# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_Au3
_database_code_depnum_ccdc_archive 'CCDC 1968678'
loop_
_audit_author_name
_audit_author_address
'Zhou Lu'
;Jinan University
China
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;
_audit_creation_date             2017-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H33 Au3 N6 O12'
_chemical_formula_sum            'C27 H33 Au3 N6 O12'
_chemical_formula_weight         1224.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONAuAg
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.03090(10)
_cell_length_b                   16.3497(2)
_cell_length_c                   25.1896(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.2110(10)
_cell_angle_gamma                90
_cell_volume                     3298.54(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11011
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      73.6550
_cell_measurement_theta_min      3.4970
_shelx_estimated_absorpt_T_max   0.187
_shelx_estimated_absorpt_T_min   0.049
_exptl_absorpt_coefficient_mu    25.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colorless
_exptl_crystal_density_diffrn    2.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20445
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.151
_diffrn_reflns_theta_min         3.225
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  87.00   0.50    0.50    --    0.00  38.00-180.00  208
  2  ω    -86.00 -34.00   0.50    0.50    --    0.00 -77.00 -90.00  104
  3  ω    -66.00  -8.00   0.50    0.50    --    0.00 -38.00 -60.00  116
  4  ω     80.00 149.00   0.50    0.90    --   95.20  45.00 120.00  138
  5  ω      6.00 112.00   0.50    0.90    --   95.20 -30.00 120.00  212
  6  ω     49.00 127.00   0.50    0.90    --   95.20 -82.00 -60.00  156
  7  ω     12.00  43.00   0.50    0.90    --   95.20 -82.00 -60.00   62
  8  ω      8.00  67.00   0.50    0.90    --   95.20 -82.00 120.00  118
  9  ω    160.00 185.00   0.50    0.90    --   95.20  45.00 120.00   50
 10  ω      6.00 111.00   0.50    0.90    --   95.20 -61.00 -60.00  210
 11  ω     87.00 126.00   0.50    0.90    --   95.20 -82.00   0.00   78
 12  ω    134.00 160.00   0.50    0.90    --   95.20  30.00 -90.00   52
 13  ω      9.00 108.00   0.50    0.90    --   95.20 -30.00 -30.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0409784000
_diffrn_orient_matrix_UB_12      0.0826465000
_diffrn_orient_matrix_UB_13      -0.0253842000
_diffrn_orient_matrix_UB_21      -0.0173716000
_diffrn_orient_matrix_UB_22      0.0430064000
_diffrn_orient_matrix_UB_23      0.0537218000
_diffrn_orient_matrix_UB_31      0.1870786000
_diffrn_orient_matrix_UB_32      -0.0140840000
_diffrn_orient_matrix_UB_33      0.0152636000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5605
_reflns_number_total             6535
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.933
_refine_diff_density_min         -1.816
_refine_diff_density_rms         0.242
_refine_ls_extinction_coef       0.000248(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.053
_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)+(0.0760P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1208
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C26(H26A,H26B), C23(H23A,H23B), C8(H8A,H8B), C17(H17A,H17B),
 C14(H14A,H14B)
2.b Me refined with riding coordinates:
 C15(H15A,H15B,H15C)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C2(H2), C11(H11)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C24(H24A,H24B,H24C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C),
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.76769(4) 0.38668(2) 0.50665(2) 0.03785(12) Uani 1 1 d . . . . .
Au2 Au 0.88170(4) 0.57381(2) 0.55434(2) 0.04013(12) Uani 1 1 d . . . . .
Au3 Au 0.61409(4) 0.55896(2) 0.44370(2) 0.04019(12) Uani 1 1 d . . . . .
N6 N 0.6203(7) 0.3787(4) 0.4387(2) 0.0380(13) Uani 1 1 d . . . . .
N5 N 0.5484(7) 0.4458(3) 0.4155(2) 0.0346(12) Uani 1 1 d . . . . .
N2 N 0.9685(7) 0.4705(4) 0.5911(2) 0.0370(13) Uani 1 1 d . . . . .
N1 N 0.9156(7) 0.3953(4) 0.5747(2) 0.0358(12) Uani 1 1 d . . . . .
N3 N 0.7807(8) 0.6767(3) 0.5190(2) 0.0379(13) Uani 1 1 d . . . . .
O9 O 0.3044(7) 0.4466(3) 0.2916(2) 0.0505(13) Uani 1 1 d . . . . .
O10 O 0.3595(8) 0.5542(4) 0.3443(2) 0.0595(16) Uani 1 1 d . . . . .
O8 O 0.5706(9) 0.8400(4) 0.3869(2) 0.0696(18) Uani 1 1 d . . . . .
N4 N 0.6932(8) 0.6708(4) 0.4711(2) 0.0402(13) Uani 1 1 d . . . . .
O7 O 0.5155(9) 0.7069(4) 0.3723(2) 0.073(2) Uani 1 1 d . . . . .
O1 O 0.8517(9) 0.2241(3) 0.5689(2) 0.0610(16) Uani 1 1 d . . . . .
O11 O 0.5671(9) 0.1753(3) 0.3895(2) 0.0714(19) Uani 1 1 d . . . . .
O6 O 0.8881(11) 0.8652(4) 0.5865(3) 0.088(2) Uani 1 1 d . . . . .
O3 O 1.2093(8) 0.5040(4) 0.7139(2) 0.0585(15) Uani 1 1 d . . . . .
C20 C 0.4698(9) 0.3389(5) 0.3662(3) 0.0426(17) Uani 1 1 d . . . . .
H20 H 0.418049 0.306851 0.339270 0.051 Uiso 1 1 calc R . . . .
O4 O 1.1328(8) 0.5991(4) 0.6545(2) 0.0632(16) Uani 1 1 d . . . . .
O5 O 0.9283(11) 0.7385(4) 0.6166(3) 0.090(3) Uani 1 1 d . . . . .
O12 O 0.7379(10) 0.2164(4) 0.4585(3) 0.084(2) Uani 1 1 d . . . . .
C3 C 1.0613(9) 0.4607(5) 0.6375(3) 0.0385(15) Uani 1 1 d . . . . .
O2 O 0.9911(11) 0.2093(4) 0.6476(3) 0.093(3) Uani 1 1 d . . . . .
C21 C 0.5708(10) 0.3127(4) 0.4093(3) 0.0410(16) Uani 1 1 d . . . . .
C2 C 1.0670(10) 0.3796(5) 0.6501(3) 0.0470(18) Uani 1 1 d . . . . .
H2 H 1.122788 0.356257 0.680016 0.056 Uiso 1 1 calc R . . . .
C1 C 0.9767(9) 0.3398(4) 0.6110(3) 0.0381(15) Uani 1 1 d . . . . .
C5 C 0.8057(13) 0.1366(5) 0.5694(4) 0.066(3) Uani 1 1 d . . . . .
H5A H 0.787074 0.120323 0.605530 0.080 Uiso 1 1 calc R . . . .
H5B H 0.702191 0.128656 0.547681 0.080 Uiso 1 1 calc R . . . .
C19 C 0.4616(9) 0.4216(4) 0.3712(3) 0.0363(15) Uani 1 1 d . . . . .
C12 C 0.6616(10) 0.7468(4) 0.4534(3) 0.0440(17) Uani 1 1 d . . . . .
C10 C 0.7965(10) 0.7563(5) 0.5301(3) 0.0453(17) Uani 1 1 d . . . . .
C11 C 0.7250(10) 0.8011(5) 0.4899(3) 0.0490(19) Uani 1 1 d . . . . .
H11 H 0.720148 0.857789 0.487664 0.059 Uiso 1 1 calc R . . . .
C7 C 1.1375(9) 0.5299(5) 0.6678(3) 0.0415(17) Uani 1 1 d . . . . .
C4 C 0.9463(12) 0.2502(5) 0.6109(3) 0.054(2) Uani 1 1 d . . . . .
C22 C 0.3702(9) 0.4831(5) 0.3356(3) 0.0407(16) Uani 1 1 d . . . . .
C26 C 0.6340(15) 0.0909(6) 0.3966(4) 0.079(3) Uani 1 1 d . . . . .
H26A H 0.631062 0.063073 0.362535 0.095 Uiso 1 1 calc R . . . .
H26B H 0.748871 0.092698 0.411450 0.095 Uiso 1 1 calc R . . . .
C25 C 0.6358(13) 0.2317(5) 0.4232(3) 0.059(2) Uani 1 1 d . . . . .
C16 C 0.5782(11) 0.7701(5) 0.4004(3) 0.053(2) Uani 1 1 d . . . . .
C6 C 0.9353(15) 0.0848(6) 0.5493(5) 0.082(3) Uani 1 1 d . . . . .
H6A H 0.962251 0.104346 0.515011 0.122 Uiso 1 1 calc GR . . . .
H6B H 0.895522 0.029564 0.546115 0.122 Uiso 1 1 calc GR . . . .
H6C H 1.033234 0.086617 0.573518 0.122 Uiso 1 1 calc GR . . . .
C13 C 0.8771(13) 0.7926(5) 0.5804(3) 0.062(2) Uani 1 1 d . . . . .
C23 C 0.2208(11) 0.5011(5) 0.2521(3) 0.053(2) Uani 1 1 d . . . . .
H23A H 0.296826 0.543623 0.242109 0.064 Uiso 1 1 calc R . . . .
H23B H 0.125049 0.526872 0.266500 0.064 Uiso 1 1 calc R . . . .
C24 C 0.1658(12) 0.4498(6) 0.2045(3) 0.065(2) Uani 1 1 d . . . . .
H24A H 0.104822 0.483172 0.178390 0.098 Uiso 1 1 calc GR . . . .
H24B H 0.095518 0.406242 0.215201 0.098 Uiso 1 1 calc GR . . . .
H24C H 0.262057 0.427182 0.189359 0.098 Uiso 1 1 calc GR . . . .
C8 C 1.2815(11) 0.5655(6) 0.7508(3) 0.057(2) Uani 1 1 d . . . . .
H8A H 1.199389 0.607041 0.757521 0.068 Uiso 1 1 calc R . . . .
H8B H 1.376421 0.591781 0.736226 0.068 Uiso 1 1 calc R . . . .
C17 C 0.4229(14) 0.7281(6) 0.3219(4) 0.073(3) Uani 1 1 d . . . . .
H17A H 0.327028 0.692393 0.315562 0.087 Uiso 1 1 calc R . . . .
H17B H 0.383723 0.784159 0.322841 0.087 Uiso 1 1 calc R . . . .
C9 C 1.3349(12) 0.5216(6) 0.8007(3) 0.071(3) Uani 1 1 d . . . . .
H9A H 1.414197 0.479974 0.793254 0.106 Uiso 1 1 calc GR . . . .
H9B H 1.239426 0.496830 0.814960 0.106 Uiso 1 1 calc GR . . . .
H9C H 1.385472 0.559559 0.826069 0.106 Uiso 1 1 calc GR . . . .
C18 C 0.5344(14) 0.7183(8) 0.2808(4) 0.097(4) Uani 1 1 d . . . . .
H18A H 0.478991 0.733994 0.247244 0.146 Uiso 1 1 calc GR . . . .
H18B H 0.568327 0.662105 0.279153 0.146 Uiso 1 1 calc GR . . . .
H18C H 0.630873 0.752200 0.288235 0.146 Uiso 1 1 calc GR . . . .
C14 C 1.0446(19) 0.7762(8) 0.6675(7) 0.123(6) Uani 1 1 d . . . . .
H14A H 1.140159 0.742348 0.678529 0.148 Uiso 1 1 calc R . . . .
H14B H 1.078437 0.832436 0.662420 0.148 Uiso 1 1 calc R . . . .
C27 C 0.5321(16) 0.0481(7) 0.4321(5) 0.090(4) Uani 1 1 d . . . . .
H27A H 0.417373 0.050646 0.418493 0.135 Uiso 1 1 calc GR . . . .
H27B H 0.543963 0.073160 0.466618 0.135 Uiso 1 1 calc GR . . . .
H27C H 0.566951 -0.007967 0.434798 0.135 Uiso 1 1 calc GR . . . .
C15 C 0.9235(17) 0.7689(10) 0.6974(7) 0.131(6) Uani 1 1 d . . . . .
H15A H 0.957943 0.787888 0.732622 0.197 Uiso 1 1 calc R . . . .
H15B H 0.830464 0.800959 0.683180 0.197 Uiso 1 1 calc R . . . .
H15C H 0.891054 0.712523 0.698993 0.197 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au2 3.3676(4) 3_766 ?
Au1 N6 2.012(6) . ?
Au1 N1 2.017(6) . ?
Au2 N2 2.026(6) . ?
Au2 N3 2.043(6) . ?
Au3 N5 2.038(6) . ?
Au3 N4 2.039(6) . ?
N6 N5 1.351(8) . ?
N6 C21 1.353(8) . ?
N5 C19 1.332(8) . ?
N2 N1 1.355(8) . ?
N2 C3 1.348(8) . ?
N1 C1 1.356(8) . ?
N3 N4 1.356(8) . ?
N3 C10 1.335(9) . ?
O9 C22 1.335(8) . ?
O9 C23 1.463(9) . ?
O10 C22 1.186(9) . ?
O8 C16 1.193(10) . ?
N4 C12 1.337(9) . ?
O7 C16 1.330(10) . ?
O7 C17 1.465(10) . ?
O1 C5 1.478(10) . ?
O1 C4 1.326(10) . ?
O11 C26 1.487(11) . ?
O11 C25 1.345(9) . ?
O6 C13 1.201(10) . ?
O3 C7 1.327(9) . ?
O3 C8 1.462(9) . ?
C20 C21 1.376(10) . ?
C20 C19 1.360(10) . ?
O4 C7 1.179(10) . ?
O5 C13 1.315(10) . ?
O5 C14 1.650(19) . ?
O12 C25 1.191(10) . ?
C3 C2 1.363(10) . ?
C3 C7 1.473(10) . ?
O2 C4 1.176(9) . ?
C21 C25 1.456(11) . ?
C2 C1 1.347(10) . ?
C1 C4 1.485(10) . ?
C5 C6 1.461(13) . ?
C19 C22 1.503(10) . ?
C12 C11 1.350(11) . ?
C12 C16 1.498(11) . ?
C10 C11 1.343(11) . ?
C10 C13 1.503(11) . ?
C26 C27 1.437(14) . ?
C23 C24 1.504(11) . ?
C8 C9 1.482(12) . ?
C17 C18 1.427(13) . ?
C14 C15 1.279(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
N6 Au1 Au2 94.79(17) . 3_766 ?
N6 Au1 N1 179.7(3) . . ?
N1 Au1 Au2 85.07(16) . 3_766 ?
N2 Au2 Au1 95.60(16) . 3_766 ?
N2 Au2 N3 176.6(2) . . ?
N3 Au2 Au1 87.81(17) . 3_766 ?
N5 Au3 N4 176.8(2) . . ?
N5 N6 Au1 121.4(4) . . ?
N5 N6 C21 108.2(6) . . ?
C21 N6 Au1 130.4(5) . . ?
N6 N5 Au3 119.6(4) . . ?
C19 N5 Au3 131.9(5) . . ?
C19 N5 N6 107.6(6) . . ?
N1 N2 Au2 121.8(4) . . ?
C3 N2 Au2 130.1(5) . . ?
C3 N2 N1 107.3(6) . . ?
N2 N1 Au1 118.4(4) . . ?
N2 N1 C1 108.1(6) . . ?
C1 N1 Au1 133.5(5) . . ?
N4 N3 Au2 119.5(4) . . ?
C10 N3 Au2 133.1(5) . . ?
C10 N3 N4 106.8(6) . . ?
C22 O9 C23 115.3(6) . . ?
N3 N4 Au3 119.5(4) . . ?
C12 N4 Au3 132.3(5) . . ?
C12 N4 N3 107.7(6) . . ?
C16 O7 C17 115.3(7) . . ?
C4 O1 C5 115.7(7) . . ?
C25 O11 C26 115.6(7) . . ?
C7 O3 C8 117.6(7) . . ?
C19 C20 C21 105.4(6) . . ?
C13 O5 C14 114.7(8) . . ?
N2 C3 C2 108.9(7) . . ?
N2 C3 C7 122.7(7) . . ?
C2 C3 C7 128.4(7) . . ?
N6 C21 C20 108.4(6) . . ?
N6 C21 C25 120.5(7) . . ?
C20 C21 C25 130.8(7) . . ?
C1 C2 C3 107.1(7) . . ?
N1 C1 C4 127.5(6) . . ?
C2 C1 N1 108.5(6) . . ?
C2 C1 C4 124.0(6) . . ?
C6 C5 O1 111.9(8) . . ?
N5 C19 C20 110.3(6) . . ?
N5 C19 C22 120.2(6) . . ?
C20 C19 C22 129.4(6) . . ?
N4 C12 C11 109.3(7) . . ?
N4 C12 C16 126.5(7) . . ?
C11 C12 C16 124.1(7) . . ?
N3 C10 C11 110.2(7) . . ?
N3 C10 C13 126.1(7) . . ?
C11 C10 C13 123.7(7) . . ?
C10 C11 C12 105.9(7) . . ?
O3 C7 C3 110.2(7) . . ?
O4 C7 O3 123.8(7) . . ?
O4 C7 C3 126.0(7) . . ?
O1 C4 C1 113.8(6) . . ?
O2 C4 O1 124.7(8) . . ?
O2 C4 C1 121.2(8) . . ?
O9 C22 C19 110.0(6) . . ?
O10 C22 O9 124.2(7) . . ?
O10 C22 C19 125.8(7) . . ?
C27 C26 O11 108.0(9) . . ?
O11 C25 C21 110.4(7) . . ?
O12 C25 O11 123.7(8) . . ?
O12 C25 C21 125.9(8) . . ?
O8 C16 O7 125.6(8) . . ?
O8 C16 C12 120.5(8) . . ?
O7 C16 C12 113.9(7) . . ?
O6 C13 O5 124.1(8) . . ?
O6 C13 C10 121.4(8) . . ?
O5 C13 C10 114.4(7) . . ?
O9 C23 C24 107.2(7) . . ?
O3 C8 C9 106.4(7) . . ?
C18 C17 O7 107.3(9) . . ?
C15 C14 O5 90.7(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 24.904
_oxdiff_exptl_absorpt_empirical_full_min 0.558
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Au9Ag
_database_code_depnum_ccdc_archive 'CCDC 1968679'
loop_
_audit_author_name
_audit_author_address
'Zhou Lu'
;Jinan University
China
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;
_audit_creation_date             2017-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2015/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C162 H198 Ag2 Au18 N36 O72), F6 P1'
_chemical_formula_sum            'C81 H99 Ag Au9 F6 N18 O36 P'
_chemical_formula_weight         3926.31
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H11 Ag0.167 Au1.5 F0.833 N3 O6 P0.167'
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'
Ag Ag -0.8971 1.1015 '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'
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'
P P 0.1023 0.0942 '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      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           'P -6c -2c'
loop_
_space_group_symop_operation_xyz
'x+, y+, z+'
'-y+, x-y+, z+'
'-x+y+, -x+, z+'
'x+, y+, -z+1/2'
'-y+, x-y+, -z+1/2'
'-x+y+, -x+, -z+1/2'
'y+, x+, -z+'
'x-y+, -y+, -z+'
'-x+, -x+y+, -z+'
'y+, x+, z+1/2'
'x-y+, -y+, z+1/2'
'-x+, -x+y+, z+1/2'

_cell_length_a                   17.9776(13)
_cell_length_b                   17.9776(13)
_cell_length_c                   20.5845(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5761.5(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8059
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7540
_cell_measurement_theta_min      3.8520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.681
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.161
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.19a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            greenish
_exptl_crystal_density_diffrn    2.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3652
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -1 0 0.0307
-5 1 0 0.0307
0 1 5 0.1843
0 -1 -5 0.1843
-2 5 0 0.0410
2 -5 0 0.0410
-4 -1 0 0.0181
4 -3 0 0.0302

_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.061
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9758 -0.9871 -0.0131 0.2057 0.0229 -0.0192
-4.9758 0.9871 0.0131 -0.2057 -0.0229 0.0192
-0.0081 0.9959 4.9575 0.0321 -0.0117 0.1734
0.0081 -0.9959 -4.9575 -0.0321 0.0117 -0.1734
-1.9996 4.9765 -0.0038 -0.0297 0.1842 0.0651
1.9996 -4.9765 0.0038 0.0297 -0.1842 -0.0651
-3.9999 -0.9997 0.0001 -0.1862 -0.0940 -0.0075
3.9999 -2.9998 -0.0003 0.1399 -0.0748 -0.0429

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28858
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         3.601
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00  31.00   0.50    8.00    --   -3.50 -57.00 -60.00  246
  2  ω     13.00  38.00   0.50    8.00    --   -3.50  57.00 -60.00   50
  3  ω      9.00  21.50   0.50    8.00    --   -3.50  57.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0436515000
_diffrn_orient_matrix_UB_12      0.0115726000
_diffrn_orient_matrix_UB_13      0.0042219000
_diffrn_orient_matrix_UB_21      0.0129465000
_diffrn_orient_matrix_UB_22      0.0422128000
_diffrn_orient_matrix_UB_23      -0.0108112000
_diffrn_orient_matrix_UB_31      -0.0012746000
_diffrn_orient_matrix_UB_32      0.0126012000
_diffrn_orient_matrix_UB_33      0.0324451000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3496
_reflns_number_total             4039
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.19a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.19a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.19a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Flack x determined using 1445 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4039
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+1.5111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0511
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-F1
 1.6 with sigma of 0.02
 C14-O6 \\sim C5-O2
 with sigma of 0.005
 C15-C14 \\sim C6-C5
 with sigma of 0.005
 C15-O6 \\sim C6-O2
 with sigma of 0.005
 C15-C14 \\sim C9-C8
 with sigma of 0.01
 C14-O6 \\sim C8-O4
 with sigma of 0.01
 C15-O6 \\sim C9-O4
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Ag2) = Uanis(Ag2A)
Uanis(Au2) = Uanis(Au2A)
Uanis(O4) = Uanis(C8)
4. Others
 Sof(Au2A)=1-FVAR(1)
 Sof(Ag2A)=0.16667*(1-FVAR(2))
 Sof(Ag2)=0.16667*FVAR(2)
 Sof(Au2)=FVAR(1)
 Fixed Sof: C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5)
 P1(0.16666) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) F2(0.33333) F1(0.66667) C8(0.5)
 H8B(0.5)
5.a Riding coordinates:
 C6(H6A,H6B,H6C), C15(H15A,H15B,H15C)
5.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C17(H17A,H17B), C14(H14A,H14B), C8(H8A,H8B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11)
5.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Ag2 Ag 1.0000 1.0000 0.5000 0.0583(4) Uani 0.8226(14) 6 d S T P A 1
Au1 Au 0.87331(3) 0.93266(3) 0.2500 0.04922(11) Uani 1 2 d S T P . .
Au2 Au 0.87800(6) 0.90173(6) 0.40641(2) 0.05738(14) Uani 0.8226(14) 1 d . . . A
1
C1 C 0.8179(8) 0.7389(8) 0.2500 0.059(3) Uani 1 2 d S T P . .
C2 C 0.8555(10) 0.6900(8) 0.2500 0.073(4) Uani 1 2 d S T P A .
H2 H 0.8277 0.6303 0.2500 0.088 Uiso 1 2 calc RS T P . .
C3 C 0.9420(8) 0.7451(7) 0.2500 0.058(3) Uani 1 2 d S T P . .
C4 C 0.7232(9) 0.7031(9) 0.2500 0.079(4) Uani 1 2 d S T P A .
C5 C 0.6061(9) 0.7250(13) 0.2344(11) 0.081(10) Uani 0.5 1 d D . . A -1
H5A H 0.5848 0.6792 0.2025 0.097 Uiso 0.5 1 calc R . . A -1
H5B H 0.5943 0.7695 0.2203 0.097 Uiso 0.5 1 calc R . . A -1
C6 C 0.5693(13) 0.690(2) 0.3077(12) 0.179(18) Uani 0.5 1 d D . . A -1
H6A H 0.6143 0.7067 0.3393 0.268 Uiso 0.5 1 d R . . A -1
H6B H 0.5434 0.6291 0.2996 0.268 Uiso 0.5 1 d R . . A -1
H6C H 0.5267 0.7021 0.3240 0.268 Uiso 0.5 1 d R . . A -1
C7 C 1.0152(12) 0.7288(10) 0.2500 0.080(4) Uani 1 2 d S T P A .
C10 C 0.8854(7) 0.7330(8) 0.4119(4) 0.078(3) Uani 1 1 d . . . . .
C11 C 0.9449(9) 0.7067(8) 0.4163(5) 0.086(3) Uani 1 1 d . . . . .
H11 H 0.9348 0.6508 0.4188 0.103 Uiso 1 1 calc R . . . .
C12 C 1.0229(7) 0.7817(7) 0.4163(4) 0.073(3) Uani 1 1 d . . . . .
C13 C 0.7912(9) 0.6831(9) 0.4094(6) 0.096(4) Uani 1 1 d . . . . .
C16 C 1.1081(8) 0.7908(8) 0.4217(6) 0.086(3) Uani 1 1 d . . . . .
C17 C 1.1817(11) 0.7120(11) 0.4314(9) 0.155(6) Uani 1 1 d . . . . .
H17A H 1.2119 0.7242 0.3903 0.186 Uiso 1 1 calc R . . . .
H17B H 1.2185 0.7571 0.4615 0.186 Uiso 1 1 calc R . . . .
C18 C 1.1711(16) 0.6384(15) 0.4535(13) 0.262(14) Uani 1 1 d . . . . .
H18A H 1.1532 0.5976 0.4186 0.394 Uiso 1 1 calc GR . . . .
H18B H 1.1279 0.6170 0.4869 0.394 Uiso 1 1 calc GR . . . .
H18C H 1.2243 0.6472 0.4712 0.394 Uiso 1 1 calc GR . . . .
P1 P 0.3333 0.6667 0.2748(5) 0.099(4) Uani 0.5 3 d DS T P . .
N1 N 0.8783(6) 0.8222(6) 0.2500 0.047(2) Uani 1 2 d S T P A .
N2 N 0.9562(7) 0.8280(6) 0.2500 0.054(2) Uani 1 2 d S T P A .
N3 N 0.9267(5) 0.8204(5) 0.4101(3) 0.062(2) Uani 1 1 d . . . . .
N4 N 1.0120(5) 0.8498(5) 0.4126(3) 0.0640(19) Uani 1 1 d . . . . .
O1 O 0.6745(7) 0.6256(7) 0.2500 0.115(4) Uani 1 2 d S T P . .
O2 O 0.6988(6) 0.7593(7) 0.2500 0.105(4) Uani 1 2 d DS T P . .
O3 O 1.0856(8) 0.7802(9) 0.2500 0.177(9) Uani 1 2 d S T P . .
O4 O 0.9842(7) 0.6470(7) 0.2500 0.110(3) Uani 1 2 d DS T P . .
O5 O 0.7443(7) 0.7112(7) 0.4022(6) 0.144(4) Uani 1 1 d . . . . .
O6 O 0.7626(6) 0.6015(6) 0.4110(5) 0.135(3) Uani 1 1 d D . . . .
O7 O 1.1743(6) 0.8598(7) 0.4303(6) 0.136(4) Uani 1 1 d . . . . .
O8 O 1.1049(6) 0.7165(6) 0.4220(4) 0.117(3) Uani 1 1 d . . . . .
C9 C 1.005(2) 0.5367(17) 0.2911(14) 0.165(14) Uani 0.5 1 d D . . A -1
H9A H 0.9578 0.4874 0.2713 0.247 Uiso 0.5 1 calc GR . . A -1
H9B H 0.9854 0.5533 0.3287 0.247 Uiso 0.5 1 calc GR . . A -1
H9C H 1.0482 0.5228 0.3039 0.247 Uiso 0.5 1 calc GR . . A -1
C15 C 0.6560(16) 0.4636(14) 0.379(2) 0.35(2) Uani 1 1 d D . . . .
H15A H 0.6817 0.4698 0.3374 0.532 Uiso 1 1 d R . . . .
H15B H 0.5954 0.4238 0.3766 0.532 Uiso 1 1 d R . . . .
H15C H 0.6815 0.4424 0.4098 0.532 Uiso 1 1 d R . . . .
C14 C 0.6668(10) 0.5512(12) 0.4134(14) 0.274(17) Uani 1 1 d D . . . .
H14A H 0.6405 0.5773 0.3879 0.329 Uiso 1 1 calc R . . . .
H14B H 0.6448 0.5414 0.4575 0.329 Uiso 1 1 calc R . . . .
F2 F 0.3321(18) 0.5903(14) 0.2500 0.200(12) Uani 0.6667 2 d S T P . .
F1 F 0.338(2) 0.7393(17) 0.3069(13) 0.359(17) Uani 0.6667 1 d D . . . .
C8 C 1.0465(11) 0.6162(11) 0.2390(17) 0.110(3) Uani 0.5 1 d D . . A -1
H8A H 1.1049 0.6593 0.2502 0.132 Uiso 0.5 1 calc RS T P A -1
H8B H 1.0447 0.5966 0.1948 0.132 Uiso 0.5 1 calc R . . A -1
Au2A Au 0.8806(3) 0.9000(3) 0.42430(13) 0.05738(14) Uani 0.1774(14) 1 d . . . A
2
Ag2A Ag 1.0000 1.0000 0.3334(4) 0.0583(4) Uani 0.0887(7) 3 d S T P A 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
AG2Ab Au1 2.616(5) 2_765 ?
AG2Ab Au1 2.617(5) 3_675 ?
AU2Ab N4 2.089(9) 3_675 ?
AG2Ab Au2A 2.735(7) 2_765 ?
AG2Ab Au2A 2.735(7) 3_675 ?
AU2Ab Au2A 3.175(6) 7_556 ?
AU2Ab Ag2A 2.735(7) . ?
Au1 Au2 3.2756(4) 4 ?
Au1 N1 2.033(9) . ?
Au1 N2 2.011(10) 3_675 ?
Au1 Ag2A 2.617(5) 4 ?
Au1 Ag2A 2.617(5) . ?
C1 C2 1.352(19) . ?
C1 C4 1.489(18) . ?
C1 N1 1.339(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.36(2) . ?
C3 C7 1.48(2) . ?
C3 N2 1.382(15) . ?
C4 O1 1.219(18) . ?
C4 O2 1.289(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.64(2) . ?
C5 O2 1.494(13) . ?
C6 H6A 0.9599 . ?
C6 H6B 0.9597 . ?
C6 H6C 0.9603 . ?
C7 O3 1.13(2) . ?
C7 O4 1.286(17) . ?
C10 C11 1.371(17) . ?
C10 C13 1.469(16) . ?
C10 N3 1.362(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(17) . ?
C12 C16 1.461(15) . ?
C12 N4 1.337(12) . ?
C13 O5 1.189(16) . ?
C13 O6 1.290(16) . ?
C16 O7 1.229(16) . ?
C16 O8 1.308(13) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.32(2) . ?
C17 O8 1.436(15) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
P1 P1 1.02(2) 4 ?
P1 F2 1.454(16) 3_565 ?
P1 F2 1.454(16) 2_665 ?
P1 F2 1.454(16) . ?
P1 F1 1.43(2) 2_665 ?
P1 F1 2.11(2) 6_565 ?
P1 F1 1.43(2) . ?
P1 F1 1.43(2) 3_565 ?
P1 F1 2.11(2) 4 ?
P1 F1 2.11(2) 5_665 ?
N1 N2 1.351(13) . ?
N2 Au1 2.011(10) 2_765 ?
N3 N4 1.350(11) . ?
N3 Au2A 2.002(8) . ?
N4 Au2 2.016(8) 2_765 ?
N4 Au2A 2.089(9) 2_765 ?
O4 C8 1.495(14) . ?
O6 C14 1.494(13) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C8 1.64(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9602 . ?
C15 H15C 0.9598 . ?
C15 C14 1.64(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
F2 P1 1.454(16) 4 ?
F2 F1 1.72(3) 6_565 ?
F2 F1 1.72(3) 3_565 ?
F1 P1 2.11(2) 4 ?
F1 F2 1.72(3) 2_665 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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
AG2Ab AU2Ab Au2A 130.55(16) . 7_556 ?
AU2Ab AG2Ab Au2A 78.4(2) . 3_675 ?
AU2Ab AG2Ab Au2A 78.4(2) . 2_765 ?
AU2Ab AG2Ab Au2A 78.4(2) 3_675 2_765 ?
AG2Ab Au1 Ag2A 82.1(3) . 4 ?
Au1 AG2Ab Au1 81.6(2) 2_765 . ?
Au1 AG2Ab Au1 81.6(2) 2_765 3_675 ?
N1 Au1 Au2 79.436(16) . 4 ?
N1 Au1 Ag2A 89.9(2) . . ?
N1 Au1 Ag2A 89.9(2) . 4 ?
N2 Au1 Au2 100.536(17) 3_675 4 ?
N2 Au1 N1 178.5(4) 3_675 . ?
N2 Au1 Ag2A 88.9(2) 3_675 . ?
N2 Au1 Ag2A 88.9(2) 3_675 4 ?
C2 C1 C4 123.7(12) . . ?
N1 C1 C2 109.7(11) . . ?
N1 C1 C4 126.6(12) . . ?
Au1 AG2Ab Au1 81.6(2) . 3_675 ?
Au1 AG2Ab Au2A 123.53(10) 3_675 2_765 ?
Au1 AG2Ab Au2A 123.53(10) 2_765 . ?
Au1 AG2Ab Au2A 85.94(8) 3_675 3_675 ?
Au1 AG2Ab Au2A 149.93(10) 3_675 . ?
Au1 AG2Ab Au2A 149.93(10) . 2_765 ?
Au1 AG2Ab Au2A 123.53(10) . 3_675 ?
C1 C2 H2 126.6 . . ?
C1 C2 C3 106.7(10) . . ?
Au1 AG2Ab Au2A 85.94(8) . . ?
C3 C2 H2 126.6 . . ?
Au1 AG2Ab Au2A 149.93(10) 2_765 3_675 ?
C2 C3 C7 131.2(13) . . ?
C2 C3 N2 108.2(12) . . ?
N2 C3 C7 120.6(12) . . ?
O1 C4 C1 120.5(14) . . ?
O1 C4 O2 124.4(15) . . ?
O2 C4 C1 115.2(11) . . ?
H5A C5 H5B 110.0 . . ?
C6 C5 H5A 112.5 . . ?
C6 C5 H5B 112.5 . . ?
O2 C5 H5A 112.5 . . ?
O2 C5 H5B 112.5 . . ?
Au1 AG2Ab Au2A 85.94(8) 2_765 2_765 ?
O2 C5 C6 96.4(12) . . ?
C5 C6 H6A 112.7 . . ?
C5 C6 H6B 98.8 . . ?
C5 C6 H6C 116.3 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 AU2Ab N4 164.8(3) . 3_675 ?
N3 AU2Ab Au2A 87.5(2) . 7_556 ?
N3 AU2Ab Ag2A 84.3(3) . . ?
N4 AU2Ab Au2A 107.4(3) 3_675 7_556 ?
N4 AU2Ab Ag2A 83.6(2) 3_675 . ?
O3 C7 C3 125.3(14) . . ?
O3 C7 O4 126.9(16) . . ?
O4 C7 C3 107.8(15) . . ?
C11 C10 C13 130.7(12) . . ?
N3 C10 C11 109.3(9) . . ?
N3 C10 C13 120.0(10) . . ?
C10 C11 H11 127.7 . . ?
C10 C11 C12 104.5(10) . . ?
C12 C11 H11 127.7 . . ?
C11 C12 C16 127.4(10) . . ?
N4 C12 C11 110.6(10) . . ?
N4 C12 C16 121.9(11) . . ?
O5 C13 C10 126.2(13) . . ?
O5 C13 O6 121.6(14) . . ?
O6 C13 C10 112.1(13) . . ?
O7 C16 C12 123.7(10) . . ?
O7 C16 O8 123.8(11) . . ?
O8 C16 C12 112.2(11) . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
C18 C17 O8 116.1(17) . . ?
O8 C17 H17A 108.3 . . ?
O8 C17 H17B 108.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 P1 F2 69.4(5) 4 . ?
P1 P1 F2 69.4(5) 4 3_565 ?
P1 P1 F2 69.4(5) 4 2_665 ?
P1 P1 F1 37.0(8) 4 4 ?
P1 P1 F1 117.5(13) 4 3_565 ?
P1 P1 F1 37.0(8) 4 6_565 ?
P1 P1 F1 117.5(13) 4 2_665 ?
P1 P1 F1 37.0(8) 4 5_665 ?
P1 P1 F1 117.5(13) 4 . ?
F2 P1 F2 108.3(5) 3_565 2_665 ?
F2 P1 F2 108.3(5) 2_665 . ?
F2 P1 F2 108.3(5) 3_565 . ?
F2 P1 F1 57.3(11) 3_565 4 ?
F2 P1 F1 106.4(10) 2_665 5_665 ?
F2 P1 F1 57.3(11) 2_665 6_565 ?
F2 P1 F1 54.3(11) 2_665 4 ?
F2 P1 F1 106.4(10) 3_565 6_565 ?
F2 P1 F1 106.4(10) . 4 ?
F2 P1 F1 54.3(11) . 6_565 ?
F2 P1 F1 54.3(11) 3_565 5_665 ?
F2 P1 F1 57.3(11) . 5_665 ?
F1 P1 F2 172.7(15) 3_565 3_565 ?
F1 P1 F2 77.2(15) 2_665 . ?
F1 P1 F2 77.2(15) . 3_565 ?
F1 P1 F2 172.7(15) 2_665 2_665 ?
F1 P1 F2 77.2(15) 3_565 2_665 ?
F1 P1 F2 73.5(15) 3_565 . ?
F1 P1 F2 73.5(15) 2_665 3_565 ?
F1 P1 F2 172.7(15) . . ?
F1 P1 F2 73.5(15) . 2_665 ?
F1 P1 F1 81(2) 2_665 5_665 ?
F1 P1 F1 100.4(16) . 3_565 ?
F1 P1 F1 129.5(9) 2_665 6_565 ?
F1 P1 F1 129.5(9) 3_565 5_665 ?
F1 P1 F1 129.5(9) . 5_665 ?
F1 P1 F1 81(2) . 4 ?
F1 P1 F1 100.4(16) . 2_665 ?
F1 P1 F1 129.5(9) 2_665 4 ?
F1 P1 F1 100.4(16) 2_665 3_565 ?
F1 P1 F1 62.8(13) 4 6_565 ?
F1 P1 F1 129.5(9) . 6_565 ?
F1 P1 F1 62.8(13) 5_665 6_565 ?
F1 P1 F1 129.5(9) 3_565 4 ?
F1 P1 F1 62.8(13) 4 5_665 ?
F1 P1 F1 81(2) 3_565 6_565 ?
C1 N1 Au1 133.2(8) . . ?
C1 N1 N2 108.5(10) . . ?
N2 N1 Au1 118.3(8) . . ?
C3 N2 Au1 129.8(9) . 2_765 ?
N1 N2 Au1 123.2(8) . 2_765 ?
N1 N2 C3 106.9(10) . . ?
C10 N3 Au2 130.1(6) . . ?
C10 N3 Au2A 129.8(6) . . ?
N4 N3 Au2 121.9(6) . . ?
N4 N3 C10 107.9(8) . . ?
N4 N3 Au2A 120.6(6) . . ?
C12 N4 Au2 130.8(8) . 2_765 ?
C12 N4 N3 107.6(9) . . ?
C12 N4 Au2A 130.4(8) . 2_765 ?
N3 N4 Au2 121.5(6) . 2_765 ?
N3 N4 Au2A 121.2(6) . 2_765 ?
C4 O2 C5 115.0(13) . . ?
C7 O4 C8 116.6(13) . . ?
C13 O6 C14 111.9(13) . . ?
C16 O8 C17 120.3(12) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H15A C15 H15B 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15A 116.9 . . ?
C14 C15 H15B 106.6 . . ?
C14 C15 H15C 104.6 . . ?
O6 C14 C15 96.5(11) . . ?
O6 C14 H14A 112.4 . . ?
O6 C14 H14B 112.4 . . ?
C15 C14 H14A 112.4 . . ?
C15 C14 H14B 112.4 . . ?
H14A C14 H14B 110.0 . . ?
P1 F2 P1 41.2(10) . 4 ?
P1 F2 F1 82.5(13) 4 3_565 ?
P1 F2 F1 82.5(13) . 6_565 ?
P1 F2 F1 52.5(10) 4 6_565 ?
P1 F2 F1 52.5(10) . 3_565 ?
F1 F2 F1 85(2) 3_565 6_565 ?
P1 F1 P1 25.5(7) . 4 ?
P1 F1 F2 53.9(11) . 2_665 ?
F2 F1 P1 43.2(7) 2_665 4 ?
O4 C8 C9 97.3(13) . . ?
O4 C8 H8A 112.3 . . ?
O4 C8 H8B 112.3 . . ?
C9 C8 H8A 112.3 . . ?
C9 C8 H8B 112.3 . . ?
H8A C8 H8B 109.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.265
_oxdiff_exptl_absorpt_empirical_full_min 0.842

# start Validation Reply Form
_vrf_PLAT430_Au9Ag               
;
PROBLEM: Short Inter D...A Contact  P1     ..  P1      ..       1.02 Ang.  
RESPONSE: Short contacts between disordered fragments are to be expected.
;
# end Validation Reply Form
_exptl_crystal_preparation       Luminescent
