# Supplementary Information (SI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_as245
_database_code_depnum_ccdc_archive 'CCDC 2357277'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;EPFL
Switzerland
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_audit_creation_date             2024-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H39 Au3 N6'
_chemical_formula_sum            'C36 H39 Au3 N6'
_chemical_formula_weight         1146.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H39 Au3 N6'
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'
N N 0.0311 0.0180 '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'

_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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.92744(9)
_cell_length_b                   13.7395(3)
_cell_length_c                   20.7053(4)
_cell_angle_alpha                79.4971(16)
_cell_angle_beta                 83.0769(13)
_cell_angle_gamma                85.9397(13)
_cell_volume                     1643.84(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13283
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      74.4220
_cell_measurement_theta_min      2.1720
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.033
_exptl_absorpt_coefficient_mu    24.942
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.030
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.115a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1068
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0080
0 1 0 0.0080
-2 -1 1 0.2002
1 0 0 0.2164
0 0 1 0.0068
0 0 -1 0.0038
0 8 8 0.0068
0 -8 -8 0.0068

_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
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
-0.0002 -0.9996 -0.0006 -0.0633 -0.0620 -0.0719
0.0002 0.9996 0.0006 0.0633 0.0620 0.0719
-2.0005 -0.9987 0.9998 -0.1492 -0.4132 0.3266
1.0002 -0.0005 -0.0000 0.0670 0.1470 -0.2065
0.0000 -0.0002 1.0004 0.0482 -0.0572 -0.0144
-0.0000 0.0002 -1.0004 -0.0482 0.0572 0.0144
0.0022 7.9947 8.0081 0.8926 0.0386 0.4597
-0.0022 -7.9947 -8.0081 -0.8926 -0.0386 -0.4597

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26455
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.630
_diffrn_reflns_theta_min         2.183
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -33.00   0.50    1.00    --  -66.85 112.00  -3.00   68
  2  ω    -83.00 -58.00   0.50    1.00    --  -69.26 112.00  -3.00   50
  3  ω     45.00  86.00   0.50    1.00    --   69.46-112.00 -96.00   82
  4  ω     39.00  65.00   0.50    1.00    --   78.01-112.00 -96.00   52
  5  ω     72.00  97.00   0.50    1.00    --   78.01-112.00 -96.00   50
  6  ω     26.00  51.00   0.50    1.00    --   66.10-112.00 -96.00   50
  7  ω     43.00  92.00   0.50    1.00    --   66.10-125.00   0.00   98
  8  ω     28.00  57.00   0.50    1.00    --   66.10 -95.00 -60.00   58
  9  ω     30.00  56.00   0.50    1.00    --   66.10 -95.00  90.00   52
 10  ω     28.00  60.00   0.50    1.00    --   66.10 -95.00-180.00   64
 11  ω   -108.00 -69.00   0.50    1.00    --  -66.85 -15.00 150.00   78
 12  ω   -110.00 -42.00   0.50    1.00    --  -66.85 -15.00 -90.00  136
 13  ω    -70.00 -36.00   0.50    1.00    --  -66.85   0.00  90.00   68
 14  ω    -91.00 -65.00   0.50    1.00    --  -66.85 125.00  90.00   52
 15  ω    -68.00 -37.00   0.50    1.00    --  -66.85   0.00-120.00   62
 16  ω    -64.00 -38.00   0.50    1.00    --  -66.85 125.00  90.00   52
 17  ω   -111.00 -56.00   0.50    1.00    --  -66.85 -15.00  60.00  110
 18  ω    -61.00 -35.00   0.50    1.00    --  -66.85 -15.00 150.00   52
 19  ω    -71.00 -32.00   0.50    1.00    --  -69.26   0.00 -30.00   78
 20  ω    -66.00 -33.00   0.50    1.00    --  -69.26   0.00 120.00   66
 21  ω    -95.00 -35.00   0.50    1.00    --  -69.26 125.00  30.00  120
 22  ω    -67.00 -33.00   0.50    1.00    --  -69.26   0.00-180.00   68
 23  ω    -96.00 -60.00   0.50    1.00    --  -69.26 125.00 150.00   72
 24  ω     33.00  58.00   0.50    1.00    --   69.46 -95.00  30.00   50
 25  ω     36.00  96.00   0.50    1.00    --   69.46-125.00  30.00  120
 26  ω     32.00  57.00   0.50    1.00    --   69.46 -95.00-150.00   50
 27  ω     32.00  57.00   0.50    1.00    --   69.46 -95.00-180.00   50
 28  ω     47.00  95.00   0.50    1.00    --   69.46-125.00-180.00   96
 29  ω    -70.00 -38.00   0.50    1.00    --  -74.75 143.00-153.95   64
 30  ω   -113.00 -87.00   0.50    1.00    --  -74.75 142.00 171.77   52
 31  ω   -110.00 -84.00   0.50    1.00    --  -74.75 143.00-153.95   52
 32  ω    -74.00 -49.00   0.50    1.00    --  -74.75 143.00-134.13   50
 33  ω     79.00 104.00   0.50    1.00    --   78.01-125.00   0.00   50
 34  ω     42.00 108.00   0.50    1.00    --   78.01   0.00  60.00  132
 35  ω     66.00 106.00   0.50    1.00    --   78.01   0.00 -60.00   80
 36  ω     41.00  83.00   0.50    1.00    --   78.01 -95.00  60.00   84
 37  ω     80.00 105.00   0.50    1.00    --   78.01-125.00  60.00   50
 38  ω     40.00  65.00   0.50    1.00    --   78.01-125.00  60.00   50
 39  ω     58.00 108.00   0.50    1.00    --   78.01  15.00-180.00  100
 40  ω     49.00  74.00   0.50    1.00    --   78.01 -95.00 -60.00   50
 41  ω     79.00 104.00   0.50    1.00    --   78.01-125.00 -90.00   50
 42  ω     59.00 105.00   0.50    1.00    --   78.01-125.00 150.00   92
 43  ω     38.00 105.00   0.50    1.00    --   78.01-125.00-120.00  134
 44  ω     80.00 105.00   0.50    1.00    --   78.01-125.00  30.00   50
 45  ω     53.00 118.00   0.50    1.00    --   78.01  15.00  60.00  130
 46  ω     43.00  70.00   0.50    1.00    --   78.01 -95.00 120.00   54
 47  ω     43.00  69.00   0.50    1.00    --   78.01-125.00  30.00   52
 48  ω     80.00 105.00   0.50    1.00    --   78.01-125.00 -60.00   50
 49  ω     80.00 105.00   0.50    1.00    --   78.01-125.00-180.00   50
 50  ω     39.00  65.00   0.50    1.00    --   78.01-125.00 -60.00   52
 51  ω     46.00  94.00   0.50    1.00    --   78.01   0.00-180.00   96
 52  ω     79.00 104.00   0.50    1.00    --   78.01-125.00 120.00   50
 53  ω     36.00  62.00   0.50    1.00    --   78.01-125.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0670500000
_diffrn_orient_matrix_UB_12      0.0633293000
_diffrn_orient_matrix_UB_13      0.0482223000
_diffrn_orient_matrix_UB_21      0.1470225000
_diffrn_orient_matrix_UB_22      0.0620016000
_diffrn_orient_matrix_UB_23      -0.0571222000
_diffrn_orient_matrix_UB_31      -0.2064130000
_diffrn_orient_matrix_UB_32      0.0719884000
_diffrn_orient_matrix_UB_33      -0.0144121000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5633
_reflns_number_total             6463
_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 1.171.43.115a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.116a 64-bit (release 22-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         1.550
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.083
_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)+(0.0498P)²+0.3822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0814
_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:
 C6(H6A,H6B), C18(H18A,H18B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.53330(4) 0.32681(2) 0.32789(2) 0.02444(8) Uani 1 1 d . . . . .
Au2 Au 0.34568(4) 0.50156(2) 0.20671(2) 0.02426(8) Uani 1 1 d . . . . .
Au3 Au 0.02827(4) 0.45568(2) 0.35293(2) 0.02432(8) Uani 1 1 d . . . . .
N1 N 0.7140(8) 0.3514(4) 0.2394(2) 0.0251(10) Uani 1 1 d . . . . .
N2 N 0.6349(8) 0.4217(4) 0.1900(2) 0.0260(11) Uani 1 1 d . . . . .
N3 N 0.0546(8) 0.5812(4) 0.2222(2) 0.0254(11) Uani 1 1 d . . . . .
N4 N -0.0783(8) 0.5601(4) 0.2804(3) 0.0249(10) Uani 1 1 d . . . . .
N5 N 0.1420(8) 0.3559(4) 0.4264(3) 0.0268(11) Uani 1 1 d . . . . .
N6 N 0.3446(8) 0.3020(4) 0.4153(2) 0.0254(10) Uani 1 1 d . . . . .
C1 C 0.9165(9) 0.3150(5) 0.2144(3) 0.0247(12) Uani 1 1 d . . . . .
C2 C 0.9690(10) 0.3598(5) 0.1510(3) 0.0287(13) Uani 1 1 d . . . . .
C3 C 0.7875(10) 0.4268(5) 0.1363(3) 0.0276(13) Uani 1 1 d . . . . .
C4 C 1.0505(11) 0.2365(5) 0.2566(3) 0.0345(15) Uani 1 1 d . . . . .
H4A H 1.157809 0.267908 0.277854 0.052 Uiso 1 1 calc R U . . .
H4B H 1.134688 0.192374 0.228886 0.052 Uiso 1 1 calc R U . . .
H4C H 0.946386 0.198005 0.290527 0.052 Uiso 1 1 calc R U . . .
C5 C 0.7457(11) 0.4964(5) 0.0737(3) 0.0349(15) Uani 1 1 d . . . . .
H5A H 0.697522 0.459105 0.042121 0.052 Uiso 1 1 calc R U . . .
H5B H 0.886182 0.529212 0.054729 0.052 Uiso 1 1 calc R U . . .
H5C H 0.626234 0.546371 0.083392 0.052 Uiso 1 1 calc R U . . .
C6 C 1.1867(10) 0.3469(5) 0.1061(3) 0.0317(14) Uani 1 1 d . . . . .
H6A H 1.314733 0.338194 0.133589 0.038 Uiso 1 1 calc R U . . .
H6B H 1.207567 0.409551 0.074215 0.038 Uiso 1 1 calc R U . . .
C7 C 1.2080(10) 0.2623(5) 0.0668(3) 0.0277(13) Uani 1 1 d . . . . .
C8 C 1.4123(10) 0.2464(4) 0.0291(3) 0.0269(13) Uani 1 1 d . . . . .
H8 H 1.532199 0.289808 0.026435 0.032 Uiso 1 1 calc R U . . .
C9 C 1.4424(12) 0.1669(5) -0.0050(3) 0.0356(15) Uani 1 1 d . . . . .
H9 H 1.583236 0.156105 -0.030557 0.043 Uiso 1 1 calc R U . . .
C10 C 1.2698(12) 0.1041(5) -0.0019(4) 0.0391(16) Uani 1 1 d . . . . .
H10 H 1.290301 0.049714 -0.024909 0.047 Uiso 1 1 calc R U . . .
C11 C 1.0655(13) 0.1213(5) 0.0351(4) 0.0397(16) Uani 1 1 d . . . . .
H11 H 0.944909 0.078362 0.037466 0.048 Uiso 1 1 calc R U . . .
C12 C 1.0350(10) 0.1993(5) 0.0686(3) 0.0310(14) Uani 1 1 d . . . . .
H12 H 0.892662 0.210304 0.093281 0.037 Uiso 1 1 calc R U . . .
C13 C -0.0539(10) 0.6534(5) 0.1835(3) 0.0303(14) Uani 1 1 d . . . . .
C14 C -0.2580(10) 0.6796(4) 0.2168(3) 0.0252(12) Uani 1 1 d . . . . .
C15 C -0.2704(10) 0.6178(5) 0.2779(3) 0.0293(14) Uani 1 1 d . . . . .
C16 C 0.0476(12) 0.6959(5) 0.1152(3) 0.0339(15) Uani 1 1 d . . . . .
H16A H -0.072742 0.710481 0.085734 0.051 Uiso 1 1 calc R U . . .
H16B H 0.160438 0.647871 0.098850 0.051 Uiso 1 1 calc R U . . .
H16C H 0.121556 0.757074 0.116205 0.051 Uiso 1 1 calc R U . . .
C17 C -0.4507(10) 0.6114(5) 0.3350(3) 0.0306(14) Uani 1 1 d . . . . .
H17A H -0.426284 0.660107 0.362286 0.046 Uiso 1 1 calc R U . . .
H17B H -0.444032 0.544643 0.361533 0.046 Uiso 1 1 calc R U . . .
H17C H -0.600246 0.625104 0.318716 0.046 Uiso 1 1 calc R U . . .
C18 C -0.4352(11) 0.7554(5) 0.1899(3) 0.0322(14) Uani 1 1 d . . . . .
H18A H -0.583872 0.739831 0.215722 0.039 Uiso 1 1 calc R U . . .
H18B H -0.447841 0.748525 0.143696 0.039 Uiso 1 1 calc R U . . .
C19 C -0.3910(10) 0.8635(5) 0.1907(3) 0.0282(13) Uani 1 1 d . . . . .
C20 C -0.2010(11) 0.8915(5) 0.2156(3) 0.0351(15) Uani 1 1 d . . . . .
H20 H -0.089632 0.842418 0.231040 0.042 Uiso 1 1 calc R U . . .
C21 C -0.1735(12) 0.9894(6) 0.2178(4) 0.0443(18) Uani 1 1 d . . . . .
H21 H -0.044907 1.007135 0.235625 0.053 Uiso 1 1 calc R U . . .
C22 C -0.3314(12) 1.0623(5) 0.1944(4) 0.0438(18) Uani 1 1 d . . . . .
H22 H -0.311647 1.129717 0.196261 0.053 Uiso 1 1 calc R U . . .
C23 C -0.5173(13) 1.0367(5) 0.1684(4) 0.0416(17) Uani 1 1 d . . . . .
H23 H -0.625104 1.086740 0.151905 0.050 Uiso 1 1 calc R U . . .
C24 C -0.5480(11) 0.9378(5) 0.1663(3) 0.0338(14) Uani 1 1 d . . . . .
H24 H -0.676335 0.920767 0.148091 0.041 Uiso 1 1 calc R U . . .
C25 C 0.0592(10) 0.3303(5) 0.4896(3) 0.0281(13) Uani 1 1 d . . . . .
C26 C 0.2066(11) 0.2584(5) 0.5207(3) 0.0291(13) Uani 1 1 d . . . . .
C27 C 0.3800(10) 0.2426(5) 0.4728(3) 0.0279(13) Uani 1 1 d . . . . .
C28 C -0.1586(11) 0.3783(5) 0.5171(3) 0.0348(15) Uani 1 1 d . . . . .
H28A H -0.125472 0.417710 0.549490 0.052 Uiso 1 1 calc R U . . .
H28B H -0.263050 0.326959 0.538613 0.052 Uiso 1 1 calc R U . . .
H28C H -0.228933 0.421504 0.481113 0.052 Uiso 1 1 calc R U . . .
C29 C 0.5841(10) 0.1726(5) 0.4765(3) 0.0312(14) Uani 1 1 d . . . . .
H29A H 0.562542 0.117237 0.454392 0.047 Uiso 1 1 calc R U . . .
H29B H 0.604743 0.147245 0.522949 0.047 Uiso 1 1 calc R U . . .
H29C H 0.719028 0.207372 0.454702 0.047 Uiso 1 1 calc R U . . .
C30 C 0.1735(11) 0.2092(5) 0.5925(3) 0.0303(13) Uani 1 1 d . . . . .
H30A H 0.114837 0.260001 0.619425 0.036 Uiso 1 1 calc R U . . .
H30B H 0.323531 0.183299 0.606411 0.036 Uiso 1 1 calc R U . . .
C31 C 0.0119(11) 0.1248(5) 0.6073(3) 0.0302(13) Uani 1 1 d . . . . .
C32 C -0.1884(11) 0.1300(5) 0.6498(3) 0.0299(13) Uani 1 1 d . . . . .
H32 H -0.224817 0.186557 0.670187 0.036 Uiso 1 1 calc R U . . .
C33 C -0.3348(12) 0.0521(5) 0.6625(3) 0.0374(16) Uani 1 1 d . . . . .
H33 H -0.470780 0.056484 0.691440 0.045 Uiso 1 1 calc R U . . .
C34 C -0.2864(13) -0.0317(5) 0.6336(3) 0.0399(16) Uani 1 1 d . . . . .
H34 H -0.388177 -0.084062 0.641889 0.048 Uiso 1 1 calc R U . . .
C35 C -0.0861(13) -0.0367(6) 0.5925(4) 0.0442(18) Uani 1 1 d . . . . .
H35 H -0.048324 -0.094229 0.573238 0.053 Uiso 1 1 calc R U . . .
C36 C 0.0609(12) 0.0400(5) 0.5786(4) 0.0383(16) Uani 1 1 d . . . . .
H36 H 0.196171 0.035115 0.549453 0.046 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 Au2 3.3756(4) . ?
Au1 N1 1.993(5) . ?
Au1 N6 1.996(5) . ?
Au2 Au3 3.3469(3) . ?
Au2 N2 1.998(5) . ?
Au2 N3 2.001(5) . ?
Au3 N4 2.007(5) . ?
Au3 N5 2.000(5) . ?
N1 N2 1.375(7) . ?
N1 C1 1.349(7) . ?
N2 C3 1.340(8) . ?
N3 N4 1.354(7) . ?
N3 C13 1.335(8) . ?
N4 C15 1.342(8) . ?
N5 N6 1.383(7) . ?
N5 C25 1.335(8) . ?
N6 C27 1.345(8) . ?
C1 C2 1.355(9) . ?
C1 C4 1.503(9) . ?
C2 C3 1.390(8) . ?
C2 C6 1.516(8) . ?
C3 C5 1.500(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.525(8) . ?
C7 C8 1.386(8) . ?
C7 C12 1.382(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(8) . ?
C13 C16 1.500(9) . ?
C14 C15 1.385(9) . ?
C14 C18 1.508(8) . ?
C15 C17 1.490(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.530(9) . ?
C19 C20 1.397(9) . ?
C19 C24 1.398(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(9) . ?
C25 C28 1.505(9) . ?
C26 C27 1.373(9) . ?
C26 C30 1.513(9) . ?
C27 C29 1.492(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.521(9) . ?
C31 C32 1.397(9) . ?
C31 C36 1.398(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(10) . ?
C36 H36 0.9500 . ?

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 Au2 60.24(14) . . ?
N1 Au1 N6 178.4(2) . . ?
N6 Au1 Au2 118.70(14) . . ?
Au3 Au2 Au1 60.806(7) . . ?
N2 Au2 Au1 59.58(14) . . ?
N2 Au2 Au3 120.31(15) . . ?
N2 Au2 N3 179.1(2) . . ?
N3 Au2 Au1 121.02(14) . . ?
N3 Au2 Au3 60.25(14) . . ?
N4 Au3 Au2 60.06(14) . . ?
N5 Au3 Au2 119.74(14) . . ?
N5 Au3 N4 177.6(2) . . ?
N2 N1 Au1 119.5(4) . . ?
C1 N1 Au1 133.7(4) . . ?
C1 N1 N2 106.8(5) . . ?
N1 N2 Au2 120.7(4) . . ?
C3 N2 Au2 130.8(4) . . ?
C3 N2 N1 108.4(5) . . ?
N4 N3 Au2 119.8(4) . . ?
C13 N3 Au2 132.5(4) . . ?
C13 N3 N4 107.6(5) . . ?
N3 N4 Au3 119.8(4) . . ?
C15 N4 Au3 130.9(4) . . ?
C15 N4 N3 109.3(5) . . ?
N6 N5 Au3 119.9(4) . . ?
C25 N5 Au3 131.4(4) . . ?
C25 N5 N6 108.7(5) . . ?
N5 N6 Au1 120.8(4) . . ?
C27 N6 Au1 132.1(4) . . ?
C27 N6 N5 107.0(5) . . ?
N1 C1 C2 110.4(6) . . ?
N1 C1 C4 120.3(5) . . ?
C2 C1 C4 129.3(6) . . ?
C1 C2 C3 105.7(5) . . ?
C1 C2 C6 128.0(6) . . ?
C3 C2 C6 126.2(6) . . ?
N2 C3 C2 108.7(6) . . ?
N2 C3 C5 120.6(5) . . ?
C2 C3 C5 130.6(6) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 107.7 . . ?
C2 C6 H6B 107.7 . . ?
C2 C6 C7 118.4(5) . . ?
H6A C6 H6B 107.1 . . ?
C7 C6 H6A 107.7 . . ?
C7 C6 H6B 107.7 . . ?
C8 C7 C6 118.5(6) . . ?
C12 C7 C6 123.0(5) . . ?
C12 C7 C8 118.5(6) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(6) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(6) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(7) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(7) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.0(6) . . ?
C11 C12 H12 119.5 . . ?
N3 C13 C14 109.6(6) . . ?
N3 C13 C16 121.7(5) . . ?
C14 C13 C16 128.7(6) . . ?
C13 C14 C15 105.5(5) . . ?
C13 C14 C18 126.4(6) . . ?
C15 C14 C18 127.9(6) . . ?
N4 C15 C14 108.0(6) . . ?
N4 C15 C17 121.6(6) . . ?
C14 C15 C17 130.4(6) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 108.3 . . ?
C14 C18 H18B 108.3 . . ?
C14 C18 C19 115.7(5) . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 H18A 108.3 . . ?
C19 C18 H18B 108.3 . . ?
C20 C19 C18 122.8(6) . . ?
C20 C19 C24 118.3(6) . . ?
C24 C19 C18 118.9(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.7(6) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(7) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(7) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(7) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.4(7) . . ?
C23 C24 H24 119.8 . . ?
N5 C25 C26 108.7(6) . . ?
N5 C25 C28 121.2(6) . . ?
C26 C25 C28 130.1(6) . . ?
C25 C26 C30 125.4(6) . . ?
C27 C26 C25 105.7(6) . . ?
C27 C26 C30 128.9(6) . . ?
N6 C27 C26 109.9(6) . . ?
N6 C27 C29 119.9(5) . . ?
C26 C27 C29 130.2(6) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 108.6 . . ?
C26 C30 H30B 108.6 . . ?
C26 C30 C31 114.6(5) . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
C32 C31 C30 120.8(6) . . ?
C32 C31 C36 118.5(6) . . ?
C36 C31 C30 120.7(6) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(6) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(6) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 121.0 . . ?
C35 C34 C33 118.1(7) . . ?
C35 C34 H34 121.0 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.6(7) . . ?
C36 C35 H35 119.2 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(7) . . ?
C35 C36 H36 119.8 . . ?

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
Au1 N1 N2 Au2 1.7(6) . . . . ?
Au1 N1 N2 C3 178.1(4) . . . . ?
Au1 N1 C1 C2 -177.4(4) . . . . ?
Au1 N1 C1 C4 1.9(9) . . . . ?
Au1 N6 C27 C26 174.7(4) . . . . ?
Au1 N6 C27 C29 -5.9(9) . . . . ?
Au2 N2 C3 C2 175.5(4) . . . . ?
Au2 N2 C3 C5 -5.0(9) . . . . ?
Au2 N3 N4 Au3 4.4(6) . . . . ?
Au2 N3 N4 C15 -175.7(4) . . . . ?
Au2 N3 C13 C14 176.1(4) . . . . ?
Au2 N3 C13 C16 -5.0(10) . . . . ?
Au3 N4 C15 C14 178.4(4) . . . . ?
Au3 N4 C15 C17 0.0(9) . . . . ?
Au3 N5 N6 Au1 2.8(6) . . . . ?
Au3 N5 N6 C27 179.1(4) . . . . ?
Au3 N5 C25 C26 -178.3(4) . . . . ?
Au3 N5 C25 C28 0.7(9) . . . . ?
N1 N2 C3 C2 -0.4(7) . . . . ?
N1 N2 C3 C5 179.0(5) . . . . ?
N1 C1 C2 C3 -0.4(7) . . . . ?
N1 C1 C2 C6 175.2(6) . . . . ?
N2 N1 C1 C2 0.2(7) . . . . ?
N2 N1 C1 C4 179.4(5) . . . . ?
N3 N4 C15 C14 -1.5(7) . . . . ?
N3 N4 C15 C17 -180.0(5) . . . . ?
N3 C13 C14 C15 -1.2(7) . . . . ?
N3 C13 C14 C18 -177.6(6) . . . . ?
N4 N3 C13 C14 0.3(7) . . . . ?
N4 N3 C13 C16 179.3(6) . . . . ?
N5 N6 C27 C26 -1.0(7) . . . . ?
N5 N6 C27 C29 178.4(5) . . . . ?
N5 C25 C26 C27 -0.1(7) . . . . ?
N5 C25 C26 C30 -179.5(6) . . . . ?
N6 N5 C25 C26 -0.5(7) . . . . ?
N6 N5 C25 C28 178.6(5) . . . . ?
C1 N1 N2 Au2 -176.3(4) . . . . ?
C1 N1 N2 C3 0.2(6) . . . . ?
C1 C2 C3 N2 0.5(7) . . . . ?
C1 C2 C3 C5 -178.9(6) . . . . ?
C1 C2 C6 C7 86.2(9) . . . . ?
C2 C6 C7 C8 -175.9(6) . . . . ?
C2 C6 C7 C12 2.4(10) . . . . ?
C3 C2 C6 C7 -99.1(8) . . . . ?
C4 C1 C2 C3 -179.6(6) . . . . ?
C4 C1 C2 C6 -4.0(11) . . . . ?
C6 C2 C3 N2 -175.2(6) . . . . ?
C6 C2 C3 C5 5.5(11) . . . . ?
C6 C7 C8 C9 176.9(6) . . . . ?
C6 C7 C12 C11 -176.6(6) . . . . ?
C7 C8 C9 C10 0.5(10) . . . . ?
C8 C7 C12 C11 1.6(10) . . . . ?
C8 C9 C10 C11 0.4(11) . . . . ?
C9 C10 C11 C12 -0.2(11) . . . . ?
C10 C11 C12 C7 -0.8(11) . . . . ?
C12 C7 C8 C9 -1.4(9) . . . . ?
C13 N3 N4 Au3 -179.2(4) . . . . ?
C13 N3 N4 C15 0.8(7) . . . . ?
C13 C14 C15 N4 1.7(7) . . . . ?
C13 C14 C15 C17 179.9(6) . . . . ?
C13 C14 C18 C19 -81.5(8) . . . . ?
C14 C18 C19 C20 -0.8(9) . . . . ?
C14 C18 C19 C24 179.8(6) . . . . ?
C15 C14 C18 C19 102.9(8) . . . . ?
C16 C13 C14 C15 179.9(6) . . . . ?
C16 C13 C14 C18 3.6(11) . . . . ?
C18 C14 C15 N4 177.9(6) . . . . ?
C18 C14 C15 C17 -3.8(11) . . . . ?
C18 C19 C20 C21 -177.3(7) . . . . ?
C18 C19 C24 C23 177.7(6) . . . . ?
C19 C20 C21 C22 -1.2(11) . . . . ?
C20 C19 C24 C23 -1.7(10) . . . . ?
C20 C21 C22 C23 -0.2(12) . . . . ?
C21 C22 C23 C24 0.7(11) . . . . ?
C22 C23 C24 C19 0.3(11) . . . . ?
C24 C19 C20 C21 2.1(10) . . . . ?
C25 N5 N6 Au1 -175.4(4) . . . . ?
C25 N5 N6 C27 0.9(7) . . . . ?
C25 C26 C27 N6 0.7(7) . . . . ?
C25 C26 C27 C29 -178.6(6) . . . . ?
C25 C26 C30 C31 81.1(8) . . . . ?
C26 C30 C31 C32 -118.1(7) . . . . ?
C26 C30 C31 C36 62.0(8) . . . . ?
C27 C26 C30 C31 -98.2(8) . . . . ?
C28 C25 C26 C27 -179.1(7) . . . . ?
C28 C25 C26 C30 1.5(11) . . . . ?
C30 C26 C27 N6 -179.9(6) . . . . ?
C30 C26 C27 C29 0.8(11) . . . . ?
C30 C31 C32 C33 179.6(6) . . . . ?
C30 C31 C36 C35 179.7(7) . . . . ?
C31 C32 C33 C34 0.1(10) . . . . ?
C32 C31 C36 C35 -0.1(10) . . . . ?
C32 C33 C34 C35 1.0(11) . . . . ?
C33 C34 C35 C36 -1.6(11) . . . . ?
C34 C35 C36 C31 1.3(12) . . . . ?
C36 C31 C32 C33 -0.5(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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.566
_oxdiff_exptl_absorpt_empirical_full_min 0.485
