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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sk-napssau
_database_code_depnum_ccdc_archive 'CCDC 2122129'
loop_
_audit_author_name
_audit_author_address
'Sanjib Kar'
;National Institute of Science Education and Research (NISER), Bhubaneswar
India
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_audit_creation_date             2020-11-17
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H23 Au N10 O2 S4'
_chemical_formula_sum            'C49 H23 Au N10 O2 S4'
_chemical_formula_weight         1108.98
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C49 H23 Au1 N10 O2 S4'
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'
S S 0.3331 0.5567 '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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   52.0552(6)
_cell_length_b                   51.4324(5)
_cell_length_c                   7.14602(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19132.2(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    32124
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.1210
_cell_measurement_theta_min      3.7840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.822
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             8736
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            33394
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.807
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  14.00   0.50   29.08    --  -38.50 102.00 120.00  180
  2  ω      8.00  86.00   0.50   29.08    --   48.56-102.00  17.00  156
  3  ω     37.00 107.00   0.50   29.08    --  106.21-102.00  17.00  140
  4  ω    104.00 176.00   0.50   29.08    --  106.21 102.00 120.00  144
  5  ω   -101.00 -27.00   0.50   29.08    --  -38.50 -57.00  90.00  148
  6  ω     45.00 115.00   0.50   29.08    --   48.56  37.00 -30.00  140
  7  ω     37.00 112.00   0.50   29.08    --   48.56  57.00-150.00  150
  8  ω    103.00 171.00   0.50   29.08    --  106.21  77.00-150.00  136
  9  ω    103.00 171.00   0.50   29.08    --  106.21  77.00 -90.00  136
 10  ω     44.00 119.00   0.50   29.08    --  106.21 -61.00   0.00  150
 11  ω     37.00 109.00   0.50   29.08    --  106.21-111.00 -60.00  144
 12  ω     38.00 110.00   0.50   29.08    --  106.21 -30.00 -90.00  144
 13  ω    103.00 171.00   0.50   29.08    --  106.21  77.00  30.00  136
 14  ω    102.00 171.00   0.50   29.08    --  106.21  45.00 -60.00  138
 15  ω     42.00 111.00   0.50   29.08    --  106.21 -45.00 120.00  138
 16  ω     37.00 110.00   0.50   29.08    --   48.56  57.00 150.00  146
 17  ω     37.00 112.00   0.50   29.08    --   48.56  57.00  30.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0102964000
_diffrn_orient_matrix_UB_12      0.0174980000
_diffrn_orient_matrix_UB_13      -0.1581467000
_diffrn_orient_matrix_UB_21      -0.0264004000
_diffrn_orient_matrix_UB_22      0.0010815000
_diffrn_orient_matrix_UB_23      0.0973191000
_diffrn_orient_matrix_UB_31      0.0085665000
_diffrn_orient_matrix_UB_32      0.0242719000
_diffrn_orient_matrix_UB_33      0.1095875000
_diffrn_oxdiff_digest_frames     
;
01ab23daee110073abf38751148044bf2c02476ec8f
;
_diffrn_oxdiff_digest_hkl        
;
0193413fbf96f1e0412dce01cde05314f653c0
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.671
_reflns_Friedel_fraction_full    0.800
_reflns_Friedel_fraction_max     0.800
_reflns_number_gt                7176
_reflns_number_total             7692
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         1.911
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         7692
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0707
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+1414.0991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1633
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N9, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C26, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C26, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C32) = Uanis(C27)
Uanis(C45) = Uanis(C26)
Uanis(C26) = Uanis(C45)
4. Rigid body (RIGU) restrains
 N3, C11, C12, C13, C14
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 N1, C1, C2, C3, C4
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C15, C14, N3, Au1, N4, C16
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C9, C8, C7, C6, N2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C12(H12), C8(H8), C44(H44), C7(H7), C33(H33), C32(H32), C25(H25),
 C13(H13), C21(H21), C24(H24), C29(H29), C35(H35), C22(H22), C43(H43), C41(H41),
  C40(H40)
5.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_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 0.56164(2) 0.69032(2) 0.31542(11) 0.02187(19) Uani 1 1 d . U . . .
S1 S 0.53726(9) 0.73673(9) -0.3839(6) 0.0294(10) Uani 1 1 d . . . . .
S2 S 0.58709(8) 0.77209(8) -0.2163(7) 0.0326(10) Uani 1 1 d . . . . .
S4 S 0.49109(9) 0.68807(9) -0.2869(7) 0.0323(10) Uani 1 1 d . . . . .
S3 S 0.46908(9) 0.64214(9) 0.0185(7) 0.0368(11) Uani 1 1 d . . . . .
N1 N 0.5632(3) 0.7156(3) 0.109(2) 0.029(2) Uani 1 1 d . U . . .
O1 O 0.6645(3) 0.6388(3) 1.245(2) 0.044(4) Uani 1 1 d . . . . .
N4 N 0.5323(3) 0.6783(3) 0.172(2) 0.026(2) Uani 1 1 d . U . . .
O2 O 0.6353(3) 0.5815(3) 0.5088(19) 0.045(4) Uani 1 1 d . . . . .
N2 N 0.5921(3) 0.7052(3) 0.4350(19) 0.023(2) Uani 1 1 d . U . . .
C3 C 0.5729(3) 0.7455(3) -0.099(3) 0.028(2) Uani 1 1 d . U . . .
N3 N 0.5571(3) 0.6628(3) 0.499(2) 0.028(2) Uani 1 1 d . U . . .
N8 N 0.5452(3) 0.8076(3) -0.199(3) 0.041(4) Uani 1 1 d . . . . .
C6 C 0.6064(3) 0.7253(3) 0.360(2) 0.025(2) Uani 1 1 d . U . . .
C2 C 0.5515(3) 0.7313(3) -0.164(3) 0.026(2) Uani 1 1 d . U . . .
N7 N 0.4911(4) 0.7599(3) -0.257(2) 0.042(4) Uani 1 1 d . . . . .
C19 C 0.5275(3) 0.6914(3) 0.006(2) 0.023(3) Uani 1 1 d . . . . .
N10 N 0.4416(3) 0.7048(3) -0.180(4) 0.052(4) Uani 1 1 d . . . . .
C9 C 0.6046(3) 0.6935(3) 0.582(2) 0.021(2) Uani 1 1 d . U . . .
C4 C 0.5806(3) 0.7345(3) 0.074(3) 0.028(2) Uani 1 1 d . U . . .
C1 C 0.5452(3) 0.7126(3) -0.031(3) 0.024(2) Uani 1 1 d . U . . .
C28 C 0.6171(3) 0.6775(3) 0.994(2) 0.027(4) Uani 1 1 d . . . . .
H28 H 0.608169 0.693024 1.007252 0.033 Uiso 1 1 calc R . . . .
C5 C 0.6017(3) 0.7391(3) 0.200(2) 0.025(4) Uani 1 1 d . . . . .
C12 C 0.5611(3) 0.6385(3) 0.758(2) 0.026(2) Uani 1 1 d . U . . .
H12 H 0.567326 0.631794 0.869705 0.031 Uiso 1 1 calc R . . . .
C34 C 0.6371(4) 0.5985(3) 0.653(3) 0.034(4) Uani 1 1 d . . . . .
C16 C 0.5147(3) 0.6592(3) 0.207(3) 0.026(2) Uani 1 1 d . U . . .
C15 C 0.5172(3) 0.6436(3) 0.368(2) 0.026(2) Uani 1 1 d . U . . .
C14 C 0.5363(3) 0.6459(3) 0.500(2) 0.024(2) Uani 1 1 d . U . . .
C46 C 0.5097(4) 0.7508(4) -0.310(2) 0.028(4) Uani 1 1 d . . . . .
C8 C 0.6281(3) 0.7080(3) 0.607(2) 0.025(2) Uani 1 1 d . U . . .
H8 H 0.640571 0.704657 0.696953 0.030 Uiso 1 1 calc R . . . .
N9 N 0.4897(4) 0.5925(3) -0.069(3) 0.050(5) Uani 1 1 d . U . . .
C11 C 0.5728(3) 0.6591(3) 0.647(2) 0.023(2) Uani 1 1 d . U . . .
C49 C 0.4613(3) 0.6984(4) -0.216(3) 0.033(4) Uani 1 1 d . U . . .
C18 C 0.5058(4) 0.6801(3) -0.072(3) 0.032(4) Uani 1 1 d . . . . .
C31 C 0.6431(3) 0.6305(4) 0.969(2) 0.027(4) Uani 1 1 d . . . . .
C17 C 0.4977(3) 0.6600(3) 0.054(3) 0.027(4) Uani 1 1 d . . . . .
C27 C 0.6128(3) 0.6628(3) 0.840(3) 0.030(3) Uani 1 1 d . . . . .
C44 C 0.4734(4) 0.6270(3) 0.477(3) 0.034(4) Uani 1 1 d . . . . .
H44 H 0.467624 0.644000 0.489129 0.040 Uiso 1 1 calc R . . . .
C20 C 0.6223(3) 0.7579(3) 0.138(2) 0.027(4) Uani 1 1 d . . . . .
C30 C 0.6474(3) 0.6476(4) 1.120(3) 0.034(4) Uani 1 1 d . . . . .
C7 C 0.6292(3) 0.7268(3) 0.479(3) 0.028(3) Uani 1 1 d . U . . .
H7 H 0.642292 0.739016 0.466961 0.033 Uiso 1 1 calc R . . . .
C33 C 0.6535(3) 0.5912(3) 0.797(3) 0.034(4) Uani 1 1 d . . . . .
H33 H 0.662386 0.575575 0.788682 0.040 Uiso 1 1 calc R . . . .
C47 C 0.5624(4) 0.7931(3) -0.199(4) 0.036(4) Uani 1 1 d . . . . .
C36 C 0.6263(3) 0.6383(3) 0.823(3) 0.028(3) Uani 1 1 d . . . . .
C32 C 0.6567(3) 0.6067(3) 0.953(3) 0.030(3) Uani 1 1 d . . . . .
H32 H 0.667896 0.601529 1.047633 0.036 Uiso 1 1 calc R . . . .
C25 C 0.6236(4) 0.7829(3) 0.200(3) 0.033(4) Uani 1 1 d . . . . .
H25 H 0.611694 0.789026 0.286092 0.039 Uiso 1 1 calc R . . . .
C10 C 0.5958(3) 0.6718(3) 0.686(2) 0.022(3) Uani 1 1 d . . . . .
C13 C 0.5396(3) 0.6308(3) 0.670(3) 0.028(2) Uani 1 1 d . U . . .
H13 H 0.528598 0.617837 0.711140 0.034 Uiso 1 1 calc R . . . .
C21 C 0.6414(4) 0.7484(4) 0.017(3) 0.040(5) Uani 1 1 d . . . . .
H21 H 0.641301 0.731160 -0.020987 0.048 Uiso 1 1 calc R . . . .
C23 C 0.6612(4) 0.7899(4) 0.015(4) 0.056(7) Uani 1 1 d . . . . .
C24 C 0.6429(4) 0.7995(4) 0.134(3) 0.045(6) Uani 1 1 d . . . . .
H24 H 0.643227 0.816883 0.169924 0.054 Uiso 1 1 calc R . . . .
C29 C 0.6345(3) 0.6704(3) 1.135(3) 0.032(4) Uani 1 1 d . . . . .
H29 H 0.637105 0.681199 1.237222 0.038 Uiso 1 1 calc R . . . .
C35 C 0.6229(3) 0.6216(4) 0.664(3) 0.033(4) Uani 1 1 d . . . . .
H35 H 0.611441 0.626045 0.569412 0.040 Uiso 1 1 calc R . . . .
C22 C 0.6602(4) 0.7650(4) -0.043(4) 0.057(7) Uani 1 1 d . . . . .
H22 H 0.672623 0.758909 -0.125997 0.068 Uiso 1 1 calc R . . . .
C39 C 0.4980(3) 0.6226(3) 0.407(3) 0.029(4) Uani 1 1 d . . . . .
N6 N 0.4351(4) 0.5445(4) 0.595(4) 0.085(9) Uani 1 1 d . U . . .
C42 C 0.4660(4) 0.5819(4) 0.508(3) 0.038(5) Uani 1 1 d . . . . .
C37 C 0.6712(5) 0.6565(5) 1.398(3) 0.058(7) Uani 1 1 d . . . . .
H37A H 0.679207 0.671825 1.348088 0.088 Uiso 1 1 calc GR . . . .
H37B H 0.682971 0.647983 1.481982 0.088 Uiso 1 1 calc GR . . . .
H37C H 0.655975 0.661293 1.465312 0.088 Uiso 1 1 calc GR . . . .
C48 C 0.4822(4) 0.6132(4) -0.033(3) 0.037(5) Uani 1 1 d . . . . .
C43 C 0.4574(4) 0.6070(4) 0.528(3) 0.036(5) Uani 1 1 d . . . . .
H43 H 0.441083 0.610337 0.574611 0.043 Uiso 1 1 calc R . . . .
C45 C 0.4488(4) 0.5612(4) 0.559(5) 0.063(5) Uani 1 1 d . U . . .
C41 C 0.4903(4) 0.5766(4) 0.443(4) 0.050(6) Uani 1 1 d . . . . .
H41 H 0.495936 0.559471 0.435409 0.060 Uiso 1 1 calc R . . . .
C38 C 0.6178(5) 0.5864(4) 0.364(3) 0.051(6) Uani 1 1 d . . . . .
H38A H 0.625862 0.597029 0.270421 0.077 Uiso 1 1 calc GR . . . .
H38B H 0.603125 0.595367 0.413776 0.077 Uiso 1 1 calc GR . . . .
H38C H 0.612450 0.570279 0.309337 0.077 Uiso 1 1 calc GR . . . .
C40 C 0.5064(4) 0.5966(3) 0.389(3) 0.040(5) Uani 1 1 d . . . . .
H40 H 0.522679 0.593006 0.341438 0.048 Uiso 1 1 calc R . . . .
C26 C 0.6809(5) 0.8072(4) -0.056(4) 0.063(5) Uani 1 1 d . U . . .
N5 N 0.6959(6) 0.8203(5) -0.132(9) 0.19(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N1 1.966(15) . ?
Au1 N4 1.943(14) . ?
Au1 N2 1.958(14) . ?
Au1 N3 1.942(15) . ?
S1 C2 1.758(19) . ?
S1 C46 1.693(19) . ?
S2 C3 1.766(18) . ?
S2 C47 1.68(2) . ?
S4 C49 1.716(19) . ?
S4 C18 1.76(2) . ?
S3 C17 1.769(16) . ?
S3 C48 1.68(2) . ?
N1 C4 1.35(2) . ?
N1 C1 1.38(2) . ?
O1 C30 1.34(2) . ?
O1 C37 1.47(3) . ?
N4 C19 1.39(2) . ?
N4 C16 1.37(2) . ?
O2 C34 1.35(2) . ?
O2 C38 1.40(3) . ?
N2 C6 1.38(2) . ?
N2 C9 1.38(2) . ?
C3 C2 1.41(2) . ?
C3 C4 1.42(3) . ?
N3 C14 1.39(2) . ?
N3 C11 1.35(2) . ?
N8 C47 1.17(2) . ?
C6 C5 1.36(2) . ?
C6 C7 1.46(2) . ?
C2 C1 1.39(2) . ?
N7 C46 1.14(2) . ?
C19 C1 1.45(2) . ?
C19 C18 1.39(2) . ?
N10 C49 1.11(2) . ?
C9 C8 1.44(2) . ?
C9 C10 1.42(2) . ?
C4 C5 1.44(3) . ?
C28 C27 1.35(3) . ?
C28 C29 1.40(2) . ?
C5 C20 1.51(2) . ?
C12 C11 1.46(2) . ?
C12 C13 1.34(2) . ?
C34 C33 1.39(3) . ?
C34 C35 1.40(3) . ?
C16 C15 1.41(2) . ?
C16 C17 1.41(3) . ?
C15 C14 1.37(2) . ?
C15 C39 1.50(2) . ?
C14 C13 1.45(2) . ?
C8 C7 1.34(2) . ?
N9 C48 1.16(3) . ?
C11 C10 1.39(2) . ?
C18 C17 1.43(3) . ?
C31 C30 1.41(3) . ?
C31 C36 1.42(3) . ?
C31 C32 1.42(3) . ?
C27 C36 1.45(2) . ?
C27 C10 1.48(3) . ?
C44 C39 1.39(3) . ?
C44 C43 1.37(3) . ?
C20 C25 1.36(2) . ?
C20 C21 1.41(3) . ?
C30 C29 1.36(3) . ?
C33 C32 1.38(3) . ?
C36 C35 1.43(3) . ?
C25 C24 1.40(3) . ?
C21 C22 1.37(3) . ?
C23 C24 1.37(3) . ?
C23 C22 1.35(3) . ?
C23 C26 1.45(3) . ?
C39 C40 1.41(3) . ?
N6 C45 1.15(3) . ?
C42 C43 1.37(3) . ?
C42 C45 1.44(3) . ?
C42 C41 1.37(3) . ?
C41 C40 1.38(3) . ?
C26 N5 1.16(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Au1 N1 81.3(6) . . ?
N4 Au1 N2 173.3(6) . . ?
N2 Au1 N1 92.1(6) . . ?
N3 Au1 N1 172.6(6) . . ?
N3 Au1 N4 91.6(6) . . ?
N3 Au1 N2 95.0(6) . . ?
C46 S1 C2 98.4(8) . . ?
C47 S2 C3 98.3(9) . . ?
C49 S4 C18 101.8(9) . . ?
C48 S3 C17 98.6(9) . . ?
C4 N1 Au1 130.0(13) . . ?
C4 N1 C1 113.4(15) . . ?
C1 N1 Au1 116.3(11) . . ?
C30 O1 C37 116.5(16) . . ?
C19 N4 Au1 115.8(11) . . ?
C16 N4 Au1 131.3(12) . . ?
C16 N4 C19 112.9(14) . . ?
C34 O2 C38 119.1(15) . . ?
C6 N2 Au1 123.9(11) . . ?
C9 N2 Au1 123.2(10) . . ?
C9 N2 C6 111.8(13) . . ?
C2 C3 S2 125.1(14) . . ?
C2 C3 C4 107.8(15) . . ?
C4 C3 S2 127.1(13) . . ?
C14 N3 Au1 123.7(11) . . ?
C11 N3 Au1 124.0(11) . . ?
C11 N3 C14 112.2(14) . . ?
N2 C6 C7 104.5(14) . . ?
C5 C6 N2 128.1(16) . . ?
C5 C6 C7 127.1(16) . . ?
C3 C2 S1 123.0(13) . . ?
C1 C2 S1 128.5(13) . . ?
C1 C2 C3 108.4(16) . . ?
N4 C19 C1 114.1(14) . . ?
C18 C19 N4 106.5(15) . . ?
C18 C19 C1 139.4(16) . . ?
N2 C9 C8 105.5(13) . . ?
N2 C9 C10 126.3(14) . . ?
C10 C9 C8 128.2(16) . . ?
N1 C4 C3 105.1(15) . . ?
N1 C4 C5 120.6(17) . . ?
C3 C4 C5 134.3(16) . . ?
N1 C1 C2 105.2(14) . . ?
N1 C1 C19 112.5(15) . . ?
C2 C1 C19 142.3(16) . . ?
C27 C28 C29 123.1(16) . . ?
C6 C5 C4 125.2(16) . . ?
C6 C5 C20 116.7(16) . . ?
C4 C5 C20 117.5(16) . . ?
C13 C12 C11 108.0(15) . . ?
O2 C34 C33 115.5(16) . . ?
O2 C34 C35 123.7(18) . . ?
C33 C34 C35 120.7(18) . . ?
N4 C16 C15 119.8(15) . . ?
N4 C16 C17 104.7(15) . . ?
C17 C16 C15 135.4(16) . . ?
C16 C15 C39 119.9(15) . . ?
C14 C15 C16 125.2(15) . . ?
C14 C15 C39 114.9(15) . . ?
N3 C14 C13 104.2(14) . . ?
C15 C14 N3 127.9(16) . . ?
C15 C14 C13 127.8(15) . . ?
N7 C46 S1 178.8(19) . . ?
C7 C8 C9 109.1(15) . . ?
N3 C11 C12 105.9(14) . . ?
N3 C11 C10 127.5(16) . . ?
C10 C11 C12 126.6(16) . . ?
N10 C49 S4 176(2) . . ?
C19 C18 S4 127.2(15) . . ?
C19 C18 C17 106.9(16) . . ?
C17 C18 S4 125.9(14) . . ?
C30 C31 C36 119.4(16) . . ?
C30 C31 C32 121.2(16) . . ?
C36 C31 C32 119.3(17) . . ?
C16 C17 S3 128.5(14) . . ?
C16 C17 C18 109.1(15) . . ?
C18 C17 S3 122.2(14) . . ?
C28 C27 C36 118.3(17) . . ?
C28 C27 C10 122.0(15) . . ?
C36 C27 C10 119.7(17) . . ?
C43 C44 C39 122.1(17) . . ?
C25 C20 C5 123.3(17) . . ?
C25 C20 C21 119.2(17) . . ?
C21 C20 C5 117.5(15) . . ?
O1 C30 C31 114.0(17) . . ?
O1 C30 C29 124.9(18) . . ?
C29 C30 C31 121.0(17) . . ?
C8 C7 C6 109.0(15) . . ?
C32 C33 C34 121.3(16) . . ?
N8 C47 S2 176(3) . . ?
C31 C36 C27 118.6(17) . . ?
C31 C36 C35 119.4(15) . . ?
C35 C36 C27 122.0(17) . . ?
C33 C32 C31 120.1(17) . . ?
C20 C25 C24 120.4(18) . . ?
C9 C10 C27 116.2(14) . . ?
C11 C10 C9 123.0(15) . . ?
C11 C10 C27 120.9(14) . . ?
C12 C13 C14 109.7(16) . . ?
C22 C21 C20 119.1(18) . . ?
C24 C23 C26 119(2) . . ?
C22 C23 C24 120.5(19) . . ?
C22 C23 C26 120(2) . . ?
C23 C24 C25 119.2(18) . . ?
C30 C29 C28 119.5(17) . . ?
C34 C35 C36 119.2(17) . . ?
C23 C22 C21 121(2) . . ?
C44 C39 C15 124.4(16) . . ?
C44 C39 C40 118.2(16) . . ?
C40 C39 C15 117.1(17) . . ?
C43 C42 C45 117.8(19) . . ?
C43 C42 C41 121.3(18) . . ?
C41 C42 C45 120.9(19) . . ?
N9 C48 S3 175(2) . . ?
C42 C43 C44 118.7(18) . . ?
N6 C45 C42 178(4) . . ?
C42 C41 C40 120.4(19) . . ?
C41 C40 C39 119.2(19) . . ?
N5 C26 C23 173(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.915 443.5 105.8 ?
2 0.000 0.500 -0.683 443.5 105.8 ?
3 0.250 0.250 -0.324 443.5 105.8 ?
4 0.250 0.750 -0.824 443.5 105.8 ?
5 0.500 0.500 -0.927 443.5 105.8 ?
6 0.500 1.000 -0.427 443.5 105.8 ?
7 0.750 0.250 -0.824 443.5 105.8 ?
8 0.750 0.750 -0.324 443.5 105.8 ?


_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 1.657
_oxdiff_exptl_absorpt_empirical_full_min 0.163
