# Electronic Supplementary Material (ESI) for Soft Matter.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_aho200014
_database_code_depnum_ccdc_archive 'CCDC 2282005'
loop_
_audit_author_name
_audit_author_address
'Paul Waddell'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2023-07-17 deposited with the CCDC.	2023-10-19 downloaded from the CCDC.
;
_audit_creation_date             2020-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H24 Au N10 O8 S2, Cl, 3(H2 O)'
_chemical_formula_sum            'C20 H32 Au Cl N10 O11 S2'
_chemical_formula_weight         885.09
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H24 N120 O6 S2 Au1'
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'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.3414(3)
_cell_length_b                   13.5389(5)
_cell_length_c                   14.8400(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.962(4)
_cell_angle_gamma                90
_cell_volume                     1442.98(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5062
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66.7520
_cell_measurement_theta_min      4.4130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20519
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.108
_diffrn_reflns_theta_max         67.108
_diffrn_reflns_theta_min         4.466
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00 -18.00   1.00    2.00    --  -41.59 125.00 -30.00   81
  2  ω    -37.00  75.00   1.00    2.00    --   41.59 -77.00  90.00  112
  3  ω     15.00 117.00   1.00    2.00    --   41.59  38.00 -30.00  102
  4  ω     12.00 116.00   1.00    2.00    --   41.59  57.00-150.00  104
  5  ω     66.00 168.00   1.00    8.00    --   93.50  45.00 -90.00  102
  6  ω      9.00  83.00   1.00    8.00    --   93.50 -94.00 120.00   74
  7  ω     63.00 168.00   1.00    8.00    --   93.50  61.00-180.00  105
  8  ω     19.00  96.00   1.00    8.00    --   93.50-125.00-150.00   77
  9  ω     63.00 171.00   1.00    8.00    --   93.50  30.00  30.00  108
 10  ω     73.00 168.00   1.00    8.00    --   93.50 125.00  60.00   95
 11  ω     66.00 168.00   1.00    8.00    --   93.50  45.00 -30.00  102
 12  ω      9.00  83.00   1.00    8.00    --   93.50 -94.00-150.00   74
 13  ω     60.00 172.00   1.00    8.00    --   93.50  77.00 120.00  112
 14  ω     19.00  96.00   1.00    8.00    --   93.50-125.00  90.00   77
 15  ω     19.00 124.00   1.00    8.00    --   93.50 -61.00-120.00  105
 16  ω     60.00 172.00   1.00    8.00    --   93.50  77.00-180.00  112
 17  ω     31.00  57.00   1.00    8.00    --   93.50 -89.00  98.00   26
 18  ω     63.00 111.00   1.00    8.00    --   93.50 -89.00  98.00   48
 19  ω     92.00 145.00   1.00    8.00    --   93.50  61.00-150.00   53
 20  ω    110.00 168.00   1.00    8.00    --   93.50 125.00 -30.00   58
 21  ω    116.00 147.00   1.00    8.00    --   93.50 125.00 -60.00   31
 22  ω     35.00  86.00   1.00    8.00    --   93.50-125.00 -90.00   51
 23  ω     65.00 118.00   1.00    8.00    --   93.50  61.00 150.00   53
 24  ω     19.00  58.00   1.00    8.00    --   93.50 -45.00 -90.00   39
 25  ω     75.00 108.00   1.00    8.00    --   93.50 -45.00 -90.00   33
 26  ω     58.00 124.00   1.00    8.00    --   93.50 -61.00  30.00   66
 27  ω    106.00 167.00   1.00    8.00    --   93.50  45.00 -60.00   61
 28  ω     75.00 123.00   1.00    8.00    --   93.50 -30.00  30.00   48
 29  ω     54.00  83.00   1.00    8.00    --   93.50 -94.00 -60.00   29
 30  ω     19.00  49.00   1.00    8.00    --   93.50 -30.00  30.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0409121000
_diffrn_orient_matrix_UB_12      0.0945616000
_diffrn_orient_matrix_UB_13      0.0500882000
_diffrn_orient_matrix_UB_21      0.1119015000
_diffrn_orient_matrix_UB_22      -0.0416167000
_diffrn_orient_matrix_UB_23      0.0915595000
_diffrn_orient_matrix_UB_31      0.1782653000
_diffrn_orient_matrix_UB_32      0.0477249000
_diffrn_orient_matrix_UB_33      -0.0194326000
_diffrn_radiation_monochromator  mirror
_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 Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                4572
_reflns_number_total             5112
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.477
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 
;
 Flack x determined using 1956 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.042(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5112
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.033
_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)+(0.0448P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0938
_refine_special_details          
;
The scattering is dominated by the gold atom in this 
structure and hence the hydorgen atoms could not 
be located using peaks in the Fourier difference 
map. They were added where expected based on 
the hybridisation of the parent atoms and the 
balance of charges in the structure. Where 
appropriate the DFIX card was applied to ensure the 
hydrogen bond network was consistent.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H7'_$1-O12_$3
 2.1 with sigma of 0.02
 H10D-N7_$4
 2 with sigma of 0.02
 H10C-O3'
 2 with sigma of 0.02
 H11C-O2'_$5
 2 with sigma of 0.02
 H11D-O10_$6
 2 with sigma of 0.02
 H3'-O12_$7
 2 with sigma of 0.02
3.a Free rotating group:
 O10(H10C,H10D), O11(H11C,H11D), O12(H12A,H12B)
3.b Ternary CH refined with riding coordinates:
 C1'(H1'), C2'(H2'A), C3'(H3'A), C4'(H4'), C6'(H6'), C7'(H7'A), C8'(H8'A),
 C9'(H9'A)
3.c Secondary CH2 refined with riding coordinates:
 C5'(H5'A,H5'B), C10'(H10A,H10B)
3.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C17(H17)
3.e X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N11(H11A,H11B)
3.f Idealised tetrahedral OH refined as rotating group:
 O2'(H2'), O3'(H3'), O5'(H5'), O7'(H7'), O8'(H8'), O9'(H9')
;
_atom_sites_solution_hydrogens   mixed
_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 0.69610(6) 0.40781(4) 0.51704(3) 0.02376(15) Uani 1 1 d . . . . .
Cl1 Cl 0.5866(5) 1.2389(2) 0.3478(2) 0.0297(7) Uani 1 1 d . . . . .
S1 S 0.8569(5) 0.3306(2) 0.6452(2) 0.0265(7) Uani 1 1 d . . . . .
S2 S 0.5306(4) 0.4882(2) 0.3913(2) 0.0253(7) Uani 1 1 d . . . . .
O1' O 0.9381(12) -0.1465(6) 0.7452(6) 0.0244(19) Uani 1 1 d . . . . .
O2' O 1.2843(14) -0.2388(7) 0.8412(7) 0.034(2) Uani 1 1 d D . . . .
H2' H 1.322807 -0.246204 0.793611 0.050 Uiso 1 1 calc GR . . . .
O3' O 1.1174(13) -0.2019(6) 0.9814(6) 0.028(2) Uani 1 1 d D . . . .
H3' H 1.107409 -0.259388 0.963766 0.042 Uiso 1 1 calc DGR . . . .
O5' O 0.7766(14) 0.0003(7) 0.8517(7) 0.033(2) Uani 1 1 d . . . . .
H5' H 0.694037 0.032438 0.818773 0.049 Uiso 1 1 calc GR . . . .
O6' O 0.4703(14) 0.9806(8) 0.2774(7) 0.031(2) Uani 1 1 d . . . . .
O7' O 0.6161(15) 1.0245(9) 0.1059(10) 0.057(3) Uani 1 1 d . . . . .
H7' H 0.689231 1.004788 0.074894 0.085 Uiso 1 1 calc DGR . . . .
O8' O 0.2485(13) 1.0445(7) 0.0436(6) 0.028(2) Uani 1 1 d . . . . .
H8' H 0.326905 1.086415 0.039347 0.042 Uiso 1 1 calc GR . . . .
O9' O 0.2218(14) 1.1224(7) 0.3342(6) 0.031(2) Uani 1 1 d . . . . .
H9' H 0.316622 1.154205 0.333731 0.046 Uiso 1 1 calc GR . . . .
O10 O 0.8556(15) -0.1787(8) 1.0888(7) 0.037(2) Uani 1 1 d D . . . .
H10C H 0.905952 -0.204401 1.047656 0.056 Uiso 1 1 d DG . . . .
H10D H 0.878470 -0.219184 1.133494 0.056 Uiso 1 1 d DG . . . .
O11 O 0.4413(15) 1.2046(8) 0.0026(8) 0.043(2) Uani 1 1 d . . . . .
H11C H 0.527370 1.227178 0.044906 0.065 Uiso 1 1 d DG . . . .
H11D H 0.367863 1.253065 -0.012499 0.065 Uiso 1 1 d DG . . . .
O12 O -0.1140(15) 1.0917(8) 0.0200(7) 0.040(2) Uani 1 1 d D . . . .
H12A H -0.002171 1.071397 0.034767 0.060 Uiso 1 1 d G . . . .
H12B H -0.156970 1.064386 -0.031623 0.060 Uiso 1 1 d G . . . .
N1 N 0.8290(14) 0.1666(8) 0.5386(7) 0.023(2) Uani 1 1 d . . . . .
N2 N 0.7777(18) 0.0346(9) 0.4375(9) 0.028(3) Uani 1 1 d . . . . .
H2A H 0.785381 -0.026675 0.423615 0.034 Uiso 1 1 calc R . . . .
H2B H 0.721801 0.075657 0.396792 0.034 Uiso 1 1 calc R . . . .
N3 N 0.9389(15) 0.0039(8) 0.5855(8) 0.021(2) Uani 1 1 d . . . . .
N7 N 1.0837(14) 0.1644(7) 0.7790(7) 0.023(2) Uani 1 1 d D . . . .
N9 N 1.1021(15) 0.0033(7) 0.7445(7) 0.022(2) Uani 1 1 d . . . . .
N10 N 0.6986(15) 0.6532(8) 0.4744(7) 0.024(2) Uani 1 1 d . . . . .
N11 N 0.8602(18) 0.7852(10) 0.5563(8) 0.026(3) Uani 1 1 d . . . . .
H11A H 0.899479 0.845238 0.559692 0.031 Uiso 1 1 calc R . . . .
H11B H 0.890640 0.746547 0.602944 0.031 Uiso 1 1 calc R . . . .
N12 N 0.7058(16) 0.8136(8) 0.4062(7) 0.020(2) Uani 1 1 d . . . . .
N16 N 0.4334(15) 0.6573(8) 0.2366(7) 0.028(2) Uani 1 1 d . . . . .
N18 N 0.5334(17) 0.8155(8) 0.2488(8) 0.026(3) Uani 1 1 d . . . . .
C1' C 1.1155(16) -0.1051(12) 0.7535(8) 0.025(3) Uani 1 1 d . . . . .
H1' H 1.174312 -0.131767 0.705092 0.030 Uiso 1 1 calc R . . . .
C2 C 0.851(2) 0.0654(10) 0.5204(11) 0.023(3) Uani 1 1 d . . . . .
C2' C 1.2254(19) -0.1382(9) 0.8475(9) 0.027(3) Uani 1 1 d . . . . .
H2'A H 1.329274 -0.093867 0.872125 0.033 Uiso 1 1 calc R . . . .
C3' C 1.0779(18) -0.1380(10) 0.9045(9) 0.024(3) Uani 1 1 d . . . . .
H3'A H 1.067340 -0.070613 0.927049 0.029 Uiso 1 1 calc R . . . .
C4 C 1.0065(16) 0.0474(9) 0.6660(9) 0.022(3) Uani 1 1 d . . . . .
C4' C 0.897(2) -0.1626(10) 0.8354(9) 0.026(3) Uani 1 1 d . . . . .
H4' H 0.867302 -0.232523 0.841585 0.032 Uiso 1 1 calc R . . . .
C5 C 0.9965(16) 0.1468(9) 0.6871(9) 0.021(2) Uani 1 1 d . . . . .
C5' C 0.7293(17) -0.1006(15) 0.8452(8) 0.030(3) Uani 1 1 d . . . . .
H5'A H 0.628824 -0.111262 0.792313 0.036 Uiso 1 1 calc R . . . .
H5'B H 0.686274 -0.120796 0.899951 0.036 Uiso 1 1 calc R . . . .
C6 C 0.8961(16) 0.2104(9) 0.6217(8) 0.018(2) Uani 1 1 d . . . . .
C6' C 0.5703(17) 0.9175(14) 0.2271(8) 0.025(3) Uani 1 1 d . . . . .
H6' H 0.703899 0.930624 0.246653 0.030 Uiso 1 1 calc R . . . .
C7' C 0.508(2) 0.9449(10) 0.1258(9) 0.032(3) Uani 1 1 d . . . . .
H7'A H 0.508372 0.888471 0.084464 0.038 Uiso 1 1 calc R . . . .
C8 C 1.1443(17) 0.0775(9) 0.8096(9) 0.023(3) Uani 1 1 d . . . . .
H8 H 1.209524 0.066540 0.869510 0.027 Uiso 1 1 calc R . . . .
C8' C 0.3128(19) 0.9859(9) 0.1223(9) 0.025(3) Uani 1 1 d . . . . .
H8'A H 0.225791 0.931343 0.123998 0.030 Uiso 1 1 calc R . . . .
C9' C 0.3455(19) 1.0425(9) 0.2138(9) 0.025(3) Uani 1 1 d . . . . .
H9'A H 0.408815 1.104851 0.206448 0.030 Uiso 1 1 calc R . . . .
C10' C 0.174(2) 1.0645(10) 0.2508(9) 0.030(3) Uani 1 1 d . . . . .
H10A H 0.085121 1.100635 0.205073 0.036 Uiso 1 1 calc R . . . .
H10B H 0.115998 1.003146 0.263650 0.036 Uiso 1 1 calc R . . . .
C11 C 0.751(2) 0.7518(9) 0.4777(10) 0.019(3) Uani 1 1 d . . . . .
C13 C 0.6002(18) 0.7717(9) 0.3331(9) 0.023(3) Uani 1 1 d . . . . .
C14 C 0.5398(17) 0.6728(9) 0.3235(9) 0.023(3) Uani 1 1 d . . . . .
C15 C 0.5941(17) 0.6113(9) 0.3974(10) 0.021(3) Uani 1 1 d . . . . .
C17 C 0.4329(19) 0.7425(10) 0.1951(9) 0.026(3) Uani 1 1 d . . . . .
H17 H 0.370332 0.753165 0.134718 0.031 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 S1 2.274(3) . ?
Au1 S2 2.281(3) . ?
S1 C6 1.701(12) . ?
S2 C15 1.727(13) . ?
O1' C1' 1.399(16) . ?
O1' C4' 1.448(16) . ?
O2' H2' 0.8200 . ?
O2' C2' 1.437(15) . ?
O3' H3' 0.8200 . ?
O3' C3' 1.414(15) . ?
O5' H5' 0.8200 . ?
O5' C5' 1.41(2) . ?
O6' C6' 1.432(18) . ?
O6' C9' 1.440(16) . ?
O7' H7' 0.8200 . ?
O7' C7' 1.407(19) . ?
O8' H8' 0.8200 . ?
O8' C8' 1.410(15) . ?
O9' H9' 0.8200 . ?
O9' C10' 1.445(16) . ?
O10 H10C 0.8514 . ?
O10 H10D 0.8497 . ?
O11 H11C 0.8500 . ?
O11 H11D 0.8497 . ?
O12 H12A 0.8504 . ?
O12 H12B 0.8504 . ?
N1 C2 1.412(18) . ?
N1 C6 1.365(15) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C2 1.30(2) . ?
N3 C2 1.336(19) . ?
N3 C4 1.332(17) . ?
N7 C5 1.402(16) . ?
N7 C8 1.305(16) . ?
N9 C1' 1.475(19) . ?
N9 C4 1.366(17) . ?
N9 C8 1.384(16) . ?
N10 C11 1.387(17) . ?
N10 C15 1.362(18) . ?
N11 H11A 0.8600 . ?
N11 H11B 0.8600 . ?
N11 C11 1.349(19) . ?
N12 C11 1.338(18) . ?
N12 C13 1.323(17) . ?
N16 C14 1.378(17) . ?
N16 C17 1.308(18) . ?
N18 C6' 1.46(2) . ?
N18 C13 1.380(18) . ?
N18 C17 1.382(18) . ?
C1' H1' 0.9800 . ?
C1' C2' 1.527(17) . ?
C2' H2'A 0.9800 . ?
C2' C3' 1.51(2) . ?
C3' H3'A 0.9800 . ?
C3' C4' 1.537(19) . ?
C4 C5 1.386(18) . ?
C4' H4' 0.9800 . ?
C4' C5' 1.52(2) . ?
C5 C6 1.390(17) . ?
C5' H5'A 0.9700 . ?
C5' H5'B 0.9700 . ?
C6' H6' 0.9800 . ?
C6' C7' 1.523(18) . ?
C7' H7'A 0.9800 . ?
C7' C8' 1.525(19) . ?
C8 H8 0.9300 . ?
C8' H8'A 0.9800 . ?
C8' C9' 1.535(18) . ?
C9' H9'A 0.9800 . ?
C9' C10' 1.51(2) . ?
C10' H10A 0.9700 . ?
C10' H10B 0.9700 . ?
C13 C14 1.408(18) . ?
C14 C15 1.369(19) . ?
C17 H17 0.9300 . ?

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
S1 Au1 S2 178.25(12) . . ?
C6 S1 Au1 110.4(4) . . ?
C15 S2 Au1 109.0(5) . . ?
C1' O1' C4' 110.4(9) . . ?
C2' O2' H2' 109.5 . . ?
C3' O3' H3' 109.5 . . ?
C5' O5' H5' 109.5 . . ?
C6' O6' C9' 109.3(10) . . ?
C7' O7' H7' 109.5 . . ?
C8' O8' H8' 109.5 . . ?
C10' O9' H9' 109.5 . . ?
H10C O10 H10D 104.5 . . ?
H11C O11 H11D 104.5 . . ?
H12A O12 H12B 104.4 . . ?
C6 N1 C2 124.1(11) . . ?
H2A N2 H2B 120.0 . . ?
C2 N2 H2A 120.0 . . ?
C2 N2 H2B 120.0 . . ?
C4 N3 C2 114.0(12) . . ?
C8 N7 C5 103.9(10) . . ?
C4 N9 C1' 121.6(10) . . ?
C4 N9 C8 106.2(10) . . ?
C8 N9 C1' 131.2(10) . . ?
C15 N10 C11 122.4(11) . . ?
H11A N11 H11B 120.0 . . ?
C11 N11 H11A 120.0 . . ?
C11 N11 H11B 120.0 . . ?
C13 N12 C11 112.9(11) . . ?
C17 N16 C14 104.5(11) . . ?
C13 N18 C6' 124.1(11) . . ?
C13 N18 C17 105.2(10) . . ?
C17 N18 C6' 130.7(11) . . ?
O1' C1' N9 110.3(10) . . ?
O1' C1' H1' 109.4 . . ?
O1' C1' C2' 105.6(11) . . ?
N9 C1' H1' 109.4 . . ?
N9 C1' C2' 112.8(11) . . ?
C2' C1' H1' 109.4 . . ?
N2 C2 N1 116.7(13) . . ?
N2 C2 N3 121.7(13) . . ?
N3 C2 N1 121.6(13) . . ?
O2' C2' C1' 109.2(11) . . ?
O2' C2' H2'A 112.6 . . ?
O2' C2' C3' 107.4(11) . . ?
C1' C2' H2'A 112.6 . . ?
C3' C2' C1' 102.0(10) . . ?
C3' C2' H2'A 112.6 . . ?
O3' C3' C2' 113.6(11) . . ?
O3' C3' H3'A 108.1 . . ?
O3' C3' C4' 114.2(10) . . ?
C2' C3' H3'A 108.1 . . ?
C2' C3' C4' 104.3(11) . . ?
C4' C3' H3'A 108.1 . . ?
N3 C4 N9 127.0(11) . . ?
N3 C4 C5 127.2(12) . . ?
N9 C4 C5 105.9(10) . . ?
O1' C4' C3' 105.4(11) . . ?
O1' C4' H4' 108.9 . . ?
O1' C4' C5' 109.5(10) . . ?
C3' C4' H4' 108.9 . . ?
C5' C4' C3' 114.9(11) . . ?
C5' C4' H4' 108.9 . . ?
C4 C5 N7 110.5(10) . . ?
C4 C5 C6 119.3(11) . . ?
C6 C5 N7 130.0(11) . . ?
O5' C5' C4' 110.4(11) . . ?
O5' C5' H5'A 109.6 . . ?
O5' C5' H5'B 109.6 . . ?
C4' C5' H5'A 109.6 . . ?
C4' C5' H5'B 109.6 . . ?
H5'A C5' H5'B 108.1 . . ?
N1 C6 S1 123.8(9) . . ?
N1 C6 C5 113.6(11) . . ?
C5 C6 S1 122.6(9) . . ?
O6' C6' N18 108.2(11) . . ?
O6' C6' H6' 109.1 . . ?
O6' C6' C7' 106.7(12) . . ?
N18 C6' H6' 109.1 . . ?
N18 C6' C7' 114.6(12) . . ?
C7' C6' H6' 109.1 . . ?
O7' C7' C6' 109.0(13) . . ?
O7' C7' H7'A 112.9 . . ?
O7' C7' C8' 106.4(11) . . ?
C6' C7' H7'A 112.9 . . ?
C6' C7' C8' 102.2(10) . . ?
C8' C7' H7'A 112.9 . . ?
N7 C8 N9 113.6(11) . . ?
N7 C8 H8 123.2 . . ?
N9 C8 H8 123.2 . . ?
O8' C8' C7' 112.6(10) . . ?
O8' C8' H8'A 109.7 . . ?
O8' C8' C9' 114.6(10) . . ?
C7' C8' H8'A 109.7 . . ?
C7' C8' C9' 100.3(10) . . ?
C9' C8' H8'A 109.7 . . ?
O6' C9' C8' 104.5(10) . . ?
O6' C9' H9'A 108.8 . . ?
O6' C9' C10' 110.1(11) . . ?
C8' C9' H9'A 108.8 . . ?
C10' C9' C8' 115.6(11) . . ?
C10' C9' H9'A 108.8 . . ?
O9' C10' C9' 110.2(11) . . ?
O9' C10' H10A 109.6 . . ?
O9' C10' H10B 109.6 . . ?
C9' C10' H10A 109.6 . . ?
C9' C10' H10B 109.6 . . ?
H10A C10' H10B 108.1 . . ?
N11 C11 N10 117.7(13) . . ?
N12 C11 N10 123.5(13) . . ?
N12 C11 N11 118.7(12) . . ?
N12 C13 N18 126.6(11) . . ?
N12 C13 C14 127.6(12) . . ?
N18 C13 C14 105.7(11) . . ?
N16 C14 C13 110.2(11) . . ?
C15 C14 N16 132.1(11) . . ?
C15 C14 C13 117.6(12) . . ?
N10 C15 S2 123.0(10) . . ?
N10 C15 C14 116.0(11) . . ?
C14 C15 S2 121.0(10) . . ?
N16 C17 N18 114.3(11) . . ?
N16 C17 H17 122.9 . . ?
N18 C17 H17 122.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2' H2' Cl1 0.82 2.34 3.157(10) 175.8 2_736 yes
O3' H3' O12 0.82 2.03 2.795(13) 155.1 2_636 yes
O5' H5' N16 0.82 2.02 2.788(14) 155.3 2_646 yes
O7' H7' O12 0.82 2.15 2.724(14) 127.1 1_655 yes
O8' H8' O11 0.82 1.94 2.725(14) 161.0 . yes
O9' H9' Cl1 0.82 2.26 3.079(11) 174.2 . yes
O10 H10C O3' 0.85 2.00 2.758(14) 147.3 . yes
O10 H10D N7 0.85 2.03 2.864(13) 168.9 2_747 yes
O11 H11C O2' 0.85 2.00 2.843(14) 169.5 2_766 yes
O11 H11D O10 0.85 2.01 2.804(15) 154.3 2_666 yes
O12 H12A O8' 0.85 1.85 2.689(14) 166.7 . yes
O12 H12B O5' 0.85 1.91 2.754(14) 173.2 1_464 yes
N2 H2A N12 0.86 2.24 3.057(17) 158.5 1_545 yes
N2 H2B Cl1 0.86 2.47 3.258(13) 152.7 1_545 yes
N11 H11A N3 0.86 2.19 3.030(17) 165.3 1_565 yes
N11 H11B O9' 0.86 2.17 2.875(15) 139.5 2_646 yes

_shelx_SHELXL_version_number     2018/3
_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 1.722
_oxdiff_exptl_absorpt_empirical_full_min 0.752
