# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_CS-II-094
_database_code_depnum_ccdc_archive 'CCDC 2092931'
loop_
_audit_author_name
_audit_author_address
'John Bacsa' 'Emory University'
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-10-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT351_I                   
;
PROBLEM: Long   C-H (X0.96,N1.08A)  C55      - H55A     .       1.38 Ang.  
RESPONSE: This is a freely refined hydrogen with no restraints or constraints.
;
_vrf_PLAT770_I                   
;
PROBLEM: Suspect C-H Bond in CIF:  C55      --H55A      .       1.38 Ang.  
RESPONSE: This is a freely refined hydrogen with no restraints or constraints.
;
_vrf_PLAT902_I                   
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....     Please Check 
RESPONSE: The Reflections Found in FCF starting at line 1197.
;
# end Validation Reply Form

#===============================================================================

# 5. CHEMICAL DATA

_chemical_formula_moiety         'C54 H73 Au2 N4 S, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C56 H75 Au2 Cl2 F3 N4 O3 S2'
_chemical_formula_weight         1438.210
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00210 0.00160 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
Cl 0.13240 0.15910 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
F 0.01360 0.01030 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
O 0.00790 0.00610 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
N 0.00410 0.00330 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
S 0.11100 0.12400 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
Au -2.70460 8.82100 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   18.5763(2)
_cell_length_b                   15.9634(1)
_cell_length_c                   21.6309(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.893(1)
_cell_angle_gamma                90
_cell_volume                     6031.69(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    66639
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      38.1840
_cell_measurement_theta_min      1.6050
_exptl_absorpt_coefficient_mu    5.069
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       prism
_exptl_crystal_F_000             2840.547
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-14 -1 30 0.1716
-3 -22 1 0.1584
-22 5 23 0.1474
15 9 15 0.1353
12 19 -14 0.2002
24 -9 -10 0.1431
25 4 -17 0.0889
-4 18 18 0.1600
-3 8 28 0.1695
4 -22 -2 0.1638
2 -1 -29 0.1801
21 0 -26 0.1271
-4 22 4 0.1797
-2 -21 11 0.1953
-25 0 3 0.0721
0 -11 25 0.2114
14 1 -30 0.1716
26 2 -11 0.0781

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.355
_exptl_crystal_size_min          0.201
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
-14.0361 -0.9657 29.9603 0.2394 0.9268 0.3109
-3.0064 -22.0088 1.0374 -0.4178 -0.0833 0.8877
-22.0013 5.0287 22.9168 -0.1058 0.9903 -0.0973
14.9405 9.0218 15.0380 1.0065 0.0752 -0.0395
12.0143 18.9925 -14.0023 0.3594 -0.4059 -0.8559
23.9671 -9.0154 -9.8975 0.4254 -0.7847 0.4493
24.9864 3.9824 -16.9241 0.4913 -0.8563 -0.1662
-4.0219 18.0291 17.9514 0.5799 0.6056 -0.5364
-3.0504 8.0362 27.9795 0.7003 0.7223 0.0131
3.9854 -22.0122 -1.9384 -0.2550 -0.2939 0.9101
2.0581 -1.0342 -28.9985 -0.6496 -0.6695 -0.3218
21.0123 -0.0300 -25.9321 0.0771 -0.9954 -0.1557
-3.9897 22.0146 3.9389 0.3034 0.3367 -0.8839
-2.0297 -20.9967 11.0416 -0.1268 0.1172 0.9867
-24.9542 0.0031 2.9116 -0.7678 0.5874 -0.1813
-0.0593 -10.9759 25.0307 0.4340 0.4508 0.7785
14.0361 0.9657 -29.9603 -0.2394 -0.9268 -0.3109
25.9704 1.9885 -10.9145 0.6390 -0.7642 0.0033

_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.9996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            194820
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9996
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_min         1.62
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  29.00   0.50    5.00    --  -22.41  30.00 106.00   52
  2  ω     18.00  95.00   0.50    5.00    --   22.41  30.00 106.00  154
  3  ω     21.00  93.00   0.50    5.00    --   22.41  38.00 150.00  144
  4  ω    -12.00  13.00   0.50    5.00    --   22.41 -30.00 -53.00   50
  5  ω    -24.00   2.00   0.50    5.00    --   22.41   0.00 -60.00   52
  6  ω    -26.00  29.00   0.50    5.00    --   22.41   0.00 -30.00  110
  7  ω    -43.00 -13.00   0.50    5.00    --  -22.41 -77.00-180.00   60
  8  ω     25.00  51.00   0.50    5.00    --   22.41 -99.00-120.00   52
  9  ω      2.00  48.00   0.50    5.00    --   22.41 -99.00 -90.00   92
 10  ω     -4.00  21.00   0.50    5.00    --   22.41 -99.00-120.00   50
 11  ω    -46.00  10.00   0.50    5.00    --   22.41 -38.00-150.00  112
 12  ω     11.00  94.00   0.50    5.00    --   22.41  57.00-180.00  166
 13  ω    -46.00  28.00   0.50    5.00    --   22.41 -38.00 150.00  148
 14  ω    -22.00  52.00   0.50    5.00    --   22.41 -99.00 150.00  148
 15  ω    -80.00 -55.00   0.50    5.00    --  -22.41 -30.00 -53.00   50
 16  ω    -93.00 -58.00   0.50    5.00    --  -22.41 -77.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0335986000
_diffrn_orient_matrix_UB_12      0.0155344000
_diffrn_orient_matrix_UB_13      0.0242319000
_diffrn_orient_matrix_UB_21      -0.0210522000
_diffrn_orient_matrix_UB_22      0.0076635000
_diffrn_orient_matrix_UB_23      0.0213195000
_diffrn_orient_matrix_UB_31      0.0087979000
_diffrn_orient_matrix_UB_32      -0.0409143000
_diffrn_orient_matrix_UB_33      0.0131803000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              29
_reflns_limit_h_min              -30
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                22811
_reflns_number_total             29221
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.7979
_refine_diff_density_min         -1.6654
_refine_diff_density_rms         0.2334
_refine_ls_d_res_high            0.6000
_refine_ls_d_res_low             12.5578
_refine_ls_extinction_coef       0.000045(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_refine_ls_goodness_of_fit_ref   1.0223
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     1370
_refine_ls_number_reflns         29221
_refine_ls_number_restraints     946
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.0054
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0210P)²+7.0810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0648
_refine_special_details          
;
Refinement using NoSpherA2, an implementation of
 NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. DOI 10.1039/D0SC05526C - 2020
NoSpherA2 implementation of HAR makes use of
 tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fregment can be embedded in an electrostatic crystal field by employing cluster charges.
The following options were used:
   SOFTWARE:       ORCA
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         PBE
   BASIS SET:      x2c-SVP
   CHARGE:         0
   MULTIPLICITY:   0
   RELATIVISTIC:   DKH2
   DATE:           2020-06-20_17-29-41
;
_olex2_refinement_description    
;
1. Restrained distances
 C55-H55a = C55-H55b
 1.11 with sigma of 0.02
 C55-H55b \\sim C55-H55a
 with sigma of 0.002
2. Rigid body (RIGU) restrains
 S1, H1
 with sigma for 1-2 distances of 0.006 and sigma for 1-3 distances of 0.006
 C9, C10, H10, C11, H11a, H11b, H11c, C12, H12a, H12b, H12c, C8, H8, C5, C14,
 H14a, H14b, H14c, C13, H13, C15, H15a, H15b, H15c, C55, Cl1, Cl2, H55a, H55b
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N4, C29, H29, C30, H30, N3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 H23c, C17, C16, C2, H2, C20, H20, C19, H19, C21, C18, H18, H26b, C22, H22,
 C23, H23a, H23b, C24, H24a, H24b, H24c, C25, H25, C26, H26a, H26c, C27, H27a,
 H27b, H27c, C3, H3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C47, C46, H46, C45, H45, C52, H52, C44, C53, H53b, C54, H54a, H54c, H47, C43,
 H54b, H53a, H53c, C48, C36, C35, C37, H37, C38, H38a, H38b, H38c, C39, H39a,
 H39b, H39c, H35, C33, H33, C34, H34
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C49, H49, C50, H50a, H50b, H50c, C51, H51a, H51b, H51c
 with sigma for 1-2 distances of 0.006 and sigma for 1-3 distances of 0.006
 C41, H41a, H41b, H41c, C40, H40, C42, H42a, H42b, H42c
 with sigma for 1-2 distances of 0.006 and sigma for 1-3 distances of 0.006
 C29, H29, C30, H30
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3.a Secondary CH2 refined with riding coordinates and stretchable bonds:
 C55(H55a,H55b)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Au1 Au 0.256400(9) 0.745970(9) 0.129670(8) 0.01263(6) Uani 1.000000 . .
Au2 Au 0.461028(9) 0.741876(9) 0.262425(8) 0.01347(6) Uani 1.000000 . .
S1 S 0.38640(3) 0.73838(3) 0.15281(3) 0.01781(9) Uani 1.000000 . U
S2 S 0.18705(3) 0.35170(4) 0.37839(3) 0.02748(12) Uani 1.000000 . .
Cl1 Cl -0.05848(4) 0.75686(4) 0.38704(5) 0.04542(18) Uani 1.000000 . U
Cl2 Cl 0.02978(5) 0.76224(5) 0.29844(5) 0.0547(2) Uani 1.000000 . U
N1 N 0.60416(10) 0.79518(10) 0.36733(8) 0.0168(3) Uani 1.000000 . .
N2 N 0.55602(10) 0.69160(10) 0.40306(8) 0.0159(3) Uani 1.000000 . .
N3 N 0.09442(9) 0.68410(10) 0.09277(8) 0.0153(3) Uani 1.000000 . U
F1 F 0.12607(14) 0.20240(12) 0.34766(10) 0.0641(6) Uani 1.000000 . .
F2 F 0.17726(13) 0.22271(16) 0.44993(11) 0.0721(7) Uani 1.000000 . .
C1 C 0.54267(11) 0.74408(11) 0.35135(10) 0.0153(3) Uani 1.000000 . .
N4 N 0.09738(10) 0.81872(10) 0.09416(8) 0.0160(3) Uani 1.000000 . U
C6 C 0.47743(13) 0.47925(13) 0.40408(11) 0.0219(4) Uani 1.000000 . .
H6 H 0.4899(19) 0.4163(18) 0.3942(17) 0.050(10) Uani 1.000000 . .
O1 O 0.18786(16) 0.35888(13) 0.31300(10) 0.0540(7) Uani 1.000000 . .
C5 C 0.52603(12) 0.54325(12) 0.39760(10) 0.0185(4) Uani 1.000000 . U
C4 C 0.50553(11) 0.62532(11) 0.40733(10) 0.0160(3) Uani 1.000000 . .
C3 C 0.62580(12) 0.70902(13) 0.45102(10) 0.0207(4) Uani 1.000000 . U
H3 H 0.6486(16) 0.6732(18) 0.4954(13) 0.035(8) Uani 1.000000 . U
C17 C 0.63789(12) 0.85000(12) 0.27526(10) 0.0178(3) Uani 1.000000 . U
C28 C 0.14247(11) 0.75017(10) 0.10356(9) 0.0142(3) Uani 1.000000 . .
C16 C 0.61351(11) 0.86476(12) 0.32893(10) 0.0165(3) Uani 1.000000 . U
C7 C 0.41156(14) 0.49738(13) 0.41759(11) 0.0230(4) Uani 1.000000 . .
H7 H 0.3706(18) 0.445(2) 0.4189(16) 0.048(9) Uani 1.000000 . .
C14 C 0.65097(14) 0.46454(14) 0.42925(12) 0.0254(4) Uani 1.000000 . U
H14a H 0.6758(16) 0.4971(17) 0.4778(14) 0.029(3) Uani 1.000000 . U
H14b H 0.6211(16) 0.4090(17) 0.4363(14) 0.028(3) Uani 1.000000 . U
H14c H 0.6972(16) 0.4497(17) 0.4123(14) 0.029(3) Uani 1.000000 . U
C13 C 0.59597(13) 0.52282(13) 0.37918(11) 0.0216(4) Uani 1.000000 . U
H13 H 0.6287(15) 0.5823(16) 0.3802(13) 0.026(3) Uani 1.000000 . U
C8 C 0.39217(13) 0.58009(13) 0.42558(11) 0.0215(4) Uani 1.000000 . U
H8 H 0.3377(17) 0.5898(18) 0.4333(16) 0.040(8) Uani 1.000000 . U
C9 C 0.43973(12) 0.64609(12) 0.42152(10) 0.0177(3) Uani 1.000000 . U
C2 C 0.65592(13) 0.77467(14) 0.42862(11) 0.0212(4) Uani 1.000000 . U
H2 H 0.7094(16) 0.8106(19) 0.4510(14) 0.037(8) Uani 1.000000 . U
C20 C 0.61279(13) 1.01265(13) 0.31300(12) 0.0240(4) Uani 1.000000 . U
H20 H 0.606(2) 1.0768(17) 0.3288(17) 0.058(10) Uani 1.000000 . U
F3 F 0.24859(17) 0.20379(16) 0.3929(2) 0.1218(14) Uani 1.000000 . .
C19 C 0.63825(13) 1.00040(13) 0.26038(12) 0.0242(4) Uani 1.000000 . U
H19 H 0.646(3) 1.0557(18) 0.2351(18) 0.076(12) Uani 1.000000 . U
C47 C 0.15716(13) 0.47776(12) 0.05172(11) 0.0198(4) Uani 1.000000 . U
H47 H 0.1683(17) 0.4444(16) 0.0122(13) 0.032(7) Uani 1.000000 . U
C46 C 0.17476(13) 0.43696(12) 0.11169(11) 0.0212(4) Uani 1.000000 . U
H46 H 0.2020(19) 0.3740(17) 0.1178(13) 0.040(8) Uani 1.000000 . U
C10 C 0.42340(13) 0.73598(13) 0.43577(11) 0.0218(4) Uani 1.000000 . U
H10 H 0.4468(16) 0.7758(16) 0.4062(13) 0.025(3) Uani 1.000000 . U
C45 C 0.16369(13) 0.47652(12) 0.16497(11) 0.0203(4) Uani 1.000000 . U
H45 H 0.1767(18) 0.4415(16) 0.2136(13) 0.033(8) Uani 1.000000 . U
C52 C 0.12454(13) 0.60117(13) 0.21819(10) 0.0211(4) Uani 1.000000 . U
H52 H 0.0999(15) 0.6656(16) 0.2026(13) 0.024(3) Uani 1.000000 . U
C21 C 0.59952(13) 0.94511(13) 0.34843(11) 0.0212(4) Uani 1.000000 . U
C49 C 0.10881(12) 0.60225(13) -0.02276(10) 0.0189(4) Uani 1.000000 . U
H49 H 0.0821(16) 0.6632(16) -0.0206(13) 0.026(6) Uani 1.000000 . U
O2 O 0.11773(14) 0.37933(14) 0.38628(14) 0.0583(7) Uani 1.000000 . .
C44 C 0.13588(11) 0.55859(12) 0.15952(10) 0.0167(3) Uani 1.000000 . U
C31 C 0.12571(12) 0.90303(11) 0.09583(10) 0.0160(3) Uani 1.000000 . .
C48 C 0.12888(11) 0.55941(11) 0.04360(10) 0.0161(3) Uani 1.000000 . U
O3 O 0.25534(14) 0.37926(18) 0.42870(13) 0.0782(10) Uani 1.000000 . .
C25 C 0.65212(13) 0.76249(13) 0.25493(11) 0.0225(4) Uani 1.000000 . U
H25 H 0.6249(16) 0.7214(17) 0.2786(14) 0.027(3) Uani 1.000000 . U
C43 C 0.11985(11) 0.59841(11) 0.09857(9) 0.0141(3) Uani 1.000000 . U
C33 C 0.15361(13) 1.02071(13) 0.03921(12) 0.0225(4) Uani 1.000000 . U
H33 H 0.158(2) 1.0499(18) -0.0023(14) 0.044(9) Uani 1.000000 . U
C41 C 0.03708(15) 0.94055(16) -0.08058(12) 0.0277(5) Uani 1.000000 . U
H41a H -0.0117(18) 0.950(2) -0.0671(15) 0.040(6) Uani 1.000000 . U
H41b H 0.0565(18) 0.9936(19) -0.0912(15) 0.036(6) Uani 1.000000 . U
H41c H 0.0146(17) 0.9022(19) -0.1269(15) 0.038(6) Uani 1.000000 . U
C18 C 0.65083(12) 0.91982(13) 0.24169(11) 0.0212(4) Uani 1.000000 . U
H18 H 0.668(2) 0.9152(17) 0.1987(15) 0.049(9) Uani 1.000000 . U
C40 C 0.09900(13) 0.89202(13) -0.02796(10) 0.0195(4) Uani 1.000000 . U
H40 H 0.0718(17) 0.8330(17) -0.0213(14) 0.032(6) Uani 1.000000 . U
C53 C 0.06925(17) 0.55184(17) 0.24264(14) 0.0313(5) Uani 1.000000 . U
H53a H 0.0151(17) 0.5449(18) 0.2016(15) 0.034(3) Uani 1.000000 . U
H53b H 0.0951(17) 0.4897(19) 0.2586(15) 0.033(3) Uani 1.000000 . U
H53c H 0.0612(17) 0.5808(18) 0.2857(14) 0.034(3) Uani 1.000000 . U
C32 C 0.12565(12) 0.93922(12) 0.03673(10) 0.0168(3) Uani 1.000000 . .
C29 C 0.01921(12) 0.71115(13) 0.07720(11) 0.0200(4) Uani 1.000000 . U
H29 H -0.0276(16) 0.6666(18) 0.064(2) 0.054(10) Uani 1.000000 . U
C36 C 0.15247(14) 0.94499(12) 0.15632(11) 0.0221(4) Uani 1.000000 . U
C34 C 0.18092(15) 1.06375(13) 0.09848(12) 0.0273(5) Uani 1.000000 . U
H34 H 0.205(2) 1.1277(18) 0.1004(14) 0.047(9) Uani 1.000000 . U
C26 C 0.73733(15) 0.74297(15) 0.27985(14) 0.0298(5) Uani 1.000000 . U
H26a H 0.7669(17) 0.7893(18) 0.2616(15) 0.033(3) Uani 1.000000 . U
H26b H 0.7518(19) 0.7486(16) 0.3328(17) 0.034(3) Uani 1.000000 . U
H26c H 0.7479(16) 0.6761(18) 0.2635(15) 0.034(3) Uani 1.000000 . U
C15 C 0.57230(16) 0.48779(17) 0.30935(12) 0.0305(5) Uani 1.000000 . U
H15a H 0.5370(17) 0.4274(18) 0.3072(14) 0.033(3) Uani 1.000000 . U
H15b H 0.5408(17) 0.5342(18) 0.2736(14) 0.033(3) Uani 1.000000 . U
H15c H 0.6235(17) 0.4682(19) 0.2977(14) 0.033(3) Uani 1.000000 . U
C35 C 0.18045(15) 1.02624(13) 0.15617(12) 0.0278(5) Uani 1.000000 . U
H35 H 0.203(2) 1.0587(18) 0.2037(15) 0.051(10) Uani 1.000000 . U
C22 C 0.56952(15) 0.95978(15) 0.40473(12) 0.0273(4) Uani 1.000000 . U
H22 H 0.5641(16) 0.9021(17) 0.4265(13) 0.031(3) Uani 1.000000 . U
C30 C 0.02118(12) 0.79620(13) 0.07803(11) 0.0209(4) Uani 1.000000 . U
H30 H -0.0230(16) 0.8418(17) 0.0676(17) 0.039(8) Uani 1.000000 . U
C27 C 0.61806(16) 0.74984(16) 0.18025(13) 0.0308(5) Uani 1.000000 . U
H27a H 0.5504(18) 0.7642(17) 0.1606(15) 0.033(3) Uani 1.000000 . U
H27b H 0.6474(17) 0.7867(19) 0.1541(15) 0.034(3) Uani 1.000000 . U
H27c H 0.6252(17) 0.6851(19) 0.1677(14) 0.033(3) Uani 1.000000 . U
C42 C 0.16718(16) 0.87311(18) -0.05034(13) 0.0314(5) Uani 1.000000 . U
H42a H 0.1439(18) 0.834(2) -0.0982(15) 0.044(6) Uani 1.000000 . U
H42b H 0.1936(18) 0.929(2) -0.0619(15) 0.038(6) Uani 1.000000 . U
H42c H 0.2125(18) 0.838(2) -0.0122(16) 0.043(6) Uani 1.000000 . U
C50 C 0.18028(15) 0.62124(16) -0.04026(12) 0.0270(5) Uani 1.000000 . U
H50a H 0.2221(19) 0.660(2) -0.0004(16) 0.042(6) Uani 1.000000 . U
H50b H 0.2063(18) 0.563(2) -0.0491(16) 0.039(6) Uani 1.000000 . U
H50c H 0.1624(18) 0.655(2) -0.0888(15) 0.039(6) Uani 1.000000 . U
C51 C 0.05208(15) 0.54973(16) -0.07671(12) 0.0276(5) Uani 1.000000 . U
H51a H 0.0755(19) 0.491(2) -0.0834(16) 0.044(7) Uani 1.000000 . U
H51b H 0.0019(19) 0.540(2) -0.0660(16) 0.043(6) Uani 1.000000 . U
H51c H 0.0316(17) 0.5816(19) -0.1262(14) 0.037(6) Uani 1.000000 . U
C54 C 0.20088(16) 0.6146(2) 0.27349(14) 0.0370(6) Uani 1.000000 . U
H54a H 0.2330(18) 0.553(2) 0.2958(15) 0.041(3) Uani 1.000000 . U
H54b H 0.2437(17) 0.652(2) 0.2562(14) 0.039(3) Uani 1.000000 . U
H54c H 0.1914(17) 0.649(2) 0.3159(14) 0.040(3) Uani 1.000000 . U
C11 C 0.47032(19) 0.75910(17) 0.50641(15) 0.0374(6) Uani 1.000000 . U
H11a H 0.441(2) 0.724(2) 0.5339(16) 0.038(3) Uani 1.000000 . U
H11b H 0.535(2) 0.7458(17) 0.5277(17) 0.039(3) Uani 1.000000 . U
H11c H 0.4563(18) 0.8211(19) 0.5169(14) 0.039(3) Uani 1.000000 . U
C37 C 0.15161(17) 0.90652(15) 0.22007(11) 0.0308(5) Uani 1.000000 . U
H37 H 0.1265(18) 0.8416(18) 0.2096(14) 0.035(3) Uani 1.000000 . U
C23 C 0.4930(2) 1.0062(2) 0.38126(18) 0.0487(7) Uani 1.000000 . U
H23a H 0.499(2) 1.075(2) 0.3623(17) 0.054(4) Uani 1.000000 . U
H23b H 0.4564(19) 0.968(2) 0.3456(17) 0.050(3) Uani 1.000000 . U
H23c H 0.4723(19) 1.015(2) 0.4251(17) 0.052(3) Uani 1.000000 . U
C12 C 0.33909(18) 0.75357(18) 0.42365(19) 0.0398(6) Uani 1.000000 . U
H12a H 0.303(2) 0.7372(18) 0.3746(19) 0.042(3) Uani 1.000000 . U
H12b H 0.3243(18) 0.717(2) 0.4622(17) 0.043(3) Uani 1.000000 . U
H12c H 0.3332(17) 0.8221(19) 0.4277(16) 0.041(3) Uani 1.000000 . U
C24 C 0.62747(19) 1.0083(2) 0.46039(15) 0.0418(6) Uani 1.000000 . U
H24a H 0.6826(19) 0.974(2) 0.4787(16) 0.044(3) Uani 1.000000 . U
H24b H 0.6367(19) 1.073(2) 0.4405(16) 0.044(3) Uani 1.000000 . U
H24c H 0.6066(18) 1.023(2) 0.5037(15) 0.043(3) Uani 1.000000 . U
C56 C 0.18508(19) 0.2400(2) 0.39260(18) 0.0442(7) Uani 1.000000 . .
C38 C 0.2322(2) 0.8969(2) 0.26938(16) 0.0510(8) Uani 1.000000 . U
H38a H 0.271(2) 0.856(2) 0.2508(16) 0.054(4) Uani 1.000000 . U
H38b H 0.256(2) 0.959(2) 0.2836(16) 0.053(3) Uani 1.000000 . U
H38c H 0.229(2) 0.866(2) 0.3175(16) 0.053(3) Uani 1.000000 . U
C39 C 0.1015(2) 0.9580(2) 0.24900(16) 0.0481(8) Uani 1.000000 . U
H39a H 0.121(2) 1.026(2) 0.2602(16) 0.051(3) Uani 1.000000 . U
H39b H 0.045(2) 0.958(2) 0.2123(17) 0.051(3) Uani 1.000000 . U
H39c H 0.100(2) 0.929(2) 0.2968(16) 0.051(3) Uani 1.000000 . U
C55 C -0.0610(2) 0.7544(3) 0.3057(2) 0.0677(11) Uani 1.000000 D U
H55a H -0.0948(2) 0.6803(3) 0.2769(2) 0.077(4) Uani 1.000000 DGR U
H55b H -0.1061(2) 0.8198(3) 0.2716(2) 0.076(4) Uani 1.000000 DGR U
H1 H 0.401(2) 0.818(2) 0.1405(18) 0.053(12) Uani 1.000000 . U



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 2.2966(5) . ?
Au1 C28 1.9973(19) . ?
Au2 S1 2.3044(5) . ?
Au2 C1 2.004(2) . ?
S1 H1 1.34(3) . y
S2 O1 1.424(2) . ?
S2 O2 1.425(2) . ?
S2 O3 1.431(2) . ?
S2 C56 1.812(3) . ?
Cl1 C55 1.744(5) . ?
Cl2 C55 1.750(4) . ?
N1 C1 1.349(2) . ?
N1 C16 1.433(2) . ?
N1 C2 1.386(3) . ?
N2 C1 1.351(2) . ?
N2 C4 1.438(2) . ?
N2 C3 1.385(3) . ?
N3 C28 1.350(2) . ?
N3 C43 1.439(2) . ?
N3 C29 1.390(3) . ?
F1 C56 1.335(4) . ?
F2 C56 1.326(4) . ?
N4 C28 1.351(2) . ?
N4 C31 1.441(2) . ?
N4 C30 1.385(3) . ?
C6 H6 1.07(3) . y
C6 C5 1.402(3) . ?
C6 C7 1.382(3) . ?
C5 C4 1.400(3) . ?
C5 C13 1.518(3) . ?
C4 C9 1.398(3) . ?
C3 H3 1.07(3) . y
C3 C2 1.353(3) . ?
C17 C16 1.402(3) . ?
C17 C25 1.514(3) . ?
C17 C18 1.395(3) . ?
C16 C21 1.402(3) . ?
C7 H7 1.14(3) . y
C7 C8 1.395(3) . ?
C14 H14a 1.12(3) . y
C14 H14b 1.08(3) . y
C14 H14c 1.07(3) . y
C14 C13 1.526(3) . ?
C13 H13 1.12(3) . y
C13 C15 1.528(3) . ?
C8 H8 1.09(3) . y
C8 C9 1.397(3) . ?
C9 C10 1.520(3) . ?
C2 H2 1.11(3) . y
C20 H20 1.10(3) . y
C20 C19 1.387(3) . ?
C20 C21 1.392(3) . ?
F3 C56 1.312(4) . ?
C19 H19 1.07(3) . y
C19 C18 1.392(3) . ?
C47 H47 1.09(3) . y
C47 C46 1.387(3) . ?
C47 C48 1.394(3) . ?
C46 H46 1.11(3) . y
C46 C45 1.390(3) . ?
C10 H10 1.09(3) . y
C10 C11 1.525(4) . ?
C10 C12 1.524(4) . ?
C45 H45 1.14(3) . y
C45 C44 1.398(3) . ?
C52 H52 1.13(3) . y
C52 C44 1.516(3) . ?
C52 C53 1.525(3) . ?
C52 C54 1.527(3) . ?
C21 C22 1.520(3) . ?
C49 H49 1.10(3) . y
C49 C48 1.518(3) . ?
C49 C50 1.530(3) . ?
C49 C51 1.529(3) . ?
C44 C43 1.401(3) . ?
C31 C32 1.402(3) . ?
C31 C36 1.402(3) . ?
C48 C43 1.402(3) . ?
C25 H25 1.06(3) . y
C25 C26 1.521(3) . ?
C25 C27 1.535(4) . ?
C33 H33 1.04(3) . y
C33 C32 1.395(3) . ?
C33 C34 1.389(3) . ?
C41 H41a 1.05(3) . y
C41 H41b 0.98(3) . y
C41 H41c 1.13(3) . y
C41 C40 1.526(3) . ?
C18 H18 1.09(3) . y
C40 H40 1.10(3) . y
C40 C32 1.516(3) . ?
C40 C42 1.532(3) . ?
C53 H53a 1.10(3) . y
C53 H53b 1.10(3) . y
C53 H53c 1.09(3) . y
C29 H29 1.08(3) . y
C29 C30 1.358(3) . ?
C36 C35 1.398(3) . ?
C36 C37 1.515(3) . ?
C34 H34 1.11(3) . y
C34 C35 1.387(3) . ?
C26 H26a 1.07(3) . y
C26 H26b 1.09(3) . y
C26 H26c 1.16(3) . y
C15 H15a 1.16(3) . y
C15 H15b 1.09(3) . y
C15 H15c 1.11(3) . y
C35 H35 1.10(3) . y
C22 H22 1.05(3) . y
C22 C23 1.529(4) . ?
C22 C24 1.525(4) . ?
C30 H30 1.06(3) . y
C27 H27a 1.20(3) . y
C27 H27b 1.08(3) . y
C27 H27c 1.09(3) . y
C42 H42a 1.16(3) . y
C42 H42b 1.09(3) . y
C42 H42c 1.11(3) . y
C50 H50a 1.13(3) . y
C50 H50b 1.09(3) . y
C50 H50c 1.13(3) . y
C51 H51a 1.07(3) . y
C51 H51b 1.05(3) . y
C51 H51c 1.13(3) . y
C54 H54a 1.17(3) . y
C54 H54b 1.16(3) . y
C54 H54c 1.13(3) . y
C11 H11a 1.08(3) . y
C11 H11b 1.14(4) . y
C11 H11c 1.07(3) . y
C37 H37 1.13(3) . y
C37 C38 1.522(4) . ?
C37 C39 1.527(4) . ?
C23 H23a 1.20(4) . y
C23 H23b 1.03(4) . y
C23 H23c 1.15(3) . y
C12 H12a 1.07(4) . y
C12 H12b 1.12(3) . y
C12 H12c 1.11(3) . y
C24 H24a 1.11(3) . y
C24 H24b 1.15(3) . y
C24 H24c 1.15(3) . y
C38 H38a 1.14(3) . y
C38 H38b 1.08(4) . y
C38 H38c 1.18(3) . y
C39 H39a 1.15(3) . y
C39 H39b 1.08(4) . y
C39 H39c 1.14(3) . y
C55 H55a 1.384(3) . y
C55 H55b 1.384(3) . y

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
C28 Au1 S1 176.25(5) . . ?
C1 Au2 S1 169.08(6) . . ?
Au2 S1 Au1 116.28(2) . . ?
H1 S1 Au1 99.8(17) . . y
H1 S1 Au2 95.2(16) . . y
O2 S2 O1 114.16(16) . . ?
O3 S2 O1 115.10(17) . . ?
O3 S2 O2 114.66(18) . . ?
C56 S2 O1 104.78(15) . . ?
C56 S2 O2 102.30(14) . . ?
C56 S2 O3 103.73(16) . . ?
C16 N1 C1 125.40(17) . . ?
C2 N1 C1 110.71(16) . . ?
C2 N1 C16 123.78(16) . . ?
C4 N2 C1 124.73(16) . . ?
C3 N2 C1 110.90(16) . . ?
C3 N2 C4 124.36(16) . . ?
C43 N3 C28 123.35(16) . . ?
C29 N3 C28 110.49(16) . . ?
C29 N3 C43 126.14(16) . . ?
N1 C1 Au2 123.69(13) . . ?
N2 C1 Au2 130.50(13) . . ?
N2 C1 N1 105.18(16) . . ?
C31 N4 C28 123.40(16) . . ?
C30 N4 C28 110.84(16) . . ?
C30 N4 C31 125.58(16) . . ?
C5 C6 H6 118.3(18) . . y
C7 C6 H6 120.4(18) . . y
C7 C6 C5 121.01(19) . . ?
C4 C5 C6 116.72(19) . . ?
C13 C5 C6 120.49(18) . . ?
C13 C5 C4 122.78(18) . . ?
C5 C4 N2 117.53(17) . . ?
C9 C4 N2 118.55(17) . . ?
C9 C4 C5 123.92(17) . . ?
H3 C3 N2 123.1(14) . . y
C2 C3 N2 106.44(18) . . ?
C2 C3 H3 130.4(14) . . y
C25 C17 C16 122.20(17) . . ?
C18 C17 C16 117.26(18) . . ?
C18 C17 C25 120.52(19) . . ?
N3 C28 Au1 126.68(13) . . ?
N4 C28 Au1 127.79(13) . . ?
N4 C28 N3 105.51(16) . . ?
C17 C16 N1 119.13(17) . . ?
C21 C16 N1 117.61(18) . . ?
C21 C16 C17 123.23(18) . . ?
H7 C7 C6 119.7(17) . . y
C8 C7 C6 120.60(19) . . ?
C8 C7 H7 119.5(17) . . y
H14b C14 H14a 108(2) . . y
H14c C14 H14a 107(2) . . y
H14c C14 H14b 112(2) . . y
C13 C14 H14a 110.2(14) . . y
C13 C14 H14b 110.3(15) . . y
C13 C14 H14c 108.3(15) . . y
C14 C13 C5 111.76(18) . . ?
H13 C13 C5 108.6(13) . . y
H13 C13 C14 105.9(14) . . y
C15 C13 C5 110.73(19) . . ?
C15 C13 C14 112.11(19) . . ?
C15 C13 H13 107.5(14) . . y
H8 C8 C7 116.5(15) . . y
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 122.8(15) . . y
C8 C9 C4 117.00(18) . . ?
C10 C9 C4 121.22(18) . . ?
C10 C9 C8 121.69(19) . . ?
C3 C2 N1 106.77(18) . . ?
H2 C2 N1 121.6(14) . . y
H2 C2 C3 131.6(14) . . y
C19 C20 H20 119.7(16) . . y
C21 C20 H20 119.1(16) . . y
C21 C20 C19 121.1(2) . . ?
H19 C19 C20 116.4(17) . . y
C18 C19 C20 120.44(19) . . ?
C18 C19 H19 123.2(17) . . y
C46 C47 H47 117.3(14) . . y
C48 C47 H47 121.6(14) . . y
C48 C47 C46 121.03(19) . . ?
H46 C46 C47 119.2(14) . . y
C45 C46 C47 120.52(19) . . ?
C45 C46 H46 120.1(14) . . y
H10 C10 C9 106.5(14) . . y
C11 C10 C9 110.27(19) . . ?
C11 C10 H10 103.9(14) . . y
C12 C10 C9 113.8(2) . . ?
C12 C10 H10 112.5(15) . . y
C12 C10 C11 109.3(2) . . ?
H45 C45 C46 119.7(14) . . y
C44 C45 C46 120.70(19) . . ?
C44 C45 H45 119.5(14) . . y
C44 C52 H52 108.4(13) . . y
C53 C52 H52 108.8(13) . . y
C53 C52 C44 111.14(18) . . ?
C54 C52 H52 106.3(13) . . y
C54 C52 C44 111.21(19) . . ?
C54 C52 C53 110.9(2) . . ?
C20 C21 C16 117.2(2) . . ?
C22 C21 C16 122.55(19) . . ?
C22 C21 C20 120.2(2) . . ?
C48 C49 H49 109.1(14) . . y
C50 C49 H49 106.0(14) . . y
C50 C49 C48 111.64(18) . . ?
C51 C49 H49 108.3(14) . . y
C51 C49 C48 111.00(17) . . ?
C51 C49 C50 110.52(19) . . ?
C52 C44 C45 120.13(18) . . ?
C43 C44 C45 117.29(18) . . ?
C43 C44 C52 122.58(17) . . ?
C32 C31 N4 118.35(17) . . ?
C36 C31 N4 118.68(17) . . ?
C36 C31 C32 122.96(18) . . ?
C49 C48 C47 120.08(18) . . ?
C43 C48 C47 117.21(18) . . ?
C43 C48 C49 122.71(17) . . ?
H25 C25 C17 105.7(15) . . y
C26 C25 C17 110.46(18) . . ?
C26 C25 H25 108.2(16) . . y
C27 C25 C17 112.14(19) . . ?
C27 C25 H25 109.5(16) . . y
C27 C25 C26 110.7(2) . . ?
C44 C43 N3 118.15(17) . . ?
C48 C43 N3 118.61(16) . . ?
C48 C43 C44 123.23(17) . . ?
C32 C33 H33 121.4(16) . . y
C34 C33 H33 117.8(16) . . y
C34 C33 C32 120.7(2) . . ?
H41b C41 H41a 111(3) . . y
H41c C41 H41a 103(2) . . y
H41c C41 H41b 108(2) . . y
C40 C41 H41a 111.5(16) . . y
C40 C41 H41b 111.8(18) . . y
C40 C41 H41c 110.2(16) . . y
C19 C18 C17 120.8(2) . . ?
H18 C18 C17 123.1(15) . . y
H18 C18 C19 116.1(15) . . y
H40 C40 C41 105.6(15) . . y
C32 C40 C41 111.27(17) . . ?
C32 C40 H40 108.9(15) . . y
C42 C40 C41 111.02(19) . . ?
C42 C40 H40 109.8(15) . . y
C42 C40 C32 110.12(19) . . ?
H53a C53 C52 108.2(15) . . y
H53b C53 C52 107.4(15) . . y
H53b C53 H53a 110(2) . . y
H53c C53 C52 112.3(15) . . y
H53c C53 H53a 112(2) . . y
H53c C53 H53b 107(2) . . y
C33 C32 C31 117.66(19) . . ?
C40 C32 C31 122.36(17) . . ?
C40 C32 C33 119.95(18) . . ?
H29 C29 N3 120.7(15) . . y
C30 C29 N3 106.69(18) . . ?
C30 C29 H29 132.4(15) . . y
C35 C36 C31 117.1(2) . . ?
C37 C36 C31 123.08(19) . . ?
C37 C36 C35 119.8(2) . . ?
H34 C34 C33 120.4(15) . . y
C35 C34 C33 120.3(2) . . ?
C35 C34 H34 119.2(15) . . y
H26a C26 C25 109.2(16) . . y
H26b C26 C25 102.2(18) . . y
H26b C26 H26a 111(2) . . y
H26c C26 C25 110.1(14) . . y
H26c C26 H26a 111(2) . . y
H26c C26 H26b 113(2) . . y
H15a C15 C13 108.2(14) . . y
H15b C15 C13 111.0(15) . . y
H15b C15 H15a 112(2) . . y
H15c C15 C13 110.3(15) . . y
H15c C15 H15a 106(2) . . y
H15c C15 H15b 109(2) . . y
C34 C35 C36 121.3(2) . . ?
H35 C35 C36 117.2(16) . . y
H35 C35 C34 121.6(16) . . y
H22 C22 C21 110.0(15) . . y
C23 C22 C21 111.2(2) . . ?
C23 C22 H22 110.6(16) . . y
C24 C22 C21 111.0(2) . . ?
C24 C22 H22 103.8(15) . . y
C24 C22 C23 110.0(2) . . ?
C29 C30 N4 106.46(17) . . ?
H30 C30 N4 121.7(15) . . y
H30 C30 C29 131.8(15) . . y
H27a C27 C25 110.7(15) . . y
H27b C27 C25 112.2(16) . . y
H27b C27 H27a 111(2) . . y
H27c C27 C25 110.3(16) . . y
H27c C27 H27a 107(2) . . y
H27c C27 H27b 105(2) . . y
H42a C42 C40 106.9(16) . . y
H42b C42 C40 113.2(16) . . y
H42b C42 H42a 107(2) . . y
H42c C42 C40 111.4(17) . . y
H42c C42 H42a 111(2) . . y
H42c C42 H42b 107(2) . . y
H50a C50 C49 110.4(17) . . y
H50b C50 C49 110.3(16) . . y
H50b C50 H50a 112(2) . . y
H50c C50 C49 108.7(16) . . y
H50c C50 H50a 111(2) . . y
H50c C50 H50b 105(2) . . y
H51a C51 C49 112.4(18) . . y
H51b C51 C49 110.5(18) . . y
H51b C51 H51a 109(2) . . y
H51c C51 C49 113.5(15) . . y
H51c C51 H51a 107(2) . . y
H51c C51 H51b 104(2) . . y
H54a C54 C52 114.3(16) . . y
H54b C54 C52 112.1(15) . . y
H54b C54 H54a 105(2) . . y
H54c C54 C52 110.1(15) . . y
H54c C54 H54a 106(2) . . y
H54c C54 H54b 109(2) . . y
H11a C11 C10 101.7(17) . . y
H11b C11 C10 121.4(17) . . y
H11b C11 H11a 109(2) . . y
H11c C11 C10 109.9(16) . . y
H11c C11 H11a 99(2) . . y
H11c C11 H11b 113(2) . . y
H37 C37 C36 108.7(14) . . y
C38 C37 C36 111.5(2) . . ?
C38 C37 H37 106.8(15) . . y
C39 C37 C36 110.6(2) . . ?
C39 C37 H37 108.0(15) . . y
C39 C37 C38 111.0(3) . . ?
H23a C23 C22 112.0(17) . . y
H23b C23 C22 105.3(19) . . y
H23b C23 H23a 114(3) . . y
H23c C23 C22 108.8(17) . . y
H23c C23 H23a 105(2) . . y
H23c C23 H23b 112(3) . . y
H12a C12 C10 112.3(18) . . y
H12b C12 C10 105.9(17) . . y
H12b C12 H12a 113(2) . . y
H12c C12 C10 107.0(16) . . y
H12c C12 H12a 106(2) . . y
H12c C12 H12b 113(2) . . y
H24a C24 C22 110.4(16) . . y
H24b C24 C22 108.3(16) . . y
H24b C24 H24a 110(2) . . y
H24c C24 C22 113.6(16) . . y
H24c C24 H24a 109(2) . . y
H24c C24 H24b 105(2) . . y
F1 C56 S2 112.2(2) . . ?
F2 C56 S2 112.2(3) . . ?
F2 C56 F1 105.3(3) . . ?
F3 C56 S2 111.4(2) . . ?
F3 C56 F1 108.7(3) . . ?
F3 C56 F2 106.7(3) . . ?
H38a C38 C37 113.5(17) . . y
H38b C38 C37 108.3(18) . . y
H38b C38 H38a 112(3) . . y
H38c C38 C37 108.9(17) . . y
H38c C38 H38a 108(2) . . y
H38c C38 H38b 106(2) . . y
H39a C39 C37 114.3(17) . . y
H39b C39 C37 106.2(17) . . y
H39b C39 H39a 108(2) . . y
H39c C39 C37 111.3(17) . . y
H39c C39 H39a 107(2) . . y
H39c C39 H39b 110(3) . . y
Cl2 C55 Cl1 113.1(2) . . ?
H55a C55 Cl1 108.95(14) . . y
H55a C55 Cl2 108.95(15) . . y
H55b C55 Cl1 108.95(14) . . y
H55b C55 Cl2 108.95(15) . . y
H55b C55 H55a 107.8 . . y

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 C28 N3 C43 -0.3(2) . . . . ?
Au1 C28 N3 C29 178.34(17) . . . . ?
Au1 C28 N4 C31 6.2(2) . . . . ?
Au1 C28 N4 C30 -178.39(17) . . . . ?
Au2 C1 N1 C16 12.3(2) . . . . ?
Au2 C1 N1 C2 -171.52(17) . . . . ?
Au2 C1 N2 C4 -8.4(2) . . . . ?
Au2 C1 N2 C3 170.37(19) . . . . ?
N1 C1 N2 C4 -179.31(14) . . . . ?
N1 C1 N2 C3 -0.58(19) . . . . ?
N1 C16 C17 C25 2.2(2) . . . . ?
N1 C16 C17 C18 -176.12(19) . . . . ?
N1 C16 C21 C20 176.58(19) . . . . ?
N1 C16 C21 C22 -4.7(2) . . . . ?
N1 C2 C3 N2 -0.56(19) . . . . ?
N2 C4 C5 C6 177.98(18) . . . . ?
N2 C4 C5 C13 -3.6(2) . . . . ?
N2 C4 C9 C8 -179.72(18) . . . . ?
N2 C4 C9 C10 -3.2(2) . . . . ?
N3 C28 N4 C31 -174.92(14) . . . . ?
N3 C28 N4 C30 0.49(19) . . . . ?
N3 C43 C44 C45 -177.30(18) . . . . ?
N3 C43 C44 C52 2.4(2) . . . . ?
N3 C43 C48 C47 176.94(18) . . . . ?
N3 C43 C48 C49 -3.4(2) . . . . ?
N3 C29 C30 N4 -0.11(19) . . . . ?
N4 C31 C32 C33 -179.68(18) . . . . ?
N4 C31 C32 C40 -1.7(2) . . . . ?
N4 C31 C36 C35 179.2(2) . . . . ?
N4 C31 C36 C37 -1.3(2) . . . . ?
C6 C5 C4 C9 -1.3(2) . . . . ?
C6 C5 C13 C14 -59.6(2) . . . . ?
C6 C5 C13 C15 66.1(2) . . . . ?
C6 C7 C8 C9 -1.4(3) . . . . ?
C5 C4 C9 C8 -0.4(2) . . . . ?
C5 C4 C9 C10 176.1(2) . . . . ?
C4 C9 C8 C7 1.8(2) . . . . ?
C4 C9 C10 C11 -79.5(2) . . . . ?
C4 C9 C10 C12 157.2(2) . . . . ?
C17 C16 C21 C20 -1.7(2) . . . . ?
C17 C16 C21 C22 177.0(2) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C16 C21 C20 C19 0.4(3) . . . . ?
C16 C21 C22 C23 -120.2(3) . . . . ?
C16 C21 C22 C24 116.9(3) . . . . ?
C7 C8 C9 C10 -174.7(2) . . . . ?
C8 C9 C10 C11 96.9(2) . . . . ?
C8 C9 C10 C12 -26.4(3) . . . . ?
C20 C21 C22 C23 58.4(3) . . . . ?
C20 C21 C22 C24 -64.4(3) . . . . ?
C47 C46 C45 C44 -1.1(3) . . . . ?
C47 C48 C49 C50 -68.9(2) . . . . ?
C47 C48 C49 C51 54.9(2) . . . . ?
C47 C48 C43 C44 -1.7(2) . . . . ?
C46 C45 C44 C52 -179.6(2) . . . . ?
C46 C45 C44 C43 0.1(2) . . . . ?
C45 C44 C52 C53 -58.5(2) . . . . ?
C45 C44 C52 C54 65.5(2) . . . . ?
C45 C44 C43 C48 1.4(2) . . . . ?
C52 C44 C43 C48 -178.94(19) . . . . ?
C49 C48 C43 C44 177.91(18) . . . . ?
C31 C32 C33 C34 0.4(2) . . . . ?
C31 C32 C40 C41 125.9(2) . . . . ?
C31 C32 C40 C42 -110.6(2) . . . . ?
C31 C36 C35 C34 0.6(3) . . . . ?
C31 C36 C37 C38 117.3(3) . . . . ?
C31 C36 C37 C39 -118.6(3) . . . . ?
C33 C32 C40 C41 -56.2(2) . . . . ?
C33 C32 C40 C42 67.4(2) . . . . ?
C33 C34 C35 C36 -0.3(3) . . . . ?



_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN loop with paratone'
_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 1.245
_oxdiff_exptl_absorpt_empirical_full_min 0.751
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C55 H55a 1 1.1100 0.0200 -0.2737
C55 H55b 1 1.1100 0.0200 -0.2737

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C55 H55a 1 1
C55 H55b 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0020 1.3837 0.0000 0.0000

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
S1 H1 0.006000 0.001944 0.000743 -0.004428
Cl1 Cl2 0.002000 0.004244 0.005872 0.001955
Cl1 C55 0.002000 -0.004041 0.000446 0.000546
Cl1 H55a 0.002000 -0.011809 -0.014999 -0.015570
Cl1 H55b 0.002000 0.015065 0.007818 -0.010329
Cl2 C55 0.002000 0.001389 -0.009815 0.000699
Cl2 H55a 0.002000 -0.011943 -0.005723 -0.011322
Cl2 H55b 0.002000 0.012590 -0.003504 -0.009118
N3 C29 0.002000 -0.000353 0.000135 0.000752
N3 H29 0.002000 -0.001070 -0.001537 -0.002095
N3 C30 0.002000 -0.002103 0.001617 0.000159
N4 C29 0.002000 -0.004035 0.000013 -0.001352
N4 C30 0.002000 -0.002481 0.000880 0.000137
N4 H30 0.002000 -0.001094 0.000087 -0.000342
C5 C14 0.002000 -0.002161 -0.000903 -0.001240
C5 C13 0.002000 0.000720 -0.001117 0.000439
C5 H13 0.002000 0.001175 0.001307 -0.004375
C5 C15 0.002000 -0.000830 0.000212 -0.003912
C3 H3 0.002000 0.000687 -0.000268 -0.000574
C3 C2 0.002000 0.001918 -0.002991 0.000716
C3 H2 0.002000 0.002603 -0.002666 0.002023
H3 C2 0.002000 0.000620 -0.001993 -0.001563
C17 C16 0.002000 0.001023 0.000725 -0.000067
C17 C19 0.002000 0.001021 0.003008 0.000424
C17 C21 0.002000 -0.000892 0.002192 -0.001678
C17 C25 0.002000 -0.000235 -0.001479 -0.000673
C17 H25 0.002000 0.001786 -0.003162 -0.004448
C17 C18 0.002000 -0.000286 0.000868 -0.000368
C17 H18 0.002000 -0.001439 0.001262 -0.002452
C17 C26 0.002000 -0.002947 -0.003803 -0.001790
C17 C27 0.002000 0.001112 -0.003742 -0.004335
C16 C20 0.002000 -0.001913 -0.001075 -0.001218
C16 C21 0.002000 -0.000612 -0.000536 -0.000717
C16 C25 0.002000 0.002209 0.000523 -0.000752
C16 C18 0.002000 -0.001062 -0.001715 -0.002211
C16 C22 0.002000 0.001375 -0.001976 -0.000870
C14 H14a 0.002000 -0.000327 -0.000742 -0.001594
C14 H14b 0.002000 0.000844 0.001102 -0.000255
C14 H14c 0.002000 -0.000158 0.000522 -0.000993
C14 C13 0.002000 0.000104 -0.003297 0.000899
C14 H13 0.002000 0.005395 -0.003323 0.000202
C14 C15 0.002000 0.004619 -0.001893 -0.000322
H14a H14b 0.002000 0.000968 0.002211 0.000421
H14a H14c 0.002000 0.003443 -0.002453 -0.000409
H14a C13 0.002000 -0.001927 -0.002142 0.003057
H14b H14c 0.002000 0.003298 0.000746 -0.000168
H14b C13 0.002000 0.001580 -0.001096 0.005769
H14c C13 0.002000 -0.000798 0.000645 0.003676
C13 H13 0.002000 0.000643 0.000900 -0.002885
C13 C15 0.002000 -0.001453 -0.004157 0.000026
C13 H15a 0.002000 -0.000888 -0.008596 -0.008898
C13 H15b 0.002000 0.000558 0.000656 -0.003175
C13 H15c 0.002000 -0.002327 0.000509 -0.002192
H13 C15 0.002000 -0.001122 -0.011775 -0.004321
C8 H8 0.002000 0.000735 0.000243 -0.000129
C8 C9 0.002000 -0.001981 -0.000845 0.000167
C8 C10 0.002000 -0.007045 -0.000840 0.001457
H8 C9 0.002000 -0.003100 -0.000559 0.001886
C9 C10 0.002000 -0.000766 -0.000493 0.000391
C9 H10 0.002000 -0.003252 -0.002306 -0.002821
C9 C11 0.002000 -0.003247 -0.004292 -0.005875
C9 C12 0.002000 0.001897 -0.001123 -0.005641
C2 H2 0.002000 0.000014 0.000276 -0.000627
C20 H20 0.002000 -0.000241 0.000362 -0.000764
C20 C19 0.002000 -0.003133 -0.003212 0.000246
C20 H19 0.002000 -0.003073 -0.001658 0.002853
C20 C21 0.002000 -0.002037 0.001926 -0.000417
C20 C18 0.002000 -0.002622 -0.004387 -0.000079
C20 C22 0.002000 -0.006551 0.008587 0.000545
H20 C19 0.002000 -0.000825 -0.003511 -0.001723
H20 C21 0.002000 0.000785 0.001477 -0.000571
C19 H19 0.002000 0.000478 -0.000253 -0.000881
C19 C21 0.002000 -0.004324 0.004247 -0.001169
C19 C18 0.002000 0.000240 -0.003376 -0.000305
C19 H18 0.002000 -0.003260 -0.004166 0.001019
H19 C18 0.002000 0.000434 -0.001923 -0.000674
C47 H47 0.002000 0.000195 0.000334 -0.000860
C47 C46 0.002000 0.002523 -0.001139 0.000143
C47 H46 0.002000 0.000339 0.000556 0.001353
C47 C45 0.002000 0.004909 -0.001589 0.000101
C47 C48 0.002000 0.001237 0.000819 0.000896
C47 C43 0.002000 0.001319 0.000020 0.000274
H47 C46 0.002000 0.002806 -0.001011 -0.001533
H47 C48 0.002000 0.001291 0.000409 0.000890
C46 H46 0.002000 -0.000138 0.000159 -0.000704
C46 C45 0.002000 0.002904 -0.001643 -0.000231
C46 H45 0.002000 0.002465 -0.000414 0.002582
C46 C44 0.002000 0.002044 -0.003321 -0.000179
C46 C48 0.002000 0.001527 0.001158 0.000832
H46 C45 0.002000 0.001381 -0.000183 -0.001777
C10 H10 0.002000 -0.000851 -0.002577 -0.004013
C10 C11 0.002000 -0.004024 0.001867 -0.005540
C10 H11a 0.002000 -0.002313 0.010555 -0.010938
C10 H11b 0.002000 -0.003640 -0.001596 -0.009664
C10 H11c 0.002000 -0.000679 -0.002895 -0.003968
C10 C12 0.002000 -0.002517 -0.000563 -0.002104
C10 H12a 0.002000 -0.006597 0.006492 -0.008764
C10 H12b 0.002000 -0.007027 -0.008011 -0.011699
C10 H12c 0.002000 0.002940 0.003977 -0.004595
H10 C11 0.002000 -0.003633 0.010813 -0.007690
H10 C12 0.002000 -0.009302 -0.006949 -0.007068
C45 H45 0.002000 0.000162 0.000300 -0.000398
C45 C52 0.002000 0.004807 -0.006449 0.000693
C45 C44 0.002000 -0.001163 -0.001757 -0.000371
C45 C43 0.002000 -0.000326 -0.000571 0.000136
H45 C44 0.002000 0.000452 0.000790 -0.000969
C52 H52 0.002000 -0.001263 -0.002236 -0.003605
C52 C44 0.002000 0.000698 0.001179 -0.001470
C52 C43 0.002000 -0.002608 0.000025 0.000503
C52 C53 0.002000 -0.001663 0.000538 -0.001662
C52 H53a 0.002000 0.000465 0.004765 -0.005714
C52 H53b 0.002000 -0.006221 -0.001360 -0.006535
C52 H53c 0.002000 0.000260 -0.001358 -0.003718
C52 C54 0.002000 -0.003062 0.002155 -0.001756
C52 H54a 0.002000 -0.005265 0.009481 -0.013864
C52 H54b 0.002000 0.004621 -0.007181 -0.006610
C52 H54c 0.002000 0.000755 -0.000497 -0.004062
H52 C44 0.002000 0.002171 0.003085 0.004889
H52 C53 0.002000 -0.006063 0.001909 -0.003796
H52 C54 0.002000 -0.009866 0.011713 -0.008419
C21 C22 0.002000 -0.000307 0.002722 0.002056
C21 H22 0.002000 -0.003707 0.004166 -0.005398
C21 C23 0.002000 0.002740 -0.001300 -0.005217
C21 C24 0.002000 -0.001801 0.002542 -0.002857
C49 H49 0.006000 0.001580 0.000983 -0.002309
C49 C50 0.006000 -0.003827 0.001490 0.000561
C49 H50a 0.006000 -0.006056 -0.003343 -0.017935
C49 H50b 0.006000 -0.005161 -0.003240 -0.008761
C49 H50c 0.006000 0.000242 0.004284 -0.006114
C49 C51 0.006000 -0.003384 -0.000206 -0.000274
C49 H51a 0.006000 0.001373 0.002264 -0.014750
C49 H51b 0.006000 -0.000842 0.003661 -0.013409
C49 H51c 0.006000 -0.001031 0.001508 -0.010398
H49 C50 0.006000 -0.012059 -0.004066 0.001561
H49 C51 0.006000 -0.012738 -0.002717 -0.000505
C44 C48 0.002000 0.001681 0.000800 -0.000745
C44 C43 0.002000 -0.000081 -0.000428 0.000071
C44 C53 0.002000 -0.000410 -0.001089 -0.002732
C44 C54 0.002000 -0.001785 0.000368 -0.003941
C48 C43 0.002000 0.000773 -0.000386 0.000552
C25 H25 0.002000 0.000663 -0.000744 -0.002340
C25 C18 0.002000 0.002045 0.006360 0.001169
C25 C26 0.002000 0.003135 -0.004916 0.001738
C25 H26a 0.002000 0.002704 -0.003448 -0.007308
C25 H26b 0.002000 0.004313 0.000690 -0.004730
C25 H26c 0.002000 -0.001117 -0.002452 -0.002660
C25 C27 0.002000 0.002338 0.003120 -0.002851
C25 H27a 0.002000 0.000281 0.002043 -0.004090
C25 H27b 0.002000 0.003875 0.005197 -0.008019
C25 H27c 0.002000 -0.000024 -0.003165 -0.004462
H25 C26 0.002000 0.006445 -0.008438 -0.001283
H25 C27 0.002000 0.004280 0.009239 -0.003638
C33 H33 0.002000 0.000429 0.000153 -0.001477
C33 C34 0.002000 -0.002054 0.003986 0.001284
C33 H34 0.002000 -0.000868 0.001172 0.000952
C33 C35 0.002000 -0.002419 0.007832 0.000087
H33 C34 0.002000 -0.003158 0.005629 -0.001880
C41 H41a 0.006000 0.001343 -0.000437 -0.001742
C41 H41b 0.006000 0.000508 0.002806 -0.002918
C41 H41c 0.006000 -0.003037 -0.001451 -0.005133
C41 C40 0.006000 -0.000121 -0.001229 0.000028
C41 H40 0.006000 -0.003659 -0.016413 -0.005904
C41 C42 0.006000 0.002305 0.010844 -0.002450
H41a H41b 0.006000 -0.015949 -0.004925 0.004000
H41a H41c 0.006000 -0.001033 0.009626 0.000535
H41a C40 0.006000 0.007667 -0.001155 0.006544
H41b H41c 0.006000 -0.004816 -0.008275 0.000930
H41b C40 0.006000 -0.000189 -0.003637 0.007407
H41c C40 0.006000 0.002040 -0.001306 0.010362
C18 H18 0.002000 -0.000058 -0.000597 -0.000532
C40 H40 0.006000 0.005219 -0.000325 -0.004142
C40 C42 0.006000 0.005215 0.003698 -0.002611
C40 H42a 0.006000 0.000396 0.007187 -0.010183
C40 H42b 0.006000 0.010482 0.003986 -0.012606
C40 H42c 0.006000 -0.002234 -0.001464 -0.011962
H40 C42 0.006000 0.017527 -0.001186 0.000129
C53 H53a 0.002000 -0.000333 0.000830 -0.000231
C53 H53b 0.002000 -0.000906 -0.000137 0.000223
C53 H53c 0.002000 0.000124 -0.000459 -0.000474
C53 C54 0.002000 0.008963 -0.015725 -0.001307
H53a H53b 0.002000 0.001616 -0.003993 0.000357
H53a H53c 0.002000 -0.002170 -0.002110 0.000014
H53b H53c 0.002000 0.001255 -0.002135 -0.000062
C29 H29 0.002000 0.000205 0.000468 -0.000251
C29 H29 0.002000 0.000205 0.000468 -0.000251
C29 C30 0.002000 -0.001877 -0.000090 0.000166
C29 C30 0.002000 -0.001877 -0.000090 0.000166
C29 H30 0.002000 -0.001584 0.000231 0.000448
C29 H30 0.002000 -0.001584 0.000231 0.000448
H29 C30 0.002000 -0.002383 0.002405 -0.000660
H29 C30 0.002000 -0.002383 0.002405 -0.000660
C36 C34 0.002000 0.000192 -0.007307 0.000119
C36 C35 0.002000 -0.000094 -0.002950 0.000819
C36 H35 0.002000 0.000243 0.000399 -0.000016
C36 C37 0.002000 -0.000907 0.003361 0.002630
C36 H37 0.002000 0.000855 0.008908 -0.006526
C36 C38 0.002000 -0.002368 0.001203 -0.007226
C36 C39 0.002000 0.002100 0.003355 -0.002385
C34 H34 0.002000 -0.000046 0.000202 -0.001255
C34 C35 0.002000 -0.001106 0.004634 0.000106
C34 H35 0.002000 -0.001893 0.004124 0.002072
H34 C35 0.002000 -0.000667 0.003716 -0.001475
C26 H26a 0.002000 0.001359 -0.000592 0.000320
C26 H26b 0.002000 -0.000434 0.000219 -0.000898
C26 H26c 0.002000 -0.000860 -0.000723 -0.001473
C26 C27 0.002000 0.009785 0.001659 -0.001080
H26a H26b 0.002000 0.000458 0.003418 -0.000458
H26a H26c 0.002000 0.001850 -0.000792 0.000708
H26b H26c 0.002000 0.006098 0.001287 0.000473
C15 H15a 0.002000 0.000501 -0.001183 0.001071
C15 H15b 0.002000 -0.000283 -0.000377 -0.000794
C15 H15c 0.002000 0.000053 0.000093 -0.000681
H15a H15b 0.002000 -0.000251 0.003807 -0.000330
H15a H15c 0.002000 0.003547 0.001360 -0.000310
H15b H15c 0.002000 0.001330 0.001902 -0.000433
C35 H35 0.002000 -0.000040 0.000209 -0.000936
C35 C37 0.002000 0.000012 0.013805 0.000172
C22 H22 0.002000 -0.001965 0.000719 -0.003485
C22 C23 0.002000 0.000862 0.005526 -0.002490
C22 H23a 0.002000 -0.006144 0.010996 -0.017323
C22 H23b 0.002000 -0.013456 -0.001013 -0.009669
C22 H23c 0.002000 0.000048 -0.001193 -0.004997
C22 C24 0.002000 -0.004148 -0.001083 -0.002011
C22 H24a 0.002000 -0.007888 0.002931 -0.009598
C22 H24b 0.002000 -0.000014 -0.007587 -0.007429
C22 H24c 0.002000 0.001367 0.003616 -0.003273
H22 C23 0.002000 -0.008563 0.014517 -0.009725
H22 C24 0.002000 -0.002294 -0.009454 -0.003768
C30 H30 0.002000 0.000176 -0.000347 -0.000435
C30 H30 0.002000 0.000176 -0.000347 -0.000435
C27 H27a 0.002000 0.000086 -0.000562 -0.000812
C27 H27b 0.002000 -0.000522 0.001232 0.000305
C27 H27c 0.002000 -0.000313 -0.000161 -0.001230
H27a H27b 0.002000 -0.002895 0.001531 -0.000144
H27a H27c 0.002000 0.002573 -0.001149 0.000024
H27b H27c 0.002000 0.002606 -0.003697 0.001017
C42 H42a 0.006000 0.000615 0.000226 -0.003959
C42 H42b 0.006000 0.001643 0.001379 -0.001138
C42 H42c 0.006000 0.001804 0.000536 -0.003863
H42a H42b 0.006000 0.000401 0.012329 0.002099
H42a H42c 0.006000 0.013605 -0.000894 -0.002473
H42b H42c 0.006000 0.004412 0.006617 -0.000474
C50 H50a 0.006000 -0.002131 0.001616 -0.004802
C50 H50b 0.006000 0.002532 -0.002689 -0.003840
C50 H50c 0.006000 0.002860 -0.000637 -0.005430
C50 C51 0.006000 0.004512 -0.010613 0.001803
H50a H50b 0.006000 0.010947 -0.003263 -0.002967
H50a H50c 0.006000 0.001682 -0.015154 0.000769
H50b H50c 0.006000 0.011177 0.005839 0.002622
C51 H51a 0.006000 -0.002458 -0.000850 -0.002381
C51 H51b 0.006000 0.000388 0.000664 -0.005530
C51 H51c 0.006000 0.000592 0.000363 -0.007026
H51a H51b 0.006000 0.013396 -0.006626 0.001004
H51a H51c 0.006000 0.009887 0.009926 0.003802
H51b H51c 0.006000 -0.005337 0.008260 0.004289
C54 H54a 0.002000 -0.000562 0.000726 0.001544
C54 H54b 0.002000 -0.000344 -0.000534 -0.000324
C54 H54c 0.002000 0.000274 -0.000097 -0.000684
H54a H54b 0.002000 0.004277 -0.004731 0.000953
H54a H54c 0.002000 0.002445 -0.003071 -0.000033
H54b H54c 0.002000 -0.000483 0.003527 -0.000883
C11 H11a 0.002000 0.000311 0.002184 0.001387
C11 H11b 0.002000 -0.000604 -0.000287 0.000463
C11 H11c 0.002000 0.000407 -0.000304 -0.000749
C11 C12 0.002000 -0.012903 0.015083 -0.000151
H11a H11b 0.002000 0.001733 -0.003481 0.000294
H11a H11c 0.002000 -0.002852 -0.002414 -0.000149
H11b H11c 0.002000 -0.002595 -0.001482 -0.000903
C37 H37 0.002000 -0.000073 0.002686 -0.004778
C37 C38 0.002000 0.000340 -0.005891 -0.001307
C37 H38a 0.002000 -0.005550 -0.005030 -0.009118
C37 H38b 0.002000 0.010740 -0.008064 -0.012156
C37 H38c 0.002000 0.002566 0.006954 -0.005400
C37 C39 0.002000 0.003040 -0.004055 -0.002331
C37 H39a 0.002000 -0.008983 -0.007707 -0.012806
C37 H39b 0.002000 -0.005066 0.008230 -0.008602
C37 H39c 0.002000 -0.000217 -0.000217 -0.003961
H37 C38 0.002000 0.010196 -0.014629 -0.007921
H37 C39 0.002000 -0.010190 -0.010497 -0.008679
C23 H23a 0.002000 -0.001661 -0.000158 0.002597
C23 H23b 0.002000 -0.000846 0.000640 0.000917
C23 H23c 0.002000 -0.000429 0.000600 -0.000588
C23 C24 0.002000 -0.026733 0.006061 0.000825
H23a H23b 0.002000 -0.006918 -0.005630 0.000250
H23a H23c 0.002000 -0.003261 0.001702 0.000564
H23b H23c 0.002000 -0.003430 -0.002271 -0.001138
C12 H12a 0.002000 -0.000801 -0.000276 0.001004
C12 H12b 0.002000 -0.001781 -0.000465 0.001597
C12 H12c 0.002000 -0.000253 0.000174 -0.000495
H12a H12b 0.002000 -0.002184 -0.005293 -0.000292
H12a H12c 0.002000 -0.002895 0.002093 0.000007
H12b H12c 0.002000 -0.004637 -0.001438 0.001115
C24 H24a 0.002000 -0.001219 0.000524 0.001173
C24 H24b 0.002000 0.000265 -0.000574 0.000601
C24 H24c 0.002000 0.000522 -0.000450 -0.000185
H24a H24b 0.002000 0.001830 -0.003374 -0.000774
H24a H24c 0.002000 0.002131 0.002313 0.001026
H24b H24c 0.002000 -0.002115 0.002418 -0.000543
C38 H38a 0.002000 0.000089 -0.000945 0.001264
C38 H38b 0.002000 0.001599 -0.000322 0.001711
C38 H38c 0.002000 -0.000297 -0.000636 -0.000601
C38 C39 0.002000 -0.016511 0.017192 0.000902
H38a H38b 0.002000 0.003354 0.001159 0.000710
H38a H38c 0.002000 0.004392 0.001233 0.000337
H38b H38c 0.002000 0.001216 0.005665 0.000675
C39 H39a 0.002000 -0.001049 -0.000959 0.001332
C39 H39b 0.002000 -0.000548 0.000602 0.000379
C39 H39c 0.002000 -0.000178 0.000474 -0.000833
H39a H39b 0.002000 -0.006998 -0.001111 -0.000901
H39a H39c 0.002000 -0.002194 0.002566 -0.000032
H39b H39c 0.002000 -0.002404 -0.002974 -0.000827
C55 H55a 0.002000 0.003847 0.000673 0.002765
C55 H55b 0.002000 -0.000574 -0.005241 0.000602
H55a H55b 0.002000 -0.013721 0.017203 -0.000334

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_imesau3_hp-nomask
_database_code_depnum_ccdc_archive 'CCDC 2098668'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2021-10-13 downloaded from the CCDC.
;
_audit_creation_date             2021-09-28
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C63 H72 Au3 N6 S1, 1(Cl1), 1(O1), [+ solvents]'
_chemical_formula_sum            'C63 H74 Au3 Cl N6 O S'
_chemical_formula_weight         1589.69
_chemical_melting_point          ?
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   14.5197(10)
_cell_length_b                   14.5197(10)
_cell_length_c                   35.496(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6480.7(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.09
_cell_measurement_theta_min      2.363
_shelx_estimated_absorpt_T_max   0.213
_shelx_estimated_absorpt_T_min   0.109
_exptl_absorpt_coefficient_mu    6.890
_exptl_absorpt_correction_T_max  0.3027
_exptl_absorpt_correction_T_min  0.0230
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1571 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.2584.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3088
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 1.00 0.2920
0.00 0.00 1.00 0.1970
0.00 0.00 -1.00 0.2250
1.00 -1.00 0.00 0.1380
-1.00 1.00 -2.00 0.1930
1.00 -1.00 1.00 0.1240
-1.00 1.00 -1.00 0.1590
-2.00 1.00 -1.00 0.2480
1.00 -2.00 -2.00 0.1680
1.00 0.00 0.00 0.2070
0.00 -1.00 -1.00 0.1560
2.00 0.00 -1.00 0.2240
-2.00 0.00 1.00 0.3340
2.00 -1.00 -2.00 0.2410
2.00 2.00 -1.00 0.1890
0.00 1.00 0.00 0.1640
0.00 2.00 -1.00 0.1670
-1.00 0.00 -2.00 0.2180
1.00 -4.00 -3.00 0.1210
1.00 -1.00 -4.00 0.2500
-1.00 1.00 4.00 0.2370
0.00 -3.00 1.00 0.1870
1.00 2.00 -5.00 0.2490
1.00 -5.00 -2.00 0.1280
-1.00 5.00 -1.00 0.1620
-1.00 2.00 5.00 0.2260
-1.00 4.00 -2.00 0.1560
1.00 -3.00 -1.00 0.1070
-2.00 5.00 -2.00 0.1560
2.00 -5.00 1.00 0.0850
2.00 -4.00 1.00 0.0770
0.00 -1.00 -5.00 0.2070
-3.00 5.00 -4.00 0.1490
3.00 -5.00 2.00 0.0740
-2.00 0.00 -5.00 0.2030
-2.00 1.00 -3.00 0.1960
5.00 -4.00 1.00 0.1460
0.00 -2.00 -3.00 0.1490
-3.00 3.00 4.00 0.2260
0.00 1.00 5.00 0.2210
1.00 -1.00 5.00 0.1420
3.00 -5.00 4.00 0.0650
-4.00 4.00 -1.00 0.1690
5.00 3.00 -1.00 0.1880
0.00 4.00 5.00 0.2070
2.00 5.00 -1.00 0.1770
1.00 -2.00 5.00 0.1350
-1.00 -1.00 -5.00 0.1960

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.576
_exptl_crystal_size_mid          0.436
_exptl_crystal_size_min          0.325
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            85401
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.018
_diffrn_reflns_theta_min         1.619
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans with a narrow frame width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35
_diffrn_source_power             1.575
_diffrn_source_voltage           45
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6193
_reflns_number_total             6903
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2  v2014.11 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_refine_diff_density_max         1.626
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         6903
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.064
_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)+(0.0407P)²+6.7957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0690
_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, All O(H,H) groups
2. Rigid body (RIGU) restrains
 N1, N2, C1, C2, C3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.02
 C4, C7, C6, C9, C12, C8, C5, C10, N1, C11
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.02
 C4, N1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.02
 C18, C13, C14, C17, C15, C21, C16, C20, C19, N2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.02
3. Others
 Fixed Sof: Cl1(0.3333) H2A(0.3333) H2B(0.3333)
4.a Free rotating group:
 O2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C2(H2), C17(H17), C15(H15), C3(H3)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C21(H21A,H21B,H21C), C10(H10A,H10B,H10C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C11(H11A,H11B,H11C)
;
_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 0.37538(2) 0.55249(2) 0.40765(2) 0.01575(4) Uani 1 1 d . . . . .
S1 S 0.333333 0.666667 0.43812(3) 0.01487(19) Uani 1 3 d S T P . .
N1 N 0.5245(2) 0.4732(2) 0.39112(7) 0.0260(5) Uani 1 1 d . . . . .
N2 N 0.3933(2) 0.3977(2) 0.35284(7) 0.0259(5) Uani 1 1 d . . . . .
C1 C 0.4300(2) 0.4642(2) 0.38290(8) 0.0225(5) Uani 1 1 d . . . . .
C4 C 0.5882(2) 0.5286(2) 0.42348(8) 0.0234(5) Uani 1 1 d . . . . .
C7 C 0.7131(3) 0.6343(3) 0.48535(10) 0.0342(7) Uani 1 1 d . . . . .
C6 C 0.7234(3) 0.6874(3) 0.45144(10) 0.0310(6) Uani 1 1 d . . . . .
H6 H 0.775208 0.760786 0.449768 0.037 Uiso 1 1 calc R U . . .
C18 C 0.2703(3) 0.4196(2) 0.31166(9) 0.0245(5) Uani 1 1 d . . . . .
C9 C 0.5755(3) 0.4719(3) 0.45659(9) 0.0268(6) Uani 1 1 d . . . . .
C13 C 0.2904(3) 0.3558(2) 0.33581(9) 0.0244(5) Uani 1 1 d . . . . .
C12 C 0.4967(3) 0.3545(3) 0.45911(12) 0.0411(9) Uani 1 1 d . . . . .
H12A H 0.426771 0.340946 0.450681 0.062 Uiso 1 1 calc R U . . .
H12B H 0.491901 0.330865 0.485265 0.062 Uiso 1 1 calc R U . . .
H12C H 0.520321 0.315370 0.443031 0.062 Uiso 1 1 calc R U . . .
C8 C 0.6383(3) 0.5269(3) 0.48735(10) 0.0325(7) Uani 1 1 d . . . . .
H8 H 0.629754 0.489992 0.510338 0.039 Uiso 1 1 calc R U . . .
C14 C 0.2146(3) 0.2490(3) 0.34300(9) 0.0307(6) Uani 1 1 d . . . . .
C2 C 0.5491(3) 0.4149(3) 0.36598(10) 0.0331(7) Uani 1 1 d . . . . .
H2 H 0.611589 0.409386 0.365909 0.040 Uiso 1 1 calc R U . . .
C5 C 0.6613(2) 0.6375(3) 0.42017(9) 0.0261(6) Uani 1 1 d . . . . .
C17 C 0.1699(3) 0.3744(3) 0.29551(9) 0.0286(6) Uani 1 1 d . . . . .
H17 H 0.152758 0.417544 0.280264 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1177(3) 0.2070(3) 0.32465(10) 0.0337(7) Uani 1 1 d . . . . .
H15 H 0.066218 0.134227 0.328381 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3546(3) 0.5320(3) 0.30301(10) 0.0298(7) Uani 1 1 d . . . . .
H21A H 0.369357 0.575911 0.325624 0.045 Uiso 1 1 calc R U . . .
H21B H 0.329744 0.560252 0.282812 0.045 Uiso 1 1 calc R U . . .
H21C H 0.419694 0.533108 0.294938 0.045 Uiso 1 1 calc R U . . .
C16 C 0.0937(3) 0.2683(3) 0.30088(9) 0.0319(7) Uani 1 1 d . . . . .
C3 C 0.4667(3) 0.3679(3) 0.34177(10) 0.0343(7) Uani 1 1 d . . . . .
H3 H 0.460071 0.323181 0.321179 0.041 Uiso 1 1 calc R U . . .
C10 C 0.6694(3) 0.6978(3) 0.38472(10) 0.0362(8) Uani 1 1 d . . . . .
H10A H 0.670145 0.657013 0.362832 0.054 Uiso 1 1 calc R U . . .
H10B H 0.735156 0.766870 0.385218 0.054 Uiso 1 1 calc R U . . .
H10C H 0.608194 0.708753 0.382986 0.054 Uiso 1 1 calc R U . . .
C19 C 0.2366(4) 0.1829(3) 0.37016(12) 0.0462(10) Uani 1 1 d . . . . .
H19A H 0.287678 0.165452 0.358901 0.069 Uiso 1 1 calc R U . . .
H19B H 0.170254 0.117051 0.375768 0.069 Uiso 1 1 calc R U . . .
H19C H 0.266296 0.222960 0.393499 0.069 Uiso 1 1 calc R U . . .
C20 C -0.0121(3) 0.2210(4) 0.28100(11) 0.0493(10) Uani 1 1 d . . . . .
H20A H -0.052195 0.253847 0.290609 0.074 Uiso 1 1 calc R U . . .
H20B H -0.052438 0.144190 0.285600 0.074 Uiso 1 1 calc R U . . .
H20C H -0.000403 0.234244 0.253871 0.074 Uiso 1 1 calc R U . . .
C11 C 0.7811(3) 0.6907(5) 0.51897(12) 0.0562(12) Uani 1 1 d . . . . .
H11A H 0.855801 0.715593 0.512988 0.084 Uiso 1 1 calc R U . . .
H11B H 0.759174 0.641620 0.540389 0.084 Uiso 1 1 calc R U . . .
H11C H 0.772620 0.751671 0.525439 0.084 Uiso 1 1 calc R U . . .
Cl1 Cl 0.47456(15) 0.23728(8) 0.250000 0.0515(6) Uani 0.6666 2 d S T P . .
O2 O 0.666667 0.333333 0.30654(15) 0.0414(10) Uani 1 3 d GS T P . .
H2A H 0.717600 0.319729 0.302057 0.062 Uiso 0.3333 1 d G U P . .
H2B H 0.688322 0.395316 0.296346 0.062 Uiso 0.3333 1 d G U P . .


_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 2.3027(5) . ?
Au1 C1 2.014(3) . ?
N1 C1 1.344(4) . ?
N1 C4 1.442(4) . ?
N1 C2 1.394(4) . ?
N2 C1 1.357(4) . ?
N2 C13 1.435(4) . ?
N2 C3 1.392(4) . ?
C4 C9 1.393(4) . ?
C4 C5 1.401(4) . ?
C7 C6 1.397(5) . ?
C7 C8 1.386(5) . ?
C7 C11 1.504(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(5) . ?
C18 C13 1.397(4) . ?
C18 C17 1.388(5) . ?
C18 C21 1.502(5) . ?
C9 C12 1.507(5) . ?
C9 C8 1.391(5) . ?
C13 C14 1.405(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8 H8 0.9500 . ?
C14 C15 1.384(5) . ?
C14 C19 1.504(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.348(5) . ?
C5 C10 1.503(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 C20 1.508(5) . ?
C3 H3 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O2 H2A 0.87(12) 3_665 ?
O2 H2A 0.8703 . ?
O2 H2A 0.87(9) 2_655 ?
O2 H2B 0.8699 . ?
O2 H2B 0.87(16) 3_665 ?
O2 H2B 0.87(15) 2_655 ?

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
C1 Au1 S1 173.24(9) . . ?
Au1 S1 Au1 99.74(3) 2_665 . ?
Au1 S1 Au1 99.74(3) 3_565 2_665 ?
Au1 S1 Au1 99.74(3) 3_565 . ?
C1 N1 C4 124.5(3) . . ?
C1 N1 C2 111.2(3) . . ?
C2 N1 C4 124.1(3) . . ?
C1 N2 C13 126.0(3) . . ?
C1 N2 C3 110.8(3) . . ?
C3 N2 C13 123.1(3) . . ?
N1 C1 Au1 123.5(2) . . ?
N1 C1 N2 104.9(2) . . ?
N2 C1 Au1 131.1(2) . . ?
C9 C4 N1 118.9(3) . . ?
C9 C4 C5 122.7(3) . . ?
C5 C4 N1 118.4(3) . . ?
C6 C7 C11 121.5(4) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 C11 120.3(4) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 C7 122.6(3) . . ?
C5 C6 H6 118.7 . . ?
C13 C18 C21 121.2(3) . . ?
C17 C18 C13 117.3(3) . . ?
C17 C18 C21 121.5(3) . . ?
C4 C9 C12 121.3(3) . . ?
C8 C9 C4 117.9(3) . . ?
C8 C9 C12 120.8(3) . . ?
C18 C13 N2 119.8(3) . . ?
C18 C13 C14 122.3(3) . . ?
C14 C13 N2 117.8(3) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C13 C14 C19 121.4(3) . . ?
C15 C14 C13 117.6(3) . . ?
C15 C14 C19 120.9(3) . . ?
N1 C2 H2 126.8 . . ?
C3 C2 N1 106.5(3) . . ?
C3 C2 H2 126.8 . . ?
C4 C5 C10 121.5(3) . . ?
C6 C5 C4 116.8(3) . . ?
C6 C5 C10 121.7(3) . . ?
C18 C17 H17 118.9 . . ?
C18 C17 C16 122.2(3) . . ?
C16 C17 H17 118.9 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.8(3) . . ?
C16 C15 H15 119.1 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C16 C15 118.5(3) . . ?
C17 C16 C20 120.4(4) . . ?
C15 C16 C20 121.1(4) . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.6(3) . . ?
C2 C3 H3 126.7 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H2A O2 H2A 116.7 2_655 3_665 ?
H2A O2 H2A 116.7 . 3_665 ?
H2A O2 H2A 116.7 . 2_655 ?
H2A O2 H2B 104.5 . . ?
H2A O2 H2B 118.8 2_655 3_665 ?
H2A O2 H2B 16.2 . 3_665 ?
H2A O2 H2B 118.8 . 2_655 ?
H2A O2 H2B 104.5 3_665 3_665 ?
H2A O2 H2B 16.3 3_665 2_655 ?
H2A O2 H2B 104.5 2_655 2_655 ?
H2B O2 H2A 118.8 . 3_665 ?
H2B O2 H2A 16.2 . 2_655 ?
H2B O2 H2B 103.9 2_655 3_665 ?
H2B O2 H2B 103.9 . 3_665 ?
H2B O2 H2B 103.9 . 2_655 ?

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
N1 C4 C9 C12 0.0(4) . . . . ?
N1 C4 C9 C8 179.7(3) . . . . ?
N1 C4 C5 C6 -178.1(3) . . . . ?
N1 C4 C5 C10 3.6(4) . . . . ?
N1 C2 C3 N2 -0.5(4) . . . . ?
N2 C13 C14 C15 -176.0(3) . . . . ?
N2 C13 C14 C19 5.1(5) . . . . ?
C1 N1 C4 C9 91.9(4) . . . . ?
C1 N1 C4 C5 -88.5(4) . . . . ?
C1 N1 C2 C3 -0.6(4) . . . . ?
C1 N2 C13 C18 78.2(4) . . . . ?
C1 N2 C13 C14 -104.6(4) . . . . ?
C1 N2 C3 C2 1.4(4) . . . . ?
C4 N1 C1 Au1 13.9(4) . . . . ?
C4 N1 C1 N2 -173.9(3) . . . . ?
C4 N1 C2 C3 174.7(3) . . . . ?
C4 C9 C8 C7 -1.3(5) . . . . ?
C7 C6 C5 C4 -1.9(5) . . . . ?
C7 C6 C5 C10 176.4(3) . . . . ?
C6 C7 C8 C9 0.8(5) . . . . ?
C18 C13 C14 C15 1.1(5) . . . . ?
C18 C13 C14 C19 -177.8(3) . . . . ?
C18 C17 C16 C15 2.9(5) . . . . ?
C18 C17 C16 C20 -176.5(3) . . . . ?
C9 C4 C5 C6 1.4(4) . . . . ?
C9 C4 C5 C10 -176.9(3) . . . . ?
C13 N2 C1 Au1 -14.6(5) . . . . ?
C13 N2 C1 N1 173.9(3) . . . . ?
C13 N2 C3 C2 -174.4(3) . . . . ?
C13 C18 C17 C16 -4.0(4) . . . . ?
C13 C14 C15 C16 -2.2(5) . . . . ?
C12 C9 C8 C7 178.4(3) . . . . ?
C8 C7 C6 C5 0.9(5) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C14 C15 C16 C20 179.8(3) . . . . ?
C2 N1 C1 Au1 -170.9(2) . . . . ?
C2 N1 C1 N2 1.4(4) . . . . ?
C2 N1 C4 C9 -82.7(4) . . . . ?
C2 N1 C4 C5 96.8(4) . . . . ?
C5 C4 C9 C12 -179.5(3) . . . . ?
C5 C4 C9 C8 0.2(4) . . . . ?
C17 C18 C13 N2 179.0(3) . . . . ?
C17 C18 C13 C14 1.9(4) . . . . ?
C21 C18 C13 N2 0.1(4) . . . . ?
C21 C18 C13 C14 -177.0(3) . . . . ?
C21 C18 C17 C16 174.9(3) . . . . ?
C3 N2 C1 Au1 169.7(3) . . . . ?
C3 N2 C1 N1 -1.7(4) . . . . ?
C3 N2 C13 C18 -106.7(4) . . . . ?
C3 N2 C13 C14 70.5(4) . . . . ?
C19 C14 C15 C16 176.7(3) . . . . ?
C11 C7 C6 C5 -179.5(3) . . . . ?
C11 C7 C8 C9 -178.8(3) . . . . ?

_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 0.000 159.2 36.3 ?
2 0.000 0.000 0.250 31.9 0.0 ?
3 0.000 0.000 0.500 159.2 36.3 ?
4 0.000 0.000 0.750 31.9 0.0 ?
5 -0.031 0.485 0.250 33.1 8.8 ?
6 0.031 0.515 0.750 33.1 8.7 ?
7 0.333 0.667 0.588 7.2 3.4 ?
8 0.333 0.667 0.912 7.2 0.0 ?
9 0.485 0.515 0.750 33.1 8.7 ?
10 0.485 0.969 0.750 33.1 8.7 ?
11 0.515 0.485 0.250 33.1 8.8 ?
12 0.515 0.031 0.250 33.1 8.8 ?
13 0.667 0.333 0.088 7.2 0.0 ?
14 0.667 0.333 0.412 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a323
_database_code_depnum_ccdc_archive 'CCDC 2092930'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2021-10-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_a323                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE:The signal drops off significantly above 1 \~A? resolution.
Analysis of the data shows, that while the lower angle data is strong and 
well measured; there\^a\/E?s little information content above 1.14 Ang, and 
this may be a result of very disordered solvent and tosylate anions 
in the crystal structure. 
The crystal diffracted to a maximum resolution of 0.89 \~A? and the data set
was truncated here.
;

_audit_creation_date             2021-09-27
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H72 Au3 N6 S'
_chemical_formula_sum            'C45 H72 Au3 N6 S'
_chemical_formula_weight         1320.04
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C291  H453  Au18  N36  O9  S9  '
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'
Au Au -2.0133 8.8022 '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'
S S 0.1246 0.1234 '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      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   17.5791(7)
_cell_length_b                   17.5791(7)
_cell_length_c                   32.0892(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8587.8(8)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    10448
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4630
_cell_measurement_theta_min      1.8340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.735
_exptl_absorpt_correction_T_max  0.13996
_exptl_absorpt_correction_T_min  0.11971
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3822
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            44244
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        23.521
_diffrn_reflns_theta_max         23.521
_diffrn_reflns_theta_min         1.844
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.495
_diffrn_measured_fraction_theta_full 0.999
_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    -13.56 193.44   0.60   60.01    --   25.00  73.80  43.85  345
  2  ω     -2.16 193.44   0.60   60.01    --   25.00  73.80-142.52  326
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0257427000
_diffrn_orient_matrix_UB_12      0.0185567000
_diffrn_orient_matrix_UB_13      -0.0065667000
_diffrn_orient_matrix_UB_21      -0.0379741000
_diffrn_orient_matrix_UB_22      -0.0423511000
_diffrn_orient_matrix_UB_23      -0.0000023000
_diffrn_orient_matrix_UB_31      -0.0080342000
_diffrn_orient_matrix_UB_32      0.0057577000
_diffrn_orient_matrix_UB_33      0.0211061000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7140
_reflns_number_total             8515
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         1.592
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8515
_refine_ls_number_restraints     1023
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0797P)²+40.2660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1459
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.84(2)
 0.16(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 N2_1-C3_1 = N1_1-C2_1 = N1_4-C2_4 = N2_4-C3_4 = N1_2-C1_2 = N2_2-C1_2
 1.385 with sigma of 0.005
 C2_1-C1_1 = C3_1-C1_1
 2.251 with sigma of 0.005
 C3_2-C2_2 = C3_1-C2_1
 1.355 with sigma of 0.003
 C12_1-C11_1 = C15_1-C14_1 = C13_1-C12_1 = C14_1-C13_1 = C8_1-C7_1 = C9_1-C8_1
 = C7_1-C6_1 = C6_1-C5_1 = C5_1-C4_1 = C9_1-C4_1
 C12_3-C11_3 = C15_3-C14_3 = C13_3-C12_3 = C14_3-C13_3 = C8_3-C7_3 = C9_3-C8_3
 = C7_3-C6_3 = C6_3-C5_3 = C5_3-C4_3 = C9_3-C4_3
 C12_2-C11_2 = C15_2-C14_2 = C13_2-C12_2 = C14_2-C13_2 = C8_2-C7_2 = C9_2-C8_2
 = C7_2-C6_2 = C6_2-C5_2 = C5_2-C4_2 = C9_2-C4_2
 C12_4-C11_4 = C15_4-C14_4 = C13_4-C12_4 = C14_4-C13_4 = C8_4-C7_4 = C9_4-C8_4
 = C7_4-C6_4 = C6_4-C5_4 = C5_4-C4_4 = C9_4-C4_4
 1.527 with sigma of 0.005
 Au3-C1_3 \\sim Au3-C1_4
 with sigma of 0.0004
 N2_4-N1_4 \\sim N2_2-N1_2 \\sim N2_1-N1_1
 with sigma of 0.0002
 N1_1-C2_1 \\sim N2_1-C3_1
 with sigma of 0.0002
 N2_1-C1_1 \\sim N1_1-C1_1
 with sigma of 0.002
 N1_1-C3_1 \\sim N2_1-C2_1
 with sigma of 0.0002
 N1_1-C10_1 \\sim N2_1-C4_1
 with sigma of 0.002
 C13_3-C10_3 \\sim C13_4-C10_4 \\sim C7_2-C4_2 \\sim C7_1-C4_1 \\sim C13_1-C10_1
 with sigma of 0.0004
 C15_1-C10_1 \\sim C11_1-C10_1 \\sim C9_1-C4_1 \\sim C5_1-C4_1
 with sigma of 0.0002
 C4_3-C3_3 \\sim C2_3-C10_3
 with sigma of 0.0004
 C14_3-C10_3 \\sim C12_3-C10_3
 with sigma of 0.0004
 C13_3-C11_3 \\sim C15_3-C13_3
 with sigma of 0.0004
 C6_2-C4_2 \\sim C8_2-C4_2
 with sigma of 0.0004
 C9_2-C5_2 \\sim C8_2-C6_2
 with sigma of 0.002
 C9_2-C7_2 \\sim C7_2-C5_2
 with sigma of 0.0004
 C7_2-C6_2 \\sim C8_2-C7_2
 with sigma of 0.0004
4. Restrained planarity
 N1_1, C1_1, N2_1, C3_1, C2_1
 with sigma of 0.002
 N1_3, C2_3, C3_3, N2_3, C1_3
 with sigma of 0.002
 N1_4, N2_4, C1_4, C2_4, C3_4
 with sigma of 0.002
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
Uanis(C12_2) \\sim Ueq, Uanis(C13_1) \\sim Ueq, Uanis(C15_1) \\sim Ueq: with
sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C5_4) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(N1_3) = Uanis(N2_4)
Uanis(N2_3) = Uanis(N2_4)
Uanis(N2_3) = Uanis(N1_4)
Uanis(C1_3) = Uanis(C1_4)
Uanis(C2_3) = Uanis(C3_4)
Uanis(C3_3) = Uanis(C2_4)
Uanis(C4_3) = Uanis(C10_4)
Uanis(C5_3) = Uanis(C15_4)
Uanis(C6_3) = Uanis(C14_4)
Uanis(C7_3) = Uanis(C6_3)
Uanis(C7_3) = Uanis(C13_4)
Uanis(C8_3) = Uanis(C13_4)
Uanis(C8_3) = Uanis(C12_4)
Uanis(C9_3) = Uanis(C11_4)
Uanis(C10_3) = Uanis(C4_4)
Uanis(C11_3) = Uanis(C7_4)
Uanis(C11_3) = Uanis(C9_4)
Uanis(C12_3) = Uanis(C9_4)
Uanis(C13_3) = Uanis(C6_4)
Uanis(C14_3) = Uanis(C8_4)
Uanis(C6_4) = Uanis(C14_3)
Uanis(C15_3) = Uanis(C5_4)
6. Rigid body (RIGU) restrains
 N1_1, N2_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1, C9_1, C10_1,
 C11_1, C12_1, C13_1, C14_1, C15_1
 N1_3, N2_3, C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3, C8_3, C9_3, C10_3,
 C11_3, C12_3, C13_3, C14_3, C15_3
 N1_2, N2_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2, C9_2, C10_2,
 C11_2, C12_2, C13_2, C14_2, C15_2
 N1_4, N2_4, C1_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4, C8_4, C9_4, C10_4,
 C11_4, C12_4, C13_4, C14_4, C15_4
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0004
7. Same fragment restrains
{N1_3, N2_3, C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3, C8_3, C9_3, C10_3,
C11_3, C12_3, C13_3, C14_3, C15_3}
{N1_2, N2_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2, C9_2, C10_2,
C11_2, C12_2, C13_2, C14_2, C15_2}
{N1_4, N2_4, C1_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4, C8_4, C9_4, C10_4,
C11_4, C12_4, C13_4, C14_4, C15_4}
as
{N1_1, N2_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1, C9_1, C10_1,
C11_1, C12_1, C13_1, C14_1, C15_1} sigma for 1-2: 0.002 1-3: 0.004
8. Others
 Sof(N1)=Sof(N2)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=1-FVAR(1)
 Sof(N1)=Sof(N2)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(1)
9.a Ternary CH refined with riding coordinates:
 C4(H4), C10(H10), C4(H4), C10(H10), C4(H4), C10(H10), C4(H4), C10(H10)
9.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C5(H5A,
 H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C5(H5A,H5B),
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,
 H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C5(H5A,H5B), C6(H6A,
 H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
9.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C2(H2), C3(H3), C2(H2), C3(H3), C2(H2), C3(H3)
;
_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 0.75837(6) 0.56688(7) 0.58288(3) 0.0664(3) Uani 1 1 d . . . . .
Au2 Au 0.61335(6) 0.49984(7) 0.51096(3) 0.0644(3) Uani 1 1 d . . . . .
Au3 Au 0.79583(7) 0.70302(6) 0.51376(3) 0.0659(3) Uani 1 1 d D . . . .
S1 S 0.6729(4) 0.6194(4) 0.55469(16) 0.0666(15) Uani 1 1 d . . . . .
N1_1 N 0.5571(5) 0.3103(4) 0.49401(17) 0.108(4) Uani 1 1 d D . . A 1
N2_1 N 0.5178(5) 0.3627(3) 0.44100(19) 0.093(3) Uani 1 1 d D . . A 1
C1_1 C 0.5608(6) 0.3856(4) 0.4789(2) 0.083(4) Uani 1 1 d D . . A 1
C2_1 C 0.5125(6) 0.2427(3) 0.4658(2) 0.105(7) Uani 1 1 d D . . A 1
H2_1 H 0.501195 0.185281 0.468707 0.126 Uiso 1 1 calc R U . A 1
C3_1 C 0.4884(6) 0.2748(3) 0.43323(19) 0.103(6) Uani 1 1 d D . . A 1
H3_1 H 0.457550 0.243492 0.409788 0.123 Uiso 1 1 calc R U . A 1
C4_1 C 0.5087(3) 0.4278(5) 0.41498(17) 0.092(3) Uani 1 1 d D . . A 1
H4_1 H 0.544463 0.486293 0.427270 0.110 Uiso 1 1 calc R U . A 1
C5_1 C 0.5436(7) 0.4278(10) 0.37149(19) 0.107(5) Uani 1 1 d D . . A 1
H5A_1 H 0.511240 0.369302 0.359601 0.129 Uiso 1 1 calc R U . A 1
H5B_1 H 0.605045 0.444087 0.373182 0.129 Uiso 1 1 calc R U . A 1
C6_1 C 0.5338(8) 0.4928(11) 0.3437(4) 0.100(4) Uani 1 1 d D . . A 1
H6A_1 H 0.553422 0.490877 0.315657 0.120 Uiso 1 1 calc R U . A 1
H6B_1 H 0.569652 0.551972 0.354378 0.120 Uiso 1 1 calc R U . A 1
C7_1 C 0.4374(8) 0.4687(11) 0.3429(3) 0.110(5) Uani 1 1 d D . . A 1
H7A_1 H 0.402299 0.410218 0.331324 0.132 Uiso 1 1 calc R U . A 1
H7B_1 H 0.430804 0.509472 0.325008 0.132 Uiso 1 1 calc R U . A 1
C8_1 C 0.4039(9) 0.4711(11) 0.3865(4) 0.098(4) Uani 1 1 d D . . A 1
H8A_1 H 0.437661 0.529809 0.398051 0.118 Uiso 1 1 calc R U . A 1
H8B_1 H 0.342789 0.456036 0.385116 0.118 Uiso 1 1 calc R U . A 1
C9_1 C 0.4130(3) 0.4056(8) 0.4142(4) 0.102(5) Uani 1 1 d D . . A 1
H9A_1 H 0.393795 0.408038 0.442295 0.122 Uiso 1 1 calc R U . A 1
H9B_1 H 0.376297 0.346574 0.403615 0.122 Uiso 1 1 calc R U . A 1
C10_1 C 0.6024(3) 0.3116(4) 0.5334(2) 0.104(3) Uani 1 1 d D . . A 1
H10_1 H 0.633577 0.371583 0.544483 0.125 Uiso 1 1 calc R U . A 1
C11_1 C 0.6681(4) 0.2806(5) 0.5253(4) 0.106(4) Uani 1 1 d D . . A 1
H11A_1 H 0.710440 0.317615 0.504473 0.127 Uiso 1 1 calc R U . A 1
H11B_1 H 0.637739 0.220648 0.515074 0.127 Uiso 1 1 calc R U . A 1
C12_1 C 0.7147(7) 0.2858(11) 0.5662(4) 0.106(5) Uani 1 1 d D . . A 1
H12A_1 H 0.744165 0.345556 0.576705 0.127 Uiso 1 1 calc R U . A 1
H12B_1 H 0.758363 0.268245 0.561837 0.127 Uiso 1 1 calc R U . A 1
C13_1 C 0.6459(9) 0.2244(9) 0.5975(4) 0.115(4) Uani 1 1 d D U . A 1
H13A_1 H 0.614817 0.165085 0.586443 0.138 Uiso 1 1 calc R U . A 1
H13B_1 H 0.674255 0.223528 0.623307 0.138 Uiso 1 1 calc R U . A 1
C14_1 C 0.5814(10) 0.2568(12) 0.6058(3) 0.117(5) Uani 1 1 d D . . A 1
H14A_1 H 0.539275 0.220717 0.626933 0.141 Uiso 1 1 calc R U . A 1
H14B_1 H 0.612627 0.317023 0.615680 0.141 Uiso 1 1 calc R U . A 1
C15_1 C 0.5340(6) 0.2513(9) 0.5651(3) 0.119(4) Uani 1 1 d D U . A 1
H15A_1 H 0.503784 0.191284 0.554869 0.143 Uiso 1 1 calc R U . A 1
H15B_1 H 0.490870 0.269500 0.569563 0.143 Uiso 1 1 calc R U . A 1
N1_3 N 0.9845(7) 0.8453(8) 0.4964(3) 0.095(2) Uani 0.452(17) 1 d D U P B 1
N2_3 N 0.9176(7) 0.7845(11) 0.4374(3) 0.095(2) Uani 0.452(17) 1 d D U P B 1
C1_3 C 0.9087(7) 0.7759(10) 0.4801(3) 0.094(3) Uani 0.452(17) 1 d D U P B 1
C2_3 C 1.0385(8) 0.8952(9) 0.4640(3) 0.095(3) Uani 0.452(17) 1 d D U P B 1
H2_3 H 1.093311 0.945391 0.466738 0.115 Uiso 0.452(17) 1 calc R U P B 1
C3_3 C 0.9974(8) 0.8578(10) 0.4278(3) 0.095(3) Uani 0.452(17) 1 d D U P B 1
H3_3 H 1.018980 0.877907 0.401155 0.114 Uiso 0.452(17) 1 calc R U P B 1
C4_3 C 0.8441(8) 0.7260(11) 0.4091(4) 0.094(3) Uani 0.452(17) 1 d D U P B 1
H4_3 H 0.793935 0.684633 0.426055 0.112 Uiso 0.452(17) 1 calc R U P B 1
C5_3 C 0.8177(17) 0.7827(14) 0.3839(7) 0.094(3) Uani 0.452(17) 1 d D U P B 1
H5A_3 H 0.867864 0.826297 0.368273 0.113 Uiso 0.452(17) 1 calc R U P B 1
H5B_3 H 0.798563 0.813239 0.402592 0.113 Uiso 0.452(17) 1 calc R U P B 1
C6_3 C 0.7434(16) 0.725(2) 0.3541(8) 0.094(4) Uani 0.452(17) 1 d D U P B 1
H6A_3 H 0.728096 0.761029 0.337169 0.113 Uiso 0.452(17) 1 calc R U P B 1
H6B_3 H 0.691832 0.683890 0.369727 0.113 Uiso 0.452(17) 1 calc R U P B 1
C7_3 C 0.7734(19) 0.6746(19) 0.3261(5) 0.094(4) Uani 0.452(17) 1 d D U P B 1
H7A_3 H 0.823753 0.716021 0.309829 0.113 Uiso 0.452(17) 1 calc R U P B 1
H7B_3 H 0.726553 0.638241 0.306825 0.113 Uiso 0.452(17) 1 calc R U P B 1
C8_3 C 0.798(2) 0.6166(15) 0.3515(7) 0.094(4) Uani 0.452(17) 1 d D U P B 1
H8A_3 H 0.747459 0.573684 0.367107 0.113 Uiso 0.452(17) 1 calc R U P B 1
H8B_3 H 0.816653 0.585366 0.332966 0.113 Uiso 0.452(17) 1 calc R U P B 1
C9_3 C 0.8724(16) 0.6742(16) 0.3813(7) 0.095(3) Uani 0.452(17) 1 d D U P B 1
H9A_3 H 0.887068 0.637731 0.398333 0.114 Uiso 0.452(17) 1 calc R U P B 1
H9B_3 H 0.924246 0.714410 0.365548 0.114 Uiso 0.452(17) 1 calc R U P B 1
C10_3 C 0.9932(7) 0.8641(7) 0.5419(3) 0.099(2) Uani 0.452(17) 1 d D U P B 1
H10_3 H 0.942847 0.816635 0.556540 0.119 Uiso 0.452(17) 1 calc R U P B 1
C11_3 C 0.9962(12) 0.9509(10) 0.5503(4) 0.100(2) Uani 0.452(17) 1 d D . P B 1
H11A_3 H 0.943787 0.948939 0.539395 0.119 Uiso 0.452(17) 1 calc R U P B 1
H11B_3 H 1.047002 0.998702 0.536846 0.119 Uiso 0.452(17) 1 calc R U P B 1
C12_3 C 1.0016(11) 0.9653(11) 0.5974(4) 0.100(2) Uani 0.452(17) 1 d D . P B 1
H12A_3 H 1.001448 1.019109 0.603884 0.119 Uiso 0.452(17) 1 calc R U P B 1
H12B_3 H 0.951447 0.916831 0.610935 0.119 Uiso 0.452(17) 1 calc R U P B 1
C13_3 C 1.0866(9) 0.9713(9) 0.6129(4) 0.100(3) Uani 0.452(17) 1 d D U P B 1
H13A_3 H 1.136471 1.018267 0.598499 0.120 Uiso 0.452(17) 1 calc R U P B 1
H13B_3 H 1.093500 0.984015 0.642510 0.120 Uiso 0.452(17) 1 calc R U P B 1
C14_3 C 1.0827(12) 0.8839(11) 0.6046(4) 0.100(3) Uani 0.452(17) 1 d D U P B 1
H14A_3 H 1.134766 0.885336 0.615727 0.120 Uiso 0.452(17) 1 calc R U P B 1
H14B_3 H 1.031573 0.836446 0.618067 0.120 Uiso 0.452(17) 1 calc R U P B 1
C15_3 C 1.0776(9) 0.8691(11) 0.5576(4) 0.099(2) Uani 0.452(17) 1 d D . P B 1
H15A_3 H 1.128111 0.917202 0.544059 0.119 Uiso 0.452(17) 1 calc R U P B 1
H15B_3 H 1.077144 0.814955 0.551283 0.119 Uiso 0.452(17) 1 calc R U P B 1
N1_2 N 0.9032(7) 0.5212(10) 0.5816(2) 0.096(3) Uani 1 1 d D . . C 3
N2_2 N 0.8271(6) 0.4766(8) 0.6399(2) 0.080(3) Uani 1 1 d D . . C 3
C1_2 C 0.8334(10) 0.5187(14) 0.6026(3) 0.078(4) Uani 1 1 d D . . C 3
C2_2 C 0.9373(11) 0.4793(15) 0.6053(4) 0.087(5) Uani 1 1 d D . . C 3
H2_2 H 0.984308 0.471811 0.597977 0.105 Uiso 1 1 calc R U . C 3
C3_2 C 0.8900(11) 0.4513(14) 0.6409(4) 0.085(4) Uani 1 1 d D . . C 3
H3_2 H 0.898291 0.420440 0.662300 0.102 Uiso 1 1 calc R U . C 3
C4_2 C 0.7692(7) 0.4763(6) 0.6739(2) 0.080(3) Uani 1 1 d D . . C 3
H4_2 H 0.715809 0.470794 0.661387 0.096 Uiso 1 1 calc R U . C 3
C5_2 C 0.7436(10) 0.3968(6) 0.7017(3) 0.091(4) Uani 1 1 d D . . C 3
H5A_2 H 0.795899 0.400129 0.713640 0.109 Uiso 1 1 calc R U . C 3
H5B_2 H 0.713435 0.343349 0.685413 0.109 Uiso 1 1 calc R U . C 3
C6_2 C 0.6835(9) 0.3951(5) 0.7366(3) 0.091(5) Uani 1 1 d D . . C 3
H6A_2 H 0.629537 0.388108 0.724789 0.109 Uiso 1 1 calc R U . C 3
H6B_2 H 0.668591 0.345930 0.755037 0.109 Uiso 1 1 calc R U . C 3
C7_2 C 0.7308(12) 0.4811(5) 0.7610(2) 0.111(6) Uani 1 1 d D . . C 3
H7A_2 H 0.783403 0.486438 0.773581 0.134 Uiso 1 1 calc R U . C 3
H7B_2 H 0.692906 0.480088 0.783231 0.134 Uiso 1 1 calc R U . C 3
C8_2 C 0.7559(11) 0.5606(6) 0.7331(3) 0.111(6) Uani 1 1 d D . . C 3
H8A_2 H 0.703417 0.557023 0.721278 0.133 Uiso 1 1 calc R U . C 3
H8B_2 H 0.786051 0.614115 0.749363 0.133 Uiso 1 1 calc R U . C 3
C9_2 C 0.8157(10) 0.5623(5) 0.6982(3) 0.098(5) Uani 1 1 d D . . C 3
H9A_2 H 0.830160 0.611249 0.679680 0.118 Uiso 1 1 calc R U . C 3
H9B_2 H 0.869963 0.569871 0.709943 0.118 Uiso 1 1 calc R U . C 3
C10_2 C 0.9268(7) 0.5585(9) 0.5389(3) 0.092(3) Uani 1 1 d D . . C 3
H10_2 H 0.907148 0.601325 0.534990 0.111 Uiso 1 1 calc R U . C 3
C11_2 C 0.8825(11) 0.4858(10) 0.5065(3) 0.108(5) Uani 1 1 d D . . C 3
H11A_2 H 0.819304 0.454649 0.510469 0.129 Uiso 1 1 calc R U . C 3
H11B_2 H 0.903102 0.444168 0.509192 0.129 Uiso 1 1 calc R U . C 3
C12_2 C 0.9054(11) 0.5283(14) 0.4634(3) 0.102(4) Uani 1 1 d D U . C 3
H12A_2 H 0.885793 0.570816 0.460896 0.122 Uiso 1 1 calc R U . C 3
H12B_2 H 0.876506 0.483962 0.442007 0.122 Uiso 1 1 calc R U . C 3
C13_2 C 1.0049(11) 0.5738(13) 0.4580(4) 0.114(5) Uani 1 1 d D . . C 3
H13A_2 H 1.024635 0.531573 0.461592 0.137 Uiso 1 1 calc R U . C 3
H13B_2 H 1.021027 0.598370 0.430190 0.137 Uiso 1 1 calc R U . C 3
C14_2 C 1.0485(11) 0.6467(11) 0.4904(4) 0.105(5) Uani 1 1 d D . . C 3
H14A_2 H 1.111670 0.678606 0.486375 0.125 Uiso 1 1 calc R U . C 3
H14B_2 H 1.027098 0.687735 0.487630 0.125 Uiso 1 1 calc R U . C 3
C15_2 C 1.0262(7) 0.6046(13) 0.5336(4) 0.106(5) Uani 1 1 d D . . C 3
H15A_2 H 1.046359 0.562491 0.536129 0.127 Uiso 1 1 calc R U . C 3
H15B_2 H 1.054858 0.649142 0.554886 0.127 Uiso 1 1 calc R U . C 3
N1_4 N 0.9249(6) 0.7793(10) 0.4373(2) 0.095(2) Uani 0.548(17) 1 d D U P B 2
N2_4 N 0.9872(6) 0.8317(9) 0.4982(2) 0.095(2) Uani 0.548(17) 1 d D U P B 2
C1_4 C 0.9075(6) 0.7766(10) 0.4794(2) 0.094(3) Uani 0.548(17) 1 d D U P B 2
C2_4 C 1.0137(7) 0.8351(14) 0.4306(3) 0.095(3) Uani 0.548(17) 1 d D U P B 2
H2_4 H 1.042057 0.848127 0.404923 0.114 Uiso 0.548(17) 1 calc R U P B 2
C3_4 C 1.0520(6) 0.8672(14) 0.4680(3) 0.095(3) Uani 0.548(17) 1 d D U P B 2
H3_4 H 1.111342 0.906303 0.472555 0.115 Uiso 0.548(17) 1 calc R U P B 2
C4_4 C 0.9913(9) 0.8574(10) 0.5427(3) 0.099(2) Uani 0.548(17) 1 d D U P B 2
H4_4 H 0.933846 0.848812 0.550929 0.119 Uiso 0.548(17) 1 calc R U P B 2
C5_4 C 1.011(2) 0.7973(12) 0.5692(4) 0.099(2) Uani 0.548(17) 1 d D U P B 2
H5A_4 H 1.066788 0.803050 0.560599 0.119 Uiso 0.548(17) 1 calc R U P B 2
H5B_4 H 0.965633 0.736694 0.565226 0.119 Uiso 0.548(17) 1 calc R U P B 2
C6_4 C 1.016(2) 0.8224(15) 0.6151(4) 0.100(3) Uani 0.548(17) 1 d D . P B 2
H6A_4 H 0.959142 0.812896 0.624189 0.120 Uiso 0.548(17) 1 calc R U P B 2
H6B_4 H 1.030904 0.786013 0.631914 0.120 Uiso 0.548(17) 1 calc R U P B 2
C7_4 C 1.0854(18) 0.9190(16) 0.6204(5) 0.100(2) Uani 0.548(17) 1 d D U P B 2
H7A_4 H 1.142216 0.927410 0.612231 0.119 Uiso 0.548(17) 1 calc R U P B 2
H7B_4 H 1.088750 0.935020 0.649554 0.119 Uiso 0.548(17) 1 calc R U P B 2
C8_4 C 1.065(2) 0.9789(13) 0.5943(6) 0.100(3) Uani 0.548(17) 1 d D U P B 2
H8A_4 H 1.008836 0.972574 0.602972 0.120 Uiso 0.548(17) 1 calc R U P B 2
H8B_4 H 1.109828 1.039675 0.598263 0.120 Uiso 0.548(17) 1 calc R U P B 2
C9_4 C 1.0600(17) 0.9540(9) 0.5484(5) 0.100(2) Uani 0.548(17) 1 d D . P B 2
H9A_4 H 1.044505 0.990180 0.531652 0.119 Uiso 0.548(17) 1 calc R U P B 2
H9B_4 H 1.116936 0.964197 0.539237 0.119 Uiso 0.548(17) 1 calc R U P B 2
C10_4 C 0.8555(8) 0.7194(9) 0.4077(3) 0.094(3) Uani 0.548(17) 1 d D U P B 2
H10_4 H 0.801882 0.680417 0.423250 0.112 Uiso 0.548(17) 1 calc R U P B 2
C11_4 C 0.8859(15) 0.6642(14) 0.3840(6) 0.095(3) Uani 0.548(17) 1 d D U P B 2
H11A_4 H 0.900426 0.631028 0.403390 0.114 Uiso 0.548(17) 1 calc R U P B 2
H11B_4 H 0.937823 0.701876 0.367696 0.114 Uiso 0.548(17) 1 calc R U P B 2
C12_4 C 0.8113(18) 0.6017(12) 0.3553(6) 0.094(4) Uani 0.548(17) 1 d D U P B 2
H12A_4 H 0.759071 0.564732 0.371598 0.113 Uiso 0.548(17) 1 calc R U P B 2
H12B_4 H 0.827958 0.564140 0.340483 0.113 Uiso 0.548(17) 1 calc R U P B 2
C13_4 C 0.7930(15) 0.6567(15) 0.3245(3) 0.094(4) Uani 0.548(17) 1 d D U P B 2
H13A_4 H 0.845962 0.695256 0.309073 0.113 Uiso 0.548(17) 1 calc R U P B 2
H13B_4 H 0.748192 0.618580 0.304803 0.113 Uiso 0.548(17) 1 calc R U P B 2
C14_4 C 0.7618(15) 0.7110(18) 0.3486(6) 0.094(4) Uani 0.548(17) 1 d D U P B 2
H14A_4 H 0.746466 0.743785 0.329317 0.113 Uiso 0.548(17) 1 calc R U P B 2
H14B_4 H 0.710243 0.672740 0.364931 0.113 Uiso 0.548(17) 1 calc R U P B 2
C15_4 C 0.8362(16) 0.7740(13) 0.3771(6) 0.094(3) Uani 0.548(17) 1 d D U P B 2
H15A_4 H 0.888257 0.811451 0.360795 0.113 Uiso 0.548(17) 1 calc R U P B 2
H15B_4 H 0.819134 0.811035 0.392101 0.113 Uiso 0.548(17) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au2 3.1952(12) . ?
Au1 Au3 3.0831(13) . ?
Au1 S1 2.305(6) . ?
Au1 C1_2 1.994(9) . ?
Au2 S1 2.298(6) . ?
Au2 C1_1 2.023(6) . ?
Au3 Au3 2.9606(19) 4_556 ?
Au3 S1 2.319(6) . ?
Au3 C1_3 2.049(7) . ?
Au3 C1_4 2.049(7) . ?
N1_1 C1_1 1.381(4) . ?
N1_1 C2_1 1.384(3) . ?
N1_1 C10_1 1.489(7) . ?
N2_1 C1_1 1.380(4) . ?
N2_1 C3_1 1.384(3) . ?
N2_1 C4_1 1.489(7) . ?
C2_1 H2_1 0.9300 . ?
C2_1 C3_1 1.354(3) . ?
C3_1 H3_1 0.9300 . ?
C4_1 H4_1 0.9800 . ?
C4_1 C5_1 1.525(2) . ?
C4_1 C9_1 1.525(2) . ?
C5_1 H5A_1 0.9700 . ?
C5_1 H5B_1 0.9700 . ?
C5_1 C6_1 1.527(4) . ?
C6_1 H6A_1 0.9700 . ?
C6_1 H6B_1 0.9700 . ?
C6_1 C7_1 1.527(3) . ?
C7_1 H7A_1 0.9700 . ?
C7_1 H7B_1 0.9700 . ?
C7_1 C8_1 1.527(3) . ?
C8_1 H8A_1 0.9700 . ?
C8_1 H8B_1 0.9700 . ?
C8_1 C9_1 1.526(4) . ?
C9_1 H9A_1 0.9700 . ?
C9_1 H9B_1 0.9700 . ?
C10_1 H10_1 0.9800 . ?
C10_1 C11_1 1.525(2) . ?
C10_1 C15_1 1.525(2) . ?
C11_1 H11A_1 0.9700 . ?
C11_1 H11B_1 0.9700 . ?
C11_1 C12_1 1.526(4) . ?
C12_1 H12A_1 0.9700 . ?
C12_1 H12B_1 0.9700 . ?
C12_1 C13_1 1.527(4) . ?
C13_1 H13A_1 0.9700 . ?
C13_1 H13B_1 0.9700 . ?
C13_1 C14_1 1.527(4) . ?
C14_1 H14A_1 0.9700 . ?
C14_1 H14B_1 0.9700 . ?
C14_1 C15_1 1.526(4) . ?
C15_1 H15A_1 0.9700 . ?
C15_1 H15B_1 0.9700 . ?
N1_3 C1_3 1.381(4) . ?
N1_3 C2_3 1.384(4) . ?
N1_3 C10_3 1.490(7) . ?
N2_3 C1_3 1.381(4) . ?
N2_3 C3_3 1.384(4) . ?
N2_3 C4_3 1.490(7) . ?
C2_3 H2_3 0.9300 . ?
C2_3 C3_3 1.353(4) . ?
C3_3 H3_3 0.9300 . ?
C4_3 H4_3 0.9800 . ?
C4_3 C5_3 1.525(3) . ?
C4_3 C9_3 1.525(3) . ?
C5_3 H5A_3 0.9700 . ?
C5_3 H5B_3 0.9700 . ?
C5_3 C6_3 1.527(4) . ?
C6_3 H6A_3 0.9700 . ?
C6_3 H6B_3 0.9700 . ?
C6_3 C7_3 1.527(3) . ?
C7_3 H7A_3 0.9700 . ?
C7_3 H7B_3 0.9700 . ?
C7_3 C8_3 1.527(3) . ?
C8_3 H8A_3 0.9700 . ?
C8_3 H8B_3 0.9700 . ?
C8_3 C9_3 1.526(4) . ?
C9_3 H9A_3 0.9700 . ?
C9_3 H9B_3 0.9700 . ?
C10_3 H10_3 0.9800 . ?
C10_3 C11_3 1.525(4) . ?
C10_3 C15_3 1.525(4) . ?
C11_3 H11A_3 0.9700 . ?
C11_3 H11B_3 0.9700 . ?
C11_3 C12_3 1.526(4) . ?
C12_3 H12A_3 0.9700 . ?
C12_3 H12B_3 0.9700 . ?
C12_3 C13_3 1.527(4) . ?
C13_3 H13A_3 0.9700 . ?
C13_3 H13B_3 0.9700 . ?
C13_3 C14_3 1.527(4) . ?
C14_3 H14A_3 0.9700 . ?
C14_3 H14B_3 0.9700 . ?
C14_3 C15_3 1.526(4) . ?
C15_3 H15A_3 0.9700 . ?
C15_3 H15B_3 0.9700 . ?
N1_2 C1_2 1.381(4) . ?
N1_2 C2_2 1.384(4) . ?
N1_2 C10_2 1.488(7) . ?
N2_2 C1_2 1.382(4) . ?
N2_2 C3_2 1.384(4) . ?
N2_2 C4_2 1.489(7) . ?
C2_2 H2_2 0.9300 . ?
C2_2 C3_2 1.354(3) . ?
C3_2 H3_2 0.9300 . ?
C4_2 H4_2 0.9800 . ?
C4_2 C5_2 1.525(3) . ?
C4_2 C9_2 1.525(3) . ?
C5_2 H5A_2 0.9700 . ?
C5_2 H5B_2 0.9700 . ?
C5_2 C6_2 1.528(4) . ?
C6_2 H6A_2 0.9700 . ?
C6_2 H6B_2 0.9700 . ?
C6_2 C7_2 1.527(3) . ?
C7_2 H7A_2 0.9700 . ?
C7_2 H7B_2 0.9700 . ?
C7_2 C8_2 1.527(3) . ?
C8_2 H8A_2 0.9700 . ?
C8_2 H8B_2 0.9700 . ?
C8_2 C9_2 1.526(4) . ?
C9_2 H9A_2 0.9700 . ?
C9_2 H9B_2 0.9700 . ?
C10_2 H10_2 0.9800 . ?
C10_2 C11_2 1.525(4) . ?
C10_2 C15_2 1.525(4) . ?
C11_2 H11A_2 0.9700 . ?
C11_2 H11B_2 0.9700 . ?
C11_2 C12_2 1.527(4) . ?
C12_2 H12A_2 0.9700 . ?
C12_2 H12B_2 0.9700 . ?
C12_2 C13_2 1.527(4) . ?
C13_2 H13A_2 0.9700 . ?
C13_2 H13B_2 0.9700 . ?
C13_2 C14_2 1.527(4) . ?
C14_2 H14A_2 0.9700 . ?
C14_2 H14B_2 0.9700 . ?
C14_2 C15_2 1.527(4) . ?
C15_2 H15A_2 0.9700 . ?
C15_2 H15B_2 0.9700 . ?
N1_4 C1_4 1.380(4) . ?
N1_4 C2_4 1.384(4) . ?
N1_4 C10_4 1.490(7) . ?
N2_4 C1_4 1.381(4) . ?
N2_4 C3_4 1.384(4) . ?
N2_4 C4_4 1.490(7) . ?
C2_4 H2_4 0.9300 . ?
C2_4 C3_4 1.353(4) . ?
C3_4 H3_4 0.9300 . ?
C4_4 H4_4 0.9800 . ?
C4_4 C5_4 1.525(3) . ?
C4_4 C9_4 1.525(3) . ?
C5_4 H5A_4 0.9700 . ?
C5_4 H5B_4 0.9700 . ?
C5_4 C6_4 1.527(4) . ?
C6_4 H6A_4 0.9700 . ?
C6_4 H6B_4 0.9700 . ?
C6_4 C7_4 1.527(3) . ?
C7_4 H7A_4 0.9700 . ?
C7_4 H7B_4 0.9700 . ?
C7_4 C8_4 1.527(3) . ?
C8_4 H8A_4 0.9700 . ?
C8_4 H8B_4 0.9700 . ?
C8_4 C9_4 1.526(4) . ?
C9_4 H9A_4 0.9700 . ?
C9_4 H9B_4 0.9700 . ?
C10_4 H10_4 0.9800 . ?
C10_4 C11_4 1.525(4) . ?
C10_4 C15_4 1.525(4) . ?
C11_4 H11A_4 0.9700 . ?
C11_4 H11B_4 0.9700 . ?
C11_4 C12_4 1.526(4) . ?
C12_4 H12A_4 0.9700 . ?
C12_4 H12B_4 0.9700 . ?
C12_4 C13_4 1.527(4) . ?
C13_4 H13A_4 0.9700 . ?
C13_4 H13B_4 0.9700 . ?
C13_4 C14_4 1.527(4) . ?
C14_4 H14A_4 0.9700 . ?
C14_4 H14B_4 0.9700 . ?
C14_4 C15_4 1.526(4) . ?
C15_4 H15A_4 0.9700 . ?
C15_4 H15B_4 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
Au3 Au1 Au2 65.67(3) . . ?
S1 Au1 Au2 45.95(14) . . ?
S1 Au1 Au3 48.38(15) . . ?
C1_2 Au1 Au2 130.4(6) . . ?
C1_2 Au1 Au3 128.9(3) . . ?
C1_2 Au1 S1 175.4(4) . . ?
S1 Au2 Au1 46.13(15) . . ?
C1_1 Au2 Au1 128.18(18) . . ?
C1_1 Au2 S1 172.7(2) . . ?
Au3 Au3 Au1 132.82(4) 4_556 . ?
S1 Au3 Au1 47.99(14) . . ?
S1 Au3 Au3 85.58(15) . 4_556 ?
C1_3 Au3 Au1 128.9(6) . . ?
C1_3 Au3 Au3 97.3(6) . 4_556 ?
C1_3 Au3 S1 176.7(5) . . ?
C1_4 Au3 Au1 130.0(5) . . ?
C1_4 Au3 Au3 96.3(5) . 4_556 ?
C1_4 Au3 S1 177.7(4) . . ?
Au1 S1 Au3 83.6(2) . . ?
Au2 S1 Au1 87.9(2) . . ?
Au2 S1 Au3 95.1(2) . . ?
C1_1 N1_1 C2_1 109.2(3) . . ?
C1_1 N1_1 C10_1 121.1(4) . . ?
C2_1 N1_1 C10_1 129.6(4) . . ?
C1_1 N2_1 C3_1 109.2(3) . . ?
C1_1 N2_1 C4_1 121.5(4) . . ?
C3_1 N2_1 C4_1 129.3(4) . . ?
N1_1 C1_1 Au2 123.5(3) . . ?
N2_1 C1_1 Au2 130.5(3) . . ?
N2_1 C1_1 N1_1 105.9(4) . . ?
N1_1 C2_1 H2_1 126.1 . . ?
C3_1 C2_1 N1_1 107.88(16) . . ?
C3_1 C2_1 H2_1 126.1 . . ?
N2_1 C3_1 H3_1 126.1 . . ?
C2_1 C3_1 N2_1 107.88(16) . . ?
C2_1 C3_1 H3_1 126.1 . . ?
N2_1 C4_1 H4_1 108.8 . . ?
N2_1 C4_1 C5_1 108.3(6) . . ?
N2_1 C4_1 C9_1 109.9(6) . . ?
C5_1 C4_1 H4_1 108.8 . . ?
C9_1 C4_1 H4_1 108.8 . . ?
C9_1 C4_1 C5_1 112.2(6) . . ?
C4_1 C5_1 H5A_1 109.7 . . ?
C4_1 C5_1 H5B_1 109.7 . . ?
C4_1 C5_1 C6_1 109.7(5) . . ?
H5A_1 C5_1 H5B_1 108.2 . . ?
C6_1 C5_1 H5A_1 109.7 . . ?
C6_1 C5_1 H5B_1 109.7 . . ?
C5_1 C6_1 H6A_1 109.9 . . ?
C5_1 C6_1 H6B_1 109.9 . . ?
C5_1 C6_1 C7_1 109.1(7) . . ?
H6A_1 C6_1 H6B_1 108.3 . . ?
C7_1 C6_1 H6A_1 109.9 . . ?
C7_1 C6_1 H6B_1 109.9 . . ?
C6_1 C7_1 H7A_1 109.3 . . ?
C6_1 C7_1 H7B_1 109.3 . . ?
C6_1 C7_1 C8_1 111.6(7) . . ?
H7A_1 C7_1 H7B_1 108.0 . . ?
C8_1 C7_1 H7A_1 109.3 . . ?
C8_1 C7_1 H7B_1 109.3 . . ?
C7_1 C8_1 H8A_1 109.9 . . ?
C7_1 C8_1 H8B_1 109.9 . . ?
H8A_1 C8_1 H8B_1 108.3 . . ?
C9_1 C8_1 C7_1 109.0(7) . . ?
C9_1 C8_1 H8A_1 109.9 . . ?
C9_1 C8_1 H8B_1 109.9 . . ?
C4_1 C9_1 C8_1 109.6(5) . . ?
C4_1 C9_1 H9A_1 109.8 . . ?
C4_1 C9_1 H9B_1 109.8 . . ?
C8_1 C9_1 H9A_1 109.8 . . ?
C8_1 C9_1 H9B_1 109.8 . . ?
H9A_1 C9_1 H9B_1 108.2 . . ?
N1_1 C10_1 H10_1 109.3 . . ?
N1_1 C10_1 C11_1 110.1(6) . . ?
N1_1 C10_1 C15_1 109.0(5) . . ?
C11_1 C10_1 H10_1 109.3 . . ?
C11_1 C10_1 C15_1 109.9(8) . . ?
C15_1 C10_1 H10_1 109.3 . . ?
C10_1 C11_1 H11A_1 110.1 . . ?
C10_1 C11_1 H11B_1 110.1 . . ?
C10_1 C11_1 C12_1 108.1(7) . . ?
H11A_1 C11_1 H11B_1 108.4 . . ?
C12_1 C11_1 H11A_1 110.1 . . ?
C12_1 C11_1 H11B_1 110.1 . . ?
C11_1 C12_1 H12A_1 110.1 . . ?
C11_1 C12_1 H12B_1 110.1 . . ?
C11_1 C12_1 C13_1 108.1(8) . . ?
H12A_1 C12_1 H12B_1 108.4 . . ?
C13_1 C12_1 H12A_1 110.1 . . ?
C13_1 C12_1 H12B_1 110.1 . . ?
C12_1 C13_1 H13A_1 109.9 . . ?
C12_1 C13_1 H13B_1 109.9 . . ?
H13A_1 C13_1 H13B_1 108.3 . . ?
C14_1 C13_1 C12_1 108.9(10) . . ?
C14_1 C13_1 H13A_1 109.9 . . ?
C14_1 C13_1 H13B_1 109.9 . . ?
C13_1 C14_1 H14A_1 110.1 . . ?
C13_1 C14_1 H14B_1 110.1 . . ?
H14A_1 C14_1 H14B_1 108.4 . . ?
C15_1 C14_1 C13_1 108.1(8) . . ?
C15_1 C14_1 H14A_1 110.1 . . ?
C15_1 C14_1 H14B_1 110.1 . . ?
C10_1 C15_1 C14_1 108.0(7) . . ?
C10_1 C15_1 H15A_1 110.1 . . ?
C10_1 C15_1 H15B_1 110.1 . . ?
C14_1 C15_1 H15A_1 110.1 . . ?
C14_1 C15_1 H15B_1 110.1 . . ?
H15A_1 C15_1 H15B_1 108.4 . . ?
C1_3 N1_3 C2_3 109.2(4) . . ?
C1_3 N1_3 C10_3 120.9(4) . . ?
C2_3 N1_3 C10_3 129.3(4) . . ?
C1_3 N2_3 C3_3 109.2(4) . . ?
C1_3 N2_3 C4_3 121.2(4) . . ?
C3_3 N2_3 C4_3 129.3(4) . . ?
N1_3 C1_3 Au3 123.9(5) . . ?
N2_3 C1_3 Au3 127.8(6) . . ?
N2_3 C1_3 N1_3 105.8(4) . . ?
N1_3 C2_3 H2_3 126.1 . . ?
C3_3 C2_3 N1_3 107.9(3) . . ?
C3_3 C2_3 H2_3 126.1 . . ?
N2_3 C3_3 H3_3 126.1 . . ?
C2_3 C3_3 N2_3 107.9(3) . . ?
C2_3 C3_3 H3_3 126.1 . . ?
N2_3 C4_3 H4_3 108.9 . . ?
N2_3 C4_3 C5_3 108.2(6) . . ?
N2_3 C4_3 C9_3 109.9(6) . . ?
C5_3 C4_3 H4_3 108.9 . . ?
C9_3 C4_3 H4_3 108.9 . . ?
C9_3 C4_3 C5_3 112.1(7) . . ?
C4_3 C5_3 H5A_3 109.7 . . ?
C4_3 C5_3 H5B_3 109.7 . . ?
C4_3 C5_3 C6_3 109.7(6) . . ?
H5A_3 C5_3 H5B_3 108.2 . . ?
C6_3 C5_3 H5A_3 109.7 . . ?
C6_3 C5_3 H5B_3 109.7 . . ?
C5_3 C6_3 H6A_3 109.9 . . ?
C5_3 C6_3 H6B_3 109.9 . . ?
C5_3 C6_3 C7_3 109.1(7) . . ?
H6A_3 C6_3 H6B_3 108.3 . . ?
C7_3 C6_3 H6A_3 109.9 . . ?
C7_3 C6_3 H6B_3 109.9 . . ?
C6_3 C7_3 H7A_3 109.3 . . ?
C6_3 C7_3 H7B_3 109.3 . . ?
C6_3 C7_3 C8_3 111.6(7) . . ?
H7A_3 C7_3 H7B_3 108.0 . . ?
C8_3 C7_3 H7A_3 109.3 . . ?
C8_3 C7_3 H7B_3 109.3 . . ?
C7_3 C8_3 H8A_3 109.9 . . ?
C7_3 C8_3 H8B_3 109.9 . . ?
H8A_3 C8_3 H8B_3 108.3 . . ?
C9_3 C8_3 C7_3 109.1(7) . . ?
C9_3 C8_3 H8A_3 109.9 . . ?
C9_3 C8_3 H8B_3 109.9 . . ?
C4_3 C9_3 C8_3 109.6(6) . . ?
C4_3 C9_3 H9A_3 109.7 . . ?
C4_3 C9_3 H9B_3 109.7 . . ?
C8_3 C9_3 H9A_3 109.7 . . ?
C8_3 C9_3 H9B_3 109.7 . . ?
H9A_3 C9_3 H9B_3 108.2 . . ?
N1_3 C10_3 H10_3 109.3 . . ?
N1_3 C10_3 C11_3 110.1(6) . . ?
N1_3 C10_3 C15_3 109.0(6) . . ?
C11_3 C10_3 H10_3 109.3 . . ?
C15_3 C10_3 H10_3 109.3 . . ?
C15_3 C10_3 C11_3 109.7(8) . . ?
C10_3 C11_3 H11A_3 110.1 . . ?
C10_3 C11_3 H11B_3 110.1 . . ?
C10_3 C11_3 C12_3 108.0(7) . . ?
H11A_3 C11_3 H11B_3 108.4 . . ?
C12_3 C11_3 H11A_3 110.1 . . ?
C12_3 C11_3 H11B_3 110.1 . . ?
C11_3 C12_3 H12A_3 110.1 . . ?
C11_3 C12_3 H12B_3 110.1 . . ?
H12A_3 C12_3 H12B_3 108.4 . . ?
C13_3 C12_3 C11_3 108.2(7) . . ?
C13_3 C12_3 H12A_3 110.1 . . ?
C13_3 C12_3 H12B_3 110.1 . . ?
C12_3 C13_3 H13A_3 109.9 . . ?
C12_3 C13_3 H13B_3 109.9 . . ?
H13A_3 C13_3 H13B_3 108.3 . . ?
C14_3 C13_3 C12_3 108.9(10) . . ?
C14_3 C13_3 H13A_3 109.9 . . ?
C14_3 C13_3 H13B_3 109.9 . . ?
C13_3 C14_3 H14A_3 110.1 . . ?
C13_3 C14_3 H14B_3 110.1 . . ?
H14A_3 C14_3 H14B_3 108.4 . . ?
C15_3 C14_3 C13_3 108.2(7) . . ?
C15_3 C14_3 H14A_3 110.1 . . ?
C15_3 C14_3 H14B_3 110.1 . . ?
C10_3 C15_3 C14_3 108.0(7) . . ?
C10_3 C15_3 H15A_3 110.1 . . ?
C10_3 C15_3 H15B_3 110.1 . . ?
C14_3 C15_3 H15A_3 110.1 . . ?
C14_3 C15_3 H15B_3 110.1 . . ?
H15A_3 C15_3 H15B_3 108.4 . . ?
C1_2 N1_2 C2_2 109.3(4) . . ?
C1_2 N1_2 C10_2 120.7(5) . . ?
C2_2 N1_2 C10_2 129.9(5) . . ?
C1_2 N2_2 C3_2 109.2(3) . . ?
C1_2 N2_2 C4_2 120.6(5) . . ?
C3_2 N2_2 C4_2 129.5(5) . . ?
N1_2 C1_2 Au1 126.7(4) . . ?
N1_2 C1_2 N2_2 105.8(4) . . ?
N2_2 C1_2 Au1 127.5(4) . . ?
N1_2 C2_2 H2_2 126.1 . . ?
C3_2 C2_2 N1_2 107.8(3) . . ?
C3_2 C2_2 H2_2 126.1 . . ?
N2_2 C3_2 H3_2 126.1 . . ?
C2_2 C3_2 N2_2 107.9(3) . . ?
C2_2 C3_2 H3_2 126.1 . . ?
N2_2 C4_2 H4_2 108.7 . . ?
N2_2 C4_2 C5_2 108.7(6) . . ?
N2_2 C4_2 C9_2 110.1(6) . . ?
C5_2 C4_2 H4_2 108.7 . . ?
C9_2 C4_2 H4_2 108.7 . . ?
C9_2 C4_2 C5_2 112.0(6) . . ?
C4_2 C5_2 H5A_2 109.8 . . ?
C4_2 C5_2 H5B_2 109.8 . . ?
C4_2 C5_2 C6_2 109.3(5) . . ?
H5A_2 C5_2 H5B_2 108.3 . . ?
C6_2 C5_2 H5A_2 109.8 . . ?
C6_2 C5_2 H5B_2 109.8 . . ?
C5_2 C6_2 H6A_2 109.9 . . ?
C5_2 C6_2 H6B_2 109.9 . . ?
H6A_2 C6_2 H6B_2 108.3 . . ?
C7_2 C6_2 C5_2 109.1(6) . . ?
C7_2 C6_2 H6A_2 109.9 . . ?
C7_2 C6_2 H6B_2 109.9 . . ?
C6_2 C7_2 H7A_2 109.3 . . ?
C6_2 C7_2 H7B_2 109.3 . . ?
C6_2 C7_2 C8_2 111.7(6) . . ?
H7A_2 C7_2 H7B_2 107.9 . . ?
C8_2 C7_2 H7A_2 109.3 . . ?
C8_2 C7_2 H7B_2 109.3 . . ?
C7_2 C8_2 H8A_2 109.8 . . ?
C7_2 C8_2 H8B_2 109.8 . . ?
H8A_2 C8_2 H8B_2 108.3 . . ?
C9_2 C8_2 C7_2 109.2(6) . . ?
C9_2 C8_2 H8A_2 109.8 . . ?
C9_2 C8_2 H8B_2 109.8 . . ?
C4_2 C9_2 C8_2 109.5(5) . . ?
C4_2 C9_2 H9A_2 109.8 . . ?
C4_2 C9_2 H9B_2 109.8 . . ?
C8_2 C9_2 H9A_2 109.8 . . ?
C8_2 C9_2 H9B_2 109.8 . . ?
H9A_2 C9_2 H9B_2 108.2 . . ?
N1_2 C10_2 H10_2 109.2 . . ?
N1_2 C10_2 C11_2 110.2(7) . . ?
N1_2 C10_2 C15_2 109.2(6) . . ?
C11_2 C10_2 H10_2 109.2 . . ?
C11_2 C10_2 C15_2 109.8(8) . . ?
C15_2 C10_2 H10_2 109.2 . . ?
C10_2 C11_2 H11A_2 110.1 . . ?
C10_2 C11_2 H11B_2 110.1 . . ?
C10_2 C11_2 C12_2 107.9(7) . . ?
H11A_2 C11_2 H11B_2 108.4 . . ?
C12_2 C11_2 H11A_2 110.1 . . ?
C12_2 C11_2 H11B_2 110.1 . . ?
C11_2 C12_2 H12A_2 110.1 . . ?
C11_2 C12_2 H12B_2 110.1 . . ?
C11_2 C12_2 C13_2 108.2(8) . . ?
H12A_2 C12_2 H12B_2 108.4 . . ?
C13_2 C12_2 H12A_2 110.1 . . ?
C13_2 C12_2 H12B_2 110.1 . . ?
C12_2 C13_2 H13A_2 109.9 . . ?
C12_2 C13_2 H13B_2 109.9 . . ?
H13A_2 C13_2 H13B_2 108.3 . . ?
C14_2 C13_2 C12_2 109.0(10) . . ?
C14_2 C13_2 H13A_2 109.9 . . ?
C14_2 C13_2 H13B_2 109.9 . . ?
C13_2 C14_2 H14A_2 110.1 . . ?
C13_2 C14_2 H14B_2 110.1 . . ?
H14A_2 C14_2 H14B_2 108.4 . . ?
C15_2 C14_2 C13_2 108.1(8) . . ?
C15_2 C14_2 H14A_2 110.1 . . ?
C15_2 C14_2 H14B_2 110.1 . . ?
C10_2 C15_2 C14_2 107.9(7) . . ?
C10_2 C15_2 H15A_2 110.1 . . ?
C10_2 C15_2 H15B_2 110.1 . . ?
C14_2 C15_2 H15A_2 110.1 . . ?
C14_2 C15_2 H15B_2 110.1 . . ?
H15A_2 C15_2 H15B_2 108.4 . . ?
C1_4 N1_4 C2_4 109.2(3) . . ?
C1_4 N1_4 C10_4 120.8(5) . . ?
C2_4 N1_4 C10_4 129.5(5) . . ?
C1_4 N2_4 C3_4 109.2(3) . . ?
C1_4 N2_4 C4_4 120.6(5) . . ?
C3_4 N2_4 C4_4 129.1(5) . . ?
N1_4 C1_4 Au3 132.3(5) . . ?
N1_4 C1_4 N2_4 105.8(4) . . ?
N2_4 C1_4 Au3 121.6(5) . . ?
N1_4 C2_4 H2_4 126.1 . . ?
C3_4 C2_4 N1_4 107.9(3) . . ?
C3_4 C2_4 H2_4 126.1 . . ?
N2_4 C3_4 H3_4 126.0 . . ?
C2_4 C3_4 N2_4 107.9(3) . . ?
C2_4 C3_4 H3_4 126.0 . . ?
N2_4 C4_4 H4_4 108.7 . . ?
N2_4 C4_4 C5_4 108.5(7) . . ?
N2_4 C4_4 C9_4 110.1(6) . . ?
C5_4 C4_4 H4_4 108.7 . . ?
C5_4 C4_4 C9_4 112.1(7) . . ?
C9_4 C4_4 H4_4 108.7 . . ?
C4_4 C5_4 H5A_4 109.8 . . ?
C4_4 C5_4 H5B_4 109.8 . . ?
C4_4 C5_4 C6_4 109.5(6) . . ?
H5A_4 C5_4 H5B_4 108.2 . . ?
C6_4 C5_4 H5A_4 109.8 . . ?
C6_4 C5_4 H5B_4 109.8 . . ?
C5_4 C6_4 H6A_4 109.9 . . ?
C5_4 C6_4 H6B_4 109.9 . . ?
H6A_4 C6_4 H6B_4 108.3 . . ?
C7_4 C6_4 C5_4 109.1(7) . . ?
C7_4 C6_4 H6A_4 109.9 . . ?
C7_4 C6_4 H6B_4 109.9 . . ?
C6_4 C7_4 H7A_4 109.3 . . ?
C6_4 C7_4 H7B_4 109.3 . . ?
C6_4 C7_4 C8_4 111.7(7) . . ?
H7A_4 C7_4 H7B_4 107.9 . . ?
C8_4 C7_4 H7A_4 109.3 . . ?
C8_4 C7_4 H7B_4 109.3 . . ?
C7_4 C8_4 H8A_4 109.8 . . ?
C7_4 C8_4 H8B_4 109.8 . . ?
H8A_4 C8_4 H8B_4 108.3 . . ?
C9_4 C8_4 C7_4 109.2(7) . . ?
C9_4 C8_4 H8A_4 109.8 . . ?
C9_4 C8_4 H8B_4 109.8 . . ?
C4_4 C9_4 C8_4 109.5(6) . . ?
C4_4 C9_4 H9A_4 109.8 . . ?
C4_4 C9_4 H9B_4 109.8 . . ?
C8_4 C9_4 H9A_4 109.8 . . ?
C8_4 C9_4 H9B_4 109.8 . . ?
H9A_4 C9_4 H9B_4 108.2 . . ?
N1_4 C10_4 H10_4 109.3 . . ?
N1_4 C10_4 C11_4 110.2(7) . . ?
N1_4 C10_4 C15_4 109.1(6) . . ?
C11_4 C10_4 H10_4 109.3 . . ?
C11_4 C10_4 C15_4 109.8(8) . . ?
C15_4 C10_4 H10_4 109.3 . . ?
C10_4 C11_4 H11A_4 110.1 . . ?
C10_4 C11_4 H11B_4 110.1 . . ?
C10_4 C11_4 C12_4 108.1(7) . . ?
H11A_4 C11_4 H11B_4 108.4 . . ?
C12_4 C11_4 H11A_4 110.1 . . ?
C12_4 C11_4 H11B_4 110.1 . . ?
C11_4 C12_4 H12A_4 110.1 . . ?
C11_4 C12_4 H12B_4 110.1 . . ?
C11_4 C12_4 C13_4 108.2(8) . . ?
H12A_4 C12_4 H12B_4 108.4 . . ?
C13_4 C12_4 H12A_4 110.1 . . ?
C13_4 C12_4 H12B_4 110.1 . . ?
C12_4 C13_4 H13A_4 109.9 . . ?
C12_4 C13_4 H13B_4 109.9 . . ?
H13A_4 C13_4 H13B_4 108.3 . . ?
C14_4 C13_4 C12_4 108.9(10) . . ?
C14_4 C13_4 H13A_4 109.9 . . ?
C14_4 C13_4 H13B_4 109.9 . . ?
C13_4 C14_4 H14A_4 110.1 . . ?
C13_4 C14_4 H14B_4 110.1 . . ?
H14A_4 C14_4 H14B_4 108.4 . . ?
C15_4 C14_4 C13_4 108.2(8) . . ?
C15_4 C14_4 H14A_4 110.1 . . ?
C15_4 C14_4 H14B_4 110.1 . . ?
C10_4 C15_4 C14_4 108.0(7) . . ?
C10_4 C15_4 H15A_4 110.1 . . ?
C10_4 C15_4 H15B_4 110.1 . . ?
C14_4 C15_4 H15A_4 110.1 . . ?
C14_4 C15_4 H15B_4 110.1 . . ?
H15A_4 C15_4 H15B_4 108.4 . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 867 electrons were 
found in a volume of 2246Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C7H7O3S], 1[CHCl3] per Asymmetric Unit 
which account for 882 electrons 
per unit cell.
;
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 0.656 2209.5 867.4 '6 C7H7O3S,6 CHCl3'
2 0.000 0.647 0.667 12.2 0.0 ?
3 0.221 0.484 0.225 10.2 0.0 ?
4 0.263 0.779 0.892 10.2 0.0 ?
5 0.353 0.353 0.000 12.2 0.0 ?
6 0.484 0.221 0.775 10.2 0.0 ?
7 0.516 0.737 0.558 10.2 0.0 ?
8 0.647 1.000 0.333 12.2 0.0 ?
9 0.737 0.516 0.442 10.2 0.0 ?
10 0.779 0.263 0.108 10.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 1.667
_oxdiff_exptl_absorpt_empirical_full_min 0.586
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.84(2)
2 0.16(2)

####################################################################### 
# 
# 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_CS-I-051
_database_code_depnum_ccdc_archive 'CCDC 2099409'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2021-10-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ABSMU01_CS-I-051            
;
PROBLEM: The ratio of given/expected absorption coefficient lies
RESPONSE: PLATON/CHECKCIF has calculated the wrong value for mu.
The Value of mu given = 7.751 is correct.
;
_vrf_DIFMN02_CS-I-051            
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*2.00
RESPONSE: PLATON/CHECKCIF has calculated Test value = 0.000.
The difference density minimum that I get 
from olex2refine is -0.74.
;
_vrf_PLAT973_CS-I-051            
;
PROBLEM: Check Calcd Positive Resid. Density on Au1 16.85 eA-3
RESPONSE: The reported max residual density  is 0.8 eA-3
;
_vrf_PLAT342_CS-I-051            
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02492 Ang.
RESPONSE: This structure has a very large degree of whole molecule 
disorder.
This is a result of the conformational flexibility
of the cyclohexyl groups.  It is this large conformational
space that gives the low precision on the C-C bonds.
;
# end Validation Reply Form

_audit_creation_date             2021-07-26
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_sum            'C90 H144 Au6 N12 S2'
_chemical_formula_moiety         
'2[(S 2-), ((C15 H24 N2)3 Au3 1+)3], 2[CH3C6H4SO3 1-] '
_chemical_formula_weight         2640.159
_chemical_absolute_configuration ad
_chemical_oxdiff_formula         'C291  H453  Au18  N36  O9  S9  '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Au -1.84508 8.87037 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.0657997131
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           ' P 31 2"'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z+1/3
3 -x+y,-x,z+2/3
4 x-y,-y,-z+2/3
5 -x,-x+y,-z+1/3
6 y,x,-z

_symmetry_Int_Tables_number      152
_cell_length_a                   17.5658(5)
_cell_length_b                   17.5658(5)
_cell_length_c                   32.0726(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8570.4(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    25520
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9960
_cell_measurement_theta_min      1.3500
_exptl_absorpt_coefficient_mu    7.751
_exptl_absorpt_correction_T_max  0.21206
_exptl_absorpt_correction_T_min  0.19514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017) Spherical absorption correction using equivalent radius and absorption coefficient. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       prism
_exptl_crystal_F_000             3798.648
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and hexane by vapor diffusion'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            51980
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9991
_diffrn_reflns_theta_full        25.3330
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.48
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.495
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_details      
'List of Runs (angles in degrees, time in seconds): # Type Start End Width tₑₓₚ ω θ κ φ Frames -------------------------------------------------------------------------- 1 ω -13.56 193.44 0.60 60.01 -- 25.00 73.80 43.85 345 2 ω -2.16 193.44 0.60 60.01 -- 25.00 73.80-142.52 326'
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker D8 diffractometer with APEX2 detector'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0443227000
_diffrn_orient_matrix_UB_12      0.0257609000
_diffrn_orient_matrix_UB_13      -0.0065701000
_diffrn_orient_matrix_UB_21      -0.0043682000
_diffrn_orient_matrix_UB_22      0.0380153000
_diffrn_orient_matrix_UB_23      -0.0000034000
_diffrn_orient_matrix_UB_31      0.0138020000
_diffrn_orient_matrix_UB_32      0.0080284000
_diffrn_orient_matrix_UB_33      0.0211173000
_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_current           35
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           45
_reflns_Friedel_coverage         0.999
_reflns_limit_h_max              18
_reflns_limit_h_min              -17
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              38
_reflns_limit_l_min              -38
_reflns_number_gt                7977
_reflns_number_total             10427
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.7866
_refine_diff_density_min         -0.7391
_refine_diff_density_rms         0.1558
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_d_res_high            0.8305
_refine_ls_d_res_low             13.7447
_refine_ls_goodness_of_fit_ref   1.0288
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    114
_refine_ls_number_parameters     596
_refine_ls_number_reflns         10427
_refine_ls_number_restraints     677
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      0.9951
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+24.7331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1183
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C7_1-C6_1 = C6_1-C5_1 = C9_1-C8_1 = C8_1-C7_1 = C11_1-C10_1 = C12_1-C11_1 =
 C13_1-C12_1 = C14_1-C13_1 = C15_1-C14_1 = C5_3-C4_3 = C6_3-C5_3 = C7_3-C6_3 =
 C8_3-C7_3 = C9_3-C8_3 = C9_3-C4_3
 1.537 with sigma of 0.002
 C12_2-C11_2 = C15_2-C10_2 = C11_2-C10_2
 1.537 with sigma of 0.002
 C12_2-C14_2
 2.5436 with sigma of 0.002
 C14_2-C13_2
 1.515 with sigma of 0.005
 C11_3-C10_3 = C15_3-C10_3
 1.537 with sigma of 0.002
 C14_3-C13_3 = C13_3-C12_3 = C12_3-C11_3
 1.537 with sigma of 0.002
 C15_3-C13_3
 2.5436 with sigma of 0.002
 N2_1-C4_1 \\sim N1_1-C10_1
 with sigma of 0.002
 C8_1-C7_1 \\sim C7_1-C6_1
 with sigma of 0.002
 C15_2-C10_2 \\sim C11_2-C10_2
 with sigma of 0.002
 C12_2-C11_2 \\sim C15_2-C14_2
 with sigma of 0.002
 N1_3-C10_3 \\sim N2_3-C4_3
 with sigma of 0.002
 C14_3-C13_3 \\sim C13_3-C12_3
 with sigma of 0.002
3. Rigid body (RIGU) restrains
 N1_1, N2_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1, C9_1, C10_1,
 C11_1, C12_1, C13_1, C14_1, C15_1
 N1_2, N2_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2, C9_2, C10_2,
 C11_2, C12_2, C13_2, C14_2, C15_2
 N1_3, N2_3, C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3, C8_3, C9_3, C10_3,
 C11_3, C12_3, C13_3, C14_3, C15_3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 C10_1, C11_1, C12_1, C13_1, C14_1, C15_1, N1_1
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.002
 C4_1, C5_1, C6_1, C7_1, C8_1, C9_1
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.002
 N1_2, C10_2
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.002
 C4_2, C9_2, C8_2, C7_2, C6_2, C5_2, N2_2
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.002
 C10_2, C11_2, C12_2, C13_2, C14_2, C15_2
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.002
 N2_3, C4_3
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.002
 C4_3, C5_3, C6_3, C7_3, C8_3, C9_3
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.002
 C10_3, C15_3, C14_3, C13_3, C12_3, C11_3
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.002
 C10_3, C11_3
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.002
4. Same fragment restrains
{N1_2, N2_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2, C9_2, C10_2,
C11_2, C12_2, C13_2, C14_2, C15_2}
{N1_3, N2_3, C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3, C8_3, C9_3, C10_3,
C11_3, C12_3, C13_3, C14_3, C15_3}
as
{N1_1, N2_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1, C9_1, C10_1,
C11_1, C12_1, C13_1, C14_1, C15_1} sigma for 1-2: 0.002 1-3: 0.004
5.a Ternary CH refined with riding coordinates:
 C4(H4), C10(H10), C4(H4), C10(H10), C4(H4), C10(H10)
5.b Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C6(H6a,H6b), C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C11(H11a,
 H11b), C12(H12a,H12b), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b), C5(H5a,
 H5b), C6(H6a,H6b), C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C11(H11a,H11b),
 C12(H12a,H12b), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b), C5(H5a,H5b),
 C6(H6a,H6b), C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C11(H11a,H11b), C12(H12a,
 H12b), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C2(H2), C3(H3), C2(H2), C3(H3)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Au1 Au 0.38598(11) 0.49881(11) 0.51071(4) 0.0828(7) Uani 1.000000 . .
Au3 Au 0.24103(11) 0.43362(11) 0.58307(4) 0.0857(7) Uani 1.000000 . .
Au2 Au 0.20266(11) 0.29551(10) 0.51396(4) 0.0830(7) Uani 1.000000 . .
S1 S 0.3239(6) 0.3815(7) 0.5564(3) 0.097(4) Uani 1.000000 . .
N1_1 N 0.4817(8) 0.6361(8) 0.4428(3) 0.092(3) Uani 1.000000 D U
N2_1 N 0.4472(10) 0.6915(9) 0.4948(4) 0.113(4) Uani 1.000000 D U
C1_1 C 0.4393(10) 0.6145(10) 0.4807(5) 0.089(4) Uani 1.000000 D U
C2_1 C 0.5124(12) 0.7245(11) 0.4337(5) 0.108(5) Uani 1.000000 D U
H2_1 H 0.5437(12) 0.7558(11) 0.4096(5) 0.130(6) Uiso 1.000000 R .
C3_1 C 0.4893(11) 0.7553(11) 0.4651(5) 0.101(4) Uani 1.000000 D U
H3_1 H 0.5000(11) 0.8138(11) 0.4672(5) 0.122(5) Uiso 1.000000 R .
C4_1 C 0.3972(13) 0.6933(12) 0.5333(4) 0.119(4) Uani 1.000000 D U
H4_1 H 0.3647(13) 0.6324(12) 0.5451(4) 0.143(4) Uiso 1.000000 R .
C5_1 C 0.4705(13) 0.7525(14) 0.5648(5) 0.133(4) Uani 1.000000 D U
H5a_1 H 0.5127(13) 0.7314(14) 0.5687(5) 0.160(5) Uiso 1.000000 R .
H5b_1 H 0.5027(13) 0.8142(14) 0.5550(5) 0.160(5) Uiso 1.000000 R .
C6_1 C 0.4204(13) 0.7441(14) 0.6054(5) 0.140(5) Uani 1.000000 D U
H6a_1 H 0.3904(13) 0.6821(14) 0.6147(5) 0.168(6) Uiso 1.000000 R .
H6b_1 H 0.4630(13) 0.7802(14) 0.6272(5) 0.168(6) Uiso 1.000000 R .
C7_1 C 0.3519(11) 0.7736(12) 0.6004(5) 0.135(5) Uani 1.000000 D U
H7a_1 H 0.3200(11) 0.7653(12) 0.6270(5) 0.162(6) Uiso 1.000000 R .
H7b_1 H 0.3813(11) 0.8366(12) 0.5928(5) 0.162(6) Uiso 1.000000 R .
C8_1 C 0.2874(10) 0.7175(12) 0.5659(4) 0.125(4) Uani 1.000000 D U
H8a_1 H 0.2474(10) 0.7403(12) 0.5594(4) 0.150(5) Uiso 1.000000 R .
H8b_1 H 0.2515(10) 0.6560(12) 0.5756(4) 0.150(5) Uiso 1.000000 R .
C9_1 C 0.3385(12) 0.7202(13) 0.5265(4) 0.119(4) Uani 1.000000 D U
H9a_1 H 0.2962(12) 0.6822(13) 0.5049(4) 0.143(5) Uiso 1.000000 R .
H9b_1 H 0.3698(12) 0.7810(13) 0.5156(4) 0.143(5) Uiso 1.000000 R .
C10_1 C 0.4904(7) 0.5698(9) 0.4155(4) 0.096(3) Uani 1.000000 D U
H10_1 H 0.4544(7) 0.5100(9) 0.4279(4) 0.116(3) Uiso 1.000000 R .
C11_1 C 0.5871(7) 0.5926(10) 0.4141(5) 0.106(4) Uani 1.000000 D U
H11a_1 H 0.6241(7) 0.6532(10) 0.4035(5) 0.127(4) Uiso 1.000000 R .
H11b_1 H 0.6072(7) 0.5900(10) 0.4427(5) 0.127(4) Uiso 1.000000 R .
C12_1 C 0.5971(11) 0.5276(11) 0.3858(3) 0.107(4) Uani 1.000000 D U
H12a_1 H 0.6594(11) 0.5428(11) 0.3851(3) 0.128(5) Uiso 1.000000 R .
H12b_1 H 0.5618(11) 0.4673(11) 0.3971(3) 0.128(5) Uiso 1.000000 R .
C13_1 C 0.5660(9) 0.5309(13) 0.3414(4) 0.122(4) Uani 1.000000 D U
H13a_1 H 0.6019(9) 0.5909(13) 0.3299(4) 0.146(5) Uiso 1.000000 R .
H13b_1 H 0.5738(9) 0.4897(13) 0.3232(4) 0.146(5) Uiso 1.000000 R .
C14_1 C 0.4687(9) 0.5057(11) 0.3421(5) 0.120(4) Uani 1.000000 D U
H14a_1 H 0.4491(9) 0.5088(11) 0.3135(5) 0.144(5) Uiso 1.000000 R .
H14b_1 H 0.4324(9) 0.4446(11) 0.3523(5) 0.144(5) Uiso 1.000000 R .
C15_1 C 0.4570(11) 0.5690(10) 0.3709(4) 0.103(4) Uani 1.000000 D U
H15a_1 H 0.3940(11) 0.5514(10) 0.3720(4) 0.123(5) Uiso 1.000000 R .
H15b_1 H 0.4896(11) 0.6291(10) 0.3591(4) 0.123(5) Uiso 1.000000 R .
N1_2 N 0.1722(8) 0.5217(9) 0.6410(3) 0.090(3) Uani 1.000000 D U
N2_2 N 0.0964(8) 0.4804(8) 0.5817(3) 0.089(3) Uani 1.000000 D U
C1_2 C 0.1641(9) 0.4793(10) 0.6031(4) 0.082(4) Uani 1.000000 D U
C2_2 C 0.1105(10) 0.5515(11) 0.6400(5) 0.099(5) Uani 1.000000 D U
H2_2 H 0.1022(10) 0.5840(11) 0.6614(5) 0.118(5) Uiso 1.000000 R .
C3_2 C 0.0670(12) 0.5274(12) 0.6049(5) 0.112(5) Uani 1.000000 D U
H3_2 H 0.0225(12) 0.5400(12) 0.5966(5) 0.134(6) Uiso 1.000000 R .
C4_2 C 0.0755(10) 0.4455(13) 0.5397(4) 0.104(3) Uani 1.000000 D U
H4_2 H 0.0971(10) 0.4029(13) 0.5363(4) 0.125(3) Uiso 1.000000 R .
C5_2 C -0.0215(10) 0.3968(12) 0.5336(5) 0.107(4) Uani 1.000000 D U
H5a_2 H -0.0494(10) 0.3493(12) 0.5545(5) 0.128(4) Uiso 1.000000 R .
H5b_2 H -0.0448(10) 0.4373(12) 0.5374(5) 0.128(4) Uiso 1.000000 R .
C6_2 C -0.0431(11) 0.3579(13) 0.4900(5) 0.113(4) Uani 1.000000 D U
H6a_2 H -0.0242(11) 0.3137(13) 0.4872(5) 0.136(5) Uiso 1.000000 R .
H6b_2 H -0.1076(11) 0.3276(13) 0.4858(5) 0.136(5) Uiso 1.000000 R .
C7_2 C 0.0023(12) 0.4287(14) 0.4562(5) 0.135(5) Uani 1.000000 D U
H7a_2 H -0.0078(12) 0.4013(14) 0.4283(5) 0.162(6) Uiso 1.000000 R .
H7b_2 H -0.0209(12) 0.4697(14) 0.4564(5) 0.162(6) Uiso 1.000000 R .
C8_2 C 0.0948(12) 0.4748(15) 0.4661(5) 0.141(5) Uani 1.000000 D U
H8a_2 H 0.1175(12) 0.4337(15) 0.4628(5) 0.169(6) Uiso 1.000000 R .
H8b_2 H 0.1258(12) 0.5229(15) 0.4457(5) 0.169(6) Uiso 1.000000 R .
C9_2 C 0.1162(12) 0.5120(13) 0.5079(5) 0.126(4) Uani 1.000000 D U
H9a_2 H 0.0964(12) 0.5554(13) 0.5110(5) 0.151(5) Uiso 1.000000 R .
H9b_2 H 0.1808(12) 0.5432(13) 0.5116(5) 0.151(5) Uiso 1.000000 R .
C10_2 C 0.2289(9) 0.5264(7) 0.6731(3) 0.082(3) Uani 1.000000 D U
H10_2 H 0.2834(9) 0.5334(7) 0.6597(3) 0.099(3) Uiso 1.000000 R .
C11_2 C 0.1868(9) 0.4398(8) 0.6978(4) 0.103(4) Uani 1.000000 D U
H11a_2 H 0.1318(9) 0.4306(8) 0.7109(4) 0.124(4) Uiso 1.000000 R .
H11b_2 H 0.1713(9) 0.3905(8) 0.6783(4) 0.124(4) Uiso 1.000000 R .
C12_2 C 0.2482(10) 0.4394(7) 0.7318(4) 0.119(4) Uani 1.000000 D U
H12a_2 H 0.2160(10) 0.3859(7) 0.7491(4) 0.143(5) Uiso 1.000000 R .
H12b_2 H 0.2984(10) 0.4379(7) 0.7186(4) 0.143(5) Uiso 1.000000 R .
C13_2 C 0.2821(13) 0.5198(8) 0.7591(4) 0.118(4) Uani 1.000000 D U
H13a_2 H 0.2332(13) 0.5141(8) 0.7767(4) 0.142(5) Uiso 1.000000 R .
H13b_2 H 0.3278(13) 0.5217(8) 0.7779(4) 0.142(5) Uiso 1.000000 R .
C14_2 C 0.3208(9) 0.6059(7) 0.7354(4) 0.101(4) Uani 1.000000 D U
H14a_2 H 0.3757(9) 0.6171(7) 0.7215(4) 0.121(4) Uiso 1.000000 R .
H14b_2 H 0.3358(9) 0.6544(7) 0.7553(4) 0.121(4) Uiso 1.000000 R .
C15_2 C 0.2568(9) 0.6050(8) 0.7026(3) 0.092(3) Uani 1.000000 D U
H15a_2 H 0.2044(9) 0.6005(8) 0.7165(3) 0.110(4) Uiso 1.000000 R .
H15b_2 H 0.2856(9) 0.6605(8) 0.6864(3) 0.110(4) Uiso 1.000000 R .
N1_3 N 0.0154(10) 0.1624(12) 0.4969(4) 0.135(5) Uani 1.000000 D U
N2_3 N 0.0789(8) 0.2209(8) 0.4387(4) 0.096(3) Uani 1.000000 D U
C1_3 C 0.0948(10) 0.2213(10) 0.4813(5) 0.088(3) Uani 1.000000 D U
C2_3 C -0.0412(13) 0.1269(15) 0.4653(5) 0.136(7) Uani 1.000000 D U
H2_3 H -0.1013(13) 0.0839(15) 0.4690(5) 0.163(8) Uiso 1.000000 R .
C3_3 C -0.0071(12) 0.1561(15) 0.4302(6) 0.142(7) Uani 1.000000 D U
H3_3 H -0.0343(12) 0.1379(15) 0.4037(6) 0.170(9) Uiso 1.000000 R .
C4_3 C 0.1447(9) 0.2763(9) 0.4085(4) 0.109(4) Uani 1.000000 D U
H4_3 H 0.1989(9) 0.3177(9) 0.4243(4) 0.131(4) Uiso 1.000000 R .
C5_3 C 0.1668(11) 0.2167(10) 0.3822(5) 0.124(4) Uani 1.000000 D U
H5a_3 H 0.1849(11) 0.1833(10) 0.4006(5) 0.149(5) Uiso 1.000000 R .
H5b_3 H 0.1145(11) 0.1743(10) 0.3661(5) 0.149(5) Uiso 1.000000 R .
C6_3 C 0.2420(11) 0.2751(12) 0.3523(5) 0.133(5) Uani 1.000000 D U
H6a_3 H 0.2960(11) 0.3125(12) 0.3686(5) 0.159(6) Uiso 1.000000 R .
H6b_3 H 0.2540(11) 0.2376(12) 0.3335(5) 0.159(6) Uiso 1.000000 R .
C7_3 C 0.2184(15) 0.3338(13) 0.3262(5) 0.141(5) Uani 1.000000 D U
H7a_3 H 0.2691(15) 0.3721(13) 0.3082(5) 0.169(6) Uiso 1.000000 R .
H7b_3 H 0.1683(15) 0.2959(13) 0.3078(5) 0.169(6) Uiso 1.000000 R .
C8_3 C 0.1940(12) 0.3916(12) 0.3524(5) 0.139(5) Uani 1.000000 D U
H8a_3 H 0.2454(12) 0.4344(12) 0.3688(5) 0.167(6) Uiso 1.000000 R .
H8b_3 H 0.1756(12) 0.4247(12) 0.3340(5) 0.167(6) Uiso 1.000000 R .
C9_3 C 0.1182(11) 0.3320(11) 0.3818(5) 0.131(5) Uani 1.000000 D U
H9a_3 H 0.0652(11) 0.2930(11) 0.3653(5) 0.157(6) Uiso 1.000000 R .
H9b_3 H 0.1039(11) 0.3685(11) 0.4001(5) 0.157(6) Uiso 1.000000 R .
C10_3 C 0.0111(13) 0.1388(13) 0.5405(4) 0.163(5) Uani 1.000000 D U
H10_3 H 0.0676(13) 0.1419(13) 0.5486(4) 0.196(6) Uiso 1.000000 R .
C11_3 C -0.0659(15) 0.0469(14) 0.5507(6) 0.186(6) Uani 1.000000 D U
H11a_3 H -0.1214(15) 0.0465(14) 0.5450(6) 0.224(7) Uiso 1.000000 R .
H11b_3 H -0.0633(15) 0.0041(14) 0.5315(6) 0.224(7) Uiso 1.000000 R .
C12_3 C -0.0693(19) 0.0148(18) 0.5956(6) 0.202(7) Uani 1.000000 D U
H12a_3 H -0.1171(19) -0.0467(18) 0.5994(6) 0.242(9) Uiso 1.000000 R .
H12b_3 H -0.0126(19) 0.0202(18) 0.6041(6) 0.242(9) Uiso 1.000000 R .
C13_3 C -0.0880(18) 0.0798(13) 0.6192(7) 0.211(7) Uani 1.000000 D U
H13a_3 H -0.1457(18) 0.0705(13) 0.6099(7) 0.253(9) Uiso 1.000000 R .
H13b_3 H -0.0933(18) 0.0649(13) 0.6493(7) 0.253(9) Uiso 1.000000 R .
C14_3 C -0.0203(18) 0.1780(14) 0.6146(7) 0.216(8) Uani 1.000000 D U
H14a_3 H -0.0426(18) 0.2135(14) 0.6283(7) 0.259(9) Uiso 1.000000 R .
H14b_3 H 0.0353(18) 0.1910(14) 0.6285(7) 0.259(9) Uiso 1.000000 R .
C15_3 C -0.0024(16) 0.2034(13) 0.5674(6) 0.192(7) Uani 1.000000 D U
H15a_3 H 0.0505(16) 0.2624(13) 0.5652(6) 0.230(9) Uiso 1.000000 R .
H15b_3 H -0.0526(16) 0.2075(13) 0.5560(6) 0.230(9) Uiso 1.000000 R .

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Au1 -0.00000155(17) -0.0000029(2) -0.00000026(3) -0.0000029(2) -0.00000008(3)
0.000000058(13) -0.0000023(2) -0.00000005(4) -0.000000059(14) -0.000000071(10)
Au3 -0.00000148(18) -0.0000021(2) -0.00000011(3) -0.0000018(2) -0.00000010(3)
-0.000000028(13) 0.0000011(2) 0.00000020(4) 0.000000056(15) 0.000000037(10)
Au2 -0.00000288(17) -0.0000038(2) -0.00000031(3) -0.0000034(2) -0.00000002(3)
-0.000000106(15) -0.00000194(16) 0.00000052(3) -0.000000141(15) 0.000000048(11)
S1 -0.0000040(8) -0.0000019(6) -0.0000000(2) -0.0000015(7) -0.0000006(2)
-0.00000028(12) 0.0000052(13) 0.0000016(4) 0.00000046(17) 0.00000039(10)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Au1 0.000000154(14) 0.000000077(9) -0.000000024(3) 0.000000076(9)
-0.000000016(2) 0.0000000055(8) 0.000000085(11) -0.000000013(2) 0.0000000029(6)
-0.0000000020(4) 0.000000190(17) -0.000000011(3) 0.0000000063(8)
-0.0000000014(4) 0.0000000019(3)
Au3 0.000000168(16) 0.000000076(10) 0.000000010(3) 0.000000077(9)
0.0000000047(19) 0.0000000071(7) 0.000000089(11) 0.000000003(2) 0.0000000054(6)
0.0000000001(4) 0.000000192(19) 0.000000004(3) 0.0000000090(8) 0.0000000011(5)
0.0000000029(3)
Au2 0.000000116(13) 0.000000032(8) 0.000000007(2) 0.000000027(7)
0.0000000043(16) 0.0000000059(8) 0.000000022(8) 0.0000000065(16)
0.0000000017(6) 0.0000000011(5) 0.000000092(13) 0.000000005(3) 0.0000000076(8)
0.0000000003(4) 0.0000000033(4)
S1 -0.00000005(5) -0.00000002(3) 0.000000013(11) 0.00000001(3) 0.000000028(9)
-0.000000000(4) -0.00000019(4) -0.000000011(12) -0.000000013(5) -0.000000000(3)
-0.00000009(7) 0.000000028(19) 0.000000022(7) 0.000000012(4) 0.000000007(3)


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 2.310(8) . ?
Au1 C1_1 2.008(14) . ?
Au3 S1 2.241(13) . ?
Au3 C1_2 1.990(14) . ?
Au2 Au2 2.963(3) 6_556 ?
Au2 S1 2.335(8) . ?
Au2 C1_3 1.979(15) . ?
N1_1 C1_1 1.377(17) . ?
N1_1 C2_1 1.397(18) . ?
N1_1 C10_1 1.524(4) . ?
N2_1 C1_1 1.366(19) . ?
N2_1 C3_1 1.371(18) . ?
N2_1 C4_1 1.524(4) . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.30(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 H4_1 1.0000 . ?
C4_1 C5_1 1.55(3) . ?
C4_1 C9_1 1.35(2) . ?
C5_1 H5a_1 0.9900 . ?
C5_1 H5b_1 0.9900 . ?
C5_1 C6_1 1.5370(19) . ?
C6_1 H6a_1 0.9900 . ?
C6_1 H6b_1 0.9900 . ?
C6_1 C7_1 1.5371(17) . ?
C7_1 H7a_1 0.9900 . ?
C7_1 H7b_1 0.9900 . ?
C7_1 C8_1 1.5369(17) . ?
C8_1 H8a_1 0.9900 . ?
C8_1 H8b_1 0.9900 . ?
C8_1 C9_1 1.5366(19) . ?
C9_1 H9a_1 0.9900 . ?
C9_1 H9b_1 0.9900 . ?
C10_1 H10_1 1.0000 . ?
C10_1 C11_1 1.5372(19) . ?
C10_1 C15_1 1.543(18) . ?
C11_1 H11a_1 0.9900 . ?
C11_1 H11b_1 0.9900 . ?
C11_1 C12_1 1.5371(19) . ?
C12_1 H12a_1 0.9900 . ?
C12_1 H12b_1 0.9900 . ?
C12_1 C13_1 1.5366(19) . ?
C13_1 H13a_1 0.9900 . ?
C13_1 H13b_1 0.9900 . ?
C13_1 C14_1 1.5370(19) . ?
C14_1 H14a_1 0.9900 . ?
C14_1 H14b_1 0.9900 . ?
C14_1 C15_1 1.5368(19) . ?
C15_1 H15a_1 0.9900 . ?
C15_1 H15b_1 0.9900 . ?
N1_2 C1_2 1.398(16) . ?
N1_2 C2_2 1.420(18) . ?
N1_2 C10_2 1.405(16) . ?
N2_2 C1_2 1.382(16) . ?
N2_2 C3_2 1.389(18) . ?
N2_2 C4_2 1.448(17) . ?
C2_2 H2_2 0.9500 . ?
C2_2 C3_2 1.305(19) . ?
C3_2 H3_2 0.9500 . ?
C4_2 H4_2 1.0000 . ?
C4_2 C5_2 1.49(2) . ?
C4_2 C9_2 1.44(2) . ?
C5_2 H5a_2 0.9900 . ?
C5_2 H5b_2 0.9900 . ?
C5_2 C6_2 1.52(2) . ?
C6_2 H6a_2 0.9900 . ?
C6_2 H6b_2 0.9900 . ?
C6_2 C7_2 1.54(2) . ?
C7_2 H7a_2 0.9900 . ?
C7_2 H7b_2 0.9900 . ?
C7_2 C8_2 1.44(2) . ?
C8_2 H8a_2 0.9900 . ?
C8_2 H8b_2 0.9900 . ?
C8_2 C9_2 1.46(2) . ?
C9_2 H9a_2 0.9900 . ?
C9_2 H9b_2 0.9900 . ?
C10_2 H10_2 1.0000 . ?
C10_2 C11_2 1.5369(17) . ?
C10_2 C15_2 1.5368(17) . ?
C11_2 H11a_2 0.9900 . ?
C11_2 H11b_2 0.9900 . ?
C11_2 C12_2 1.5366(17) . ?
C12_2 H12a_2 0.9900 . ?
C12_2 H12b_2 0.9900 . ?
C12_2 C13_2 1.509(17) . ?
C13_2 H13a_2 0.9900 . ?
C13_2 H13b_2 0.9900 . ?
C13_2 C14_2 1.516(5) . ?
C14_2 H14a_2 0.9900 . ?
C14_2 H14b_2 0.9900 . ?
C14_2 C15_2 1.535(4) . ?
C15_2 H15a_2 0.9900 . ?
C15_2 H15b_2 0.9900 . ?
N1_3 C1_3 1.349(19) . ?
N1_3 C2_3 1.335(19) . ?
N1_3 C10_3 1.449(4) . ?
N2_3 C1_3 1.395(17) . ?
N2_3 C3_3 1.39(2) . ?
N2_3 C4_3 1.447(4) . ?
C2_3 H2_3 0.9500 . ?
C2_3 C3_3 1.26(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 H4_3 1.0000 . ?
C4_3 C5_3 1.5376(19) . ?
C4_3 C9_3 1.5371(19) . ?
C5_3 H5a_3 0.9900 . ?
C5_3 H5b_3 0.9900 . ?
C5_3 C6_3 1.5370(19) . ?
C6_3 H6a_3 0.9900 . ?
C6_3 H6b_3 0.9900 . ?
C6_3 C7_3 1.5366(19) . ?
C7_3 H7a_3 0.9900 . ?
C7_3 H7b_3 0.9900 . ?
C7_3 C8_3 1.5369(19) . ?
C8_3 H8a_3 0.9900 . ?
C8_3 H8b_3 0.9900 . ?
C8_3 C9_3 1.5370(19) . ?
C9_3 H9a_3 0.9900 . ?
C9_3 H9b_3 0.9900 . ?
C10_3 H10_3 1.0000 . ?
C10_3 C11_3 1.5369(19) . ?
C10_3 C15_3 1.5369(19) . ?
C11_3 H11a_3 0.9900 . ?
C11_3 H11b_3 0.9900 . ?
C11_3 C12_3 1.5369(19) . ?
C12_3 H12a_3 0.9900 . ?
C12_3 H12b_3 0.9900 . ?
C12_3 C13_3 1.5366(17) . ?
C13_3 H13a_3 0.9900 . ?
C13_3 H13b_3 0.9900 . ?
C13_3 C14_3 1.5369(17) . ?
C14_3 H14a_3 0.9900 . ?
C14_3 H14b_3 0.9900 . ?
C14_3 C15_3 1.56(3) . ?
C15_3 H15a_3 0.9900 . ?
C15_3 H15b_3 0.9900 . ?

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
C1_1 Au1 S1 168.6(6) . . ?
C1_2 Au3 S1 176.2(4) . . ?
C1_3 Au2 S1 176.1(5) . . ?
Au3 S1 Au1 89.5(4) . . ?
Au2 S1 Au1 94.5(3) . . ?
Au2 S1 Au3 85.3(4) . . ?
C2_1 N1_1 C1_1 110.1(13) . . ?
C10_1 N1_1 C1_1 123.1(11) . . ?
C10_1 N1_1 C2_1 126.8(12) . . ?
C3_1 N2_1 C1_1 108.9(13) . . ?
C4_1 N2_1 C1_1 121.0(13) . . ?
C4_1 N2_1 C3_1 128.8(14) . . ?
N1_1 C1_1 Au1 128.0(12) . . ?
N2_1 C1_1 Au1 127.5(11) . . ?
N2_1 C1_1 N1_1 104.4(12) . . ?
H2_1 C2_1 N1_1 127.1(9) . . ?
C3_1 C2_1 N1_1 105.9(14) . . ?
C3_1 C2_1 H2_1 127.1(10) . . ?
C2_1 C3_1 N2_1 110.6(16) . . ?
H3_1 C3_1 N2_1 124.7(10) . . ?
H3_1 C3_1 C2_1 124.7(10) . . ?
H4_1 C4_1 N2_1 108.0(9) . . ?
C5_1 C4_1 N2_1 104.2(14) . . ?
C5_1 C4_1 H4_1 108.0(9) . . ?
C9_1 C4_1 N2_1 115.1(13) . . ?
C9_1 C4_1 H4_1 108.0(11) . . ?
C9_1 C4_1 C5_1 113.2(16) . . ?
H5a_1 C5_1 C4_1 110.9(9) . . ?
H5b_1 C5_1 C4_1 110.9(9) . . ?
H5b_1 C5_1 H5a_1 108.96049248(3) . . ?
C6_1 C5_1 C4_1 104.0(15) . . ?
C6_1 C5_1 H5a_1 110.9(9) . . ?
C6_1 C5_1 H5b_1 110.9(11) . . ?
H6a_1 C6_1 C5_1 109.0(11) . . ?
H6b_1 C6_1 C5_1 109.0(11) . . ?
H6b_1 C6_1 H6a_1 107.8 . . ?
C7_1 C6_1 C5_1 112.8(15) . . ?
C7_1 C6_1 H6a_1 109.0(11) . . ?
C7_1 C6_1 H6b_1 109.0(10) . . ?
H7a_1 C7_1 C6_1 110.1(9) . . ?
H7b_1 C7_1 C6_1 110.1(11) . . ?
H7b_1 C7_1 H7a_1 108.43272241(3) . . ?
C8_1 C7_1 C6_1 108.0(15) . . ?
C8_1 C7_1 H7a_1 110.1(9) . . ?
C8_1 C7_1 H7b_1 110.1(10) . . ?
H8a_1 C8_1 C7_1 109.7(9) . . ?
H8b_1 C8_1 C7_1 109.7(10) . . ?
H8b_1 C8_1 H8a_1 108.2 . . ?
C9_1 C8_1 C7_1 110.0(14) . . ?
C9_1 C8_1 H8a_1 109.7(9) . . ?
C9_1 C8_1 H8b_1 109.7(10) . . ?
C8_1 C9_1 C4_1 113.0(13) . . ?
H9a_1 C9_1 C4_1 109.0(11) . . ?
H9a_1 C9_1 C8_1 109.0(9) . . ?
H9b_1 C9_1 C4_1 109.0(11) . . ?
H9b_1 C9_1 C8_1 109.0(10) . . ?
H9b_1 C9_1 H9a_1 107.8 . . ?
H10_1 C10_1 N1_1 108.7(7) . . ?
C11_1 C10_1 N1_1 109.6(10) . . ?
C11_1 C10_1 H10_1 108.7(8) . . ?
C15_1 C10_1 N1_1 110.9(11) . . ?
C15_1 C10_1 H10_1 108.7(8) . . ?
C15_1 C10_1 C11_1 110.0(11) . . ?
H11a_1 C11_1 C10_1 109.6(8) . . ?
H11b_1 C11_1 C10_1 109.6(8) . . ?
H11b_1 C11_1 H11a_1 108.1 . . ?
C12_1 C11_1 C10_1 110.1(11) . . ?
C12_1 C11_1 H11a_1 109.6(8) . . ?
C12_1 C11_1 H11b_1 109.6(7) . . ?
H12a_1 C12_1 C11_1 109.6(7) . . ?
H12b_1 C12_1 C11_1 109.6(8) . . ?
H12b_1 C12_1 H12a_1 108.13526869(2) . . ?
C13_1 C12_1 C11_1 110.2(13) . . ?
C13_1 C12_1 H12a_1 109.6(8) . . ?
C13_1 C12_1 H12b_1 109.6(10) . . ?
H13a_1 C13_1 C12_1 109.7(10) . . ?
H13b_1 C13_1 C12_1 109.7(9) . . ?
H13b_1 C13_1 H13a_1 108.2 . . ?
C14_1 C13_1 C12_1 109.9(12) . . ?
C14_1 C13_1 H13a_1 109.7(10) . . ?
C14_1 C13_1 H13b_1 109.7(9) . . ?
H14a_1 C14_1 C13_1 109.8(8) . . ?
H14b_1 C14_1 C13_1 109.8(10) . . ?
H14b_1 C14_1 H14a_1 108.3 . . ?
C15_1 C14_1 C13_1 109.3(14) . . ?
C15_1 C14_1 H14a_1 109.8(8) . . ?
C15_1 C14_1 H14b_1 109.8(9) . . ?
C14_1 C15_1 C10_1 112.1(12) . . ?
H15a_1 C15_1 C10_1 109.2(7) . . ?
H15a_1 C15_1 C14_1 109.2(8) . . ?
H15b_1 C15_1 C10_1 109.2(8) . . ?
H15b_1 C15_1 C14_1 109.2(9) . . ?
H15b_1 C15_1 H15a_1 107.892732955(19) . . ?
C2_2 N1_2 C1_2 106.4(11) . . ?
C10_2 N1_2 C1_2 123.3(11) . . ?
C10_2 N1_2 C2_2 130.1(11) . . ?
C3_2 N2_2 C1_2 108.8(12) . . ?
C4_2 N2_2 C1_2 119.5(12) . . ?
C4_2 N2_2 C3_2 131.2(13) . . ?
N1_2 C1_2 Au3 126.0(10) . . ?
N2_2 C1_2 Au3 127.5(9) . . ?
N2_2 C1_2 N1_2 106.4(11) . . ?
H2_2 C2_2 N1_2 125.3(8) . . ?
C3_2 C2_2 N1_2 109.4(14) . . ?
C3_2 C2_2 H2_2 125.3(10) . . ?
C2_2 C3_2 N2_2 108.8(15) . . ?
H3_2 C3_2 N2_2 125.6(8) . . ?
H3_2 C3_2 C2_2 125.6(10) . . ?
H4_2 C4_2 N2_2 108.0(9) . . ?
C5_2 C4_2 N2_2 109.9(12) . . ?
C5_2 C4_2 H4_2 108.0(10) . . ?
C9_2 C4_2 N2_2 113.4(15) . . ?
C9_2 C4_2 H4_2 108.0(11) . . ?
C9_2 C4_2 C5_2 109.4(14) . . ?
H5a_2 C5_2 C4_2 109.7(10) . . ?
H5b_2 C5_2 C4_2 109.7(10) . . ?
H5b_2 C5_2 H5a_2 108.2 . . ?
C6_2 C5_2 C4_2 109.7(13) . . ?
C6_2 C5_2 H5a_2 109.7(10) . . ?
C6_2 C5_2 H5b_2 109.7(10) . . ?
H6a_2 C6_2 C5_2 109.2(10) . . ?
H6b_2 C6_2 C5_2 109.2(9) . . ?
H6b_2 C6_2 H6a_2 107.92530391(3) . . ?
C7_2 C6_2 C5_2 111.8(15) . . ?
C7_2 C6_2 H6a_2 109.2(11) . . ?
C7_2 C6_2 H6b_2 109.2(9) . . ?
H7a_2 C7_2 C6_2 110.4(10) . . ?
H7b_2 C7_2 C6_2 110.4(11) . . ?
H7b_2 C7_2 H7a_2 108.6 . . ?
C8_2 C7_2 C6_2 106.4(15) . . ?
C8_2 C7_2 H7a_2 110.4(11) . . ?
C8_2 C7_2 H7b_2 110.4(14) . . ?
H8a_2 C8_2 C7_2 108.6(14) . . ?
H8b_2 C8_2 C7_2 108.6(11) . . ?
H8b_2 C8_2 H8a_2 107.5 . . ?
C9_2 C8_2 C7_2 114.8(17) . . ?
C9_2 C8_2 H8a_2 108.6(13) . . ?
C9_2 C8_2 H8b_2 108.6(11) . . ?
C8_2 C9_2 C4_2 112.1(17) . . ?
H9a_2 C9_2 C4_2 109.2(11) . . ?
H9a_2 C9_2 C8_2 109.2(13) . . ?
H9b_2 C9_2 C4_2 109.2(10) . . ?
H9b_2 C9_2 C8_2 109.2(11) . . ?
H9b_2 C9_2 H9a_2 107.89046613(2) . . ?
H10_2 C10_2 N1_2 107.4(6) . . ?
C11_2 C10_2 N1_2 110.1(10) . . ?
C11_2 C10_2 H10_2 107.4(8) . . ?
C15_2 C10_2 N1_2 113.7(10) . . ?
C15_2 C10_2 H10_2 107.4(7) . . ?
C15_2 C10_2 C11_2 110.6(10) . . ?
H11a_2 C11_2 C10_2 109.1(8) . . ?
H11b_2 C11_2 C10_2 109.1(6) . . ?
H11b_2 C11_2 H11a_2 107.9 . . ?
C12_2 C11_2 C10_2 112.3(10) . . ?
C12_2 C11_2 H11a_2 109.1(9) . . ?
C12_2 C11_2 H11b_2 109.1(7) . . ?
H12a_2 C12_2 C11_2 109.5(7) . . ?
H12b_2 C12_2 C11_2 109.5(9) . . ?
H12b_2 C12_2 H12a_2 108.1 . . ?
C13_2 C12_2 C11_2 110.9(11) . . ?
C13_2 C12_2 H12a_2 109.5(6) . . ?
C13_2 C12_2 H12b_2 109.5(10) . . ?
H13a_2 C13_2 C12_2 108.7(10) . . ?
H13b_2 C13_2 C12_2 108.7(9) . . ?
H13b_2 C13_2 H13a_2 107.6 . . ?
C14_2 C13_2 C12_2 114.4(10) . . ?
C14_2 C13_2 H13a_2 108.7(10) . . ?
C14_2 C13_2 H13b_2 108.7(8) . . ?
H14a_2 C14_2 C13_2 109.2(10) . . ?
H14b_2 C14_2 C13_2 109.2(8) . . ?
H14b_2 C14_2 H14a_2 107.9 . . ?
C15_2 C14_2 C13_2 111.9(11) . . ?
C15_2 C14_2 H14a_2 109.2(8) . . ?
C15_2 C14_2 H14b_2 109.2(6) . . ?
C14_2 C15_2 C10_2 109.5(10) . . ?
H15a_2 C15_2 C10_2 109.8(7) . . ?
H15a_2 C15_2 C14_2 109.8(8) . . ?
H15b_2 C15_2 C10_2 109.8(6) . . ?
H15b_2 C15_2 C14_2 109.8(7) . . ?
H15b_2 C15_2 H15a_2 108.232370185(19) . . ?
C2_3 N1_3 C1_3 108.6(14) . . ?
C10_3 N1_3 C1_3 117.5(14) . . ?
C10_3 N1_3 C2_3 132.7(17) . . ?
C3_3 N2_3 C1_3 109.1(13) . . ?
C4_3 N2_3 C1_3 124.2(12) . . ?
C4_3 N2_3 C3_3 126.6(13) . . ?
N1_3 C1_3 Au2 126.3(11) . . ?
N2_3 C1_3 Au2 130.1(12) . . ?
N2_3 C1_3 N1_3 103.4(12) . . ?
H2_3 C2_3 N1_3 123.3(11) . . ?
C3_3 C2_3 N1_3 113.4(18) . . ?
C3_3 C2_3 H2_3 123.3(12) . . ?
C2_3 C3_3 N2_3 105.1(16) . . ?
H3_3 C3_3 N2_3 127.5(9) . . ?
H3_3 C3_3 C2_3 127.5(12) . . ?
H4_3 C4_3 N2_3 107.5(7) . . ?
C5_3 C4_3 N2_3 107.3(11) . . ?
C5_3 C4_3 H4_3 107.5(9) . . ?
C9_3 C4_3 N2_3 114.0(11) . . ?
C9_3 C4_3 H4_3 107.5(9) . . ?
C9_3 C4_3 C5_3 112.8(13) . . ?
H5a_3 C5_3 C4_3 110.0(8) . . ?
H5b_3 C5_3 C4_3 110.0(9) . . ?
H5b_3 C5_3 H5a_3 108.4 . . ?
C6_3 C5_3 C4_3 108.3(13) . . ?
C6_3 C5_3 H5a_3 110.0(9) . . ?
C6_3 C5_3 H5b_3 110.0(9) . . ?
H6a_3 C6_3 C5_3 109.5(9) . . ?
H6b_3 C6_3 C5_3 109.5(9) . . ?
H6b_3 C6_3 H6a_3 108.04426512(2) . . ?
C7_3 C6_3 C5_3 110.9(15) . . ?
C7_3 C6_3 H6a_3 109.5(11) . . ?
C7_3 C6_3 H6b_3 109.5(9) . . ?
H7a_3 C7_3 C6_3 108.8(10) . . ?
H7b_3 C7_3 C6_3 108.8(11) . . ?
H7b_3 C7_3 H7a_3 107.7 . . ?
C8_3 C7_3 C6_3 113.8(15) . . ?
C8_3 C7_3 H7a_3 108.8(10) . . ?
C8_3 C7_3 H7b_3 108.8(11) . . ?
H8a_3 C8_3 C7_3 110.0(11) . . ?
H8b_3 C8_3 C7_3 110.0(9) . . ?
H8b_3 C8_3 H8a_3 108.4 . . ?
C9_3 C8_3 C7_3 108.6(15) . . ?
C9_3 C8_3 H8a_3 110.0(10) . . ?
C9_3 C8_3 H8b_3 110.0(9) . . ?
C8_3 C9_3 C4_3 109.9(13) . . ?
H9a_3 C9_3 C4_3 109.7(9) . . ?
H9a_3 C9_3 C8_3 109.7(10) . . ?
H9b_3 C9_3 C4_3 109.7(9) . . ?
H9b_3 C9_3 C8_3 109.7(9) . . ?
H9b_3 C9_3 H9a_3 108.174737687(18) . . ?
H10_3 C10_3 N1_3 109.2(11) . . ?
C11_3 C10_3 N1_3 113.5(15) . . ?
C11_3 C10_3 H10_3 109.2(13) . . ?
C15_3 C10_3 N1_3 109.6(16) . . ?
C15_3 C10_3 H10_3 109.2(13) . . ?
C15_3 C10_3 C11_3 106.0(18) . . ?
H11a_3 C11_3 C10_3 108.3(14) . . ?
H11b_3 C11_3 C10_3 108.3(13) . . ?
H11b_3 C11_3 H11a_3 107.40279933(2) . . ?
C12_3 C11_3 C10_3 115.9(17) . . ?
C12_3 C11_3 H11a_3 108.3(15) . . ?
C12_3 C11_3 H11b_3 108.3(14) . . ?
H12a_3 C12_3 C11_3 111.8(13) . . ?
H12b_3 C12_3 C11_3 111.8(15) . . ?
H12b_3 C12_3 H12a_3 109.5 . . ?
C13_3 C12_3 C11_3 100.0(19) . . ?
C13_3 C12_3 H12a_3 111.8(13) . . ?
C13_3 C12_3 H12b_3 111.8(16) . . ?
H13a_3 C13_3 C12_3 108.1(16) . . ?
H13b_3 C13_3 C12_3 108.1(10) . . ?
H13b_3 C13_3 H13a_3 107.3 . . ?
C14_3 C13_3 C12_3 117(2) . . ?
C14_3 C13_3 H13a_3 108.1(18) . . ?
C14_3 C13_3 H13b_3 108.1(13) . . ?
H14a_3 C14_3 C13_3 109.6(16) . . ?
H14b_3 C14_3 C13_3 109.6(18) . . ?
H14b_3 C14_3 H14a_3 108.1 . . ?
C15_3 C14_3 C13_3 110.3(14) . . ?
C15_3 C14_3 H14a_3 109.6(14) . . ?
C15_3 C14_3 H14b_3 109.6(14) . . ?
C14_3 C15_3 C10_3 114.6(15) . . ?
H15a_3 C15_3 C10_3 108.6(11) . . ?
H15a_3 C15_3 C14_3 108.6(9) . . ?
H15b_3 C15_3 C10_3 108.6(12) . . ?
H15b_3 C15_3 C14_3 108.6(16) . . ?
H15b_3 C15_3 H15a_3 107.57197892(2) . . ?

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 C1_1 N1_1 C2_1 -177.5(14) . . . . ?
Au1 C1_1 N1_1 C10_1 3.7(15) . . . . ?
Au1 C1_1 N2_1 C3_1 178.6(14) . . . . ?
Au1 C1_1 N2_1 C4_1 -13.3(16) . . . . ?
Au3 C1_2 N1_2 C2_2 173.4(13) . . . . ?
Au3 C1_2 N1_2 C10_2 -9.7(14) . . . . ?
Au3 C1_2 N2_2 C3_2 -172.8(14) . . . . ?
Au3 C1_2 N2_2 C4_2 -0.1(15) . . . . ?
Au2 C1_3 N1_3 C2_3 178.5(18) . . . . ?
Au2 C1_3 N1_3 C10_3 -12.1(16) . . . . ?
Au2 C1_3 N2_3 C3_3 179.5(16) . . . . ?
Au2 C1_3 N2_3 C4_3 3.0(15) . . . . ?
N1_1 C1_1 N2_1 C3_1 2.8(13) . . . . ?
N1_1 C1_1 N2_1 C4_1 171.0(12) . . . . ?
N1_1 C2_1 C3_1 N2_1 1.8(15) . . . . ?
N1_1 C10_1 C11_1 C12_1 -178.6(11) . . . . ?
N1_1 C10_1 C15_1 C14_1 177.6(12) . . . . ?
N2_1 C4_1 C5_1 C6_1 -172.7(13) . . . . ?
N2_1 C4_1 C9_1 C8_1 177.8(16) . . . . ?
C4_1 C5_1 C6_1 C7_1 -58.9(16) . . . . ?
C4_1 C9_1 C8_1 C7_1 56.8(19) . . . . ?
C5_1 C6_1 C7_1 C8_1 57.9(19) . . . . ?
C6_1 C7_1 C8_1 C9_1 -51.8(16) . . . . ?
C10_1 C11_1 C12_1 C13_1 59.3(14) . . . . ?
C10_1 C15_1 C14_1 C13_1 -57.0(14) . . . . ?
C11_1 C12_1 C13_1 C14_1 -60.4(15) . . . . ?
C12_1 C13_1 C14_1 C15_1 58.5(16) . . . . ?
N1_2 C1_2 N2_2 C3_2 3.6(14) . . . . ?
N1_2 C1_2 N2_2 C4_2 176.3(12) . . . . ?
N1_2 C2_2 C3_2 N2_2 0.7(14) . . . . ?
N1_2 C10_2 C11_2 C12_2 176.7(11) . . . . ?
N1_2 C10_2 C15_2 C14_2 -178.1(11) . . . . ?
N2_2 C4_2 C5_2 C6_2 -178.2(15) . . . . ?
N2_2 C4_2 C9_2 C8_2 179.4(16) . . . . ?
C4_2 C5_2 C6_2 C7_2 -56.8(17) . . . . ?
C4_2 C9_2 C8_2 C7_2 60.1(19) . . . . ?
C5_2 C6_2 C7_2 C8_2 54.4(18) . . . . ?
C6_2 C7_2 C8_2 C9_2 -55.7(19) . . . . ?
C10_2 C11_2 C12_2 C13_2 52.0(13) . . . . ?
C10_2 C15_2 C14_2 C13_2 -55.5(13) . . . . ?
C11_2 C12_2 C13_2 C14_2 -50.4(14) . . . . ?
C12_2 C13_2 C14_2 C15_2 53.2(17) . . . . ?
N1_3 C1_3 N2_3 C3_3 -5.4(17) . . . . ?
N1_3 C1_3 N2_3 C4_3 178.1(12) . . . . ?
N1_3 C2_3 C3_3 N2_3 -4(2) . . . . ?
N1_3 C10_3 C11_3 C12_3 175(2) . . . . ?
N1_3 C10_3 C15_3 C14_3 172.5(17) . . . . ?
N2_3 C4_3 C5_3 C6_3 -175.4(12) . . . . ?
N2_3 C4_3 C9_3 C8_3 177.2(14) . . . . ?
C4_3 C5_3 C6_3 C7_3 -54.6(15) . . . . ?
C4_3 C9_3 C8_3 C7_3 56.0(16) . . . . ?
C5_3 C6_3 C7_3 C8_3 56.2(17) . . . . ?
C6_3 C7_3 C8_3 C9_3 -55.8(18) . . . . ?
C10_3 C11_3 C12_3 C13_3 67(3) . . . . ?
C10_3 C15_3 C14_3 C13_3 -45(2) . . . . ?
C11_3 C12_3 C13_3 C14_3 -59(2) . . . . ?
C12_3 C13_3 C14_3 C15_3 53(3) . . . . ?

_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 -0.396 2259.7 709.7 '6 CH3C6H4SO3'
2 0.000 0.355 0.667 12.6 -2.5 ?
3 0.219 0.728 0.105 12.9 0.0 ?
4 0.272 0.490 0.438 12.9 0.0 ?
5 0.355 0.000 0.333 12.6 -2.5 ?
6 0.490 0.272 0.562 12.9 0.0 ?
7 0.510 0.781 0.771 12.9 0.0 ?
8 0.645 0.645 0.000 12.6 -2.5 ?
9 0.728 0.219 0.895 12.9 0.0 ?
10 0.781 0.510 0.229 12.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone'
_olex2_submission_original_sample_id CS-I-051
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.874
_oxdiff_exptl_absorpt_empirical_full_min 0.603
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C6_1 C5_1 1 1.5370 0.0020 -0.0000
C7_1 C6_1 1 1.5370 0.0020 -0.0001
C8_1 C7_1 1 1.5370 0.0020 0.0001
C9_1 C8_1 1 1.5370 0.0020 0.0004
C11_1 C10_1 1 1.5370 0.0020 -0.0002
C12_1 C11_1 1 1.5370 0.0020 -0.0001
C13_1 C12_1 1 1.5370 0.0020 0.0004
C14_1 C13_1 1 1.5370 0.0020 0.0000
C15_1 C14_1 1 1.5370 0.0020 0.0002
C11_2 C10_2 1 1.5370 0.0020 0.0001
C12_2 C11_2 1 1.5370 0.0020 0.0004
C12_2 C14_2 1 2.5436 0.0020 0.0002
C14_2 C13_2 1 1.5150 0.0050 -0.0013
C15_2 C10_2 1 1.5370 0.0020 0.0002
C5_3 C4_3 1 1.5370 0.0020 -0.0006
C6_3 C5_3 1 1.5370 0.0020 -0.0000
C7_3 C6_3 1 1.5370 0.0020 0.0004
C8_3 C7_3 1 1.5370 0.0020 0.0001
C9_3 C4_3 1 1.5370 0.0020 -0.0001
C9_3 C8_3 1 1.5370 0.0020 -0.0000
C11_3 C10_3 1 1.5370 0.0020 0.0001
C12_3 C11_3 1 1.5370 0.0020 0.0001
C13_3 C12_3 1 1.5370 0.0020 0.0004
C14_3 C13_3 1 1.5370 0.0020 0.0001
C15_3 C10_3 1 1.5370 0.0020 0.0001
C15_3 C13_3 1 2.5436 0.0020 0.0000

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
N1_1 C10_1 1 1
N2_1 C4_1 1 1
C7_1 C6_1 1 2
C8_1 C7_1 1 2
C11_2 C10_2 1 3
C12_2 C11_2 1 4
C15_2 C10_2 1 3
C15_2 C14_2 1 4
N1_3 C10_3 1 5
N2_3 C4_3 1 5
C13_3 C12_3 1 6
C14_3 C13_3 1 6

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0020 1.5242 0.0000 0.0000
2 0.0020 1.5370 0.0001 0.0001
3 0.0020 1.5369 0.0000 0.0000
4 0.0020 1.5357 0.0009 0.0009
5 0.0020 1.4480 0.0011 0.0011
6 0.0020 1.5368 0.0001 0.0001

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
N1_1 N2_1 0.004000 0.001159 0.019845 -0.002543
N1_1 C1_1 0.002000 0.001487 0.003736 -0.000496
N1_1 C2_1 0.002000 -0.001199 -0.001584 0.000191
N1_1 C3_1 0.004000 0.002412 0.004337 -0.000578
N1_1 C10_1 0.002000 0.000010 -0.000109 0.000014
N1_1 C10_1 0.000200 0.000010 -0.000109 0.000014
N1_1 C11_1 0.004000 -0.012614 -0.008641 -0.004984
N1_1 C11_1 0.002000 -0.012614 -0.008641 -0.004984
N1_1 C15_1 0.004000 0.001648 0.000043 -0.006163
N1_1 C15_1 0.002000 0.001648 0.000043 -0.006163
N2_1 C1_1 0.002000 -0.000136 0.000220 0.001062
N2_1 C2_1 0.004000 -0.000799 -0.010444 0.002147
N2_1 C3_1 0.002000 0.001888 -0.000620 0.000674
N2_1 C4_1 0.002000 0.000997 0.003375 -0.000119
N2_1 C5_1 0.004000 -0.000960 0.006829 -0.007401
N2_1 C9_1 0.004000 -0.003374 0.003648 -0.002224
C1_1 C2_1 0.004000 -0.004819 0.004771 -0.007450
C1_1 C3_1 0.004000 -0.007979 0.005661 -0.008421
C1_1 C4_1 0.004000 0.006560 0.009869 -0.008985
C1_1 C10_1 0.004000 0.007149 -0.007685 -0.005029
C2_1 C3_1 0.002000 -0.001483 0.001486 0.000513
C2_1 C10_1 0.004000 0.001650 -0.009418 -0.002318
C3_1 C4_1 0.004000 -0.001181 0.015642 -0.003478
C4_1 C5_1 0.000200 0.000016 -0.000116 0.000033
C4_1 C5_1 0.002000 0.000016 -0.000116 0.000033
C4_1 C6_1 0.002000 -0.000721 0.008501 -0.011668
C4_1 C6_1 0.004000 -0.000721 0.008501 -0.011668
C4_1 C8_1 0.002000 0.001459 0.000031 -0.001396
C4_1 C8_1 0.004000 0.001459 0.000031 -0.001396
C4_1 C9_1 0.002000 0.000019 0.000027 -0.000011
C4_1 C9_1 0.000200 0.000019 0.000027 -0.000011
C5_1 C6_1 0.002000 -0.000003 0.000074 0.000025
C5_1 C6_1 0.000200 -0.000003 0.000074 0.000025
C5_1 C7_1 0.002000 0.002879 0.001720 0.001930
C5_1 C7_1 0.004000 0.002879 0.001720 0.001930
C5_1 C9_1 0.004000 -0.000536 -0.005470 0.004123
C5_1 C9_1 0.002000 -0.000536 -0.005470 0.004123
C6_1 C7_1 0.000200 -0.000025 0.000006 -0.000004
C6_1 C7_1 0.002000 -0.000025 0.000006 -0.000004
C6_1 C8_1 0.002000 0.003856 -0.004410 0.005362
C6_1 C8_1 0.004000 0.003856 -0.004410 0.005362
C7_1 C8_1 0.002000 0.000038 0.000023 -0.000011
C7_1 C8_1 0.000200 0.000038 0.000023 -0.000011
C7_1 C9_1 0.004000 0.000124 -0.006525 0.005655
C7_1 C9_1 0.002000 0.000124 -0.006525 0.005655
C8_1 C9_1 0.002000 -0.000001 -0.000005 -0.000032
C8_1 C9_1 0.000200 -0.000001 -0.000005 -0.000032
C10_1 C11_1 0.000200 0.000139 0.000065 0.000001
C10_1 C11_1 0.002000 0.000139 0.000065 0.000001
C10_1 C12_1 0.004000 -0.008524 -0.004006 -0.008797
C10_1 C12_1 0.002000 -0.008524 -0.004006 -0.008797
C10_1 C14_1 0.002000 0.000352 -0.004041 -0.004745
C10_1 C14_1 0.004000 0.000352 -0.004041 -0.004745
C10_1 C15_1 0.002000 0.000076 0.000011 0.000028
C10_1 C15_1 0.000200 0.000076 0.000011 0.000028
C11_1 C12_1 0.000200 0.000055 -0.000015 0.000059
C11_1 C12_1 0.002000 0.000055 -0.000015 0.000059
C11_1 C13_1 0.002000 -0.004330 -0.006352 -0.000292
C11_1 C13_1 0.004000 -0.004330 -0.006352 -0.000292
C11_1 C15_1 0.002000 -0.002899 -0.001078 -0.000666
C11_1 C15_1 0.004000 -0.002899 -0.001078 -0.000666
C12_1 C13_1 0.000200 0.000005 0.000051 0.000005
C12_1 C13_1 0.002000 0.000005 0.000051 0.000005
C12_1 C14_1 0.004000 -0.005252 -0.006436 -0.012350
C12_1 C14_1 0.002000 -0.005252 -0.006436 -0.012350
C13_1 C14_1 0.002000 0.000064 -0.000105 0.000002
C13_1 C14_1 0.000200 0.000064 -0.000105 0.000002
C13_1 C15_1 0.004000 0.004762 -0.003445 0.015461
C13_1 C15_1 0.002000 0.004762 -0.003445 0.015461
C14_1 C15_1 0.002000 -0.000027 0.000066 -0.000041
C14_1 C15_1 0.000200 -0.000027 0.000066 -0.000041
N1_2 N2_2 0.004000 -0.011406 0.006210 0.000548
N1_2 C1_2 0.002000 0.000173 -0.000050 -0.001285
N1_2 C2_2 0.002000 0.000927 0.000413 0.001908
N1_2 C3_2 0.004000 -0.009670 0.006140 -0.000202
N1_2 C10_2 0.002000 -0.000030 -0.000037 0.000015
N1_2 C10_2 0.000200 -0.000030 -0.000037 0.000015
N1_2 C11_2 0.004000 -0.004737 -0.016082 0.000872
N1_2 C15_2 0.004000 -0.018762 -0.003236 0.000903
N2_2 C1_2 0.002000 -0.001576 0.000481 -0.001428
N2_2 C2_2 0.004000 -0.004490 -0.003126 -0.003975
N2_2 C3_2 0.002000 0.000747 -0.000077 0.000686
N2_2 C4_2 0.002000 -0.000071 -0.000007 0.000024
N2_2 C4_2 0.000200 -0.000071 -0.000007 0.000024
N2_2 C5_2 0.004000 0.001293 0.006319 -0.005437
N2_2 C5_2 0.002000 0.001293 0.006319 -0.005437
N2_2 C9_2 0.002000 -0.000522 0.005265 -0.013194
N2_2 C9_2 0.004000 -0.000522 0.005265 -0.013194
C1_2 C2_2 0.004000 -0.000689 -0.000112 -0.009409
C1_2 C3_2 0.004000 -0.003644 0.002534 -0.006094
C1_2 C4_2 0.004000 0.012063 0.010949 -0.008891
C1_2 C10_2 0.004000 -0.014380 0.005011 -0.000123
C2_2 C3_2 0.002000 -0.001798 0.000617 -0.000911
C2_2 C10_2 0.004000 0.003301 -0.010795 0.003072
C3_2 C4_2 0.004000 -0.023087 -0.004029 -0.002927
C4_2 C5_2 0.002000 -0.000001 -0.000093 -0.000020
C4_2 C5_2 0.000200 -0.000001 -0.000093 -0.000020
C4_2 C6_2 0.004000 0.001534 0.007482 -0.005070
C4_2 C6_2 0.002000 0.001534 0.007482 -0.005070
C4_2 C8_2 0.004000 -0.002925 0.003597 -0.012087
C4_2 C8_2 0.002000 -0.002925 0.003597 -0.012087
C4_2 C9_2 0.000200 0.000104 0.000075 0.000065
C4_2 C9_2 0.002000 0.000104 0.000075 0.000065
C5_2 C6_2 0.002000 -0.000037 -0.000013 0.000080
C5_2 C6_2 0.000200 -0.000037 -0.000013 0.000080
C5_2 C7_2 0.002000 -0.008463 0.002870 -0.006274
C5_2 C7_2 0.004000 -0.008463 0.002870 -0.006274
C5_2 C9_2 0.004000 -0.009607 -0.000420 -0.003904
C5_2 C9_2 0.002000 -0.009607 -0.000420 -0.003904
C6_2 C7_2 0.002000 0.000068 0.000020 0.000024
C6_2 C7_2 0.000200 0.000068 0.000020 0.000024
C6_2 C8_2 0.002000 -0.003583 -0.001889 -0.008829
C6_2 C8_2 0.004000 -0.003583 -0.001889 -0.008829
C7_2 C8_2 0.002000 -0.000032 0.000065 0.000015
C7_2 C8_2 0.000200 -0.000032 0.000065 0.000015
C7_2 C9_2 0.004000 0.006843 -0.005096 0.004419
C7_2 C9_2 0.002000 0.006843 -0.005096 0.004419
C8_2 C9_2 0.002000 -0.000066 0.000048 -0.000053
C8_2 C9_2 0.000200 -0.000066 0.000048 -0.000053
C10_2 C11_2 0.002000 0.000077 0.000062 0.000029
C10_2 C11_2 0.000200 0.000077 0.000062 0.000029
C10_2 C12_2 0.002000 -0.000517 -0.003133 -0.009796
C10_2 C12_2 0.004000 -0.000517 -0.003133 -0.009796
C10_2 C14_2 0.002000 -0.008941 0.000203 -0.008190
C10_2 C14_2 0.004000 -0.008941 0.000203 -0.008190
C10_2 C15_2 0.000200 0.000113 0.000002 0.000004
C10_2 C15_2 0.002000 0.000113 0.000002 0.000004
C11_2 C12_2 0.000200 0.000052 -0.000072 0.000039
C11_2 C12_2 0.002000 0.000052 -0.000072 0.000039
C11_2 C13_2 0.004000 -0.003284 0.004410 -0.003694
C11_2 C13_2 0.002000 -0.003284 0.004410 -0.003694
C11_2 C15_2 0.002000 -0.011911 -0.003103 0.004283
C11_2 C15_2 0.004000 -0.011911 -0.003103 0.004283
C12_2 C13_2 0.000200 0.000019 -0.000033 -0.000028
C12_2 C13_2 0.002000 0.000019 -0.000033 -0.000028
C12_2 C14_2 0.004000 -0.007769 0.001198 0.006207
C12_2 C14_2 0.002000 -0.007769 0.001198 0.006207
C13_2 C14_2 0.002000 0.000025 -0.000013 0.000026
C13_2 C14_2 0.000200 0.000025 -0.000013 0.000026
C13_2 C15_2 0.004000 -0.003985 0.004002 0.003375
C13_2 C15_2 0.002000 -0.003985 0.004002 0.003375
C14_2 C15_2 0.002000 -0.000053 -0.000062 -0.000058
C14_2 C15_2 0.000200 -0.000053 -0.000062 -0.000058
N1_3 N2_3 0.004000 -0.002160 -0.000852 -0.000811
N1_3 C1_3 0.002000 0.000547 -0.000925 -0.001708
N1_3 C2_3 0.002000 -0.000415 0.002134 -0.001328
N1_3 C3_3 0.004000 0.000451 0.006637 -0.001255
N1_3 C10_3 0.002000 0.001928 -0.000212 0.000551
N1_3 C11_3 0.004000 -0.011572 -0.000883 -0.020821
N1_3 C15_3 0.004000 0.001401 -0.018242 -0.032444
N2_3 C1_3 0.002000 -0.002222 -0.002278 -0.000275
N2_3 C2_3 0.004000 0.003147 0.001954 -0.006527
N2_3 C3_3 0.002000 0.001003 -0.000448 0.000243
N2_3 C4_3 0.002000 0.000003 0.000065 -0.000007
N2_3 C4_3 0.000200 0.000003 0.000065 -0.000007
N2_3 C5_3 0.004000 -0.015381 0.019872 -0.020198
N2_3 C9_3 0.004000 0.015845 0.009740 -0.017750
C1_3 C2_3 0.004000 0.000338 0.001272 -0.001530
C1_3 C3_3 0.004000 0.000615 0.005692 0.003665
C1_3 C4_3 0.004000 0.000645 -0.000420 0.000381
C1_3 C10_3 0.004000 -0.000927 0.014787 -0.007708
C2_3 C3_3 0.002000 0.000663 -0.000064 0.000644
C2_3 C10_3 0.004000 -0.001240 -0.014660 -0.002612
C3_3 C4_3 0.004000 0.001932 0.000878 0.001642
C4_3 C5_3 0.000200 -0.000063 -0.000123 -0.000003
C4_3 C5_3 0.002000 -0.000063 -0.000123 -0.000003
C4_3 C6_3 0.002000 0.002863 0.006531 -0.014978
C4_3 C6_3 0.004000 0.002863 0.006531 -0.014978
C4_3 C8_3 0.002000 -0.003615 0.006104 -0.010833
C4_3 C8_3 0.004000 -0.003615 0.006104 -0.010833
C4_3 C9_3 0.002000 -0.000034 -0.000091 0.000007
C4_3 C9_3 0.000200 -0.000034 -0.000091 0.000007
C5_3 C6_3 0.002000 0.000062 0.000047 0.000052
C5_3 C6_3 0.000200 0.000062 0.000047 0.000052
C5_3 C7_3 0.002000 -0.000990 0.000971 -0.000793
C5_3 C7_3 0.004000 -0.000990 0.000971 -0.000793
C5_3 C9_3 0.004000 0.012029 -0.010242 -0.006644
C5_3 C9_3 0.002000 0.012029 -0.010242 -0.006644
C6_3 C7_3 0.002000 -0.000036 0.000006 0.000018
C6_3 C7_3 0.000200 -0.000036 0.000006 0.000018
C6_3 C8_3 0.004000 0.002725 -0.003008 -0.006196
C6_3 C8_3 0.002000 0.002725 -0.003008 -0.006196
C7_3 C8_3 0.002000 -0.000094 0.000023 0.000015
C7_3 C8_3 0.000200 -0.000094 0.000023 0.000015
C7_3 C9_3 0.004000 0.000727 -0.001161 0.004780
C7_3 C9_3 0.002000 0.000727 -0.001161 0.004780
C8_3 C9_3 0.000200 -0.000029 -0.000010 -0.000077
C8_3 C9_3 0.002000 -0.000029 -0.000010 -0.000077
C10_3 C11_3 0.000200 0.000040 0.000071 -0.000010
C10_3 C11_3 0.000200 0.000040 0.000071 -0.000010
C10_3 C11_3 0.002000 0.000040 0.000071 -0.000010
C10_3 C12_3 0.002000 0.001206 -0.007424 -0.017688
C10_3 C12_3 0.004000 0.001206 -0.007424 -0.017688
C10_3 C14_3 0.002000 -0.004283 -0.001751 -0.017545
C10_3 C14_3 0.004000 -0.004283 -0.001751 -0.017545
C10_3 C15_3 0.000200 0.000102 -0.000007 -0.000003
C10_3 C15_3 0.002000 0.000102 -0.000007 -0.000003
C11_3 C12_3 0.000200 -0.000021 -0.000038 0.000090
C11_3 C12_3 0.002000 -0.000021 -0.000038 0.000090
C11_3 C13_3 0.002000 -0.003486 -0.001602 -0.008520
C11_3 C13_3 0.004000 -0.003486 -0.001602 -0.008520
C11_3 C15_3 0.004000 -0.017344 -0.002441 0.002149
C11_3 C15_3 0.002000 -0.017344 -0.002441 0.002149
C12_3 C13_3 0.000200 0.000040 -0.000038 0.000021
C12_3 C13_3 0.002000 0.000040 -0.000038 0.000021
C12_3 C14_3 0.004000 0.004491 0.001126 -0.001018
C12_3 C14_3 0.002000 0.004491 0.001126 -0.001018
C13_3 C14_3 0.002000 -0.000059 -0.000017 -0.000037
C13_3 C14_3 0.000200 -0.000059 -0.000017 -0.000037
C13_3 C15_3 0.002000 0.007999 -0.003262 0.003822
C13_3 C15_3 0.004000 0.007999 -0.003262 0.003822
C14_3 C15_3 0.000200 -0.000044 0.000000 -0.000042
C14_3 C15_3 0.002000 -0.000044 0.000000 -0.000042

_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_IDippAuSH
_database_code_depnum_ccdc_archive 'CCDC 2097981'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-10-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_IDippAuSH           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 17 Report
RESPONSE: 
All atoms (including H atoms) are anisotropic.  This error arose
as the Au and S atoms are refined anharmonically,
and PLATON/CHECKCIF cannot read these parameters.
;
_vrf_PLAT924_IDippAuSH           
;
PROBLEM: The Reported and Calculated Rho(min) Differ by . 21.46 eA-3
RESPONSE: Refinement using NoSpherA2, an implementation of NOn-SPHERical 
Atom-form-factors in Olex2.  The Calculated Rho(min) is calculated from 
spherical form factors and the Reported is calculated from
NOn-SPHERical Atom-form-factors. The true Rho(min) is -2.0517 eA-3.
;
_vrf_PLAT925_IDippAuSH           
;
PROBLEM: The Reported and Calculated Rho(max) Differ by . 9.61 eA-3
RESPONSE: The Calculated Rho(max) is calculated from 
spherical form factors and the Reported maximum peak (1.3272 aA-3) is 
calculated from NOn-SPHERical Atom-form-factors.
;
_vrf_PLAT971_IDippAuSH           
;
PROBLEM: Check Calcd Resid. Dens. 0.41A From Au1 10.94 eA-3
RESPONSE: The correct (Reported) maximum residual is 1.3272 aA-3.
The PLATON/CHECKCIF value is calculated from isotropic, spherical 
Atom-form-factors.
;
_vrf_PLAT972_IDippAuSH           
;
PROBLEM: Check Calcd Resid. Dens. 0.34A From Au1 -23.51 eA-3
RESPONSE: The correct (Reported) minimum residual is -2.0 aA-3.
The PLATON/CHECKCIF value is calculated from isotropic, spherical 
Atom-form-factors.
;
_vrf_PLAT415_IDippAuSH           
;
PROBLEM: Short Inter D-H..H-X H1 ..H2 . 1.91 Ang.
RESPONSE: This is a real experimentally observed distance.
;
_vrf_PLAT977_IDippAuSH           
;
PROBLEM: Check Negative Difference Density on H1 -1.73 eA-3
RESPONSE: The PLATON/CHECKCIF value is calculated from isotropic, spherical 
Atom-form-factors.
;
# end Validation Reply Form
_audit_creation_date             2021-07-20
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         'C27 H37 Au N2 S'
_chemical_formula_sum            'C27 H37 Au N2 S'
_chemical_formula_weight         618.641
_chemical_oxdiff_formula         'C108  H148  Au4  N8  S4  '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
C 0.00210 0.00160 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
Au -2.70460 8.82100 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
S 0.11100 0.12400 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
N 0.00410 0.00330 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y,-z+1/2
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 -x-1/2,y,z-1/2
7 x,-y-1/2,z-1/2
8 x-1/2,y-1/2,-z

_symmetry_Int_Tables_number      56
_cell_length_a                   10.7370(2)
_cell_length_b                   12.5951(3)
_cell_length_c                   19.6707(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2660.14(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11877
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      38.0280
_cell_measurement_theta_min      2.4780
_exptl_absorpt_coefficient_mu    5.625
_exptl_absorpt_correction_T_max  0.435
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       prism
_exptl_crystal_F_000             1223.613
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 5 0.1028
2 5 3 0.1729
-3 -1 -5 0.1257
-1 0 0 0.1256
12 -4 15 0.1247
11 -6 16 0.1259
0 -1 5 0.1238
3 -5 -2 0.1368
1 -1 -1 0.1049
12 -10 2 0.1114
10 0 -20 0.1200
13 6 -13 0.1625
5 10 -22 0.1517
-9 -9 16 0.1783
3 8 24 0.1465
-11 12 0 0.1493
2 5 26 0.1271
12 11 -1 0.1737
-12 -11 1 0.1713
5 15 -11 0.1786
2 -1 27 0.1037
0 -1 -28 0.0956
6 -5 -24 0.1112
-14 6 -7 0.1323
-2 7 -25 0.1196
6 5 -25 0.1255
-14 -3 -11 0.1261
-5 13 -16 0.1558
6 16 -7 0.1829
1 12 20 0.1528
-14 -6 8 0.1409
9 -10 16 0.1266
-10 -13 -3 0.1773
0 -17 -5 0.1897
5 13 -16 0.1652
-12 -1 -16 0.1134
8 15 6 0.1715
12 2 16 0.1365
-8 2 -23 0.0946
-13 9 1 0.1440
-2 1 -27 0.0889
11 -9 -12 0.1014
7 -2 -24 0.1037
-5 1 26 0.0910
2 -18 -2 0.1797
-11 0 -20 0.0996
11 0 20 0.1252

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
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
-1.9943 0.0031 5.0062 -0.2114 -0.0711 0.0124
2.0030 5.0004 2.9784 -0.1104 0.3073 0.0413
-3.0046 -1.0033 -4.9787 0.0659 -0.1465 -0.2214
-0.9998 -0.0001 0.0051 -0.0326 -0.0339 -0.0464
12.0125 -3.9871 14.9329 0.0234 0.2029 0.9637
11.0136 -5.9858 15.9407 -0.0032 0.0717 0.9841
0.0051 -0.9963 4.9976 -0.1286 -0.0517 0.1281
2.9968 -4.9992 -2.0050 0.2443 -0.1387 0.2116
0.9987 -0.9995 -1.0014 0.0794 -0.0138 0.0483
12.3910 -10.1443 1.6126 0.5345 -0.0720 0.8421
10.2800 0.4130 -20.3536 0.9227 0.3833 0.0407
12.5373 5.7770 -12.6598 0.6761 0.7133 0.1846
4.5015 9.7966 -21.6129 0.6062 0.6422 -0.4692
-9.4700 -9.4538 15.8188 -0.6040 -0.7896 0.1085
2.8371 7.9463 24.2524 -0.7582 0.4621 0.4599
-11.1467 12.0112 -0.1470 -0.5699 0.2033 -0.7962
1.5275 5.3143 26.3163 -0.8148 0.2889 0.5027
11.8287 11.0532 -1.1998 0.2243 0.9358 0.2719
-11.7679 -11.1359 1.3329 -0.2248 -0.9379 -0.2644
4.7481 15.2380 -11.2702 0.2153 0.9059 -0.3648
2.4398 -0.9608 27.3310 -0.7041 0.0157 0.7100
-0.3638 -0.6265 -27.7108 0.8107 -0.0219 -0.5851
5.8123 -4.9700 -24.4083 0.9913 -0.0252 -0.1291
-13.7414 5.7972 -7.2902 -0.3354 -0.1796 -0.9248
-2.1382 7.2057 -25.0426 0.5366 0.2947 -0.7907
5.5734 4.9192 -24.6185 0.8151 0.4450 -0.3709
-13.7367 -3.0875 -10.5992 -0.0815 -0.6065 -0.7909
-5.4873 13.0447 -15.8991 0.0570 0.4567 -0.8878
5.8317 15.7114 -7.2655 0.1249 0.9625 -0.2410
0.7853 12.1309 20.2035 -0.7802 0.5979 0.1837
-13.5025 -6.0091 8.3169 -0.5762 -0.7540 -0.3155
8.8131 -10.0915 16.1175 -0.0074 -0.2015 0.9795
-10.3396 -12.8317 -2.9302 -0.0236 -0.9683 -0.2488
0.1971 -17.4931 -4.7389 0.4540 -0.8354 0.3097
4.6339 13.3826 -16.1308 0.3867 0.8159 -0.4298
-12.3714 -1.3291 -15.8402 0.0853 -0.4714 -0.8778
7.9335 14.5977 6.1635 -0.1804 0.9697 0.1645
12.3762 1.6324 15.7584 -0.0881 0.4862 0.8694
-8.1244 1.5457 -23.2731 0.3902 -0.1830 -0.9024
-12.8532 9.3690 0.6168 -0.6011 0.0172 -0.7990
-2.2756 0.8396 -27.3883 0.7132 -0.0160 -0.7008
11.4465 -8.6864 -12.0578 0.8783 -0.0233 0.4775
7.4089 -1.7896 -24.0285 0.9759 0.1824 -0.1197
-5.3949 0.5550 25.9031 -0.9436 -0.1753 0.2810
2.0439 -17.5638 -1.5769 0.4226 -0.7787 0.4637
-10.5703 -0.2778 -19.8431 0.2425 -0.3565 -0.9023
10.5657 0.3080 19.8504 -0.2434 0.3578 0.9015

_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9653
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            85748
_diffrn_reflns_point_group_measured_fraction_full 0.9988
_diffrn_reflns_point_group_measured_fraction_max 0.9653
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         38.01
_diffrn_reflns_theta_min         2.07
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9653
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  48.00   0.50    4.00    --  -22.41  60.00 -64.00   88
  2  ω     14.00  94.00   0.50    4.00    --   22.41  60.00 -64.00  160
  3  ω     29.00  78.00   0.50    4.00    --   22.41  19.00  90.00   98
  4  ω     19.00  93.00   0.50    4.00    --   22.41  57.00  60.00  148
  5  ω     39.00  92.00   0.50    4.00    --   22.41 178.00   0.00  106
  6  ω     45.00  92.00   0.50    4.00    --   22.41 178.00 120.00   94
  7  ω    -26.00   7.00   0.50    4.00    --   22.41   0.00 120.00   66
  8  ω     -7.00  29.00   0.50    4.00    --   22.41 -60.00 156.00   72
  9  ω    -42.00  42.00   0.50    4.00    --   22.41 -77.00 120.00  168
 10  ω    -68.00 -23.00   0.50    4.00    --  -22.41   0.00   0.00   90
 11  ω    -93.00 -11.00   0.50    4.00    --  -22.41 -60.00 156.00  164
 12  ω    -85.00 -18.00   0.50    4.00    --  -22.41 -19.00 150.00  134
 13  ω      2.00  27.00   0.50    4.00    --   22.41 -19.00-150.00   50
 14  ω    -71.00 -25.00   0.50    4.00    --  -22.41   0.00-180.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0324919000
_diffrn_orient_matrix_UB_12      -0.0176534000
_diffrn_orient_matrix_UB_13      -0.0292817000
_diffrn_orient_matrix_UB_21      0.0338647000
_diffrn_orient_matrix_UB_22      0.0483425000
_diffrn_orient_matrix_UB_23      -0.0007484000
_diffrn_orient_matrix_UB_31      0.0464965000
_diffrn_orient_matrix_UB_32      -0.0228779000
_diffrn_orient_matrix_UB_33      0.0210216000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                5613
_reflns_number_total             7013
_reflns_odcompleteness_completeness 90.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.3272
_refine_diff_density_min         -2.0517
_refine_diff_density_rms         0.2280
_refine_ls_d_res_high            0.5770
_refine_ls_d_res_low             9.8354
_refine_ls_extinction_coef       0.00105(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0425
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     336
_refine_ls_number_reflns         7013
_refine_ls_number_restraints     286
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.0208
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+11.6634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0631
_refine_special_details          
;
Refinement using NoSpherA2, an implementation of
 NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. DOI 10.1039/D0SC05526C - 2020
NoSpherA2 implementation of HAR makes use of
 tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fregment can be embedded in an electrostatic crystal field by employing cluster charges.
The following options were used:
   SOFTWARE:       ORCA
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         PBE
   BASIS SET:      x2c-SVP
   CHARGE:         0
   MULTIPLICITY:   1
   RELATIVISTIC:   DKH2
   DATE:           2021-07-16_18-12-40
;
_olex2_refinement_description    
;
1. Restrained distances
 S1-H1
 1.32 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(H1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
3. Rigid body (RIGU) restrains
 H1, S1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N1, C1, C2, H2, C3, C4, C5, H5, C6, H6, C7, H7, C8, C9, H9, C10, H10a, H10b,
 H10c, C11, H11a, H11b, H11c, C12, H12, C13, H13a, H13b, H13c, C14, H14a, H14b,
 H14c
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 C2, C2, H2, H2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.02
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Au1 Au 0.25 0.25 0.224835(12) 0.01117(12) Uani 1.000000 2 S T P
S1 S 0.25 0.25 0.34090(9) 0.0273(5) Uani 1.000000 2 DS TU P
H1 H 0.25 0.25 0.4080(5) 0.021(4) Uani 1.000000 2 DS TU P
N1 N 0.28050(17) 0.16902(14) 0.08114(9) 0.0123(3) Uani 1.000000 1 . U .
C1 C 0.25 0.25 0.12357(13) 0.0111(4) Uani 1.000000 2 S TU P
C2 C 0.2703(2) 0.19890(18) 0.01350(10) 0.0161(4) Uani 1.000000 1 . U .
H2 H 0.293(6) 0.144(4) -0.0270(19) 0.08(2) Uani 1.000000 1 . U .
C3 C 0.3236(2) 0.06754(16) 0.10519(11) 0.0130(3) Uani 1.000000 1 . U .
C4 C 0.4521(2) 0.05347(18) 0.11392(12) 0.0168(4) Uani 1.000000 1 . U .
C5 C 0.4929(2) -0.0435(2) 0.13997(15) 0.0235(5) Uani 1.000000 1 . U .
H5 H 0.591(3) -0.056(3) 0.147(2) 0.034(10) Uani 1.000000 1 . U .
C6 C 0.4080(3) -0.1222(2) 0.15765(17) 0.0271(5) Uani 1.000000 1 . U .
H6 H 0.438(4) -0.199(3) 0.178(3) 0.065(16) Uani 1.000000 1 . U .
C7 C 0.2806(3) -0.1061(2) 0.14774(17) 0.0263(5) Uani 1.000000 1 . U .
H7 H 0.212(4) -0.166(3) 0.161(2) 0.042(11) Uani 1.000000 1 . U .
C8 C 0.2352(2) -0.01114(17) 0.12051(12) 0.0174(4) Uani 1.000000 1 . U .
C9 C 0.0967(2) 0.0034(2) 0.10921(14) 0.0212(4) Uani 1.000000 1 . U .
H9 H 0.079(3) 0.074(3) 0.0793(18) 0.022(4) Uani 1.000000 1 . U .
C10 C 0.0431(3) -0.0865(2) 0.06530(16) 0.0273(5) Uani 1.000000 1 . U .
H10a H 0.092(4) -0.087(3) 0.0179(19) 0.032(5) Uani 1.000000 1 . U .
H10b H 0.063(4) -0.163(3) 0.0899(19) 0.031(5) Uani 1.000000 1 . U .
H10c H -0.059(4) -0.071(3) 0.053(2) 0.031(5) Uani 1.000000 1 . U .
C11 C 0.0269(3) 0.0110(3) 0.17674(18) 0.0319(6) Uani 1.000000 1 . U .
H11a H 0.032(4) -0.064(3) 0.204(2) 0.033(5) Uani 1.000000 1 . U .
H11b H 0.065(4) 0.071(3) 0.211(2) 0.033(5) Uani 1.000000 1 . U .
H11c H -0.073(4) 0.023(3) 0.171(2) 0.038(5) Uani 1.000000 1 . U .
C12 C 0.5444(2) 0.1414(2) 0.09870(14) 0.0220(4) Uani 1.000000 1 . U .
H12 H 0.501(3) 0.206(3) 0.0684(19) 0.025(5) Uani 1.000000 1 . U .
C13 C 0.5882(3) 0.1934(3) 0.16487(16) 0.0278(6) Uani 1.000000 1 . U .
H13a H 0.648(3) 0.135(3) 0.194(2) 0.029(5) Uani 1.000000 1 . U .
H13b H 0.643(3) 0.267(3) 0.152(2) 0.030(5) Uani 1.000000 1 . U .
H13c H 0.511(3) 0.215(3) 0.198(2) 0.030(5) Uani 1.000000 1 . U .
C14 C 0.6553(3) 0.1022(3) 0.0570(2) 0.0378(8) Uani 1.000000 1 . U .
H14a H 0.703(4) 0.040(4) 0.078(2) 0.045(5) Uani 1.000000 1 . U .
H14b H 0.614(4) 0.067(4) 0.010(2) 0.042(5) Uani 1.000000 1 . U .
H14c H 0.721(4) 0.169(4) 0.041(2) 0.043(5) Uani 1.000000 1 . U .

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Au1 -0.0 -0.0 -0.00000000(6) -0.0 0.00000002(5) -0.0 -0.0 -0.00000001(5) -0.0
0.00000000(2)
S1 -0.0 -0.0 -0.00000001(6) -0.0 0.00000002(5) -0.0 -0.0 -0.00000001(5) -0.0
0.00000001(2)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Au1 -0.000000002(18) 0.000000006(11) -0.0 -0.000000000(6) -0.0 0.0000000008(13)
-0.000000004(8) -0.0 -0.0000000001(13) -0.0 0.000000002(11) -0.0
-0.0000000006(10) -0.0 -0.0000000001(8)
S1 -0.000000001(18) 0.000000033(11) -0.0 -0.000000029(6) -0.0 0.0000000028(13)
-0.000000005(8) -0.0 0.0000000002(12) -0.0 0.000000010(11) -0.0
0.0000000022(10) -0.0 -0.0000000009(8)


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 2.2831(18) . ?
Au1 C1 1.992(3) . ?
S1 H1 1.320(10) . ?
N1 C1 1.358(2) 4 ?
N1 C2 1.387(3) . ?
N1 C3 1.439(3) . ?
C2 C2 1.359(5) 4 ?
C2 H2 1.08(4) . ?
C3 C4 1.402(3) . ?
C3 C8 1.405(3) . ?
C4 C5 1.395(4) . ?
C4 C12 1.517(3) . ?
C5 H5 1.07(4) . ?
C5 C6 1.390(4) . ?
C6 H6 1.09(4) . ?
C6 C7 1.396(4) . ?
C7 H7 1.08(4) . ?
C7 C8 1.398(3) . ?
C8 C9 1.514(3) . ?
C9 H9 1.08(3) . ?
C9 C10 1.535(4) . ?
C9 C11 1.528(4) . ?
C10 H10a 1.07(4) . ?
C10 H10b 1.10(4) . ?
C10 H10c 1.14(4) . ?
C11 H11a 1.09(4) . ?
C11 H11b 1.09(4) . ?
C11 H11c 1.09(4) . ?
C12 H12 1.11(4) . ?
C12 C13 1.530(4) . ?
C12 C14 1.528(4) . ?
C13 H13a 1.13(4) . ?
C13 H13b 1.12(4) . ?
C13 H13c 1.09(4) . ?
C14 H14a 1.02(5) . ?
C14 H14b 1.12(4) . ?
C14 H14c 1.14(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
C1 Au1 S1 180.0 . . ?
H1 S1 Au1 180.0 . . ?
C2 N1 C1 111.51(18) . 4 ?
C3 N1 C1 122.86(17) . 4 ?
C3 N1 C2 125.56(18) . . ?
N1 C1 Au1 127.92(11) . . ?
N1 C1 Au1 127.92(11) 4 . ?
N1 C1 N1 104.2(2) . 4 ?
C2 C2 N1 106.40(12) 4 . ?
H2 C2 N1 121(2) . . ?
C4 C3 N1 117.96(19) . . ?
C8 C3 N1 118.67(19) . . ?
C8 C3 C4 123.3(2) . . ?
C5 C4 C3 117.7(2) . . ?
C12 C4 C3 121.8(2) . . ?
C12 C4 C5 120.5(2) . . ?
H5 C5 C4 119(2) . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 120(2) . . ?
H6 C6 C5 122(2) . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 118(2) . . ?
H7 C7 C6 122(2) . . ?
C8 C7 C6 121.3(2) . . ?
C8 C7 H7 117(2) . . ?
C7 C8 C3 116.7(2) . . ?
C9 C8 C3 123.1(2) . . ?
C9 C8 C7 120.1(2) . . ?
H9 C9 C8 110.4(17) . . ?
C10 C9 C8 111.2(2) . . ?
C10 C9 H9 103.7(19) . . ?
C11 C9 C8 111.2(2) . . ?
C11 C9 H9 109.6(19) . . ?
C11 C9 C10 110.5(2) . . ?
H10a C10 C9 108(2) . . ?
H10b C10 C9 109(2) . . ?
H10b C10 H10a 106(3) . . ?
H10c C10 C9 111(2) . . ?
H10c C10 H10a 106(3) . . ?
H10c C10 H10b 116(3) . . ?
H11a C11 C9 110(2) . . ?
H11b C11 C9 113(2) . . ?
H11b C11 H11a 106(3) . . ?
H11c C11 C9 114(2) . . ?
H11c C11 H11a 103(3) . . ?
H11c C11 H11b 109(3) . . ?
H12 C12 C4 111.5(18) . . ?
C13 C12 C4 110.2(2) . . ?
C13 C12 H12 105.8(19) . . ?
C14 C12 C4 112.3(2) . . ?
C14 C12 H12 106.0(19) . . ?
C14 C12 C13 110.9(2) . . ?
H13a C13 C12 108.7(19) . . ?
H13b C13 C12 109(2) . . ?
H13b C13 H13a 110(3) . . ?
H13c C13 C12 113(2) . . ?
H13c C13 H13a 107(3) . . ?
H13c C13 H13b 109(3) . . ?
H14a C14 C12 115(2) . . ?
H14b C14 C12 105(2) . . ?
H14b C14 H14a 103(3) . . ?
H14c C14 C12 113(2) . . ?
H14c C14 H14a 112(3) . . ?
H14c C14 H14b 108(3) . . ?

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 C1 N1 C2 -179.53(15) . . 4 4 ?
Au1 C1 N1 C2 -179.53(15) . . . . ?
Au1 C1 N1 C3 -2.35(10) . . . . ?
Au1 C1 N1 C3 -2.35(10) . . 4 4 ?
N1 C1 N1 C2 0.47(15) 4 . . . ?
N1 C1 N1 C3 177.65(10) 4 . . . ?
N1 C2 C2 N1 1.45(11) . . 4 4 ?
N1 C3 C4 C5 177.3(2) . . . . ?
N1 C3 C4 C12 -0.1(2) . . . . ?
N1 C3 C8 C7 -176.1(2) . . . . ?
N1 C3 C8 C9 3.6(2) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C3 C4 C12 C13 102.3(3) . . . . ?
C3 C4 C12 C14 -133.6(3) . . . . ?
C3 C8 C7 C6 -1.4(3) . . . . ?
C3 C8 C9 C10 125.6(3) . . . . ?
C3 C8 C9 C11 -110.7(3) . . . . ?
C4 C5 C6 C7 1.8(3) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
C6 C7 C8 C9 178.9(3) . . . . ?
C7 C8 C9 C10 -54.7(3) . . . . ?
C7 C8 C9 C11 68.9(3) . . . . ?

