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

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

data_em_31_2
_database_code_depnum_ccdc_archive 'CCDC 2120383'
loop_
_audit_author_name
_audit_author_address
'Min Peng'
;Ghent University
Belgium
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_audit_creation_date             2021-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H45 Au N4), C H2 Cl2'
_chemical_formula_sum            'C73 H92 Au2 Cl2 N8'
_chemical_formula_weight         1546.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C73 H92 Au2 Cl2 N8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.2796(2)
_cell_length_b                   18.0093(2)
_cell_length_c                   28.1639(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.6310(10)
_cell_angle_gamma                90
_cell_volume                     7140.71(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14326
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.4510
_cell_measurement_theta_min      3.1560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.643
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             3112
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 1 -6 0.0235
8 -1 6 0.0095
0 -12 -1 0.0525
1 12 2 0.0350
7 -2 -14 0.0161
-7 2 14 0.0161

_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.032
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
-8.0428 1.0722 -6.1696 -0.2175 -0.0182 0.9759
8.0428 -1.0722 6.1696 0.2175 0.0182 -0.9759
-0.1852 -11.6605 -1.1456 -0.9630 -0.0761 -0.2585
0.7029 11.5985 1.5432 0.9776 0.0773 0.1959
7.0469 -1.9842 -13.6200 -0.1682 0.9019 -0.3978
-7.0469 1.9842 13.6200 0.1682 -0.9019 0.3978

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            65277
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.847
_diffrn_reflns_theta_min         2.925
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00   14.00    --  -41.68  38.00 -60.00   99
  2  ω   -115.00 -14.00   1.00   14.00    --  -41.68 -57.00 150.00  101
  3  ω    -38.00  83.00   1.00   14.00    --   41.68 -19.00 150.00  121
  4  ω     77.00 178.00   1.00   55.00    --  106.01  61.00  30.00  101
  5  ω     33.00 103.00   1.00   55.00    --  106.01-125.00 150.00   70
  6  ω     80.00 178.00   1.00   55.00    --  106.01  45.00 -60.00   98
  7  ω     23.00 107.00   1.00   55.00    --  106.01 -94.00-180.00   84
  8  ω     30.00 130.00   1.00   55.00    --  106.01 -77.00-120.00  100
  9  ω    103.00 178.00   1.00   55.00    --  106.01  77.00 -90.00   75
 10  ω   -106.00 -14.00   1.00   14.00    --  -41.68 -57.00  30.00   92
 11  ω    -87.00  -6.00   1.00   14.00    --  -41.68 125.00  30.00   81
 12  ω   -115.00 -14.00   1.00   14.00    --  -41.68 -57.00 -90.00  101
 13  ω     80.00 178.00   1.00   55.00    --  106.01  45.00   0.00   98
 14  ω     96.00 178.00   1.00   55.00    --  106.01  61.00  90.00   82
 15  ω     33.00  83.00   1.00   55.00    --  106.01-125.00  90.00   50
 16  ω     77.00 108.00   1.00   55.00    --  106.01  61.00-120.00   31
 17  ω     53.00 178.00   1.00   55.00    --  106.01  15.00-150.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0267455000
_diffrn_orient_matrix_UB_12      0.0807449000
_diffrn_orient_matrix_UB_13      0.0144214000
_diffrn_orient_matrix_UB_21      0.0398320000
_diffrn_orient_matrix_UB_22      0.0105257000
_diffrn_orient_matrix_UB_23      -0.0471459000
_diffrn_orient_matrix_UB_31      -0.0982979000
_diffrn_orient_matrix_UB_32      0.0262354000
_diffrn_orient_matrix_UB_33      -0.0254739000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9604
_reflns_number_total             14224
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.665
_refine_diff_density_min         -2.152
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         14224
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1403
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C52, C53, C54, C55, C56, C57, C58, C59, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C46(H46), C49(H49), C58(H58), C61(H61)
3.b Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C28(H28), C30(H30), C33(H33), C38(H38), C39(H39), C42(H42), C43(H43), C44(H44),
  C54(H54), C55(H55), C56(H56), C64(H64), C66(H66), C69(H69)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C)
;
_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 0.24546(2) 0.29051(2) 0.63676(2) 0.02416(9) Uani 1 1 d . . . . .
N1 N 0.1352(4) 0.4307(3) 0.6253(2) 0.0262(13) Uani 1 1 d . . . . .
N2 N 0.0396(4) 0.3401(3) 0.6311(2) 0.0242(12) Uani 1 1 d . . . . .
N3 N 0.3684(5) 0.2333(3) 0.6415(3) 0.0309(14) Uani 1 1 d . . . . .
N4 N 0.4800(5) 0.1425(4) 0.6542(3) 0.0379(16) Uani 1 1 d . . . . .
C1 C 0.1328(5) 0.3560(4) 0.6308(3) 0.0247(15) Uani 1 1 d . . . . .
C2 C -0.0147(5) 0.4037(4) 0.6240(3) 0.0304(16) Uani 1 1 d . . . . .
H2 H -0.081544 0.406959 0.622331 0.037 Uiso 1 1 calc R . . . .
C3 C 0.0450(5) 0.4603(4) 0.6197(3) 0.0308(17) Uani 1 1 d . . . . .
H3 H 0.028145 0.510971 0.614006 0.037 Uiso 1 1 calc R . . . .
C4 C 0.0001(5) 0.2668(4) 0.6336(3) 0.0246(15) Uani 1 1 d . . . . .
C5 C -0.0198(6) 0.2262(4) 0.5915(3) 0.0372(19) Uani 1 1 d . . . . .
C6 C -0.0610(7) 0.1554(5) 0.5955(4) 0.052(3) Uani 1 1 d . . . . .
H6 H -0.073068 0.124190 0.567998 0.063 Uiso 1 1 calc R . . . .
C7 C -0.0837(7) 0.1312(5) 0.6379(5) 0.057(3) Uani 1 1 d . . . . .
H7 H -0.112766 0.084008 0.639107 0.069 Uiso 1 1 calc R . . . .
C8 C -0.0654(7) 0.1734(5) 0.6786(4) 0.049(2) Uani 1 1 d . . . . .
H8 H -0.081144 0.155309 0.707983 0.058 Uiso 1 1 calc R . . . .
C9 C -0.0239(6) 0.2427(5) 0.6769(3) 0.0383(19) Uani 1 1 d . . . . .
C10 C -0.0103(8) 0.2940(6) 0.7219(4) 0.056(3) Uani 1 1 d . . . . .
H10 H -0.021277 0.346067 0.709863 0.067 Uiso 1 1 calc R . . . .
C11 C -0.0815(9) 0.2793(8) 0.7555(4) 0.078(4) Uani 1 1 d . . . . .
H11A H -0.146202 0.282713 0.737338 0.117 Uiso 1 1 calc GR . . . .
H11B H -0.073127 0.316233 0.781419 0.117 Uiso 1 1 calc GR . . . .
H11C H -0.071033 0.229471 0.769362 0.117 Uiso 1 1 calc GR . . . .
C12 C 0.0894(9) 0.2906(8) 0.7485(5) 0.079(4) Uani 1 1 d . . . . .
H12A H 0.106913 0.238750 0.755907 0.119 Uiso 1 1 calc GR . . . .
H12B H 0.094205 0.318924 0.778495 0.119 Uiso 1 1 calc GR . . . .
H12C H 0.132575 0.311871 0.728453 0.119 Uiso 1 1 calc GR . . . .
C13 C 0.0010(7) 0.2561(5) 0.5438(3) 0.045(2) Uani 1 1 d . . . . .
H13 H 0.034425 0.304803 0.550123 0.053 Uiso 1 1 calc R . . . .
C14 C 0.0648(8) 0.2046(6) 0.5210(4) 0.059(3) Uani 1 1 d . . . . .
H14A H 0.124523 0.197080 0.543256 0.089 Uiso 1 1 calc GR . . . .
H14B H 0.078125 0.226615 0.491007 0.089 Uiso 1 1 calc GR . . . .
H14C H 0.032932 0.156646 0.513944 0.089 Uiso 1 1 calc GR . . . .
C15 C -0.0923(8) 0.2698(6) 0.5084(4) 0.059(3) Uani 1 1 d . . . . .
H15A H -0.127763 0.223181 0.502804 0.088 Uiso 1 1 calc GR . . . .
H15B H -0.077649 0.288540 0.477822 0.088 Uiso 1 1 calc GR . . . .
H15C H -0.130831 0.306524 0.522196 0.088 Uiso 1 1 calc GR . . . .
C16 C 0.2188(5) 0.4715(4) 0.6216(3) 0.0297(17) Uani 1 1 d . . . . .
C17 C 0.2712(5) 0.5024(4) 0.6647(3) 0.0362(19) Uani 1 1 d . . . . .
C18 C 0.3495(6) 0.5455(5) 0.6582(5) 0.055(3) Uani 1 1 d . . . . .
H18 H 0.388860 0.565413 0.685765 0.066 Uiso 1 1 calc R . . . .
C19 C 0.3714(7) 0.5598(6) 0.6144(5) 0.064(3) Uani 1 1 d . . . . .
H19 H 0.423690 0.591325 0.611726 0.077 Uiso 1 1 calc R . . . .
C20 C 0.3200(7) 0.5300(5) 0.5739(4) 0.053(3) Uani 1 1 d . . . . .
H20 H 0.337461 0.540174 0.543425 0.063 Uiso 1 1 calc R . . . .
C21 C 0.2412(6) 0.4841(4) 0.5765(4) 0.042(2) Uani 1 1 d . . . . .
C22 C 0.1850(8) 0.4497(6) 0.5316(4) 0.052(2) Uani 1 1 d . . . . .
H22 H 0.129833 0.423003 0.541337 0.062 Uiso 1 1 calc R . . . .
C23 C 0.1448(11) 0.5079(9) 0.4936(5) 0.095(5) Uani 1 1 d . . . . .
H23A H 0.106452 0.543994 0.507988 0.143 Uiso 1 1 calc GR . . . .
H23B H 0.105005 0.483217 0.466418 0.143 Uiso 1 1 calc GR . . . .
H23C H 0.197255 0.533645 0.482153 0.143 Uiso 1 1 calc GR . . . .
C24 C 0.2433(10) 0.3925(9) 0.5092(5) 0.090(5) Uani 1 1 d . . . . .
H24A H 0.299902 0.416436 0.500766 0.135 Uiso 1 1 calc GR . . . .
H24B H 0.204800 0.371923 0.480104 0.135 Uiso 1 1 calc GR . . . .
H24C H 0.262501 0.352516 0.532357 0.135 Uiso 1 1 calc GR . . . .
C25 C 0.2462(7) 0.4884(6) 0.7138(4) 0.050(2) Uani 1 1 d . . . . .
H25 H 0.184467 0.460995 0.709631 0.059 Uiso 1 1 calc R . . . .
C26 C 0.3214(10) 0.4412(8) 0.7445(5) 0.087(4) Uani 1 1 d . . . . .
H26A H 0.336350 0.398118 0.725882 0.130 Uiso 1 1 calc GR . . . .
H26B H 0.297357 0.424181 0.773280 0.130 Uiso 1 1 calc GR . . . .
H26C H 0.378970 0.470845 0.754239 0.130 Uiso 1 1 calc GR . . . .
C27 C 0.2341(10) 0.5625(7) 0.7397(6) 0.088(5) Uani 1 1 d . . . . .
H27A H 0.295871 0.587232 0.747692 0.132 Uiso 1 1 calc GR . . . .
H27B H 0.208796 0.552655 0.769381 0.132 Uiso 1 1 calc GR . . . .
H27C H 0.189989 0.594592 0.718579 0.132 Uiso 1 1 calc GR . . . .
C28 C 0.3902(6) 0.1611(4) 0.6521(3) 0.0317(17) Uani 1 1 d . . . . .
H28 H 0.343482 0.126124 0.657769 0.038 Uiso 1 1 calc R . . . .
C29 C 0.4532(5) 0.2643(4) 0.6350(3) 0.0278(16) Uani 1 1 d . . . . .
C30 C 0.4762(5) 0.3357(4) 0.6221(3) 0.0311(17) Uani 1 1 d . . . . .
H30 H 0.429077 0.373373 0.616634 0.037 Uiso 1 1 calc R . . . .
C31 C 0.5694(6) 0.3505(5) 0.6173(3) 0.0344(18) Uani 1 1 d . . . . .
C32 C 0.6393(6) 0.2950(5) 0.6257(3) 0.0369(18) Uani 1 1 d . . . . .
C33 C 0.6162(5) 0.2237(5) 0.6393(3) 0.0350(19) Uani 1 1 d . . . . .
H33 H 0.663884 0.186530 0.645554 0.042 Uiso 1 1 calc R . . . .
C34 C 0.5223(5) 0.2075(4) 0.6435(3) 0.0293(16) Uani 1 1 d . . . . .
C35 C 0.5965(7) 0.4284(5) 0.6016(4) 0.049(2) Uani 1 1 d . . . . .
H35A H 0.609804 0.426096 0.568608 0.074 Uiso 1 1 calc GR . . . .
H35B H 0.653086 0.445807 0.623288 0.074 Uiso 1 1 calc GR . . . .
H35C H 0.543738 0.462723 0.602874 0.074 Uiso 1 1 calc GR . . . .
C36 C 0.7414(6) 0.3120(6) 0.6216(3) 0.044(2) Uani 1 1 d . . . . .
H36A H 0.744956 0.327541 0.588621 0.066 Uiso 1 1 calc GR . . . .
H36B H 0.780278 0.267400 0.629538 0.066 Uiso 1 1 calc GR . . . .
H36C H 0.765121 0.351940 0.644032 0.066 Uiso 1 1 calc GR . . . .
Au2 Au 0.27840(2) 0.79061(2) 0.62171(2) 0.02496(9) Uani 1 1 d . . . . .
N5 N 0.3914(4) 0.9288(3) 0.6324(2) 0.0278(13) Uani 1 1 d . . . . .
N6 N 0.4821(4) 0.8386(3) 0.6190(2) 0.0233(12) Uani 1 1 d . . . . .
N7 N 0.1561(5) 0.7342(3) 0.6189(3) 0.0333(15) Uani 1 1 d . . . . .
N8 N 0.0483(5) 0.6405(4) 0.6136(3) 0.052(2) Uani 1 1 d . . . . .
C37 C 0.3930(5) 0.8544(4) 0.6247(3) 0.0281(16) Uani 1 1 d . . . . .
C38 C 0.4811(6) 0.9584(5) 0.6323(3) 0.0358(18) Uani 1 1 d . . . . .
H38 H 0.499027 1.008978 0.637326 0.043 Uiso 1 1 calc R . . . .
C39 C 0.5374(6) 0.9027(4) 0.6238(3) 0.0347(18) Uani 1 1 d . . . . .
H39 H 0.602847 0.906108 0.621434 0.042 Uiso 1 1 calc R . . . .
C40 C 0.3106(5) 0.9693(4) 0.6427(3) 0.0292(17) Uani 1 1 d . . . . .
C41 C 0.2984(5) 0.9767(4) 0.6905(3) 0.0310(17) Uani 1 1 d . . . . .
C42 C 0.2217(6) 1.0182(5) 0.7000(4) 0.042(2) Uani 1 1 d . . . . .
H42 H 0.211537 1.024685 0.732267 0.051 Uiso 1 1 calc R . . . .
C43 C 0.1599(6) 1.0503(5) 0.6623(4) 0.045(2) Uani 1 1 d . . . . .
H43 H 0.106897 1.077882 0.669010 0.054 Uiso 1 1 calc R . . . .
C44 C 0.1739(6) 1.0430(5) 0.6155(4) 0.041(2) Uani 1 1 d . . . . .
H44 H 0.130937 1.066468 0.590659 0.049 Uiso 1 1 calc R . . . .
C45 C 0.2495(6) 1.0020(5) 0.6035(3) 0.0332(17) Uani 1 1 d . . . . .
C46 C 0.2657(7) 0.9923(5) 0.5527(3) 0.046(2) Uani 1 1 d . . . . .
H46 H 0.324568 0.961804 0.553664 0.055 Uiso 1 1 calc R . . . .
C47 C 0.2827(10) 1.0663(6) 0.5306(5) 0.077(4) Uani 1 1 d . . . . .
H47A H 0.226878 1.098037 0.530200 0.115 Uiso 1 1 calc GR . . . .
H47B H 0.293998 1.058718 0.497541 0.115 Uiso 1 1 calc GR . . . .
H47C H 0.338341 1.090164 0.549604 0.115 Uiso 1 1 calc GR . . . .
C48 C 0.1857(12) 0.9518(8) 0.5220(4) 0.107(6) Uani 1 1 d . . . . .
H48A H 0.179237 0.902147 0.535394 0.160 Uiso 1 1 calc GR . . . .
H48B H 0.199251 0.947226 0.489156 0.160 Uiso 1 1 calc GR . . . .
H48C H 0.126487 0.979460 0.521467 0.160 Uiso 1 1 calc GR . . . .
C49 C 0.3645(6) 0.9388(5) 0.7317(3) 0.040(2) Uani 1 1 d . . . . .
H49 H 0.417638 0.915616 0.717839 0.048 Uiso 1 1 calc R . . . .
C50 C 0.3147(7) 0.8783(5) 0.7537(3) 0.050(2) Uani 1 1 d . . . . .
H50A H 0.261952 0.899433 0.767475 0.075 Uiso 1 1 calc GR . . . .
H50B H 0.359379 0.853963 0.779142 0.075 Uiso 1 1 calc GR . . . .
H50C H 0.290009 0.841850 0.728914 0.075 Uiso 1 1 calc GR . . . .
C51 C 0.4081(8) 0.9950(6) 0.7697(4) 0.055(3) Uani 1 1 d . . . . .
H51A H 0.438538 1.034902 0.754202 0.082 Uiso 1 1 calc GR . . . .
H51B H 0.455555 0.970133 0.793607 0.082 Uiso 1 1 calc GR . . . .
H51C H 0.358093 1.015865 0.785634 0.082 Uiso 1 1 calc GR . . . .
C52 C 0.5191(6) 0.7663(4) 0.6103(3) 0.0321(14) Uani 1 1 d . U . . .
C53 C 0.5097(7) 0.7434(5) 0.5627(3) 0.0451(16) Uani 1 1 d . U . . .
C54 C 0.5489(8) 0.6774(6) 0.5528(5) 0.060(2) Uani 1 1 d . U . . .
H54 H 0.542187 0.660629 0.520439 0.072 Uiso 1 1 calc R . . . .
C55 C 0.5972(8) 0.6354(6) 0.5885(5) 0.066(2) Uani 1 1 d . U . . .
H55 H 0.625821 0.590323 0.580698 0.079 Uiso 1 1 calc R . . . .
C56 C 0.6056(7) 0.6565(5) 0.6355(5) 0.057(2) Uani 1 1 d . U . . .
H56 H 0.638341 0.625392 0.660033 0.069 Uiso 1 1 calc R . . . .
C57 C 0.5657(6) 0.7250(5) 0.6482(4) 0.0398(15) Uani 1 1 d . U . . .
C58 C 0.5736(8) 0.7502(6) 0.6996(4) 0.059(2) Uani 1 1 d . U . . .
H58 H 0.570258 0.805670 0.699684 0.071 Uiso 1 1 calc R . . . .
C59 C 0.6720(9) 0.7270(9) 0.7287(5) 0.090(4) Uani 1 1 d . U . . .
H59A H 0.673916 0.672960 0.732861 0.134 Uiso 1 1 calc GR . . . .
H59B H 0.681475 0.751062 0.760340 0.134 Uiso 1 1 calc GR . . . .
H59C H 0.722496 0.742373 0.711118 0.134 Uiso 1 1 calc GR . . . .
C60 C 0.4929(8) 0.7209(6) 0.7231(4) 0.057(2) Uani 1 1 d . U . . .
H60A H 0.432136 0.732299 0.702517 0.086 Uiso 1 1 calc GR . . . .
H60B H 0.494917 0.744541 0.754561 0.086 Uiso 1 1 calc GR . . . .
H60C H 0.499301 0.667051 0.727208 0.086 Uiso 1 1 calc GR . . . .
C61 C 0.4562(9) 0.7896(7) 0.5215(4) 0.062(2) Uani 1 1 d . U . . .
H61 H 0.438134 0.838286 0.534508 0.075 Uiso 1 1 calc R . . . .
C62 C 0.3658(9) 0.7481(9) 0.4990(4) 0.084(4) Uani 1 1 d . U . . .
H62A H 0.383184 0.701114 0.485259 0.127 Uiso 1 1 calc GR . . . .
H62B H 0.329625 0.778686 0.473540 0.127 Uiso 1 1 calc GR . . . .
H62C H 0.326923 0.738080 0.523835 0.127 Uiso 1 1 calc GR . . . .
C63 C 0.5210(10) 0.8040(10) 0.4836(5) 0.108(5) Uani 1 1 d . U . . .
H63A H 0.574584 0.835359 0.497687 0.162 Uiso 1 1 calc GR . . . .
H63B H 0.484527 0.829080 0.455609 0.162 Uiso 1 1 calc GR . . . .
H63C H 0.545009 0.756537 0.473504 0.162 Uiso 1 1 calc GR . . . .
C64 C 0.1411(6) 0.6615(5) 0.6164(4) 0.046(2) Uani 1 1 d . . . . .
H64 H 0.191084 0.626692 0.616585 0.055 Uiso 1 1 calc R . . . .
C65 C 0.0007(6) 0.7089(5) 0.6135(3) 0.0363(18) Uani 1 1 d . . . . .
C66 C -0.0951(6) 0.7238(5) 0.6103(3) 0.038(2) Uani 1 1 d . . . . .
H66 H -0.140283 0.684716 0.607862 0.046 Uiso 1 1 calc R . . . .
C67 C -0.1238(6) 0.7981(5) 0.6108(3) 0.0365(18) Uani 1 1 d . . . . .
C68 C -0.0560(6) 0.8558(5) 0.6137(3) 0.0368(19) Uani 1 1 d . . . . .
C69 C 0.0394(6) 0.8402(4) 0.6161(3) 0.0316(17) Uani 1 1 d . . . . .
H69 H 0.085024 0.878872 0.617671 0.038 Uiso 1 1 calc R . . . .
C70 C 0.0663(5) 0.7668(4) 0.6160(3) 0.0265(15) Uani 1 1 d . . . . .
C71 C -0.2278(6) 0.8154(6) 0.6083(4) 0.053(3) Uani 1 1 d . . . . .
H71A H -0.265095 0.769937 0.600645 0.080 Uiso 1 1 calc GR . . . .
H71B H -0.247306 0.852540 0.583189 0.080 Uiso 1 1 calc GR . . . .
H71C H -0.238693 0.834778 0.639428 0.080 Uiso 1 1 calc GR . . . .
C72 C -0.0891(7) 0.9353(5) 0.6152(5) 0.063(3) Uani 1 1 d . . . . .
H72A H -0.033785 0.968239 0.621433 0.094 Uiso 1 1 calc GR . . . .
H72B H -0.126954 0.940919 0.640999 0.094 Uiso 1 1 calc GR . . . .
H72C H -0.127915 0.948185 0.584288 0.094 Uiso 1 1 calc GR . . . .
Cl1 Cl -0.0105(2) 0.5053(2) 0.74282(11) 0.0745(9) Uani 1 1 d . . . . .
Cl2 Cl -0.1693(2) 0.53662(16) 0.66471(12) 0.0696(8) Uani 1 1 d . . . . .
C73 C -0.0650(8) 0.5723(6) 0.7002(5) 0.072(4) Uani 1 1 d . . . . .
H73A H -0.081216 0.617130 0.717563 0.087 Uiso 1 1 calc R . . . .
H73B H -0.019582 0.587149 0.679003 0.087 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N3 2.020(6) . ?
Au1 C1 1.979(7) . ?
N1 C1 1.355(9) . ?
N1 C3 1.379(9) . ?
N1 C16 1.422(9) . ?
N2 C1 1.362(9) . ?
N2 C2 1.378(10) . ?
N2 C4 1.442(9) . ?
N3 C28 1.360(10) . ?
N3 C29 1.373(10) . ?
N4 C28 1.317(10) . ?
N4 C34 1.373(11) . ?
C2 C3 1.347(11) . ?
C4 C5 1.381(11) . ?
C4 C9 1.391(11) . ?
C5 C6 1.416(13) . ?
C5 C13 1.522(14) . ?
C6 C7 1.358(15) . ?
C7 C8 1.364(16) . ?
C8 C9 1.387(13) . ?
C9 C10 1.553(14) . ?
C10 C11 1.524(15) . ?
C10 C12 1.495(15) . ?
C13 C14 1.517(13) . ?
C13 C15 1.544(13) . ?
C16 C17 1.428(12) . ?
C16 C21 1.379(13) . ?
C17 C18 1.397(13) . ?
C17 C25 1.506(14) . ?
C18 C19 1.348(17) . ?
C19 C20 1.360(16) . ?
C20 C21 1.407(12) . ?
C21 C22 1.513(14) . ?
C22 C23 1.539(15) . ?
C22 C24 1.524(15) . ?
C25 C26 1.522(15) . ?
C25 C27 1.545(15) . ?
C29 C30 1.391(11) . ?
C29 C34 1.413(10) . ?
C30 C31 1.386(11) . ?
C31 C32 1.405(12) . ?
C31 C35 1.539(12) . ?
C32 C33 1.394(12) . ?
C32 C36 1.512(11) . ?
C33 C34 1.397(11) . ?
Au2 N7 2.011(7) . ?
Au2 C37 1.989(7) . ?
N5 C37 1.358(9) . ?
N5 C38 1.389(10) . ?
N5 C40 1.434(9) . ?
N6 C37 1.340(10) . ?
N6 C39 1.393(10) . ?
N6 C52 1.441(10) . ?
N7 C64 1.326(11) . ?
N7 C70 1.401(10) . ?
N8 C64 1.368(12) . ?
N8 C65 1.407(12) . ?
C38 C39 1.332(12) . ?
C40 C41 1.394(12) . ?
C40 C45 1.416(12) . ?
C41 C42 1.389(11) . ?
C41 C49 1.528(12) . ?
C42 C43 1.389(13) . ?
C43 C44 1.371(14) . ?
C44 C45 1.396(12) . ?
C45 C46 1.496(13) . ?
C46 C47 1.508(14) . ?
C46 C48 1.502(15) . ?
C49 C50 1.491(13) . ?
C49 C51 1.527(13) . ?
C52 C53 1.388(12) . ?
C52 C57 1.378(12) . ?
C53 C54 1.363(14) . ?
C53 C61 1.524(15) . ?
C54 C55 1.351(17) . ?
C55 C56 1.363(17) . ?
C56 C57 1.429(13) . ?
C57 C58 1.505(15) . ?
C58 C59 1.560(15) . ?
C58 C60 1.516(16) . ?
C61 C62 1.534(15) . ?
C61 C63 1.547(16) . ?
C65 C66 1.383(12) . ?
C65 C70 1.395(11) . ?
C66 C67 1.400(12) . ?
C67 C68 1.413(12) . ?
C67 C71 1.508(11) . ?
C68 C69 1.382(11) . ?
C68 C72 1.509(12) . ?
C69 C70 1.376(11) . ?
Cl1 C73 1.786(13) . ?
Cl2 C73 1.770(13) . ?

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 N3 173.9(3) . . ?
C1 N1 C3 110.9(6) . . ?
C1 N1 C16 124.0(6) . . ?
C3 N1 C16 124.9(6) . . ?
C1 N2 C2 110.5(6) . . ?
C1 N2 C4 125.7(6) . . ?
C2 N2 C4 123.5(6) . . ?
C28 N3 Au1 131.8(6) . . ?
C28 N3 C29 104.0(6) . . ?
C29 N3 Au1 124.1(5) . . ?
C28 N4 C34 103.5(6) . . ?
N1 C1 Au1 124.4(5) . . ?
N1 C1 N2 104.6(6) . . ?
N2 C1 Au1 131.0(5) . . ?
C3 C2 N2 107.1(6) . . ?
C2 C3 N1 106.8(6) . . ?
C5 C4 N2 118.0(7) . . ?
C5 C4 C9 122.9(8) . . ?
C9 C4 N2 118.9(7) . . ?
C4 C5 C6 115.8(9) . . ?
C4 C5 C13 121.9(7) . . ?
C6 C5 C13 122.3(8) . . ?
C7 C6 C5 121.5(10) . . ?
C6 C7 C8 121.3(9) . . ?
C7 C8 C9 119.6(9) . . ?
C4 C9 C10 121.0(8) . . ?
C8 C9 C4 118.7(9) . . ?
C8 C9 C10 120.2(8) . . ?
C11 C10 C9 113.4(9) . . ?
C12 C10 C9 111.2(10) . . ?
C12 C10 C11 111.1(9) . . ?
C5 C13 C15 110.5(9) . . ?
C14 C13 C5 112.1(8) . . ?
C14 C13 C15 109.9(8) . . ?
N1 C16 C17 117.8(7) . . ?
C21 C16 N1 118.7(8) . . ?
C21 C16 C17 123.3(8) . . ?
C16 C17 C25 123.0(7) . . ?
C18 C17 C16 115.0(9) . . ?
C18 C17 C25 122.1(9) . . ?
C19 C18 C17 122.7(11) . . ?
C18 C19 C20 121.1(10) . . ?
C19 C20 C21 120.8(11) . . ?
C16 C21 C20 117.1(10) . . ?
C16 C21 C22 122.0(8) . . ?
C20 C21 C22 120.9(10) . . ?
C21 C22 C23 112.7(10) . . ?
C21 C22 C24 111.9(9) . . ?
C24 C22 C23 109.8(11) . . ?
C17 C25 C26 111.3(9) . . ?
C17 C25 C27 110.6(10) . . ?
C26 C25 C27 109.7(10) . . ?
N4 C28 N3 116.0(7) . . ?
N3 C29 C30 131.4(7) . . ?
N3 C29 C34 106.9(7) . . ?
C30 C29 C34 121.7(7) . . ?
C31 C30 C29 118.4(7) . . ?
C30 C31 C32 120.9(8) . . ?
C30 C31 C35 119.7(7) . . ?
C32 C31 C35 119.4(8) . . ?
C31 C32 C36 120.7(8) . . ?
C33 C32 C31 120.5(8) . . ?
C33 C32 C36 118.9(8) . . ?
C32 C33 C34 119.4(7) . . ?
N4 C34 C29 109.5(7) . . ?
N4 C34 C33 131.4(7) . . ?
C33 C34 C29 119.1(7) . . ?
C37 Au2 N7 175.1(3) . . ?
C37 N5 C38 109.8(6) . . ?
C37 N5 C40 124.7(6) . . ?
C38 N5 C40 125.4(6) . . ?
C37 N6 C39 110.3(6) . . ?
C37 N6 C52 126.5(6) . . ?
C39 N6 C52 123.2(6) . . ?
C64 N7 Au2 129.2(6) . . ?
C64 N7 C70 105.8(7) . . ?
C70 N7 Au2 124.8(5) . . ?
C64 N8 C65 102.7(7) . . ?
N5 C37 Au2 122.8(6) . . ?
N6 C37 Au2 131.6(5) . . ?
N6 C37 N5 105.7(6) . . ?
C39 C38 N5 107.2(7) . . ?
C38 C39 N6 107.0(7) . . ?
C41 C40 N5 118.5(7) . . ?
C41 C40 C45 123.6(7) . . ?
C45 C40 N5 117.8(7) . . ?
C40 C41 C49 122.0(7) . . ?
C42 C41 C40 117.9(8) . . ?
C42 C41 C49 120.1(8) . . ?
C43 C42 C41 119.8(9) . . ?
C44 C43 C42 121.3(8) . . ?
C43 C44 C45 121.9(9) . . ?
C40 C45 C46 121.5(7) . . ?
C44 C45 C40 115.5(8) . . ?
C44 C45 C46 123.0(8) . . ?
C45 C46 C47 110.7(8) . . ?
C45 C46 C48 112.5(9) . . ?
C48 C46 C47 110.5(10) . . ?
C50 C49 C41 111.3(7) . . ?
C50 C49 C51 111.0(8) . . ?
C51 C49 C41 111.3(8) . . ?
C53 C52 N6 116.9(8) . . ?
C57 C52 N6 120.0(8) . . ?
C57 C52 C53 123.0(8) . . ?
C52 C53 C61 121.9(9) . . ?
C54 C53 C52 118.6(10) . . ?
C54 C53 C61 119.5(10) . . ?
C55 C54 C53 120.9(11) . . ?
C54 C55 C56 121.1(11) . . ?
C55 C56 C57 120.7(11) . . ?
C52 C57 C56 115.7(10) . . ?
C52 C57 C58 122.1(8) . . ?
C56 C57 C58 122.2(9) . . ?
C57 C58 C59 109.9(10) . . ?
C57 C58 C60 112.0(9) . . ?
C60 C58 C59 111.3(9) . . ?
C53 C61 C62 109.2(10) . . ?
C53 C61 C63 109.5(11) . . ?
C62 C61 C63 110.8(10) . . ?
N7 C64 N8 115.0(8) . . ?
C66 C65 N8 130.0(8) . . ?
C66 C65 C70 120.4(8) . . ?
C70 C65 N8 109.6(7) . . ?
C65 C66 C67 118.3(7) . . ?
C66 C67 C68 120.3(7) . . ?
C66 C67 C71 118.9(8) . . ?
C68 C67 C71 120.7(8) . . ?
C67 C68 C72 119.0(7) . . ?
C69 C68 C67 120.8(8) . . ?
C69 C68 C72 120.2(8) . . ?
C70 C69 C68 118.0(7) . . ?
C65 C70 N7 106.8(7) . . ?
C69 C70 N7 131.0(7) . . ?
C69 C70 C65 122.2(7) . . ?
Cl2 C73 Cl1 111.4(6) . . ?

_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 0.266 0.230 0.496 10.1 0.0 ?
2 0.266 0.270 0.996 10.1 0.0 ?
3 0.500 0.500 0.000 157.3 31.3 ?
4 0.500 0.000 0.500 157.3 31.3 ?
5 0.500 0.000 0.000 29.9 1.6 ?
6 0.500 0.500 0.500 29.9 1.6 ?
7 0.734 0.730 0.004 10.1 0.0 ?
8 0.734 0.770 0.504 10.1 0.0 ?

_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.762
_oxdiff_exptl_absorpt_empirical_full_min 0.532

####################################################################### 
# 
# 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. 
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#######################################################################

data_em_120_3
_database_code_depnum_ccdc_archive 'CCDC 2120384'
loop_
_audit_author_name
_audit_author_address
'Min Peng'
;Ghent University
Belgium
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_audit_creation_date             2021-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H65 Au N4'
_chemical_formula_sum            'C78 H65 Au N4'
_chemical_formula_weight         1255.31
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0142(2)
_cell_length_b                   13.9263(3)
_cell_length_c                   21.1975(5)
_cell_angle_alpha                88.846(2)
_cell_angle_beta                 83.837(2)
_cell_angle_gamma                86.417(2)
_cell_volume                     3226.02(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.8500
_cell_measurement_theta_min      3.1570
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    4.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60247
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.847
_diffrn_reflns_theta_min         3.180
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    3.80    --  -41.68  38.00 -60.00   99
  2  ω   -116.00 -17.00   1.00    3.80    --  -41.68 -38.00 120.00   99
  3  ω    -74.00  34.00   1.00    3.80    --  -41.68  77.00  30.00  108
  4  ω      7.00  34.00   1.00    3.80    --   41.68  83.00-103.60   27
  5  ω      7.00  33.00   1.00    3.80    --   41.68  84.00  98.55   26
  6  ω      7.00  33.00   1.00    3.80    --   41.68  84.00 137.20   26
  7  ω     78.00 178.00   1.00   24.00    --  106.01  30.00-120.00  100
  8  ω     23.00 107.00   1.00   24.00    --  106.01 -94.00  30.00   84
  9  ω     33.00 132.00   1.00   24.00    --  106.01 -45.00-180.00   99
 10  ω     23.00 107.00   1.00   24.00    --  106.01 -94.00-180.00   84
 11  ω     78.00 178.00   1.00   24.00    --  106.01  30.00 150.00  100
 12  ω     33.00 112.00   1.00   24.00    --  106.01-125.00   0.00   79
 13  ω    103.00 178.00   1.00   24.00    --  106.01  77.00 -90.00   75
 14  ω    103.00 178.00   1.00   24.00    --  106.01  77.00   0.00   75
 15  ω    103.00 178.00   1.00   24.00    --  106.01  77.00 -60.00   75
 16  ω     33.00 132.00   1.00   24.00    --  106.01 -45.00 -60.00   99
 17  ω     34.00 120.00   1.00   24.00    --  106.01-135.00 -44.00   86
 18  ω     25.00 107.00   1.00   24.00    --  106.01 -99.00 120.00   82
 19  ω   -116.00 -17.00   1.00    3.80    --  -41.68 -38.00 -60.00   99
 20  ω    -87.00  -6.00   1.00    3.80    --  -41.68 125.00  90.00   81
 21  ω      8.00  42.00   1.00    3.80    --   41.68  82.00 -57.29   34
 22  ω      8.00  42.00   1.00    3.80    --   41.68  82.00  44.79   34
 23  ω      9.00  42.00   1.00    3.80    --   41.68  76.00-148.85   33
 24  ω     80.00 178.00   1.00   24.00    --  106.01  45.00 -60.00   98
 25  ω     77.00 178.00   1.00   24.00    --  106.01  59.00  47.62  101
 26  ω     53.00 178.00   1.00   24.00    --  106.01  15.00  60.00  125
 27  ω     77.00 178.00   1.00   24.00    --  106.01  59.00 -29.33  101
 28  ω     76.00 178.00   1.00   24.00    --  106.01  64.00-104.61  102
 29  ω     76.00 178.00   1.00   24.00    --  106.01  65.00 167.29  102
 30  ω     76.00 178.00   1.00   24.00    --  106.01  65.00   9.35  102
 31  ω     75.00 178.00   1.00   24.00    --  106.01  69.00 127.57  103
 32  ω     75.00 178.00   1.00   24.00    --  106.01  71.00-139.56  103
 33  ω     78.00 178.00   1.00   24.00    --  106.01  54.00  87.57  100
 34  ω   -116.00 -17.00   1.00    3.80    --  -41.68 -38.00-120.00   99
 35  ω   -116.00 -17.00   1.00    3.80    --  -41.68 -38.00   0.00   99
 36  ω      7.00  34.00   1.00    3.80    --   41.68  83.00 169.79   27
 37  ω      8.00  42.00   1.00    3.80    --   41.68  81.00 -86.34   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10523
_reflns_number_total             12847
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.371
_refine_diff_density_min         -1.525
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         12847
_refine_ls_number_restraints     532
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0682P)²+1.6265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1276
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18A-C19A = C19A-C20A = C20A-C21A = C21A-C22A = C22A-C23A = C23A-C18A
 1.39 with sigma of 0.01
 C18B-C19B = C19B-C20B = C20B-C21B = C21B-C22B = C22B-C23B = C23B-C18B
 1.39 with sigma of 0.01
 C45-C46 = C46-C47 = C47-C48 = C48-C49 = C49-C50 = C50-C45
 1.39 with sigma of 0.01
 C31A-C32A = C32A-C33A = C33A-C34A = C34A-C35A = C35A-C36A = C36A-C31A
 1.39 with sigma of 0.01
 C31B-C32B = C32B-C33B = C33B-C34B = C34B-C35B = C35B-C36B = C36B-C31B
 1.39 with sigma of 0.01
 C11-C18A = C11-C18B
 1.526 with sigma of 0.01
 C24A-C25A = C24A-C31A
 1.526 with sigma of 0.01
 C25A-C26A = C26A-C27A = C27A-C28A = C28A-C29A = C29A-C30A = C30A-C25A
 1.39 with sigma of 0.01
 C25B-C26B = C26B-C27B = C27B-C28B = C28B-C29B = C29B-C30B = C30B-C25B
 1.39 with sigma of 0.01
 C24B-C25B = C24B-C31B
 1.526 with sigma of 0.01
 C58-C59 = C59-C60 = C60-C61 = C61-C62 = C62-C63 = C63-C58
 1.39 with sigma of 0.01
 C64A-C65A = C65A-C66A = C66A-C67A = C67A-C68A = C68A-C69A = C69A-C64A
 1.39 with sigma of 0.01
 C64B-C65B = C65B-C66B = C66B-C67B = C67B-C68B = C68B-C69B = C69B-C64B
 1.39 with sigma of 0.01
 C57-C64A = C57-C64B
 1.526 with sigma of 0.01
 C31A-C33A = C32A-C34A = C33A-C35A = C34A-C36A = C35A-C31A
 2.4 with sigma of 0.02
 C31B-C33B = C32B-C34B = C33B-C35B = C34B-C36B = C35B-C31B
 2.4 with sigma of 0.02
 C25A-C27A = C26A-C28A = C27A-C29A = C28A-C30A = C29A-C25A
 2.4 with sigma of 0.02
 C25B-C27B = C26B-C28B = C27B-C29B = C28B-C30B = C29B-C25B
 2.4 with sigma of 0.02
 C64A-C66A = C65A-C67A = C66A-C68A = C67A-C69A = C68A-C64A
 2.4 with sigma of 0.02
 C64B-C66B = C65B-C67B = C66B-C68B = C67B-C69B = C68B-C64B
 2.4 with sigma of 0.02
3. Restrained planarity
 C24A, C31A, C32A, C33A, C34A, C35A, C36A
 with sigma of 0.001
 C24A, C31B, C32B, C33B, C34B, C35B, C36B
 with sigma of 0.001
 C25A, C26A, C27A, C28A, C29A, C30A
 with sigma of 0.001
 C25B, C26B, C27B, C28B, C29B, C30B
 with sigma of 0.001
 C64A, C65A, C66A, C67A, C68A, C69A
 with sigma of 0.001
 C64B, C65B, C66B, C67B, C68B, C69B
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
C18B \\sim C19B \\sim C20B \\sim C21B \\sim C22B \\sim C23B: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
C31B \\sim C32B \\sim C33B \\sim C34B \\sim C35B \\sim C36B: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim C30A: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01
C24B \\sim C25B \\sim C26B \\sim C27B \\sim C28B \\sim C29B \\sim C30B: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01
C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
C64A \\sim C65A \\sim C66A \\sim C67A \\sim C68A \\sim C69A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
C64B \\sim C65B \\sim C66B \\sim C67B \\sim C68B \\sim C69B: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C18A) = Uanis(C18B)
Uanis(C19A) = Uanis(C19B)
Uanis(C20A) = Uanis(C20B)
Uanis(C21A) = Uanis(C21B)
Uanis(C22A) = Uanis(C22B)
Uanis(C23A) = Uanis(C23B)
Uanis(C31A) = Uanis(C31B)
Uanis(C32A) = Uanis(C32B)
Uanis(C33A) = Uanis(C33B)
Uanis(C34A) = Uanis(C34B)
Uanis(C35A) = Uanis(C35B)
Uanis(C36A) = Uanis(C36B)
Uanis(C25A) = Uanis(C25B)
Uanis(C26A) = Uanis(C26B)
Uanis(C27A) = Uanis(C27B)
Uanis(C28A) = Uanis(C28B)
Uanis(C29A) = Uanis(C29B)
Uanis(C30A) = Uanis(C30B)
Uanis(C64A) = Uanis(C64B)
Uanis(C65A) = Uanis(C65B)
Uanis(C66A) = Uanis(C66B)
Uanis(C67A) = Uanis(C67B)
Uanis(C68A) = Uanis(C68B)
Uanis(C69A) = Uanis(C69B)
Uanis(C24A) = Uanis(C24B)
5. Others
 Sof(H11A)=Sof(C18B)=Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(H20B)=Sof(C21B)=
 Sof(H21B)=Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=1-FVAR(1)
 Sof(H11)=Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=
 Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=FVAR(1)
 Sof(C24B)=Sof(H24B)=Sof(C25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27B)=
 Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=
 Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(H33B)=Sof(C34B)=Sof(H34B)=Sof(C35B)=
 Sof(H35B)=Sof(C36B)=Sof(H36B)=1-FVAR(2)
 Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=
 Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=
 Sof(H35A)=Sof(C36A)=Sof(H36A)=FVAR(2)
 Sof(H57A)=Sof(C64B)=Sof(C65B)=Sof(H65B)=Sof(C66B)=Sof(H66B)=Sof(C67B)=
 Sof(H67B)=Sof(C68B)=Sof(H68B)=Sof(C69B)=Sof(H69B)=1-FVAR(3)
 Sof(H57)=Sof(C64A)=Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(H66A)=Sof(C67A)=
 Sof(H67A)=Sof(C68A)=Sof(H68A)=Sof(C69A)=Sof(H69A)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C11(H11), C11(H11A), C44(H44), C57(H57), C57(H57A), C24A(H24A), C24B(H24B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C39(H39), C41(H41), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C70(H70), C72(H72), C75(H75), C19A(H19A),
 C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A), C26A(H26A), C27A(H27A),
 C28A(H28A), C29A(H29A), C30A(H30A), C32A(H32A), C33A(H33A), C34A(H34A),
 C35A(H35A), C36A(H36A), C65A(H65A), C66A(H66A), C67A(H67A), C68A(H68A),
 C69A(H69A), C19B(H19B), C20B(H20B), C21B(H21B), C22B(H22B), C23B(H23B),
 C26B(H26B), C27B(H27B), C28B(H28B), C29B(H29B), C30B(H30B), C32B(H32B),
 C33B(H33B), C34B(H34B), C35B(H35B), C36B(H36B), C65B(H65B), C66B(H66B),
 C67B(H67B), C68B(H68B), C69B(H69B)
6.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C43(H43A,H43B,H43C), C77(H77A,H77B,H77C), C78(H78A,H78B,
 H78C)
;
_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 0.36329(2) 0.71235(2) 0.76216(2) 0.04909(8) Uani 1 1 d . . . . .
N1 N 0.6348(3) 0.6985(3) 0.76098(18) 0.0405(8) Uani 1 1 d . . . . .
N2 N 0.5746(4) 0.8344(3) 0.7229(2) 0.0473(9) Uani 1 1 d . . . . .
N3 N 0.1919(3) 0.6685(3) 0.7782(2) 0.0493(10) Uani 1 1 d . . . . .
N4 N -0.0132(4) 0.6730(4) 0.7973(3) 0.0719(14) Uani 1 1 d . . . . .
C1 C 0.5338(4) 0.7510(4) 0.7471(2) 0.0442(10) Uani 1 1 d . . . . .
C2 C 0.7003(4) 0.8349(4) 0.7218(2) 0.0463(10) Uani 1 1 d . . . . .
H2 H 0.749982 0.885686 0.706830 0.056 Uiso 1 1 calc R . . . .
C3 C 0.7388(4) 0.7493(3) 0.7459(2) 0.0429(10) Uani 1 1 d . . . . .
H3 H 0.820709 0.728002 0.751379 0.051 Uiso 1 1 calc R . . . .
C4 C 0.6312(4) 0.6024(3) 0.7872(2) 0.0405(9) Uani 1 1 d . . . . .
C5 C 0.6171(4) 0.5896(3) 0.8527(2) 0.0411(9) Uani 1 1 d . . . . .
C6 C 0.6104(4) 0.4958(3) 0.8764(2) 0.0458(10) Uani 1 1 d . . . . .
H6 H 0.602112 0.485267 0.921073 0.055 Uiso 1 1 calc R . . . .
C7 C 0.6154(4) 0.4174(3) 0.8368(2) 0.0468(10) Uani 1 1 d . . . . .
C8 C 0.6315(5) 0.4335(4) 0.7720(2) 0.0525(11) Uani 1 1 d . . . . .
H8 H 0.636549 0.379940 0.744549 0.063 Uiso 1 1 calc R . . . .
C9 C 0.6405(5) 0.5247(4) 0.7456(2) 0.0512(11) Uani 1 1 d . . . . .
C10 C 0.6016(6) 0.3168(4) 0.8646(3) 0.0603(13) Uani 1 1 d . . . . .
H10A H 0.637515 0.311738 0.905012 0.090 Uiso 1 1 calc GR . . . .
H10B H 0.643896 0.269570 0.834981 0.090 Uiso 1 1 calc GR . . . .
H10C H 0.514654 0.304289 0.871844 0.090 Uiso 1 1 calc GR . . . .
C11 C 0.6074(4) 0.6740(3) 0.8978(2) 0.0447(10) Uani 1 1 d D . . . .
H11 H 0.638934 0.730776 0.872968 0.054 Uiso 0.533(12) 1 calc R . P A 1
H11A H 0.636074 0.730575 0.871768 0.054 Uiso 0.467(12) 1 calc R . P A 2
C12 C 0.4768(5) 0.7022(4) 0.9259(2) 0.0472(11) Uani 1 1 d . . . . .
C13 C 0.3782(5) 0.6496(4) 0.9180(3) 0.0588(13) Uani 1 1 d . . . . .
H13 H 0.390238 0.591927 0.894401 0.071 Uiso 1 1 calc R . . . .
C14 C 0.2618(6) 0.6795(5) 0.9439(3) 0.0720(17) Uani 1 1 d . . . . .
H14 H 0.194645 0.642868 0.937011 0.086 Uiso 1 1 calc R . . . .
C15 C 0.2419(6) 0.7618(5) 0.9797(3) 0.0729(17) Uani 1 1 d . . . . .
H15 H 0.162029 0.780879 0.998433 0.087 Uiso 1 1 calc R . . . .
C16 C 0.3379(6) 0.8150(5) 0.9877(3) 0.0687(16) Uani 1 1 d . . . . .
H16 H 0.324757 0.872633 1.011268 0.082 Uiso 1 1 calc R . . . .
C17 C 0.4561(6) 0.7857(4) 0.9615(3) 0.0584(13) Uani 1 1 d . . . . .
H17 H 0.522831 0.823074 0.968013 0.070 Uiso 1 1 calc R . . . .
C37 C 0.4951(5) 0.9121(4) 0.7018(3) 0.0597(12) Uani 1 1 d . U . . .
C38 C 0.4634(6) 0.9110(5) 0.6401(3) 0.0729(14) Uani 1 1 d . U . . .
C39 C 0.3902(7) 0.9881(6) 0.6201(3) 0.0883(16) Uani 1 1 d . U . . .
H39 H 0.366452 0.988667 0.578353 0.106 Uiso 1 1 calc R . . . .
C40 C 0.3511(8) 1.0644(6) 0.6600(3) 0.0937(16) Uani 1 1 d . U . . .
C41 C 0.3781(7) 1.0597(5) 0.7226(3) 0.0796(15) Uani 1 1 d . U . . .
H41 H 0.346267 1.109582 0.750710 0.096 Uiso 1 1 calc R . . . .
C42 C 0.4511(6) 0.9831(4) 0.7455(3) 0.0636(12) Uani 1 1 d . U . . .
C43 C 0.2697(11) 1.1475(8) 0.6367(4) 0.130(3) Uani 1 1 d . U . . .
H43A H 0.185396 1.141918 0.655872 0.195 Uiso 1 1 calc GR . . . .
H43B H 0.272232 1.145379 0.590404 0.195 Uiso 1 1 calc GR . . . .
H43C H 0.299261 1.208735 0.648905 0.195 Uiso 1 1 calc GR . . . .
C44 C 0.4805(5) 0.9764(4) 0.8137(3) 0.0536(12) Uani 1 1 d . . . . .
H44 H 0.487520 0.906150 0.824278 0.064 Uiso 1 1 calc R . . . .
C45 C 0.6051(5) 1.0133(4) 0.8206(3) 0.0672(13) Uani 1 1 d D U . . .
C46 C 0.6607(5) 1.0798(4) 0.7790(4) 0.0766(14) Uani 1 1 d D U . . .
H46 H 0.618033 1.106222 0.745431 0.092 Uiso 1 1 calc R . . . .
C47 C 0.7773(6) 1.1086(5) 0.7855(4) 0.0881(16) Uani 1 1 d D U . . .
H47 H 0.814388 1.152711 0.755708 0.106 Uiso 1 1 calc R . . . .
C48 C 0.8396(7) 1.0732(5) 0.8352(4) 0.0908(16) Uani 1 1 d D U . . .
H48 H 0.918692 1.093522 0.840282 0.109 Uiso 1 1 calc R . . . .
C49 C 0.7850(6) 1.0075(5) 0.8776(4) 0.0851(15) Uani 1 1 d D U . . .
H49 H 0.826614 0.982801 0.912048 0.102 Uiso 1 1 calc R . . . .
C50 C 0.6696(5) 0.9778(5) 0.8699(3) 0.0754(14) Uani 1 1 d D U . . .
H50 H 0.633774 0.932101 0.898947 0.090 Uiso 1 1 calc R . . . .
C51 C 0.3751(5) 1.0190(4) 0.8594(3) 0.0527(12) Uani 1 1 d . . . . .
C52 C 0.2661(5) 0.9748(4) 0.8655(3) 0.0634(14) Uani 1 1 d . . . . .
H52 H 0.258934 0.918812 0.841638 0.076 Uiso 1 1 calc R . . . .
C53 C 0.1661(5) 1.0101(5) 0.9059(3) 0.0679(15) Uani 1 1 d . . . . .
H53 H 0.091834 0.978268 0.909580 0.081 Uiso 1 1 calc R . . . .
C54 C 0.1750(6) 1.0913(5) 0.9405(3) 0.0665(15) Uani 1 1 d . . . . .
H54 H 0.106918 1.116114 0.967883 0.080 Uiso 1 1 calc R . . . .
C55 C 0.2832(6) 1.1361(5) 0.9351(4) 0.0728(17) Uani 1 1 d . . . . .
H55 H 0.289737 1.192279 0.958900 0.087 Uiso 1 1 calc R . . . .
C56 C 0.3842(6) 1.1000(4) 0.8947(3) 0.0645(15) Uani 1 1 d . . . . .
H56 H 0.458939 1.131210 0.891664 0.077 Uiso 1 1 calc R . . . .
C57 C 0.5070(6) 0.8266(5) 0.5962(3) 0.0755(19) Uani 1 1 d D . . . .
H57 H 0.508519 0.767772 0.624039 0.091 Uiso 0.464(7) 1 calc R . P B 1
H57A H 0.510949 0.768985 0.625026 0.091 Uiso 0.536(7) 1 calc R . P B 2
C58 C 0.6379(7) 0.8351(6) 0.5660(3) 0.0860(16) Uani 1 1 d D U . . .
C59 C 0.7099(6) 0.7519(6) 0.5500(3) 0.0934(17) Uani 1 1 d D U . . .
H59 H 0.675687 0.691112 0.556576 0.112 Uiso 1 1 calc R . . . .
C60 C 0.8311(6) 0.7561(7) 0.5245(3) 0.1019(19) Uani 1 1 d D U . . .
H60 H 0.879452 0.698399 0.514688 0.122 Uiso 1 1 calc R . . . .
C61 C 0.8811(8) 0.8434(7) 0.5135(4) 0.114(2) Uani 1 1 d D U . . .
H61 H 0.963594 0.846629 0.495559 0.137 Uiso 1 1 calc R . . . .
C62 C 0.8100(7) 0.9267(7) 0.5289(4) 0.116(2) Uani 1 1 d D U . . .
H62 H 0.844596 0.987338 0.522464 0.139 Uiso 1 1 calc R . . . .
C63 C 0.6887(7) 0.9225(7) 0.5535(4) 0.1002(18) Uani 1 1 d D U . . .
H63 H 0.639924 0.980456 0.561868 0.120 Uiso 1 1 calc R . . . .
C70 C 0.0852(5) 0.7216(5) 0.7842(3) 0.0691(17) Uani 1 1 d . . . . .
H70 H 0.081120 0.789653 0.779369 0.083 Uiso 1 1 calc R . . . .
C71 C 0.1586(4) 0.5757(4) 0.7878(2) 0.0460(11) Uani 1 1 d . . . . .
C72 C 0.2274(5) 0.4882(4) 0.7858(3) 0.0603(14) Uani 1 1 d . . . . .
H72 H 0.314032 0.486333 0.777783 0.072 Uiso 1 1 calc R . . . .
C73 C 0.1675(6) 0.4048(5) 0.7956(3) 0.0717(17) Uani 1 1 d . . . . .
C74 C 0.0376(6) 0.4080(5) 0.8093(3) 0.0649(15) Uani 1 1 d . . . . .
C75 C -0.0280(5) 0.4950(5) 0.8121(3) 0.0620(14) Uani 1 1 d . . . . .
H75 H -0.114264 0.497880 0.822316 0.074 Uiso 1 1 calc R . . . .
C76 C 0.0326(4) 0.5786(4) 0.7999(2) 0.0537(12) Uani 1 1 d . . . . .
C77 C 0.2404(10) 0.3084(6) 0.7927(6) 0.124(4) Uani 1 1 d . . . . .
H77A H 0.235421 0.278531 0.835031 0.186 Uiso 1 1 calc GR . . . .
H77B H 0.326107 0.318300 0.777735 0.186 Uiso 1 1 calc GR . . . .
H77C H 0.206720 0.266318 0.763302 0.186 Uiso 1 1 calc GR . . . .
C78 C -0.0271(9) 0.3151(6) 0.8211(4) 0.095(2) Uani 1 1 d . . . . .
H78A H -0.012976 0.289039 0.863153 0.142 Uiso 1 1 calc GR . . . .
H78B H 0.005097 0.268245 0.788654 0.142 Uiso 1 1 calc GR . . . .
H78C H -0.115085 0.327993 0.819075 0.142 Uiso 1 1 calc GR . . . .
C18A C 0.6915(12) 0.652(3) 0.9501(8) 0.0530(11) Uani 0.533(12) 1 d D U P A 1
C19A C 0.6440(12) 0.6152(15) 1.0089(6) 0.0544(14) Uani 0.533(12) 1 d D U P A 1
H19A H 0.558209 0.609894 1.017212 0.065 Uiso 0.533(12) 1 calc R . P A 1
C20A C 0.7192(10) 0.5863(10) 1.0556(6) 0.0573(15) Uani 0.533(12) 1 d D U P A 1
H20A H 0.684551 0.561430 1.095117 0.069 Uiso 0.533(12) 1 calc R . P A 1
C21A C 0.8451(11) 0.5942(10) 1.0442(6) 0.0610(16) Uani 0.533(12) 1 d D U P A 1
H21A H 0.896147 0.573971 1.075974 0.073 Uiso 0.533(12) 1 calc R . P A 1
C22A C 0.8966(10) 0.6311(10) 0.9870(6) 0.0609(16) Uani 0.533(12) 1 d D U P A 1
H22A H 0.982116 0.638238 0.979405 0.073 Uiso 0.533(12) 1 calc R . P A 1
C23A C 0.8185(10) 0.6576(10) 0.9409(6) 0.0570(15) Uani 0.533(12) 1 d D U P A 1
H23A H 0.853784 0.680744 0.901075 0.068 Uiso 0.533(12) 1 calc R . P A 1
C24A C 0.6880(4) 0.52883(12) 0.67367(9) 0.0448(14) Uani 0.513(3) 1 d D U P C 1
H24A H 0.693783 0.598710 0.662764 0.054 Uiso 0.513(3) 1 calc R . P C 1
C25A C 0.8149(5) 0.4824(5) 0.65529(8) 0.0490(11) Uani 0.513(3) 1 d D U P C 1
C26A C 0.9156(6) 0.5383(5) 0.65231(6) 0.0562(13) Uani 0.513(3) 1 d D U P C 1
H26A H 0.903383 0.605762 0.658487 0.067 Uiso 0.513(3) 1 calc R . P C 1
C27A C 1.0346(7) 0.4968(6) 0.64034(8) 0.0611(14) Uani 0.513(3) 1 d D U P C 1
H27A H 1.102956 0.535544 0.638369 0.073 Uiso 0.513(3) 1 calc R . P C 1
C28A C 1.0514(7) 0.3985(6) 0.63140(15) 0.0620(13) Uani 0.513(3) 1 d D U P C 1
H28A H 1.131925 0.369762 0.623256 0.074 Uiso 0.513(3) 1 calc R . P C 1
C29A C 0.9524(7) 0.3418(6) 0.63420(17) 0.0591(13) Uani 0.513(3) 1 d D U P C 1
H29A H 0.964988 0.274363 0.627990 0.071 Uiso 0.513(3) 1 calc R . P C 1
C30A C 0.8344(7) 0.3836(6) 0.64612(14) 0.0539(12) Uani 0.513(3) 1 d D U P C 1
H30A H 0.766420 0.344482 0.648028 0.065 Uiso 0.513(3) 1 calc R . P C 1
C31A C 0.5874(3) 0.49460(7) 0.63662(14) 0.0482(12) Uani 0.513(3) 1 d D U P C 1
C32A C 0.6102(6) 0.47053(19) 0.5730(3) 0.0531(12) Uani 0.513(3) 1 d D U P C 1
H32A H 0.689975 0.475206 0.551511 0.064 Uiso 0.513(3) 1 calc R . P C 1
C33A C 0.5171(7) 0.4397(2) 0.5407(4) 0.0589(13) Uani 0.513(3) 1 d D U P C 1
H33A H 0.534175 0.423541 0.497171 0.071 Uiso 0.513(3) 1 calc R . P C 1
C34A C 0.3995(7) 0.4320(2) 0.5705(3) 0.0578(13) Uani 0.513(3) 1 d D U P C 1
H34A H 0.336253 0.410854 0.548008 0.069 Uiso 0.513(3) 1 calc R . P C 1
C35A C 0.3765(7) 0.4561(3) 0.6343(3) 0.0560(12) Uani 0.513(3) 1 d D U P C 1
H35A H 0.296978 0.451623 0.656062 0.067 Uiso 0.513(3) 1 calc R . P C 1
C36A C 0.4701(6) 0.4866(2) 0.6656(3) 0.0509(12) Uani 0.513(3) 1 d D U P C 1
H36A H 0.453179 0.502796 0.709130 0.061 Uiso 0.513(3) 1 calc R . P C 1
C64A C 0.4068(5) 0.81619(13) 0.5553(4) 0.0839(15) Uani 0.464(7) 1 d D U P B 1
C65A C 0.4311(4) 0.81706(11) 0.4900(5) 0.0836(16) Uani 0.464(7) 1 d D U P B 1
H65A H 0.508007 0.833355 0.469193 0.100 Uiso 0.464(7) 1 calc R . P B 1
C66A C 0.3351(5) 0.79235(14) 0.4565(5) 0.0873(17) Uani 0.464(7) 1 d D U P B 1
H66A H 0.345686 0.791509 0.411470 0.105 Uiso 0.464(7) 1 calc R . P B 1
C67A C 0.2251(8) 0.7692(3) 0.4888(5) 0.0911(18) Uani 0.464(7) 1 d D U P B 1
H67A H 0.161223 0.752662 0.465075 0.109 Uiso 0.464(7) 1 calc R . P B 1
C68A C 0.2037(9) 0.7690(3) 0.5544(5) 0.0930(18) Uani 0.464(7) 1 d D U P B 1
H68A H 0.126778 0.752738 0.575211 0.112 Uiso 0.464(7) 1 calc R . P B 1
C69A C 0.2973(8) 0.7933(3) 0.5893(6) 0.0899(17) Uani 0.464(7) 1 d D U P B 1
H69A H 0.286644 0.794119 0.634334 0.108 Uiso 0.464(7) 1 calc R . P B 1
C18B C 0.6970(15) 0.656(3) 0.9473(9) 0.0530(11) Uani 0.467(12) 1 d D U P A 2
C19B C 0.6695(14) 0.6116(17) 1.0056(7) 0.0544(14) Uani 0.467(12) 1 d D U P A 2
H19B H 0.588330 0.594929 1.019086 0.065 Uiso 0.467(12) 1 calc R . P A 2
C20B C 0.7623(12) 0.5920(11) 1.0441(7) 0.0573(15) Uani 0.467(12) 1 d D U P A 2
H20B H 0.745687 0.559075 1.083461 0.069 Uiso 0.467(12) 1 calc R . P A 2
C21B C 0.8794(11) 0.6201(10) 1.0253(7) 0.0610(16) Uani 0.467(12) 1 d D U P A 2
H21B H 0.943029 0.606648 1.051638 0.073 Uiso 0.467(12) 1 calc R . P A 2
C22B C 0.9030(12) 0.6682(11) 0.9675(6) 0.0609(16) Uani 0.467(12) 1 d D U P A 2
H22B H 0.983296 0.687464 0.954886 0.073 Uiso 0.467(12) 1 calc R . P A 2
C23B C 0.8118(12) 0.6887(11) 0.9278(7) 0.0570(15) Uani 0.467(12) 1 d D U P A 2
H23B H 0.827432 0.723456 0.889020 0.068 Uiso 0.467(12) 1 calc R . P A 2
C24B C 0.6336(6) 0.5471(7) 0.6739(4) 0.0448(14) Uani 0.487(3) 1 d D U P C 2
H24B H 0.618743 0.618457 0.669904 0.054 Uiso 0.487(3) 1 calc R . P C 2
C25B C 0.7601(6) 0.52241(13) 0.6397(3) 0.0490(11) Uani 0.487(3) 1 d D U P C 2
C26B C 0.8632(6) 0.51994(9) 0.6719(4) 0.0562(13) Uani 0.487(3) 1 d D U P C 2
H26B H 0.854014 0.527233 0.716668 0.067 Uiso 0.487(3) 1 calc R . P C 2
C27B C 0.9799(7) 0.50700(13) 0.6400(4) 0.0611(14) Uani 0.487(3) 1 d D U P C 2
H27B H 1.049631 0.505498 0.662910 0.073 Uiso 0.487(3) 1 calc R . P C 2
C28B C 0.9945(8) 0.4962(2) 0.5745(4) 0.0620(13) Uani 0.487(3) 1 d D U P C 2
H28B H 1.073856 0.487351 0.552212 0.074 Uiso 0.487(3) 1 calc R . P C 2
C29B C 0.8915(7) 0.4987(3) 0.5421(4) 0.0591(13) Uani 0.487(3) 1 d D U P C 2
H29B H 0.900374 0.491411 0.497394 0.071 Uiso 0.487(3) 1 calc R . P C 2
C30B C 0.7759(7) 0.5116(2) 0.5745(4) 0.0539(12) Uani 0.487(3) 1 d D U P C 2
H30B H 0.706237 0.513099 0.551546 0.065 Uiso 0.487(3) 1 calc R . P C 2
C31B C 0.5296(3) 0.5024(2) 0.64461(4) 0.0482(12) Uani 0.487(3) 1 d D U P C 2
C32B C 0.5357(5) 0.4065(4) 0.62712(10) 0.0531(12) Uani 0.487(3) 1 d D U P C 2
H32B H 0.608648 0.367570 0.630707 0.064 Uiso 0.487(3) 1 calc R . P C 2
C33B C 0.4368(6) 0.3667(5) 0.60454(14) 0.0589(13) Uani 0.487(3) 1 d D U P C 2
H33B H 0.442799 0.300993 0.592822 0.071 Uiso 0.487(3) 1 calc R . P C 2
C34B C 0.3295(6) 0.4218(5) 0.59886(14) 0.0578(13) Uani 0.487(3) 1 d D U P C 2
H34B H 0.261877 0.394300 0.583344 0.069 Uiso 0.487(3) 1 calc R . P C 2
C35B C 0.3217(6) 0.5178(5) 0.61610(14) 0.0560(12) Uani 0.487(3) 1 d D U P C 2
H35B H 0.248452 0.556305 0.612402 0.067 Uiso 0.487(3) 1 calc R . P C 2
C36B C 0.4208(5) 0.5577(5) 0.63876(13) 0.0509(12) Uani 0.487(3) 1 d D U P C 2
H36B H 0.414575 0.623473 0.650441 0.061 Uiso 0.487(3) 1 calc R . P C 2
C64B C 0.4195(3) 0.80042(18) 0.5462(2) 0.0839(15) Uani 0.536(7) 1 d D U P B 2
C65B C 0.4274(2) 0.84352(13) 0.48631(18) 0.0836(16) Uani 0.536(7) 1 d D U P B 2
H65B H 0.492517 0.884324 0.475151 0.100 Uiso 0.536(7) 1 calc R . P B 2
C66B C 0.3460(3) 0.83085(17) 0.4414(2) 0.0873(17) Uani 0.536(7) 1 d D U P B 2
H66B H 0.356184 0.862341 0.401202 0.105 Uiso 0.536(7) 1 calc R . P B 2
C67B C 0.2503(6) 0.7719(4) 0.4563(4) 0.0911(18) Uani 0.536(7) 1 d D U P B 2
H67B H 0.194046 0.762479 0.426317 0.109 Uiso 0.536(7) 1 calc R . P B 2
C68B C 0.2369(7) 0.7266(4) 0.5152(4) 0.0930(18) Uani 0.536(7) 1 d D U P B 2
H68B H 0.171579 0.685869 0.526105 0.112 Uiso 0.536(7) 1 calc R . P B 2
C69B C 0.3204(6) 0.7416(4) 0.5581(4) 0.0899(17) Uani 0.536(7) 1 d D U P B 2
H69B H 0.309781 0.709966 0.598267 0.108 Uiso 0.536(7) 1 calc R . 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 N3 2.012(4) . ?
Au1 C1 1.977(5) . ?
N1 C1 1.348(5) . ?
N1 C3 1.388(6) . ?
N1 C4 1.440(6) . ?
N2 C1 1.345(7) . ?
N2 C2 1.382(6) . ?
N2 C37 1.443(6) . ?
N3 C70 1.344(7) . ?
N3 C71 1.371(7) . ?
N4 C70 1.314(8) . ?
N4 C76 1.380(8) . ?
C2 C3 1.350(7) . ?
C4 C5 1.390(7) . ?
C4 C9 1.402(7) . ?
C5 C6 1.395(7) . ?
C5 C11 1.521(6) . ?
C6 C7 1.385(7) . ?
C7 C8 1.383(8) . ?
C7 C10 1.518(7) . ?
C8 C9 1.382(8) . ?
C9 C24A 1.558(5) . ?
C9 C24B 1.553(11) . ?
C11 C12 1.528(7) . ?
C11 C18A 1.535(8) . ?
C11 C18B 1.522(9) . ?
C12 C13 1.373(8) . ?
C12 C17 1.392(7) . ?
C13 C14 1.382(8) . ?
C14 C15 1.380(10) . ?
C15 C16 1.355(10) . ?
C16 C17 1.400(8) . ?
C37 C38 1.389(9) . ?
C37 C42 1.397(9) . ?
C38 C39 1.389(8) . ?
C38 C57 1.535(9) . ?
C39 C40 1.389(11) . ?
C40 C41 1.390(10) . ?
C40 C43 1.527(9) . ?
C41 C42 1.405(7) . ?
C42 C44 1.515(8) . ?
C44 C45 1.517(8) . ?
C44 C51 1.528(7) . ?
C45 C46 1.390(7) . ?
C45 C50 1.391(7) . ?
C46 C47 1.391(7) . ?
C47 C48 1.385(8) . ?
C48 C49 1.388(8) . ?
C49 C50 1.388(7) . ?
C51 C52 1.376(8) . ?
C51 C56 1.380(8) . ?
C52 C53 1.391(9) . ?
C53 C54 1.373(9) . ?
C54 C55 1.373(10) . ?
C55 C56 1.402(9) . ?
C57 C58 1.524(10) . ?
C57 C64A 1.491(7) . ?
C57 C64B 1.570(6) . ?
C58 C59 1.389(7) . ?
C58 C63 1.380(8) . ?
C59 C60 1.390(8) . ?
C60 C61 1.371(8) . ?
C61 C62 1.382(8) . ?
C62 C63 1.385(8) . ?
C71 C72 1.393(8) . ?
C71 C76 1.383(7) . ?
C72 C73 1.374(10) . ?
C73 C74 1.427(10) . ?
C73 C77 1.518(10) . ?
C74 C75 1.370(9) . ?
C74 C78 1.519(10) . ?
C75 C76 1.385(9) . ?
C18A C19A 1.397(9) . ?
C18A C23A 1.398(9) . ?
C19A C20A 1.396(9) . ?
C20A C21A 1.392(9) . ?
C21A C22A 1.385(9) . ?
C22A C23A 1.399(9) . ?
C24A C25A 1.518(6) . ?
C24A C31A 1.530(4) . ?
C25A C26A 1.389(8) . ?
C25A C30A 1.394(8) . ?
C26A C27A 1.399(7) . ?
C27A C28A 1.384(8) . ?
C28A C29A 1.381(8) . ?
C29A C30A 1.391(8) . ?
C31A C32A 1.389(6) . ?
C31A C36A 1.380(7) . ?
C32A C33A 1.386(7) . ?
C33A C34A 1.390(8) . ?
C34A C35A 1.393(8) . ?
C35A C36A 1.377(7) . ?
C64A C65A 1.381(9) . ?
C64A C69A 1.389(9) . ?
C65A C66A 1.399(7) . ?
C66A C67A 1.380(8) . ?
C67A C68A 1.385(9) . ?
C68A C69A 1.392(9) . ?
C18B C19B 1.385(9) . ?
C18B C23B 1.389(9) . ?
C19B C20B 1.385(9) . ?
C20B C21B 1.386(9) . ?
C21B C22B 1.391(9) . ?
C22B C23B 1.391(9) . ?
C24B C25B 1.523(8) . ?
C24B C31B 1.531(7) . ?
C25B C26B 1.385(8) . ?
C25B C30B 1.386(8) . ?
C26B C27B 1.390(8) . ?
C27B C28B 1.392(8) . ?
C28B C29B 1.385(8) . ?
C29B C30B 1.383(8) . ?
C31B C32B 1.389(6) . ?
C31B C36B 1.400(7) . ?
C32B C33B 1.385(7) . ?
C33B C34B 1.384(8) . ?
C34B C35B 1.388(7) . ?
C35B C36B 1.389(7) . ?
C64B C65B 1.390(5) . ?
C64B C69B 1.403(7) . ?
C65B C66B 1.397(5) . ?
C66B C67B 1.382(7) . ?
C67B C68B 1.386(8) . ?
C68B C69B 1.389(8) . ?

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 N3 178.08(19) . . ?
C1 N1 C3 110.9(4) . . ?
C1 N1 C4 122.9(4) . . ?
C3 N1 C4 126.2(4) . . ?
C1 N2 C2 111.0(4) . . ?
C1 N2 C37 123.3(4) . . ?
C2 N2 C37 125.8(5) . . ?
C70 N3 Au1 129.0(4) . . ?
C70 N3 C71 104.2(4) . . ?
C71 N3 Au1 126.7(3) . . ?
C70 N4 C76 103.6(4) . . ?
N1 C1 Au1 126.5(4) . . ?
N2 C1 Au1 128.4(3) . . ?
N2 C1 N1 105.1(4) . . ?
C3 C2 N2 106.8(4) . . ?
C2 C3 N1 106.2(4) . . ?
C5 C4 N1 119.1(4) . . ?
C5 C4 C9 122.2(4) . . ?
C9 C4 N1 118.7(4) . . ?
C4 C5 C6 117.6(4) . . ?
C4 C5 C11 122.1(4) . . ?
C6 C5 C11 120.3(4) . . ?
C7 C6 C5 122.0(4) . . ?
C6 C7 C10 120.3(5) . . ?
C8 C7 C6 118.3(5) . . ?
C8 C7 C10 121.4(5) . . ?
C9 C8 C7 122.4(5) . . ?
C4 C9 C24A 125.4(4) . . ?
C4 C9 C24B 117.9(5) . . ?
C8 C9 C4 117.5(5) . . ?
C8 C9 C24A 115.7(4) . . ?
C8 C9 C24B 123.4(5) . . ?
C5 C11 C12 114.0(4) . . ?
C5 C11 C18A 109.3(15) . . ?
C5 C11 C18B 109.8(17) . . ?
C12 C11 C18A 111.3(9) . . ?
C18B C11 C12 113.8(11) . . ?
C13 C12 C11 123.6(4) . . ?
C13 C12 C17 118.0(5) . . ?
C17 C12 C11 118.4(5) . . ?
C12 C13 C14 120.9(6) . . ?
C15 C14 C13 120.9(6) . . ?
C16 C15 C14 119.0(5) . . ?
C15 C16 C17 120.6(6) . . ?
C12 C17 C16 120.5(6) . . ?
C38 C37 N2 118.7(5) . . ?
C38 C37 C42 123.5(5) . . ?
C42 C37 N2 117.8(5) . . ?
C37 C38 C57 120.8(5) . . ?
C39 C38 C37 117.7(6) . . ?
C39 C38 C57 121.5(6) . . ?
C40 C39 C38 121.4(7) . . ?
C39 C40 C41 119.0(6) . . ?
C39 C40 C43 120.0(7) . . ?
C41 C40 C43 120.7(7) . . ?
C40 C41 C42 121.8(6) . . ?
C37 C42 C41 116.3(6) . . ?
C37 C42 C44 121.2(5) . . ?
C41 C42 C44 122.5(6) . . ?
C42 C44 C45 111.6(5) . . ?
C42 C44 C51 111.8(4) . . ?
C45 C44 C51 115.4(5) . . ?
C46 C45 C44 123.3(5) . . ?
C46 C45 C50 117.5(6) . . ?
C50 C45 C44 119.2(5) . . ?
C45 C46 C47 121.5(7) . . ?
C48 C47 C46 120.2(7) . . ?
C47 C48 C49 119.1(7) . . ?
C48 C49 C50 120.2(7) . . ?
C49 C50 C45 121.6(7) . . ?
C52 C51 C44 118.5(5) . . ?
C52 C51 C56 118.6(5) . . ?
C56 C51 C44 123.0(5) . . ?
C51 C52 C53 121.5(6) . . ?
C54 C53 C52 119.8(6) . . ?
C53 C54 C55 119.4(6) . . ?
C54 C55 C56 120.7(6) . . ?
C51 C56 C55 120.0(6) . . ?
C38 C57 C64B 116.8(4) . . ?
C58 C57 C38 112.2(6) . . ?
C58 C57 C64B 111.8(5) . . ?
C64A C57 C38 105.5(5) . . ?
C64A C57 C58 119.9(5) . . ?
C59 C58 C57 119.2(7) . . ?
C63 C58 C57 122.8(6) . . ?
C63 C58 C59 118.1(8) . . ?
C58 C59 C60 121.1(8) . . ?
C61 C60 C59 120.1(8) . . ?
C60 C61 C62 119.2(9) . . ?
C61 C62 C63 120.7(10) . . ?
C58 C63 C62 120.7(8) . . ?
N4 C70 N3 115.5(6) . . ?
N3 C71 C72 131.7(5) . . ?
N3 C71 C76 107.6(5) . . ?
C76 C71 C72 120.7(5) . . ?
C73 C72 C71 118.7(5) . . ?
C72 C73 C74 120.5(5) . . ?
C72 C73 C77 119.7(7) . . ?
C74 C73 C77 119.8(7) . . ?
C73 C74 C78 119.8(7) . . ?
C75 C74 C73 119.7(6) . . ?
C75 C74 C78 120.4(7) . . ?
C74 C75 C76 119.4(5) . . ?
N4 C76 C71 109.1(5) . . ?
N4 C76 C75 130.0(5) . . ?
C71 C76 C75 120.9(5) . . ?
C19A C18A C11 120.2(10) . . ?
C19A C18A C23A 116.2(9) . . ?
C23A C18A C11 123.4(10) . . ?
C20A C19A C18A 121.8(11) . . ?
C21A C20A C19A 119.8(11) . . ?
C22A C21A C20A 120.7(10) . . ?
C21A C22A C23A 117.9(10) . . ?
C18A C23A C22A 123.7(10) . . ?
C25A C24A C9 116.1(3) . . ?
C25A C24A C31A 115.2(3) . . ?
C31A C24A C9 107.6(3) . . ?
C26A C25A C24A 119.3(5) . . ?
C26A C25A C30A 118.8(6) . . ?
C30A C25A C24A 121.7(5) . . ?
C25A C26A C27A 121.0(6) . . ?
C28A C27A C26A 119.1(7) . . ?
C29A C28A C27A 120.8(7) . . ?
C28A C29A C30A 119.8(8) . . ?
C29A C30A C25A 120.6(8) . . ?
C32A C31A C24A 121.6(4) . . ?
C36A C31A C24A 120.8(4) . . ?
C36A C31A C32A 117.6(5) . . ?
C33A C32A C31A 120.2(6) . . ?
C32A C33A C34A 121.4(7) . . ?
C33A C34A C35A 118.3(7) . . ?
C36A C35A C34A 119.4(7) . . ?
C35A C36A C31A 122.9(6) . . ?
C65A C64A C57 120.4(6) . . ?
C65A C64A C69A 125.8(7) . . ?
C69A C64A C57 113.2(8) . . ?
C64A C65A C66A 115.6(6) . . ?
C67A C66A C65A 120.1(8) . . ?
C66A C67A C68A 122.8(9) . . ?
C67A C68A C69A 118.6(9) . . ?
C64A C69A C68A 117.1(9) . . ?
C19B C18B C11 124.6(11) . . ?
C19B C18B C23B 122.6(10) . . ?
C23B C18B C11 112.8(10) . . ?
C18B C19B C20B 118.8(13) . . ?
C19B C20B C21B 120.2(13) . . ?
C20B C21B C22B 119.5(12) . . ?
C23B C22B C21B 121.6(12) . . ?
C18B C23B C22B 117.0(11) . . ?
C25B C24B C9 107.2(6) . . ?
C25B C24B C31B 114.1(6) . . ?
C31B C24B C9 115.5(6) . . ?
C26B C25B C24B 120.9(6) . . ?
C26B C25B C30B 118.3(6) . . ?
C30B C25B C24B 120.5(7) . . ?
C25B C26B C27B 121.3(7) . . ?
C26B C27B C28B 119.8(7) . . ?
C29B C28B C27B 119.0(7) . . ?
C30B C29B C28B 120.6(8) . . ?
C29B C30B C25B 121.0(8) . . ?
C32B C31B C24B 122.5(5) . . ?
C32B C31B C36B 118.1(4) . . ?
C36B C31B C24B 119.3(5) . . ?
C33B C32B C31B 120.9(6) . . ?
C34B C33B C32B 120.7(6) . . ?
C33B C34B C35B 119.2(6) . . ?
C34B C35B C36B 120.2(6) . . ?
C35B C36B C31B 120.9(6) . . ?
C65B C64B C57 121.0(4) . . ?
C65B C64B C69B 113.4(5) . . ?
C69B C64B C57 125.2(5) . . ?
C64B C65B C66B 124.4(3) . . ?
C67B C66B C65B 119.1(5) . . ?
C66B C67B C68B 119.6(7) . . ?
C67B C68B C69B 119.0(7) . . ?
C68B C69B C64B 124.5(7) . . ?

_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 -0.015 0.020 0.321 124.8 21.9 ?
2 0.015 -0.020 0.679 124.8 21.8 ?
3 0.016 0.159 0.107 9.5 0.0 ?
4 -0.016 0.841 0.893 9.5 0.0 ?
5 0.163 0.575 0.063 11.6 0.2 ?
6 0.500 0.000 0.000 11.9 0.4 ?
7 0.492 0.750 0.278 8.1 0.0 ?
8 0.508 0.250 0.722 8.1 0.4 ?
9 0.837 0.425 0.937 11.6 0.0 ?

_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_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
;

####################################################################### 
# 
# 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_em_111_2
_database_code_depnum_ccdc_archive 'CCDC 2120386'
loop_
_audit_author_name
_audit_author_address
'Min Peng'
;Ghent University
Belgium
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_audit_creation_date             2020-12-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        SNEM_EM_111
_chemical_formula_moiety         'C39 H44 Au N3 S'
_chemical_formula_sum            'C39 H44 Au N3 S'
_chemical_formula_weight         783.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C39 H44 Au N3 S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.8713(2)
_cell_length_b                   39.1909(3)
_cell_length_c                   11.13870(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.4560(10)
_cell_angle_gamma                90
_cell_volume                     6986.12(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16400
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.8140
_cell_measurement_theta_min      2.7360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.694
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -5 7 0.0348
10 -11 0 0.0220
5 0 -7 0.0342
-8 10 -2 0.0165
9 3 2 0.0155
-3 19 -3 0.0096
-4 -23 2 0.0119

_exptl_crystal_preparation       synthesis
_exptl_crystal_recrystallization_method 'acetone/hexane slow diffusion'
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.032
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.6535 -5.4460 6.5505 0.4726 -0.4488 0.7585
9.5852 -10.6279 -0.3379 -0.3309 0.3126 0.8904
4.8099 -0.3074 -7.1669 -0.6931 0.6573 -0.2959
-7.8127 10.4786 -2.2530 0.0793 -0.0740 -0.9941
9.3128 2.6253 1.5970 -0.4719 -0.2576 0.8432
-2.9213 19.3290 -3.4492 -0.4457 -0.2413 -0.8621
-3.9908 -22.8659 2.4963 0.8427 0.4578 0.2833

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            48938
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         2.983
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -14.00   1.00    4.00    --  -41.68 -57.00-180.00  101
  2  ω    -87.00  -6.00   1.00    4.00    --  -41.68 125.00 -30.00   81
  3  ω     27.00  98.00   1.00    4.00    --   41.68-125.00 -30.00   71
  4  ω     34.00 135.00   1.00   10.00    --  106.01 -61.00-180.00  101
  5  ω     97.00 178.00   1.00   10.00    --  106.01 125.00 -30.00   81
  6  ω     34.00 135.00   1.00   10.00    --  106.01 -61.00 -60.00  101
  7  ω    103.00 178.00   1.00   10.00    --  106.01  77.00  30.00   75
  8  ω   -115.00 -14.00   1.00    4.00    --  -41.68 -57.00 -30.00  101
  9  ω   -116.00 -17.00   1.00    4.00    --  -41.68 -38.00  60.00   99
 10  ω     77.00 178.00   1.00   10.00    --  106.01  61.00 -90.00  101
 11  ω     78.00 178.00   1.00   10.00    --  106.01  30.00   0.00  100
 12  ω     33.00  95.00   1.00   10.00    --  106.01-125.00 150.00   62
 13  ω     53.00 178.00   1.00   10.00    --  106.01  15.00-180.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0552378000
_diffrn_orient_matrix_UB_12      -0.0206054000
_diffrn_orient_matrix_UB_13      0.0605191000
_diffrn_orient_matrix_UB_21      -0.0034216000
_diffrn_orient_matrix_UB_22      -0.0295506000
_diffrn_orient_matrix_UB_23      -0.0927422000
_diffrn_orient_matrix_UB_31      0.0787342000
_diffrn_orient_matrix_UB_32      -0.0157816000
_diffrn_orient_matrix_UB_33      0.0948102000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10025
_reflns_number_total             12243
_reflns_odcompleteness_completeness 99.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.854
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         12243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.007
_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)+(0.0290P)²+4.5879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0677
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C46(H46), C49(H49), C61(H61), C64(H64)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C29(H29), C30(H30), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39),
  C42(H42), C43(H43), C44(H44), C52(H52), C53(H53), C57(H57), C58(H58),
 C59(H59), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77),
  C78(H78)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C)
;
_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 0.99114(2) 0.35112(2) 0.88395(2) 0.02200(5) Uani 1 1 d . . . . .
S1 S 0.77713(8) 0.31725(3) 1.10419(11) 0.0339(3) Uani 1 1 d . . . . .
N4 N 0.8977(2) 0.34024(9) 0.9596(3) 0.0249(8) Uani 1 1 d . . . . .
N5 N 1.0930(2) 0.33846(9) 0.7162(3) 0.0234(7) Uani 1 1 d . . . . .
N6 N 1.1159(2) 0.38947(9) 0.7891(3) 0.0229(7) Uani 1 1 d . . . . .
C1 C 1.1450(3) 0.35373(11) 0.6573(4) 0.0271(9) Uani 1 1 d . . . . .
H1 H 1.166015 0.343646 0.595898 0.033 Uiso 1 1 calc R U . . .
C2 C 1.1599(3) 0.38546(11) 0.7037(4) 0.0285(10) Uani 1 1 d . . . . .
H2 H 1.194115 0.402088 0.682264 0.034 Uiso 1 1 calc R U . . .
C3 C 1.0745(3) 0.36040(11) 0.7960(4) 0.0232(9) Uani 1 1 d . . . . .
C4 C 1.1164(3) 0.41975(11) 0.8626(4) 0.0267(9) Uani 1 1 d . . . . .
C5 C 1.1884(3) 0.42642(11) 0.9646(4) 0.0282(9) Uani 1 1 d . . . . .
C6 C 1.1876(3) 0.45583(13) 1.0347(5) 0.0382(11) Uani 1 1 d . . . . .
H6 H 1.234261 0.460784 1.106804 0.046 Uiso 1 1 calc R U . . .
C7 C 1.1203(3) 0.47788(14) 1.0017(6) 0.0505(15) Uani 1 1 d . . . . .
H7 H 1.121650 0.498037 1.049669 0.061 Uiso 1 1 calc R U . . .
C8 C 1.0515(3) 0.47073(13) 0.8996(6) 0.0463(14) Uani 1 1 d . . . . .
H8 H 1.005859 0.486253 0.877527 0.056 Uiso 1 1 calc R U . . .
C9 C 1.0467(3) 0.44122(12) 0.8273(5) 0.0325(10) Uani 1 1 d . . . . .
C10 C 0.9700(3) 0.43343(13) 0.7143(5) 0.0404(12) Uani 1 1 d . . . . .
H10 H 0.963189 0.408082 0.707790 0.048 Uiso 1 1 calc R U . . .
C11 C 0.9841(4) 0.44619(17) 0.5925(5) 0.0548(15) Uani 1 1 d . . . . .
H11A H 0.935240 0.440612 0.519793 0.082 Uiso 1 1 calc R U . . .
H11B H 1.033747 0.435150 0.582582 0.082 Uiso 1 1 calc R U . . .
H11C H 0.992251 0.470972 0.597350 0.082 Uiso 1 1 calc R U . . .
C12 C 0.8890(3) 0.44865(16) 0.7262(6) 0.0508(14) Uani 1 1 d . . . . .
H12A H 0.891815 0.473607 0.723976 0.076 Uiso 1 1 calc R U . . .
H12B H 0.881994 0.441396 0.806438 0.076 Uiso 1 1 calc R U . . .
H12C H 0.841336 0.440657 0.655706 0.076 Uiso 1 1 calc R U . . .
C13 C 1.2618(3) 0.40204(11) 1.0006(4) 0.0285(9) Uani 1 1 d . . . . .
H13 H 1.267400 0.392461 0.920442 0.034 Uiso 1 1 calc R U . . .
C14 C 1.3452(3) 0.41898(13) 1.0727(5) 0.0412(12) Uani 1 1 d . . . . .
H14A H 1.343512 0.426795 1.155413 0.062 Uiso 1 1 calc R U . . .
H14B H 1.354730 0.438523 1.024118 0.062 Uiso 1 1 calc R U . . .
H14C H 1.390618 0.402448 1.084602 0.062 Uiso 1 1 calc R U . . .
C15 C 1.2467(3) 0.37210(13) 1.0789(5) 0.0425(12) Uani 1 1 d . . . . .
H15A H 1.291454 0.355261 1.090887 0.064 Uiso 1 1 calc R U . . .
H15B H 1.192823 0.361454 1.034323 0.064 Uiso 1 1 calc R U . . .
H15C H 1.246032 0.380430 1.161523 0.064 Uiso 1 1 calc R U . . .
C16 C 1.0588(3) 0.30441(10) 0.6932(4) 0.0231(8) Uani 1 1 d . . . . .
C17 C 1.0967(3) 0.27847(11) 0.7763(4) 0.0253(9) Uani 1 1 d . . . . .
C18 C 1.0620(3) 0.24594(12) 0.7512(4) 0.0304(10) Uani 1 1 d . . . . .
H18 H 1.086555 0.227585 0.806065 0.037 Uiso 1 1 calc R U . . .
C19 C 0.9925(3) 0.24007(11) 0.6475(4) 0.0308(10) Uani 1 1 d . . . . .
H19 H 0.970243 0.217654 0.631008 0.037 Uiso 1 1 calc R U . . .
C20 C 0.9550(3) 0.26631(12) 0.5677(4) 0.0305(10) Uani 1 1 d . . . . .
H20 H 0.907150 0.261782 0.496825 0.037 Uiso 1 1 calc R U . . .
C21 C 0.9863(3) 0.29958(11) 0.5896(4) 0.0258(9) Uani 1 1 d . . . . .
C22 C 0.9440(3) 0.32890(12) 0.5045(4) 0.0340(11) Uani 1 1 d . . . . .
H22 H 0.967116 0.350617 0.549058 0.041 Uiso 1 1 calc R U . . .
C23 C 0.9653(4) 0.32782(17) 0.3833(5) 0.0542(16) Uani 1 1 d . . . . .
H23A H 1.025970 0.325842 0.402711 0.081 Uiso 1 1 calc R U . . .
H23B H 0.945818 0.348815 0.335167 0.081 Uiso 1 1 calc R U . . .
H23C H 0.937968 0.308109 0.332900 0.081 Uiso 1 1 calc R U . . .
C24 C 0.8493(4) 0.32935(16) 0.4788(5) 0.0513(15) Uani 1 1 d . . . . .
H24A H 0.824351 0.309012 0.430273 0.077 Uiso 1 1 calc R U . . .
H24B H 0.825471 0.349843 0.430387 0.077 Uiso 1 1 calc R U . . .
H24C H 0.837337 0.329473 0.559425 0.077 Uiso 1 1 calc R U . . .
C25 C 1.1739(3) 0.28508(12) 0.8888(4) 0.0304(10) Uani 1 1 d . . . . .
H25 H 1.172960 0.309738 0.911421 0.037 Uiso 1 1 calc R U . . .
C26 C 1.2535(3) 0.27918(15) 0.8546(5) 0.0418(12) Uani 1 1 d . . . . .
H26A H 1.258647 0.254866 0.837867 0.063 Uiso 1 1 calc R U . . .
H26B H 1.301982 0.286449 0.925108 0.063 Uiso 1 1 calc R U . . .
H26C H 1.250977 0.292422 0.778872 0.063 Uiso 1 1 calc R U . . .
C27 C 1.1759(3) 0.26441(19) 1.0061(5) 0.0567(17) Uani 1 1 d . . . . .
H27A H 1.122766 0.267265 1.023349 0.085 Uiso 1 1 calc R U . . .
H27B H 1.221783 0.272489 1.078907 0.085 Uiso 1 1 calc R U . . .
H27C H 1.184248 0.240230 0.991256 0.085 Uiso 1 1 calc R U . . .
C28 C 0.8459(3) 0.31263(10) 0.9106(4) 0.0244(9) Uani 1 1 d . . . . .
C29 C 0.8523(3) 0.29512(11) 0.8050(4) 0.0258(9) Uani 1 1 d . . . . .
H29 H 0.894267 0.301914 0.769703 0.031 Uiso 1 1 calc R U . . .
C30 C 0.8004(3) 0.26833(12) 0.7497(4) 0.0312(10) Uani 1 1 d . . . . .
H30 H 0.807363 0.257125 0.678052 0.037 Uiso 1 1 calc R U . . .
C31 C 0.7383(3) 0.25771(12) 0.7980(4) 0.0328(10) Uani 1 1 d . . . . .
H31 H 0.701197 0.239761 0.759124 0.039 Uiso 1 1 calc R U . . .
C32 C 0.7319(3) 0.27413(11) 0.9051(4) 0.0301(10) Uani 1 1 d . . . . .
H32 H 0.690148 0.267035 0.940362 0.036 Uiso 1 1 calc R U . . .
C33 C 0.7848(3) 0.30050(11) 0.9616(4) 0.0263(9) Uani 1 1 d . . . . .
C34 C 0.8770(3) 0.36440(11) 1.0356(4) 0.0263(9) Uani 1 1 d . . . . .
C35 C 0.8189(3) 0.35819(11) 1.1012(4) 0.0310(10) Uani 1 1 d . . . . .
C36 C 0.8008(3) 0.38292(13) 1.1758(5) 0.0383(12) Uani 1 1 d . . . . .
H36 H 0.759127 0.378611 1.214566 0.046 Uiso 1 1 calc R U . . .
C37 C 0.8426(3) 0.41446(13) 1.1961(5) 0.0400(12) Uani 1 1 d . . . . .
H37 H 0.832405 0.430777 1.252601 0.048 Uiso 1 1 calc R U . . .
C38 C 0.8984(3) 0.42112(13) 1.1323(5) 0.0380(11) Uani 1 1 d . . . . .
H38 H 0.926538 0.442453 1.143055 0.046 Uiso 1 1 calc R U . . .
C39 C 0.9140(3) 0.39650(12) 1.0511(4) 0.0299(10) Uani 1 1 d . . . . .
H39 H 0.951138 0.401937 1.005167 0.036 Uiso 1 1 calc R U . . .
Au2 Au 0.43219(2) 0.39914(2) 0.58965(2) 0.01933(5) Uani 1 1 d . . . . .
S2 S 0.15416(8) 0.44764(3) 0.35966(13) 0.0415(3) Uani 1 1 d . . . . .
N1 N 0.5794(2) 0.35349(8) 0.6862(3) 0.0199(7) Uani 1 1 d . . . . .
N2 N 0.6200(2) 0.40458(8) 0.6743(3) 0.0206(7) Uani 1 1 d . . . . .
N3 N 0.3096(2) 0.41219(9) 0.5258(3) 0.0235(7) Uani 1 1 d . . . . .
C40 C 0.6197(3) 0.44075(10) 0.6459(4) 0.0230(9) Uani 1 1 d . . . . .
C41 C 0.6240(3) 0.45018(11) 0.5275(4) 0.0259(9) Uani 1 1 d . . . . .
C42 C 0.6254(3) 0.48489(12) 0.5028(5) 0.0349(11) Uani 1 1 d . . . . .
H42 H 0.629249 0.492214 0.423547 0.042 Uiso 1 1 calc R U . . .
C43 C 0.6213(3) 0.50897(12) 0.5912(5) 0.0375(11) Uani 1 1 d . . . . .
H43 H 0.623425 0.532601 0.573417 0.045 Uiso 1 1 calc R U . . .
C44 C 0.6141(3) 0.49843(12) 0.7055(5) 0.0359(11) Uani 1 1 d . . . . .
H44 H 0.609664 0.515136 0.764791 0.043 Uiso 1 1 calc R U . . .
C45 C 0.6131(3) 0.46415(11) 0.7364(4) 0.0300(10) Uani 1 1 d . . . . .
C46 C 0.6051(4) 0.45316(12) 0.8619(5) 0.0412(12) Uani 1 1 d . . . . .
H46 H 0.583093 0.429281 0.851906 0.049 Uiso 1 1 calc R U . . .
C47 C 0.5452(4) 0.47499(16) 0.9054(5) 0.0516(15) Uani 1 1 d . . . . .
H47A H 0.566981 0.498320 0.921071 0.077 Uiso 1 1 calc R U . . .
H47B H 0.539440 0.465492 0.983597 0.077 Uiso 1 1 calc R U . . .
H47C H 0.490502 0.475287 0.839671 0.077 Uiso 1 1 calc R U . . .
C48 C 0.6897(4) 0.45269(19) 0.9619(5) 0.0642(18) Uani 1 1 d . . . . .
H48A H 0.727166 0.437534 0.935092 0.096 Uiso 1 1 calc R U . . .
H48B H 0.684085 0.444411 1.041813 0.096 Uiso 1 1 calc R U . . .
H48C H 0.712961 0.475828 0.973798 0.096 Uiso 1 1 calc R U . . .
C49 C 0.6231(3) 0.42416(12) 0.4261(4) 0.0342(11) Uani 1 1 d . . . . .
H49 H 0.628525 0.401114 0.466441 0.041 Uiso 1 1 calc R U . . .
C50 C 0.5433(5) 0.4245(2) 0.3211(6) 0.083(3) Uani 1 1 d . . . . .
H50A H 0.537256 0.446318 0.276160 0.125 Uiso 1 1 calc R U . . .
H50B H 0.496781 0.421532 0.355013 0.125 Uiso 1 1 calc R U . . .
H50C H 0.542983 0.405822 0.262361 0.125 Uiso 1 1 calc R U . . .
C51 C 0.6958(5) 0.4284(2) 0.3767(8) 0.091(3) Uani 1 1 d . . . . .
H51A H 0.693037 0.410972 0.312490 0.136 Uiso 1 1 calc R U . . .
H51B H 0.748177 0.425979 0.446529 0.136 Uiso 1 1 calc R U . . .
H51C H 0.693532 0.451128 0.338789 0.136 Uiso 1 1 calc R U . . .
C52 C 0.6915(3) 0.38458(11) 0.7202(4) 0.0259(9) Uani 1 1 d . . . . .
H52 H 0.747767 0.392227 0.742735 0.031 Uiso 1 1 calc R U . . .
C53 C 0.6656(3) 0.35234(11) 0.7267(4) 0.0240(9) Uani 1 1 d . . . . .
H53 H 0.699762 0.332752 0.753665 0.029 Uiso 1 1 calc R U . . .
C54 C 0.5512(3) 0.38554(10) 0.6534(4) 0.0206(8) Uani 1 1 d . . . . .
C55 C 0.5239(2) 0.32469(10) 0.6696(4) 0.0202(8) Uani 1 1 d . . . . .
C56 C 0.4947(3) 0.31009(10) 0.5490(4) 0.0254(9) Uani 1 1 d . . . . .
C57 C 0.4381(3) 0.28290(11) 0.5326(5) 0.0314(10) Uani 1 1 d . . . . .
H57 H 0.417087 0.272091 0.452420 0.038 Uiso 1 1 calc R U . . .
C58 C 0.4127(3) 0.27178(11) 0.6319(5) 0.0357(11) Uani 1 1 d . . . . .
H58 H 0.373558 0.253630 0.619034 0.043 Uiso 1 1 calc R U . . .
C59 C 0.4433(3) 0.28658(11) 0.7494(5) 0.0324(10) Uani 1 1 d . . . . .
H59 H 0.425494 0.278195 0.816672 0.039 Uiso 1 1 calc R U . . .
C60 C 0.4999(3) 0.31365(11) 0.7722(4) 0.0247(9) Uani 1 1 d . . . . .
C61 C 0.5310(3) 0.33075(12) 0.9016(4) 0.0331(10) Uani 1 1 d . . . . .
H61 H 0.587085 0.340871 0.911285 0.040 Uiso 1 1 calc R U . . .
C62 C 0.4729(4) 0.35952(14) 0.9124(5) 0.0543(16) Uani 1 1 d . . . . .
H62A H 0.468360 0.376285 0.845227 0.081 Uiso 1 1 calc R U . . .
H62B H 0.495604 0.370611 0.995080 0.081 Uiso 1 1 calc R U . . .
H62C H 0.417531 0.350192 0.903805 0.081 Uiso 1 1 calc R U . . .
C63 C 0.5406(3) 0.30614(13) 1.0111(4) 0.0384(11) Uani 1 1 d . . . . .
H63A H 0.485303 0.298245 1.010321 0.058 Uiso 1 1 calc R U . . .
H63B H 0.568287 0.317802 1.091245 0.058 Uiso 1 1 calc R U . . .
H63C H 0.574322 0.286525 1.002178 0.058 Uiso 1 1 calc R U . . .
C64 C 0.5240(3) 0.32186(11) 0.4397(4) 0.0295(10) Uani 1 1 d . . . . .
H64 H 0.552494 0.344377 0.463756 0.035 Uiso 1 1 calc R U . . .
C65 C 0.5878(3) 0.29703(15) 0.4186(5) 0.0451(13) Uani 1 1 d . . . . .
H65A H 0.632689 0.293418 0.498572 0.068 Uiso 1 1 calc R U . . .
H65B H 0.611186 0.306473 0.355681 0.068 Uiso 1 1 calc R U . . .
H65C H 0.560401 0.275211 0.388071 0.068 Uiso 1 1 calc R U . . .
C66 C 0.4512(3) 0.32710(15) 0.3179(5) 0.0450(13) Uani 1 1 d . . . . .
H66A H 0.423704 0.305167 0.289546 0.068 Uiso 1 1 calc R U . . .
H66B H 0.472189 0.336451 0.252186 0.068 Uiso 1 1 calc R U . . .
H66C H 0.410875 0.343035 0.333893 0.068 Uiso 1 1 calc R U . . .
C67 C 0.2805(3) 0.43896(10) 0.5825(4) 0.0249(9) Uani 1 1 d . . . . .
C68 C 0.2518(3) 0.39120(11) 0.4423(4) 0.0269(9) Uani 1 1 d . . . . .
C69 C 0.2065(3) 0.45674(11) 0.5207(5) 0.0302(10) Uani 1 1 d . . . . .
C70 C 0.1744(3) 0.40314(12) 0.3630(5) 0.0340(10) Uani 1 1 d . . . . .
C71 C 0.2685(3) 0.35627(11) 0.4339(4) 0.0284(9) Uani 1 1 d . . . . .
H71 H 0.319914 0.347100 0.486503 0.034 Uiso 1 1 calc R U . . .
C72 C 0.2114(3) 0.33490(12) 0.3504(5) 0.0350(11) Uani 1 1 d . . . . .
H72 H 0.224576 0.311483 0.345564 0.042 Uiso 1 1 calc R U . . .
C73 C 0.1352(3) 0.34738(14) 0.2739(5) 0.0450(13) Uani 1 1 d . . . . .
H73 H 0.096360 0.332804 0.216105 0.054 Uiso 1 1 calc R U . . .
C74 C 0.1168(3) 0.38154(14) 0.2833(5) 0.0439(13) Uani 1 1 d . . . . .
H74 H 0.063906 0.390192 0.234283 0.053 Uiso 1 1 calc R U . . .
C75 C 0.3238(3) 0.44898(11) 0.7071(4) 0.0291(10) Uani 1 1 d . . . . .
H75 H 0.374635 0.437898 0.751736 0.035 Uiso 1 1 calc R U . . .
C76 C 0.2936(3) 0.47479(12) 0.7664(5) 0.0362(11) Uani 1 1 d . . . . .
H76 H 0.324854 0.481354 0.850101 0.043 Uiso 1 1 calc R U . . .
C77 C 0.2196(3) 0.49096(13) 0.7061(5) 0.0432(13) Uani 1 1 d . . . . .
H77 H 0.198965 0.508220 0.748300 0.052 Uiso 1 1 calc R U . . .
C78 C 0.1756(3) 0.48186(12) 0.5838(5) 0.0410(12) Uani 1 1 d . . . . .
H78 H 0.123814 0.492675 0.541807 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N4 2.053(3) . ?
Au1 C3 1.986(4) . ?
S1 C33 1.761(4) . ?
S1 C35 1.757(5) . ?
N4 C28 1.390(6) . ?
N4 C34 1.387(5) . ?
N5 C1 1.387(5) . ?
N5 C3 1.342(5) . ?
N5 C16 1.445(5) . ?
N6 C2 1.388(6) . ?
N6 C3 1.351(5) . ?
N6 C4 1.440(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.340(6) . ?
C2 H2 0.9500 . ?
C4 C5 1.401(6) . ?
C4 C9 1.398(6) . ?
C5 C6 1.395(6) . ?
C5 C13 1.515(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(7) . ?
C9 C10 1.523(7) . ?
C10 H10 1.0000 . ?
C10 C11 1.533(8) . ?
C10 C12 1.536(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.532(6) . ?
C13 C15 1.531(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.387(6) . ?
C16 C21 1.403(6) . ?
C17 C18 1.393(6) . ?
C17 C25 1.517(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(6) . ?
C21 C22 1.516(6) . ?
C22 H22 1.0000 . ?
C22 C23 1.504(7) . ?
C22 C24 1.532(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.525(7) . ?
C25 C27 1.528(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.395(6) . ?
C28 C33 1.407(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(6) . ?
C34 C35 1.417(7) . ?
C34 C39 1.391(6) . ?
C35 C36 1.372(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.405(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.373(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.403(6) . ?
C39 H39 0.9500 . ?
Au2 N3 2.028(3) . ?
Au2 C54 1.979(4) . ?
S2 C69 1.767(5) . ?
S2 C70 1.775(5) . ?
N1 C53 1.381(5) . ?
N1 C54 1.352(5) . ?
N1 C55 1.440(5) . ?
N2 C40 1.452(5) . ?
N2 C52 1.393(5) . ?
N2 C54 1.337(5) . ?
N3 C67 1.392(5) . ?
N3 C68 1.385(6) . ?
C40 C41 1.394(6) . ?
C40 C45 1.393(6) . ?
C41 C42 1.390(6) . ?
C41 C49 1.518(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(6) . ?
C45 C46 1.509(6) . ?
C46 H46 1.0000 . ?
C46 C47 1.516(8) . ?
C46 C48 1.507(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 1.0000 . ?
C49 C50 1.477(8) . ?
C49 C51 1.505(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.346(6) . ?
C53 H53 0.9500 . ?
C55 C56 1.398(6) . ?
C55 C60 1.397(6) . ?
C56 C57 1.404(6) . ?
C56 C64 1.524(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.377(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.374(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.395(6) . ?
C60 C61 1.524(6) . ?
C61 H61 1.0000 . ?
C61 C62 1.523(7) . ?
C61 C63 1.523(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 1.0000 . ?
C64 C65 1.522(6) . ?
C64 C66 1.529(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.405(6) . ?
C67 C75 1.404(6) . ?
C68 C70 1.406(6) . ?
C68 C71 1.407(6) . ?
C69 C78 1.402(7) . ?
C70 C74 1.379(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.389(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.387(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.385(8) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.389(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.372(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.376(8) . ?
C78 H78 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Au1 N4 174.91(15) . . ?
C35 S1 C33 100.3(2) . . ?
C28 N4 Au1 118.0(3) . . ?
C34 N4 Au1 118.9(3) . . ?
C34 N4 C28 121.5(4) . . ?
C1 N5 C16 126.3(3) . . ?
C3 N5 C1 110.6(3) . . ?
C3 N5 C16 123.1(3) . . ?
C2 N6 C4 125.0(4) . . ?
C3 N6 C2 109.9(4) . . ?
C3 N6 C4 125.0(4) . . ?
N5 C1 H1 126.7 . . ?
C2 C1 N5 106.7(4) . . ?
C2 C1 H1 126.7 . . ?
N6 C2 H2 126.4 . . ?
C1 C2 N6 107.1(4) . . ?
C1 C2 H2 126.4 . . ?
N5 C3 Au1 124.0(3) . . ?
N5 C3 N6 105.7(4) . . ?
N6 C3 Au1 129.9(3) . . ?
C5 C4 N6 117.6(4) . . ?
C9 C4 N6 118.9(4) . . ?
C9 C4 C5 123.5(4) . . ?
C4 C5 C13 121.6(4) . . ?
C6 C5 C4 116.7(4) . . ?
C6 C5 C13 121.7(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(5) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.7(5) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C10 122.1(4) . . ?
C8 C9 C4 116.5(4) . . ?
C8 C9 C10 121.4(4) . . ?
C9 C10 H10 107.9 . . ?
C9 C10 C11 109.7(4) . . ?
C9 C10 C12 113.4(5) . . ?
C11 C10 H10 107.9 . . ?
C11 C10 C12 110.0(4) . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13 107.5 . . ?
C5 C13 C14 113.8(4) . . ?
C5 C13 C15 111.3(4) . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C15 C13 C14 109.0(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N5 119.0(4) . . ?
C17 C16 C21 123.2(4) . . ?
C21 C16 N5 117.8(4) . . ?
C16 C17 C18 117.5(4) . . ?
C16 C17 C25 121.3(4) . . ?
C18 C17 C25 121.2(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.7(4) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(4) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C22 121.8(4) . . ?
C20 C21 C16 116.8(4) . . ?
C20 C21 C22 121.4(4) . . ?
C21 C22 H22 107.6 . . ?
C21 C22 C24 112.5(4) . . ?
C23 C22 C21 109.9(4) . . ?
C23 C22 H22 107.6 . . ?
C23 C22 C24 111.4(4) . . ?
C24 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25 107.2 . . ?
C17 C25 C26 111.2(4) . . ?
C17 C25 C27 113.3(4) . . ?
C26 C25 H25 107.2 . . ?
C26 C25 C27 110.5(4) . . ?
C27 C25 H25 107.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 C29 120.5(4) . . ?
N4 C28 C33 123.7(4) . . ?
C29 C28 C33 115.9(4) . . ?
C28 C29 H29 118.6 . . ?
C30 C29 C28 122.9(4) . . ?
C30 C29 H29 118.6 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 121.0 . . ?
C30 C31 C32 117.9(4) . . ?
C32 C31 H31 121.0 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.5(4) . . ?
C33 C32 H32 119.2 . . ?
C28 C33 S1 120.7(3) . . ?
C32 C33 S1 117.9(3) . . ?
C32 C33 C28 121.3(4) . . ?
N4 C34 C35 123.2(4) . . ?
N4 C34 C39 120.2(4) . . ?
C39 C34 C35 116.6(4) . . ?
C34 C35 S1 120.9(3) . . ?
C36 C35 S1 117.8(4) . . ?
C36 C35 C34 120.9(4) . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.5(5) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 H37 120.8 . . ?
C38 C37 C36 118.3(4) . . ?
C38 C37 H37 120.8 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(5) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 122.2(4) . . ?
C34 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C54 Au2 N3 178.84(15) . . ?
C69 S2 C70 98.4(2) . . ?
C53 N1 C55 126.2(3) . . ?
C54 N1 C53 111.2(3) . . ?
C54 N1 C55 122.4(3) . . ?
C52 N2 C40 124.9(3) . . ?
C54 N2 C40 124.3(3) . . ?
C54 N2 C52 110.7(3) . . ?
C67 N3 Au2 119.9(3) . . ?
C68 N3 Au2 120.6(3) . . ?
C68 N3 C67 118.6(4) . . ?
C41 C40 N2 117.8(4) . . ?
C45 C40 N2 118.8(4) . . ?
C45 C40 C41 123.4(4) . . ?
C40 C41 C49 122.3(4) . . ?
C42 C41 C40 117.1(4) . . ?
C42 C41 C49 120.5(4) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(4) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.5(4) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 119.0 . . ?
C43 C44 C45 122.0(4) . . ?
C45 C44 H44 119.0 . . ?
C40 C45 C46 122.2(4) . . ?
C44 C45 C40 116.6(4) . . ?
C44 C45 C46 121.2(4) . . ?
C45 C46 H46 107.6 . . ?
C45 C46 C47 113.5(4) . . ?
C47 C46 H46 107.6 . . ?
C48 C46 C45 110.3(5) . . ?
C48 C46 H46 107.6 . . ?
C48 C46 C47 110.0(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C49 H49 107.2 . . ?
C50 C49 C41 112.1(5) . . ?
C50 C49 H49 107.2 . . ?
C50 C49 C51 110.7(6) . . ?
C51 C49 C41 112.3(4) . . ?
C51 C49 H49 107.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N2 C52 H52 126.6 . . ?
C53 C52 N2 106.8(4) . . ?
C53 C52 H52 126.6 . . ?
N1 C53 H53 126.9 . . ?
C52 C53 N1 106.2(4) . . ?
C52 C53 H53 126.9 . . ?
N1 C54 Au2 125.2(3) . . ?
N2 C54 Au2 129.7(3) . . ?
N2 C54 N1 105.1(3) . . ?
C56 C55 N1 117.5(4) . . ?
C60 C55 N1 118.9(4) . . ?
C60 C55 C56 123.6(4) . . ?
C55 C56 C57 117.0(4) . . ?
C55 C56 C64 122.6(4) . . ?
C57 C56 C64 120.3(4) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.5(4) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.8(4) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 119.2 . . ?
C58 C59 C60 121.6(4) . . ?
C60 C59 H59 119.2 . . ?
C55 C60 C61 122.4(4) . . ?
C59 C60 C55 116.4(4) . . ?
C59 C60 C61 121.2(4) . . ?
C60 C61 H61 107.9 . . ?
C62 C61 C60 111.3(4) . . ?
C62 C61 H61 107.9 . . ?
C62 C61 C63 108.3(4) . . ?
C63 C61 C60 113.4(4) . . ?
C63 C61 H61 107.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C56 C64 H64 107.6 . . ?
C56 C64 C66 112.1(4) . . ?
C65 C64 C56 110.7(4) . . ?
C65 C64 H64 107.6 . . ?
C65 C64 C66 111.0(4) . . ?
C66 C64 H64 107.6 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N3 C67 C69 122.6(4) . . ?
N3 C67 C75 120.8(4) . . ?
C75 C67 C69 116.6(4) . . ?
N3 C68 C70 122.7(4) . . ?
N3 C68 C71 120.6(4) . . ?
C70 C68 C71 116.6(4) . . ?
C67 C69 S2 118.5(4) . . ?
C78 C69 S2 120.3(4) . . ?
C78 C69 C67 121.1(5) . . ?
C68 C70 S2 118.3(4) . . ?
C74 C70 S2 119.9(4) . . ?
C74 C70 C68 121.7(5) . . ?
C68 C71 H71 119.3 . . ?
C72 C71 C68 121.3(4) . . ?
C72 C71 H71 119.3 . . ?
C71 C72 H72 119.6 . . ?
C73 C72 C71 120.7(5) . . ?
C73 C72 H72 119.6 . . ?
C72 C73 H73 120.7 . . ?
C74 C73 C72 118.7(5) . . ?
C74 C73 H73 120.7 . . ?
C70 C74 C73 120.9(5) . . ?
C70 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
C67 C75 H75 119.4 . . ?
C76 C75 C67 121.3(4) . . ?
C76 C75 H75 119.4 . . ?
C75 C76 H76 119.4 . . ?
C77 C76 C75 121.2(5) . . ?
C77 C76 H76 119.4 . . ?
C76 C77 H77 120.4 . . ?
C76 C77 C78 119.1(5) . . ?
C78 C77 H77 120.4 . . ?
C69 C78 H78 119.7 . . ?
C77 C78 C69 120.6(5) . . ?
C77 C78 H78 119.7 . . ?

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 N4 C28 C29 -6.2(5) . . . . ?
Au1 N4 C28 C33 173.8(3) . . . . ?
Au1 N4 C34 C35 -174.2(3) . . . . ?
Au1 N4 C34 C39 5.5(5) . . . . ?
S1 C35 C36 C37 169.0(4) . . . . ?
N4 C28 C29 C30 -177.6(4) . . . . ?
N4 C28 C33 S1 -6.6(6) . . . . ?
N4 C28 C33 C32 176.5(4) . . . . ?
N4 C34 C35 S1 7.1(6) . . . . ?
N4 C34 C35 C36 179.7(4) . . . . ?
N4 C34 C39 C38 -176.5(4) . . . . ?
N5 C1 C2 N6 -0.9(5) . . . . ?
N5 C16 C17 C18 -180.0(4) . . . . ?
N5 C16 C17 C25 -1.0(6) . . . . ?
N5 C16 C21 C20 178.9(4) . . . . ?
N5 C16 C21 C22 -0.7(6) . . . . ?
N6 C4 C5 C6 -179.8(4) . . . . ?
N6 C4 C5 C13 -2.6(6) . . . . ?
N6 C4 C9 C8 -178.3(4) . . . . ?
N6 C4 C9 C10 0.5(7) . . . . ?
C1 N5 C3 Au1 172.2(3) . . . . ?
C1 N5 C3 N6 -1.0(5) . . . . ?
C1 N5 C16 C17 99.6(5) . . . . ?
C1 N5 C16 C21 -82.7(5) . . . . ?
C2 N6 C3 Au1 -172.2(3) . . . . ?
C2 N6 C3 N5 0.4(5) . . . . ?
C2 N6 C4 C5 -73.8(6) . . . . ?
C2 N6 C4 C9 104.8(5) . . . . ?
C3 N5 C1 C2 1.2(5) . . . . ?
C3 N5 C16 C17 -83.7(5) . . . . ?
C3 N5 C16 C21 94.0(5) . . . . ?
C3 N6 C2 C1 0.3(5) . . . . ?
C3 N6 C4 C5 104.1(5) . . . . ?
C3 N6 C4 C9 -77.3(5) . . . . ?
C4 N6 C2 C1 178.5(4) . . . . ?
C4 N6 C3 Au1 9.6(6) . . . . ?
C4 N6 C3 N5 -177.8(4) . . . . ?
C4 C5 C6 C7 -2.5(8) . . . . ?
C4 C5 C13 C14 155.8(4) . . . . ?
C4 C5 C13 C15 -80.6(5) . . . . ?
C4 C9 C10 C11 -83.8(6) . . . . ?
C4 C9 C10 C12 152.8(5) . . . . ?
C5 C4 C9 C8 0.2(7) . . . . ?
C5 C4 C9 C10 179.0(4) . . . . ?
C5 C6 C7 C8 1.5(9) . . . . ?
C6 C5 C13 C14 -27.1(6) . . . . ?
C6 C5 C13 C15 96.5(5) . . . . ?
C6 C7 C8 C9 0.6(10) . . . . ?
C7 C8 C9 C4 -1.4(8) . . . . ?
C7 C8 C9 C10 179.9(5) . . . . ?
C8 C9 C10 C11 94.8(6) . . . . ?
C8 C9 C10 C12 -28.5(7) . . . . ?
C9 C4 C5 C6 1.7(7) . . . . ?
C9 C4 C5 C13 178.9(4) . . . . ?
C13 C5 C6 C7 -179.8(5) . . . . ?
C16 N5 C1 C2 178.3(4) . . . . ?
C16 N5 C3 Au1 -5.0(6) . . . . ?
C16 N5 C3 N6 -178.2(4) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
C16 C17 C25 C26 -91.0(5) . . . . ?
C16 C17 C25 C27 143.8(5) . . . . ?
C16 C21 C22 C23 102.3(5) . . . . ?
C16 C21 C22 C24 -133.1(5) . . . . ?
C17 C16 C21 C20 -3.5(6) . . . . ?
C17 C16 C21 C22 176.9(4) . . . . ?
C17 C18 C19 C20 -1.1(7) . . . . ?
C18 C17 C25 C26 87.9(5) . . . . ?
C18 C17 C25 C27 -37.3(6) . . . . ?
C18 C19 C20 C21 0.0(7) . . . . ?
C19 C20 C21 C16 2.2(6) . . . . ?
C19 C20 C21 C22 -178.2(4) . . . . ?
C20 C21 C22 C23 -77.4(6) . . . . ?
C20 C21 C22 C24 47.3(6) . . . . ?
C21 C16 C17 C18 2.5(6) . . . . ?
C21 C16 C17 C25 -178.6(4) . . . . ?
C25 C17 C18 C19 -179.1(4) . . . . ?
C28 N4 C34 C35 20.4(6) . . . . ?
C28 N4 C34 C39 -159.9(4) . . . . ?
C28 C29 C30 C31 0.2(7) . . . . ?
C29 C28 C33 S1 173.3(3) . . . . ?
C29 C28 C33 C32 -3.6(6) . . . . ?
C29 C30 C31 C32 -1.9(7) . . . . ?
C30 C31 C32 C33 0.8(7) . . . . ?
C31 C32 C33 S1 -174.9(3) . . . . ?
C31 C32 C33 C28 2.1(7) . . . . ?
C33 S1 C35 C34 -26.8(4) . . . . ?
C33 S1 C35 C36 160.4(4) . . . . ?
C33 C28 C29 C30 2.5(6) . . . . ?
C34 N4 C28 C29 159.3(4) . . . . ?
C34 N4 C28 C33 -20.7(6) . . . . ?
C34 C35 C36 C37 -3.8(7) . . . . ?
C35 S1 C33 C28 26.5(4) . . . . ?
C35 S1 C33 C32 -156.4(4) . . . . ?
C35 C34 C39 C38 3.2(7) . . . . ?
C35 C36 C37 C38 4.5(8) . . . . ?
C36 C37 C38 C39 -1.3(7) . . . . ?
C37 C38 C39 C34 -2.5(7) . . . . ?
C39 C34 C35 S1 -172.6(3) . . . . ?
C39 C34 C35 C36 0.0(7) . . . . ?
Au2 N3 C67 C69 158.1(3) . . . . ?
Au2 N3 C67 C75 -23.3(5) . . . . ?
Au2 N3 C68 C70 -157.9(3) . . . . ?
Au2 N3 C68 C71 22.5(5) . . . . ?
S2 C69 C78 C77 -174.8(4) . . . . ?
S2 C70 C74 C73 172.6(4) . . . . ?
N1 C55 C56 C57 -177.5(4) . . . . ?
N1 C55 C56 C64 4.4(6) . . . . ?
N1 C55 C60 C59 177.3(4) . . . . ?
N1 C55 C60 C61 -0.7(6) . . . . ?
N2 C40 C41 C42 -178.7(4) . . . . ?
N2 C40 C41 C49 4.2(6) . . . . ?
N2 C40 C45 C44 179.2(4) . . . . ?
N2 C40 C45 C46 -0.9(7) . . . . ?
N2 C52 C53 N1 -0.7(5) . . . . ?
N3 C67 C69 S2 -6.6(6) . . . . ?
N3 C67 C69 C78 175.1(4) . . . . ?
N3 C67 C75 C76 -177.5(4) . . . . ?
N3 C68 C70 S2 6.0(6) . . . . ?
N3 C68 C70 C74 -178.0(5) . . . . ?
N3 C68 C71 C72 -179.8(4) . . . . ?
C40 N2 C52 C53 -176.3(4) . . . . ?
C40 N2 C54 Au2 -3.5(6) . . . . ?
C40 N2 C54 N1 176.7(3) . . . . ?
C40 C41 C42 C43 -1.0(7) . . . . ?
C40 C41 C49 C50 108.1(6) . . . . ?
C40 C41 C49 C51 -126.6(6) . . . . ?
C40 C45 C46 C47 -141.2(5) . . . . ?
C40 C45 C46 C48 94.9(6) . . . . ?
C41 C40 C45 C44 -2.4(7) . . . . ?
C41 C40 C45 C46 177.5(4) . . . . ?
C41 C42 C43 C44 -1.2(8) . . . . ?
C42 C41 C49 C50 -68.9(7) . . . . ?
C42 C41 C49 C51 56.4(7) . . . . ?
C42 C43 C44 C45 1.8(8) . . . . ?
C43 C44 C45 C40 -0.1(7) . . . . ?
C43 C44 C45 C46 -180.0(5) . . . . ?
C44 C45 C46 C47 38.8(7) . . . . ?
C44 C45 C46 C48 -85.2(6) . . . . ?
C45 C40 C41 C42 2.9(7) . . . . ?
C45 C40 C41 C49 -174.2(4) . . . . ?
C49 C41 C42 C43 176.1(5) . . . . ?
C52 N2 C40 C41 84.5(5) . . . . ?
C52 N2 C40 C45 -97.0(5) . . . . ?
C52 N2 C54 Au2 179.7(3) . . . . ?
C52 N2 C54 N1 -0.1(4) . . . . ?
C53 N1 C54 Au2 179.8(3) . . . . ?
C53 N1 C54 N2 -0.4(4) . . . . ?
C53 N1 C55 C56 -93.4(5) . . . . ?
C53 N1 C55 C60 88.9(5) . . . . ?
C54 N1 C53 C52 0.7(5) . . . . ?
C54 N1 C55 C56 81.3(5) . . . . ?
C54 N1 C55 C60 -96.3(5) . . . . ?
C54 N2 C40 C41 -91.8(5) . . . . ?
C54 N2 C40 C45 86.7(5) . . . . ?
C54 N2 C52 C53 0.5(5) . . . . ?
C55 N1 C53 C52 176.0(4) . . . . ?
C55 N1 C54 Au2 4.3(5) . . . . ?
C55 N1 C54 N2 -175.9(3) . . . . ?
C55 C56 C57 C58 0.7(6) . . . . ?
C55 C56 C64 C65 102.3(5) . . . . ?
C55 C56 C64 C66 -133.2(4) . . . . ?
C55 C60 C61 C62 90.1(5) . . . . ?
C55 C60 C61 C63 -147.6(4) . . . . ?
C56 C55 C60 C59 -0.2(6) . . . . ?
C56 C55 C60 C61 -178.2(4) . . . . ?
C56 C57 C58 C59 -1.2(7) . . . . ?
C57 C56 C64 C65 -75.7(5) . . . . ?
C57 C56 C64 C66 48.8(6) . . . . ?
C57 C58 C59 C60 1.0(7) . . . . ?
C58 C59 C60 C55 -0.3(7) . . . . ?
C58 C59 C60 C61 177.7(4) . . . . ?
C59 C60 C61 C62 -87.8(5) . . . . ?
C59 C60 C61 C63 34.5(6) . . . . ?
C60 C55 C56 C57 0.0(6) . . . . ?
C60 C55 C56 C64 -178.0(4) . . . . ?
C64 C56 C57 C58 178.7(4) . . . . ?
C67 N3 C68 C70 33.5(6) . . . . ?
C67 N3 C68 C71 -146.0(4) . . . . ?
C67 C69 C78 C77 3.5(7) . . . . ?
C67 C75 C76 C77 1.3(7) . . . . ?
C68 N3 C67 C69 -33.2(6) . . . . ?
C68 N3 C67 C75 145.3(4) . . . . ?
C68 C70 C74 C73 -3.3(8) . . . . ?
C68 C71 C72 C73 -1.1(7) . . . . ?
C69 S2 C70 C68 -35.8(4) . . . . ?
C69 S2 C70 C74 148.1(4) . . . . ?
C69 C67 C75 C76 1.1(6) . . . . ?
C70 S2 C69 C67 36.1(4) . . . . ?
C70 S2 C69 C78 -145.6(4) . . . . ?
C70 C68 C71 C72 0.6(7) . . . . ?
C71 C68 C70 S2 -174.5(3) . . . . ?
C71 C68 C70 C74 1.5(7) . . . . ?
C71 C72 C73 C74 -0.7(8) . . . . ?
C72 C73 C74 C70 2.8(9) . . . . ?
C75 C67 C69 S2 174.8(3) . . . . ?
C75 C67 C69 C78 -3.5(6) . . . . ?
C75 C76 C77 C78 -1.4(8) . . . . ?
C76 C77 C78 C69 -0.9(8) . . . . ?

_olex2_date_sample_data_collection 2020-12-11
_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_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 1.202
_oxdiff_exptl_absorpt_empirical_full_min 0.901
####################################################################### 
# 
# 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_em180-2
_database_code_depnum_ccdc_archive 'CCDC 2120387'
loop_
_audit_author_name
_audit_author_address
'Min Peng'
;Ghent University
Belgium
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_audit_creation_date             2021-04-14
_audit_creation_method           
;
Olex2 1.3
(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         'C35 H40 Au N3 S'
_chemical_formula_sum            'C35 H40 Au N3 S'
_chemical_formula_weight         731.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H52 Au N3 S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.07582(15)
_cell_length_b                   18.5823(2)
_cell_length_c                   28.4054(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5846.22(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9130
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.6000
_cell_measurement_theta_min      3.0750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.340
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -2 -17 0.0016
7 -4 -1 0.0811
-5 9 3 0.0037
2 -11 1 0.0794
-2 -11 4 0.0758
2 -3 17 0.0756
-1 -1 18 0.0566
6 6 0 0.0446
7 3 -6 0.0328

_exptl_crystal_preparation       synthesis
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.077
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
-2.6648 -1.7145 -16.9217 -0.6879 -0.7257 0.0092
6.7667 -3.9736 -1.1975 0.1613 0.1690 -0.9723
-4.6522 9.0383 2.5020 -0.3309 0.3126 0.8904
2.1627 -11.4952 0.6013 0.5740 -0.5434 -0.6126
-1.5362 -11.4490 4.3180 0.7223 -0.6845 -0.0991
1.8501 -3.1407 17.1578 0.9222 0.3827 -0.0561
-1.0564 -0.9444 18.1812 0.8527 0.3534 0.3847
6.2727 5.9001 0.3797 -0.2323 0.7802 -0.5808
6.5099 3.2154 -6.0984 -0.3953 0.4610 -0.7945

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28502
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.866
_diffrn_reflns_theta_min         3.112
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  38.00   1.00    1.20    --  -41.68  19.00  60.00  121
  2  ω     27.00  98.00   1.00    1.20    --   41.68-125.00   0.00   71
  3  ω     97.00 178.00   1.00    6.30    --  106.01 125.00  60.00   81
  4  ω    103.00 178.00   1.00    6.30    --  106.01  77.00 -90.00   75
  5  ω     77.00 178.00   1.00    6.30    --  106.01  61.00-120.00  101
  6  ω    103.00 178.00   1.00    6.30    --  106.01  77.00 150.00   75
  7  ω   -116.00 -17.00   1.00    1.20    --  -41.68 -37.00   8.00   99
  8  ω   -115.00 -14.00   1.00    1.20    --  -41.68 -57.00 -90.00  101
  9  ω     77.00 178.00   1.00    6.30    --  106.01  61.00   0.00  101
 10  ω     78.00 122.00   1.00    6.30    --  106.01  30.00 120.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0042757000
_diffrn_orient_matrix_UB_12      -0.0467927000
_diffrn_orient_matrix_UB_13      0.0447202000
_diffrn_orient_matrix_UB_21      0.0654439000
_diffrn_orient_matrix_UB_22      0.0609627000
_diffrn_orient_matrix_UB_23      0.0264055000
_diffrn_orient_matrix_UB_31      -0.1227100000
_diffrn_orient_matrix_UB_32      0.0310204000
_diffrn_orient_matrix_UB_33      0.0156381000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4684
_reflns_number_total             5832
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.644
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5832
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+3.6478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1069
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C10(H10), C12(H12), C18(H18), C20(H20), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C13(H13A,
 H13B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B),
 C21(H21A,H21B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32),
 C33(H33), C34(H34)
;
_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 0.51457(2) 0.70965(2) 0.32619(2) 0.03337(9) Uani 1 1 d . . . . .
S1 S 0.74428(15) 0.51642(8) 0.40038(6) 0.0516(4) Uani 1 1 d . . . . .
N1 N 0.5783(4) 0.6090(2) 0.34160(19) 0.0403(10) Uani 1 1 d . . . . .
N2 N 0.4123(4) 0.8411(2) 0.27637(16) 0.0322(9) Uani 1 1 d . . . . .
N3 N 0.4143(4) 0.8546(2) 0.35235(16) 0.0325(9) Uani 1 1 d . . . . .
C1 C 0.4462(5) 0.8081(3) 0.31686(19) 0.0333(10) Uani 1 1 d . . . . .
C2 C 0.3585(4) 0.9063(2) 0.2866(2) 0.0352(11) Uani 1 1 d . . . . .
H2 H 0.326711 0.939580 0.264360 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3592(5) 0.9141(2) 0.3331(2) 0.0359(12) Uani 1 1 d . . . . .
H3 H 0.327253 0.953806 0.350085 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4350(5) 0.8425(3) 0.4038(2) 0.0372(11) Uani 1 1 d . . . . .
C5 C 0.3944(6) 0.9088(3) 0.4313(2) 0.0454(13) Uani 1 1 d . . . . .
H5A H 0.307687 0.917911 0.425267 0.055 Uiso 1 1 calc R U . . .
H5B H 0.440496 0.951400 0.420488 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3621(5) 0.7776(3) 0.4210(2) 0.0400(12) Uani 1 1 d . . . . .
H6A H 0.386597 0.734089 0.403259 0.048 Uiso 1 1 calc R U . . .
H6B H 0.275083 0.786012 0.415209 0.048 Uiso 1 1 calc R U . . .
C7 C 0.5694(5) 0.8299(3) 0.4132(2) 0.0429(12) Uani 1 1 d . . . . .
H7A H 0.616458 0.872035 0.402372 0.051 Uiso 1 1 calc R U . . .
H7B H 0.597266 0.787145 0.395440 0.051 Uiso 1 1 calc R U . . .
C8 C 0.5901(6) 0.8181(4) 0.4660(2) 0.0547(16) Uani 1 1 d . . . . .
H8 H 0.677883 0.809485 0.471902 0.066 Uiso 1 1 calc R U . . .
C9 C 0.5487(7) 0.8847(4) 0.4938(3) 0.0632(18) Uani 1 1 d . . . . .
H9A H 0.561678 0.876843 0.527903 0.076 Uiso 1 1 calc R U . . .
H9B H 0.596291 0.927286 0.484069 0.076 Uiso 1 1 calc R U . . .
C10 C 0.4148(6) 0.8977(3) 0.4841(2) 0.0525(15) Uani 1 1 d . . . . .
H10 H 0.387596 0.941573 0.501614 0.063 Uiso 1 1 calc R U . . .
C11 C 0.3410(7) 0.8323(4) 0.5007(2) 0.0557(16) Uani 1 1 d . . . . .
H11A H 0.351998 0.825120 0.534944 0.067 Uiso 1 1 calc R U . . .
H11B H 0.254080 0.840495 0.494518 0.067 Uiso 1 1 calc R U . . .
C12 C 0.3840(6) 0.7658(3) 0.4740(2) 0.0503(15) Uani 1 1 d . . . . .
H12 H 0.336865 0.722955 0.484757 0.060 Uiso 1 1 calc R U . . .
C13 C 0.5172(6) 0.7521(4) 0.4819(3) 0.0565(16) Uani 1 1 d . . . . .
H13A H 0.542882 0.709242 0.463735 0.068 Uiso 1 1 calc R U . . .
H13B H 0.532333 0.742579 0.515667 0.068 Uiso 1 1 calc R U . . .
C14 C 0.4392(4) 0.8144(3) 0.2279(2) 0.0354(11) Uani 1 1 d . . . . .
C15 C 0.3815(5) 0.8642(3) 0.1914(2) 0.0404(12) Uani 1 1 d . . . . .
H15A H 0.292952 0.865104 0.195995 0.048 Uiso 1 1 calc R U . . .
H15B H 0.412476 0.913739 0.195704 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3905(5) 0.7381(3) 0.2203(2) 0.0383(12) Uani 1 1 d . . . . .
H16A H 0.301748 0.737761 0.224579 0.046 Uiso 1 1 calc R U . . .
H16B H 0.426320 0.705063 0.243856 0.046 Uiso 1 1 calc R U . . .
C17 C 0.5766(5) 0.8145(3) 0.2207(2) 0.0369(11) Uani 1 1 d . . . . .
H17A H 0.608596 0.863603 0.225793 0.044 Uiso 1 1 calc R U . . .
H17B H 0.614939 0.782008 0.243993 0.044 Uiso 1 1 calc R U . . .
C18 C 0.6074(5) 0.7892(3) 0.1707(2) 0.0388(12) Uani 1 1 d . . . . .
H18 H 0.696979 0.789889 0.166258 0.047 Uiso 1 1 calc R U . . .
C19 C 0.5481(5) 0.8396(3) 0.1348(2) 0.0428(12) Uani 1 1 d . . . . .
H19A H 0.568150 0.823692 0.102474 0.051 Uiso 1 1 calc R U . . .
H19B H 0.578971 0.889163 0.139059 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4102(5) 0.8384(3) 0.1419(2) 0.0430(12) Uani 1 1 d . . . . .
H20 H 0.371377 0.871363 0.118524 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3631(5) 0.7617(3) 0.1345(2) 0.0449(13) Uani 1 1 d . . . . .
H21A H 0.274335 0.760739 0.138412 0.054 Uiso 1 1 calc R U . . .
H21B H 0.382596 0.745256 0.102241 0.054 Uiso 1 1 calc R U . . .
C22 C 0.4222(5) 0.7123(3) 0.1704(2) 0.0401(12) Uani 1 1 d . . . . .
H22 H 0.391168 0.662247 0.165962 0.048 Uiso 1 1 calc R U . . .
C23 C 0.5602(6) 0.7126(3) 0.1635(2) 0.0411(12) Uani 1 1 d . . . . .
H23A H 0.598591 0.679706 0.186467 0.049 Uiso 1 1 calc R U . . .
H23B H 0.580328 0.695766 0.131413 0.049 Uiso 1 1 calc R U . . .
C24 C 0.7574(5) 0.5326(3) 0.3391(2) 0.0427(13) Uani 1 1 d . . . . .
C25 C 0.8547(5) 0.5047(3) 0.3142(3) 0.0496(15) Uani 1 1 d . . . . .
H25 H 0.908379 0.472099 0.329286 0.059 Uiso 1 1 calc R U . . .
C26 C 0.8738(5) 0.5235(3) 0.2684(3) 0.0500(16) Uani 1 1 d . . . . .
H26 H 0.941971 0.505405 0.251871 0.060 Uiso 1 1 calc R U . . .
C27 C 0.7929(5) 0.5694(3) 0.2459(2) 0.0465(14) Uani 1 1 d . . . . .
H27 H 0.805523 0.583004 0.214062 0.056 Uiso 1 1 calc R U . . .
C28 C 0.6934(5) 0.5952(3) 0.2705(2) 0.0426(13) Uani 1 1 d . . . . .
H28 H 0.636576 0.624608 0.254400 0.051 Uiso 1 1 calc R U . . .
C29 C 0.6743(5) 0.5797(3) 0.3174(2) 0.0396(12) Uani 1 1 d . . . . .
C30 C 0.5852(6) 0.5212(3) 0.4052(2) 0.0434(13) Uani 1 1 d . . . . .
C31 C 0.5257(7) 0.4807(3) 0.4394(2) 0.0517(15) Uani 1 1 d . . . . .
H31 H 0.568958 0.445018 0.456411 0.062 Uiso 1 1 calc R U . . .
C32 C 0.4060(7) 0.4917(3) 0.4489(2) 0.0528(15) Uani 1 1 d . . . . .
H32 H 0.366689 0.464853 0.472904 0.063 Uiso 1 1 calc R U . . .
C33 C 0.3425(6) 0.5427(3) 0.4228(2) 0.0485(14) Uani 1 1 d . . . . .
H33 H 0.259977 0.551869 0.429692 0.058 Uiso 1 1 calc R U . . .
C34 C 0.3989(5) 0.5799(3) 0.3872(2) 0.0440(13) Uani 1 1 d . . . . .
H34 H 0.353129 0.612473 0.368583 0.053 Uiso 1 1 calc R U . . .
C35 C 0.5229(5) 0.5708(3) 0.3775(2) 0.0399(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N1 2.046(4) . ?
Au1 C1 1.997(5) . ?
S1 C24 1.772(7) . ?
S1 C30 1.770(7) . ?
N1 C29 1.378(7) . ?
N1 C35 1.386(8) . ?
N2 C1 1.356(7) . ?
N2 C2 1.382(6) . ?
N2 C14 1.494(7) . ?
N3 C1 1.374(7) . ?
N3 C3 1.376(6) . ?
N3 C4 1.496(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.330(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.528(7) . ?
C4 C6 1.531(7) . ?
C4 C7 1.530(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C10 1.533(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C12 1.542(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.533(9) . ?
C8 H8 1.0000 . ?
C8 C9 1.538(10) . ?
C8 C13 1.537(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.527(10) . ?
C10 H10 1.0000 . ?
C10 C11 1.539(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.526(9) . ?
C12 H12 1.0000 . ?
C12 C13 1.514(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.529(7) . ?
C14 C16 1.533(6) . ?
C14 C17 1.536(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C20 1.519(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C22 1.537(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.535(8) . ?
C18 H18 1.0000 . ?
C18 C19 1.532(8) . ?
C18 C23 1.530(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.540(8) . ?
C20 H20 1.0000 . ?
C20 C21 1.532(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.521(8) . ?
C22 H22 1.0000 . ?
C22 C23 1.540(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.389(9) . ?
C24 C29 1.412(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.366(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(9) . ?
C30 C31 1.394(9) . ?
C30 C35 1.395(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.368(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.411(8) . ?

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 N1 175.0(2) . . ?
C30 S1 C24 98.6(3) . . ?
C29 N1 Au1 121.3(4) . . ?
C29 N1 C35 120.4(4) . . ?
C35 N1 Au1 118.3(3) . . ?
C1 N2 C2 109.8(4) . . ?
C1 N2 C14 125.2(4) . . ?
C2 N2 C14 124.8(4) . . ?
C1 N3 C3 109.1(4) . . ?
C1 N3 C4 125.6(4) . . ?
C3 N3 C4 125.3(4) . . ?
N2 C1 Au1 129.2(4) . . ?
N2 C1 N3 105.4(4) . . ?
N3 C1 Au1 125.2(4) . . ?
N2 C2 H2 126.3 . . ?
C3 C2 N2 107.5(5) . . ?
C3 C2 H2 126.3 . . ?
N3 C3 H3 125.9 . . ?
C2 C3 N3 108.1(5) . . ?
C2 C3 H3 125.9 . . ?
N3 C4 C5 109.4(4) . . ?
N3 C4 C6 110.4(4) . . ?
N3 C4 C7 110.1(4) . . ?
C5 C4 C6 108.5(5) . . ?
C5 C4 C7 108.7(5) . . ?
C7 C4 C6 109.7(4) . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C4 C5 C10 110.4(5) . . ?
H5A C5 H5B 108.1 . . ?
C10 C5 H5A 109.6 . . ?
C10 C5 H5B 109.6 . . ?
C4 C6 H6A 109.7 . . ?
C4 C6 H6B 109.7 . . ?
C4 C6 C12 109.9(5) . . ?
H6A C6 H6B 108.2 . . ?
C12 C6 H6A 109.7 . . ?
C12 C6 H6B 109.7 . . ?
C4 C7 H7A 109.7 . . ?
C4 C7 H7B 109.7 . . ?
C4 C7 C8 109.8(5) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C7 C8 H8 109.4 . . ?
C7 C8 C9 110.1(6) . . ?
C7 C8 C13 108.8(6) . . ?
C9 C8 H8 109.4 . . ?
C13 C8 H8 109.4 . . ?
C13 C8 C9 109.6(6) . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 C8 108.9(5) . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C5 C10 H10 109.4 . . ?
C5 C10 C11 109.1(5) . . ?
C9 C10 C5 109.9(6) . . ?
C9 C10 H10 109.4 . . ?
C9 C10 C11 109.6(6) . . ?
C11 C10 H10 109.4 . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 C10 108.8(5) . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C6 C12 H12 109.2 . . ?
C11 C12 C6 108.7(5) . . ?
C11 C12 H12 109.2 . . ?
C13 C12 C6 108.8(5) . . ?
C13 C12 C11 111.6(6) . . ?
C13 C12 H12 109.2 . . ?
C8 C13 H13A 109.8 . . ?
C8 C13 H13B 109.8 . . ?
C12 C13 C8 109.5(5) . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
N2 C14 C15 109.9(4) . . ?
N2 C14 C16 111.5(4) . . ?
N2 C14 C17 108.6(4) . . ?
C15 C14 C16 108.6(4) . . ?
C15 C14 C17 108.9(4) . . ?
C16 C14 C17 109.3(4) . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C20 C15 C14 110.5(4) . . ?
C20 C15 H15A 109.6 . . ?
C20 C15 H15B 109.6 . . ?
C14 C16 H16A 109.7 . . ?
C14 C16 H16B 109.7 . . ?
C14 C16 C22 109.7(4) . . ?
H16A C16 H16B 108.2 . . ?
C22 C16 H16A 109.7 . . ?
C22 C16 H16B 109.7 . . ?
C14 C17 H17A 109.7 . . ?
C14 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 C14 110.0(4) . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C17 C18 H18 109.5 . . ?
C19 C18 C17 109.5(5) . . ?
C19 C18 H18 109.5 . . ?
C23 C18 C17 109.4(4) . . ?
C23 C18 H18 109.5 . . ?
C23 C18 C19 109.4(5) . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
C18 C19 C20 109.3(5) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
C15 C20 C19 108.9(5) . . ?
C15 C20 H20 109.4 . . ?
C15 C20 C21 110.4(5) . . ?
C19 C20 H20 109.4 . . ?
C21 C20 C19 109.4(5) . . ?
C21 C20 H20 109.4 . . ?
C20 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 C20 108.9(5) . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
C16 C22 H22 109.2 . . ?
C16 C22 C23 110.1(5) . . ?
C21 C22 C16 109.4(5) . . ?
C21 C22 H22 109.2 . . ?
C21 C22 C23 109.8(5) . . ?
C23 C22 H22 109.2 . . ?
C18 C23 C22 109.0(4) . . ?
C18 C23 H23A 109.9 . . ?
C18 C23 H23B 109.9 . . ?
C22 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C25 C24 S1 119.9(5) . . ?
C25 C24 C29 121.0(6) . . ?
C29 C24 S1 118.8(5) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(6) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(6) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.5(6) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 118.8 . . ?
C29 C28 C27 122.3(6) . . ?
C29 C28 H28 118.8 . . ?
N1 C29 C24 122.0(6) . . ?
N1 C29 C28 121.2(5) . . ?
C28 C29 C24 116.8(5) . . ?
C31 C30 S1 119.9(5) . . ?
C31 C30 C35 121.1(6) . . ?
C35 C30 S1 118.8(5) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(6) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.0(6) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(6) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.7(6) . . ?
C35 C34 H34 119.2 . . ?
N1 C35 C30 122.4(5) . . ?
N1 C35 C34 120.9(5) . . ?
C30 C35 C34 116.8(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 N1 C29 C24 147.2(4) . . . . ?
Au1 N1 C29 C28 -32.8(7) . . . . ?
Au1 N1 C35 C30 -149.5(4) . . . . ?
Au1 N1 C35 C34 31.2(7) . . . . ?
S1 C24 C25 C26 -172.3(4) . . . . ?
S1 C24 C29 N1 -5.0(7) . . . . ?
S1 C24 C29 C28 175.1(4) . . . . ?
S1 C30 C31 C32 169.7(5) . . . . ?
S1 C30 C35 N1 9.4(7) . . . . ?
S1 C30 C35 C34 -171.4(4) . . . . ?
N2 C2 C3 N3 0.6(6) . . . . ?
N2 C14 C15 C20 178.9(4) . . . . ?
N2 C14 C16 C22 -178.9(4) . . . . ?
N2 C14 C17 C18 -178.4(4) . . . . ?
N3 C4 C5 C10 -180.0(5) . . . . ?
N3 C4 C6 C12 -179.9(4) . . . . ?
N3 C4 C7 C8 179.5(5) . . . . ?
C1 N2 C2 C3 0.2(6) . . . . ?
C1 N2 C14 C15 177.5(4) . . . . ?
C1 N2 C14 C16 57.0(6) . . . . ?
C1 N2 C14 C17 -63.5(6) . . . . ?
C1 N3 C3 C2 -1.3(6) . . . . ?
C1 N3 C4 C5 176.2(5) . . . . ?
C1 N3 C4 C6 -64.5(6) . . . . ?
C1 N3 C4 C7 56.8(6) . . . . ?
C2 N2 C1 Au1 174.0(4) . . . . ?
C2 N2 C1 N3 -1.0(5) . . . . ?
C2 N2 C14 C15 -8.5(6) . . . . ?
C2 N2 C14 C16 -128.9(5) . . . . ?
C2 N2 C14 C17 110.5(5) . . . . ?
C3 N3 C1 Au1 -173.8(4) . . . . ?
C3 N3 C1 N2 1.4(5) . . . . ?
C3 N3 C4 C5 -4.3(7) . . . . ?
C3 N3 C4 C6 115.1(5) . . . . ?
C3 N3 C4 C7 -123.7(5) . . . . ?
C4 N3 C1 Au1 5.8(7) . . . . ?
C4 N3 C1 N2 -179.0(4) . . . . ?
C4 N3 C3 C2 179.1(4) . . . . ?
C4 C5 C10 C9 60.0(7) . . . . ?
C4 C5 C10 C11 -60.2(7) . . . . ?
C4 C6 C12 C11 61.6(6) . . . . ?
C4 C6 C12 C13 -60.1(6) . . . . ?
C4 C7 C8 C9 -60.2(7) . . . . ?
C4 C7 C8 C13 59.9(6) . . . . ?
C5 C4 C6 C12 -59.9(6) . . . . ?
C5 C4 C7 C8 59.7(6) . . . . ?
C5 C10 C11 C12 60.7(7) . . . . ?
C6 C4 C5 C10 59.5(6) . . . . ?
C6 C4 C7 C8 -58.8(6) . . . . ?
C6 C12 C13 C8 61.5(7) . . . . ?
C7 C4 C5 C10 -59.8(6) . . . . ?
C7 C4 C6 C12 58.7(6) . . . . ?
C7 C8 C9 C10 59.2(7) . . . . ?
C7 C8 C13 C12 -61.8(8) . . . . ?
C8 C9 C10 C5 -58.7(7) . . . . ?
C8 C9 C10 C11 61.2(7) . . . . ?
C9 C8 C13 C12 58.7(8) . . . . ?
C9 C10 C11 C12 -59.6(7) . . . . ?
C10 C11 C12 C6 -61.3(7) . . . . ?
C10 C11 C12 C13 58.7(7) . . . . ?
C11 C12 C13 C8 -58.4(8) . . . . ?
C13 C8 C9 C10 -60.5(7) . . . . ?
C14 N2 C1 Au1 -11.2(7) . . . . ?
C14 N2 C1 N3 173.8(4) . . . . ?
C14 N2 C2 C3 -174.6(4) . . . . ?
C14 C15 C20 C19 -61.0(6) . . . . ?
C14 C15 C20 C21 59.2(6) . . . . ?
C14 C16 C22 C21 -61.4(6) . . . . ?
C14 C16 C22 C23 59.4(5) . . . . ?
C14 C17 C18 C19 59.4(5) . . . . ?
C14 C17 C18 C23 -60.6(6) . . . . ?
C15 C14 C16 C22 59.8(6) . . . . ?
C15 C14 C17 C18 -58.8(5) . . . . ?
C15 C20 C21 C22 -59.2(6) . . . . ?
C16 C14 C15 C20 -58.9(6) . . . . ?
C16 C14 C17 C18 59.7(6) . . . . ?
C16 C22 C23 C18 -59.8(6) . . . . ?
C17 C14 C15 C20 60.0(6) . . . . ?
C17 C14 C16 C22 -58.8(6) . . . . ?
C17 C18 C19 C20 -59.8(6) . . . . ?
C17 C18 C23 C22 60.0(6) . . . . ?
C18 C19 C20 C15 60.4(6) . . . . ?
C18 C19 C20 C21 -60.3(6) . . . . ?
C19 C18 C23 C22 -59.9(6) . . . . ?
C19 C20 C21 C22 60.6(6) . . . . ?
C20 C21 C22 C16 60.1(6) . . . . ?
C20 C21 C22 C23 -60.9(6) . . . . ?
C21 C22 C23 C18 60.7(6) . . . . ?
C23 C18 C19 C20 60.1(6) . . . . ?
C24 S1 C30 C31 149.7(5) . . . . ?
C24 S1 C30 C35 -36.2(5) . . . . ?
C24 C25 C26 C27 -2.0(9) . . . . ?
C25 C24 C29 N1 -178.9(5) . . . . ?
C25 C24 C29 C28 1.1(8) . . . . ?
C25 C26 C27 C28 -0.2(8) . . . . ?
C26 C27 C28 C29 3.1(8) . . . . ?
C27 C28 C29 N1 176.6(5) . . . . ?
C27 C28 C29 C24 -3.4(8) . . . . ?
C29 N1 C35 C30 30.0(8) . . . . ?
C29 N1 C35 C34 -149.2(5) . . . . ?
C29 C24 C25 C26 1.6(8) . . . . ?
C30 S1 C24 C25 -151.9(5) . . . . ?
C30 S1 C24 C29 34.0(5) . . . . ?
C30 C31 C32 C33 1.9(9) . . . . ?
C31 C30 C35 N1 -176.6(5) . . . . ?
C31 C30 C35 C34 2.7(8) . . . . ?
C31 C32 C33 C34 1.9(9) . . . . ?
C32 C33 C34 C35 -3.5(9) . . . . ?
C33 C34 C35 N1 -179.6(5) . . . . ?
C33 C34 C35 C30 1.2(8) . . . . ?
C35 N1 C29 C24 -32.3(8) . . . . ?
C35 N1 C29 C28 147.7(5) . . . . ?
C35 C30 C31 C32 -4.3(9) . . . . ?

_olex2_date_sample_data_collection 2021-04-07
_olex2_exptl_crystal_mounting_method 'Mounted on a LithoLoop'
_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 2.899
_oxdiff_exptl_absorpt_empirical_full_min 0.634
####################################################################### 
# 
# 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_em_240d
_database_code_depnum_ccdc_archive 'CCDC 2120385'
loop_
_audit_author_name
_audit_author_address
'Min Peng'
;Ghent University
Belgium
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_audit_creation_date             2021-08-16
_audit_creation_method           
;
Olex2 1.3
(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         'C26 H35 Au N4'
_chemical_formula_sum            'C26 H35 Au N4'
_chemical_formula_weight         600.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H39  Au N4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.70080(10)
_cell_length_b                   12.45040(10)
_cell_length_c                   27.2297(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7018.00(8)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    22415
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.8210
_cell_measurement_theta_min      3.2210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.961
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 1 -16 0.0207
-7 2 14 0.0128
4 -4 15 0.0433
11 1 -10 0.0325
-13 1 -1 0.0165
-1 -7 -8 0.0574

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.056
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
5.4569 1.0293 -15.9966 0.0087 0.3075 -0.9515
-7.3261 1.6474 14.3742 -0.0168 -0.6330 0.7740
3.6037 -3.5781 15.1260 -0.3633 0.3433 0.8661
10.9015 1.3457 -9.9045 -0.4699 0.4463 -0.7615
-13.2187 1.3012 -1.4050 0.7214 -0.6839 0.1084
-1.4380 -7.1766 -7.9010 0.6878 0.7257 -0.0196

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49241
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.889
_diffrn_reflns_theta_min         3.246
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    1.00    --  -41.68 125.00 -60.00   81
  2  ω    -87.00  -6.00   1.00    1.00    --  -41.68 125.00  90.00   81
  3  ω    -83.00  38.00   1.00    1.00    --  -41.68  19.00 -90.00  121
  4  ω     34.00 135.00   1.00    4.00    --  106.01 -61.00 -60.00  101
  5  ω    103.00 178.00   1.00    4.00    --  106.01  77.00  90.00   75
  6  ω     33.00 112.00   1.00    4.00    --  106.01-125.00-150.00   79
  7  ω    103.00 178.00   1.00    4.00    --  106.01  77.00   0.00   75
  8  ω    103.00 178.00   1.00    4.00    --  106.01  77.00 -30.00   75
  9  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00-180.00  101
 10  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00 -60.00  101
 11  ω     53.00 178.00   1.00    4.00    --  106.01  15.00 -90.00  125
 12  ω     33.00  91.00   1.00    4.00    --  106.01-125.00 -30.00   58
 13  ω     53.00 178.00   1.00    4.00    --  106.01  15.00 150.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0577287000
_diffrn_orient_matrix_UB_12      -0.0578922000
_diffrn_orient_matrix_UB_13      -0.0239591000
_diffrn_orient_matrix_UB_21      0.0432461000
_diffrn_orient_matrix_UB_22      -0.0979227000
_diffrn_orient_matrix_UB_23      -0.0107696000
_diffrn_orient_matrix_UB_31      -0.0183262000
_diffrn_orient_matrix_UB_32      -0.0487504000
_diffrn_orient_matrix_UB_33      0.0500939000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6299
_reflns_number_total             7066
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7066
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0194
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²+2.5472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{C40, N7}
3. Uiso/Uaniso restraints and constraints
Uanis(C40) = Uanis(N7)
4. Others
 Fixed Sof: N7(0.5) C40(0.5) H40(0.5)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C13(H13), C15(H15), C21(H21), C23(H23), C25(H25), C33(H33),
 C34(H34), C36(H36)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B), C22(H22A,H22B),
  C24(H24A,H24B), C26(H26A,H26B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,
 H32B), C35(H35A,H35B), C37(H37A,H37B), C38(H38A,H38B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C28(H28), C39(H39), C40(H40)
;
_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 0.18699(2) 0.20393(2) 0.61698(2) 0.01816(4) Uani 1 1 d . . . . .
N1 N 0.07577(11) 0.2582(2) 0.55152(9) 0.0263(5) Uani 1 1 d . . . . .
N2 N 0.10077(10) 0.26562(19) 0.59742(9) 0.0204(4) Uani 1 1 d . . . . .
N3 N 0.31836(10) 0.10187(18) 0.60633(8) 0.0191(4) Uani 1 1 d . . . . .
N4 N 0.30014(10) 0.14683(19) 0.68190(8) 0.0195(4) Uani 1 1 d . . . . .
C1 C 0.01820(13) 0.3090(3) 0.55340(12) 0.0292(6) Uani 1 1 d . . . . .
H1 H -0.010570 0.316590 0.526448 0.035 Uiso 1 1 calc R U . . .
C2 C 0.00699(13) 0.3485(3) 0.60038(11) 0.0276(6) Uani 1 1 d . . . . .
H2 H -0.029689 0.387389 0.611488 0.033 Uiso 1 1 calc R U . . .
C3 C 0.05999(12) 0.3195(2) 0.62713(10) 0.0226(5) Uani 1 1 d . . . . .
H3 H 0.066925 0.334666 0.660916 0.027 Uiso 1 1 calc R U . . .
C4 C 0.27359(12) 0.1470(2) 0.63649(10) 0.0198(5) Uani 1 1 d . . . . .
C5 C 0.37231(13) 0.0737(2) 0.63313(10) 0.0231(5) Uani 1 1 d . . . . .
H5 H 0.410341 0.040873 0.620638 0.028 Uiso 1 1 calc R U . . .
C6 C 0.36131(12) 0.1010(2) 0.67994(11) 0.0244(6) Uani 1 1 d . . . . .
H6 H 0.389970 0.090982 0.706804 0.029 Uiso 1 1 calc R U . . .
C7 C 0.26763(12) 0.1824(2) 0.72831(10) 0.0218(5) Uani 1 1 d . . . . .
C8 C 0.21035(13) 0.1066(2) 0.73897(11) 0.0251(6) Uani 1 1 d . . . . .
H8A H 0.178862 0.109995 0.711653 0.030 Uiso 1 1 calc R U . . .
H8B H 0.226009 0.031719 0.741744 0.030 Uiso 1 1 calc R U . . .
C9 C 0.31573(13) 0.1757(3) 0.77125(10) 0.0264(6) Uani 1 1 d . . . . .
H9A H 0.331710 0.101069 0.774569 0.032 Uiso 1 1 calc R U . . .
H9B H 0.353205 0.222891 0.764639 0.032 Uiso 1 1 calc R U . . .
C10 C 0.24412(13) 0.2988(2) 0.72388(10) 0.0238(5) Uani 1 1 d . . . . .
H10A H 0.213810 0.305273 0.695921 0.029 Uiso 1 1 calc R U . . .
H10B H 0.281314 0.346924 0.717721 0.029 Uiso 1 1 calc R U . . .
C11 C 0.17746(14) 0.1406(3) 0.78722(11) 0.0300(6) Uani 1 1 d . . . . .
H11 H 0.140173 0.091745 0.794084 0.036 Uiso 1 1 calc R U . . .
C12 C 0.22600(15) 0.1346(3) 0.82980(11) 0.0331(7) Uani 1 1 d . . . . .
H12A H 0.204623 0.155688 0.860863 0.040 Uiso 1 1 calc R U . . .
H12B H 0.242051 0.060105 0.833413 0.040 Uiso 1 1 calc R U . . .
C13 C 0.28259(14) 0.2105(3) 0.81914(11) 0.0314(7) Uani 1 1 d . . . . .
H13 H 0.314391 0.206323 0.846719 0.038 Uiso 1 1 calc R U . . .
C14 C 0.25826(15) 0.3256(3) 0.81449(11) 0.0325(7) Uani 1 1 d . . . . .
H14A H 0.295021 0.374627 0.808334 0.039 Uiso 1 1 calc R U . . .
H14B H 0.236918 0.347842 0.845384 0.039 Uiso 1 1 calc R U . . .
C15 C 0.21003(13) 0.3318(2) 0.77171(11) 0.0265(6) Uani 1 1 d . . . . .
H15 H 0.193757 0.407091 0.768529 0.032 Uiso 1 1 calc R U . . .
C16 C 0.15309(14) 0.2562(3) 0.78199(11) 0.0283(6) Uani 1 1 d . . . . .
H16A H 0.131012 0.278477 0.812599 0.034 Uiso 1 1 calc R U . . .
H16B H 0.121564 0.260483 0.754726 0.034 Uiso 1 1 calc R U . . .
C17 C 0.29381(12) 0.1831(2) 0.52460(10) 0.0214(5) Uani 1 1 d . . . . .
H17A H 0.329697 0.234938 0.528502 0.026 Uiso 1 1 calc R U . . .
H17B H 0.254112 0.216069 0.538144 0.026 Uiso 1 1 calc R U . . .
C18 C 0.25468(12) -0.0027(2) 0.54644(10) 0.0219(5) Uani 1 1 d . . . . .
H18A H 0.214163 0.026431 0.560413 0.026 Uiso 1 1 calc R U . . .
H18B H 0.265565 -0.069578 0.564306 0.026 Uiso 1 1 calc R U . . .
C19 C 0.30938(12) 0.0794(2) 0.55273(10) 0.0188(5) Uani 1 1 d . . . . .
C20 C 0.37174(12) 0.0311(2) 0.53147(10) 0.0226(5) Uani 1 1 d . . . . .
H20A H 0.407828 0.082425 0.535725 0.027 Uiso 1 1 calc R U . . .
H20B H 0.382706 -0.035737 0.549319 0.027 Uiso 1 1 calc R U . . .
C21 C 0.24504(13) -0.0276(2) 0.49160(10) 0.0258(6) Uani 1 1 d . . . . .
H21 H 0.208981 -0.080363 0.487587 0.031 Uiso 1 1 calc R U . . .
C22 C 0.30768(14) -0.0754(3) 0.47055(11) 0.0287(6) Uani 1 1 d . . . . .
H22A H 0.318574 -0.142653 0.488065 0.034 Uiso 1 1 calc R U . . .
H22B H 0.301770 -0.092381 0.435324 0.034 Uiso 1 1 calc R U . . .
C23 C 0.36254(12) 0.0064(3) 0.47674(11) 0.0260(6) Uani 1 1 d . . . . .
H23 H 0.403412 -0.024676 0.463254 0.031 Uiso 1 1 calc R U . . .
C24 C 0.34602(13) 0.1097(3) 0.44866(11) 0.0267(6) Uani 1 1 d . . . . .
H24A H 0.381847 0.161882 0.451835 0.032 Uiso 1 1 calc R U . . .
H24B H 0.340008 0.093352 0.413368 0.032 Uiso 1 1 calc R U . . .
C25 C 0.28401(12) 0.1576(2) 0.46978(10) 0.0235(6) Uani 1 1 d . . . . .
H25 H 0.272981 0.225059 0.451699 0.028 Uiso 1 1 calc R U . . .
C26 C 0.22830(12) 0.0766(3) 0.46463(11) 0.0259(6) Uani 1 1 d . . . . .
H26A H 0.188281 0.107644 0.478586 0.031 Uiso 1 1 calc R U . . .
H26B H 0.220573 0.061185 0.429454 0.031 Uiso 1 1 calc R U . . .
Au2 Au 0.500000 0.26480(2) 0.750000 0.01708(4) Uani 1 2 d S T P B .
N5 N 0.50066(10) 0.49083(18) 0.78967(8) 0.0196(4) Uani 1 1 d . . . . .
N6 N 0.500000 0.1030(3) 0.750000 0.0270(7) Uani 1 2 d S T P . .
C27 C 0.500000 0.4260(3) 0.750000 0.0190(7) Uani 1 2 d S T P . .
C28 C 0.50051(14) 0.5968(2) 0.77481(11) 0.0260(6) Uani 1 1 d . . . . .
H28 H 0.501021 0.658167 0.795550 0.031 Uiso 1 1 calc R U . . .
C29 C 0.50113(12) 0.4521(2) 0.84169(9) 0.0190(5) Uani 1 1 d . . . . .
C30 C 0.44033(12) 0.3844(2) 0.85123(9) 0.0208(5) Uani 1 1 d . . . . .
H30A H 0.401272 0.428738 0.845761 0.025 Uiso 1 1 calc R U . . .
H30B H 0.439050 0.323083 0.828117 0.025 Uiso 1 1 calc R U . . .
C31 C 0.56270(13) 0.3859(3) 0.85057(10) 0.0269(6) Uani 1 1 d . . . . .
H31A H 0.564400 0.325012 0.827243 0.032 Uiso 1 1 calc R U . . .
H31B H 0.601299 0.431361 0.845167 0.032 Uiso 1 1 calc R U . . .
C32 C 0.50086(13) 0.5478(2) 0.87722(10) 0.0253(6) Uani 1 1 d . . . . .
H32A H 0.461807 0.592109 0.871677 0.030 Uiso 1 1 calc R U . . .
H32B H 0.539315 0.593316 0.871340 0.030 Uiso 1 1 calc R U . . .
C33 C 0.50149(13) 0.5059(3) 0.93032(10) 0.0270(6) Uani 1 1 d . . . . .
H33 H 0.501532 0.568340 0.953433 0.032 Uiso 1 1 calc R U . . .
C34 C 0.56238(16) 0.3436(3) 0.90345(11) 0.0375(8) Uani 1 1 d . . . . .
H34 H 0.601829 0.298931 0.909077 0.045 Uiso 1 1 calc R U . . .
C35 C 0.44132(13) 0.4376(3) 0.93967(10) 0.0268(6) Uani 1 1 d . . . . .
H35A H 0.441473 0.411084 0.973936 0.032 Uiso 1 1 calc R U . . .
H35B H 0.402002 0.481634 0.934793 0.032 Uiso 1 1 calc R U . . .
C36 C 0.44105(15) 0.3429(3) 0.90412(10) 0.0272(6) Uani 1 1 d . . . . .
H36 H 0.401888 0.297714 0.910082 0.033 Uiso 1 1 calc R U . . .
C37 C 0.50213(18) 0.2747(3) 0.91153(11) 0.0375(7) Uani 1 1 d . . . . .
H37A H 0.502561 0.244845 0.945230 0.045 Uiso 1 1 calc R U . . .
H37B H 0.502078 0.213949 0.888061 0.045 Uiso 1 1 calc R U . . .
C38 C 0.56229(14) 0.4380(3) 0.93922(11) 0.0380(8) Uani 1 1 d . . . . .
H38A H 0.601379 0.482471 0.934144 0.046 Uiso 1 1 calc R U . . .
H38B H 0.562637 0.411169 0.973435 0.046 Uiso 1 1 calc R U . . .
C39 C 0.5152(2) -0.0626(3) 0.72746(15) 0.0550(12) Uani 1 1 d . . . . .
H39 H 0.527802 -0.124179 0.709248 0.066 Uiso 1 1 calc R U . A 1
N7 N 0.52386(15) 0.0409(2) 0.71384(11) 0.0356(7) Uani 0.5 1 d . . P B 2
C40 C 0.52386(15) 0.0409(2) 0.71384(11) 0.0356(7) Uani 0.5 1 d . . P B 1
H40 H 0.543209 0.065262 0.684231 0.043 Uiso 0.5 1 calc R U P B 1


_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 N2 2.015(2) . ?
Au1 C4 2.000(3) . ?
N1 N2 1.356(3) . ?
N1 C1 1.350(4) . ?
N2 C3 1.348(3) . ?
N3 C4 1.360(3) . ?
N3 C5 1.379(3) . ?
N3 C19 1.498(3) . ?
N4 C4 1.353(4) . ?
N4 C6 1.390(3) . ?
N4 C7 1.498(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.390(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.366(4) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.339(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.543(4) . ?
C7 C9 1.538(4) . ?
C7 C10 1.534(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C11 1.539(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C13 1.536(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C15 1.537(4) . ?
C11 H11 1.0000 . ?
C11 C12 1.536(4) . ?
C11 C16 1.533(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.533(4) . ?
C13 H13 1.0000 . ?
C13 C14 1.524(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.536(4) . ?
C15 H15 1.0000 . ?
C15 C16 1.534(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C19 1.535(4) . ?
C17 C25 1.539(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.536(3) . ?
C18 C21 1.538(4) . ?
C19 C20 1.537(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C23 1.534(4) . ?
C21 H21 1.0000 . ?
C21 C22 1.537(4) . ?
C21 C26 1.531(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.534(4) . ?
C23 H23 1.0000 . ?
C23 C24 1.535(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.528(4) . ?
C25 H25 1.0000 . ?
C25 C26 1.538(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
Au2 N6 2.014(3) . ?
Au2 C27 2.007(4) . ?
N5 C27 1.348(3) . ?
N5 C28 1.380(4) . ?
N5 C29 1.496(3) . ?
N6 N7 1.346(4) . ?
N6 N7 1.346(4) 3_656 ?
N6 C40 1.346(4) . ?
C28 C28 1.351(6) 3_656 ?
C28 H28 0.9500 . ?
C29 C30 1.537(3) . ?
C29 C31 1.537(4) . ?
C29 C32 1.535(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C36 1.530(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C34 1.533(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.537(4) . ?
C33 H33 1.0000 . ?
C33 C35 1.529(4) . ?
C33 C38 1.535(4) . ?
C34 H34 1.0000 . ?
C34 C37 1.530(5) . ?
C34 C38 1.527(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.526(4) . ?
C36 H36 1.0000 . ?
C36 C37 1.536(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C39 1.379(10) 3_656 ?
C39 H39 0.9500 . ?
C39 N7 1.353(5) . ?
C39 C40 1.353(5) . ?
C40 H40 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Au1 N2 178.36(10) . . ?
C1 N1 N2 105.7(2) . . ?
N1 N2 Au1 123.77(17) . . ?
C3 N2 Au1 125.86(19) . . ?
C3 N2 N1 110.4(2) . . ?
C4 N3 C5 109.7(2) . . ?
C4 N3 C19 125.5(2) . . ?
C5 N3 C19 124.7(2) . . ?
C4 N4 C6 109.6(2) . . ?
C4 N4 C7 126.0(2) . . ?
C6 N4 C7 124.2(2) . . ?
N1 C1 H1 124.8 . . ?
N1 C1 C2 110.4(3) . . ?
C2 C1 H1 124.8 . . ?
C1 C2 H2 127.4 . . ?
C3 C2 C1 105.3(2) . . ?
C3 C2 H2 127.4 . . ?
N2 C3 C2 108.3(2) . . ?
N2 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
N3 C4 Au1 126.7(2) . . ?
N4 C4 Au1 127.4(2) . . ?
N4 C4 N3 105.9(2) . . ?
N3 C5 H5 126.2 . . ?
C6 C5 N3 107.5(2) . . ?
C6 C5 H5 126.2 . . ?
N4 C6 H6 126.4 . . ?
C5 C6 N4 107.2(2) . . ?
C5 C6 H6 126.4 . . ?
N4 C7 C8 108.9(2) . . ?
N4 C7 C9 109.5(2) . . ?
N4 C7 C10 110.8(2) . . ?
C9 C7 C8 108.7(2) . . ?
C10 C7 C8 110.4(2) . . ?
C10 C7 C9 108.5(2) . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C11 C8 C7 109.4(2) . . ?
C11 C8 H8A 109.8 . . ?
C11 C8 H8B 109.8 . . ?
C7 C9 H9A 109.7 . . ?
C7 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C13 C9 C7 109.9(2) . . ?
C13 C9 H9A 109.7 . . ?
C13 C9 H9B 109.7 . . ?
C7 C10 H10A 109.8 . . ?
C7 C10 H10B 109.8 . . ?
C7 C10 C15 109.4(2) . . ?
H10A C10 H10B 108.2 . . ?
C15 C10 H10A 109.8 . . ?
C15 C10 H10B 109.8 . . ?
C8 C11 H11 109.5 . . ?
C12 C11 C8 110.0(2) . . ?
C12 C11 H11 109.5 . . ?
C16 C11 C8 108.9(2) . . ?
C16 C11 H11 109.5 . . ?
C16 C11 C12 109.3(3) . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 C11 109.1(3) . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
C9 C13 H13 109.2 . . ?
C12 C13 C9 109.1(3) . . ?
C12 C13 H13 109.2 . . ?
C14 C13 C9 110.0(3) . . ?
C14 C13 C12 110.1(3) . . ?
C14 C13 H13 109.2 . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
C13 C14 C15 109.0(2) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
C10 C15 H15 109.4 . . ?
C14 C15 C10 109.3(2) . . ?
C14 C15 H15 109.4 . . ?
C16 C15 C10 110.1(2) . . ?
C16 C15 C14 109.3(3) . . ?
C16 C15 H15 109.4 . . ?
C11 C16 C15 109.9(2) . . ?
C11 C16 H16A 109.7 . . ?
C11 C16 H16B 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
H17A C17 H17B 108.2 . . ?
C19 C17 H17A 109.7 . . ?
C19 C17 H17B 109.7 . . ?
C19 C17 C25 109.8(2) . . ?
C25 C17 H17A 109.7 . . ?
C25 C17 H17B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C19 C18 C21 109.8(2) . . ?
C21 C18 H18A 109.7 . . ?
C21 C18 H18B 109.7 . . ?
N3 C19 C17 110.8(2) . . ?
N3 C19 C18 108.9(2) . . ?
N3 C19 C20 109.6(2) . . ?
C17 C19 C18 110.5(2) . . ?
C17 C19 C20 108.5(2) . . ?
C18 C19 C20 108.4(2) . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C23 C20 C19 109.9(2) . . ?
C23 C20 H20A 109.7 . . ?
C23 C20 H20B 109.7 . . ?
C18 C21 H21 109.6 . . ?
C22 C21 C18 109.3(2) . . ?
C22 C21 H21 109.6 . . ?
C26 C21 C18 108.9(2) . . ?
C26 C21 H21 109.6 . . ?
C26 C21 C22 109.9(2) . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 C21 109.1(2) . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
C20 C23 C22 109.4(2) . . ?
C20 C23 H23 109.2 . . ?
C20 C23 C24 110.1(2) . . ?
C22 C23 H23 109.2 . . ?
C22 C23 C24 109.6(2) . . ?
C24 C23 H23 109.2 . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 C23 109.1(2) . . ?
C25 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
C17 C25 H25 109.5 . . ?
C24 C25 C17 109.6(2) . . ?
C24 C25 H25 109.5 . . ?
C24 C25 C26 109.8(2) . . ?
C26 C25 C17 108.8(2) . . ?
C26 C25 H25 109.5 . . ?
C21 C26 C25 110.0(2) . . ?
C21 C26 H26A 109.7 . . ?
C21 C26 H26B 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C27 Au2 N6 180.0 . . ?
C27 N5 C28 109.7(2) . . ?
C27 N5 C29 124.5(2) . . ?
C28 N5 C29 125.8(2) . . ?
N7 N6 Au2 125.06(19) 3_656 . ?
N7 N6 Au2 125.06(19) . . ?
N7 N6 N7 109.9(4) . 3_656 ?
C40 N6 Au2 125.06(19) . . ?
C40 N6 N7 109.9(4) . 3_656 ?
N5 C27 Au2 126.76(16) . . ?
N5 C27 Au2 126.76(16) 3_656 . ?
N5 C27 N5 106.5(3) . 3_656 ?
N5 C28 H28 126.5 . . ?
C28 C28 N5 107.05(16) 3_656 . ?
C28 C28 H28 126.5 3_656 . ?
N5 C29 C30 109.3(2) . . ?
N5 C29 C31 109.1(2) . . ?
N5 C29 C32 110.3(2) . . ?
C30 C29 C31 111.0(2) . . ?
C32 C29 C30 108.4(2) . . ?
C32 C29 C31 108.7(2) . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C36 C30 C29 109.7(2) . . ?
C36 C30 H30A 109.7 . . ?
C36 C30 H30B 109.7 . . ?
C29 C31 H31A 109.8 . . ?
C29 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
C34 C31 C29 109.2(2) . . ?
C34 C31 H31A 109.8 . . ?
C34 C31 H31B 109.8 . . ?
C29 C32 H32A 109.8 . . ?
C29 C32 H32B 109.8 . . ?
C29 C32 C33 109.2(2) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
C32 C33 H33 109.1 . . ?
C35 C33 C32 109.8(2) . . ?
C35 C33 H33 109.1 . . ?
C35 C33 C38 109.6(3) . . ?
C38 C33 C32 110.0(2) . . ?
C38 C33 H33 109.1 . . ?
C31 C34 H34 109.4 . . ?
C37 C34 C31 109.4(3) . . ?
C37 C34 H34 109.4 . . ?
C38 C34 C31 109.5(3) . . ?
C38 C34 H34 109.4 . . ?
C38 C34 C37 109.8(3) . . ?
C33 C35 H35A 109.9 . . ?
C33 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 C33 109.1(2) . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
C30 C36 H36 109.6 . . ?
C30 C36 C37 108.6(2) . . ?
C35 C36 C30 109.6(2) . . ?
C35 C36 H36 109.6 . . ?
C35 C36 C37 109.9(2) . . ?
C37 C36 H36 109.6 . . ?
C34 C37 C36 110.0(3) . . ?
C34 C37 H37A 109.7 . . ?
C34 C37 H37B 109.7 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C33 C38 H38A 109.9 . . ?
C33 C38 H38B 109.9 . . ?
C34 C38 C33 108.9(2) . . ?
C34 C38 H38A 109.9 . . ?
C34 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C39 C39 H39 126.1 3_656 . ?
C40 C39 C39 107.7(2) . 3_656 ?
C40 C39 H39 126.1 . . ?
N6 N7 C39 107.3(3) . . ?
N6 C40 C39 107.3(3) . . ?
N6 C40 H40 126.3 . . ?
C39 C40 H40 126.3 . . ?

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 N2 C3 C2 179.8(2) . . . . ?
N1 N2 C3 C2 -0.1(3) . . . . ?
N1 C1 C2 C3 -0.2(4) . . . . ?
N2 N1 C1 C2 0.1(4) . . . . ?
N3 C5 C6 N4 -0.2(3) . . . . ?
N3 C19 C20 C23 179.2(2) . . . . ?
N4 C7 C8 C11 178.7(2) . . . . ?
N4 C7 C9 C13 -179.2(2) . . . . ?
N4 C7 C10 C15 179.0(2) . . . . ?
C1 N1 N2 Au1 -179.9(2) . . . . ?
C1 N1 N2 C3 0.0(3) . . . . ?
C1 C2 C3 N2 0.2(4) . . . . ?
C4 N3 C5 C6 0.0(3) . . . . ?
C4 N3 C19 C17 58.7(3) . . . . ?
C4 N3 C19 C18 -63.1(3) . . . . ?
C4 N3 C19 C20 178.4(2) . . . . ?
C4 N4 C6 C5 0.4(3) . . . . ?
C4 N4 C7 C8 64.5(3) . . . . ?
C4 N4 C7 C9 -176.7(3) . . . . ?
C4 N4 C7 C10 -57.1(3) . . . . ?
C5 N3 C4 Au1 179.2(2) . . . . ?
C5 N3 C4 N4 0.2(3) . . . . ?
C5 N3 C19 C17 -125.4(3) . . . . ?
C5 N3 C19 C18 112.8(3) . . . . ?
C5 N3 C19 C20 -5.7(4) . . . . ?
C6 N4 C4 Au1 -179.3(2) . . . . ?
C6 N4 C4 N3 -0.3(3) . . . . ?
C6 N4 C7 C8 -110.6(3) . . . . ?
C6 N4 C7 C9 8.2(4) . . . . ?
C6 N4 C7 C10 127.8(3) . . . . ?
C7 N4 C4 Au1 5.0(4) . . . . ?
C7 N4 C4 N3 -176.0(2) . . . . ?
C7 N4 C6 C5 176.1(3) . . . . ?
C7 C8 C11 C12 -59.9(3) . . . . ?
C7 C8 C11 C16 59.9(3) . . . . ?
C7 C9 C13 C12 61.1(3) . . . . ?
C7 C9 C13 C14 -59.7(3) . . . . ?
C7 C10 C15 C14 61.6(3) . . . . ?
C7 C10 C15 C16 -58.4(3) . . . . ?
C8 C7 C9 C13 -60.4(3) . . . . ?
C8 C7 C10 C15 58.3(3) . . . . ?
C8 C11 C12 C13 60.1(3) . . . . ?
C8 C11 C16 C15 -60.5(3) . . . . ?
C9 C7 C8 C11 59.4(3) . . . . ?
C9 C7 C10 C15 -60.7(3) . . . . ?
C9 C13 C14 C15 59.5(3) . . . . ?
C10 C7 C8 C11 -59.5(3) . . . . ?
C10 C7 C9 C13 59.7(3) . . . . ?
C10 C15 C16 C11 60.1(3) . . . . ?
C11 C12 C13 C9 -60.3(3) . . . . ?
C11 C12 C13 C14 60.5(3) . . . . ?
C12 C11 C16 C15 59.7(3) . . . . ?
C12 C13 C14 C15 -60.8(3) . . . . ?
C13 C14 C15 C10 -60.5(3) . . . . ?
C13 C14 C15 C16 60.1(3) . . . . ?
C14 C15 C16 C11 -60.0(3) . . . . ?
C16 C11 C12 C13 -59.4(3) . . . . ?
C17 C19 C20 C23 -59.7(3) . . . . ?
C17 C25 C26 C21 -61.0(3) . . . . ?
C18 C19 C20 C23 60.4(3) . . . . ?
C18 C21 C22 C23 -60.1(3) . . . . ?
C18 C21 C26 C25 61.2(3) . . . . ?
C19 N3 C4 Au1 -4.4(4) . . . . ?
C19 N3 C4 N4 176.6(2) . . . . ?
C19 N3 C5 C6 -176.4(2) . . . . ?
C19 C17 C25 C24 -61.0(3) . . . . ?
C19 C17 C25 C26 59.1(3) . . . . ?
C19 C18 C21 C22 60.7(3) . . . . ?
C19 C18 C21 C26 -59.3(3) . . . . ?
C19 C20 C23 C22 -60.8(3) . . . . ?
C19 C20 C23 C24 59.8(3) . . . . ?
C20 C23 C24 C25 -59.4(3) . . . . ?
C21 C18 C19 N3 -179.5(2) . . . . ?
C21 C18 C19 C17 58.5(3) . . . . ?
C21 C18 C19 C20 -60.3(3) . . . . ?
C21 C22 C23 C20 60.2(3) . . . . ?
C21 C22 C23 C24 -60.7(3) . . . . ?
C22 C21 C26 C25 -58.5(3) . . . . ?
C22 C23 C24 C25 61.0(3) . . . . ?
C23 C24 C25 C17 59.7(3) . . . . ?
C23 C24 C25 C26 -59.8(3) . . . . ?
C24 C25 C26 C21 58.9(3) . . . . ?
C25 C17 C19 N3 -179.32(19) . . . . ?
C25 C17 C19 C18 -58.5(3) . . . . ?
C25 C17 C19 C20 60.3(3) . . . . ?
C26 C21 C22 C23 59.3(3) . . . . ?
Au2 N6 N7 C39 179.7(2) . . . . ?
Au2 N6 C40 C39 179.7(2) . . . . ?
N5 C29 C30 C36 179.0(2) . . . . ?
N5 C29 C31 C34 -178.5(2) . . . . ?
N5 C29 C32 C33 -179.9(2) . . . . ?
C27 N5 C28 C28 0.2(4) . . . 3_656 ?
C27 N5 C29 C30 -60.0(3) . . . . ?
C27 N5 C29 C31 61.5(3) . . . . ?
C27 N5 C29 C32 -179.19(18) . . . . ?
C28 N5 C27 Au2 179.91(14) . . . . ?
C28 N5 C27 N5 -0.08(14) . . . 3_656 ?
C28 N5 C29 C30 119.6(3) . . . . ?
C28 N5 C29 C31 -118.8(3) . . . . ?
C28 N5 C29 C32 0.5(3) . . . . ?
C29 N5 C27 Au2 -0.4(3) . . . . ?
C29 N5 C27 N5 179.6(3) . . . 3_656 ?
C29 N5 C28 C28 -179.5(3) . . . 3_656 ?
C29 C30 C36 C35 60.8(3) . . . . ?
C29 C30 C36 C37 -59.3(3) . . . . ?
C29 C31 C34 C37 58.8(3) . . . . ?
C29 C31 C34 C38 -61.6(3) . . . . ?
C29 C32 C33 C35 -60.7(3) . . . . ?
C29 C32 C33 C38 60.0(3) . . . . ?
C30 C29 C31 C34 -57.9(3) . . . . ?
C30 C29 C32 C33 60.4(3) . . . . ?
C30 C36 C37 C34 61.4(3) . . . . ?
C31 C29 C30 C36 58.6(3) . . . . ?
C31 C29 C32 C33 -60.3(3) . . . . ?
C31 C34 C37 C36 -61.5(3) . . . . ?
C31 C34 C38 C33 60.3(3) . . . . ?
C32 C29 C30 C36 -60.7(3) . . . . ?
C32 C29 C31 C34 61.3(3) . . . . ?
C32 C33 C35 C36 60.0(3) . . . . ?
C32 C33 C38 C34 -59.6(4) . . . . ?
C33 C35 C36 C30 -59.9(3) . . . . ?
C33 C35 C36 C37 59.4(3) . . . . ?
C35 C33 C38 C34 61.2(3) . . . . ?
C35 C36 C37 C34 -58.5(3) . . . . ?
C37 C34 C38 C33 -59.9(4) . . . . ?
C38 C33 C35 C36 -60.9(3) . . . . ?
C38 C34 C37 C36 58.7(3) . . . . ?
C39 C39 N7 N6 0.7(5) 3_656 . . . ?
C39 C39 C40 N6 0.7(5) 3_656 . . . ?
N7 N6 N7 C39 -0.3(2) 3_656 . . . ?

_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 0.111 0.406 0.382 7.3 2.2 ?
2 0.111 0.594 0.882 7.3 2.5 ?
3 0.134 0.156 0.927 8.5 0.3 ?
4 0.134 0.844 0.427 8.5 0.0 ?
5 0.366 0.344 0.427 8.5 0.0 ?
6 0.366 0.656 0.927 8.5 0.0 ?
7 0.389 0.094 0.882 7.3 3.1 ?
8 0.389 0.906 0.382 7.3 2.2 ?
9 0.611 0.094 0.618 7.3 2.8 ?
10 0.611 0.906 0.118 7.3 2.2 ?
11 0.634 0.344 0.073 8.5 0.4 ?
12 0.634 0.656 0.573 8.5 0.6 ?
13 0.866 0.156 0.573 8.5 0.3 ?
14 0.866 0.844 0.073 8.5 0.0 ?
15 0.889 0.406 0.118 7.3 2.2 ?
16 0.889 0.594 0.618 7.3 2.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-08-05
_olex2_exptl_crystal_mounting_method 'Mounted on a LithoLoop'
_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 1.807
_oxdiff_exptl_absorpt_empirical_full_min 0.802
####################################################################### 
# 
# 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_em_109_2
_database_code_depnum_ccdc_archive 'CCDC 2120388'
loop_
_audit_author_name
_audit_author_address
'Min Peng'
;Ghent University
Belgium
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_audit_creation_date             2021-01-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H53 Au N4'
_chemical_formula_sum            'C48 H53 Au N4'
_chemical_formula_weight         882.91
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   17.73610(10)
_cell_length_b                   18.81190(10)
_cell_length_c                   25.19810(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8407.34(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    75690
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.8480
_cell_measurement_theta_min      3.0090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.846
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3584
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -12 -2 0.0675
11 5 -1 0.0901
11 -4 -3 0.0494
-10 6 3 0.0680
-11 3 3 0.0525
2 -2 -16 0.0691
2 1 16 0.0606
-5 2 15 0.0505
-8 1 -12 0.0486
-4 11 3 0.1088

_exptl_crystal_preparation       synthesis
_exptl_crystal_recrystallization_method 'DCM/pentane slow diffusion'
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.109
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
-2.0674 -11.9179 -2.0083 -0.9877 0.1294 0.0882
10.6645 4.5291 -1.1356 0.5877 -0.0778 0.8053
10.6024 -4.2393 -2.8936 -0.1076 0.0132 0.9941
-9.7428 6.0775 3.0994 0.2716 -0.0347 -0.9618
-11.0630 2.7271 2.6769 -0.0220 0.0038 -0.9998
2.1160 -1.7290 -15.9090 -0.3091 -0.8756 0.3712
2.2185 0.6449 16.0271 0.3333 0.9428 0.0090
-4.6167 2.2665 14.6710 0.2716 0.7703 -0.5769
-7.7887 1.0650 -11.9636 -0.2796 -0.7893 -0.5466
-4.2908 11.0977 3.0452 0.7858 -0.1036 -0.6097

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            159999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.066
_diffrn_reflns_theta_min         2.931
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -14.00   1.00    5.00    --  -41.68 -57.00-150.00  101
  2  ω      6.00  83.00   1.00    5.00    --   41.68 -99.00 150.00   77
  3  ω     27.00  98.00   1.00    5.00    --   41.68-125.00-120.00   71
  4  ω    103.00 178.00   1.00   18.00    --  106.01  77.00 -30.00   75
  5  ω    103.00 178.00   1.00   18.00    --  106.01  77.00   0.00   75
  6  ω     30.00 139.00   1.00   18.00    --  106.01 -77.00  90.00  109
  7  ω     30.00 134.00   1.00   18.00    --  106.01 -30.00 120.00  104
  8  ω     33.00 112.00   1.00   18.00    --  106.01-125.00  90.00   79
  9  ω    103.00 178.00   1.00   18.00    --  106.01 114.00 121.00   75
 10  ω    103.00 178.00   1.00   18.00    --  106.01  77.00-150.00   75
 11  ω   -115.00 -14.00   1.00    5.00    --  -41.68 -57.00 -30.00  101
 12  ω   -115.00 -14.00   1.00    5.00    --  -41.68 -57.00  90.00  101
 13  ω    -21.00  74.00   1.00    5.00    --   41.68 -77.00 -30.00   95
 14  ω     33.00 112.00   1.00   18.00    --  106.01-125.00 -30.00   79
 15  ω     78.00 178.00   1.00   18.00    --  106.01  30.00 120.00  100
 16  ω     80.00 178.00   1.00   18.00    --  106.01  45.00-180.00   98
 17  ω     77.00 178.00   1.00   18.00    --  106.01  61.00 -30.00  101
 18  ω     77.00 178.00   1.00   18.00    --  106.01  61.00  30.00  101
 19  ω     78.00 178.00   1.00   18.00    --  106.01  30.00 -60.00  100
 20  ω   -115.00 -14.00   1.00    5.00    --  -41.68 -57.00 150.00  101
 21  ω   -115.00 -14.00   1.00    5.00    --  -41.68 -57.00  30.00  101
 22  ω   -115.00 -14.00   1.00    5.00    --  -41.68 -57.00 -90.00  101
 23  ω     77.00 178.00   1.00   18.00    --  106.01  61.00  60.00  101
 24  ω     77.00 178.00   1.00   18.00    --  106.01  61.00 120.00  101
 25  ω     80.00 178.00   1.00   18.00    --  106.01  45.00-150.00   98
 26  ω     77.00 178.00   1.00   18.00    --  106.01  61.00 -60.00  101
 27  ω     77.00 178.00   1.00   18.00    --  106.01  61.00   0.00  101
 28  ω     80.00 178.00   1.00   18.00    --  106.01  45.00-120.00   98
 29  ω    -87.00  -6.00   1.00    5.00    --  -41.68 125.00  30.00   81
 30  ω    -87.00  -6.00   1.00    5.00    --  -41.68 125.00-180.00   81
 31  ω      1.00 122.00   1.00    5.00    --   41.68  19.00  30.00  121
 32  ω     77.00 102.00   1.00   18.00    --  106.01  61.00  90.00   25
 33  ω     77.00 178.00   1.00   18.00    --  106.01  61.00 -90.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0242578000
_diffrn_orient_matrix_UB_12      0.0762437000
_diffrn_orient_matrix_UB_13      0.0143671000
_diffrn_orient_matrix_UB_21      0.0083574000
_diffrn_orient_matrix_UB_22      -0.0221720000
_diffrn_orient_matrix_UB_23      0.0585604000
_diffrn_orient_matrix_UB_31      0.0829703000
_diffrn_orient_matrix_UB_32      -0.0200889000
_diffrn_orient_matrix_UB_33      -0.0101127000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                16209
_reflns_number_total             16900
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.291(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         16900
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.031
_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)+(0.0291P)²+2.7549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0529
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.709(5)
 0.291(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C31(H31), C34(H34), C43(H43), C46(H46), C53(H53), C61(H61), C70(H70), C74(H74)
3.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C49(H49A,H49B), C50(H50A,H50B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C27(H27),
  C28(H28), C29(H29), C39(H39), C40(H40), C41(H41), C58(H58), C59(H59),
 C60(H60), C66(H66), C67(H67), C68(H68), C78(H78), C79(H79), C80(H80), C81(H81),
  C82(H82), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C92(H92),
 C93(H93), C94(H94), C95(H95), C96(H96)
3.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,
 H73C), C75(H75A,H75B,H75C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.28872(2) 0.93633(2) 0.65422(2) 0.01929(5) Uani 1 1 d . . . . .
N5 N 0.4294(2) 0.75519(18) 0.66806(15) 0.0200(8) Uani 1 1 d . . . . .
N6 N 0.3529(2) 0.84592(17) 0.64817(15) 0.0209(8) Uani 1 1 d . . . . .
N7 N 0.2355(2) 1.08452(17) 0.63070(14) 0.0228(7) Uani 1 1 d . . . . .
N8 N 0.1694(2) 1.03320(18) 0.69194(15) 0.0226(8) Uani 1 1 d . . . . .
C1 C 0.6206(3) 0.6751(3) 0.5285(2) 0.0354(12) Uani 1 1 d . . . . .
H1 H 0.660306 0.652921 0.509382 0.043 Uiso 1 1 calc R U . . .
C2 C 0.5961(4) 0.6477(3) 0.5761(3) 0.0434(15) Uani 1 1 d . . . . .
H2 H 0.619139 0.605970 0.589938 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5381(3) 0.6802(3) 0.6044(2) 0.0349(12) Uani 1 1 d . . . . .
H3 H 0.522542 0.660743 0.637394 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5025(3) 0.7411(2) 0.58468(18) 0.0240(10) Uani 1 1 d . . . . .
C5 C 0.5278(3) 0.7677(3) 0.5364(2) 0.0344(12) Uani 1 1 d . . . . .
H5 H 0.504509 0.808890 0.522013 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5861(4) 0.7356(3) 0.5089(2) 0.0388(13) Uani 1 1 d . . . . .
H6 H 0.602602 0.755361 0.476255 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4425(3) 0.7752(2) 0.61596(17) 0.0213(9) Uani 1 1 d . . . . .
C8 C 0.3758(3) 0.7983(2) 0.68522(17) 0.0194(9) Uani 1 1 d . . . . .
C9 C 0.3441(3) 0.7913(2) 0.73915(19) 0.0239(10) Uani 1 1 d . . . . .
C10 C 0.3907(3) 0.7653(2) 0.77929(19) 0.0272(10) Uani 1 1 d . . . . .
H10 H 0.441760 0.754116 0.771665 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3630(3) 0.7555(3) 0.8303(2) 0.0347(12) Uani 1 1 d . . . . .
H11 H 0.395646 0.738926 0.857472 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2694(3) 0.8060(2) 0.7512(2) 0.0297(11) Uani 1 1 d . . . . .
H12 H 0.236846 0.824099 0.724485 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2421(4) 0.7942(2) 0.8020(2) 0.0392(14) Uani 1 1 d . . . . .
H13 H 0.190520 0.803138 0.809520 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2886(4) 0.7697(2) 0.8419(2) 0.0381(12) Uani 1 1 d . . . . .
H14 H 0.269678 0.762687 0.876728 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3955(3) 0.8312(2) 0.60362(17) 0.0199(9) Uani 1 1 d . . . . .
C16 C 0.3880(3) 0.8731(2) 0.55435(18) 0.0224(9) Uani 1 1 d . . . . .
C17 C 0.3487(4) 0.8460(3) 0.5107(2) 0.0338(12) Uani 1 1 d . . . . .
H17 H 0.322588 0.802034 0.513797 0.041 Uiso 1 1 calc R U . . .
C18 C 0.3473(4) 0.8825(3) 0.4630(2) 0.0421(15) Uani 1 1 d . . . . .
H18 H 0.320738 0.863367 0.433597 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3846(3) 0.9469(3) 0.4581(2) 0.0354(12) Uani 1 1 d . . . . .
H19 H 0.384402 0.971472 0.425183 0.042 Uiso 1 1 calc R U . . .
C20 C 0.4222(3) 0.9752(3) 0.5015(2) 0.0338(12) Uani 1 1 d . . . . .
H20 H 0.447060 1.019782 0.498430 0.041 Uiso 1 1 calc R U . . .
C21 C 0.4238(3) 0.9389(3) 0.54941(19) 0.0284(10) Uani 1 1 d . . . . .
H21 H 0.449379 0.958879 0.578999 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2273(3) 1.0251(2) 0.65902(17) 0.0202(9) Uani 1 1 d . . . . .
C23 C 0.1265(3) 1.0989(2) 0.6801(2) 0.0278(10) Uani 1 1 d . . . . .
H23A H 0.110818 1.123701 0.712889 0.033 Uiso 1 1 calc R U . . .
H23B H 0.081615 1.088952 0.657952 0.033 Uiso 1 1 calc R U . . .
C24 C 0.1848(3) 1.1406(2) 0.64999(19) 0.0252(9) Uani 1 1 d . . . . .
H24A H 0.161848 1.167214 0.620182 0.030 Uiso 1 1 calc R U . . .
H24B H 0.211657 1.174333 0.673523 0.030 Uiso 1 1 calc R U . . .
C25 C 0.2925(3) 1.1035(2) 0.59325(18) 0.0264(10) Uani 1 1 d . . . . .
C26 C 0.3632(3) 1.1253(2) 0.6118(2) 0.0336(12) Uani 1 1 d . . . . .
C27 C 0.4127(4) 1.1519(3) 0.5733(3) 0.0464(16) Uani 1 1 d . . . . .
H27 H 0.461565 1.166825 0.583993 0.056 Uiso 1 1 calc R U . . .
C28 C 0.3934(4) 1.1573(3) 0.5209(3) 0.0513(19) Uani 1 1 d . . . . .
H28 H 0.428341 1.176166 0.496056 0.062 Uiso 1 1 calc R U . . .
C29 C 0.3228(4) 1.1353(3) 0.5042(2) 0.0461(16) Uani 1 1 d . . . . .
H29 H 0.309917 1.139274 0.467716 0.055 Uiso 1 1 calc R U . . .
C30 C 0.2701(3) 1.1075(2) 0.5396(2) 0.0341(12) Uani 1 1 d . . . . .
C31 C 0.3853(3) 1.1240(3) 0.6698(3) 0.0399(13) Uani 1 1 d . . . . .
H31 H 0.342534 1.102163 0.689888 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3960(5) 1.1993(4) 0.6910(3) 0.061(2) Uani 1 1 d . . . . .
H32A H 0.439863 1.221082 0.673804 0.091 Uiso 1 1 calc R U . . .
H32B H 0.404241 1.197491 0.729434 0.091 Uiso 1 1 calc R U . . .
H32C H 0.350928 1.227560 0.683375 0.091 Uiso 1 1 calc R U . . .
C33 C 0.4545(4) 1.0786(4) 0.6796(3) 0.0642(19) Uani 1 1 d . . . . .
H33A H 0.445510 1.030496 0.666091 0.096 Uiso 1 1 calc R U . . .
H33B H 0.464768 1.076528 0.717752 0.096 Uiso 1 1 calc R U . . .
H33C H 0.497843 1.099486 0.661203 0.096 Uiso 1 1 calc R U . . .
C34 C 0.1932(3) 1.0829(3) 0.5224(2) 0.0366(12) Uani 1 1 d . . . . .
H34 H 0.158082 1.092520 0.552587 0.044 Uiso 1 1 calc R U . . .
C35 C 0.1920(4) 1.0022(3) 0.5129(2) 0.0442(15) Uani 1 1 d . . . . .
H35A H 0.225343 0.990480 0.483109 0.066 Uiso 1 1 calc R U . . .
H35B H 0.140489 0.987059 0.504551 0.066 Uiso 1 1 calc R U . . .
H35C H 0.209463 0.977606 0.544884 0.066 Uiso 1 1 calc R U . . .
C36 C 0.1613(5) 1.1219(3) 0.4739(3) 0.0558(19) Uani 1 1 d . . . . .
H36A H 0.161953 1.173272 0.480415 0.084 Uiso 1 1 calc R U . . .
H36B H 0.109341 1.106344 0.467545 0.084 Uiso 1 1 calc R U . . .
H36C H 0.192208 1.111090 0.442666 0.084 Uiso 1 1 calc R U . . .
C37 C 0.1370(3) 0.9801(2) 0.72598(19) 0.0237(10) Uani 1 1 d . . . . .
C38 C 0.1583(3) 0.9799(2) 0.77951(19) 0.0279(11) Uani 1 1 d . . . . .
C39 C 0.1187(3) 0.9340(3) 0.81275(19) 0.0324(11) Uani 1 1 d . . . . .
H39 H 0.131282 0.932031 0.849365 0.039 Uiso 1 1 calc R U . . .
C40 C 0.0614(3) 0.8911(3) 0.7937(2) 0.0352(13) Uani 1 1 d . . . . .
H40 H 0.033981 0.861617 0.817419 0.042 Uiso 1 1 calc R U . . .
C41 C 0.0441(3) 0.8910(3) 0.7407(2) 0.0328(12) Uani 1 1 d . . . . .
H41 H 0.006341 0.859519 0.727816 0.039 Uiso 1 1 calc R U . . .
C42 C 0.0808(3) 0.9361(2) 0.7055(2) 0.0281(10) Uani 1 1 d . . . . .
C43 C 0.0600(3) 0.9353(3) 0.6473(2) 0.0361(11) Uani 1 1 d . . . . .
H43 H 0.092996 0.970538 0.628754 0.043 Uiso 1 1 calc R U . . .
C44 C -0.0220(4) 0.9582(3) 0.6387(3) 0.0474(15) Uani 1 1 d . . . . .
H44A H -0.055713 0.924932 0.656859 0.071 Uiso 1 1 calc R U . . .
H44B H -0.033310 0.958318 0.600612 0.071 Uiso 1 1 calc R U . . .
H44C H -0.029342 1.006129 0.653069 0.071 Uiso 1 1 calc R U . . .
C45 C 0.0749(4) 0.8620(3) 0.6223(3) 0.0467(15) Uani 1 1 d . . . . .
H45A H 0.128499 0.850171 0.625749 0.070 Uiso 1 1 calc R U . . .
H45B H 0.061085 0.863080 0.584650 0.070 Uiso 1 1 calc R U . . .
H45C H 0.044621 0.825933 0.640597 0.070 Uiso 1 1 calc R U . . .
C46 C 0.2221(4) 1.0260(3) 0.7993(2) 0.0381(13) Uani 1 1 d . . . . .
H46 H 0.259700 1.031090 0.769953 0.046 Uiso 1 1 calc R U . . .
C47 C 0.1936(5) 1.1006(3) 0.8141(2) 0.0529(19) Uani 1 1 d . . . . .
H47A H 0.234514 1.127509 0.830831 0.079 Uiso 1 1 calc R U . . .
H47B H 0.151293 1.096441 0.838859 0.079 Uiso 1 1 calc R U . . .
H47C H 0.176962 1.125406 0.781942 0.079 Uiso 1 1 calc R U . . .
C48 C 0.2621(4) 0.9932(3) 0.8471(3) 0.0467(14) Uani 1 1 d . . . . .
H48A H 0.228084 0.993548 0.877774 0.070 Uiso 1 1 calc R U . . .
H48B H 0.307377 1.020915 0.855387 0.070 Uiso 1 1 calc R U . . .
H48C H 0.276433 0.944132 0.838859 0.070 Uiso 1 1 calc R U . . .
Au2 Au 0.23536(2) 0.42049(2) 0.67670(2) 0.01956(5) Uani 1 1 d . . . . .
N1 N 0.0836(2) 0.25908(19) 0.71832(15) 0.0217(8) Uani 1 1 d . . . . .
N2 N 0.1751(2) 0.32780(17) 0.68374(15) 0.0215(8) Uani 1 1 d . . . . .
N3 N 0.2688(2) 0.56957(18) 0.64088(14) 0.0246(8) Uani 1 1 d . . . . .
N4 N 0.3376(2) 0.53552(18) 0.70728(15) 0.0213(8) Uani 1 1 d . . . . .
C49 C 0.3646(3) 0.6080(2) 0.6973(2) 0.0279(11) Uani 1 1 d . . . . .
H49A H 0.416549 0.607858 0.683012 0.033 Uiso 1 1 calc R U . . .
H49B H 0.363189 0.637068 0.730076 0.033 Uiso 1 1 calc R U . . .
C50 C 0.3087(3) 0.6351(2) 0.6566(2) 0.0263(10) Uani 1 1 d . . . . .
H50A H 0.273671 0.670194 0.672360 0.032 Uiso 1 1 calc R U . . .
H50B H 0.334820 0.657043 0.625961 0.032 Uiso 1 1 calc R U . . .
C51 C 0.2855(3) 0.5155(2) 0.67246(16) 0.0191(8) Uani 1 1 d . . . . .
C52 C 0.0693(5) 0.6624(3) 0.6611(3) 0.0561(18) Uani 1 1 d . . . . .
H52A H 0.106951 0.699602 0.654945 0.084 Uiso 1 1 calc R U . . .
H52B H 0.047499 0.668294 0.696612 0.084 Uiso 1 1 calc R U . . .
H52C H 0.029328 0.666052 0.634425 0.084 Uiso 1 1 calc R U . . .
C53 C 0.1070(3) 0.5893(3) 0.6572(2) 0.0343(11) Uani 1 1 d . . . . .
H53 H 0.148243 0.587325 0.684161 0.041 Uiso 1 1 calc R U . . .
C54 C 0.0512(4) 0.5298(3) 0.6697(3) 0.0497(16) Uani 1 1 d . . . . .
H54A H 0.009129 0.531699 0.644474 0.075 Uiso 1 1 calc R U . . .
H54B H 0.031935 0.535837 0.705844 0.075 Uiso 1 1 calc R U . . .
H54C H 0.076644 0.483759 0.666708 0.075 Uiso 1 1 calc R U . . .
C55 C 0.1423(3) 0.5790(2) 0.60276(19) 0.0298(10) Uani 1 1 d . . . . .
C56 C 0.2193(3) 0.5687(2) 0.59582(16) 0.0267(10) Uani 1 1 d . . . . .
C57 C 0.2523(3) 0.5627(2) 0.54508(18) 0.0309(11) Uani 1 1 d . . . . .
C58 C 0.2046(4) 0.5643(3) 0.50133(19) 0.0407(13) Uani 1 1 d . . . . .
H58 H 0.225197 0.559753 0.466703 0.049 Uiso 1 1 calc R U . . .
C59 C 0.1285(4) 0.5724(3) 0.5073(2) 0.0430(14) Uani 1 1 d . . . . .
H59 H 0.096988 0.573230 0.476893 0.052 Uiso 1 1 calc R U . . .
C60 C 0.0968(3) 0.5793(3) 0.5574(2) 0.0383(12) Uani 1 1 d . . . . .
H60 H 0.043773 0.584260 0.560958 0.046 Uiso 1 1 calc R U . . .
C61 C 0.3376(4) 0.5545(3) 0.5375(2) 0.0368(12) Uani 1 1 d . . . . .
H61 H 0.361707 0.555729 0.573367 0.044 Uiso 1 1 calc R U . . .
C62 C 0.3555(5) 0.4829(4) 0.5123(3) 0.060(2) Uani 1 1 d . . . . .
H62A H 0.335129 0.444679 0.534573 0.089 Uiso 1 1 calc R U . . .
H62B H 0.410273 0.477346 0.509250 0.089 Uiso 1 1 calc R U . . .
H62C H 0.332633 0.480438 0.476973 0.089 Uiso 1 1 calc R U . . .
C63 C 0.3705(4) 0.6148(4) 0.5049(3) 0.0517(16) Uani 1 1 d . . . . .
H63A H 0.348368 0.614236 0.469263 0.078 Uiso 1 1 calc R U . . .
H63B H 0.425301 0.608836 0.502202 0.078 Uiso 1 1 calc R U . . .
H63C H 0.359236 0.660270 0.522120 0.078 Uiso 1 1 calc R U . . .
C64 C 0.3765(3) 0.4882(2) 0.74209(19) 0.0233(10) Uani 1 1 d . . . . .
C65 C 0.3546(3) 0.4857(2) 0.79522(19) 0.0262(10) Uani 1 1 d . . . . .
C66 C 0.3951(3) 0.4414(3) 0.8291(2) 0.0327(11) Uani 1 1 d . . . . .
H66 H 0.381567 0.438536 0.865504 0.039 Uiso 1 1 calc R U . . .
C67 C 0.4547(3) 0.4017(3) 0.8103(2) 0.0370(13) Uani 1 1 d . . . . .
H67 H 0.481990 0.371917 0.833966 0.044 Uiso 1 1 calc R U . . .
C68 C 0.4749(3) 0.4048(3) 0.7579(2) 0.0369(13) Uani 1 1 d . . . . .
H68 H 0.515770 0.376586 0.745627 0.044 Uiso 1 1 calc R U . . .
C69 C 0.4367(3) 0.4483(3) 0.7220(2) 0.0302(11) Uani 1 1 d . . . . .
C70 C 0.4596(3) 0.4510(3) 0.6641(2) 0.0390(13) Uani 1 1 d . . . . .
H70 H 0.427796 0.487631 0.646004 0.047 Uiso 1 1 calc R U . . .
C71 C 0.5423(4) 0.4730(4) 0.6580(3) 0.0577(18) Uani 1 1 d . . . . .
H71A H 0.550291 0.519118 0.675252 0.086 Uiso 1 1 calc R U . . .
H71B H 0.554831 0.476827 0.620238 0.086 Uiso 1 1 calc R U . . .
H71C H 0.574722 0.437229 0.674677 0.086 Uiso 1 1 calc R U . . .
C72 C 0.4462(4) 0.3798(3) 0.6365(3) 0.0476(15) Uani 1 1 d . . . . .
H72A H 0.477101 0.343067 0.653508 0.071 Uiso 1 1 calc R U . . .
H72B H 0.460064 0.383689 0.599010 0.071 Uiso 1 1 calc R U . . .
H72C H 0.392821 0.366928 0.639468 0.071 Uiso 1 1 calc R U . . .
C73 C 0.2190(4) 0.4820(3) 0.8242(3) 0.0490(15) Uani 1 1 d . . . . .
H73A H 0.202540 0.461024 0.790572 0.074 Uiso 1 1 calc R U . . .
H73B H 0.178297 0.511319 0.838868 0.074 Uiso 1 1 calc R U . . .
H73C H 0.231430 0.444021 0.849385 0.074 Uiso 1 1 calc R U . . .
C74 C 0.2877(3) 0.5276(2) 0.81487(18) 0.0288(10) Uani 1 1 d . . . . .
H74 H 0.274442 0.562849 0.786665 0.035 Uiso 1 1 calc R U . . .
C75 C 0.3076(3) 0.5696(3) 0.8649(2) 0.0385(12) Uani 1 1 d . . . . .
H75A H 0.317245 0.536484 0.894217 0.058 Uiso 1 1 calc R U . . .
H75B H 0.265576 0.600927 0.874312 0.058 Uiso 1 1 calc R U . . .
H75C H 0.352872 0.598163 0.858380 0.058 Uiso 1 1 calc R U . . .
C76 C 0.1461(3) 0.2963(2) 0.72820(17) 0.0198(9) Uani 1 1 d . . . . .
C77 C 0.1809(3) 0.2957(2) 0.78146(18) 0.0259(10) Uani 1 1 d . . . . .
C78 C 0.2584(3) 0.3009(2) 0.7883(2) 0.0326(12) Uani 1 1 d . . . . .
H78 H 0.290161 0.309355 0.758605 0.039 Uiso 1 1 calc R U . . .
C79 C 0.2897(4) 0.2936(3) 0.8389(2) 0.0407(14) Uani 1 1 d . . . . .
H79 H 0.342801 0.296287 0.843468 0.049 Uiso 1 1 calc R U . . .
C80 C 0.2433(4) 0.2825(3) 0.8827(2) 0.0444(16) Uani 1 1 d . . . . .
H80 H 0.264575 0.278040 0.917087 0.053 Uiso 1 1 calc R U . . .
C81 C 0.1665(4) 0.2781(3) 0.8760(2) 0.0394(14) Uani 1 1 d . . . . .
H81 H 0.134559 0.271158 0.905794 0.047 Uiso 1 1 calc R U . . .
C82 C 0.1357(3) 0.2839(2) 0.8253(2) 0.0303(11) Uani 1 1 d . . . . .
H82 H 0.082740 0.279576 0.820832 0.036 Uiso 1 1 calc R U . . .
C83 C 0.0718(3) 0.2664(2) 0.66453(17) 0.0207(9) Uani 1 1 d . . . . .
C84 C 0.1278(3) 0.3084(2) 0.64336(17) 0.0209(9) Uani 1 1 d . . . . .
C85 C 0.1472(3) 0.3262(2) 0.58790(18) 0.0248(10) Uani 1 1 d . . . . .
C86 C 0.2160(4) 0.3034(2) 0.5678(2) 0.0350(12) Uani 1 1 d . . . . .
H86 H 0.251697 0.281429 0.590603 0.042 Uiso 1 1 calc R U . . .
C87 C 0.2324(4) 0.3128(3) 0.5143(2) 0.0478(16) Uani 1 1 d . . . . .
H87 H 0.279603 0.297294 0.500746 0.057 Uiso 1 1 calc R U . . .
C88 C 0.1816(5) 0.3441(3) 0.4813(2) 0.062(2) Uani 1 1 d . . . . .
H88 H 0.192374 0.348256 0.444513 0.074 Uiso 1 1 calc R U . . .
C89 C 0.1135(5) 0.3700(3) 0.5014(2) 0.0499(17) Uani 1 1 d . . . . .
H89 H 0.079078 0.393836 0.478641 0.060 Uiso 1 1 calc R U . . .
C90 C 0.0965(4) 0.3608(3) 0.5548(2) 0.0351(12) Uani 1 1 d . . . . .
H90 H 0.050162 0.378119 0.568613 0.042 Uiso 1 1 calc R U . . .
C91 C 0.0102(3) 0.2268(2) 0.63893(18) 0.0226(9) Uani 1 1 d . . . . .
C92 C -0.0508(3) 0.2046(2) 0.6698(2) 0.0286(10) Uani 1 1 d . . . . .
H92 H -0.052341 0.216247 0.706513 0.034 Uiso 1 1 calc R U . . .
C93 C -0.1092(3) 0.1657(3) 0.6473(2) 0.0355(12) Uani 1 1 d . . . . .
H93 H -0.150351 0.150832 0.668807 0.043 Uiso 1 1 calc R U . . .
C94 C -0.1082(3) 0.1483(3) 0.5941(2) 0.0356(12) Uani 1 1 d . . . . .
H94 H -0.148325 0.121687 0.578909 0.043 Uiso 1 1 calc R U . . .
C95 C -0.0481(3) 0.1700(3) 0.5629(2) 0.0349(12) Uani 1 1 d . . . . .
H95 H -0.047043 0.158325 0.526269 0.042 Uiso 1 1 calc R U . . .
C96 C 0.0107(3) 0.2089(3) 0.5850(2) 0.0288(11) Uani 1 1 d . . . . .
H96 H 0.051746 0.223341 0.563304 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N6 2.052(3) . ?
Au1 C22 1.998(4) . ?
N5 C7 1.385(6) . ?
N5 C8 1.321(6) . ?
N6 C8 1.357(6) . ?
N6 C15 1.381(6) . ?
N7 C22 1.335(5) . ?
N7 C24 1.470(6) . ?
N7 C25 1.427(6) . ?
N8 C22 1.329(6) . ?
N8 C23 1.481(5) . ?
N8 C37 1.436(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(8) . ?
C1 C6 1.382(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(7) . ?
C4 C5 1.389(7) . ?
C4 C7 1.472(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(8) . ?
C6 H6 0.9500 . ?
C7 C15 1.379(6) . ?
C8 C9 1.476(6) . ?
C9 C10 1.394(7) . ?
C9 C12 1.386(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(7) . ?
C11 H11 0.9500 . ?
C11 C14 1.376(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.477(6) . ?
C16 C17 1.399(7) . ?
C16 C21 1.397(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(7) . ?
C21 H21 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.503(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.400(8) . ?
C25 C30 1.410(7) . ?
C26 C27 1.400(8) . ?
C26 C31 1.514(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.367(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(8) . ?
C30 C34 1.504(9) . ?
C31 H31 1.0000 . ?
C31 C32 1.525(8) . ?
C31 C33 1.515(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.537(7) . ?
C34 C36 1.535(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.401(7) . ?
C37 C42 1.395(7) . ?
C38 C39 1.394(7) . ?
C38 C46 1.510(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.370(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(7) . ?
C42 C43 1.514(7) . ?
C43 H43 1.0000 . ?
C43 C44 1.532(8) . ?
C43 C45 1.539(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.537(8) . ?
C46 C48 1.529(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Au2 N2 2.053(3) . ?
Au2 C51 1.999(4) . ?
N1 C76 1.334(6) . ?
N1 C83 1.378(6) . ?
N2 C76 1.368(6) . ?
N2 C84 1.368(6) . ?
N3 C50 1.476(5) . ?
N3 C51 1.325(5) . ?
N3 C56 1.436(6) . ?
N4 C49 1.467(5) . ?
N4 C51 1.329(6) . ?
N4 C64 1.427(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.515(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.533(8) . ?
C53 H53 1.0000 . ?
C53 C54 1.526(8) . ?
C53 C55 1.520(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.390(7) . ?
C55 C60 1.398(7) . ?
C56 C57 1.411(7) . ?
C57 C58 1.390(7) . ?
C57 C61 1.532(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.365(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(8) . ?
C60 H60 0.9500 . ?
C61 H61 1.0000 . ?
C61 C62 1.523(8) . ?
C61 C63 1.518(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.395(7) . ?
C64 C69 1.399(7) . ?
C65 C66 1.393(7) . ?
C65 C74 1.508(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.377(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.372(9) . ?
C68 H68 0.9500 . ?
C68 C69 1.395(8) . ?
C69 C70 1.517(8) . ?
C70 H70 1.0000 . ?
C70 C71 1.531(9) . ?
C70 C72 1.527(8) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C74 1.509(8) . ?
C74 H74 1.0000 . ?
C74 C75 1.530(6) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.477(6) . ?
C77 C78 1.390(8) . ?
C77 C82 1.383(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.397(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.392(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.374(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.392(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.376(7) . ?
C83 C91 1.471(6) . ?
C84 C85 1.478(6) . ?
C85 C86 1.387(8) . ?
C85 C90 1.389(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.390(7) . ?
C87 H87 0.9500 . ?
C87 C88 1.361(11) . ?
C88 H88 0.9500 . ?
C88 C89 1.396(11) . ?
C89 H89 0.9500 . ?
C89 C90 1.390(8) . ?
C90 H90 0.9500 . ?
C91 C92 1.396(7) . ?
C91 C96 1.400(7) . ?
C92 H92 0.9500 . ?
C92 C93 1.391(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.382(8) . ?
C94 H94 0.9500 . ?
C94 C95 1.385(8) . ?
C95 H95 0.9500 . ?
C95 C96 1.390(7) . ?
C96 H96 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Au1 N6 178.98(17) . . ?
C8 N5 C7 105.3(4) . . ?
C8 N6 Au1 131.5(3) . . ?
C8 N6 C15 105.2(4) . . ?
C15 N6 Au1 122.0(3) . . ?
C22 N7 C24 111.0(4) . . ?
C22 N7 C25 129.8(4) . . ?
C25 N7 C24 118.2(3) . . ?
C22 N8 C23 111.5(4) . . ?
C22 N8 C37 127.0(4) . . ?
C37 N8 C23 119.7(4) . . ?
C2 C1 H1 120.7 . . ?
C2 C1 C6 118.7(5) . . ?
C6 C1 H1 120.7 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.9(5) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C7 119.6(4) . . ?
C5 C4 C3 117.4(5) . . ?
C5 C4 C7 123.0(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 120.8(5) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
N5 C7 C4 120.7(4) . . ?
C15 C7 N5 108.6(4) . . ?
C15 C7 C4 130.5(4) . . ?
N5 C8 N6 113.3(4) . . ?
N5 C8 C9 121.4(4) . . ?
N6 C8 C9 125.3(4) . . ?
C10 C9 C8 118.3(5) . . ?
C12 C9 C8 123.2(5) . . ?
C12 C9 C10 118.5(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.7 . . ?
C14 C11 C10 120.6(5) . . ?
C14 C11 H11 119.7 . . ?
C9 C12 H12 119.9 . . ?
C9 C12 C13 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(6) . . ?
C14 C13 H13 119.4 . . ?
C11 C14 C13 118.9(5) . . ?
C11 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N6 C15 C16 121.8(4) . . ?
C7 C15 N6 107.5(4) . . ?
C7 C15 C16 130.6(4) . . ?
C17 C16 C15 120.7(4) . . ?
C21 C16 C15 120.5(4) . . ?
C21 C16 C17 118.7(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(5) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(5) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.3(5) . . ?
C20 C21 H21 119.8 . . ?
N7 C22 Au1 127.4(3) . . ?
N8 C22 Au1 123.7(3) . . ?
N8 C22 N7 108.8(4) . . ?
N8 C23 H23A 111.6 . . ?
N8 C23 H23B 111.6 . . ?
N8 C23 C24 100.7(4) . . ?
H23A C23 H23B 109.4 . . ?
C24 C23 H23A 111.6 . . ?
C24 C23 H23B 111.6 . . ?
N7 C24 C23 102.3(3) . . ?
N7 C24 H24A 111.3 . . ?
N7 C24 H24B 111.3 . . ?
C23 C24 H24A 111.3 . . ?
C23 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C26 C25 N7 119.2(4) . . ?
C26 C25 C30 123.7(5) . . ?
C30 C25 N7 116.6(5) . . ?
C25 C26 C31 123.3(5) . . ?
C27 C26 C25 115.8(6) . . ?
C27 C26 C31 120.8(6) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.5(7) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(6) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.5(6) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 C34 121.0(5) . . ?
C29 C30 C25 116.4(6) . . ?
C29 C30 C34 122.6(5) . . ?
C26 C31 H31 107.4 . . ?
C26 C31 C32 110.9(5) . . ?
C26 C31 C33 112.0(6) . . ?
C32 C31 H31 107.4 . . ?
C33 C31 H31 107.4 . . ?
C33 C31 C32 111.4(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 106.8 . . ?
C30 C34 C35 111.2(5) . . ?
C30 C34 C36 114.6(5) . . ?
C35 C34 H34 106.8 . . ?
C36 C34 H34 106.8 . . ?
C36 C34 C35 110.1(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N8 118.0(4) . . ?
C42 C37 N8 118.6(4) . . ?
C42 C37 C38 123.1(4) . . ?
C37 C38 C46 121.2(4) . . ?
C39 C38 C37 116.4(5) . . ?
C39 C38 C46 122.4(5) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.5(5) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.0(5) . . ?
C42 C41 H41 119.5 . . ?
C37 C42 C43 122.6(4) . . ?
C41 C42 C37 117.6(5) . . ?
C41 C42 C43 119.9(5) . . ?
C42 C43 H43 107.6 . . ?
C42 C43 C44 111.4(5) . . ?
C42 C43 C45 111.3(5) . . ?
C44 C43 H43 107.6 . . ?
C44 C43 C45 111.0(5) . . ?
C45 C43 H43 107.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C46 H46 108.1 . . ?
C38 C46 C47 111.0(5) . . ?
C38 C46 C48 112.1(5) . . ?
C47 C46 H46 108.1 . . ?
C48 C46 H46 108.1 . . ?
C48 C46 C47 109.2(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 Au2 N2 174.60(17) . . ?
C76 N1 C83 104.9(4) . . ?
C76 N2 Au2 129.4(3) . . ?
C76 N2 C84 105.2(4) . . ?
C84 N2 Au2 118.8(3) . . ?
C51 N3 C50 111.9(4) . . ?
C51 N3 C56 127.1(4) . . ?
C56 N3 C50 121.0(3) . . ?
C51 N4 C49 112.2(4) . . ?
C51 N4 C64 124.4(4) . . ?
C64 N4 C49 121.8(4) . . ?
N4 C49 H49A 111.3 . . ?
N4 C49 H49B 111.3 . . ?
N4 C49 C50 102.5(4) . . ?
H49A C49 H49B 109.2 . . ?
C50 C49 H49A 111.3 . . ?
C50 C49 H49B 111.3 . . ?
N3 C50 C49 102.4(3) . . ?
N3 C50 H50A 111.3 . . ?
N3 C50 H50B 111.3 . . ?
C49 C50 H50A 111.3 . . ?
C49 C50 H50B 111.3 . . ?
H50A C50 H50B 109.2 . . ?
N3 C51 Au2 128.2(3) . . ?
N3 C51 N4 109.5(3) . . ?
N4 C51 Au2 121.8(3) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
C52 C53 H53 107.9 . . ?
C54 C53 C52 111.2(5) . . ?
C54 C53 H53 107.9 . . ?
C55 C53 C52 110.7(5) . . ?
C55 C53 H53 107.9 . . ?
C55 C53 C54 111.1(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C53 122.4(4) . . ?
C56 C55 C60 117.7(5) . . ?
C60 C55 C53 119.9(5) . . ?
C55 C56 N3 120.0(4) . . ?
C55 C56 C57 122.2(4) . . ?
C57 C56 N3 117.6(5) . . ?
C56 C57 C61 122.1(4) . . ?
C58 C57 C56 117.6(5) . . ?
C58 C57 C61 120.3(5) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 C57 121.0(5) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.8(5) . . ?
C60 C59 H59 119.6 . . ?
C55 C60 H60 119.7 . . ?
C59 C60 C55 120.6(6) . . ?
C59 C60 H60 119.7 . . ?
C57 C61 H61 107.9 . . ?
C62 C61 C57 110.3(5) . . ?
C62 C61 H61 107.9 . . ?
C63 C61 C57 111.8(5) . . ?
C63 C61 H61 107.9 . . ?
C63 C61 C62 110.8(5) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 N4 118.4(4) . . ?
C65 C64 C69 122.8(4) . . ?
C69 C64 N4 118.7(4) . . ?
C64 C65 C74 121.1(4) . . ?
C66 C65 C64 117.7(5) . . ?
C66 C65 C74 121.2(5) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.7(5) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.5(5) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 119.2 . . ?
C67 C68 C69 121.5(5) . . ?
C69 C68 H68 119.2 . . ?
C64 C69 C70 122.3(5) . . ?
C68 C69 C64 116.8(5) . . ?
C68 C69 C70 120.8(5) . . ?
C69 C70 H70 108.0 . . ?
C69 C70 C71 111.2(6) . . ?
C69 C70 C72 111.5(5) . . ?
C71 C70 H70 108.0 . . ?
C72 C70 H70 108.0 . . ?
C72 C70 C71 110.0(5) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
C65 C74 C73 112.9(4) . . ?
C65 C74 H74 107.4 . . ?
C65 C74 C75 111.0(4) . . ?
C73 C74 H74 107.4 . . ?
C73 C74 C75 110.5(5) . . ?
C75 C74 H74 107.4 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N1 C76 N2 112.8(4) . . ?
N1 C76 C77 120.8(4) . . ?
N2 C76 C77 126.2(4) . . ?
C78 C77 C76 121.7(5) . . ?
C82 C77 C76 119.1(5) . . ?
C82 C77 C78 119.0(5) . . ?
C77 C78 H78 120.0 . . ?
C77 C78 C79 120.0(6) . . ?
C79 C78 H78 120.0 . . ?
C78 C79 H79 119.9 . . ?
C80 C79 C78 120.2(6) . . ?
C80 C79 H79 119.9 . . ?
C79 C80 H80 120.1 . . ?
C81 C80 C79 119.9(5) . . ?
C81 C80 H80 120.1 . . ?
C80 C81 H81 120.1 . . ?
C80 C81 C82 119.7(6) . . ?
C82 C81 H81 120.1 . . ?
C77 C82 C81 121.2(5) . . ?
C77 C82 H82 119.4 . . ?
C81 C82 H82 119.4 . . ?
N1 C83 C91 119.6(4) . . ?
C84 C83 N1 109.2(4) . . ?
C84 C83 C91 131.0(4) . . ?
N2 C84 C83 107.9(4) . . ?
N2 C84 C85 120.0(4) . . ?
C83 C84 C85 131.7(4) . . ?
C86 C85 C84 118.7(4) . . ?
C86 C85 C90 119.7(5) . . ?
C90 C85 C84 121.5(5) . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 119.9(6) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 119.7 . . ?
C88 C87 C86 120.6(7) . . ?
C88 C87 H87 119.7 . . ?
C87 C88 H88 119.9 . . ?
C87 C88 C89 120.1(6) . . ?
C89 C88 H88 119.9 . . ?
C88 C89 H89 120.2 . . ?
C90 C89 C88 119.7(6) . . ?
C90 C89 H89 120.2 . . ?
C85 C90 C89 119.9(6) . . ?
C85 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C92 C91 C83 118.8(4) . . ?
C92 C91 C96 118.3(5) . . ?
C96 C91 C83 122.8(4) . . ?
C91 C92 H92 119.8 . . ?
C93 C92 C91 120.5(5) . . ?
C93 C92 H92 119.8 . . ?
C92 C93 H93 119.6 . . ?
C94 C93 C92 120.7(5) . . ?
C94 C93 H93 119.6 . . ?
C93 C94 H94 120.3 . . ?
C93 C94 C95 119.4(5) . . ?
C95 C94 H94 120.3 . . ?
C94 C95 H95 119.8 . . ?
C94 C95 C96 120.4(5) . . ?
C96 C95 H95 119.8 . . ?
C91 C96 H96 119.7 . . ?
C95 C96 C91 120.7(5) . . ?
C95 C96 H96 119.7 . . ?

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 N6 C8 N5 -166.6(3) . . . . ?
Au1 N6 C8 C9 15.5(7) . . . . ?
Au1 N6 C15 C7 168.4(3) . . . . ?
Au1 N6 C15 C16 -10.2(6) . . . . ?
N5 C7 C15 N6 -0.1(5) . . . . ?
N5 C7 C15 C16 178.3(5) . . . . ?
N5 C8 C9 C10 30.2(6) . . . . ?
N5 C8 C9 C12 -146.4(4) . . . . ?
N6 C8 C9 C10 -152.1(4) . . . . ?
N6 C8 C9 C12 31.4(7) . . . . ?
N6 C15 C16 C17 -103.4(6) . . . . ?
N6 C15 C16 C21 80.2(6) . . . . ?
N7 C25 C26 C27 -171.8(4) . . . . ?
N7 C25 C26 C31 5.3(7) . . . . ?
N7 C25 C30 C29 171.5(4) . . . . ?
N7 C25 C30 C34 -8.5(6) . . . . ?
N8 C23 C24 N7 22.7(5) . . . . ?
N8 C37 C38 C39 171.9(4) . . . . ?
N8 C37 C38 C46 -9.5(7) . . . . ?
N8 C37 C42 C41 -172.5(4) . . . . ?
N8 C37 C42 C43 8.4(7) . . . . ?
C1 C2 C3 C4 0.8(10) . . . . ?
C2 C1 C6 C5 -0.5(10) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C2 C3 C4 C7 -178.7(5) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C3 C4 C7 N5 10.8(7) . . . . ?
C3 C4 C7 C15 -174.2(5) . . . . ?
C4 C5 C6 C1 0.8(9) . . . . ?
C4 C7 C15 N6 -175.6(4) . . . . ?
C4 C7 C15 C16 2.8(9) . . . . ?
C5 C4 C7 N5 -167.2(5) . . . . ?
C5 C4 C7 C15 7.8(8) . . . . ?
C6 C1 C2 C3 -0.3(10) . . . . ?
C7 N5 C8 N6 -0.5(5) . . . . ?
C7 N5 C8 C9 177.5(4) . . . . ?
C7 C4 C5 C6 177.8(5) . . . . ?
C7 C15 C16 C17 78.3(7) . . . . ?
C7 C15 C16 C21 -98.1(6) . . . . ?
C8 N5 C7 C4 176.4(4) . . . . ?
C8 N5 C7 C15 0.4(5) . . . . ?
C8 N6 C15 C7 -0.2(5) . . . . ?
C8 N6 C15 C16 -178.8(4) . . . . ?
C8 C9 C10 C11 -177.9(4) . . . . ?
C8 C9 C12 C13 176.0(4) . . . . ?
C9 C10 C11 C14 1.7(7) . . . . ?
C9 C12 C13 C14 1.7(8) . . . . ?
C10 C9 C12 C13 -0.5(7) . . . . ?
C10 C11 C14 C13 -0.4(8) . . . . ?
C12 C9 C10 C11 -1.2(7) . . . . ?
C12 C13 C14 C11 -1.3(8) . . . . ?
C15 N6 C8 N5 0.4(5) . . . . ?
C15 N6 C8 C9 -177.5(4) . . . . ?
C15 C16 C17 C18 -174.3(5) . . . . ?
C15 C16 C21 C20 174.3(5) . . . . ?
C16 C17 C18 C19 -0.5(9) . . . . ?
C17 C16 C21 C20 -2.1(8) . . . . ?
C17 C18 C19 C20 -1.1(9) . . . . ?
C18 C19 C20 C21 1.2(9) . . . . ?
C19 C20 C21 C16 0.5(8) . . . . ?
C21 C16 C17 C18 2.1(8) . . . . ?
C22 N7 C24 C23 -19.8(5) . . . . ?
C22 N7 C25 C26 -77.4(6) . . . . ?
C22 N7 C25 C30 110.5(5) . . . . ?
C22 N8 C23 C24 -21.0(5) . . . . ?
C22 N8 C37 C38 98.9(6) . . . . ?
C22 N8 C37 C42 -87.2(6) . . . . ?
C23 N8 C22 Au1 -169.8(3) . . . . ?
C23 N8 C22 N7 9.5(5) . . . . ?
C23 N8 C37 C38 -97.7(6) . . . . ?
C23 N8 C37 C42 76.2(6) . . . . ?
C24 N7 C22 Au1 -173.7(3) . . . . ?
C24 N7 C22 N8 7.0(5) . . . . ?
C24 N7 C25 C26 89.9(5) . . . . ?
C24 N7 C25 C30 -82.3(5) . . . . ?
C25 N7 C22 Au1 -5.7(7) . . . . ?
C25 N7 C22 N8 175.0(5) . . . . ?
C25 N7 C24 C23 170.7(4) . . . . ?
C25 C26 C27 C28 0.7(8) . . . . ?
C25 C26 C31 C32 -113.0(6) . . . . ?
C25 C26 C31 C33 121.9(6) . . . . ?
C25 C30 C34 C35 -83.8(6) . . . . ?
C25 C30 C34 C36 150.5(5) . . . . ?
C26 C25 C30 C29 -0.3(7) . . . . ?
C26 C25 C30 C34 179.8(4) . . . . ?
C26 C27 C28 C29 -0.6(9) . . . . ?
C27 C26 C31 C32 64.0(7) . . . . ?
C27 C26 C31 C33 -61.1(7) . . . . ?
C27 C28 C29 C30 0.1(9) . . . . ?
C28 C29 C30 C25 0.4(8) . . . . ?
C28 C29 C30 C34 -179.7(5) . . . . ?
C29 C30 C34 C35 96.2(6) . . . . ?
C29 C30 C34 C36 -29.4(7) . . . . ?
C30 C25 C26 C27 -0.3(7) . . . . ?
C30 C25 C26 C31 176.9(4) . . . . ?
C31 C26 C27 C28 -176.5(5) . . . . ?
C37 N8 C22 Au1 -5.3(7) . . . . ?
C37 N8 C22 N7 174.0(4) . . . . ?
C37 N8 C23 C24 173.2(4) . . . . ?
C37 C38 C39 C40 -0.1(7) . . . . ?
C37 C38 C46 C47 86.9(6) . . . . ?
C37 C38 C46 C48 -150.6(5) . . . . ?
C37 C42 C43 C44 -117.8(5) . . . . ?
C37 C42 C43 C45 117.7(6) . . . . ?
C38 C37 C42 C41 1.0(7) . . . . ?
C38 C37 C42 C43 -178.1(5) . . . . ?
C38 C39 C40 C41 2.5(8) . . . . ?
C39 C38 C46 C47 -94.6(6) . . . . ?
C39 C38 C46 C48 27.9(7) . . . . ?
C39 C40 C41 C42 -3.2(8) . . . . ?
C40 C41 C42 C37 1.5(8) . . . . ?
C40 C41 C42 C43 -179.4(5) . . . . ?
C41 C42 C43 C44 63.1(6) . . . . ?
C41 C42 C43 C45 -61.3(7) . . . . ?
C42 C37 C38 C39 -1.6(7) . . . . ?
C42 C37 C38 C46 177.0(5) . . . . ?
C46 C38 C39 C40 -178.7(5) . . . . ?
Au2 N2 C76 N1 149.9(3) . . . . ?
Au2 N2 C76 C77 -35.6(6) . . . . ?
Au2 N2 C84 C83 -153.9(3) . . . . ?
Au2 N2 C84 C85 33.0(5) . . . . ?
N1 C76 C77 C78 147.0(5) . . . . ?
N1 C76 C77 C82 -27.6(6) . . . . ?
N1 C83 C84 N2 -0.1(5) . . . . ?
N1 C83 C84 C85 171.9(5) . . . . ?
N1 C83 C91 C92 23.5(6) . . . . ?
N1 C83 C91 C96 -154.8(4) . . . . ?
N2 C76 C77 C78 -27.1(7) . . . . ?
N2 C76 C77 C82 158.3(4) . . . . ?
N2 C84 C85 C86 56.1(6) . . . . ?
N2 C84 C85 C90 -128.3(5) . . . . ?
N3 C56 C57 C58 -177.9(4) . . . . ?
N3 C56 C57 C61 2.3(6) . . . . ?
N4 C49 C50 N3 -11.8(5) . . . . ?
N4 C64 C65 C66 -177.4(4) . . . . ?
N4 C64 C65 C74 4.6(7) . . . . ?
N4 C64 C69 C68 177.7(4) . . . . ?
N4 C64 C69 C70 -3.0(7) . . . . ?
C49 N4 C51 Au2 -178.1(3) . . . . ?
C49 N4 C51 N3 -4.7(5) . . . . ?
C49 N4 C64 C65 92.7(6) . . . . ?
C49 N4 C64 C69 -84.9(6) . . . . ?
C50 N3 C51 Au2 168.9(3) . . . . ?
C50 N3 C51 N4 -4.0(6) . . . . ?
C50 N3 C56 C55 -94.9(5) . . . . ?
C50 N3 C56 C57 80.3(5) . . . . ?
C51 N3 C50 C49 10.4(6) . . . . ?
C51 N3 C56 C55 85.7(6) . . . . ?
C51 N3 C56 C57 -99.0(6) . . . . ?
C51 N4 C49 C50 10.8(5) . . . . ?
C51 N4 C64 C65 -102.8(5) . . . . ?
C51 N4 C64 C69 79.6(6) . . . . ?
C52 C53 C55 C56 118.1(6) . . . . ?
C52 C53 C55 C60 -62.2(7) . . . . ?
C53 C55 C56 N3 -1.8(7) . . . . ?
C53 C55 C56 C57 -176.8(4) . . . . ?
C53 C55 C60 C59 177.8(5) . . . . ?
C54 C53 C55 C56 -117.9(5) . . . . ?
C54 C53 C55 C60 61.8(6) . . . . ?
C55 C56 C57 C58 -2.7(7) . . . . ?
C55 C56 C57 C61 177.4(5) . . . . ?
C56 N3 C50 C49 -169.0(4) . . . . ?
C56 N3 C51 Au2 -11.7(7) . . . . ?
C56 N3 C51 N4 175.3(4) . . . . ?
C56 C55 C60 C59 -2.5(8) . . . . ?
C56 C57 C58 C59 0.8(8) . . . . ?
C56 C57 C61 C62 116.2(6) . . . . ?
C56 C57 C61 C63 -120.0(5) . . . . ?
C57 C58 C59 C60 0.1(9) . . . . ?
C58 C57 C61 C62 -63.7(7) . . . . ?
C58 C57 C61 C63 60.2(7) . . . . ?
C58 C59 C60 C55 0.7(9) . . . . ?
C60 C55 C56 N3 178.6(4) . . . . ?
C60 C55 C56 C57 3.5(7) . . . . ?
C61 C57 C58 C59 -179.3(5) . . . . ?
C64 N4 C49 C50 177.0(4) . . . . ?
C64 N4 C51 Au2 16.1(6) . . . . ?
C64 N4 C51 N3 -170.5(4) . . . . ?
C64 C65 C66 C67 0.0(7) . . . . ?
C64 C65 C74 C73 104.2(6) . . . . ?
C64 C65 C74 C75 -131.0(5) . . . . ?
C64 C69 C70 C71 123.0(6) . . . . ?
C64 C69 C70 C72 -113.9(6) . . . . ?
C65 C64 C69 C68 0.2(7) . . . . ?
C65 C64 C69 C70 179.5(5) . . . . ?
C65 C66 C67 C68 -0.4(8) . . . . ?
C66 C65 C74 C73 -73.7(6) . . . . ?
C66 C65 C74 C75 51.1(6) . . . . ?
C66 C67 C68 C69 0.7(9) . . . . ?
C67 C68 C69 C64 -0.6(8) . . . . ?
C67 C68 C69 C70 -179.9(5) . . . . ?
C68 C69 C70 C71 -57.8(7) . . . . ?
C68 C69 C70 C72 65.3(7) . . . . ?
C69 C64 C65 C66 0.1(7) . . . . ?
C69 C64 C65 C74 -177.9(5) . . . . ?
C74 C65 C66 C67 178.0(5) . . . . ?
C76 N1 C83 C84 -0.3(5) . . . . ?
C76 N1 C83 C91 175.1(4) . . . . ?
C76 N2 C84 C83 0.3(5) . . . . ?
C76 N2 C84 C85 -172.8(4) . . . . ?
C76 C77 C78 C79 -174.2(4) . . . . ?
C76 C77 C82 C81 175.7(4) . . . . ?
C77 C78 C79 C80 -1.2(7) . . . . ?
C78 C77 C82 C81 0.9(7) . . . . ?
C78 C79 C80 C81 0.6(8) . . . . ?
C79 C80 C81 C82 0.8(8) . . . . ?
C80 C81 C82 C77 -1.6(8) . . . . ?
C82 C77 C78 C79 0.5(7) . . . . ?
C83 N1 C76 N2 0.5(5) . . . . ?
C83 N1 C76 C77 -174.4(4) . . . . ?
C83 C84 C85 C86 -115.1(6) . . . . ?
C83 C84 C85 C90 60.5(7) . . . . ?
C83 C91 C92 C93 -178.4(4) . . . . ?
C83 C91 C96 C95 178.5(5) . . . . ?
C84 N2 C76 N1 -0.5(5) . . . . ?
C84 N2 C76 C77 174.0(4) . . . . ?
C84 C83 C91 C92 -162.3(5) . . . . ?
C84 C83 C91 C96 19.3(7) . . . . ?
C84 C85 C86 C87 173.2(5) . . . . ?
C84 C85 C90 C89 -173.2(5) . . . . ?
C85 C86 C87 C88 -0.2(9) . . . . ?
C86 C85 C90 C89 2.4(8) . . . . ?
C86 C87 C88 C89 2.9(10) . . . . ?
C87 C88 C89 C90 -3.0(10) . . . . ?
C88 C89 C90 C85 0.3(9) . . . . ?
C90 C85 C86 C87 -2.5(7) . . . . ?
C91 C83 C84 N2 -174.7(4) . . . . ?
C91 C83 C84 C85 -2.7(8) . . . . ?
C91 C92 C93 C94 -0.1(8) . . . . ?
C92 C91 C96 C95 0.2(7) . . . . ?
C92 C93 C94 C95 0.0(8) . . . . ?
C93 C94 C95 C96 0.1(9) . . . . ?
C94 C95 C96 C91 -0.2(8) . . . . ?
C96 C91 C92 C93 0.0(7) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a Litholoop'
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.821
_oxdiff_exptl_absorpt_empirical_full_min 0.724
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.709(5)
2 0.291(5)

