# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_tr292_2_thf_pent_mo
_database_code_depnum_ccdc_archive 'CCDC 2465569'
loop_
_audit_author_name
_audit_author_address
'Tommaso Ruggiero'
;Ghent University
Belgium
;
_audit_update_record             
;
2025-06-19 deposited with the CCDC.	2025-10-17 downloaded from the CCDC.
;
_audit_creation_date             2025-06-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H82 Au2 N6, 2(C4 H8 O)'
_chemical_formula_sum            'C80 H98 Au2 N6 O2'
_chemical_formula_weight         1569.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H98 Au2 N6 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   13.2000(2)
_cell_length_b                   15.0050(2)
_cell_length_c                   18.9581(3)
_cell_angle_alpha                87.0040(10)
_cell_angle_beta                 75.633(2)
_cell_angle_gamma                82.2730(10)
_cell_volume                     3603.80(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31229
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2680
_cell_measurement_theta_min      2.9510
_shelx_estimated_absorpt_T_max   0.596
_shelx_estimated_absorpt_T_min   0.344
_exptl_absorpt_coefficient_mu    4.116
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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            'dull yellowish colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -15 -14 0.0869
-5 15 14 0.0869
15 10 -7 0.1431
16 -1 18 0.0811
-16 1 -18 0.0811
2 20 9 0.0705
-2 -20 -9 0.0705
2 -7 25 0.0623
-2 -10 22 0.0779

_exptl_crystal_preparation       synthesis
_exptl_crystal_recrystallization_method synthesis
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
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
5.3830 -14.7675 -14.0623 0.1239 0.5217 0.8441
-5.3830 14.7675 14.0623 -0.1239 -0.5217 -0.8441
14.8433 10.0750 -6.8043 0.2208 0.9219 -0.3182
16.3368 -0.6112 17.5353 -0.7848 0.6013 -0.1501
-16.3368 0.6112 -17.5353 0.7848 -0.6013 0.1501
2.4463 20.0929 9.4491 0.0261 -0.0186 -0.9995
-2.4463 -20.0929 -9.4491 -0.0261 0.0186 0.9995
2.1940 -7.2845 24.5190 -0.9584 -0.2848 0.0176
-1.9922 -9.5944 22.1043 -0.8698 -0.4735 0.1387

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            101514
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.774
_diffrn_reflns_theta_min         2.462
_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 0.900
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  32.00   1.00   70.00    --    7.68 -38.00 -90.00   99
  2  ω    -17.00  82.00   1.00   70.00    --    7.68  38.00  90.00   99
  3  ω    -16.00  47.00   1.00   70.00    --    7.68 -98.00 153.00   63
  4  ω    -17.00  82.00   1.00   70.00    --    7.68  38.00  60.00   99
  5  ω    -42.00  24.00   1.00   70.00    --   -8.85 -77.00 150.00   66
  6  ω    -67.00  32.00   1.00   70.00    --    7.68 -38.00 -30.00   99
  7  ω    -15.00  48.00   1.00   70.00    --    7.68 -99.00  30.00   63
  8  ω    -17.00  82.00   1.00   70.00    --    7.68  38.00 -30.00   99
  9  ω    -25.00  21.00   1.00   70.00    --    7.68  77.00-180.00   46
 10  ω    -41.00  21.00   1.00   70.00    --   -8.85  77.00-150.00   62
 11  ω    -41.00  21.00   1.00   70.00    --   -8.85  77.00 150.00   62
 12  ω    -41.00  21.00   1.00   70.00    --   -8.85  77.00 -90.00   62
 13  ω    -41.00  21.00   1.00   70.00    --   -8.85  77.00  30.00   62
 14  ω    -41.00 -16.00   1.00   70.00    --   -8.85  77.00  60.00   25
;
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12652
_reflns_number_total             16897
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.977
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         16897
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.129
_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)+(0.0279P)²+3.5449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0832
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-C39A = C38-C39B
 1.5 with sigma of 0.01
 C40-C39A = C40-C39B
 1.5 with sigma of 0.01
 O2-C38
 2.34 with sigma of 0.02
 C37-C39A = C37-C39B
 2.35 with sigma of 0.02
 C38-C40
 2.35 with sigma of 0.02
 C39A-O2 = C39B-O2
 2.34 with sigma of 0.02
 C40-C37
 2.33 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C39A) = Uanis(C39B)
4. Rigid body (RIGU) restrains
 O2, C37, C38, C40, C39A, C39B
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
5. Others
 Sof(H38C)=Sof(H38D)=Sof(H40C)=Sof(H40D)=Sof(C39B)=Sof(H39C)=Sof(H39D)=1-FVAR(1)
 Sof(H38A)=Sof(H38B)=Sof(H40A)=Sof(H40B)=Sof(C39A)=Sof(H39A)=Sof(H39B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C50(H50), C53(H53), C62(H62), C65(H65)
6.b Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C37(H37A,
 H37B), C38(H38A,H38B), C38(H38C,H38D), C40(H40A,H40B), C40(H40C,H40D),
 C39A(H39A,H39B), C39B(H39C,H39D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C29(H29), C32(H32), C33(H33), C34(H34), C35(H35), C42(H42), C43(H43), C46(H46),
  C47(H47), C48(H48), C58(H58), C59(H59), C60(H60), C68(H68), C71(H71),
 C74(H74), C75(H75), C76(H76)
6.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), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C)
;
_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 0.83082(2) 0.13549(2) 0.19772(2) 0.02426(5) Uani 1 1 d . . . . .
N1 N 0.6544(3) 0.2851(2) 0.2577(2) 0.0272(8) Uani 1 1 d . . . . .
N2 N 0.8079(3) 0.3155(2) 0.26016(19) 0.0257(8) Uani 1 1 d . . . . .
N3 N 0.9155(3) 0.0255(2) 0.14751(19) 0.0261(8) Uani 1 1 d . . . . .
C1 C 0.7578(4) 0.2508(3) 0.2413(2) 0.0246(10) Uani 1 1 d . . . . .
C2 C 0.7367(4) 0.3895(3) 0.2879(2) 0.0287(10) Uani 1 1 d . . . . .
H2 H 0.752745 0.443344 0.304541 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6411(4) 0.3705(3) 0.2866(2) 0.0302(11) Uani 1 1 d . . . . .
H3 H 0.576289 0.408125 0.302437 0.036 Uiso 1 1 calc R U . . .
C4 C 0.9193(4) 0.3042(3) 0.2569(2) 0.0281(10) Uani 1 1 d . . . . .
C5 C 0.9855(4) 0.3483(3) 0.2008(3) 0.0324(11) Uani 1 1 d . . . . .
C6 C 1.0929(4) 0.3353(3) 0.1989(3) 0.0406(13) Uani 1 1 d . . . . .
H6 H 1.140451 0.364098 0.161575 0.049 Uiso 1 1 calc R U . . .
C7 C 1.1318(4) 0.2810(4) 0.2505(3) 0.0473(14) Uani 1 1 d . . . . .
H7 H 1.205079 0.273457 0.248405 0.057 Uiso 1 1 calc R U . . .
C8 C 1.0630(4) 0.2380(3) 0.3050(3) 0.0424(13) Uani 1 1 d . . . . .
H8 H 1.090194 0.200510 0.339756 0.051 Uiso 1 1 calc R U . . .
C9 C 0.9547(4) 0.2486(3) 0.3099(3) 0.0308(11) Uani 1 1 d . . . . .
C10 C 0.8797(4) 0.2034(3) 0.3707(3) 0.0353(12) Uani 1 1 d . . . . .
H10 H 0.821939 0.186638 0.350370 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8297(5) 0.2699(4) 0.4314(3) 0.0545(16) Uani 1 1 d . . . . .
H11A H 0.884285 0.286190 0.453372 0.082 Uiso 1 1 calc R U . . .
H11B H 0.776774 0.242232 0.468546 0.082 Uiso 1 1 calc R U . . .
H11C H 0.795907 0.324034 0.411169 0.082 Uiso 1 1 calc R U . . .
C12 C 0.9309(5) 0.1181(3) 0.4008(3) 0.0517(15) Uani 1 1 d . . . . .
H12A H 0.966925 0.077886 0.360598 0.078 Uiso 1 1 calc R U . . .
H12B H 0.876655 0.087874 0.434746 0.078 Uiso 1 1 calc R U . . .
H12C H 0.982097 0.133314 0.426318 0.078 Uiso 1 1 calc R U . . .
C13 C 0.9444(4) 0.4045(3) 0.1429(3) 0.0363(12) Uani 1 1 d . . . . .
H13 H 0.869961 0.429954 0.165179 0.044 Uiso 1 1 calc R U . . .
C14 C 0.9429(5) 0.3443(4) 0.0804(3) 0.0549(16) Uani 1 1 d . . . . .
H14A H 1.014996 0.317906 0.057726 0.082 Uiso 1 1 calc R U . . .
H14B H 0.913256 0.380411 0.043955 0.082 Uiso 1 1 calc R U . . .
H14C H 0.899549 0.296237 0.099398 0.082 Uiso 1 1 calc R U . . .
C15 C 1.0062(4) 0.4827(3) 0.1147(3) 0.0455(13) Uani 1 1 d . . . . .
H15A H 1.006811 0.519780 0.155635 0.068 Uiso 1 1 calc R U . . .
H15B H 0.972938 0.519275 0.080259 0.068 Uiso 1 1 calc R U . . .
H15C H 1.078707 0.459617 0.090097 0.068 Uiso 1 1 calc R U . . .
C16 C 0.5683(4) 0.2340(3) 0.2596(3) 0.0283(10) Uani 1 1 d . . . . .
C17 C 0.5312(4) 0.2277(3) 0.1968(3) 0.0316(11) Uani 1 1 d . . . . .
C18 C 0.4452(4) 0.1799(3) 0.2040(3) 0.0388(12) Uani 1 1 d . . . . .
H18 H 0.418272 0.173372 0.162727 0.047 Uiso 1 1 calc R U . . .
C19 C 0.3987(4) 0.1422(3) 0.2701(3) 0.0428(13) Uani 1 1 d . . . . .
H19 H 0.338987 0.111522 0.274138 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4378(4) 0.1484(3) 0.3297(3) 0.0430(13) Uani 1 1 d . . . . .
H20 H 0.404641 0.121551 0.374514 0.052 Uiso 1 1 calc R U . . .
C21 C 0.5252(4) 0.1930(3) 0.3268(3) 0.0347(12) Uani 1 1 d . . . . .
C22 C 0.5692(4) 0.1972(3) 0.3925(3) 0.0396(13) Uani 1 1 d . . . . .
H22 H 0.633534 0.228684 0.376918 0.048 Uiso 1 1 calc R U . . .
C23 C 0.6039(6) 0.1030(4) 0.4189(4) 0.072(2) Uani 1 1 d . . . . .
H23A H 0.638311 0.107258 0.458574 0.108 Uiso 1 1 calc R U . . .
H23B H 0.653509 0.070107 0.378529 0.108 Uiso 1 1 calc R U . . .
H23C H 0.542137 0.070905 0.436393 0.108 Uiso 1 1 calc R U . . .
C24 C 0.4935(5) 0.2505(5) 0.4543(3) 0.069(2) Uani 1 1 d . . . . .
H24A H 0.427865 0.223184 0.469262 0.103 Uiso 1 1 calc R U . . .
H24B H 0.478103 0.312705 0.437678 0.103 Uiso 1 1 calc R U . . .
H24C H 0.525631 0.250091 0.495674 0.103 Uiso 1 1 calc R U . . .
C25 C 0.5825(4) 0.2677(3) 0.1237(3) 0.0328(11) Uani 1 1 d . . . . .
H25 H 0.631998 0.309090 0.131505 0.039 Uiso 1 1 calc R U . . .
C26 C 0.6459(4) 0.1934(3) 0.0722(3) 0.0424(13) Uani 1 1 d . . . . .
H26A H 0.699590 0.159730 0.094198 0.064 Uiso 1 1 calc R U . . .
H26B H 0.680138 0.220515 0.025735 0.064 Uiso 1 1 calc R U . . .
H26C H 0.598321 0.152477 0.063734 0.064 Uiso 1 1 calc R U . . .
C27 C 0.5014(5) 0.3214(3) 0.0873(3) 0.0462(14) Uani 1 1 d . . . . .
H27A H 0.457568 0.280408 0.073997 0.069 Uiso 1 1 calc R U . . .
H27B H 0.538091 0.352116 0.043322 0.069 Uiso 1 1 calc R U . . .
H27C H 0.456643 0.366052 0.121148 0.069 Uiso 1 1 calc R U . . .
C28 C 0.9820(3) 0.0640(3) -0.0528(2) 0.0249(10) Uani 1 1 d . . . . .
C29 C 0.9352(3) 0.0840(3) 0.0198(2) 0.0248(10) Uani 1 1 d . . . . .
H29 H 0.892373 0.139629 0.032885 0.030 Uiso 1 1 calc R U . . .
C30 C 0.9531(3) 0.0203(3) 0.0722(2) 0.0262(10) Uani 1 1 d . . . . .
C31 C 0.9551(4) -0.0532(3) 0.1765(2) 0.0259(10) Uani 1 1 d . . . . .
C32 C 0.9376(4) -0.0823(3) 0.2491(2) 0.0298(11) Uani 1 1 d . . . . .
H32 H 0.896502 -0.043805 0.286700 0.036 Uiso 1 1 calc R U . . .
C33 C 0.9805(4) -0.1675(3) 0.2657(3) 0.0338(11) Uani 1 1 d . . . . .
H33 H 0.966543 -0.187833 0.315084 0.041 Uiso 1 1 calc R U . . .
C34 C 1.0438(4) -0.2244(3) 0.2118(3) 0.0333(11) Uani 1 1 d . . . . .
H34 H 1.073439 -0.282282 0.224745 0.040 Uiso 1 1 calc R U . . .
C35 C 1.0635(4) -0.1962(3) 0.1389(3) 0.0294(10) Uani 1 1 d . . . . .
H35 H 1.106959 -0.234410 0.101957 0.035 Uiso 1 1 calc R U . . .
C36 C 1.0187(3) -0.1115(3) 0.1208(2) 0.0259(10) Uani 1 1 d . . . . .
Au2 Au 0.52432(2) 0.65952(2) 0.29955(2) 0.02180(5) Uani 1 1 d . . . . .
N4 N 0.3601(3) 0.7370(2) 0.22106(18) 0.0217(8) Uani 1 1 d . . . . .
N5 N 0.5157(3) 0.7469(2) 0.15526(18) 0.0222(8) Uani 1 1 d . . . . .
N6 N 0.5884(3) 0.5966(2) 0.37695(18) 0.0240(8) Uani 1 1 d . . . . .
C41 C 0.4622(3) 0.7183(3) 0.2215(2) 0.0229(9) Uani 1 1 d . . . . .
C42 C 0.4466(4) 0.7835(3) 0.1143(2) 0.0262(10) Uani 1 1 d . . . . .
H42 H 0.464781 0.808360 0.066391 0.031 Uiso 1 1 calc R U . . .
C43 C 0.3486(4) 0.7772(3) 0.1553(2) 0.0287(10) Uani 1 1 d . . . . .
H43 H 0.284280 0.796409 0.141946 0.034 Uiso 1 1 calc R U . . .
C44 C 0.2752(4) 0.7170(3) 0.2819(2) 0.0264(10) Uani 1 1 d . . . . .
C45 C 0.2253(4) 0.7866(3) 0.3292(2) 0.0269(10) Uani 1 1 d . . . . .
C46 C 0.1425(4) 0.7657(3) 0.3868(2) 0.0299(11) Uani 1 1 d . . . . .
H46 H 0.106128 0.811074 0.420225 0.036 Uiso 1 1 calc R U . . .
C47 C 0.1128(4) 0.6809(3) 0.3961(2) 0.0302(11) Uani 1 1 d . . . . .
H47 H 0.054909 0.668854 0.434891 0.036 Uiso 1 1 calc R U . . .
C48 C 0.1662(4) 0.6127(3) 0.3496(3) 0.0307(11) Uani 1 1 d . . . . .
H48 H 0.145888 0.553966 0.357726 0.037 Uiso 1 1 calc R U . . .
C49 C 0.2494(4) 0.6291(3) 0.2911(2) 0.0268(10) Uani 1 1 d . . . . .
C50 C 0.3055(4) 0.5540(3) 0.2399(3) 0.0325(11) Uani 1 1 d . . . . .
H50 H 0.370794 0.575394 0.208377 0.039 Uiso 1 1 calc R U . . .
C51 C 0.3390(5) 0.4697(3) 0.2807(3) 0.0507(15) Uani 1 1 d . . . . .
H51A H 0.380366 0.484958 0.313720 0.076 Uiso 1 1 calc R U . . .
H51B H 0.382003 0.425347 0.245777 0.076 Uiso 1 1 calc R U . . .
H51C H 0.276291 0.444293 0.308926 0.076 Uiso 1 1 calc R U . . .
C52 C 0.2377(5) 0.5336(4) 0.1906(3) 0.0545(16) Uani 1 1 d . . . . .
H52A H 0.168843 0.520846 0.220231 0.082 Uiso 1 1 calc R U . . .
H52B H 0.272219 0.481099 0.161270 0.082 Uiso 1 1 calc R U . . .
H52C H 0.228065 0.585561 0.158327 0.082 Uiso 1 1 calc R U . . .
C53 C 0.2610(4) 0.8796(3) 0.3215(3) 0.0331(11) Uani 1 1 d . . . . .
H53 H 0.304214 0.886268 0.270565 0.040 Uiso 1 1 calc R U . . .
C54 C 0.3333(4) 0.8861(3) 0.3734(3) 0.0426(13) Uani 1 1 d . . . . .
H54A H 0.292771 0.881006 0.423941 0.064 Uiso 1 1 calc R U . . .
H54B H 0.361070 0.944184 0.365572 0.064 Uiso 1 1 calc R U . . .
H54C H 0.391973 0.837338 0.363472 0.064 Uiso 1 1 calc R U . . .
C55 C 0.1708(4) 0.9553(3) 0.3337(3) 0.0470(14) Uani 1 1 d . . . . .
H55A H 0.126888 0.950140 0.299681 0.070 Uiso 1 1 calc R U . . .
H55B H 0.198924 1.013214 0.325507 0.070 Uiso 1 1 calc R U . . .
H55C H 0.128054 0.951711 0.383815 0.070 Uiso 1 1 calc R U . . .
C56 C 0.6292(3) 0.7390(3) 0.1337(2) 0.0234(9) Uani 1 1 d . . . . .
C57 C 0.6792(4) 0.8052(3) 0.1562(2) 0.0300(11) Uani 1 1 d . . . . .
C58 C 0.7885(4) 0.7943(3) 0.1371(3) 0.0398(12) Uani 1 1 d . . . . .
H58 H 0.825260 0.837672 0.151451 0.048 Uiso 1 1 calc R U . . .
C59 C 0.8447(4) 0.7211(3) 0.0976(3) 0.0419(13) Uani 1 1 d . . . . .
H59 H 0.919509 0.714815 0.085099 0.050 Uiso 1 1 calc R U . . .
C60 C 0.7937(4) 0.6575(3) 0.0761(3) 0.0363(12) Uani 1 1 d . . . . .
H60 H 0.833931 0.608073 0.048475 0.044 Uiso 1 1 calc R U . . .
C61 C 0.6838(4) 0.6640(3) 0.0941(2) 0.0279(10) Uani 1 1 d . . . . .
C62 C 0.6281(4) 0.5896(3) 0.0755(3) 0.0336(11) Uani 1 1 d . . . . .
H62 H 0.553867 0.615463 0.076460 0.040 Uiso 1 1 calc R U . . .
C63 C 0.6780(4) 0.5509(3) 0.0004(3) 0.0415(13) Uani 1 1 d . . . . .
H63A H 0.683348 0.599685 -0.036249 0.062 Uiso 1 1 calc R U . . .
H63B H 0.634124 0.508130 -0.010416 0.062 Uiso 1 1 calc R U . . .
H63C H 0.748492 0.519853 -0.000498 0.062 Uiso 1 1 calc R U . . .
C64 C 0.6243(5) 0.5141(3) 0.1339(3) 0.0483(14) Uani 1 1 d . . . . .
H64A H 0.695670 0.483473 0.130667 0.072 Uiso 1 1 calc R U . . .
H64B H 0.579105 0.470823 0.125896 0.072 Uiso 1 1 calc R U . . .
H64C H 0.595754 0.539982 0.182267 0.072 Uiso 1 1 calc R U . . .
C65 C 0.6183(4) 0.8862(3) 0.1985(3) 0.0392(12) Uani 1 1 d . . . . .
H65 H 0.541469 0.880956 0.207368 0.047 Uiso 1 1 calc R U . . .
C66 C 0.6400(5) 0.9722(4) 0.1536(4) 0.0590(17) Uani 1 1 d . . . . .
H66A H 0.714787 0.979446 0.145160 0.089 Uiso 1 1 calc R U . . .
H66B H 0.596956 1.024017 0.180146 0.089 Uiso 1 1 calc R U . . .
H66C H 0.622163 0.968278 0.106796 0.089 Uiso 1 1 calc R U . . .
C67 C 0.6446(5) 0.8893(4) 0.2729(3) 0.0553(16) Uani 1 1 d . . . . .
H67A H 0.629745 0.833456 0.300376 0.083 Uiso 1 1 calc R U . . .
H67B H 0.601472 0.940565 0.300172 0.083 Uiso 1 1 calc R U . . .
H67C H 0.719411 0.895931 0.265581 0.083 Uiso 1 1 calc R U . . .
C68 C 0.7785(4) 0.6123(3) 0.3261(2) 0.0295(11) Uani 1 1 d . . . . .
H68 H 0.767804 0.649062 0.285604 0.035 Uiso 1 1 calc R U . . .
C69 C 0.6928(4) 0.5833(3) 0.3774(2) 0.0228(9) Uani 1 1 d . . . . .
C70 C 0.5344(3) 0.5504(3) 0.4373(2) 0.0221(9) Uani 1 1 d . . . . .
C71 C 0.4280(4) 0.5434(3) 0.4595(2) 0.0238(10) Uani 1 1 d . . . . .
H71 H 0.380269 0.572353 0.432781 0.029 Uiso 1 1 calc R U . . .
C72 C 0.3925(3) 0.4923(3) 0.5225(2) 0.0215(9) Uani 1 1 d . . . . .
C73 C 0.2916(4) 0.4703(3) 0.5613(2) 0.0232(9) Uani 1 1 d . . . . .
C74 C 0.1886(4) 0.4942(3) 0.5524(3) 0.0299(11) Uani 1 1 d . . . . .
H74 H 0.176888 0.529328 0.511308 0.036 Uiso 1 1 calc R U . . .
C75 C 0.1048(4) 0.4659(3) 0.6042(3) 0.0357(12) Uani 1 1 d . . . . .
H75 H 0.035100 0.482194 0.598616 0.043 Uiso 1 1 calc R U . . .
C76 C 0.1210(4) 0.4137(3) 0.6646(3) 0.0337(11) Uani 1 1 d . . . . .
H76 H 0.062035 0.395824 0.699872 0.040 Uiso 1 1 calc R U . . .
O1 O 0.1807(4) 0.1558(3) 0.4407(3) 0.0847(16) Uani 1 1 d . . . . .
C77 C 0.1869(6) 0.2434(4) 0.4622(4) 0.0627(18) Uani 1 1 d . . . . .
H77A H 0.121677 0.283505 0.460104 0.075 Uiso 1 1 calc R U . . .
H77B H 0.247402 0.268436 0.429075 0.075 Uiso 1 1 calc R U . . .
C78 C 0.2003(5) 0.2372(4) 0.5366(3) 0.0601(17) Uani 1 1 d . . . . .
H78A H 0.133612 0.258854 0.571776 0.072 Uiso 1 1 calc R U . . .
H78B H 0.255801 0.273057 0.541544 0.072 Uiso 1 1 calc R U . . .
C79 C 0.2330(5) 0.1356(4) 0.5490(3) 0.0589(17) Uani 1 1 d . . . . .
H79A H 0.309942 0.118578 0.530848 0.071 Uiso 1 1 calc R U . . .
H79B H 0.210947 0.117520 0.600979 0.071 Uiso 1 1 calc R U . . .
C80 C 0.1725(6) 0.0973(4) 0.5042(4) 0.0618(18) Uani 1 1 d . . . . .
H80A H 0.203201 0.034917 0.490324 0.074 Uiso 1 1 calc R U . . .
H80B H 0.097893 0.097134 0.531104 0.074 Uiso 1 1 calc R U . . .
O2 O 0.3769(3) 0.1165(3) 0.0462(2) 0.0592(11) Uani 1 1 d D . . . .
C37 C 0.2758(4) 0.1658(4) 0.0549(3) 0.0504(14) Uani 1 1 d D . . . .
H37A H 0.267533 0.192525 0.007526 0.060 Uiso 1 1 calc R U . . .
H37B H 0.267280 0.215241 0.089333 0.060 Uiso 1 1 calc R U . . .
C38 C 0.3631(5) 0.0224(4) 0.0764(4) 0.080(2) Uani 1 1 d D . . . .
H38A H 0.413135 -0.022668 0.044645 0.096 Uiso 0.429(16) 1 calc R U P A 1
H38B H 0.375288 0.015758 0.125931 0.096 Uiso 0.429(16) 1 calc R U P A 1
H38C H 0.413312 0.001942 0.106679 0.096 Uiso 0.571(16) 1 calc R U P A 2
H38D H 0.373356 -0.020720 0.036642 0.096 Uiso 0.571(16) 1 calc R U P A 2
C40 C 0.1883(5) 0.1004(4) 0.0855(5) 0.089(2) Uani 1 1 d D . . . .
H40A H 0.151497 0.112910 0.136864 0.106 Uiso 0.429(16) 1 calc R U P A 1
H40B H 0.135831 0.104843 0.055669 0.106 Uiso 0.429(16) 1 calc R U P A 1
H40C H 0.126072 0.130903 0.120250 0.106 Uiso 0.571(16) 1 calc R U P A 2
H40D H 0.165470 0.074599 0.045786 0.106 Uiso 0.571(16) 1 calc R U P A 2
C39A C 0.2549(8) 0.0106(6) 0.0781(14) 0.086(4) Uani 0.429(16) 1 d D . P A 1
H39A H 0.227133 -0.029240 0.119738 0.103 Uiso 0.429(16) 1 calc R U P A 1
H39B H 0.252495 -0.017989 0.032731 0.103 Uiso 0.429(16) 1 calc R U P A 1
C39B C 0.2501(7) 0.0318(9) 0.1220(8) 0.086(4) Uani 0.571(16) 1 d D . P A 2
H39C H 0.221512 -0.026363 0.125605 0.103 Uiso 0.571(16) 1 calc R U P A 2
H39D H 0.247106 0.050938 0.171756 0.103 Uiso 0.571(16) 1 calc R U P A 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 2.005(3) . ?
Au1 C1 1.977(4) . ?
N1 C1 1.358(6) . ?
N1 C3 1.392(5) . ?
N1 C16 1.446(6) . ?
N2 C1 1.354(5) . ?
N2 C2 1.389(5) . ?
N2 C4 1.444(6) . ?
N3 C30 1.393(6) . ?
N3 C31 1.370(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.336(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(7) . ?
C4 C9 1.402(6) . ?
C5 C6 1.396(7) . ?
C5 C13 1.512(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(7) . ?
C9 C10 1.518(7) . ?
C10 H10 1.0000 . ?
C10 C11 1.523(7) . ?
C10 C12 1.517(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(7) . ?
C13 C15 1.518(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 1.407(6) . ?
C16 C21 1.405(7) . ?
C17 C18 1.398(7) . ?
C17 C25 1.515(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.366(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(7) . ?
C21 C22 1.507(7) . ?
C22 H22 1.0000 . ?
C22 C23 1.525(7) . ?
C22 C24 1.521(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 1.535(7) . ?
C25 C27 1.534(6) . ?
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 1.391(6) . ?
C28 C30 1.439(6) 2_755 ?
C28 C36 1.442(6) 2_755 ?
C29 H29 0.9500 . ?
C29 C30 1.383(6) . ?
C31 C32 1.394(6) . ?
C31 C36 1.429(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(6) . ?
Au2 N6 2.004(3) . ?
Au2 C41 1.978(4) . ?
N4 C41 1.340(5) . ?
N4 C43 1.389(5) . ?
N4 C44 1.446(6) . ?
N5 C41 1.358(5) . ?
N5 C42 1.381(5) . ?
N5 C56 1.442(6) . ?
N6 C69 1.368(6) . ?
N6 C70 1.393(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.347(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.395(6) . ?
C44 C49 1.396(6) . ?
C45 C46 1.396(6) . ?
C45 C53 1.521(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.371(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.392(6) . ?
C49 C50 1.514(6) . ?
C50 H50 1.0000 . ?
C50 C51 1.522(7) . ?
C50 C52 1.513(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 1.0000 . ?
C53 C54 1.545(7) . ?
C53 C55 1.514(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.401(6) . ?
C56 C61 1.398(6) . ?
C57 C58 1.387(7) . ?
C57 C65 1.512(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.381(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.370(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.397(7) . ?
C61 C62 1.517(6) . ?
C62 H62 1.0000 . ?
C62 C63 1.522(6) . ?
C62 C64 1.539(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 1.0000 . ?
C65 C66 1.528(8) . ?
C65 C67 1.538(8) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 0.9500 . ?
C68 C69 1.399(6) . ?
C68 C76 1.384(7) 2_666 ?
C69 C73 1.420(6) 2_666 ?
C70 C71 1.380(6) . ?
C70 C72 1.439(6) 2_666 ?
C71 H71 0.9500 . ?
C71 C72 1.399(6) . ?
C72 C73 1.426(6) . ?
C73 C74 1.407(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.383(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.398(7) . ?
C76 H76 0.9500 . ?
O1 C77 1.415(7) . ?
O1 C80 1.443(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.461(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.550(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.485(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
O2 C37 1.411(6) . ?
O2 C38 1.513(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C40 1.596(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 C39A 1.455(9) . ?
C38 C39B 1.519(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 C39A 1.500(9) . ?
C40 C39B 1.478(8) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 N3 174.42(17) . . ?
C1 N1 C3 110.4(4) . . ?
C1 N1 C16 124.7(4) . . ?
C3 N1 C16 123.7(4) . . ?
C1 N2 C2 110.9(4) . . ?
C1 N2 C4 123.4(3) . . ?
C2 N2 C4 125.5(4) . . ?
C30 N3 Au1 123.3(3) . . ?
C31 N3 Au1 129.8(3) . . ?
C31 N3 C30 106.7(3) . . ?
N1 C1 Au1 131.4(3) . . ?
N2 C1 Au1 123.8(3) . . ?
N2 C1 N1 104.8(4) . . ?
N2 C2 H2 126.6 . . ?
C3 C2 N2 106.7(4) . . ?
C3 C2 H2 126.6 . . ?
N1 C3 H3 126.4 . . ?
C2 C3 N1 107.2(4) . . ?
C2 C3 H3 126.4 . . ?
C5 C4 N2 118.3(4) . . ?
C5 C4 C9 123.9(4) . . ?
C9 C4 N2 117.8(4) . . ?
C4 C5 C13 122.1(4) . . ?
C6 C5 C4 116.7(4) . . ?
C6 C5 C13 121.2(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.5(5) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.7(5) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.4(5) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C10 122.1(4) . . ?
C8 C9 C4 116.7(5) . . ?
C8 C9 C10 121.2(4) . . ?
C9 C10 H10 107.6 . . ?
C9 C10 C11 109.6(4) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 C9 113.6(4) . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 110.6(4) . . ?
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 107.7 . . ?
C5 C13 C14 109.6(4) . . ?
C5 C13 C15 113.0(4) . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C15 C13 C14 110.9(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 N1 120.3(4) . . ?
C21 C16 N1 116.3(4) . . ?
C21 C16 C17 123.3(4) . . ?
C16 C17 C25 122.7(4) . . ?
C18 C17 C16 116.8(5) . . ?
C18 C17 C25 120.5(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.0(5) . . ?
C21 C20 H20 119.0 . . ?
C16 C21 C22 122.4(5) . . ?
C20 C21 C16 116.2(5) . . ?
C20 C21 C22 121.4(5) . . ?
C21 C22 H22 107.3 . . ?
C21 C22 C23 110.8(4) . . ?
C21 C22 C24 113.1(5) . . ?
C23 C22 H22 107.3 . . ?
C24 C22 H22 107.3 . . ?
C24 C22 C23 110.8(5) . . ?
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 108.5 . . ?
C17 C25 C26 110.6(4) . . ?
C17 C25 C27 112.1(4) . . ?
C26 C25 H25 108.5 . . ?
C27 C25 H25 108.5 . . ?
C27 C25 C26 108.6(4) . . ?
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 . . ?
C29 C28 C30 120.7(4) . 2_755 ?
C29 C28 C36 133.8(4) . 2_755 ?
C30 C28 C36 105.5(4) 2_755 2_755 ?
C28 C29 H29 121.1 . . ?
C30 C29 C28 117.8(4) . . ?
C30 C29 H29 121.1 . . ?
N3 C30 C28 110.5(4) . 2_755 ?
C29 C30 N3 128.1(4) . . ?
C29 C30 C28 121.4(4) . 2_755 ?
N3 C31 C32 129.1(4) . . ?
N3 C31 C36 111.4(4) . . ?
C32 C31 C36 119.5(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.6(4) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.3(4) . . ?
C36 C35 H35 120.4 . . ?
C31 C36 C28 105.9(4) . 2_755 ?
C35 C36 C28 133.7(4) . 2_755 ?
C35 C36 C31 120.3(4) . . ?
C41 Au2 N6 178.29(15) . . ?
C41 N4 C43 111.0(4) . . ?
C41 N4 C44 123.2(3) . . ?
C43 N4 C44 125.8(4) . . ?
C41 N5 C42 110.6(4) . . ?
C41 N5 C56 122.6(3) . . ?
C42 N5 C56 126.8(4) . . ?
C69 N6 Au2 127.2(3) . . ?
C69 N6 C70 107.3(3) . . ?
C70 N6 Au2 125.3(3) . . ?
N4 C41 Au2 128.4(3) . . ?
N4 C41 N5 105.1(4) . . ?
N5 C41 Au2 126.5(3) . . ?
N5 C42 H42 126.6 . . ?
C43 C42 N5 106.9(4) . . ?
C43 C42 H42 126.6 . . ?
N4 C43 H43 126.7 . . ?
C42 C43 N4 106.5(4) . . ?
C42 C43 H43 126.7 . . ?
C45 C44 N4 117.7(4) . . ?
C45 C44 C49 123.8(4) . . ?
C49 C44 N4 118.5(4) . . ?
C44 C45 C46 116.5(4) . . ?
C44 C45 C53 122.7(4) . . ?
C46 C45 C53 120.8(4) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.3(4) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.7(4) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.8(4) . . ?
C49 C48 H48 119.6 . . ?
C44 C49 C50 123.1(4) . . ?
C48 C49 C44 116.8(4) . . ?
C48 C49 C50 120.1(4) . . ?
C49 C50 H50 107.7 . . ?
C49 C50 C51 112.0(4) . . ?
C51 C50 H50 107.7 . . ?
C52 C50 C49 110.7(4) . . ?
C52 C50 H50 107.7 . . ?
C52 C50 C51 110.9(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C45 C53 H53 107.5 . . ?
C45 C53 C54 109.4(4) . . ?
C54 C53 H53 107.5 . . ?
C55 C53 C45 113.5(4) . . ?
C55 C53 H53 107.5 . . ?
C55 C53 C54 111.2(4) . . ?
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 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 N5 118.2(4) . . ?
C61 C56 N5 118.4(4) . . ?
C61 C56 C57 123.4(4) . . ?
C56 C57 C65 122.4(4) . . ?
C58 C57 C56 117.1(4) . . ?
C58 C57 C65 120.5(4) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 C57 120.9(5) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.8(5) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 119.4 . . ?
C59 C60 C61 121.2(4) . . ?
C61 C60 H60 119.4 . . ?
C56 C61 C62 122.3(4) . . ?
C60 C61 C56 116.6(4) . . ?
C60 C61 C62 121.0(4) . . ?
C61 C62 H62 107.8 . . ?
C61 C62 C63 113.5(4) . . ?
C61 C62 C64 109.7(4) . . ?
C63 C62 H62 107.8 . . ?
C63 C62 C64 109.9(4) . . ?
C64 C62 H62 107.8 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C57 C65 H65 108.0 . . ?
C57 C65 C66 110.0(5) . . ?
C57 C65 C67 111.2(4) . . ?
C66 C65 H65 108.0 . . ?
C66 C65 C67 111.5(4) . . ?
C67 C65 H65 108.0 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 H68 120.6 . . ?
C76 C68 H68 120.6 2_666 . ?
C76 C68 C69 118.8(4) 2_666 . ?
N6 C69 C68 128.6(4) . . ?
N6 C69 C73 110.7(4) . 2_666 ?
C68 C69 C73 120.7(4) . 2_666 ?
N6 C70 C72 109.7(4) . 2_666 ?
C71 C70 N6 128.7(4) . . ?
C71 C70 C72 121.7(4) . 2_666 ?
C70 C71 H71 121.0 . . ?
C70 C71 C72 117.9(4) . . ?
C72 C71 H71 121.0 . . ?
C71 C72 C70 120.4(4) . 2_666 ?
C71 C72 C73 133.9(4) . . ?
C73 C72 C70 105.6(4) . 2_666 ?
C69 C73 C72 106.8(4) 2_666 . ?
C74 C73 C69 119.4(4) . 2_666 ?
C74 C73 C72 133.7(4) . . ?
C73 C74 H74 120.5 . . ?
C75 C74 C73 119.1(4) . . ?
C75 C74 H74 120.5 . . ?
C74 C75 H75 119.5 . . ?
C74 C75 C76 121.1(5) . . ?
C76 C75 H75 119.5 . . ?
C68 C76 C75 120.9(5) 2_666 . ?
C68 C76 H76 119.5 2_666 . ?
C75 C76 H76 119.5 . . ?
C77 O1 C80 107.8(5) . . ?
O1 C77 H77A 110.1 . . ?
O1 C77 H77B 110.1 . . ?
O1 C77 C78 108.0(5) . . ?
H77A C77 H77B 108.4 . . ?
C78 C77 H77A 110.1 . . ?
C78 C77 H77B 110.1 . . ?
C77 C78 H78A 110.9 . . ?
C77 C78 H78B 110.9 . . ?
C77 C78 C79 104.2(4) . . ?
H78A C78 H78B 108.9 . . ?
C79 C78 H78A 110.9 . . ?
C79 C78 H78B 110.9 . . ?
C78 C79 H79A 111.8 . . ?
C78 C79 H79B 111.8 . . ?
H79A C79 H79B 109.6 . . ?
C80 C79 C78 99.6(5) . . ?
C80 C79 H79A 111.8 . . ?
C80 C79 H79B 111.8 . . ?
O1 C80 C79 104.6(5) . . ?
O1 C80 H80A 110.8 . . ?
O1 C80 H80B 110.8 . . ?
C79 C80 H80A 110.8 . . ?
C79 C80 H80B 110.8 . . ?
H80A C80 H80B 108.9 . . ?
C37 O2 C38 108.0(4) . . ?
O2 C37 H37A 109.8 . . ?
O2 C37 H37B 109.8 . . ?
O2 C37 C40 109.4(4) . . ?
H37A C37 H37B 108.2 . . ?
C40 C37 H37A 109.8 . . ?
C40 C37 H37B 109.8 . . ?
O2 C38 H38A 110.6 . . ?
O2 C38 H38B 110.6 . . ?
O2 C38 H38C 111.1 . . ?
O2 C38 H38D 111.1 . . ?
O2 C38 C39B 103.4(6) . . ?
H38A C38 H38B 108.7 . . ?
H38C C38 H38D 109.0 . . ?
C39A C38 O2 105.6(6) . . ?
C39A C38 H38A 110.6 . . ?
C39A C38 H38B 110.6 . . ?
C39B C38 H38C 111.1 . . ?
C39B C38 H38D 111.1 . . ?
C37 C40 H40A 111.6 . . ?
C37 C40 H40B 111.6 . . ?
C37 C40 H40C 112.0 . . ?
C37 C40 H40D 112.0 . . ?
H40A C40 H40B 109.4 . . ?
H40C C40 H40D 109.6 . . ?
C39A C40 C37 100.9(6) . . ?
C39A C40 H40A 111.6 . . ?
C39A C40 H40B 111.6 . . ?
C39B C40 C37 99.0(6) . . ?
C39B C40 H40C 112.0 . . ?
C39B C40 H40D 112.0 . . ?
C38 C39A C40 109.5(7) . . ?
C38 C39A H39A 109.8 . . ?
C38 C39A H39B 109.8 . . ?
C40 C39A H39A 109.8 . . ?
C40 C39A H39B 109.8 . . ?
H39A C39A H39B 108.2 . . ?
C38 C39B H39C 110.3 . . ?
C38 C39B H39D 110.3 . . ?
C40 C39B C38 107.2(7) . . ?
C40 C39B H39C 110.3 . . ?
C40 C39B H39D 110.3 . . ?
H39C C39B H39D 108.5 . . ?

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 N3 C30 C28 175.3(3) . . . 2_755 ?
Au1 N3 C30 C29 -4.2(6) . . . . ?
Au1 N3 C31 C32 7.9(7) . . . . ?
Au1 N3 C31 C36 -175.1(3) . . . . ?
N1 C16 C17 C18 -177.6(4) . . . . ?
N1 C16 C17 C25 4.2(6) . . . . ?
N1 C16 C21 C20 176.2(4) . . . . ?
N1 C16 C21 C22 -3.3(6) . . . . ?
N2 C2 C3 N1 -0.4(5) . . . . ?
N2 C4 C5 C6 -179.5(4) . . . . ?
N2 C4 C5 C13 -1.8(6) . . . . ?
N2 C4 C9 C8 179.3(4) . . . . ?
N2 C4 C9 C10 -2.0(6) . . . . ?
N3 C31 C32 C33 175.7(4) . . . . ?
N3 C31 C36 C28 0.4(5) . . . 2_755 ?
N3 C31 C36 C35 -177.9(4) . . . . ?
C1 N1 C3 C2 0.4(5) . . . . ?
C1 N1 C16 C17 -90.8(5) . . . . ?
C1 N1 C16 C21 89.8(5) . . . . ?
C1 N2 C2 C3 0.3(5) . . . . ?
C1 N2 C4 C5 105.9(5) . . . . ?
C1 N2 C4 C9 -73.3(5) . . . . ?
C2 N2 C1 Au1 178.6(3) . . . . ?
C2 N2 C1 N1 0.0(5) . . . . ?
C2 N2 C4 C5 -79.5(6) . . . . ?
C2 N2 C4 C9 101.3(5) . . . . ?
C3 N1 C1 Au1 -178.7(3) . . . . ?
C3 N1 C1 N2 -0.2(5) . . . . ?
C3 N1 C16 C17 103.1(5) . . . . ?
C3 N1 C16 C21 -76.4(5) . . . . ?
C4 N2 C1 Au1 -6.1(6) . . . . ?
C4 N2 C1 N1 175.2(4) . . . . ?
C4 N2 C2 C3 -174.9(4) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
C4 C5 C13 C14 -87.1(6) . . . . ?
C4 C5 C13 C15 148.6(5) . . . . ?
C4 C9 C10 C11 -81.2(6) . . . . ?
C4 C9 C10 C12 154.5(4) . . . . ?
C5 C4 C9 C8 0.1(7) . . . . ?
C5 C4 C9 C10 178.9(4) . . . . ?
C5 C6 C7 C8 0.5(8) . . . . ?
C6 C5 C13 C14 90.4(6) . . . . ?
C6 C5 C13 C15 -33.9(6) . . . . ?
C6 C7 C8 C9 -0.7(8) . . . . ?
C7 C8 C9 C4 0.4(7) . . . . ?
C7 C8 C9 C10 -178.4(5) . . . . ?
C8 C9 C10 C11 97.5(5) . . . . ?
C8 C9 C10 C12 -26.8(6) . . . . ?
C9 C4 C5 C6 -0.3(7) . . . . ?
C9 C4 C5 C13 177.3(4) . . . . ?
C13 C5 C6 C7 -177.7(5) . . . . ?
C16 N1 C1 Au1 13.5(7) . . . . ?
C16 N1 C1 N2 -167.9(4) . . . . ?
C16 N1 C3 C2 168.3(4) . . . . ?
C16 C17 C18 C19 0.9(7) . . . . ?
C16 C17 C25 C26 105.6(5) . . . . ?
C16 C17 C25 C27 -133.0(5) . . . . ?
C16 C21 C22 C23 -121.0(6) . . . . ?
C16 C21 C22 C24 114.0(6) . . . . ?
C17 C16 C21 C20 -3.3(7) . . . . ?
C17 C16 C21 C22 177.3(4) . . . . ?
C17 C18 C19 C20 -1.9(8) . . . . ?
C18 C17 C25 C26 -72.4(6) . . . . ?
C18 C17 C25 C27 48.9(6) . . . . ?
C18 C19 C20 C21 0.3(8) . . . . ?
C19 C20 C21 C16 2.2(7) . . . . ?
C19 C20 C21 C22 -178.3(5) . . . . ?
C20 C21 C22 C23 59.6(7) . . . . ?
C20 C21 C22 C24 -65.4(6) . . . . ?
C21 C16 C17 C18 1.8(7) . . . . ?
C21 C16 C17 C25 -176.3(4) . . . . ?
C25 C17 C18 C19 179.1(4) . . . . ?
C28 C29 C30 N3 179.6(4) . . . . ?
C28 C29 C30 C28 0.1(7) . . . 2_755 ?
C30 N3 C31 C32 -177.4(5) . . . . ?
C30 N3 C31 C36 -0.4(5) . . . . ?
C30 C28 C29 C30 -0.1(7) 2_755 . . . ?
C31 N3 C30 C28 0.2(5) . . . 2_755 ?
C31 N3 C30 C29 -179.3(4) . . . . ?
C31 C32 C33 C34 2.0(7) . . . . ?
C32 C31 C36 C28 177.8(4) . . . 2_755 ?
C32 C31 C36 C35 -0.6(7) . . . . ?
C32 C33 C34 C35 -1.2(7) . . . . ?
C33 C34 C35 C36 -0.5(7) . . . . ?
C34 C35 C36 C28 -176.4(5) . . . 2_755 ?
C34 C35 C36 C31 1.4(7) . . . . ?
C36 C28 C29 C30 179.6(5) 2_755 . . . ?
C36 C31 C32 C33 -1.1(7) . . . . ?
Au2 N6 C69 C68 2.1(6) . . . . ?
Au2 N6 C69 C73 -175.3(3) . . . 2_666 ?
Au2 N6 C70 C71 -5.1(6) . . . . ?
Au2 N6 C70 C72 175.2(3) . . . 2_666 ?
N4 C44 C45 C46 179.1(4) . . . . ?
N4 C44 C45 C53 -3.8(6) . . . . ?
N4 C44 C49 C48 -179.0(4) . . . . ?
N4 C44 C49 C50 -0.6(6) . . . . ?
N5 C42 C43 N4 0.3(5) . . . . ?
N5 C56 C57 C58 177.6(4) . . . . ?
N5 C56 C57 C65 -3.1(7) . . . . ?
N5 C56 C61 C60 -178.2(4) . . . . ?
N5 C56 C61 C62 -2.2(6) . . . . ?
N6 C70 C71 C72 179.8(4) . . . . ?
C41 N4 C43 C42 -0.1(5) . . . . ?
C41 N4 C44 C45 98.2(5) . . . . ?
C41 N4 C44 C49 -80.4(5) . . . . ?
C41 N5 C42 C43 -0.4(5) . . . . ?
C41 N5 C56 C57 -82.7(5) . . . . ?
C41 N5 C56 C61 94.8(5) . . . . ?
C42 N5 C41 Au2 179.0(3) . . . . ?
C42 N5 C41 N4 0.3(5) . . . . ?
C42 N5 C56 C57 96.9(5) . . . . ?
C42 N5 C56 C61 -85.6(5) . . . . ?
C43 N4 C41 Au2 -178.8(3) . . . . ?
C43 N4 C41 N5 -0.1(4) . . . . ?
C43 N4 C44 C45 -81.9(5) . . . . ?
C43 N4 C44 C49 99.6(5) . . . . ?
C44 N4 C41 Au2 1.2(6) . . . . ?
C44 N4 C41 N5 179.9(3) . . . . ?
C44 N4 C43 C42 179.9(4) . . . . ?
C44 C45 C46 C47 0.2(7) . . . . ?
C44 C45 C53 C54 -96.8(5) . . . . ?
C44 C45 C53 C55 138.4(5) . . . . ?
C44 C49 C50 C51 131.2(5) . . . . ?
C44 C49 C50 C52 -104.5(5) . . . . ?
C45 C44 C49 C48 2.5(7) . . . . ?
C45 C44 C49 C50 -179.1(4) . . . . ?
C45 C46 C47 C48 1.9(7) . . . . ?
C46 C45 C53 C54 80.2(5) . . . . ?
C46 C45 C53 C55 -44.5(6) . . . . ?
C46 C47 C48 C49 -1.9(7) . . . . ?
C47 C48 C49 C44 -0.3(7) . . . . ?
C47 C48 C49 C50 -178.8(4) . . . . ?
C48 C49 C50 C51 -50.4(6) . . . . ?
C48 C49 C50 C52 73.9(6) . . . . ?
C49 C44 C45 C46 -2.4(7) . . . . ?
C49 C44 C45 C53 174.7(4) . . . . ?
C53 C45 C46 C47 -177.0(4) . . . . ?
C56 N5 C41 Au2 -1.3(6) . . . . ?
C56 N5 C41 N4 179.9(3) . . . . ?
C56 N5 C42 C43 180.0(4) . . . . ?
C56 C57 C58 C59 0.2(8) . . . . ?
C56 C57 C65 C66 -116.0(5) . . . . ?
C56 C57 C65 C67 120.1(5) . . . . ?
C56 C61 C62 C63 143.1(4) . . . . ?
C56 C61 C62 C64 -93.5(5) . . . . ?
C57 C56 C61 C60 -0.9(7) . . . . ?
C57 C56 C61 C62 175.2(4) . . . . ?
C57 C58 C59 C60 0.1(8) . . . . ?
C58 C57 C65 C66 63.2(6) . . . . ?
C58 C57 C65 C67 -60.7(6) . . . . ?
C58 C59 C60 C61 -0.7(8) . . . . ?
C59 C60 C61 C56 1.1(7) . . . . ?
C59 C60 C61 C62 -175.0(5) . . . . ?
C60 C61 C62 C63 -41.0(6) . . . . ?
C60 C61 C62 C64 82.4(6) . . . . ?
C61 C56 C57 C58 0.3(7) . . . . ?
C61 C56 C57 C65 179.5(4) . . . . ?
C65 C57 C58 C59 -179.1(5) . . . . ?
C69 N6 C70 C71 -179.6(4) . . . . ?
C69 N6 C70 C72 0.8(4) . . . 2_666 ?
C69 C73 C74 C75 1.0(6) 2_666 . . . ?
C70 N6 C69 C68 176.4(4) . . . . ?
C70 N6 C69 C73 -1.0(4) . . . 2_666 ?
C70 C71 C72 C70 0.6(6) . . . 2_666 ?
C70 C71 C72 C73 179.9(4) . . . . ?
C70 C72 C73 C69 0.4(4) 2_666 . . 2_666 ?
C70 C72 C73 C74 176.7(4) 2_666 . . . ?
C71 C72 C73 C69 -179.0(4) . . . 2_666 ?
C71 C72 C73 C74 -2.6(8) . . . . ?
C72 C70 C71 C72 -0.6(6) 2_666 . . . ?
C72 C73 C74 C75 -175.0(4) . . . . ?
C73 C74 C75 C76 -0.4(7) . . . . ?
C74 C75 C76 C68 -0.9(7) . . . 2_666 ?
C76 C68 C69 N6 -176.0(4) 2_666 . . . ?
C76 C68 C69 C73 1.2(6) 2_666 . . 2_666 ?
O1 C77 C78 C79 15.6(7) . . . . ?
C77 O1 C80 C79 -31.7(7) . . . . ?
C77 C78 C79 C80 -33.2(6) . . . . ?
C78 C79 C80 O1 39.1(6) . . . . ?
C80 O1 C77 C78 9.4(8) . . . . ?
O2 C37 C40 C39A -10.0(12) . . . . ?
O2 C37 C40 C39B 25.3(9) . . . . ?
O2 C38 C39A C40 -27.0(18) . . . . ?
O2 C38 C39B C40 33.8(12) . . . . ?
C37 O2 C38 C39A 19.7(12) . . . . ?
C37 O2 C38 C39B -16.2(9) . . . . ?
C37 C40 C39A C38 22.6(17) . . . . ?
C37 C40 C39B C38 -35.2(12) . . . . ?
C38 O2 C37 C40 -5.5(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 3.469
_oxdiff_exptl_absorpt_empirical_full_min 0.512

# start Validation Reply Form
_vrf_PLAT973_tr292_2_thf_pent_mo 
;
PROBLEM: Check Calcd Positive Resid. Density on       Au2       2.03 eA-3  
RESPONSE: Despite proper data collection and absorption correction, 
 there are still residual electron density peaks in the close vicinity 
 of heavy atoms.
;
# end Validation Reply Form
