# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Pd6L12
_database_code_depnum_ccdc_archive 'CCDC 2013514'
loop_
_audit_author_name
_audit_author_address
'Zhangwen Wei'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_Pd6L12              
;
PROBLEM:  The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.4166
RESPONSE: A full set of data was collected, however??the very high angle
 data was dominated by noise and was omitted. This arbitrary theta limit
 is inappropriate for highly disordered structures. It would rule out
 all macromolecular structures. A limit on data / parameter ratio??s
 that properly takes into account the number of restraints / constraints
 and the redundancy of the measurements would be more appropriate.
 Unfortunately, the CHECKCIF routine does not do this.                                         
;
_vrf_PLAT342_Pd6L12              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03826 Ang.  
RESPONSE: Weak diffractions and poor crystal data reduced low standard
 uncertainty.
;
_vrf_PLAT242_Pd6L12              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Au1 Check 
RESPONSE: The terminal iodine atom connected to Au1 atom has larger Ueq
 and causes false alertB.
;
# end Validation Reply Form




_audit_creation_date             2020-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            Pd6L12
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H84 Au2 I2 N8 Pd'
_chemical_formula_sum            'C74 H84 Au2 I2 N8 Pd'
_chemical_formula_weight         1839.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     P20
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'
I I -0.3257 6.8362 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   29.8768(16)
_cell_length_b                   29.8768(16)
_cell_length_c                   74.341(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     57468(7)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    3995
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      44.4570
_cell_measurement_theta_min      4.1550
_shelx_estimated_absorpt_T_max   0.256
_shelx_estimated_absorpt_T_min   0.256
_exptl_absorpt_coefficient_mu    9.349
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             16092
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            13205
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        39.969
_diffrn_reflns_theta_max         39.969
_diffrn_reflns_theta_min         3.428
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_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    -75.00  33.00   1.00   65.00    --  -40.08  19.00 -90.00  108
  2  ω    113.00 178.00   1.00   22.50    --  109.06  30.00  30.00   65
  3  ω     37.00 131.00   1.00   22.50    --  109.06 -62.00-142.00   94
  4  ω    104.00 178.00   1.00   22.50    --  109.06  85.00 -27.00   74
;
_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      0.0124014000
_diffrn_orient_matrix_UB_12      -0.0180403000
_diffrn_orient_matrix_UB_13      -0.0177573000
_diffrn_orient_matrix_UB_21      -0.0414641000
_diffrn_orient_matrix_UB_22      -0.0562160000
_diffrn_orient_matrix_UB_23      0.0043119000
_diffrn_orient_matrix_UB_31      -0.0408920000
_diffrn_orient_matrix_UB_32      0.0080458000
_diffrn_orient_matrix_UB_33      -0.0097785000
_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                5908
_reflns_number_total             7693
_reflns_odcompleteness_completeness 99.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     39.93
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.603
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         7693
_refine_ls_number_restraints     825
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0888
_refine_ls_restrained_S_all      1.030
_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)+(0.1620P)²+1993.3063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2668
_refine_ls_wR_factor_ref         0.2821
_refine_special_details          SQUEEZE
_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. Restrained distances
 C52-C53 = C52-C54
 1.49 with sigma of 0.01
 C53-C54
 2.75 with sigma of 0.01
 N5-C38 = C39-C38 = C40-C39 = C41-C40 = C42-C41 = N5-C42
 1.39 with sigma of 0.01
 C5-C4 = N1-C5 = N1-C7BA = C7BA-C0CA = C3-C0CA = C4-C3
 1.39 with sigma of 0.01
 C6-C4
 1.5 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(I1) \\sim Ueq, Uanis(Au1) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C27(H27), C30(H30), C49(H49), C52(H52), C64(H64), C67(H67)
5.b Me refined with riding coordinates:
 C14(H14A,H14B,H14C)
5.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C35(H35), C34(H34), C37(H37), C3(H3), C0CA(H0CA), C7BA(H7BA),
 C5(H5), C7(H7), C11(H11), C20(H20), C19(H19), C23(H23), C25(H25), C42(H42),
 C38(H38), C39(H39), C40(H40), C48(H48), C44(H44), C57(H57), C56(H56), C62(H62),
  C74(H74), C73(H73), C72(H72), C71(H71)
5.d Fitted pentagon refined as free rotating group:
 C20(N3,C18,N2,C19), C57(N7,C55,N6,C56)
5.e Fitted hexagon refined as free rotating group:
 N4(C36,C35,C34,C33,C37), C24(C23,C22,C21,C26,C25), C46(C47,C48,C43,C44,C45),
 C61(C62,C63,C58,C59,C60), C70(C74,N8,C73,C72,C71)
5.f Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,
 H69C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.57530(6) 0.68127(5) 0.31989(2) 0.1431(7) Uani 1 1 d . U . . .
Au2 Au 0.45370(5) 0.16564(5) 0.19031(2) 0.1288(6) Uani 1 1 d . U . . .
I1 I 0.64252(18) 0.75807(15) 0.30342(5) 0.291(2) Uani 1 1 d . U . . .
I2 I 0.51469(9) 0.21536(10) 0.16513(3) 0.1724(10) Uani 1 1 d . U . . .
Pd1 Pd 0.32716(7) 0.41915(8) 0.22085(2) 0.1031(7) Uani 1 1 d . U . . .
N4 N 0.3538(6) 0.4876(5) 0.2324(2) 0.121(4) Uani 1 1 d . U . . .
C36 C 0.3576(7) 0.5288(7) 0.22247(17) 0.139(5) Uani 1 1 d G U . . .
H36 H 0.3439 0.5232 0.2106 0.167 Uiso 1 1 calc R . . . .
C35 C 0.3815(8) 0.5781(6) 0.2299(2) 0.148(6) Uani 1 1 d G U . . .
H35 H 0.3841 0.6063 0.2231 0.178 Uiso 1 1 calc R . . . .
C34 C 0.4016(7) 0.5863(5) 0.2472(3) 0.150(6) Uani 1 1 d G U . . .
H34 H 0.4179 0.6200 0.2523 0.180 Uiso 1 1 calc R . . . .
C33 C 0.3978(7) 0.5451(7) 0.25713(18) 0.136(5) Uani 1 1 d G U . . .
C37 C 0.3739(7) 0.4958(6) 0.2497(2) 0.128(5) Uani 1 1 d G U . . .
H37 H 0.3713 0.4676 0.2565 0.154 Uiso 1 1 calc R . . . .
C4 C 0.6679(11) 0.7649(9) 0.4011(3) 0.143(5) Uani 1 1 d D U . . .
C3 C 0.6843(12) 0.8174(8) 0.4008(3) 0.155(6) Uani 1 1 d D U . . .
H3 H 0.6718 0.8297 0.3914 0.185 Uiso 1 1 calc R . . . .
C0CA C 0.7177(11) 0.8530(10) 0.4132(3) 0.153(6) Uani 1 1 d D U . . .
H0CA H 0.7276 0.8885 0.4126 0.184 Uiso 1 1 calc R . . . .
C7BA C 0.7359(12) 0.8341(8) 0.4266(3) 0.144(6) Uani 1 1 d D U . . .
H7BA H 0.7564 0.8563 0.4360 0.173 Uiso 1 1 calc R . . . .
N1 N 0.7244(9) 0.7831(7) 0.4263(3) 0.137(5) Uani 1 1 d D U . . .
C5 C 0.6885(10) 0.7481(9) 0.4145(3) 0.135(5) Uani 1 1 d D U . . .
H5 H 0.6778 0.7124 0.4154 0.162 Uiso 1 1 calc R . . . .
C6 C 0.6302(12) 0.7266(11) 0.3876(4) 0.146(5) Uani 1 1 d D U . . .
C7 C 0.5888(13) 0.7302(12) 0.3808(4) 0.151(5) Uani 1 1 d . U . . .
H7 H 0.5856 0.7589 0.3846 0.181 Uiso 1 1 calc R . . . .
C8 C 0.5539(14) 0.6977(13) 0.3697(4) 0.157(5) Uani 1 1 d . U . . .
C9 C 0.5613(14) 0.6560(13) 0.3647(4) 0.153(4) Uani 1 1 d . U . . .
C10 C 0.5991(14) 0.6479(12) 0.3702(4) 0.150(5) Uani 1 1 d . U . . .
C11 C 0.6365(13) 0.6867(11) 0.3811(4) 0.146(5) Uani 1 1 d . U . . .
H11 H 0.6669 0.6856 0.3842 0.175 Uiso 1 1 calc R . . . .
C12 C 0.5061(15) 0.7044(14) 0.3623(4) 0.171(6) Uani 1 1 d . U . . .
H12 H 0.4868 0.6767 0.3531 0.206 Uiso 1 1 calc R . . . .
C13 C 0.5396(14) 0.7569(14) 0.3520(5) 0.193(10) Uani 1 1 d . U . . .
H13A H 0.5762 0.7707 0.3548 0.290 Uiso 1 1 calc GR . . . .
H13B H 0.5292 0.7818 0.3557 0.290 Uiso 1 1 calc GR . . . .
H13C H 0.5343 0.7509 0.3390 0.290 Uiso 1 1 calc GR . . . .
C14 C 0.4679(14) 0.6996(15) 0.3770(5) 0.201(9) Uani 1 1 d . U . . .
H14A H 0.4505 0.6644 0.3819 0.302 Uiso 1 1 calc R . . . .
H14B H 0.4866 0.7243 0.3866 0.302 Uiso 1 1 calc R . . . .
H14C H 0.4420 0.7069 0.3718 0.302 Uiso 1 1 calc R . . . .
C15 C 0.6121(14) 0.6057(12) 0.3631(4) 0.157(6) Uani 1 1 d . U . . .
H15 H 0.5798 0.5790 0.3570 0.189 Uiso 1 1 calc R . . . .
C16 C 0.6516(13) 0.6264(13) 0.3487(4) 0.175(9) Uani 1 1 d . U . . .
H16A H 0.6399 0.6401 0.3390 0.263 Uiso 1 1 calc GR . . . .
H16B H 0.6570 0.5987 0.3441 0.263 Uiso 1 1 calc GR . . . .
H16C H 0.6842 0.6542 0.3536 0.263 Uiso 1 1 calc GR . . . .
C17 C 0.6192(15) 0.5786(12) 0.3786(4) 0.186(9) Uani 1 1 d . U . . .
H17A H 0.6098 0.5894 0.3898 0.278 Uiso 1 1 calc GR . . . .
H17B H 0.6555 0.5873 0.3793 0.278 Uiso 1 1 calc GR . . . .
H17C H 0.5971 0.5411 0.3771 0.278 Uiso 1 1 calc GR . . . .
C20 C 0.4487(7) 0.5492(7) 0.3424(3) 0.162(6) Uani 1 1 d . U . . .
H20 H 0.4163 0.5181 0.3417 0.195 Uiso 1 1 calc R . . . .
N3 N 0.4781(8) 0.5798(8) 0.32761(19) 0.155(5) Uani 1 1 d G U . . .
C18 C 0.5238(7) 0.6226(7) 0.3345(2) 0.143(4) Uani 1 1 d G U . . .
N2 N 0.5226(7) 0.6185(7) 0.3535(2) 0.153(5) Uani 1 1 d G U . . .
C19 C 0.4762(8) 0.5731(8) 0.3584(2) 0.164(6) Uani 1 1 d G U . . .
H19 H 0.4654 0.5609 0.3703 0.197 Uiso 1 1 calc R . . . .
C24 C 0.4183(7) 0.5549(8) 0.27532(19) 0.138(5) Uani 1 1 d . U . . .
C23 C 0.4150(7) 0.5910(7) 0.2862(3) 0.144(5) Uani 1 1 d G U . . .
H23 H 0.3986 0.6091 0.2818 0.173 Uiso 1 1 calc R . . . .
C22 C 0.4357(8) 0.6007(7) 0.3034(3) 0.150(4) Uani 1 1 d G U . . .
C21 C 0.4597(8) 0.5742(8) 0.30983(19) 0.147(4) Uani 1 1 d G U . . .
C26 C 0.4629(7) 0.5381(8) 0.2990(3) 0.143(4) Uani 1 1 d G U . . .
C25 C 0.4423(8) 0.5284(7) 0.2817(2) 0.139(5) Uani 1 1 d G U . . .
H25 H 0.4445 0.5037 0.2743 0.167 Uiso 1 1 calc R . . . .
C27 C 0.4309(13) 0.6383(13) 0.3171(5) 0.164(6) Uani 1 1 d . U . . .
H27 H 0.4503 0.6412 0.3284 0.197 Uiso 1 1 calc R . . . .
C28 C 0.3756(12) 0.6213(13) 0.3212(4) 0.190(10) Uani 1 1 d . U . . .
H28A H 0.3634 0.6389 0.3132 0.286 Uiso 1 1 calc GR . . . .
H28B H 0.3727 0.6300 0.3337 0.286 Uiso 1 1 calc GR . . . .
H28C H 0.3544 0.5838 0.3196 0.286 Uiso 1 1 calc GR . . . .
C29 C 0.4566(13) 0.6937(13) 0.3068(5) 0.184(9) Uani 1 1 d . U . . .
H29A H 0.4788 0.6941 0.2970 0.276 Uiso 1 1 calc GR . . . .
H29B H 0.4773 0.7215 0.3153 0.276 Uiso 1 1 calc GR . . . .
H29C H 0.4292 0.6990 0.3018 0.276 Uiso 1 1 calc GR . . . .
C30 C 0.4911(12) 0.5091(12) 0.3050(4) 0.152(5) Uani 1 1 d . U . . .
H30 H 0.5017 0.5217 0.3176 0.183 Uiso 1 1 calc R . . . .
C31 C 0.4538(13) 0.4502(12) 0.3078(4) 0.181(9) Uani 1 1 d . U . . .
H31A H 0.4207 0.4445 0.3124 0.272 Uiso 1 1 calc GR . . . .
H31B H 0.4690 0.4367 0.3164 0.272 Uiso 1 1 calc GR . . . .
H31C H 0.4482 0.4323 0.2962 0.272 Uiso 1 1 calc GR . . . .
C32 C 0.5452(13) 0.5290(13) 0.2952(5) 0.180(8) Uani 1 1 d . U . . .
H32A H 0.5399 0.5251 0.2822 0.270 Uiso 1 1 calc GR . . . .
H32B H 0.5608 0.5086 0.2993 0.270 Uiso 1 1 calc GR . . . .
H32C H 0.5683 0.5655 0.2981 0.270 Uiso 1 1 calc GR . . . .
C41 C 0.2944(9) 0.2657(9) 0.2039(4) 0.129(4) Uani 1 1 d D U . . .
C42 C 0.3160(10) 0.3160(9) 0.2099(3) 0.118(4) Uani 1 1 d D U . . .
H42 H 0.3493 0.3301 0.2152 0.141 Uiso 1 1 calc R . . . .
N5 N 0.2959(7) 0.3486(8) 0.2092(2) 0.116(4) Uani 1 1 d D U . . .
C38 C 0.2481(8) 0.3281(9) 0.2011(3) 0.126(5) Uani 1 1 d D U . . .
H38 H 0.2319 0.3485 0.2003 0.151 Uiso 1 1 calc R . . . .
C39 C 0.2232(10) 0.2786(9) 0.1940(4) 0.139(5) Uani 1 1 d D U . . .
H39 H 0.1905 0.2650 0.1883 0.167 Uiso 1 1 calc R . . . .
C40 C 0.2473(10) 0.2493(11) 0.1956(4) 0.139(5) Uani 1 1 d D U . . .
H40 H 0.2302 0.2155 0.1907 0.167 Uiso 1 1 calc R . . . .
C46 C 0.3590(8) 0.1732(8) 0.2149(3) 0.139(4) Uani 1 1 d . U . . .
C47 C 0.3845(6) 0.2239(8) 0.2210(2) 0.143(4) Uani 1 1 d G U . A 2
C48 C 0.3657(7) 0.2567(6) 0.2168(2) 0.134(5) Uani 1 1 d G U . A .
H48 H 0.3831 0.2914 0.2210 0.161 Uiso 1 1 calc R . . B .
C43 C 0.3213(8) 0.2388(7) 0.2064(2) 0.133(4) Uani 1 1 d G U . A .
C44 C 0.2958(6) 0.1881(8) 0.2002(2) 0.139(5) Uani 1 1 d G U . A .
H44 H 0.2655 0.1759 0.1931 0.167 Uiso 1 1 calc R . . . .
C45 C 0.3147(8) 0.1553(6) 0.2045(3) 0.146(4) Uani 1 1 d G U . A .
C49 C 0.2916(13) 0.0993(12) 0.1957(4) 0.158(6) Uani 1 1 d . U . . .
H49 H 0.3097 0.0811 0.2003 0.190 Uiso 1 1 calc R . . A .
C50 C 0.2327(15) 0.0697(14) 0.2011(5) 0.201(11) Uani 1 1 d . U . . .
H50A H 0.2237 0.0360 0.2063 0.302 Uiso 1 1 calc GR . . . .
H50B H 0.2116 0.0647 0.1904 0.302 Uiso 1 1 calc GR . . . .
H50C H 0.2263 0.0901 0.2100 0.302 Uiso 1 1 calc GR . . . .
C51 C 0.2891(13) 0.0986(13) 0.1752(4) 0.174(9) Uani 1 1 d . U . . .
H51A H 0.2623 0.0643 0.1711 0.261 Uiso 1 1 calc GR . . . .
H51B H 0.3226 0.1061 0.1702 0.261 Uiso 1 1 calc GR . . . .
H51C H 0.2808 0.1247 0.1710 0.261 Uiso 1 1 calc GR . . . .
C52 C 0.4409(10) 0.2518(10) 0.2326(3) 0.153(6) Uani 1 1 d D U . . .
H52 H 0.4504 0.2241 0.2327 0.183 Uiso 1 1 calc R . . A .
C53 C 0.4846(11) 0.2944(13) 0.2223(4) 0.187(10) Uani 1 1 d D U . . .
H53A H 0.5045 0.2808 0.2163 0.281 Uiso 1 1 calc GR . . . .
H53B H 0.5072 0.3221 0.2305 0.281 Uiso 1 1 calc GR . . . .
H53C H 0.4707 0.3081 0.2133 0.281 Uiso 1 1 calc GR . . . .
C54 C 0.4233(11) 0.2508(12) 0.2515(3) 0.175(8) Uani 1 1 d D U . . .
H54A H 0.4298 0.2852 0.2549 0.263 Uiso 1 1 calc GR . . . .
H54B H 0.4423 0.2404 0.2597 0.263 Uiso 1 1 calc GR . . . .
H54C H 0.3862 0.2259 0.2524 0.263 Uiso 1 1 calc GR . . . .
C57 C 0.3810(8) 0.0776(7) 0.2358(2) 0.142(5) Uani 1 1 d . U . . .
H57 H 0.3771 0.0536 0.2449 0.171 Uiso 1 1 calc R . . . .
N7 N 0.4109(7) 0.0883(7) 0.2199(2) 0.138(4) Uani 1 1 d G U . . .
C55 C 0.4064(7) 0.1264(7) 0.2100(2) 0.132(3) Uani 1 1 d G U . . .
N6 N 0.3735(7) 0.1393(7) 0.2198(2) 0.140(4) Uani 1 1 d G U . . .
C56 C 0.3578(7) 0.1092(8) 0.2357(2) 0.143(5) Uani 1 1 d G U . . .
H56 H 0.3357 0.1100 0.2448 0.172 Uiso 1 1 calc R . . . .
C61 C 0.4777(8) 0.0044(7) 0.2019(2) 0.134(4) Uani 1 1 d . U . C 1
C62 C 0.5029(6) 0.0442(8) 0.2143(2) 0.133(5) Uani 1 1 d G U . . .
H62 H 0.5361 0.0528 0.2186 0.160 Uiso 1 1 calc R . . C .
C63 C 0.4794(8) 0.0715(6) 0.2204(2) 0.141(4) Uani 1 1 d G U . . .
C58 C 0.4307(8) 0.0590(8) 0.2141(3) 0.139(4) Uani 1 1 d G U . . .
C59 C 0.4055(6) 0.0192(9) 0.2017(3) 0.146(5) Uani 1 1 d G U . C 2
C60 C 0.4290(8) -0.0081(7) 0.1956(2) 0.144(5) Uani 1 1 d G U . C 2
C64 C 0.3537(13) 0.0066(14) 0.1947(4) 0.154(6) Uani 1 1 d . U . . .
H64 H 0.3441 0.0309 0.2004 0.185 Uiso 1 1 calc R . . C .
C65 C 0.3155(13) -0.0456(14) 0.2000(4) 0.181(10) Uani 1 1 d . U . . .
H65A H 0.2872 -0.0448 0.2065 0.272 Uiso 1 1 calc GR . . . .
H65B H 0.3317 -0.0597 0.2080 0.272 Uiso 1 1 calc GR . . . .
H65C H 0.3017 -0.0675 0.1893 0.272 Uiso 1 1 calc GR . . . .
C66 C 0.3551(13) 0.0148(13) 0.1741(4) 0.168(8) Uani 1 1 d . U . . .
H66A H 0.3411 -0.0186 0.1680 0.253 Uiso 1 1 calc GR . . . .
H66B H 0.3908 0.0376 0.1702 0.253 Uiso 1 1 calc GR . . . .
H66C H 0.3341 0.0305 0.1710 0.253 Uiso 1 1 calc GR . . . .
C67 C 0.5078(13) 0.1155(12) 0.2351(4) 0.146(6) Uani 1 1 d . U . . .
H67 H 0.4881 0.1341 0.2369 0.176 Uiso 1 1 calc R . . . .
C68 C 0.5122(14) 0.0922(12) 0.2531(4) 0.170(9) Uani 1 1 d . U . . .
H68A H 0.4780 0.0642 0.2567 0.255 Uiso 1 1 calc GR . . . .
H68B H 0.5255 0.1191 0.2624 0.255 Uiso 1 1 calc GR . . . .
H68C H 0.5359 0.0787 0.2517 0.255 Uiso 1 1 calc GR . . . .
C69 C 0.5625(14) 0.1537(13) 0.2297(4) 0.173(9) Uani 1 1 d . U . . .
H69A H 0.5862 0.1447 0.2357 0.260 Uiso 1 1 calc GR . . . .
H69B H 0.5707 0.1885 0.2334 0.260 Uiso 1 1 calc GR . . . .
H69C H 0.5660 0.1527 0.2167 0.260 Uiso 1 1 calc GR . . . .
C70 C 0.5047(7) -0.0226(7) 0.1951(2) 0.128(4) Uani 1 1 d . U . . .
C74 C 0.5271(7) -0.0391(7) 0.20793(16) 0.120(4) Uani 1 1 d G U . C .
H74 H 0.5273 -0.0304 0.2202 0.144 Uiso 1 1 calc R . . . .
N8 N 0.5494(6) -0.0684(6) 0.20275(17) 0.118(4) Uani 1 1 d G U . C .
C73 C 0.5491(7) -0.0811(6) 0.1848(2) 0.129(5) Uani 1 1 d G U . C .
H73 H 0.5643 -0.1011 0.1812 0.155 Uiso 1 1 calc R . . . .
C72 C 0.5266(7) -0.0646(7) 0.17194(15) 0.134(5) Uani 1 1 d G U . C .
H72 H 0.5264 -0.0734 0.1596 0.161 Uiso 1 1 calc R . . . .
C71 C 0.5044(7) -0.0354(7) 0.1771(2) 0.133(5) Uani 1 1 d G U . C .
H71 H 0.4890 -0.0241 0.1684 0.159 Uiso 1 1 calc R . . . .
H60 H 0.425(7) -0.040(7) 0.186(2) 0.10(6) Uiso 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 I1 2.488(4) . ?
Au1 C18 1.979(15) . ?
Au2 I2 2.514(3) . ?
Au2 C55 1.966(14) . ?
Pd1 N4 1.981(12) . ?
Pd1 N1 1.99(2) 18_545 ?
Pd1 N5 2.023(19) . ?
Pd1 N8 1.96(12) 3_665 ?
N4 C36 1.3900 . ?
N4 C37 1.3900 . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C33 1.3900 . ?
C33 C37 1.3900 . ?
C33 C24 1.453(17) . ?
C37 H37 0.9500 . ?
C4 C3 1.390(10) . ?
C4 C5 1.386(10) . ?
C4 C6 1.514(19) . ?
C3 H3 0.9500 . ?
C3 C0CA 1.385(10) . ?
C0CA H0CA 0.9500 . ?
C0CA C7BA 1.379(10) . ?
C7BA H7BA 0.9500 . ?
C7BA N1 1.384(10) . ?
N1 Pd1 1.99(2) 17 ?
N1 C5 1.380(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.39(4) . ?
C6 C11 1.38(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.30(4) . ?
C8 C9 1.42(4) . ?
C8 C12 1.63(4) . ?
C9 C10 1.33(4) . ?
C9 N2 1.41(3) . ?
C10 C11 1.40(4) . ?
C10 C15 1.58(4) . ?
C11 H11 0.9500 . ?
C12 H12 1.0000 . ?
C12 C13 1.57(4) . ?
C12 C14 1.54(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.48(4) . ?
C15 C17 1.49(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 H20 0.9500 . ?
C20 N3 1.4200 . ?
C20 C19 1.4200 . ?
N3 C18 1.4200 . ?
N3 C21 1.410(17) . ?
C18 N2 1.4200 . ?
N2 C19 1.4200 . ?
C19 H19 0.9500 . ?
C24 C23 1.3900 . ?
C24 C25 1.3900 . ?
C23 H23 0.9500 . ?
C23 C22 1.3900 . ?
C22 C21 1.3900 . ?
C22 C27 1.57(3) . ?
C21 C26 1.3900 . ?
C26 C25 1.3900 . ?
C26 C30 1.54(3) . ?
C25 H25 0.9500 . ?
C27 H27 1.0000 . ?
C27 C28 1.50(4) . ?
C27 C29 1.63(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.56(4) . ?
C30 C32 1.59(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.379(10) . ?
C41 C40 1.382(10) . ?
C41 C43 1.40(3) . ?
C42 H42 0.9500 . ?
C42 N5 1.379(10) . ?
N5 C38 1.380(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(10) . ?
C40 H40 0.9500 . ?
C46 C47 1.3900 . ?
C46 C45 1.3900 . ?
C46 N6 1.335(16) . ?
C47 C48 1.3900 . ?
C47 C52 1.69(3) . ?
C48 H48 0.9500 . ?
C48 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 C49 1.59(3) . ?
C49 H49 1.0000 . ?
C49 C50 1.58(4) . ?
C49 C51 1.53(4) . ?
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 1.0000 . ?
C52 C53 1.503(10) . ?
C52 C54 1.494(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C57 H57 0.9500 . ?
C57 N7 1.4200 . ?
C57 C56 1.4200 . ?
N7 C55 1.4200 . ?
N7 C58 1.349(17) . ?
C55 N6 1.4200 . ?
N6 C56 1.4200 . ?
C56 H56 0.9500 . ?
C61 C62 1.3900 . ?
C61 C60 1.3900 . ?
C61 C70 1.487(17) . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 C58 1.3900 . ?
C63 C67 1.59(3) . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C59 C64 1.49(3) . ?
C60 H60 1.18(18) . ?
C64 H64 1.0000 . ?
C64 C65 1.45(4) . ?
C64 C66 1.55(4) . ?
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 H67 1.0000 . ?
C67 C68 1.55(4) . ?
C67 C69 1.50(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C74 1.3900 . ?
C70 C71 1.3900 . ?
C74 H74 0.9500 . ?
C74 N8 1.3900 . ?
N8 Pd1 1.964(11) 2_655 ?
N8 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C71 1.3900 . ?
C71 H71 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
C18 Au1 I1 176.3(6) . . ?
C55 Au2 I2 179.4(5) . . ?
N4 Pd1 N1 86.8(8) . 18_545 ?
N4 Pd1 N5 176.8(7) . . ?
N1 Pd1 N5 90.9(9) 18_545 . ?
N8 Pd1 N4 90(6) 3_665 . ?
N8 Pd1 N1 176(5) 3_665 18_545 ?
N8 Pd1 N5 93(6) 3_665 . ?
C36 N4 Pd1 119.7(9) . . ?
C36 N4 C37 120.0 . . ?
C37 N4 Pd1 119.9(9) . . ?
N4 C36 H36 120.0 . . ?
C35 C36 N4 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 C37 120.0 . . ?
C34 C33 C24 118.5(14) . . ?
C37 C33 C24 121.5(14) . . ?
N4 C37 H37 120.0 . . ?
C33 C37 N4 120.0 . . ?
C33 C37 H37 120.0 . . ?
C3 C4 C6 124(2) . . ?
C5 C4 C3 117(2) . . ?
C5 C4 C6 120(2) . . ?
C4 C3 H3 117.6 . . ?
C0CA C3 C4 125(2) . . ?
C0CA C3 H3 117.6 . . ?
C3 C0CA H0CA 121.8 . . ?
C7BA C0CA C3 116(2) . . ?
C7BA C0CA H0CA 121.8 . . ?
C0CA C7BA H7BA 119.7 . . ?
C0CA C7BA N1 121(2) . . ?
N1 C7BA H7BA 119.7 . . ?
C7BA N1 Pd1 118.5(15) . 17 ?
C5 N1 Pd1 119.9(16) . 17 ?
C5 N1 C7BA 121(2) . . ?
C4 C5 H5 120.0 . . ?
N1 C5 C4 120(2) . . ?
N1 C5 H5 120.0 . . ?
C7 C6 C4 122(3) . . ?
C11 C6 C4 121(3) . . ?
C11 C6 C7 117(3) . . ?
C6 C7 H7 117.1 . . ?
C8 C7 C6 126(3) . . ?
C8 C7 H7 117.1 . . ?
C7 C8 C9 114(3) . . ?
C7 C8 C12 123(3) . . ?
C9 C8 C12 123(3) . . ?
C10 C9 C8 127(3) . . ?
C10 C9 N2 118(3) . . ?
N2 C9 C8 115(3) . . ?
C9 C10 C11 115(3) . . ?
C9 C10 C15 128(3) . . ?
C11 C10 C15 116(3) . . ?
C6 C11 C10 121(3) . . ?
C6 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C8 C12 H12 108.1 . . ?
C13 C12 C8 97(3) . . ?
C13 C12 H12 108.1 . . ?
C14 C12 C8 114(3) . . ?
C14 C12 H12 108.1 . . ?
C14 C12 C13 121(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15 105.1 . . ?
C16 C15 C10 112(3) . . ?
C16 C15 H15 105.1 . . ?
C16 C15 C17 119(3) . . ?
C17 C15 C10 109(3) . . ?
C17 C15 H15 105.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C20 H20 126.0 . . ?
N3 C20 C19 108.0 . . ?
C19 C20 H20 126.0 . . ?
C20 N3 C18 108.0 . . ?
C21 N3 C20 124.8(17) . . ?
C21 N3 C18 125.9(18) . . ?
N3 C18 Au1 124.9(12) . . ?
N2 C18 Au1 126.7(12) . . ?
N2 C18 N3 108.0 . . ?
C9 N2 C18 123(2) . . ?
C9 N2 C19 129(2) . . ?
C19 N2 C18 108.0 . . ?
C20 C19 H19 126.0 . . ?
N2 C19 C20 108.0 . . ?
N2 C19 H19 126.0 . . ?
C23 C24 C33 120.6(15) . . ?
C23 C24 C25 120.0 . . ?
C25 C24 C33 119.3(15) . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 C27 123.6(19) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 C27 116.3(19) . . ?
C22 C21 N3 122.5(17) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 N3 117.4(17) . . ?
C21 C26 C30 122.5(18) . . ?
C25 C26 C21 120.0 . . ?
C25 C26 C30 117.4(18) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C22 C27 H27 110.4 . . ?
C22 C27 C29 105(3) . . ?
C28 C27 C22 112(2) . . ?
C28 C27 H27 110.4 . . ?
C28 C27 C29 109(3) . . ?
C29 C27 H27 110.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30 102.5 . . ?
C26 C30 C31 113(3) . . ?
C26 C30 C32 113(2) . . ?
C31 C30 H30 102.5 . . ?
C31 C30 C32 120(3) . . ?
C32 C30 H30 102.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C42 C41 C40 112(2) . . ?
C42 C41 C43 119(2) . . ?
C40 C41 C43 129(2) . . ?
C41 C42 H42 115.6 . . ?
C41 C42 N5 129(2) . . ?
N5 C42 H42 115.6 . . ?
C42 N5 Pd1 125.6(15) . . ?
C42 N5 C38 115(2) . . ?
C38 N5 Pd1 119.1(15) . . ?
N5 C38 H38 119.2 . . ?
N5 C38 C39 122(2) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 121.0 . . ?
C38 C39 C40 118(2) . . ?
C40 C39 H39 121.0 . . ?
C41 C40 C39 125(3) . . ?
C41 C40 H40 117.6 . . ?
C39 C40 H40 117.6 . . ?
C47 C46 C45 120.0 . . ?
N6 C46 C47 121.9(18) . . ?
N6 C46 C45 117.9(18) . . ?
C46 C47 C48 120.0 . . ?
C46 C47 C52 124.9(16) . . ?
C48 C47 C52 115.0(16) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 C47 120.0 . . ?
C43 C48 H48 120.0 . . ?
C48 C43 C41 124.1(17) . . ?
C48 C43 C44 120.0 . . ?
C44 C43 C41 115.0(17) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C49 117.4(19) . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C49 122.1(19) . . ?
C45 C49 H49 111.4 . . ?
C50 C49 C45 105(2) . . ?
C50 C49 H49 111.4 . . ?
C51 C49 C45 114(3) . . ?
C51 C49 H49 111.4 . . ?
C51 C49 C50 102(3) . . ?
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 . . ?
C47 C52 H52 102.6 . . ?
C53 C52 C47 113(2) . . ?
C53 C52 H52 102.6 . . ?
C54 C52 C47 102(2) . . ?
C54 C52 H52 102.6 . . ?
C54 C52 C53 130.4(15) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N7 C57 H57 126.0 . . ?
C56 C57 H57 126.0 . . ?
C56 C57 N7 108.0 . . ?
C55 N7 C57 108.0 . . ?
C58 N7 C57 123.8(16) . . ?
C58 N7 C55 126.9(16) . . ?
N7 C55 Au2 122.5(11) . . ?
N6 C55 Au2 127.4(11) . . ?
N6 C55 N7 108.0 . . ?
C46 N6 C55 126.6(16) . . ?
C46 N6 C56 125.4(16) . . ?
C55 N6 C56 108.0 . . ?
C57 C56 N6 108.0 . . ?
C57 C56 H56 126.0 . . ?
N6 C56 H56 126.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 C70 118.8(16) . . ?
C60 C61 C70 121.2(15) . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C67 119.3(17) . . ?
C58 C63 C62 120.0 . . ?
C58 C63 C67 120.6(17) . . ?
N7 C58 C63 117.0(18) . . ?
N7 C58 C59 123.0(18) . . ?
C63 C58 C59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 C64 120(2) . . ?
C60 C59 C64 120(2) . . ?
C61 C60 H60 96(9) . . ?
C59 C60 H60 144(9) . . ?
C59 C64 H64 107.7 . . ?
C59 C64 C66 111(3) . . ?
C65 C64 C59 109(3) . . ?
C65 C64 H64 107.7 . . ?
C65 C64 C66 113(3) . . ?
C66 C64 H64 107.7 . . ?
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 . . ?
C63 C67 H67 109.5 . . ?
C68 C67 C63 111(2) . . ?
C68 C67 H67 109.5 . . ?
C69 C67 C63 112(2) . . ?
C69 C67 H67 109.5 . . ?
C69 C67 C68 105(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C74 C70 C61 116.7(13) . . ?
C74 C70 C71 120.0 . . ?
C71 C70 C61 123.1(13) . . ?
C70 C74 H74 120.0 . . ?
C70 C74 N8 120.0 . . ?
N8 C74 H74 120.0 . . ?
C74 N8 Pd1 120.1(8) . 2_655 ?
C74 N8 C73 120.0 . . ?
C73 N8 Pd1 119.9(8) . 2_655 ?
N8 C73 H73 120.0 . . ?
C72 C73 N8 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?

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 C18 N2 C9 -4(3) . . . . ?
Au1 C18 N2 C19 173.4(18) . . . . ?
Au2 C55 N6 C46 17(2) . . . . ?
Au2 C55 N6 C56 -163.5(17) . . . . ?
Pd1 N4 C36 C35 -172.9(12) . . . . ?
Pd1 N4 C37 C33 172.9(12) . . . . ?
Pd1 N1 C5 C4 178(2) 17 . . . ?
Pd1 N5 C38 C39 -175(2) . . . . ?
Pd1 N8 C73 C72 179.7(12) 2_655 . . . ?
N4 C36 C35 C34 0.0 . . . . ?
C36 N4 C37 C33 0.0 . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C35 C34 C33 C37 0.0 . . . . ?
C35 C34 C33 C24 -178.8(18) . . . . ?
C34 C33 C37 N4 0.0 . . . . ?
C34 C33 C24 C23 35.4(19) . . . . ?
C34 C33 C24 C25 -143.4(12) . . . . ?
C33 C24 C23 C22 -178.8(19) . . . . ?
C33 C24 C25 C26 178.8(19) . . . . ?
C37 N4 C36 C35 0.0 . . . . ?
C37 C33 C24 C23 -143.4(12) . . . . ?
C37 C33 C24 C25 38(2) . . . . ?
C4 C3 C0CA C7BA 1(5) . . . . ?
C4 C6 C7 C8 -178(3) . . . . ?
C4 C6 C11 C10 173(3) . . . . ?
C3 C4 C5 N1 -2(4) . . . . ?
C3 C4 C6 C7 -37(5) . . . . ?
C3 C4 C6 C11 142(3) . . . . ?
C3 C0CA C7BA N1 6(5) . . . . ?
C0CA C7BA N1 Pd1 179(2) . . . 17 ?
C0CA C7BA N1 C5 -10(4) . . . . ?
C7BA N1 C5 C4 8(4) . . . . ?
C5 C4 C3 C0CA -3(5) . . . . ?
C5 C4 C6 C7 144(3) . . . . ?
C5 C4 C6 C11 -38(4) . . . . ?
C6 C4 C3 C0CA 178(3) . . . . ?
C6 C4 C5 N1 177(3) . . . . ?
C6 C7 C8 C9 0(5) . . . . ?
C6 C7 C8 C12 180(3) . . . . ?
C7 C6 C11 C10 -9(5) . . . . ?
C7 C8 C9 C10 0(5) . . . . ?
C7 C8 C9 N2 177(3) . . . . ?
C7 C8 C12 C13 63(4) . . . . ?
C7 C8 C12 C14 -65(5) . . . . ?
C8 C9 C10 C11 -4(5) . . . . ?
C8 C9 C10 C15 -172(3) . . . . ?
C8 C9 N2 C18 87(3) . . . . ?
C8 C9 N2 C19 -90(3) . . . . ?
C9 C8 C12 C13 -117(3) . . . . ?
C9 C8 C12 C14 115(4) . . . . ?
C9 C10 C11 C6 8(5) . . . . ?
C9 C10 C15 C16 94(4) . . . . ?
C9 C10 C15 C17 -132(4) . . . . ?
C9 N2 C19 C20 177(3) . . . . ?
C10 C9 N2 C18 -96(3) . . . . ?
C10 C9 N2 C19 87(4) . . . . ?
C11 C6 C7 C8 4(5) . . . . ?
C11 C10 C15 C16 -74(4) . . . . ?
C11 C10 C15 C17 60(4) . . . . ?
C12 C8 C9 C10 -180(3) . . . . ?
C12 C8 C9 N2 -3(5) . . . . ?
C15 C10 C11 C6 178(3) . . . . ?
C20 N3 C18 Au1 -173.5(18) . . . . ?
C20 N3 C18 N2 0.0 . . . . ?
C20 N3 C21 C22 90(2) . . . . ?
C20 N3 C21 C26 -86(2) . . . . ?
N3 C20 C19 N2 0.0 . . . . ?
N3 C18 N2 C9 -177(3) . . . . ?
N3 C18 N2 C19 0.0 . . . . ?
N3 C21 C26 C25 176(2) . . . . ?
N3 C21 C26 C30 -7(2) . . . . ?
C18 N3 C21 C22 -76(2) . . . . ?
C18 N3 C21 C26 108.6(18) . . . . ?
C18 N2 C19 C20 0.0 . . . . ?
N2 C9 C10 C11 179(3) . . . . ?
N2 C9 C10 C15 11(5) . . . . ?
C19 C20 N3 C18 0.0 . . . . ?
C19 C20 N3 C21 -168(2) . . . . ?
C24 C33 C37 N4 178.8(19) . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C24 C23 C22 C27 -176(2) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C22 C21 N3 -176(2) . . . . ?
C23 C22 C21 C26 0.0 . . . . ?
C23 C22 C27 C28 60(4) . . . . ?
C23 C22 C27 C29 -58(3) . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C21 C26 C30 177(2) . . . . ?
C21 N3 C18 Au1 -6(2) . . . . ?
C21 N3 C18 N2 167(2) . . . . ?
C21 C22 C27 C28 -116(3) . . . . ?
C21 C22 C27 C29 126(2) . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C21 C26 C30 C31 113(2) . . . . ?
C21 C26 C30 C32 -106(3) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C25 C26 C30 C31 -70(3) . . . . ?
C25 C26 C30 C32 71(3) . . . . ?
C27 C22 C21 N3 1(2) . . . . ?
C27 C22 C21 C26 176(2) . . . . ?
C30 C26 C25 C24 -177(2) . . . . ?
C41 C42 N5 Pd1 173(2) . . . . ?
C41 C42 N5 C38 -2(4) . . . . ?
C41 C43 C44 C45 -169.6(19) . . . . ?
C42 C41 C40 C39 -2(4) . . . . ?
C42 C41 C43 C48 10(3) . . . . ?
C42 C41 C43 C44 179(2) . . . . ?
C42 N5 C38 C39 -1(4) . . . . ?
N5 C38 C39 C40 1(4) . . . . ?
C38 C39 C40 C41 1(5) . . . . ?
C40 C41 C42 N5 3(4) . . . . ?
C40 C41 C43 C48 -172(2) . . . . ?
C40 C41 C43 C44 -3(4) . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C46 C47 C52 C53 114(2) . . . . ?
C46 C47 C52 C54 -102.1(19) . . . . ?
C46 C45 C49 C50 129(2) . . . . ?
C46 C45 C49 C51 -120(3) . . . . ?
C46 N6 C56 C57 179(2) . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C47 C46 C45 C49 172(2) . . . . ?
C47 C46 N6 C55 -96.2(19) . . . . ?
C47 C46 N6 C56 85(2) . . . . ?
C47 C48 C43 C41 169(2) . . . . ?
C47 C48 C43 C44 0.0 . . . . ?
C48 C47 C52 C53 -62(2) . . . . ?
C48 C47 C52 C54 82(2) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C43 C41 C42 N5 -178(2) . . . . ?
C43 C41 C40 C39 179(3) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C44 C45 C49 -172(2) . . . . ?
C44 C45 C49 C50 -59(3) . . . . ?
C44 C45 C49 C51 52(3) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C45 C46 C47 C52 -175.8(18) . . . . ?
C45 C46 N6 C55 88.9(19) . . . . ?
C45 C46 N6 C56 -90.1(19) . . . . ?
C52 C47 C48 C43 176.2(16) . . . . ?
C57 N7 C55 Au2 164.5(16) . . . . ?
C57 N7 C55 N6 0.0 . . . . ?
C57 N7 C58 C63 -88.9(19) . . . . ?
C57 N7 C58 C59 93.8(19) . . . . ?
N7 C57 C56 N6 0.0 . . . . ?
N7 C55 N6 C46 -179(2) . . . . ?
N7 C55 N6 C56 0.0 . . . . ?
N7 C58 C59 C60 177(2) . . . . ?
N7 C58 C59 C64 -2(2) . . . . ?
C55 N7 C58 C63 105.9(18) . . . . ?
C55 N7 C58 C59 -71(2) . . . . ?
C55 N6 C56 C57 0.0 . . . . ?
N6 C46 C47 C48 -174.8(19) . . . . ?
N6 C46 C47 C52 9(2) . . . . ?
N6 C46 C45 C44 175.0(18) . . . . ?
N6 C46 C45 C49 -13(2) . . . . ?
C56 C57 N7 C55 0.0 . . . . ?
C56 C57 N7 C58 -168(2) . . . . ?
C61 C62 C63 C58 0.0 . . . . ?
C61 C62 C63 C67 178(2) . . . . ?
C61 C70 C74 N8 174.8(18) . . . . ?
C61 C70 C71 C72 -174.4(19) . . . . ?
C62 C61 C70 C74 48.6(17) . . . . ?
C62 C61 C70 C71 -136.9(12) . . . . ?
C62 C63 C58 N7 -177.4(18) . . . . ?
C62 C63 C58 C59 0.0 . . . . ?
C62 C63 C67 C68 -66(3) . . . . ?
C62 C63 C67 C69 52(3) . . . . ?
C63 C58 C59 C60 0.0 . . . . ?
C63 C58 C59 C64 -179(2) . . . . ?
C58 N7 C55 Au2 -28(2) . . . . ?
C58 N7 C55 N6 167(2) . . . . ?
C58 C63 C67 C68 112(2) . . . . ?
C58 C63 C67 C69 -130(2) . . . . ?
C58 C59 C64 C65 -117(3) . . . . ?
C58 C59 C64 C66 118(2) . . . . ?
C60 C59 C64 C65 65(3) . . . . ?
C60 C59 C64 C66 -61(3) . . . . ?
C67 C63 C58 N7 5(2) . . . . ?
C67 C63 C58 C59 -178(2) . . . . ?
C70 C61 C62 C63 177.6(17) . . . . ?
C70 C74 N8 Pd1 -179.7(12) . . . 2_655 ?
C70 C74 N8 C73 0.0 . . . . ?
C74 C70 C71 C72 0.0 . . . . ?
C74 N8 C73 C72 0.0 . . . . ?
N8 C73 C72 C71 0.0 . . . . ?
C73 C72 C71 C70 0.0 . . . . ?
C71 C70 C74 N8 0.0 . . . . ?

_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 -0.423 -0.172 -0.055 32183.9 7094.6 ?


_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 2.266
_oxdiff_exptl_absorpt_empirical_full_min 0.605
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: EtOAc-DMSO'
