# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 2078268'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2021-10-09 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C24 H16 Au2 Cu N8'
_chemical_formula_sum            'C24 H16 Au2 Cu N8'
_chemical_formula_weight         873.93
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Au -1.84508 8.87037 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.0657997131
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.9844(3)
_cell_length_b                   11.0973(2)
_cell_length_c                   12.3341(3)
_cell_angle_alpha                98.816(2)
_cell_angle_beta                 106.224(2)
_cell_angle_gamma                101.3440(19)
_cell_volume                     1254.69(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10228
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      29.2700
_cell_measurement_theta_min      3.8780
_exptl_absorpt_coefficient_mu    12.533
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.3131
_exptl_crystal_description       prism
_exptl_crystal_F_000             800.1593
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25989
_diffrn_reflns_theta_full        30.0335
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.26
_diffrn_ambient_temperature      298.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2890
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  51.00   1.00   45.00    --   18.66 -70.00 172.03   94
  2  ω    -12.00  94.00   1.00   45.00    --   18.66  70.00  28.81  106
  3  ω    -53.00  50.00   1.00   45.00    --   18.66 -65.00  -0.25  103
  4  ω    -56.00  50.00   1.00   45.00    --   18.66 -66.00 -86.70  106
  5  ω     -1.00  89.00   1.00   45.00    --   18.66  66.00-133.18   90
  6  ω     -2.00  66.00   1.00   45.00    --   18.66  37.00   0.00   68
  7  ω     11.00  91.00   1.00   45.00    --   18.66  66.00 124.27   80
  8  ω    -48.00  45.00   1.00   45.00    --  -18.73  57.00  90.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0240114000
_diffrn_orient_matrix_UB_12      0.0138899000
_diffrn_orient_matrix_UB_13      0.0483493000
_diffrn_orient_matrix_UB_21      -0.0650970000
_diffrn_orient_matrix_UB_22      0.0071389000
_diffrn_orient_matrix_UB_23      -0.0370744000
_diffrn_orient_matrix_UB_31      -0.0321326000
_diffrn_orient_matrix_UB_32      -0.0649958000
_diffrn_orient_matrix_UB_33      -0.0077091000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5587
_reflns_number_total             7313
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.5715
_refine_diff_density_min         -0.7961
_refine_diff_density_rms         0.1640
_refine_ls_d_res_high            0.7100
_refine_ls_d_res_low             6.2461
_refine_ls_goodness_of_fit_ref   1.0278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     319
_refine_ls_number_reflns         7313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.0278
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0658
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C24(H24), C23(H23), C22(H22), C21(H21),
 C15(H15), C16(H16), C17(H17), C18(H18), C14(H14), C13(H13), C12(H12), C11(H11)
;
_atom_sites_solution_primary     heavy
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Au2 Au 0.5 0.5 0.5 0.06006(7) Uani 1.000000 2 S T P
Au1 Au 0.842508(16) 0.550385(14) 0.517908(13) 0.05336(6) Uani 1.000000 1 . . .
Au3 Au 0.5 0.0 0.0 0.06459(8) Uani 1.000000 2 S T P
Cu1 Cu 0.74605(4) 0.77504(4) 0.18357(4) 0.04652(11) Uani 1.000000 1 . . .
N5 N 0.7472(3) 0.7597(3) 0.0171(3) 0.0486(7) Uani 1.000000 1 . . .
N8 N 0.7246(3) 0.9449(3) 0.2742(3) 0.0492(7) Uani 1.000000 1 . . .
N7 N 0.9527(3) 0.8680(3) 0.2612(3) 0.0514(7) Uani 1.000000 1 . . .
N1 N 0.7659(3) 0.6586(3) 0.2959(3) 0.0573(8) Uani 1.000000 1 . . .
C1 C 0.7921(4) 0.6124(3) 0.3723(3) 0.0494(8) Uani 1.000000 1 . . .
N6 N 0.5403(3) 0.6896(3) 0.1011(3) 0.0494(7) Uani 1.000000 1 . . .
C10 C 0.4995(4) 0.6691(3) -0.0148(3) 0.0488(9) Uani 1.000000 1 . . .
C9 C 0.6171(4) 0.7079(3) -0.0627(3) 0.0489(9) Uani 1.000000 1 . . .
C3 C 0.4974(4) 0.6695(5) 0.4672(4) 0.0622(11) Uani 1.000000 1 . . .
C2 C 0.8992(4) 0.5028(4) 0.6692(4) 0.0574(10) Uani 1.000000 1 . . .
C5 C 0.8598(5) 0.7980(4) -0.0189(4) 0.0641(11) Uani 1.000000 1 . . .
N2 N 0.9338(4) 0.4803(4) 0.7575(4) 0.0780(11) Uani 1.000000 1 . . .
C14 C 0.4441(4) 0.6543(4) 0.1526(4) 0.0624(11) Uani 1.000000 1 . . .
C13 C 0.2997(5) 0.5995(4) 0.0902(5) 0.0723(13) Uani 1.000000 1 . . .
C11 C 0.3556(4) 0.6155(4) -0.0805(4) 0.0648(12) Uani 1.000000 1 . . .
C8 C 0.5999(5) 0.6907(4) -0.1806(4) 0.0709(12) Uani 1.000000 1 . . .
C12 C 0.2571(5) 0.5810(4) -0.0258(5) 0.0757(14) Uani 1.000000 1 . . .
C20 C 0.8512(4) 1.0303(3) 0.3258(3) 0.0557(10) Uani 1.000000 1 . . .
C19 C 0.9798(4) 0.9833(4) 0.3259(3) 0.0556(10) Uani 1.000000 1 . . .
C24 C 0.6032(5) 0.9788(4) 0.2749(4) 0.0605(10) Uani 1.000000 1 . . .
N3 N 0.4961(4) 0.7654(4) 0.4483(4) 0.0801(11) Uani 1.000000 1 . . .
C15 C 1.0618(4) 0.8161(4) 0.2614(4) 0.0703(12) Uani 1.000000 1 . . .
C23 C 0.6020(6) 1.0967(4) 0.3268(5) 0.0786(14) Uani 1.000000 1 . . .
C6 C 0.8492(6) 0.7816(5) -0.1341(4) 0.0821(14) Uani 1.000000 1 . . .
C16 C 1.2026(5) 0.8761(5) 0.3257(5) 0.0812(14) Uani 1.000000 1 . . .
C18 C 1.1205(5) 1.0485(5) 0.3913(4) 0.0764(14) Uani 1.000000 1 . . .
C7 C 0.7177(6) 0.7271(5) -0.2146(4) 0.0853(15) Uani 1.000000 1 . . .
C21 C 0.8571(6) 1.1518(4) 0.3781(5) 0.0847(15) Uani 1.000000 1 . . .
C17 C 1.2307(5) 0.9940(6) 0.3906(5) 0.0858(16) Uani 1.000000 1 . . .
C22 C 0.7309(7) 1.1840(5) 0.3790(5) 0.0981(19) Uani 1.000000 1 . . .
C4 C 0.3084(6) -0.0601(5) 0.0153(5) 0.0897(16) Uani 1.000000 1 . . .
N4 N 0.2001(7) -0.0940(6) 0.0264(7) 0.152(3) Uani 1.000000 1 . . .
H5 H 0.9490(5) 0.8373(4) 0.0364(4) 0.0769(13) Uiso 1.000000 1 R . .
H6 H 0.9300(6) 0.8072(5) -0.1565(4) 0.0986(17) Uiso 1.000000 1 R . .
H7 H 0.7081(6) 0.7146(5) -0.2930(4) 0.1023(18) Uiso 1.000000 1 R . .
H8 H 0.5095(5) 0.6550(4) -0.2353(4) 0.0850(15) Uiso 1.000000 1 R . .
H24 H 0.5156(5) 0.9193(4) 0.2385(4) 0.0725(12) Uiso 1.000000 1 R . .
H23 H 0.5158(6) 1.1168(4) 0.3265(5) 0.0943(16) Uiso 1.000000 1 R . .
H22 H 0.7334(7) 1.2648(5) 0.4149(5) 0.118(2) Uiso 1.000000 1 R . .
H21 H 0.9453(6) 1.2110(4) 0.4124(5) 0.1017(18) Uiso 1.000000 1 R . .
H15 H 1.0421(4) 0.7355(4) 0.2162(4) 0.0843(14) Uiso 1.000000 1 R . .
H16 H 1.2766(5) 0.8368(5) 0.3246(5) 0.0974(17) Uiso 1.000000 1 R . .
H17 H 1.3249(5) 1.0373(6) 0.4343(5) 0.1030(19) Uiso 1.000000 1 R . .
H18 H 1.1390(5) 1.1293(5) 0.4355(4) 0.0917(16) Uiso 1.000000 1 R . .
H14 H 0.4739(4) 0.6666(4) 0.2328(4) 0.0749(13) Uiso 1.000000 1 R . .
H13 H 0.2336(5) 0.5759(4) 0.1281(5) 0.0868(15) Uiso 1.000000 1 R . .
H12 H 0.1608(5) 0.5448(4) -0.0688(5) 0.0909(17) Uiso 1.000000 1 R . .
H11 H 0.3268(4) 0.6033(4) -0.1607(4) 0.0778(14) Uiso 1.000000 1 R . .


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
Au2 C3 1.987(6) . ?
Au2 C3 1.987(6) 2_666 ?
Au1 C1 1.991(4) . ?
Au1 C2 1.978(5) . ?
Au3 C4 1.969(6) . ?
Au3 C4 1.969(6) 2_655 ?
Cu1 N5 2.038(3) . ?
Cu1 N8 2.120(3) . ?
Cu1 N7 1.999(3) . ?
Cu1 N1 2.031(4) . ?
Cu1 N6 1.981(3) . ?
N5 C9 1.344(4) . ?
N5 C5 1.338(5) . ?
N8 C20 1.339(5) . ?
N8 C24 1.340(5) . ?
N7 C19 1.334(5) . ?
N7 C15 1.328(5) . ?
N1 C1 1.132(5) . ?
N6 C10 1.341(5) . ?
N6 C14 1.323(5) . ?
C10 C9 1.477(5) . ?
C10 C11 1.393(5) . ?
C9 C8 1.393(5) . ?
C3 N3 1.126(6) . ?
C2 N2 1.129(5) . ?
C5 C6 1.377(6) . ?
C14 C13 1.390(6) . ?
C13 C12 1.344(7) . ?
C11 C12 1.367(6) . ?
C8 C7 1.365(7) . ?
C20 C19 1.478(6) . ?
C20 C21 1.385(6) . ?
C19 C18 1.391(5) . ?
C24 C23 1.370(6) . ?
C15 C16 1.377(6) . ?
C23 C22 1.365(7) . ?
C6 C7 1.360(7) . ?
C16 C17 1.357(7) . ?
C18 C17 1.357(7) . ?
C21 C22 1.378(8) . ?
C4 N4 1.126(7) . ?

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 Au2 C3 180.0 2_666 . ?
C2 Au1 C1 175.49(15) . . ?
C4 Au3 C4 180.0 2_655 . ?
N8 Cu1 N5 119.60(12) . . ?
N7 Cu1 N5 97.33(13) . . ?
N7 Cu1 N8 78.96(12) . . ?
N1 Cu1 N5 133.98(13) . . ?
N1 Cu1 N8 106.41(13) . . ?
N1 Cu1 N7 89.94(13) . . ?
N6 Cu1 N5 80.59(12) . . ?
N6 Cu1 N8 99.96(12) . . ?
N6 Cu1 N7 176.84(14) . . ?
N6 Cu1 N1 93.21(13) . . ?
C9 N5 Cu1 114.0(2) . . ?
C5 N5 Cu1 127.4(3) . . ?
C5 N5 C9 118.6(3) . . ?
C20 N8 Cu1 112.7(3) . . ?
C24 N8 Cu1 128.1(3) . . ?
C24 N8 C20 118.8(3) . . ?
C19 N7 Cu1 117.3(3) . . ?
C15 N7 Cu1 123.3(3) . . ?
C15 N7 C19 119.0(3) . . ?
C1 N1 Cu1 167.8(3) . . ?
N1 C1 Au1 173.6(3) . . ?
C10 N6 Cu1 115.9(3) . . ?
C14 N6 Cu1 124.5(3) . . ?
C14 N6 C10 119.6(3) . . ?
C9 C10 N6 114.8(3) . . ?
C11 C10 N6 120.3(4) . . ?
C11 C10 C9 124.9(4) . . ?
C10 C9 N5 114.6(3) . . ?
C8 C9 N5 121.0(4) . . ?
C8 C9 C10 124.4(4) . . ?
N3 C3 Au2 179.7(4) . . ?
N2 C2 Au1 177.4(4) . . ?
C6 C5 N5 122.8(4) . . ?
C13 C14 N6 121.9(4) . . ?
C12 C13 C14 119.0(5) . . ?
C12 C11 C10 119.3(4) . . ?
C7 C8 C9 119.1(4) . . ?
C11 C12 C13 119.9(4) . . ?
C19 C20 N8 115.2(3) . . ?
C21 C20 N8 120.9(4) . . ?
C21 C20 C19 123.9(4) . . ?
C20 C19 N7 115.1(3) . . ?
C18 C19 N7 120.3(4) . . ?
C18 C19 C20 124.5(4) . . ?
C23 C24 N8 123.1(4) . . ?
C16 C15 N7 122.9(4) . . ?
C22 C23 C24 118.2(5) . . ?
C7 C6 C5 118.4(5) . . ?
C17 C16 C15 118.2(5) . . ?
C17 C18 C19 120.0(4) . . ?
C6 C7 C8 120.1(4) . . ?
C22 C21 C20 119.3(4) . . ?
C18 C17 C16 119.6(4) . . ?
C21 C22 C23 119.7(5) . . ?
N4 C4 Au3 178.6(7) . . ?

_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 5.258
_oxdiff_exptl_absorpt_empirical_full_min 0.669
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
####################################################################### 
# 
# 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_aucup3
_database_code_depnum_ccdc_archive 'CCDC 2078289'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2019-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H16 Au1.5 Cu N7, Au0.5 C N'
_chemical_formula_sum            'C24 H16 Au2 Cu N8'
_chemical_formula_weight         873.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_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                   9.688(2)
_cell_length_b                   10.331(2)
_cell_length_c                   12.372(3)
_cell_angle_alpha                97.57(2)
_cell_angle_beta                 104.512(19)
_cell_angle_gamma                102.93(2)
_cell_volume                     1145.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    642
_cell_measurement_temperature    298.00
_cell_measurement_pressure       992
_cell_measurement_theta_max      17.029
_cell_measurement_theta_min      1.735
_shelx_estimated_absorpt_T_max   0.313
_shelx_estimated_absorpt_T_min   0.232
_exptl_absorpt_coefficient_mu    13.733
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1623
_diffrn_reflns_av_unetI/netI     0.1256
_diffrn_reflns_Laue_measured_fraction_full 0.277
_diffrn_reflns_Laue_measured_fraction_max 0.277
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1465
_diffrn_reflns_point_group_measured_fraction_full 0.277
_diffrn_reflns_point_group_measured_fraction_max 0.277
_diffrn_reflns_theta_full        17.029
_diffrn_reflns_theta_max         17.029
_diffrn_reflns_theta_min         1.735
_diffrn_ambient_temperature      298.00
_diffrn_ambient_pressure         992
_diffrn_detector_area_resol_mean 10.2890
_diffrn_measured_fraction_theta_full 0.277
_diffrn_measured_fraction_theta_max 0.277
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                333
_reflns_number_total             370
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         370
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0994
_refine_ls_restrained_S_all      1.808
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1178P)²+34.9550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2264
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2-N2
 1.14 with sigma of 0.02
 C4-N4
 1.14 with sigma of 0.02
 C3-N3
 1.14 with sigma of 0.02
 C1-N1
 1.14 with sigma of 0.02
 Au1-N3
 3.1 with sigma of 0.02
 Au1-N4
 3.1 with sigma of 0.02
 Au2-N2
 3.1 with sigma of 0.02
 Au3-N1
 3.1 with sigma of 0.02
 C0AA-C9
 1.38 with sigma of 0.02
 C10-C11
 1.38 with sigma of 0.02
 N5-C10
 1.38 with sigma of 0.02
 C11-C12
 1.38 with sigma of 0.02
 N24-Cu1 = N24-C8 = N24-C23
 1.38 with sigma of 0.02
 C8-N24
 1.38 with sigma of 0.02
 C21-C22
 1.38 with sigma of 0.02
 C22-C23
 1.38 with sigma of 0.02
 C15-N7
 1.38 with sigma of 0.02
 C8-C22
 2.75 with sigma of 0.02
 N24-C21
 2.75 with sigma of 0.02
 C20-C23
 2.75 with sigma of 0.02
 C19-C16
 2.75 with sigma of 0.02
 N7-C17
 2.75 with sigma of 0.02
 C15-C18
 2.75 with sigma of 0.02
 C0AA-C5
 2.75 with sigma of 0.02
 C9-C6
 2.75 with sigma of 0.02
 C7-N6
 2.75 with sigma of 0.02
 C10-C13
 2.75 with sigma of 0.02
 C11-C14
 2.75 with sigma of 0.02
 C12-N5
 2.75 with sigma of 0.02
 Au3-C1
 1.98 with sigma of 0.02
 Au1-C4
 1.98 with sigma of 0.02
 Au2-C2
 1.98 with sigma of 0.02
 Au1-C3
 1.98 with sigma of 0.02
 C10-C9
 1.45 with sigma of 0.02
 C19-C8
 1.45 with sigma of 0.02
 N24-C23
 1.375 with sigma of 0.02
 C23-C22
 1.375 with sigma of 0.02
 C22-C21
 1.375 with sigma of 0.02
 C21-C20
 1.375 with sigma of 0.02
 C20-C8
 1.375 with sigma of 0.02
 C19-N7
 1.375 with sigma of 0.02
 N7-C15
 1.375 with sigma of 0.02
 C16-C15
 1.375 with sigma of 0.02
 C17-C16
 1.375 with sigma of 0.02
 C17-C18
 1.375 with sigma of 0.02
 N6-C5
 1.375 with sigma of 0.02
 C5-C6
 1.375 with sigma of 0.02
 C6-C7
 1.375 with sigma of 0.02
 C7-C0AA
 1.375 with sigma of 0.02
 C9-C0AA
 1.375 with sigma of 0.02
 N6-C9
 1.375 with sigma of 0.02
 C10-N5
 1.375 with sigma of 0.02
 N5-C14
 1.375 with sigma of 0.02
 C14-C13
 1.375 with sigma of 0.02
 C13-C12
 1.375 with sigma of 0.02
 C12-C11
 1.375 with sigma of 0.02
 Cu1-N24
 2.04 with sigma of 0.02
 Cu1-N7
 2.04 with sigma of 0.02
 Cu1-N5
 2.04 with sigma of 0.02
 Cu1-N6
 2.04 with sigma of 0.02
 Cu1-N24 \\sim Cu1-N7 \\sim Cu1-N6 \\sim Cu1-N5
 with sigma of 0.02
3. Restrained planarity
 C13, C14, C12, C11, C10, N5, C9, C0AA, C7, C6, C5, N6
 with sigma of 0.1
 N7, C15, C16, C17, C18, C19, C8, N24, C23, C22, C21, C20
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Cu1 \\sim N7 \\sim N24 \\sim N6 \\sim N5: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
5. Others
 Fixed Uiso: N1(0.09906) N2(0.06112) N3(0.03249) N4(0.04984) N5(0.03134)
 N6(0.01871) N7(0.07828) C8(0.0401) C1(0.05) C2(0.05) C3(0.05) C4(0.05)
 C5(0.05) C6(0.05) C7(0.05) C0AA(0.05) C9(0.05) C10(0.05) C11(0.05) C12(0.05)
 C13(0.05) C14(0.05) C15(0.05) C16(0.05) C17(0.05) C18(0.05) C19(0.05)
 C20(0.05) C21(0.05) C22(0.05) C23(0.05) N24(0.05)
 Fixed X: N1(0.675281) N2(0.98438) N3(0.742789) N4(0.55327) N5(0.981629)
 N6(0.7759) N7(0.787189) C8(0.53529) C1(0.80055) C2(1.01221) C3(0.709479)
 C4(0.57804) C5(0.651971) C6(0.66501) C7(0.79958) C0AA(0.922629) C9(0.910439)
 C10(1.0311) C11(1.180161) C12(1.27722) C13(1.21869) C14(1.07152) C15(0.914169)
 C16(0.925261) C17(0.7893) C18(0.65268) C19(0.661441) C20(0.3944) C21(0.29074)
 C22(0.313341) C23(0.4615) N24(0.577089)
 Fixed Y: N1(0.902719) N2(0.78006) N3(0.346649) N4(0.508361) N5(0.31463)
 N6(0.23135) N7(0.061721) C8(0.02044) C1(0.944029) C2(0.681561) C3(0.39624)
 C4(0.50428) C5(0.18383) C6(0.188081) C7(0.24596) C0AA(0.293941) C9(0.289469)
 C10(0.335609) C11(0.397361) C12(0.435989) C13(0.410629) C14(0.350161)
 C15(0.02342) C16(-0.090691) C17(-0.172819) C18(-0.14911) C19(-0.029971) C20(-
 0.048699) C21(0.016669) C22(0.13378) C23(0.191761) N24(0.1345)
 Fixed Z: N1(0.00503) N2(0.44298) N3(0.71285) N4(0.246169) N5(0.909549)
 N6(0.993469) N7(0.744669) C8(0.67899) C1(0.02079) C2(0.46087) C3(0.63723)
 C4(0.341161) C5(1.02772) C6(1.141221) C7(1.221581) C0AA(1.18797) C9(1.074229)
 C10(1.02662) C11(1.076099) C12(1.01485) C13(0.898321) C14(0.84236)
 C15(0.743429) C16(0.67893) C17(0.61281) C18(0.60429) C19(0.67227)
 C20(0.612341) C21(0.631391) C22(0.70916) C23(0.763761) N24(0.764549)
6.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C0AA(H0AA), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.6571(6) 0.4529(8) 0.4887(3) 0.074(14) Uani 1 1 d D . . . .
Au2 Au 1.000000 0.500000 0.500000 0.056(18) Uani 1 2 d DS T P . .
Au3 Au 1.000000 1.000000 0.000000 0.07(2) Uani 1 2 d DS T P . .
Cu1 Cu 0.7704(8) 0.2279(14) 0.8327(7) 0.047(4) Uiso 1 1 d D U . . .
N1 N 0.675281 0.902719 0.005030 0.099 Uiso 1 1 d D . . . .
N2 N 0.984380 0.780060 0.442980 0.061 Uiso 1 1 d D . . . .
N3 N 0.742789 0.346649 0.712850 0.032 Uiso 1 1 d D . . . .
N4 N 0.553270 0.508361 0.246169 0.050 Uiso 1 1 d D . . . .
N5 N 0.981629 0.314630 0.909549 0.031 Uiso 1 1 d D U . . .
N6 N 0.775900 0.231350 0.993469 0.019 Uiso 1 1 d D U . . .
N7 N 0.787189 0.061721 0.744669 0.078 Uiso 1 1 d D U . . .
C8 C 0.535290 0.020440 0.678990 0.040 Uiso 1 1 d D . . . .
C1 C 0.800550 0.944029 0.020790 0.050 Uiso 1 1 d D . . . .
C2 C 1.012211 0.681561 0.460870 0.050 Uiso 1 1 d D . . . .
C3 C 0.709479 0.396240 0.637230 0.050 Uiso 1 1 d D . . . .
C4 C 0.578040 0.504280 0.341161 0.050 Uiso 1 1 d D . . . .
C5 C 0.651971 0.183830 1.027721 0.050 Uiso 1 1 d D . . . .
H5 H 0.559822 0.149004 0.973915 0.060 Uiso 1 1 calc R . . . .
C6 C 0.665010 0.188081 1.141220 0.050 Uiso 1 1 d D . . . .
H6 H 0.582498 0.151667 1.163899 0.060 Uiso 1 1 calc R . . . .
C7 C 0.799580 0.245960 1.221581 0.050 Uiso 1 1 d D . . . .
H7 H 0.807084 0.252539 1.298644 0.060 Uiso 1 1 calc R . . . .
C0AA C 0.922629 0.293941 1.187969 0.050 Uiso 1 1 d D . . . .
H0AA H 1.014444 0.329551 1.242075 0.060 Uiso 1 1 calc R . . . .
C9 C 0.910439 0.289469 1.074230 0.050 Uiso 1 1 d D . . . .
C10 C 1.031101 0.335609 1.026619 0.050 Uiso 1 1 d D . . . .
C11 C 1.180161 0.397361 1.076099 0.050 Uiso 1 1 d D . . . .
H11 H 1.216716 0.413635 1.155069 0.060 Uiso 1 1 calc R . . . .
C12 C 1.277220 0.435989 1.014851 0.050 Uiso 1 1 d D . . . .
H12 H 1.377208 0.477110 1.050271 0.060 Uiso 1 1 calc R . . . .
C13 C 1.218689 0.410629 0.898321 0.050 Uiso 1 1 d D . . . .
H13 H 1.282147 0.435763 0.854894 0.060 Uiso 1 1 calc R . . . .
C14 C 1.071520 0.350161 0.842360 0.050 Uiso 1 1 d D . . . .
H14 H 1.035019 0.334263 0.763403 0.060 Uiso 1 1 calc R . . . .
C15 C 0.914169 0.023420 0.743429 0.050 Uiso 1 1 d D . . . .
H15 H 1.002349 0.081250 0.791648 0.060 Uiso 1 1 calc R . . . .
C16 C 0.925261 -0.090691 0.678930 0.050 Uiso 1 1 d D . . . .
H16 H 1.014603 -0.110322 0.679800 0.060 Uiso 1 1 calc R . . . .
C17 C 0.789300 -0.172819 0.612810 0.050 Uiso 1 1 d D . . . .
H17 H 0.789694 -0.253114 0.569095 0.060 Uiso 1 1 calc R . . . .
C18 C 0.652680 -0.149110 0.604290 0.050 Uiso 1 1 d D . . . .
H18 H 0.564155 -0.207782 0.557393 0.060 Uiso 1 1 calc R . . . .
C19 C 0.661441 -0.029971 0.672270 0.050 Uiso 1 1 d D . . . .
C20 C 0.394400 -0.048699 0.612341 0.050 Uiso 1 1 d D . . . .
H20 H 0.371909 -0.129767 0.560681 0.060 Uiso 1 1 calc R . . . .
C21 C 0.290740 0.016669 0.631391 0.050 Uiso 1 1 d D . . . .
H21 H 0.193822 -0.022911 0.586403 0.060 Uiso 1 1 calc R . . . .
C22 C 0.313341 0.133780 0.709160 0.050 Uiso 1 1 d D . . . .
H22 H 0.237790 0.169188 0.722990 0.060 Uiso 1 1 calc R . . . .
C23 C 0.461500 0.191761 0.763761 0.050 Uiso 1 1 d D . . . .
H23 H 0.486375 0.279918 0.804917 0.060 Uiso 1 1 calc R . . . .
N24 N 0.577089 0.134500 0.764549 0.050 Uiso 1 1 d D 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 Au2 3.212(6) . ?
Au1 C3 1.981(7) . ?
Au1 C4 1.984(7) . ?
Au2 C2 1.9838(4) . ?
Au2 C2 1.9838(4) 2_766 ?
Au3 C1 1.9805(4) 2_775 ?
Au3 C1 1.9805(4) . ?
Cu1 N3 2.050(16) . ?
Cu1 N5 1.968(7) . ?
Cu1 N6 1.971(10) . ?
Cu1 N7 1.970(12) . ?
Cu1 N24 1.826(6) . ?
N1 C1 1.1492(3) . ?
N2 C2 1.1443(2) . ?
N3 C3 1.1362(3) . ?
N4 C4 1.1475(3) . ?
N5 C10 1.3775(4) . ?
N5 C14 1.3727(3) . ?
N6 C5 1.3813(3) . ?
N6 C9 1.3772(4) . ?
N7 C15 1.3769(3) . ?
N7 C19 1.3773(5) . ?
C8 C19 1.4478(3) . ?
C8 C20 1.3776(4) . ?
C8 N24 1.3842(4) . ?
C5 C6 1.3719(4) . ?
C6 C7 1.3750(4) . ?
C7 C0AA 1.3704(3) . ?
C0AA C9 1.3760(3) . ?
C9 C10 1.4527(3) . ?
C10 C11 1.3816(4) . ?
C11 C12 1.3735(3) . ?
C12 C13 1.3759(4) . ?
C13 C14 1.3766(4) . ?
C15 C16 1.3747(3) . ?
C16 C17 1.3788(5) . ?
C17 C18 1.3802(3) . ?
C18 C19 1.3690(3) . ?
C20 C21 1.3785(3) . ?
C21 C22 1.3808(4) . ?
C22 C23 1.3777(4) . ?
C23 N24 1.3772(3) . ?

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 Au2 86.5(2) . . ?
C3 Au1 C4 172.6(3) . . ?
C4 Au1 Au2 100.83(14) . . ?
Au1 Au2 Au1 180.0 2_766 . ?
C2 Au2 Au1 92.04(18) . . ?
C2 Au2 Au1 87.96(18) . 2_766 ?
C2 Au2 Au1 92.04(18) 2_766 2_766 ?
C2 Au2 Au1 87.96(18) 2_766 . ?
C2 Au2 C2 180.0 . 2_766 ?
C1 Au3 C1 180.0 2_775 . ?
N5 Cu1 N3 97.4(5) . . ?
N5 Cu1 N6 79.1(3) . . ?
N5 Cu1 N7 99.3(5) . . ?
N6 Cu1 N3 139.9(7) . . ?
N7 Cu1 N3 102.2(4) . . ?
N7 Cu1 N6 117.8(9) . . ?
N24 Cu1 N3 86.6(5) . . ?
N24 Cu1 N5 175.3(10) . . ?
N24 Cu1 N6 99.3(4) . . ?
N24 Cu1 N7 77.5(3) . . ?
C3 N3 Cu1 169.48(19) . . ?
C10 N5 Cu1 118.7(3) . . ?
C14 N5 Cu1 117.5(3) . . ?
C14 N5 C10 123.775(18) . . ?
C5 N6 Cu1 123.32(19) . . ?
C9 N6 Cu1 117.07(19) . . ?
C9 N6 C5 119.558(18) . . ?
C15 N7 Cu1 127.7(2) . . ?
C15 N7 C19 112.784(18) . . ?
C19 N7 Cu1 119.5(2) . . ?
C20 C8 C19 121.149(17) . . ?
C20 C8 N24 127.824(19) . . ?
N24 C8 C19 110.812(19) . . ?
N1 C1 Au3 163.607(6) . . ?
N2 C2 Au2 162.391(5) . . ?
N3 C3 Au1 169.3(2) . . ?
N4 C4 Au1 160.3(2) . . ?
C6 C5 N6 119.91(2) . . ?
C5 C6 C7 120.267(18) . . ?
C0AA C7 C6 119.914(18) . . ?
C7 C0AA C9 120.05(2) . . ?
N6 C9 C10 113.844(19) . . ?
C0AA C9 N6 120.148(18) . . ?
C0AA C9 C10 125.933(18) . . ?
N5 C10 C9 111.24(2) . . ?
N5 C10 C11 116.25(2) . . ?
C11 C10 C9 132.485(15) . . ?
C12 C11 C10 123.481(17) . . ?
C11 C12 C13 116.465(19) . . ?
C12 C13 C14 123.720(19) . . ?
N5 C14 C13 116.306(18) . . ?
C16 C15 N7 127.31(2) . . ?
C15 C16 C17 112.55(2) . . ?
C16 C17 C18 127.225(15) . . ?
C19 C18 C17 112.78(2) . . ?
N7 C19 C8 108.324(18) . . ?
C18 C19 N7 127.321(17) . . ?
C18 C19 C8 124.355(18) . . ?
C8 C20 C21 111.904(19) . . ?
C20 C21 C22 127.880(17) . . ?
C23 C22 C21 111.73(2) . . ?
N24 C23 C22 127.626(15) . . ?
C8 N24 Cu1 122.5(3) . . ?
C23 N24 Cu1 122.8(5) . . ?
C23 N24 C8 111.285(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_aucup3              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: low level data for high pressure measurements
;
_vrf_RINTA01_aucup3              
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: low level data for high pressure measurements
;
_vrf_PLAT029_aucup3              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.277 Why?  
RESPONSE: low level data for high pressure measurements
;
_vrf_PLAT201_aucup3              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         29 Report
RESPONSE: Not enouth data for general anisotropic refinement
;
_vrf_PLAT911_aucup3              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.412        745 Report
RESPONSE: low level data for high pressure measurements
;
_vrf_PLAT020_aucup3              
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.162 Report
RESPONSE: low level data for high pressure measurements
;
# end Validation Reply Form
####################################################################### 
# 
# 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_aucup1
_database_code_depnum_ccdc_archive 'CCDC 2078286'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2019-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H15 Au2 Cu N8'
_chemical_formula_sum            'C24 H8 Au2 Cu N8'
_chemical_formula_weight         865.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_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                   9.645(5)
_cell_length_b                   10.125(6)
_cell_length_c                   12.395(6)
_cell_angle_alpha                96.68(5)
_cell_angle_beta                 104.09(5)
_cell_angle_gamma                104.23(5)
_cell_volume                     1117.8(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    263
_cell_measurement_temperature    298.00
_cell_measurement_pressure       1590
_cell_measurement_theta_max      15.926
_cell_measurement_theta_min      1.724
_shelx_estimated_absorpt_T_max   0.283
_shelx_estimated_absorpt_T_min   0.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2633
_diffrn_reflns_av_unetI/netI     0.2691
_diffrn_reflns_Laue_measured_fraction_full 0.207
_diffrn_reflns_Laue_measured_fraction_max 0.207
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            666
_diffrn_reflns_point_group_measured_fraction_full 0.207
_diffrn_reflns_point_group_measured_fraction_max 0.207
_diffrn_reflns_theta_full        15.926
_diffrn_reflns_theta_max         15.926
_diffrn_reflns_theta_min         1.724
_diffrn_ambient_temperature      298.00
_diffrn_ambient_pressure         1590
_diffrn_detector_area_resol_mean 10.2890
_diffrn_measured_fraction_theta_full 0.207
_diffrn_measured_fraction_theta_max 0.207
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                158
_reflns_number_total             224
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         224
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.2352
_refine_ls_R_factor_gt           0.1856
_refine_ls_restrained_S_all      3.326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1079P)²+576.8286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3703
_refine_ls_wR_factor_ref         0.4134
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N4-C4 = N2-C2 = N1-C1
 1.14 with sigma of 0.02
 N3-C3
 1.14 with sigma of 0.02
 Au1-C3 = Au1-C4 = Au2-C2 = Au3-C1
 1.96 with sigma of 0.02
 Au1-N4
 3.11 with sigma of 0.02
 Au2-N2
 3.11 with sigma of 0.02
 Au3-N1
 3.11 with sigma of 0.02
 Au1-N3
 3.11 with sigma of 0.02
 N5-C10 = N5-C14 = C14-C13 = C11-C10 = C12-C11 = C13-C12 = C9-C8 = N6-C9 = N6-
 C5 = C7-C5 = C7-C6
 1.37 with sigma of 0.02
 C6-C8
 1.37 with sigma of 0.02
 N8-C24 = C24-C23 = C23-C22 = C22-C21 = C21-C20 = N8-C20
 1.37 with sigma of 0.02
 N7-C19 = N7-C15 = C16-C15 = C17-C16 = C18-C17 = C19-C18
 1.37 with sigma of 0.02
 C9-C10 = C20-C19
 1.47 with sigma of 0.02
 C8-C11
 3.02 with sigma of 0.02
 C21-C18
 3.02 with sigma of 0.02
 Cu1-N8 = Cu1-N7 = Cu1-N6 = Cu1-N5 = Cu1-N3
 2.01 with sigma of 0.02
 Cu1-C9 = Cu1-C10 = Cu1-C20 = Cu1-C19
 2.84 with sigma of 0.02
 Cu1-C5 = Cu1-C14 = Cu1-C24
 2.96 with sigma of 0.02
 Cu1-C15
 2.96 with sigma of 0.02
 Cu1-C11
 4.17 with sigma of 0.02
 Cu1-C8
 4.17 with sigma of 0.02
 Cu1-C21
 4.17 with sigma of 0.02
 Cu1-C18
 4.17 with sigma of 0.02
 N6-C7
 2.31 with sigma of 0.02
 N6-C8
 2.31 with sigma of 0.02
 C5-C6
 2.31 with sigma of 0.02
 C9-C6
 2.31 with sigma of 0.02
 N5-C11
 2.31 with sigma of 0.02
 N5-C13
 2.31 with sigma of 0.02
 C14-C12
 2.31 with sigma of 0.02
 C10-C12
 2.31 with sigma of 0.02
 N8-C21
 2.31 with sigma of 0.02
 N8-C23
 2.31 with sigma of 0.02
 C24-C22
 2.31 with sigma of 0.02
 C21-C23
 2.31 with sigma of 0.02
 C20-C22
 2.31 with sigma of 0.02
 N7-C18
 2.31 with sigma of 0.02
 C15-C19
 2.31 with sigma of 0.02
 C17-C15
 2.31 with sigma of 0.02
 C16-C18
 2.31 with sigma of 0.02
 N6-C6
 2.71 with sigma of 0.02
 C5-C8
 2.71 with sigma of 0.02
 C7-C9
 2.71 with sigma of 0.02
 C10-C13
 2.71 with sigma of 0.02
 C11-C14
 2.71 with sigma of 0.02
 C12-N5
 2.71 with sigma of 0.02
 N8-C22
 2.71 with sigma of 0.02
 C24-C21
 2.71 with sigma of 0.02
 C23-C20
 2.71 with sigma of 0.02
 N7-C17
 2.71 with sigma of 0.02
 C19-C16
 2.71 with sigma of 0.02
 C15-C18
 2.71 with sigma of 0.02
 N6-C10
 2.37 with sigma of 0.02
 C9-N5
 2.37 with sigma of 0.02
 C15-C10
 4 with sigma of 0.02
 C9-C10
 1.47 with sigma of 0.002
 Cu1-C12
 4.14 with sigma of 0.02
 Cu1-C6
 4.14 with sigma of 0.02
 Au3-C1
 1.94 with sigma of 0.002
 Cu1-Au1
 3.95 with sigma of 0.02
3. Restrained planarity
 C24, N8, C20, C21, C22, C23, C19, C18, C17, C16, C15, N7
 with sigma of 0.1
 C8, C6, C7, C5, N6, C9, C10, N5, C11, C14
 with sigma of 0.1
 C14, C13, C12, C11, C10, N5, C9, N6, C5, C7, C6, C8
 with sigma of 0.1
 Cu1, N5, C10, C11, C12, C13, C14, N6, C9, C8, C6, C7, C5
 with sigma of 0.1
4. Rigid bond restraints
 N5, C14, C13, C12, C11, C10, C9, N6, C5, C7, C6, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C15, C16, C17, C18, C19, C20, N8, C24, C23, C22, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Au2, C2, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3, C3, Au1, C4, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Au3, C1, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C12 \\sim C11 \\sim C10 \\sim N5 \\sim C9 \\sim N6 \\sim C5
\\sim C7 \\sim C6 \\sim C8: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
N8 \\sim C24 \\sim C23 \\sim C22 \\sim C21 \\sim C20 \\sim C19 \\sim C18 \\sim
C17 \\sim C16 \\sim C15 \\sim N7: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Au2 \\sim C2 \\sim N2: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
N3 \\sim C3 \\sim Au1 \\sim C4 \\sim N4: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Au3 \\sim C1 \\sim N1: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
N2 \\sim C2 \\sim Au2 \\sim Au1 \\sim C4 \\sim N4 \\sim C3 \\sim N3 \\sim Cu1
\\sim N5 \\sim C14 \\sim C10 \\sim C9 \\sim N6 \\sim C5 \\sim C7 \\sim C6 \\sim
C8 \\sim C11 \\sim C12 \\sim C13: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
6. Others
 Fixed Uiso: Au1(0.08649) Au2(0.0311) N1(0.05015) N2(0.04888) N3(0.04977)
 N4(0.04944) N5(0.05017) N6(0.0498) N7(0.04994) N8(0.05013) C1(0.05) C2(0.05)
 C3(0.05) C4(0.05) C5(0.05) C6(0.05) C7(0.05) C8(0.05) C9(0.05) C10(0.05)
 C11(0.05) C12(0.05) C13(0.05) C14(0.05) C15(0.05) C16(0.05) C17(0.05)
 C18(0.05) C19(0.05) C20(0.05) C21(0.05) C22(0.05) C23(0.05) C24(0.05)
 Fixed X: N1(0.653901) N2(0.95176) N3(0.719509) N4(0.52484) N5(0.9837)
 N6(0.780709) N7(0.771649) N8(0.55718) C1(0.78556) C2(0.990769) C3(0.711341)
 C4(0.588901) C5(0.65283) C6(0.795589) C7(0.658061) C8(0.93094) C9(0.915509)
 C10(1.034729) C11(1.180429) C12(1.25939) C13(1.22352) C14(1.07918)
 C15(0.895361) C16(0.88703) C17(0.755301) C18(0.631061) C19(0.64283)
 C20(0.51914) C21(0.376809) C22(0.27224) C23(0.31207) C24(0.45391)
 Fixed Y: N1(0.92153) N2(0.778629) N3(0.365841) N4(0.51415) N5(0.321291)
 N6(0.2321) N7(0.05931) N8(0.16454) C1(0.960589) C2(0.67291) C3(0.38877)
 C4(0.501281) C5(0.17782) C6(0.222529) C7(0.17212) C8(0.27817) C9(0.28121)
 C10(0.33293) C11(0.38813) C12(0.425941) C13(0.41986) C14(0.36499) C15(0.0176)
 C16(-0.10215) C17(-0.178069) C18(-0.13631) C19(-0.012171) C20(0.044) C21(-
 0.010331) C22(0.05214) C23(0.17533) C24(0.230439)
 Fixed Z: N1(-0.062491) N2(0.441489) N3(0.734569) N4(0.263381) N5(0.91169)
 N6(0.99821) N7(0.7584) N8(0.76006) C1(-0.017891) C2(0.44039) C3(0.64479)
 C4(0.35215) C5(1.02662) C6(1.202729) C7(1.13356) C8(1.19264) C9(1.07809)
 C10(1.025921) C11(1.083409) C12(1.01117) C13(0.89929) C14(0.848391)
 C15(0.76225) C16(0.69517) C17(0.623961) C18(0.620221) C19(0.68239)
 C20(0.68635) C21(0.620681) C22(0.63464) C23(0.704909) C24(0.770509)
7.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23)
;
_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 0.6669(17) 0.415(2) 0.4997(8) 0.086 Uiso 1 1 d D U . . .
Au2 Au 1.000000 0.500000 0.500000 0.031 Uiso 1 2 d DS TU P . .
Au3 Au 1.000000 1.000000 0.000000 0.076(9) Uiso 1 2 d DS TU P . .
Cu1 Cu 0.7760(8) 0.2472(7) 0.8367(6) 0.088(18) Uiso 1 1 d D U . . .
N1 N 0.653901 0.921530 -0.062491 0.050 Uiso 1 1 d D U . . .
N2 N 0.951760 0.778629 0.441489 0.049 Uiso 1 1 d D U . . .
N3 N 0.719509 0.365841 0.734569 0.050 Uiso 1 1 d D U . . .
N4 N 0.524840 0.514150 0.263381 0.049 Uiso 1 1 d D U . . .
N5 N 0.983700 0.321291 0.911690 0.050 Uiso 1 1 d D U . . .
N6 N 0.780709 0.232100 0.998210 0.050 Uiso 1 1 d D U . . .
N7 N 0.771649 0.059310 0.758400 0.050 Uiso 1 1 d D U . . .
N8 N 0.557180 0.164540 0.760060 0.050 Uiso 1 1 d D U . . .
C1 C 0.785560 0.960589 -0.017891 0.050 Uiso 1 1 d D U . . .
C2 C 0.990769 0.672910 0.440390 0.050 Uiso 1 1 d D U . . .
C3 C 0.711341 0.388770 0.644790 0.050 Uiso 1 1 d D U . . .
C4 C 0.588901 0.501281 0.352150 0.050 Uiso 1 1 d D U . . .
C5 C 0.652830 0.177820 1.026619 0.050 Uiso 1 1 d D U . . .
H5 H 0.562104 0.144885 0.970690 0.060 Uiso 1 1 calc R . . . .
C6 C 0.795589 0.222529 1.202728 0.050 Uiso 1 1 d D U . . .
H6 H 0.797821 0.217661 1.277570 0.060 Uiso 1 1 calc R . . . .
C7 C 0.658061 0.172120 1.133560 0.050 Uiso 1 1 d D U . . .
H7 H 0.574690 0.136737 1.157697 0.060 Uiso 1 1 calc R . . . .
C8 C 0.930940 0.278170 1.192640 0.050 Uiso 1 1 d D U . . .
H8 H 1.019358 0.309245 1.251051 0.060 Uiso 1 1 calc R . . . .
C9 C 0.915509 0.281210 1.078091 0.050 Uiso 1 1 d D U . . .
C10 C 1.034729 0.332930 1.025921 0.050 Uiso 1 1 d D U . . .
C11 C 1.180429 0.388130 1.083408 0.050 Uiso 1 1 d D U . . .
H11 H 1.219859 0.398313 1.161240 0.060 Uiso 1 1 calc R . . . .
C12 C 1.259390 0.425941 1.011169 0.050 Uiso 1 1 d D U . . .
H12 H 1.360779 0.464667 1.046517 0.060 Uiso 1 1 calc R . . . .
C13 C 1.223520 0.419860 0.899290 0.050 Uiso 1 1 d D U . . .
H13 H 1.293123 0.451117 0.860809 0.060 Uiso 1 1 calc R . . . .
C14 C 1.079180 0.364990 0.848391 0.050 Uiso 1 1 d D U . . .
H14 H 1.042677 0.356086 0.770404 0.060 Uiso 1 1 calc R . . . .
C15 C 0.895361 0.017600 0.762250 0.050 Uiso 1 1 d D U . . .
H15 H 0.986703 0.071073 0.811037 0.060 Uiso 1 1 calc R . . . .
C16 C 0.887030 -0.102150 0.695170 0.050 Uiso 1 1 d D U . . .
H16 H 0.972073 -0.131147 0.698675 0.060 Uiso 1 1 calc R . . . .
C17 C 0.755301 -0.178069 0.623961 0.050 Uiso 1 1 d D U . . .
H17 H 0.749091 -0.259324 0.577149 0.060 Uiso 1 1 calc R . . . .
C18 C 0.631061 -0.136310 0.620221 0.050 Uiso 1 1 d D U . . .
H18 H 0.538405 -0.192322 0.575373 0.060 Uiso 1 1 calc R . . . .
C19 C 0.642830 -0.012171 0.682390 0.050 Uiso 1 1 d D U . . .
C20 C 0.519140 0.044000 0.686350 0.050 Uiso 1 1 d D U . . .
C21 C 0.376809 -0.010331 0.620681 0.050 Uiso 1 1 d D U . . .
H21 H 0.351196 -0.090266 0.566239 0.060 Uiso 1 1 calc R . . . .
C22 C 0.272240 0.052140 0.634640 0.050 Uiso 1 1 d D U . . .
H22 H 0.172501 0.010006 0.595645 0.060 Uiso 1 1 calc R . . . .
C23 C 0.312070 0.175330 0.704909 0.050 Uiso 1 1 d D U . . .
H23 H 0.241516 0.222729 0.708289 0.060 Uiso 1 1 calc R . . . .
C24 C 0.453910 0.230439 0.770509 0.050 Uiso 1 1 d D 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 Au1 4.01(4) 2_666 ?
Au1 Au2 3.114(17) . ?
Au1 C2 3.554(19) 2_766 ?
Au1 C3 1.810(8) . ?
Au2 C2 1.9911(11) 2_766 ?
Au2 C2 1.9911(11) . ?
Au2 C3 3.6881(19) . ?
Au2 C3 3.6881(19) 2_766 ?
Au3 C1 1.9587(11) . ?
Au3 C1 1.9587(11) 2_775 ?
Cu1 N3 1.919(8) . ?
Cu1 N5 1.906(7) . ?
Cu1 N6 2.016(8) . ?
Cu1 N7 2.018(7) . ?
Cu1 N8 2.007(7) . ?
N1 C1 1.1979(9) . ?
N2 C2 1.2185(7) . ?
N3 C3 1.1510(6) . ?
N4 C4 1.1625(7) . ?
N5 C10 1.3617(8) . ?
N5 C14 1.3754(7) . ?
N6 C5 1.3677(8) . ?
N6 C9 1.3634(11) . ?
N7 C15 1.3524(7) . ?
N7 C19 1.3358(11) . ?
N8 C20 1.3476(10) . ?
N8 C24 1.3504(7) . ?
C5 C7 1.3227(6) . ?
C6 C7 1.3292(10) . ?
C6 C8 1.3310(8) . ?
C8 C9 1.3959(7) . ?
C9 C10 1.4695(8) . ?
C10 C11 1.3523(10) . ?
C11 C12 1.3404(7) . ?
C12 C13 1.3351(7) . ?
C13 C14 1.3249(10) . ?
C15 C16 1.3612(9) . ?
C16 C17 1.3417(11) . ?
C17 C18 1.3577(7) . ?
C18 C19 1.3596(9) . ?
C19 C20 1.4507(7) . ?
C20 C21 1.3528(10) . ?
C21 C22 1.3492(7) . ?
C22 C23 1.3456(10) . ?
C23 C24 1.3497(11) . ?

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
Au1 Au1 Cu1 107.5(4) 2_666 . ?
Au2 Au1 Au1 139.7(8) . 2_666 ?
Au2 Au1 Cu1 92.5(3) . . ?
Au2 Au1 N4 98.2(3) . . ?
Au2 Au1 C2 33.9(2) . 2_766 ?
Au2 Au1 C4 142.7(5) . 2_666 ?
Au2 Au1 C18 135.8(7) . 2_656 ?
N3 Au1 Au1 96.6(6) . 2_666 ?
N3 Au1 Au2 96.7(4) . . ?
N3 Au1 Cu1 13.22(19) . . ?
N3 Au1 N4 160.6(8) . . ?
N3 Au1 C2 75.1(3) . 2_766 ?
N3 Au1 C4 64.4(3) . 2_666 ?
N3 Au1 C18 97.5(4) . 2_656 ?
N4 Au1 Au1 64.0(3) . 2_666 ?
N4 Au1 Cu1 169.3(5) . . ?
N4 Au1 C2 123.7(4) . 2_766 ?
N4 Au1 C4 96.3(5) . 2_666 ?
N4 Au1 C18 80.3(3) . 2_656 ?
C2 Au1 Au1 165.9(7) 2_766 2_666 ?
C2 Au1 Cu1 66.1(2) 2_766 . ?
C2 Au1 C4 138.9(3) 2_766 2_666 ?
C3 Au1 Au1 99.2(8) . 2_666 ?
C3 Au1 Au2 93.2(6) . . ?
C3 Au1 Cu1 13.0(4) . . ?
C3 Au1 N3 3.52(19) . . ?
C3 Au1 N4 162.9(11) . . ?
C3 Au1 C2 72.1(5) . 2_766 ?
C3 Au1 C4 160.4(13) . . ?
C3 Au1 C4 67.1(5) . 2_666 ?
C3 Au1 C18 100.4(6) . 2_656 ?
C4 Au1 Au1 63.6(5) . 2_666 ?
C4 Au1 Au1 32.5(2) 2_666 2_666 ?
C4 Au1 Au2 95.0(4) . . ?
C4 Au1 Cu1 75.0(2) 2_666 . ?
C4 Au1 Cu1 171.1(8) . . ?
C4 Au1 N3 159.0(10) . . ?
C4 Au1 N4 5.92(15) . . ?
C4 Au1 C2 122.6(6) . 2_766 ?
C4 Au1 C4 96.1(7) . 2_666 ?
C4 Au1 C18 86.0(4) . 2_656 ?
C18 Au1 Au1 79.3(4) 2_656 2_666 ?
C18 Au1 Cu1 92.0(3) 2_656 . ?
C18 Au1 C2 112.7(6) 2_656 2_766 ?
C18 Au1 C4 80.6(3) 2_656 2_666 ?
Au1 Au2 Au1 180.0 2_766 . ?
Au1 Au2 C3 29.35(15) . . ?
Au1 Au2 C3 29.35(15) 2_766 2_766 ?
Au1 Au2 C3 150.65(15) 2_766 . ?
Au1 Au2 C3 150.65(15) . 2_766 ?
N2 Au2 Au1 93.2(4) . 2_766 ?
N2 Au2 Au1 86.8(4) . . ?
N2 Au2 Au1 93.2(4) 2_766 . ?
N2 Au2 Au1 86.8(4) 2_766 2_766 ?
N2 Au2 N2 180.0 2_766 . ?
N2 Au2 C3 101.85(4) . . ?
N2 Au2 C3 78.15(4) 2_766 . ?
N2 Au2 C3 78.15(4) . 2_766 ?
N2 Au2 C3 101.85(4) 2_766 2_766 ?
C2 Au2 Au1 94.7(3) . . ?
C2 Au2 Au1 85.3(3) . 2_766 ?
C2 Au2 Au1 85.3(3) 2_766 . ?
C2 Au2 Au1 94.7(3) 2_766 2_766 ?
C2 Au2 N2 168.755(9) 2_766 . ?
C2 Au2 N2 168.754(9) . 2_766 ?
C2 Au2 N2 11.246(9) . . ?
C2 Au2 N2 11.245(9) 2_766 2_766 ?
C2 Au2 C2 180.0 . 2_766 ?
C2 Au2 C3 112.42(4) 2_766 2_766 ?
C2 Au2 C3 67.58(4) . 2_766 ?
C2 Au2 C3 112.42(4) . . ?
C2 Au2 C3 67.58(4) 2_766 . ?
C3 Au2 C3 180.0 2_766 . ?
Cu1 Au3 Cu1 180.0 2_766 1_564 ?
N1 Au3 Cu1 120.25(12) 2_775 1_564 ?
N1 Au3 Cu1 59.75(12) 2_775 2_766 ?
N1 Au3 Cu1 59.75(12) . 1_564 ?
N1 Au3 Cu1 120.25(12) . 2_766 ?
N1 Au3 N1 180.0 . 2_775 ?
N1 Au3 N5 86.40(5) 2_775 2_766 ?
N1 Au3 N5 93.60(5) 2_775 1_564 ?
N1 Au3 N5 93.60(5) . 2_766 ?
N1 Au3 N5 86.40(5) . 1_564 ?
N1 Au3 N6 126.49(4) 2_775 1_564 ?
N1 Au3 N6 126.49(4) . 2_766 ?
N1 Au3 N6 53.51(4) 2_775 2_766 ?
N1 Au3 N6 53.51(4) . 1_564 ?
N1 Au3 N7 55.01(4) 2_775 2_766 ?
N1 Au3 N7 124.99(4) . 2_766 ?
N1 Au3 N7 55.01(4) . 1_564 ?
N1 Au3 N7 124.99(4) 2_775 1_564 ?
N1 Au3 C8 102.85(6) . 2_766 ?
N1 Au3 C8 77.15(6) . 1_564 ?
N1 Au3 C8 102.85(6) 2_775 1_564 ?
N1 Au3 C8 77.15(6) 2_775 2_766 ?
N1 Au3 C9 73.56(6) 2_775 2_766 ?
N1 Au3 C9 106.44(6) 2_775 1_564 ?
N1 Au3 C9 106.44(6) . 2_766 ?
N1 Au3 C9 73.56(6) . 1_564 ?
N1 Au3 C10 86.87(6) . 2_766 ?
N1 Au3 C10 93.13(6) . 1_564 ?
N1 Au3 C10 86.87(6) 2_775 1_564 ?
N1 Au3 C10 93.13(6) 2_775 2_766 ?
N1 Au3 C16 103.41(6) . 2_766 ?
N1 Au3 C16 76.59(6) . 1_564 ?
N1 Au3 C16 103.41(6) 2_775 1_564 ?
N1 Au3 C16 76.59(6) 2_775 2_766 ?
N5 Au3 Cu1 152.24(11) 2_766 1_564 ?
N5 Au3 Cu1 27.76(11) 2_766 2_766 ?
N5 Au3 Cu1 152.24(11) 1_564 2_766 ?
N5 Au3 Cu1 27.76(10) 1_564 1_564 ?
N5 Au3 N5 180.0 1_564 2_766 ?
N5 Au3 C8 119.61(4) 2_766 1_564 ?
N5 Au3 C8 60.39(4) 1_564 1_564 ?
N5 Au3 C8 119.61(4) 1_564 2_766 ?
N5 Au3 C8 60.39(4) 2_766 2_766 ?
N5 Au3 C16 101.77(5) 2_766 1_564 ?
N5 Au3 C16 101.77(5) 1_564 2_766 ?
N5 Au3 C16 78.23(5) 1_564 1_564 ?
N5 Au3 C16 78.23(5) 2_766 2_766 ?
N6 Au3 Cu1 150.48(12) 2_766 1_564 ?
N6 Au3 Cu1 29.52(12) 1_564 1_564 ?
N6 Au3 Cu1 150.48(12) 1_564 2_766 ?
N6 Au3 Cu1 29.52(12) 2_766 2_766 ?
N6 Au3 N5 139.05(3) 1_564 2_766 ?
N6 Au3 N5 40.95(3) 2_766 2_766 ?
N6 Au3 N5 139.05(3) 2_766 1_564 ?
N6 Au3 N5 40.95(3) 1_564 1_564 ?
N6 Au3 N6 180.0 2_766 1_564 ?
N6 Au3 C8 38.48(3) 1_564 1_564 ?
N6 Au3 C8 141.52(3) 1_564 2_766 ?
N6 Au3 C8 141.52(3) 2_766 1_564 ?
N6 Au3 C8 38.48(3) 2_766 2_766 ?
N6 Au3 C16 93.92(5) 2_766 2_766 ?
N6 Au3 C16 86.08(5) 1_564 2_766 ?
N6 Au3 C16 93.92(5) 1_564 1_564 ?
N6 Au3 C16 86.08(5) 2_766 1_564 ?
N7 Au3 Cu1 29.52(9) 1_564 1_564 ?
N7 Au3 Cu1 150.48(9) 1_564 2_766 ?
N7 Au3 Cu1 29.52(9) 2_766 2_766 ?
N7 Au3 Cu1 150.48(9) 2_766 1_564 ?
N7 Au3 N5 129.35(5) 2_766 1_564 ?
N7 Au3 N5 129.35(5) 1_564 2_766 ?
N7 Au3 N5 50.65(5) 1_564 1_564 ?
N7 Au3 N5 50.65(5) 2_766 2_766 ?
N7 Au3 N6 55.16(4) 1_564 1_564 ?
N7 Au3 N6 55.16(4) 2_766 2_766 ?
N7 Au3 N6 124.84(4) 1_564 2_766 ?
N7 Au3 N6 124.84(4) 2_766 1_564 ?
N7 Au3 N7 180.0 1_564 2_766 ?
N7 Au3 C8 93.33(5) 2_766 2_766 ?
N7 Au3 C8 86.67(5) 2_766 1_564 ?
N7 Au3 C8 93.33(5) 1_564 1_564 ?
N7 Au3 C8 86.67(5) 1_564 2_766 ?
N7 Au3 C16 38.77(3) 2_766 2_766 ?
N7 Au3 C16 38.77(3) 1_564 1_564 ?
N7 Au3 C16 141.23(3) 1_564 2_766 ?
N7 Au3 C16 141.23(3) 2_766 1_564 ?
C1 Au3 Cu1 118.42(12) . 2_766 ?
C1 Au3 Cu1 61.58(12) 2_775 2_766 ?
C1 Au3 Cu1 118.42(12) 2_775 1_564 ?
C1 Au3 Cu1 61.58(12) . 1_564 ?
C1 Au3 N1 172.263(6) 2_775 . ?
C1 Au3 N1 7.737(6) 2_775 2_775 ?
C1 Au3 N1 172.263(6) . 2_775 ?
C1 Au3 N1 7.737(6) . . ?
C1 Au3 N5 93.12(5) . 2_766 ?
C1 Au3 N5 86.88(5) . 1_564 ?
C1 Au3 N5 86.88(5) 2_775 2_766 ?
C1 Au3 N5 93.12(5) 2_775 1_564 ?
C1 Au3 N6 50.81(4) 2_775 2_766 ?
C1 Au3 N6 129.19(4) . 2_766 ?
C1 Au3 N6 129.19(4) 2_775 1_564 ?
C1 Au3 N6 50.81(4) . 1_564 ?
C1 Au3 N7 60.77(4) 2_775 2_766 ?
C1 Au3 N7 119.23(4) . 2_766 ?
C1 Au3 N7 60.77(4) . 1_564 ?
C1 Au3 N7 119.23(4) 2_775 1_564 ?
C1 Au3 C1 180.0 2_775 . ?
C1 Au3 C8 109.30(6) 2_775 1_564 ?
C1 Au3 C8 70.70(6) . 1_564 ?
C1 Au3 C8 109.30(6) . 2_766 ?
C1 Au3 C8 70.70(6) 2_775 2_766 ?
C1 Au3 C9 69.20(5) . 1_564 ?
C1 Au3 C9 69.20(5) 2_775 2_766 ?
C1 Au3 C9 110.80(5) . 2_766 ?
C1 Au3 C9 110.80(5) 2_775 1_564 ?
C1 Au3 C10 89.28(5) 2_775 1_564 ?
C1 Au3 C10 89.28(5) . 2_766 ?
C1 Au3 C10 90.72(5) . 1_564 ?
C1 Au3 C10 90.72(5) 2_775 2_766 ?
C1 Au3 C15 80.01(5) . 1_564 ?
C1 Au3 C15 80.01(5) 2_775 2_766 ?
C1 Au3 C15 99.99(5) 2_775 1_564 ?
C1 Au3 C15 99.99(5) . 2_766 ?
C1 Au3 C16 84.26(6) 2_775 2_766 ?
C1 Au3 C16 95.74(6) 2_775 1_564 ?
C1 Au3 C16 95.74(6) . 2_766 ?
C1 Au3 C16 84.26(6) . 1_564 ?
C8 Au3 Cu1 114.74(11) 2_766 1_564 ?
C8 Au3 Cu1 114.74(11) 1_564 2_766 ?
C8 Au3 Cu1 65.26(11) 1_564 1_564 ?
C8 Au3 Cu1 65.26(11) 2_766 2_766 ?
C8 Au3 C8 180.0 2_766 1_564 ?
C9 Au3 Cu1 135.13(10) 1_564 2_766 ?
C9 Au3 Cu1 135.13(10) 2_766 1_564 ?
C9 Au3 Cu1 44.87(10) 1_564 1_564 ?
C9 Au3 Cu1 44.87(10) 2_766 2_766 ?
C9 Au3 N5 40.09(3) 1_564 1_564 ?
C9 Au3 N5 40.09(3) 2_766 2_766 ?
C9 Au3 N5 139.91(3) 1_564 2_766 ?
C9 Au3 N5 139.91(3) 2_766 1_564 ?
C9 Au3 N6 157.25(2) 1_564 2_766 ?
C9 Au3 N6 157.25(2) 2_766 1_564 ?
C9 Au3 N6 22.75(2) 2_766 2_766 ?
C9 Au3 N6 22.75(2) 1_564 1_564 ?
C9 Au3 N7 73.98(5) 1_564 1_564 ?
C9 Au3 N7 106.02(5) 2_766 1_564 ?
C9 Au3 N7 73.98(5) 2_766 2_766 ?
C9 Au3 N7 106.02(5) 1_564 2_766 ?
C9 Au3 C8 158.654(17) 2_766 1_564 ?
C9 Au3 C8 158.654(17) 1_564 2_766 ?
C9 Au3 C8 21.346(16) 2_766 2_766 ?
C9 Au3 C8 21.346(16) 1_564 1_564 ?
C9 Au3 C9 180.0 2_766 1_564 ?
C9 Au3 C10 26.01(2) 2_766 2_766 ?
C9 Au3 C10 153.99(2) 2_766 1_564 ?
C9 Au3 C10 153.99(2) 1_564 2_766 ?
C9 Au3 C10 26.01(2) 1_564 1_564 ?
C9 Au3 C16 111.36(5) 1_564 1_564 ?
C9 Au3 C16 68.64(5) 2_766 1_564 ?
C9 Au3 C16 68.64(5) 1_564 2_766 ?
C9 Au3 C16 111.36(5) 2_766 2_766 ?
C10 Au3 Cu1 43.72(10) 2_766 2_766 ?
C10 Au3 Cu1 136.28(10) 1_564 2_766 ?
C10 Au3 Cu1 136.28(10) 2_766 1_564 ?
C10 Au3 Cu1 43.72(10) 1_564 1_564 ?
C10 Au3 N5 22.363(19) 1_564 1_564 ?
C10 Au3 N5 157.637(19) 2_766 1_564 ?
C10 Au3 N5 157.637(19) 1_564 2_766 ?
C10 Au3 N5 22.363(19) 2_766 2_766 ?
C10 Au3 N6 39.91(3) 2_766 2_766 ?
C10 Au3 N6 140.09(3) 2_766 1_564 ?
C10 Au3 N6 140.09(3) 1_564 2_766 ?
C10 Au3 N6 39.91(3) 1_564 1_564 ?
C10 Au3 N7 108.84(6) 1_564 2_766 ?
C10 Au3 N7 71.16(6) 2_766 2_766 ?
C10 Au3 N7 108.84(6) 2_766 1_564 ?
C10 Au3 N7 71.16(6) 1_564 1_564 ?
C10 Au3 C8 41.98(3) 2_766 2_766 ?
C10 Au3 C8 138.02(3) 1_564 2_766 ?
C10 Au3 C8 41.98(3) 1_564 1_564 ?
C10 Au3 C8 138.02(3) 2_766 1_564 ?
C10 Au3 C10 180.0 2_766 1_564 ?
C10 Au3 C16 100.54(5) 1_564 1_564 ?
C10 Au3 C16 100.54(5) 2_766 2_766 ?
C10 Au3 C16 79.46(5) 1_564 2_766 ?
C10 Au3 C16 79.46(5) 2_766 1_564 ?
C15 Au3 Cu1 46.82(11) 2_766 2_766 ?
C15 Au3 Cu1 46.82(11) 1_564 1_564 ?
C15 Au3 Cu1 133.18(11) 1_564 2_766 ?
C15 Au3 Cu1 133.18(11) 2_766 1_564 ?
C15 Au3 N1 106.79(5) 2_766 . ?
C15 Au3 N1 73.21(5) 1_564 . ?
C15 Au3 N1 73.21(5) 2_766 2_775 ?
C15 Au3 N1 106.79(5) 1_564 2_775 ?
C15 Au3 N5 57.95(5) 2_766 2_766 ?
C15 Au3 N5 122.05(5) 2_766 1_564 ?
C15 Au3 N5 122.05(5) 1_564 2_766 ?
C15 Au3 N5 57.95(5) 1_564 1_564 ?
C15 Au3 N6 75.47(4) 2_766 2_766 ?
C15 Au3 N6 104.53(4) 2_766 1_564 ?
C15 Au3 N6 104.53(4) 1_564 2_766 ?
C15 Au3 N6 75.47(4) 1_564 1_564 ?
C15 Au3 N7 22.367(18) 2_766 2_766 ?
C15 Au3 N7 22.367(18) 1_564 1_564 ?
C15 Au3 N7 157.633(18) 1_564 2_766 ?
C15 Au3 N7 157.633(18) 2_766 1_564 ?
C15 Au3 C8 68.04(4) 2_766 1_564 ?
C15 Au3 C8 111.96(4) 2_766 2_766 ?
C15 Au3 C8 111.96(4) 1_564 1_564 ?
C15 Au3 C8 68.04(4) 1_564 2_766 ?
C15 Au3 C9 91.04(5) 2_766 2_766 ?
C15 Au3 C9 88.96(5) 2_766 1_564 ?
C15 Au3 C9 91.04(5) 1_564 1_564 ?
C15 Au3 C9 88.96(5) 1_564 2_766 ?
C15 Au3 C10 99.68(6) 2_766 1_564 ?
C15 Au3 C10 80.32(6) 1_564 1_564 ?
C15 Au3 C10 80.32(6) 2_766 2_766 ?
C15 Au3 C10 99.68(6) 1_564 2_766 ?
C15 Au3 C15 180.0 2_766 1_564 ?
C15 Au3 C16 159.276(16) 1_564 2_766 ?
C15 Au3 C16 159.276(16) 2_766 1_564 ?
C15 Au3 C16 20.724(16) 1_564 1_564 ?
C15 Au3 C16 20.724(16) 2_766 2_766 ?
C16 Au3 Cu1 113.38(11) 1_564 2_766 ?
C16 Au3 Cu1 113.38(11) 2_766 1_564 ?
C16 Au3 Cu1 66.62(11) 2_766 2_766 ?
C16 Au3 Cu1 66.62(11) 1_564 1_564 ?
C16 Au3 C8 131.78(4) 2_766 2_766 ?
C16 Au3 C8 48.22(4) 2_766 1_564 ?
C16 Au3 C8 48.22(4) 1_564 2_766 ?
C16 Au3 C8 131.78(4) 1_564 1_564 ?
C16 Au3 C16 180.0 2_766 1_564 ?
Au3 Cu1 Au1 143.8(3) 1_546 . ?
N1 Cu1 Au1 137.3(3) 1_546 . ?
N1 Cu1 Au3 46.78(9) 1_546 1_546 ?
N1 Cu1 C12 118.5(2) 1_546 2_767 ?
N3 Cu1 Au1 20.6(3) . . ?
N3 Cu1 Au3 161.3(4) . 1_546 ?
N3 Cu1 N1 145.8(3) . 1_546 ?
N3 Cu1 N6 136.3(4) . . ?
N3 Cu1 N7 113.8(3) . . ?
N3 Cu1 N8 73.5(2) . . ?
N3 Cu1 C1 164.3(3) . 1_546 ?
N3 Cu1 C3 13.11(9) . . ?
N3 Cu1 C5 126.8(3) . . ?
N3 Cu1 C9 136.0(3) . . ?
N3 Cu1 C10 123.7(3) . . ?
N3 Cu1 C11 54.74(17) . 2_767 ?
N3 Cu1 C12 68.0(2) . 2_767 ?
N3 Cu1 C14 89.7(3) . . ?
N3 Cu1 C15 120.3(3) . . ?
N3 Cu1 C19 98.1(2) . . ?
N3 Cu1 C20 83.3(2) . . ?
N3 Cu1 C24 64.6(2) . . ?
N5 Cu1 Au1 109.0(4) . . ?
N5 Cu1 Au3 60.97(19) . 1_546 ?
N5 Cu1 N1 105.9(3) . 1_546 ?
N5 Cu1 N3 108.1(4) . . ?
N5 Cu1 N6 78.6(2) . . ?
N5 Cu1 N7 100.4(3) . . ?
N5 Cu1 N8 178.3(5) . . ?
N5 Cu1 C1 87.1(2) . 1_546 ?
N5 Cu1 C3 106.9(3) . . ?
N5 Cu1 C5 101.9(3) . . ?
N5 Cu1 C9 54.02(17) . . ?
N5 Cu1 C10 24.44(10) . . ?
N5 Cu1 C11 76.7(2) . 2_767 ?
N5 Cu1 C12 85.0(2) . 2_767 ?
N5 Cu1 C14 25.23(13) . . ?
N5 Cu1 C15 78.3(2) . . ?
N5 Cu1 C19 124.9(3) . . ?
N5 Cu1 C20 154.3(4) . . ?
N5 Cu1 C24 158.4(3) . . ?
N6 Cu1 Au1 156.5(4) . . ?
N6 Cu1 Au3 59.51(18) . 1_546 ?
N6 Cu1 N1 54.69(19) . 1_546 ?
N6 Cu1 N7 106.8(4) . . ?
N6 Cu1 C1 49.25(17) . 1_546 ?
N6 Cu1 C3 149.4(3) . . ?
N6 Cu1 C5 23.27(12) . . ?
N6 Cu1 C9 24.60(8) . . ?
N6 Cu1 C10 54.16(15) . . ?
N6 Cu1 C11 87.2(2) . 2_767 ?
N6 Cu1 C12 69.8(2) . 2_767 ?
N6 Cu1 C14 103.8(2) . . ?
N6 Cu1 C15 103.4(3) . . ?
N6 Cu1 C19 113.3(3) . . ?
N6 Cu1 C20 109.5(3) . . ?
N6 Cu1 C24 93.1(3) . . ?
N7 Cu1 Au1 93.8(4) . . ?
N7 Cu1 Au3 57.91(18) . 1_546 ?
N7 Cu1 N1 55.97(19) . 1_546 ?
N7 Cu1 C1 57.59(19) . 1_546 ?
N7 Cu1 C3 101.8(3) . . ?
N7 Cu1 C5 102.3(3) . . ?
N7 Cu1 C9 109.2(3) . . ?
N7 Cu1 C10 106.5(3) . . ?
N7 Cu1 C11 165.0(4) . 2_767 ?
N7 Cu1 C12 173.0(4) . 2_767 ?
N7 Cu1 C14 93.0(3) . . ?
N7 Cu1 C15 22.20(10) . . ?
N7 Cu1 C19 24.93(8) . . ?
N7 Cu1 C20 53.99(15) . . ?
N7 Cu1 C24 101.0(2) . . ?
N8 Cu1 Au1 72.5(3) . . ?
N8 Cu1 Au3 117.4(3) . 1_546 ?
N8 Cu1 N1 72.4(2) . 1_546 ?
N8 Cu1 N6 100.3(4) . . ?
N8 Cu1 N7 78.7(2) . . ?
N8 Cu1 C1 91.3(3) . 1_546 ?
N8 Cu1 C3 74.7(2) . . ?
N8 Cu1 C5 77.0(3) . . ?
N8 Cu1 C9 124.9(4) . . ?
N8 Cu1 C10 154.4(4) . . ?
N8 Cu1 C11 104.4(3) . 2_767 ?
N8 Cu1 C12 95.7(3) . 2_767 ?
N8 Cu1 C14 155.9(4) . . ?
N8 Cu1 C15 100.9(2) . . ?
N8 Cu1 C19 54.39(16) . . ?
N8 Cu1 C20 25.08(9) . . ?
N8 Cu1 C24 22.35(10) . . ?
C1 Cu1 Au1 149.9(3) 1_546 . ?
C1 Cu1 Au3 28.61(6) 1_546 1_546 ?
C1 Cu1 N1 18.88(5) 1_546 1_546 ?
C1 Cu1 C11 136.0(2) 1_546 2_767 ?
C1 Cu1 C12 118.8(2) 1_546 2_767 ?
C3 Cu1 Au1 8.0(3) . . ?
C3 Cu1 Au3 149.7(3) . 1_546 ?
C3 Cu1 N1 143.3(2) . 1_546 ?
C3 Cu1 C1 157.6(2) . 1_546 ?
C3 Cu1 C5 138.1(3) . . ?
C3 Cu1 C11 65.74(15) . 2_767 ?
C3 Cu1 C12 80.63(17) . 2_767 ?
C3 Cu1 C15 107.1(3) . . ?
C3 Cu1 C24 70.70(16) . . ?
C5 Cu1 Au1 141.8(3) . . ?
C5 Cu1 Au3 71.75(16) . 1_546 ?
C5 Cu1 N1 46.41(12) . 1_546 ?
C5 Cu1 C1 50.72(13) . 1_546 ?
C5 Cu1 C11 92.6(2) . 2_767 ?
C5 Cu1 C12 72.07(16) . 2_767 ?
C5 Cu1 C15 108.1(2) . . ?
C5 Cu1 C24 71.3(2) . . ?
C9 Cu1 Au1 152.9(3) . . ?
C9 Cu1 Au3 52.15(12) . 1_546 ?
C9 Cu1 N1 69.49(17) . 1_546 ?
C9 Cu1 C1 56.66(14) . 1_546 ?
C9 Cu1 C3 145.8(3) . . ?
C9 Cu1 C5 47.86(13) . . ?
C9 Cu1 C11 81.27(16) . 2_767 ?
C9 Cu1 C12 70.36(15) . 2_767 ?
C9 Cu1 C15 96.8(2) . . ?
C9 Cu1 C24 115.7(3) . . ?
C10 Cu1 Au1 130.7(3) . . ?
C10 Cu1 Au3 52.69(12) . 1_546 ?
C10 Cu1 N1 89.5(2) . 1_546 ?
C10 Cu1 C1 72.01(16) . 1_546 ?
C10 Cu1 C3 126.7(3) . . ?
C10 Cu1 C5 77.43(19) . . ?
C10 Cu1 C9 29.57(7) . . ?
C10 Cu1 C11 77.18(16) . 2_767 ?
C10 Cu1 C12 76.74(15) . 2_767 ?
C10 Cu1 C15 86.6(2) . . ?
C10 Cu1 C19 130.5(3) . . ?
C10 Cu1 C20 152.9(3) . . ?
C10 Cu1 C24 141.9(3) . . ?
C11 Cu1 Au1 73.6(3) 2_767 . ?
C11 Cu1 Au3 129.33(17) 2_767 1_546 ?
C11 Cu1 N1 139.0(2) 2_767 1_546 ?
C11 Cu1 C12 20.89(4) 2_767 2_767 ?
C12 Cu1 Au1 88.5(3) 2_767 . ?
C12 Cu1 Au3 122.44(18) 2_767 1_546 ?
C14 Cu1 Au1 85.7(3) . . ?
C14 Cu1 Au3 74.83(16) . 1_546 ?
C14 Cu1 N1 121.4(2) . 1_546 ?
C14 Cu1 C1 103.4(2) . 1_546 ?
C14 Cu1 C3 85.1(2) . . ?
C14 Cu1 C5 127.1(2) . . ?
C14 Cu1 C9 79.24(17) . . ?
C14 Cu1 C10 49.67(12) . . ?
C14 Cu1 C11 78.24(17) . 2_767 ?
C14 Cu1 C12 93.80(18) . 2_767 ?
C14 Cu1 C15 72.28(19) . . ?
C14 Cu1 C19 113.2(3) . . ?
C14 Cu1 C20 138.3(3) . . ?
C14 Cu1 C24 153.9(3) . . ?
C15 Cu1 Au1 99.9(3) . . ?
C15 Cu1 Au3 45.40(10) . 1_546 ?
C15 Cu1 N1 64.23(14) . 1_546 ?
C15 Cu1 C1 57.62(13) . 1_546 ?
C15 Cu1 C11 150.3(3) . 2_767 ?
C15 Cu1 C12 163.0(2) . 2_767 ?
C19 Cu1 Au1 81.2(3) . . ?
C19 Cu1 Au3 79.02(17) . 1_546 ?
C19 Cu1 N1 58.74(14) . 1_546 ?
C19 Cu1 C1 68.88(16) . 1_546 ?
C19 Cu1 C3 88.68(19) . . ?
C19 Cu1 C5 99.3(2) . . ?
C19 Cu1 C9 125.5(3) . . ?
C19 Cu1 C11 151.6(2) . 2_767 ?
C19 Cu1 C12 150.1(2) . 2_767 ?
C19 Cu1 C15 46.79(11) . . ?
C19 Cu1 C20 29.37(7) . . ?
C19 Cu1 C24 76.70(17) . . ?
C20 Cu1 Au1 73.6(2) . . ?
C20 Cu1 Au3 101.2(2) . 1_546 ?
C20 Cu1 N1 64.32(15) . 1_546 ?
C20 Cu1 C1 81.10(18) . 1_546 ?
C20 Cu1 C3 78.96(17) . . ?
C20 Cu1 C5 88.2(2) . . ?
C20 Cu1 C9 131.5(3) . . ?
C20 Cu1 C11 126.9(2) . 2_767 ?
C20 Cu1 C12 120.7(2) . 2_767 ?
C20 Cu1 C15 76.08(17) . . ?
C20 Cu1 C24 47.33(11) . . ?
C24 Cu1 Au1 71.6(3) . . ?
C24 Cu1 Au3 131.2(3) . 1_546 ?
C24 Cu1 N1 84.5(2) . 1_546 ?
C24 Cu1 C1 102.7(2) . 1_546 ?
C24 Cu1 C11 83.02(18) . 2_767 ?
C24 Cu1 C12 73.41(17) . 2_767 ?
C24 Cu1 C15 123.2(2) . . ?
Au3 N1 Cu1 73.47(12) . 1_564 ?
C1 N1 Au3 12.717(11) . . ?
C1 N1 Cu1 76.40(12) . 1_564 ?
C2 N2 Au2 18.584(14) . . ?
Cu1 N3 Au1 146.2(5) . . ?
C3 N3 Au1 5.5(3) . . ?
C3 N3 Cu1 144.7(2) . . ?
C4 N4 Au1 11.1(3) . . ?
Cu1 N5 Au3 91.3(2) . 1_546 ?
C10 N5 Au3 66.17(5) . 1_546 ?
C10 N5 Cu1 120.2(3) . . ?
C10 N5 C14 121.24(4) . . ?
C14 N5 Au3 114.01(4) . 1_546 ?
C14 N5 Cu1 118.6(3) . . ?
Cu1 N6 Au3 91.0(2) . 1_546 ?
C5 N6 Au3 112.09(4) . 1_546 ?
C5 N6 Cu1 121.1(2) . . ?
C9 N6 Au3 67.38(5) . 1_546 ?
C9 N6 Cu1 117.4(2) . . ?
C9 N6 C5 121.46(4) . . ?
Cu1 N7 Au3 92.6(2) . 1_546 ?
C15 N7 Au3 55.10(4) . 1_546 ?
C15 N7 Cu1 123.5(2) . . ?
C19 N7 Au3 135.71(4) . 1_546 ?
C19 N7 Cu1 115.5(2) . . ?
C19 N7 C15 119.61(4) . . ?
C20 N8 Cu1 115.8(2) . . ?
C20 N8 C24 120.61(5) . . ?
C24 N8 Cu1 123.2(2) . . ?
Au3 C1 Cu1 89.81(13) . 1_564 ?
N1 C1 Au3 159.546(16) . . ?
N1 C1 Cu1 84.72(12) . 1_564 ?
Au2 C2 Au1 60.8(2) . 2_766 ?
N2 C2 Au1 137.0(3) . 2_766 ?
N2 C2 Au2 150.17(2) . . ?
Au1 C3 Au2 57.4(5) . . ?
Au1 C3 Cu1 159.1(7) . . ?
Cu1 C3 Au2 119.24(16) . . ?
N3 C3 Au1 170.9(5) . . ?
N3 C3 Au2 131.56(4) . . ?
N3 C3 Cu1 22.21(15) . . ?
Au1 C4 Au1 83.9(7) . 2_666 ?
N4 C4 Au1 163.0(5) . . ?
N4 C4 Au1 96.57(17) . 2_666 ?
N6 C5 Cu1 35.62(13) . . ?
C7 C5 Cu1 155.66(13) . . ?
C7 C5 N6 120.07(5) . . ?
C7 C6 C8 136.52(3) . . ?
C5 C7 C6 112.57(5) . . ?
C6 C8 Au3 104.87(5) . 1_546 ?
C6 C8 C9 107.27(6) . . ?
C9 C8 Au3 58.06(4) . 1_546 ?
Cu1 C9 Au3 82.98(15) . 1_546 ?
N6 C9 Au3 89.87(6) . 1_546 ?
N6 C9 Cu1 37.99(17) . . ?
N6 C9 C8 122.12(4) . . ?
N6 C9 C10 110.81(4) . . ?
C8 C9 Au3 100.59(5) . 1_546 ?
C8 C9 Cu1 160.09(17) . . ?
C8 C9 C10 127.07(5) . . ?
C10 C9 Au3 77.74(5) . 1_546 ?
C10 C9 Cu1 72.84(17) . . ?
Cu1 C10 Au3 83.60(16) . 1_546 ?
N5 C10 Au3 91.47(6) . 1_546 ?
N5 C10 Cu1 35.39(18) . . ?
N5 C10 C9 112.97(5) . . ?
C9 C10 Au3 76.25(4) . 1_546 ?
C9 C10 Cu1 77.59(19) . . ?
C11 C10 Au3 101.79(6) . 1_546 ?
C11 C10 Cu1 157.75(18) . . ?
C11 C10 N5 122.39(5) . . ?
C11 C10 C9 124.63(4) . . ?
C10 C11 Cu1 104.80(12) . 2_767 ?
C12 C11 Cu1 85.68(15) . 2_767 ?
C12 C11 C10 109.67(4) . . ?
C11 C12 Cu1 73.43(14) . 2_767 ?
C13 C12 Cu1 111.50(13) . 2_767 ?
C13 C12 C11 133.67(4) . . ?
C14 C13 C12 113.49(5) . . ?
N5 C14 Cu1 36.19(15) . . ?
C13 C14 Cu1 155.70(15) . . ?
C13 C14 N5 119.54(4) . . ?
Au3 C15 Cu1 87.78(15) 1_546 . ?
N7 C15 Au3 102.53(5) . 1_546 ?
N7 C15 Cu1 34.32(13) . . ?
N7 C15 C16 120.42(5) . . ?
C16 C15 Au3 110.01(5) . 1_546 ?
C16 C15 Cu1 153.92(12) . . ?
C15 C16 Au3 49.27(4) . 1_546 ?
C17 C16 Au3 130.33(4) . 1_546 ?
C17 C16 C15 119.55(5) . . ?
C16 C17 C18 120.02(4) . . ?
C17 C18 Au1 107.6(4) . 2_656 ?
C17 C18 C19 119.65(5) . . ?
C19 C18 Au1 130.8(4) . 2_656 ?
N7 C19 Cu1 39.55(15) . . ?
N7 C19 C18 120.10(5) . . ?
N7 C19 C20 114.17(5) . . ?
C18 C19 Cu1 159.44(15) . . ?
C18 C19 C20 125.10(5) . . ?
C20 C19 Cu1 75.43(16) . . ?
N8 C20 Cu1 39.14(16) . . ?
N8 C20 C19 114.20(5) . . ?
N8 C20 C21 119.77(5) . . ?
C19 C20 Cu1 75.20(16) . . ?
C21 C20 Cu1 158.06(15) . . ?
C21 C20 C19 125.96(4) . . ?
C22 C21 C20 119.61(4) . . ?
C23 C22 C21 120.09(5) . . ?
C22 C23 C24 120.32(5) . . ?
N8 C24 Cu1 34.42(13) . . ?
C23 C24 Cu1 152.98(13) . . ?
C23 C24 N8 119.24(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_RINTA01_aucup1              
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Poor data for high pressure measurement
;
_vrf_THETM01_aucup1              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Poor data for high pressure measurement
;
_vrf_PLAT020_aucup1              
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.263 Report
RESPONSE: Poor data for high pressure measurement
;
_vrf_PLAT023_aucup1              
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.39 Ang-1 
RESPONSE: Poor data for high pressure measurement
;
_vrf_PLAT029_aucup1              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.207 Why?  
RESPONSE: Poor data for high pressure measurement
;
_vrf_PLAT201_aucup1              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         30 Report
RESPONSE: not enouth data for anisotropic refinement
;
_vrf_PLAT082_aucup1              
;
PROBLEM: High R1 Value ..................................       0.19 Report
RESPONSE: Poor data for high pressure measurement
;
_vrf_PLAT084_aucup1              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: Poor data for high pressure measurement
;
_vrf_PLAT210_aucup1              
;
PROBLEM: No Anisotropic ADP's Found in CIF ..............     Please Check 
RESPONSE: Poor data for high pressure measurement
;
_vrf_PLAT911_aucup1              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.386        588 Report
RESPONSE: Poor data for high pressure measurement
;
# end Validation Reply Form
####################################################################### 
# 
# 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_CuAuHg343k
_database_code_depnum_ccdc_archive 'CCDC 2078283'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2022-02-08 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2019-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 Hg2 N4, Au2 C4 N4, C20 H16 Cu N4'
_chemical_formula_sum            'C28 H16 Au2 Cu Hg2 N12'
_chemical_formula_weight         1379.18
_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 0.0033 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'

_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           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   7.8055(7)
_cell_length_b                   18.3374(16)
_cell_length_c                   22.0881(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3161.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2051
_cell_measurement_temperature    342.9(7)
_cell_measurement_theta_max      22.6970
_cell_measurement_theta_min      3.3920
_shelx_estimated_absorpt_T_max   0.088
_shelx_estimated_absorpt_T_min   0.057
_exptl_absorpt_coefficient_mu    19.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.898
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16520
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.361
_diffrn_reflns_theta_min         3.384
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      342.9(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00 -16.00   1.00   15.03    --  -29.89 -37.00   0.00   76
  2  ω    -56.00  43.00   1.00   15.03    --  -29.89  57.00 150.00   99
  3  ω   -103.00 -66.00   1.00   15.03    --  -29.89 -70.00  -1.41   37
  4  ω    -39.00 -13.00   1.00   15.03    --  -29.89 -70.00-170.03   26
  5  ω    -25.00   1.00   1.00   15.03    --  -29.89 -70.00  -1.41   26
  6  ω      0.00 102.00   1.00   15.03    --   31.14  70.00 -81.82  102
  7  ω     77.00 104.00   1.00   15.03    --   31.14  70.00-173.81   27
  8  ω     15.00  74.00   1.00   15.03    --   31.14  70.00-173.81   59
  9  ω     49.00  79.00   1.00   15.03    --   31.14  57.00 -90.00   30
 10  ω     58.00  84.00   1.00   15.03    --   31.14  70.00  23.30   26
 11  ω      3.00  55.00   1.00   15.03    --   31.14  70.00  23.30   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0824661000
_diffrn_orient_matrix_UB_12      0.0119655000
_diffrn_orient_matrix_UB_13      0.0091416000
_diffrn_orient_matrix_UB_21      -0.0381760000
_diffrn_orient_matrix_UB_22      -0.0263051000
_diffrn_orient_matrix_UB_23      -0.0192951000
_diffrn_orient_matrix_UB_31      0.0007202000
_diffrn_orient_matrix_UB_32      -0.0257291000
_diffrn_orient_matrix_UB_33      0.0239699000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1267
_reflns_number_total             1663
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0818
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C3(0.25) C2(0.25) C4A(0.25) C4B(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C6(H6), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Hg1 Hg 0.23668(6) 0.37920(3) 0.000000 0.04034(17) Uani 1 2 d S T P . .
Au1 Au 0.000000 0.41132(3) -0.250000 0.04900(19) Uani 1 2 d S T P . .
Cu1 Cu -0.500000 0.500000 -0.250000 0.0458(6) Uani 1 4 d S T P . .
N5 N -0.5654(10) 0.4198(4) -0.3041(3) 0.0390(19) Uani 1 1 d . . . . .
N1 N 0.1974(14) 0.3963(6) -0.1290(5) 0.070(3) Uani 1 1 d . . . . .
N4 N -0.0354(19) 0.2599(10) 0.000000 0.083(5) Uani 1 2 d S T P . .
N2 N 0.500000 0.500000 0.000000 0.086(8) Uani 1 4 d S T P . .
C5 C -0.6423(13) 0.4253(6) -0.3576(4) 0.051(3) Uani 1 1 d . . . . .
H5 H -0.659738 0.471513 -0.373925 0.061 Uiso 1 1 calc R . . . .
C9 C -0.5417(12) 0.3535(5) -0.2808(4) 0.043(2) Uani 1 1 d . . . . .
C7 C -0.6756(15) 0.2987(7) -0.3647(5) 0.066(3) Uani 1 1 d . . . . .
H7 H -0.713231 0.257335 -0.385099 0.079 Uiso 1 1 calc R . . . .
C1 C 0.1236(13) 0.4044(5) -0.1737(5) 0.049(3) Uani 1 1 d . . . . .
C6 C -0.6966(15) 0.3658(6) -0.3897(5) 0.059(3) Uani 1 1 d . . . . .
H6 H -0.746705 0.371182 -0.427637 0.071 Uiso 1 1 calc R . . . .
C8 C -0.5997(15) 0.2925(6) -0.3101(4) 0.055(3) Uani 1 1 d . . . . .
H8 H -0.586770 0.246863 -0.292297 0.065 Uiso 1 1 calc R . . . .
N3 N 0.000000 0.500000 0.000000 0.151(16) Uani 1 4 d S T P . .
C3 C 0.084(4) 0.467(2) 0.000000 0.050(9) Uani 0.5 2 d S T P . .
C2 C 0.410(3) 0.4620(19) 0.000000 0.044(8) Uani 0.5 2 d S T P . .
C4A C 0.062(4) 0.3007(15) 0.000000 0.044(7) Uani 0.5 2 d S T P . .
C4B C -0.110(3) 0.2156(15) 0.000000 0.031(6) Uani 0.5 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 C3 2.00(3) . ?
Hg1 C2 2.03(3) . ?
Hg1 C4A 1.98(3) . ?
Hg1 C4B 2.11(3) 7_554 ?
Au1 Au1 3.2524(12) 2_565 ?
Au1 C1 1.946(12) . ?
Au1 C1 1.946(12) 4_554 ?
Cu1 N5 1.962(7) . ?
Cu1 N5 1.962(7) 2_465 ?
Cu1 N5 1.962(7) 3_564 ?
Cu1 N5 1.962(7) 4_454 ?
N5 C5 1.330(12) . ?
N5 C9 1.333(11) . ?
N1 C1 1.153(13) . ?
N4 C4A 1.07(3) . ?
N4 C4B 1.00(3) . ?
N2 C2 0.99(3) . ?
N2 C2 0.99(3) 9_665 ?
C5 C6 1.369(13) . ?
C9 C9 1.51(2) 4_454 ?
C9 C8 1.368(13) . ?
C7 C6 1.359(14) . ?
C7 C8 1.349(14) . ?
N3 C3 0.90(3) 9_565 ?
N3 C3 0.90(3) . ?
C3 C3 1.80(6) 9_565 ?
C2 C2 1.98(6) 9_665 ?

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 Hg1 C2 78.3(14) . . ?
C3 Hg1 C4B 177.9(13) . 7_554 ?
C2 Hg1 C4B 103.8(10) . 7_554 ?
C4A Hg1 C3 100.0(13) . . ?
C4A Hg1 C2 178.3(11) . . ?
C4A Hg1 C4B 77.9(10) . 7_554 ?
C1 Au1 Au1 93.8(3) 4_554 2_565 ?
C1 Au1 Au1 93.8(3) . 2_565 ?
C1 Au1 C1 172.5(6) 4_554 . ?
N5 Cu1 N5 105.0(4) 2_465 . ?
N5 Cu1 N5 149.8(4) 3_564 . ?
N5 Cu1 N5 82.9(4) 4_454 . ?
N5 Cu1 N5 82.9(4) 3_564 2_465 ?
N5 Cu1 N5 105.0(4) 3_564 4_454 ?
N5 Cu1 N5 149.8(4) 2_465 4_454 ?
C5 N5 Cu1 127.0(7) . . ?
C5 N5 C9 118.4(8) . . ?
C9 N5 Cu1 114.4(6) . . ?
C4B N4 C4A 170(3) . . ?
C2 N2 C2 179.998(11) . 9_665 ?
N5 C5 C6 122.6(10) . . ?
N5 C9 C9 114.0(5) . 4_454 ?
N5 C9 C8 121.2(10) . . ?
C8 C9 C9 124.7(6) . 4_454 ?
C8 C7 C6 119.5(11) . . ?
N1 C1 Au1 176.4(10) . . ?
C7 C6 C5 118.3(11) . . ?
C7 C8 C9 119.9(10) . . ?
C3 N3 C3 180(4) 9_565 . ?
N3 C3 Hg1 170(4) . . ?
N3 C3 C3 0.0(19) . 9_565 ?
C3 C3 Hg1 170(4) 9_565 . ?
N2 C2 Hg1 177(3) . . ?
N2 C2 C2 0.001(5) . 9_665 ?
C2 C2 Hg1 177(3) 9_665 . ?
N4 C4A Hg1 178(3) . . ?
N4 C4B Hg1 179(2) . 7_454 ?

_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 1.388
_oxdiff_exptl_absorpt_empirical_full_min 0.683
####################################################################### 
# 
# 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_aucup4
_database_code_depnum_ccdc_archive 'CCDC 2078287'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2019-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H16 Au1.5 Cu N7, Au0.5 C N'
_chemical_formula_sum            'C24 H16 Au2 Cu N8'
_chemical_formula_weight         873.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_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                   9.916(2)
_cell_length_b                   10.950(3)
_cell_length_c                   12.278(2)
_cell_angle_alpha                98.765(19)
_cell_angle_beta                 105.877(17)
_cell_angle_gamma                101.38(2)
_cell_volume                     1226.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    672
_cell_measurement_temperature    298.0
_cell_measurement_pressure       100
_cell_measurement_theta_max      16.068
_cell_measurement_theta_min      3.288
_shelx_estimated_absorpt_T_max   0.333
_shelx_estimated_absorpt_T_min   0.249
_exptl_absorpt_coefficient_mu    12.871
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1521
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_Laue_measured_fraction_full 0.319
_diffrn_reflns_Laue_measured_fraction_max 0.319
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1623
_diffrn_reflns_point_group_measured_fraction_full 0.319
_diffrn_reflns_point_group_measured_fraction_max 0.319
_diffrn_reflns_theta_full        16.068
_diffrn_reflns_theta_max         16.068
_diffrn_reflns_theta_min         3.288
_diffrn_ambient_temperature      298.0
_diffrn_ambient_pressure         100
_diffrn_detector_area_resol_mean 10.2890
_diffrn_measured_fraction_theta_full 0.319
_diffrn_measured_fraction_theta_max 0.319
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                348
_reflns_number_total             390
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         390
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0874
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1067P)²+28.7549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2056
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C3-N3
 1.14 with sigma of 0.02
 C4-N4
 1.14 with sigma of 0.02
 C2-N2
 1.14 with sigma of 0.02
 C1-N1
 1.14 with sigma of 0.02
 Au1-C3
 1.98 with sigma of 0.02
 Au1-C4
 1.98 with sigma of 0.02
 Au2-C2
 1.98 with sigma of 0.02
 Au3-C1
 1.98 with sigma of 0.02
 Au1-N4
 3.1 with sigma of 0.02
 Au1-N3
 3.1 with sigma of 0.02
 Au2-N2
 3.1 with sigma of 0.02
 Au3-N1
 3.1 with sigma of 0.02
 N6-C9
 1.39 with sigma of 0.02
 C9-C8
 1.39 with sigma of 0.02
 C8-C7
 1.39 with sigma of 0.02
 C7-C6
 1.39 with sigma of 0.02
 C6-C5
 1.39 with sigma of 0.02
 C5-N6
 1.39 with sigma of 0.02
 C10-C11
 1.39 with sigma of 0.02
 C11-C12
 1.39 with sigma of 0.02
 C12-C13
 1.39 with sigma of 0.02
 C14-C13
 1.39 with sigma of 0.02
 N5-C14
 1.39 with sigma of 0.02
 N8-C20
 1.39 with sigma of 0.02
 N8-C24
 1.39 with sigma of 0.02
 C24-C23
 1.39 with sigma of 0.02
 C23-C22
 1.39 with sigma of 0.02
 C22-C21
 1.39 with sigma of 0.02
 C19-C18
 1.39 with sigma of 0.02
 C18-C17
 1.39 with sigma of 0.02
 C17-C16
 1.39 with sigma of 0.02
 C16-C15
 1.39 with sigma of 0.02
 N7-C15
 1.39 with sigma of 0.02
 C9-C6
 2.75 with sigma of 0.02
 C5-C8
 2.75 with sigma of 0.02
 N6-C7
 2.75 with sigma of 0.02
 C10-C13
 2.75 with sigma of 0.02
 N5-C12
 2.75 with sigma of 0.02
 C14-C11
 2.75 with sigma of 0.02
 C19-C16
 2.75 with sigma of 0.02
 N7-C17
 2.75 with sigma of 0.02
 C15-C18
 2.75 with sigma of 0.02
 C9-C10
 1.32 with sigma of 0.02
3. Restrained planarity
 C13, C12, C11, C10, N5, C14
 with sigma of 0.1
 C9, C8, C7, C6, C5, N6
 with sigma of 0.1
 N8, C24, C23, C22, C21, C20, C19, N7, C15, C16, C17, C18
 with sigma of 0.1
 C13, C12, C11, C10, N5, C14, C9, C8, C7, C6, C5, N6
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C3 \\sim N3 \\sim Cu1 \\sim Au1: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
N4 \\sim C4 \\sim Au1: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
N2 \\sim C2 \\sim Au2: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
5. Others
 Fixed Uiso: N1(0.02492) N2(0.02295) N3(0.02987) N4(0.04611) N5(0.04232)
 N6(0.06131) N7(0.05743) N8(0.06869) C1(0.05) C2(0.05) C3(0.05) C4(0.05)
 C5(0.05) C6(0.05) C7(0.05) C8(0.05) C9(0.05) C10(0.05) C11(0.05) C12(0.05)
 C13(0.05) C14(0.05) C15(0.05) C16(0.05) C17(0.05) C18(0.05) C19(0.05)
 C20(0.05) C21(0.05) C22(0.05) C23(0.05) C24(0.05)
 Fixed X: N1(0.688241) N2(0.992709) N3(0.72847) N4(0.55501) N5(0.956349)
 N6(0.75408) N7(0.754029) N8(0.553821) C1(0.7988) C2(0.973249) C3(0.71688)
 C4(0.6099) C5(0.621962) C6(0.65065) C7(0.776689) C8(0.888861) C9(0.895201)
 C10(1.00365) C11(1.146409) C12(1.24597) C13(1.20856) C14(1.06093)
 C15(0.884049) C16(0.90566) C17(0.776179) C18(0.636809) C19(0.636849)
 C20(0.51223) C21(0.37306) C22(0.26095) C23(0.30593) C24(0.44428)
 Fixed Y: N1(0.94888) N2(0.76906) N3(0.34256) N4(0.523951) N5(0.30786)
 N6(0.263181) N7(0.065681) N8(0.1421) C1(0.95566) C2(0.666381) C3(0.392341)
 C4(0.51228) C5(0.22631) C6(0.25148) C7(0.30088) C8(0.32699) C9(0.31361)
 C10(0.33594) C11(0.386889) C12(0.406819) C13(0.37984) C14(0.33144) C15(0.0349)
 C16(-0.07787) C17(-0.16784) C18(-0.15501) C19(-0.03417) C20(0.01696) C21(-
 0.057331) C22(-0.00177) C23(0.121821) C24(0.19987)
 Fixed Z: N1(0.017429) N2(0.45348) N3(0.70504) N4(0.245029) N5(0.904799)
 N6(0.98726) N7(0.72408) N8(0.73362) C1(0.00495) C2(0.46556) C3(0.629361)
 C4(0.336209) C5(1.007569) C6(1.12668) C7(1.21976) C8(1.1734) C9(1.061351)
 C10(1.018041) C11(1.08795) C12(1.02749) C13(0.906889) C14(0.84979) C15(0.7307)
 C16(0.67932) C17(0.620911) C18(0.60959) C19(0.66244) C20(0.66958) C21(0.61069)
 C22(0.620101) C23(0.6875) C24(0.744769)
6.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.6574(5) 0.4505(7) 0.4826(3) 0.054(10) Uani 1 1 d D U . . .
Au2 Au 1.000000 0.500000 0.500000 0.072(14) Uani 1 2 d DS TU P . .
Au3 Au 1.000000 1.000000 0.000000 0.084(16) Uani 1 2 d DS T P . .
Cu1 Cu 0.7568(15) 0.225(2) 0.8199(10) 0.041(3) Uiso 1 1 d . U . . .
N1 N 0.688241 0.948880 0.017429 0.025 Uiso 1 1 d D . . . .
N2 N 0.992709 0.769060 0.453480 0.023 Uiso 1 1 d D U . . .
N3 N 0.728470 0.342560 0.705040 0.030 Uiso 1 1 d D U . . .
N4 N 0.555010 0.523951 0.245029 0.046 Uiso 1 1 d D U . . .
N5 N 0.956349 0.307860 0.904799 0.042 Uiso 1 1 d D . . . .
N6 N 0.754080 0.263181 0.987260 0.061 Uiso 1 1 d D . . . .
N7 N 0.754029 0.065681 0.724080 0.057 Uiso 1 1 d D . . . .
N8 N 0.553821 0.142100 0.733620 0.069 Uiso 1 1 d D . . . .
C1 C 0.798800 0.955660 0.004950 0.050 Uiso 1 1 d D . . . .
C2 C 0.973249 0.666381 0.465560 0.050 Uiso 1 1 d D U . . .
C3 C 0.716880 0.392341 0.629361 0.050 Uiso 1 1 d D U . . .
C4 C 0.609900 0.512280 0.336209 0.050 Uiso 1 1 d D U . . .
C5 C 0.621962 0.226310 1.007568 0.050 Uiso 1 1 d D . . . .
H5 H 0.531802 0.191468 0.951759 0.060 Uiso 1 1 calc R . . . .
C6 C 0.650650 0.251480 1.126680 0.050 Uiso 1 1 d D . . . .
H6 H 0.568099 0.230972 1.149028 0.060 Uiso 1 1 calc R . . . .
C7 C 0.776689 0.300880 1.219761 0.050 Uiso 1 1 d D . . . .
H7 H 0.784297 0.313909 1.298077 0.060 Uiso 1 1 calc R . . . .
C8 C 0.888861 0.326990 1.173401 0.050 Uiso 1 1 d D . . . .
H8 H 0.978997 0.360644 1.229499 0.060 Uiso 1 1 calc R . . . .
C9 C 0.895201 0.313610 1.061352 0.050 Uiso 1 1 d D . . . .
C10 C 1.003651 0.335940 1.018040 0.050 Uiso 1 1 d D . . . .
C11 C 1.146408 0.386889 1.087950 0.050 Uiso 1 1 d D . . . .
H11 H 1.173293 0.406119 1.168558 0.060 Uiso 1 1 calc R . . . .
C12 C 1.245970 0.406819 1.027489 0.050 Uiso 1 1 d D . . . .
H12 H 1.343273 0.440139 1.070180 0.060 Uiso 1 1 calc R . . . .
C13 C 1.208561 0.379840 0.906889 0.050 Uiso 1 1 d D . . . .
H13 H 1.276560 0.393073 0.867847 0.060 Uiso 1 1 calc R . . . .
C14 C 1.060930 0.331440 0.849790 0.050 Uiso 1 1 d D . . . .
H14 H 1.030073 0.313612 0.769098 0.060 Uiso 1 1 calc R . . . .
C15 C 0.884049 0.034900 0.730700 0.050 Uiso 1 1 d D . . . .
H15 H 0.967160 0.097633 0.775103 0.060 Uiso 1 1 calc R . . . .
C16 C 0.905660 -0.077870 0.679320 0.050 Uiso 1 1 d D . . . .
H16 H 0.996356 -0.091650 0.683496 0.060 Uiso 1 1 calc R . . . .
C17 C 0.776179 -0.167840 0.620911 0.050 Uiso 1 1 d D . . . .
H17 H 0.783418 -0.246322 0.584922 0.060 Uiso 1 1 calc R . . . .
C18 C 0.636809 -0.155010 0.609590 0.050 Uiso 1 1 d D . . . .
H18 H 0.553394 -0.219950 0.571056 0.060 Uiso 1 1 calc R . . . .
C19 C 0.636849 -0.034170 0.662440 0.050 Uiso 1 1 d D . . . .
C20 C 0.512230 0.016960 0.669580 0.050 Uiso 1 1 d D . . . .
C21 C 0.373060 -0.057331 0.610690 0.050 Uiso 1 1 d D . . . .
H21 H 0.355641 -0.139524 0.567411 0.060 Uiso 1 1 calc R . . . .
C22 C 0.260950 -0.001770 0.620101 0.050 Uiso 1 1 d D . . . .
H22 H 0.163818 -0.043857 0.584235 0.060 Uiso 1 1 calc R . . . .
C23 C 0.305930 0.121821 0.687500 0.050 Uiso 1 1 d D . . . .
H23 H 0.231121 0.158295 0.695608 0.060 Uiso 1 1 calc R . . . .
C24 C 0.444280 0.199870 0.744769 0.050 Uiso 1 1 d D . . . .
H24 H 0.461708 0.282796 0.786519 0.060 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 Au2 3.275(5) . ?
Au1 C3 1.979(7) . ?
Au1 C4 1.986(6) . ?
Au2 C2 1.9831(5) . ?
Au2 C2 1.9831(5) 2_766 ?
Au3 C1 1.9781(4) . ?
Au3 C1 1.9781(4) 2_775 ?
Cu1 N3 2.05(3) . ?
Cu1 N5 1.924(11) . ?
Cu1 N6 2.043(9) . ?
Cu1 N7 1.94(2) . ?
Cu1 N8 1.953(11) . ?
N1 C1 1.1376(2) . ?
N2 C2 1.1420(3) . ?
N3 C3 1.1377(2) . ?
N4 C4 1.1417(2) . ?
N5 C10 1.3052(3) . ?
N5 C14 1.3889(2) . ?
N6 C5 1.3936(3) . ?
N6 C9 1.3914(4) . ?
N7 C15 1.3802(3) . ?
N7 C19 1.3725(5) . ?
N8 C20 1.3918(4) . ?
N8 C24 1.3874(3) . ?
C5 C6 1.3836(3) . ?
C6 C7 1.3871(4) . ?
C7 C8 1.3833(3) . ?
C8 C9 1.3812(2) . ?
C9 C10 1.3220(2) . ?
C10 C11 1.3891(4) . ?
C11 C12 1.3924(2) . ?
C12 C13 1.3930(3) . ?
C13 C14 1.3908(4) . ?
C15 C16 1.3819(4) . ?
C16 C17 1.3839(5) . ?
C17 C18 1.3880(3) . ?
C18 C19 1.3820(4) . ?
C19 C20 1.4716(3) . ?
C20 C21 1.3859(4) . ?
C21 C22 1.3911(3) . ?
C22 C23 1.3906(4) . ?
C23 C24 1.3904(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Au1 Au2 84.9(2) . . ?
C3 Au1 C4 176.6(2) . . ?
C4 Au1 Au2 91.73(11) . . ?
Au1 Au2 Au1 180.0 2_766 . ?
C2 Au2 Au1 82.81(15) . . ?
C2 Au2 Au1 97.19(15) . 2_766 ?
C2 Au2 Au1 82.81(15) 2_766 2_766 ?
C2 Au2 Au1 97.19(15) 2_766 . ?
C2 Au2 C2 180.0 . 2_766 ?
C1 Au3 C1 180.0 . 2_775 ?
N5 Cu1 N3 96.8(7) . . ?
N5 Cu1 N6 77.4(4) . . ?
N5 Cu1 N7 107.1(11) . . ?
N5 Cu1 N8 179.4(18) . . ?
N6 Cu1 N3 126.3(13) . . ?
N7 Cu1 N3 103.3(5) . . ?
N7 Cu1 N6 129.7(14) . . ?
N7 Cu1 N8 73.4(4) . . ?
N8 Cu1 N3 82.7(9) . . ?
N8 Cu1 N6 102.5(4) . . ?
C3 N3 Cu1 168.6(5) . . ?
C10 N5 Cu1 121.8(3) . . ?
C10 N5 C14 115.868(16) . . ?
C14 N5 Cu1 122.1(3) . . ?
C5 N6 Cu1 117.9(3) . . ?
C9 N6 Cu1 109.3(3) . . ?
C9 N6 C5 132.481(13) . . ?
C15 N7 Cu1 118.4(5) . . ?
C19 N7 Cu1 128.2(4) . . ?
C19 N7 C15 112.430(18) . . ?
C20 N8 Cu1 121.1(7) . . ?
C24 N8 Cu1 121.3(7) . . ?
C24 N8 C20 117.20(2) . . ?
N1 C1 Au3 169.445(4) . . ?
N2 C2 Au2 163.783(6) . . ?
N3 C3 Au1 167.74(10) . . ?
N4 C4 Au1 163.87(10) . . ?
C6 C5 N6 106.85(2) . . ?
C5 C6 C7 133.463(14) . . ?
C8 C7 C6 106.628(16) . . ?
C9 C8 C7 133.511(15) . . ?
C8 C9 N6 107.058(18) . . ?
C10 C9 N6 119.944(15) . . ?
C10 C9 C8 132.975(16) . . ?
N5 C10 C9 110.892(17) . . ?
N5 C10 C11 126.735(17) . . ?
C9 C10 C11 122.335(13) . . ?
C10 C11 C12 114.520(15) . . ?
C11 C12 C13 123.925(15) . . ?
C14 C13 C12 114.332(19) . . ?
N5 C14 C13 124.602(13) . . ?
N7 C15 C16 127.846(19) . . ?
C15 C16 C17 111.90(2) . . ?
C16 C17 C18 127.796(17) . . ?
C19 C18 C17 111.90(2) . . ?
N7 C19 C18 128.001(17) . . ?
N7 C19 C20 103.47(2) . . ?
C18 C19 C20 128.505(17) . . ?
N8 C20 C19 112.55(2) . . ?
C21 C20 N8 127.947(18) . . ?
C21 C20 C19 119.419(19) . . ?
C20 C21 C22 116.093(18) . . ?
C23 C22 C21 114.54(2) . . ?
C24 C23 C22 130.654(18) . . ?
N8 C24 C23 113.505(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_aucup4              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: low quality data for high pressure measurement
;
_vrf_RINTA01_aucup4              
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: low quality data for high pressure measurement
;
_vrf_PLAT029_aucup4              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.319 Why?  
RESPONSE: low quality data for high pressure measurement
;
_vrf_PLAT201_aucup4              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         29 Report
RESPONSE: non enough data for anisotropic refinement
;
_vrf_PLAT910_aucup4              
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: low quality data for high pressure measurement
;
_vrf_PLAT911_aucup4              
; 
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.389        619 Report 
RESPONSE: low quality data for high pressure measurement
;
# end Validation Reply Form
####################################################################### 
# 
# 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_aucup2
_database_code_depnum_ccdc_archive 'CCDC 2078288'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2019-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Au2 Cu N8'
_chemical_formula_sum            'C24 H17 Au2 Cu N8'
_chemical_formula_weight         874.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_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                   9.640(6)
_cell_length_b                   10.225(7)
_cell_length_c                   12.417(8)
_cell_angle_alpha                97.79(7)
_cell_angle_beta                 103.42(6)
_cell_angle_gamma                104.21(7)
_cell_volume                     1129.8(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    221
_cell_measurement_temperature    298.0
_cell_measurement_pressure       1340
_cell_measurement_theta_max      16.026
_cell_measurement_theta_min      1.722
_shelx_estimated_absorpt_T_max   0.313
_shelx_estimated_absorpt_T_min   0.232
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2559
_diffrn_reflns_av_unetI/netI     0.2273
_diffrn_reflns_Laue_measured_fraction_full 0.204
_diffrn_reflns_Laue_measured_fraction_max 0.204
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            681
_diffrn_reflns_point_group_measured_fraction_full 0.204
_diffrn_reflns_point_group_measured_fraction_max 0.204
_diffrn_reflns_theta_full        16.026
_diffrn_reflns_theta_max         16.026
_diffrn_reflns_theta_min         1.722
_diffrn_ambient_temperature      298.0
_diffrn_ambient_pressure         1340
_diffrn_detector_area_resol_mean 10.2890
_diffrn_measured_fraction_theta_max 0.204
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                165
_reflns_number_total             226
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         226
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.2059
_refine_ls_R_factor_gt           0.1601
_refine_ls_restrained_S_all      2.990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1678P)²+606.2883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3583
_refine_ls_wR_factor_ref         0.3884
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N3-C3 = N2-C2 = N4-C4 = N1-C1
 1.14 with sigma of 0.02
 Au1-C3 = Au1-C4 = Au2-C2 = Au3-C1
 1.96 with sigma of 0.02
 Au1-N4 = Au1-N3 = Au2-N2 = Au3-N1
 3.11 with sigma of 0.02
 Cu1-N6 = Cu1-N5 = Cu1-N7 = Cu1-N8
 2.01 with sigma of 0.02
 C9-C10 = C20-C19
 1.47 with sigma of 0.02
 N6-C5 = C6-C5 = C7-C6 = C8-C7 = C9-C8 = N6-C9 = C11-C10 = C12-C11 = C13-C12 =
 C14-C13 = N5-C14 = N5-C10 = N8-C24 = C24-C23 = C23-C22 = C22-C21 = C21-C20 =
 N8-C20 = N7-C19 = C19-C18 = C18-C17 = C17-C16 = C16-C15 = N7-C15
 1.37 with sigma of 0.02
 N6-N5
 2.604 with sigma of 0.02
 N8-N7
 2.604 with sigma of 0.02
 C8-C11
 3.02 with sigma of 0.02
 C21-C18
 3.02 with sigma of 0.02
 C9-C6
 2.71 with sigma of 0.02
 C5-C8
 2.71 with sigma of 0.02
 N6-C7
 2.71 with sigma of 0.02
 N5-C12
 2.71 with sigma of 0.02
 C14-C11
 2.71 with sigma of 0.02
 C13-C10
 2.71 with sigma of 0.02
 N8-C22
 2.71 with sigma of 0.02
 C20-C23
 2.71 with sigma of 0.02
 C24-C21
 2.71 with sigma of 0.02
 C19-C16
 2.71 with sigma of 0.02
 C18-C15
 2.71 with sigma of 0.02
 C17-N7
 2.71 with sigma of 0.02
 C9-C5
 2.31 with sigma of 0.02
 C8-C6
 2.31 with sigma of 0.02
 C7-C9
 2.31 with sigma of 0.02
 C10-C12
 2.31 with sigma of 0.02
 C13-C11
 2.31 with sigma of 0.02
 C14-C10
 2.31 with sigma of 0.02
 C19-C15
 2.31 with sigma of 0.02
 C18-C16
 2.31 with sigma of 0.02
 C17-C15
 2.31 with sigma of 0.02
 N8-C23
 2.31 with sigma of 0.02
 C24-C20
 2.31 with sigma of 0.02
 C22-C20
 2.31 with sigma of 0.02
 Cu1-C5
 2.96 with sigma of 0.02
 Cu1-C14
 2.96 with sigma of 0.02
 Cu1-C24
 2.96 with sigma of 0.02
 Cu1-C15
 2.96 with sigma of 0.02
 Cu1-C9
 2.84 with sigma of 0.02
 Cu1-C10
 2.84 with sigma of 0.02
 Cu1-C20
 2.84 with sigma of 0.02
 Cu1-C19
 2.84 with sigma of 0.02
 Cu1-N3
 2.01 with sigma of 0.02
 N1-C1
 1.14 with sigma of 0.002
 N2-C2
 1.14 with sigma of 0.02
3. Restrained planarity
 C13, C14, N5, C10, C11, C12, C9, N6, C5, C6, C7, C8
 with sigma of 0.1
 C15, N7, C16, C17, C18, C19, C20, N8, C24, C23, C22, C21
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.008
5. Others
 Fixed Uiso: N2(0.04989) N3(0.05) N4(0.04985) N5(0.05017) N6(0.04973)
 N7(0.04994) N8(0.05016) C1(0.05) C2(0.05) C3(0.05) C4(0.05) C5(0.05) C6(0.05)
 C7(0.05) C8(0.05) C9(0.05) C10(0.05) C11(0.05) C12(0.05) C13(0.05) C14(0.05)
 C15(0.05) C16(0.05) C17(0.05) C18(0.05) C19(0.05) C20(0.05) C21(0.05)
 C22(0.05) C23(0.05) C24(0.05)
 Fixed X: N1(0.695361) N2(0.964749) N3(0.74333) N4(0.537479) N5(0.996079)
 N6(0.788341) N7(0.78019) N8(0.56017) C1(0.784559) C2(0.99842) C3(0.70593)
 C4(0.57498) C5(0.67288) C6(0.69403) C7(0.83331) C8(0.9489) C9(0.926829)
 C10(1.044669) C11(1.191031) C12(1.28898) C13(1.24192) C14(1.09399)
 C15(0.90135) C16(0.89383) C17(0.76405) C18(0.638781) C19(0.648701)
 C20(0.52511) C21(0.38373) C22(0.278489) C23(0.315001) C24(0.45856)
 Fixed Y: N1(0.95342) N2(0.775539) N3(0.321541) N4(0.516399) N5(0.320841)
 N6(0.2436) N7(0.053841) N8(0.150981) C1(0.973249) C2(0.67232) C3(0.346)
 C4(0.496619) C5(0.194201) C6(0.208241) C7(0.26054) C8(0.30729) C9(0.29622)
 C10(0.341311) C11(0.398931) C12(0.436089) C13(0.416589) C14(0.358171)
 C15(0.011661) C16(-0.10191) C17(-0.171679) C18(-0.134339) C19(-0.017281)
 C20(0.040429) C21(-0.01605) C22(0.0451) C23(0.161131) C24(0.21616)
 Fixed Z: N1(0.05513) N2(0.434989) N3(0.70737) N4(0.26221) N5(0.90572)
 N6(1.00354) N7(0.74584) N8(0.76377) C1(-0.003171) C2(0.446269) C3(0.618191)
 C4(0.35203) C5(1.04404) C6(1.158561) C7(1.2295) C8(1.188381) C9(1.07526)
 C10(1.01985) C11(1.07488) C12(1.01565) C13(0.90152) C14(0.8466) C15(0.74588)
 C16(0.671301) C17(0.59548) C18(0.59727) C19(0.67023) C20(0.67796)
 C21(0.610941) C22(0.628731) C23(0.71104) C24(0.77374)
6.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.6632(14) 0.4398(15) 0.4912(8) 0.067(6) Uiso 1 1 d D U . . .
Au2 Au 1.000000 0.500000 0.500000 0.046(7) Uiso 1 2 d DS TU P . .
Au3 Au 1.000000 1.000000 0.000000 0.090(9) Uiso 1 2 d DS TU P . .
Cu1 Cu 0.7788(10) 0.2281(13) 0.8398(8) 0.062(13) Uiso 1 1 d D U . . .
N1 N 0.695361 0.953420 0.055130 0.050(4) Uiso 1 1 d D U . . .
N2 N 0.964749 0.775539 0.434989 0.050 Uiso 1 1 d D U . . .
N3 N 0.743330 0.321541 0.707370 0.050 Uiso 1 1 d D U . . .
N4 N 0.537479 0.516399 0.262210 0.050 Uiso 1 1 d D U . . .
N5 N 0.996079 0.320841 0.905720 0.050 Uiso 1 1 d D U . . .
N6 N 0.788341 0.243600 1.003540 0.050 Uiso 1 1 d D U . . .
N7 N 0.780190 0.053841 0.745840 0.050 Uiso 1 1 d D U . . .
N8 N 0.560170 0.150981 0.763770 0.050 Uiso 1 1 d D U . . .
C1 C 0.784559 0.973249 -0.003171 0.050 Uiso 1 1 d D U . . .
C2 C 0.998420 0.672320 0.446269 0.050 Uiso 1 1 d D U . . .
C3 C 0.705930 0.346000 0.618191 0.050 Uiso 1 1 d D U . . .
C4 C 0.574980 0.496619 0.352030 0.050 Uiso 1 1 d D U . . .
C5 C 0.672880 0.194201 1.044041 0.050 Uiso 1 1 d D U . . .
H5 H 0.578917 0.150629 0.994666 0.060 Uiso 1 1 calc R . . . .
C6 C 0.694030 0.208241 1.158562 0.050 Uiso 1 1 d D U . . .
H6 H 0.612974 0.181930 1.187467 0.060 Uiso 1 1 calc R . . . .
C7 C 0.833310 0.260540 1.229500 0.050 Uiso 1 1 d D U . . .
H7 H 0.848792 0.264033 1.306733 0.060 Uiso 1 1 calc R . . . .
C8 C 0.948900 0.307290 1.188381 0.050 Uiso 1 1 d D U . . .
H8 H 1.043861 0.347163 1.237323 0.060 Uiso 1 1 calc R . . . .
C9 C 0.926829 0.296220 1.075260 0.050 Uiso 1 1 d D U . . .
C10 C 1.044670 0.341311 1.019850 0.050 Uiso 1 1 d D U . . .
C11 C 1.191031 0.398931 1.074879 0.050 Uiso 1 1 d D U . . .
H11 H 1.223288 0.412598 1.153266 0.060 Uiso 1 1 calc R . . . .
C12 C 1.288980 0.436089 1.015650 0.050 Uiso 1 1 d D U . . .
H12 H 1.389470 0.475344 1.053041 0.060 Uiso 1 1 calc R . . . .
C13 C 1.241920 0.416589 0.901520 0.050 Uiso 1 1 d D U . . .
H13 H 1.309873 0.442797 0.860566 0.060 Uiso 1 1 calc R . . . .
C14 C 1.093990 0.358171 0.846600 0.050 Uiso 1 1 d D U . . .
H14 H 1.061449 0.344392 0.768219 0.060 Uiso 1 1 calc R . . . .
C15 C 0.901350 0.011661 0.745880 0.050 Uiso 1 1 d D U . . .
H15 H 0.991891 0.060841 0.797709 0.060 Uiso 1 1 calc R . . . .
C16 C 0.893830 -0.101910 0.671301 0.050 Uiso 1 1 d D U . . .
H16 H 0.978303 -0.130995 0.672913 0.060 Uiso 1 1 calc R . . . .
C17 C 0.764050 -0.171679 0.595480 0.050 Uiso 1 1 d D U . . .
H17 H 0.759767 -0.246057 0.541356 0.060 Uiso 1 1 calc R . . . .
C18 C 0.638781 -0.134339 0.597270 0.050 Uiso 1 1 d D U . . .
H18 H 0.547056 -0.187799 0.549365 0.060 Uiso 1 1 calc R . . . .
C19 C 0.648701 -0.017281 0.670230 0.050 Uiso 1 1 d D U . . .
C20 C 0.525110 0.040429 0.677960 0.050 Uiso 1 1 d D U . . .
C21 C 0.383730 -0.016050 0.610941 0.050 Uiso 1 1 d D U . . .
H21 H 0.359561 -0.094235 0.554539 0.060 Uiso 1 1 calc R . . . .
C22 C 0.278489 0.045100 0.628731 0.050 Uiso 1 1 d D U . . .
H22 H 0.180520 0.007705 0.584484 0.060 Uiso 1 1 calc R . . . .
C23 C 0.315001 0.161131 0.711040 0.050 Uiso 1 1 d D U . . .
H23 H 0.242231 0.201641 0.723748 0.060 Uiso 1 1 calc R . . . .
C24 C 0.458560 0.216160 0.773740 0.050 Uiso 1 1 d D U . . .
H24 H 0.486350 0.300163 0.824161 0.060 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 Au1 3.69(3) 2_666 ?
Au1 Au2 3.125(13) . ?
Au1 C3 1.970(11) . ?
Au1 C4 1.969(10) . ?
Au2 C2 1.9690(14) 2_766 ?
Au2 C2 1.9690(14) . ?
Au3 C1 2.0174(13) 2_775 ?
Au3 C1 2.0174(13) . ?
Cu1 N3 2.015(12) . ?
Cu1 N5 1.994(8) . ?
Cu1 N6 1.997(10) . ?
Cu1 N7 1.997(11) . ?
Cu1 N8 2.003(8) . ?
N1 C1 1.2441(8) . ?
N2 C2 1.1942(8) . ?
N3 C3 1.1631(8) . ?
N4 C4 1.1512(8) . ?
N5 C10 1.3546(10) . ?
N5 C14 1.3402(9) . ?
N6 C5 1.3415(9) . ?
N6 C9 1.3529(13) . ?
N7 C15 1.3406(8) . ?
N7 C19 1.3516(15) . ?
N8 C20 1.3587(13) . ?
N8 C24 1.3317(8) . ?
C5 C6 1.3711(9) . ?
C6 C7 1.3548(13) . ?
C7 C8 1.3415(9) . ?
C8 C9 1.3555(9) . ?
C9 C10 1.4724(10) . ?
C10 C11 1.3564(13) . ?
C11 C12 1.3412(9) . ?
C12 C13 1.3544(10) . ?
C13 C14 1.3695(13) . ?
C15 C16 1.3592(12) . ?
C16 C17 1.3392(15) . ?
C17 C18 1.3569(8) . ?
C18 C19 1.3683(12) . ?
C19 C20 1.4696(9) . ?
C20 C21 1.3566(14) . ?
C21 C22 1.3591(9) . ?
C22 C23 1.3694(13) . ?
C23 C24 1.3553(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
Au1 Au1 Cu1 104.7(4) 2_666 . ?
Au1 Au1 C2 120.9(6) 2_666 . ?
Au2 Au1 Au1 150.8(7) . 2_666 ?
Au2 Au1 Cu1 87.5(3) . . ?
Au2 Au1 C2 31.97(11) . . ?
Au2 Au1 C2 32.45(15) . 2_766 ?
Au2 Au1 C4 142.7(3) . 2_666 ?
Au2 Au1 C18 132.8(5) . 2_656 ?
N3 Au1 Au1 105.1(4) . 2_666 ?
N3 Au1 Au2 86.1(3) . . ?
N3 Au1 Cu1 2.21(14) . . ?
N3 Au1 C2 60.8(2) . 2_766 ?
N3 Au1 C2 111.5(3) . . ?
N3 Au1 C4 73.6(2) . 2_666 ?
N3 Au1 C18 83.3(3) . 2_656 ?
N4 Au1 Au1 71.9(4) . 2_666 ?
N4 Au1 Au2 100.7(3) . . ?
N4 Au1 Cu1 168.4(4) . . ?
N4 Au1 N3 170.6(4) . . ?
N4 Au1 C2 122.9(4) . 2_766 ?
N4 Au1 C2 77.2(2) . . ?
N4 Au1 C4 103.7(4) . 2_666 ?
N4 Au1 C18 87.3(2) . 2_656 ?
C2 Au1 Au1 164.9(4) 2_766 2_666 ?
C2 Au1 Cu1 113.4(3) . . ?
C2 Au1 Cu1 61.5(2) 2_766 . ?
C2 Au1 C2 64.4(2) 2_766 . ?
C3 Au1 Au1 106.8(6) . 2_666 ?
C3 Au1 Au2 87.1(5) . . ?
C3 Au1 Cu1 4.0(3) . . ?
C3 Au1 N3 5.84(14) . . ?
C3 Au1 N4 165.5(6) . . ?
C3 Au1 C2 114.3(4) . . ?
C3 Au1 C2 59.8(4) . 2_766 ?
C3 Au1 C4 75.9(4) . 2_666 ?
C3 Au1 C18 78.5(4) . 2_656 ?
C4 Au1 Au1 31.8(2) 2_666 2_666 ?
C4 Au1 Au1 67.6(5) . 2_666 ?
C4 Au1 Au2 103.8(4) . . ?
C4 Au1 Cu1 167.7(5) . . ?
C4 Au1 Cu1 73.4(2) 2_666 . ?
C4 Au1 N3 169.6(6) . . ?
C4 Au1 N4 4.51(17) . . ?
C4 Au1 C2 133.4(3) 2_666 2_766 ?
C4 Au1 C2 78.8(3) . . ?
C4 Au1 C2 127.1(5) . 2_766 ?
C4 Au1 C2 131.2(4) 2_666 . ?
C4 Au1 C3 166.0(7) . . ?
C4 Au1 C4 99.4(6) . 2_666 ?
C4 Au1 C18 87.6(3) . 2_656 ?
C4 Au1 C18 76.4(2) 2_666 2_656 ?
C18 Au1 Au1 76.0(4) 2_656 2_666 ?
C18 Au1 Cu1 81.1(2) 2_656 . ?
C18 Au1 C2 150.6(4) 2_656 . ?
C18 Au1 C2 105.9(4) 2_656 2_766 ?
Au1 Au2 Au1 180.0 . 2_766 ?
Au1 Au2 C3 146.98(19) . 2_766 ?
Au1 Au2 C3 33.02(19) . . ?
Au1 Au2 C3 33.02(19) 2_766 2_766 ?
Au1 Au2 C3 146.98(19) 2_766 . ?
Au1 Au2 C7 100.2(2) 2_766 1_554 ?
Au1 Au2 C7 79.8(2) . 1_554 ?
Au1 Au2 C7 100.2(2) . 2_767 ?
Au1 Au2 C7 79.8(2) 2_766 2_767 ?
N2 Au2 Au1 84.0(3) . . ?
N2 Au2 Au1 96.0(3) . 2_766 ?
N2 Au2 Au1 96.0(3) 2_766 . ?
N2 Au2 Au1 84.0(3) 2_766 2_766 ?
N2 Au2 N2 180.0 . 2_766 ?
N2 Au2 C3 110.75(5) . . ?
N2 Au2 C3 69.25(6) 2_766 . ?
N2 Au2 C3 69.25(6) . 2_766 ?
N2 Au2 C3 110.75(6) 2_766 2_766 ?
N2 Au2 C7 78.32(6) 2_766 1_554 ?
N2 Au2 C7 78.32(6) . 2_767 ?
N2 Au2 C7 101.68(6) . 1_554 ?
N2 Au2 C7 101.68(6) 2_766 2_767 ?
C2 Au2 Au1 89.1(3) . 2_766 ?
C2 Au2 Au1 89.1(3) 2_766 . ?
C2 Au2 Au1 90.9(3) 2_766 2_766 ?
C2 Au2 Au1 90.9(3) . . ?
C2 Au2 N2 171.734(8) 2_766 . ?
C2 Au2 N2 8.266(8) 2_766 2_766 ?
C2 Au2 N2 8.265(8) . . ?
C2 Au2 N2 171.735(8) . 2_766 ?
C2 Au2 C2 180.0 2_766 . ?
C2 Au2 C3 118.73(5) 2_766 2_766 ?
C2 Au2 C3 61.27(5) 2_766 . ?
C2 Au2 C3 118.73(5) . . ?
C2 Au2 C3 61.27(5) . 2_766 ?
C2 Au2 C7 98.38(7) . 1_554 ?
C2 Au2 C7 81.62(7) 2_766 1_554 ?
C2 Au2 C7 81.62(7) . 2_767 ?
C2 Au2 C7 98.38(7) 2_766 2_767 ?
C3 Au2 C3 180.0 . 2_766 ?
C3 Au2 C7 93.22(7) 2_766 2_767 ?
C3 Au2 C7 86.78(7) . 2_767 ?
C3 Au2 C7 86.78(7) 2_766 1_554 ?
C3 Au2 C7 93.22(7) . 1_554 ?
C7 Au2 C7 180.0 2_767 1_554 ?
Cu1 Au3 Cu1 180.0 1_564 2_766 ?
N1 Au3 Cu1 71.72(16) 2_775 2_766 ?
N1 Au3 Cu1 71.72(16) . 1_564 ?
N1 Au3 Cu1 108.28(16) 2_775 1_564 ?
N1 Au3 Cu1 108.28(16) . 2_766 ?
N1 Au3 N1 180.0 . 2_775 ?
N1 Au3 N5 95.41(6) . 1_564 ?
N1 Au3 N5 95.41(6) 2_775 2_766 ?
N1 Au3 N5 84.59(6) 2_775 1_564 ?
N1 Au3 N5 84.59(6) . 2_766 ?
N1 Au3 N6 125.78(5) . 2_766 ?
N1 Au3 N6 54.22(5) . 1_564 ?
N1 Au3 N6 125.78(5) 2_775 1_564 ?
N1 Au3 N6 54.22(5) 2_775 2_766 ?
N1 Au3 N7 99.78(6) . 2_766 ?
N1 Au3 N7 80.22(6) 2_775 2_766 ?
N1 Au3 N7 99.78(6) 2_775 1_564 ?
N1 Au3 N7 80.22(6) . 1_564 ?
N1 Au3 C9 112.09(6) 2_775 1_564 ?
N1 Au3 C9 67.91(6) 2_775 2_766 ?
N1 Au3 C9 67.91(6) . 1_564 ?
N1 Au3 C9 112.09(6) . 2_766 ?
N1 Au3 C10 87.82(7) 2_775 1_564 ?
N1 Au3 C10 92.19(7) . 1_564 ?
N1 Au3 C10 87.81(7) . 2_766 ?
N1 Au3 C10 92.18(7) 2_775 2_766 ?
N5 Au3 Cu1 149.94(15) 1_564 2_766 ?
N5 Au3 Cu1 149.94(15) 2_766 1_564 ?
N5 Au3 Cu1 30.06(15) 1_564 1_564 ?
N5 Au3 Cu1 30.06(15) 2_766 2_766 ?
N5 Au3 N5 180.0 2_766 1_564 ?
N6 Au3 Cu1 149.82(14) 1_564 2_766 ?
N6 Au3 Cu1 30.18(14) 2_766 2_766 ?
N6 Au3 Cu1 149.82(14) 2_766 1_564 ?
N6 Au3 Cu1 30.18(14) 1_564 1_564 ?
N6 Au3 N5 42.06(4) 2_766 2_766 ?
N6 Au3 N5 42.06(4) 1_564 1_564 ?
N6 Au3 N5 137.94(4) 1_564 2_766 ?
N6 Au3 N5 137.94(4) 2_766 1_564 ?
N6 Au3 N6 180.0 2_766 1_564 ?
N7 Au3 Cu1 30.21(14) 2_766 2_766 ?
N7 Au3 Cu1 30.21(14) 1_564 1_564 ?
N7 Au3 Cu1 149.79(14) 1_564 2_766 ?
N7 Au3 Cu1 149.79(14) 2_766 1_564 ?
N7 Au3 N5 50.83(7) 1_564 1_564 ?
N7 Au3 N5 50.83(7) 2_766 2_766 ?
N7 Au3 N5 129.17(7) 1_564 2_766 ?
N7 Au3 N5 129.17(7) 2_766 1_564 ?
N7 Au3 N6 58.30(6) 2_766 2_766 ?
N7 Au3 N6 121.70(6) 2_766 1_564 ?
N7 Au3 N6 58.30(6) 1_564 1_564 ?
N7 Au3 N6 121.70(6) 1_564 2_766 ?
N7 Au3 N7 180.0 1_564 2_766 ?
C1 Au3 Cu1 119.02(16) 2_775 1_564 ?
C1 Au3 Cu1 60.98(16) . 1_564 ?
C1 Au3 Cu1 119.02(16) . 2_766 ?
C1 Au3 Cu1 60.98(16) 2_775 2_766 ?
C1 Au3 N1 13.766(13) 2_775 2_775 ?
C1 Au3 N1 166.234(13) 2_775 . ?
C1 Au3 N1 166.235(13) . 2_775 ?
C1 Au3 N1 13.765(13) . . ?
C1 Au3 N5 87.60(7) 2_775 2_766 ?
C1 Au3 N5 87.60(7) . 1_564 ?
C1 Au3 N5 92.40(7) 2_775 1_564 ?
C1 Au3 N5 92.40(7) . 2_766 ?
C1 Au3 N6 130.54(5) 2_775 1_564 ?
C1 Au3 N6 130.54(5) . 2_766 ?
C1 Au3 N6 49.46(5) . 1_564 ?
C1 Au3 N6 49.46(5) 2_775 2_766 ?
C1 Au3 N7 113.43(5) . 2_766 ?
C1 Au3 N7 66.57(5) 2_775 2_766 ?
C1 Au3 N7 66.57(5) . 1_564 ?
C1 Au3 N7 113.43(5) 2_775 1_564 ?
C1 Au3 C1 180.0 2_775 . ?
C1 Au3 C9 67.36(7) 2_775 2_766 ?
C1 Au3 C9 112.64(7) 2_775 1_564 ?
C1 Au3 C9 112.64(7) . 2_766 ?
C1 Au3 C9 67.36(7) . 1_564 ?
C1 Au3 C10 90.84(7) 2_775 1_564 ?
C1 Au3 C10 90.84(7) . 2_766 ?
C1 Au3 C10 89.16(7) 2_775 2_766 ?
C1 Au3 C10 89.16(7) . 1_564 ?
C1 Au3 C15 86.18(6) 2_775 2_766 ?
C1 Au3 C15 93.82(6) 2_775 1_564 ?
C1 Au3 C15 86.18(6) . 1_564 ?
C1 Au3 C15 93.82(6) . 2_766 ?
C9 Au3 Cu1 44.91(14) 1_564 1_564 ?
C9 Au3 Cu1 44.91(14) 2_766 2_766 ?
C9 Au3 Cu1 135.09(14) 2_766 1_564 ?
C9 Au3 Cu1 135.09(14) 1_564 2_766 ?
C9 Au3 N5 140.41(3) 1_564 2_766 ?
C9 Au3 N5 140.41(3) 2_766 1_564 ?
C9 Au3 N5 39.59(3) 1_564 1_564 ?
C9 Au3 N5 39.59(3) 2_766 2_766 ?
C9 Au3 N6 157.85(3) 1_564 2_766 ?
C9 Au3 N6 22.15(3) 1_564 1_564 ?
C9 Au3 N6 157.85(3) 2_766 1_564 ?
C9 Au3 N6 22.15(3) 2_766 2_766 ?
C9 Au3 N7 75.12(7) 2_766 2_766 ?
C9 Au3 N7 104.88(7) 2_766 1_564 ?
C9 Au3 N7 104.88(7) 1_564 2_766 ?
C9 Au3 N7 75.12(7) 1_564 1_564 ?
C9 Au3 C9 180.0 2_766 1_564 ?
C9 Au3 C10 154.67(2) 1_564 2_766 ?
C9 Au3 C10 25.33(2) 1_564 1_564 ?
C9 Au3 C10 154.67(3) 2_766 1_564 ?
C9 Au3 C10 25.33(2) 2_766 2_766 ?
C10 Au3 Cu1 135.24(15) 2_766 1_564 ?
C10 Au3 Cu1 44.76(15) 2_766 2_766 ?
C10 Au3 Cu1 135.24(15) 1_564 2_766 ?
C10 Au3 Cu1 44.76(14) 1_564 1_564 ?
C10 Au3 N5 21.88(2) 1_564 1_564 ?
C10 Au3 N5 158.12(2) 2_766 1_564 ?
C10 Au3 N5 21.88(2) 2_766 2_766 ?
C10 Au3 N5 158.12(2) 1_564 2_766 ?
C10 Au3 N6 140.25(4) 2_766 1_564 ?
C10 Au3 N6 39.75(4) 1_564 1_564 ?
C10 Au3 N6 140.25(4) 1_564 2_766 ?
C10 Au3 N6 39.75(4) 2_766 2_766 ?
C10 Au3 N7 108.91(8) 2_766 1_564 ?
C10 Au3 N7 108.91(8) 1_564 2_766 ?
C10 Au3 N7 71.09(8) 2_766 2_766 ?
C10 Au3 N7 71.09(8) 1_564 1_564 ?
C10 Au3 C10 180.0 2_766 1_564 ?
C15 Au3 Cu1 131.97(14) 2_766 1_564 ?
C15 Au3 Cu1 131.97(14) 1_564 2_766 ?
C15 Au3 Cu1 48.03(14) 2_766 2_766 ?
C15 Au3 Cu1 48.03(14) 1_564 1_564 ?
C15 Au3 N1 80.07(6) 1_564 2_775 ?
C15 Au3 N1 99.93(6) 2_766 2_775 ?
C15 Au3 N1 99.93(6) 1_564 . ?
C15 Au3 N1 80.07(6) 2_766 . ?
C15 Au3 N5 122.26(7) 2_766 1_564 ?
C15 Au3 N5 122.26(7) 1_564 2_766 ?
C15 Au3 N5 57.74(7) 2_766 2_766 ?
C15 Au3 N5 57.74(7) 1_564 1_564 ?
C15 Au3 N6 77.98(6) 1_564 1_564 ?
C15 Au3 N6 102.02(6) 1_564 2_766 ?
C15 Au3 N6 77.98(6) 2_766 2_766 ?
C15 Au3 N6 102.02(6) 2_766 1_564 ?
C15 Au3 N7 158.16(2) 2_766 1_564 ?
C15 Au3 N7 21.84(2) 1_564 1_564 ?
C15 Au3 N7 21.84(2) 2_766 2_766 ?
C15 Au3 N7 158.16(2) 1_564 2_766 ?
C15 Au3 C9 91.21(7) 1_564 1_564 ?
C15 Au3 C9 88.79(7) 2_766 1_564 ?
C15 Au3 C9 91.21(7) 2_766 2_766 ?
C15 Au3 C9 88.79(7) 1_564 2_766 ?
C15 Au3 C10 79.62(8) 2_766 2_766 ?
C15 Au3 C10 100.38(8) 1_564 2_766 ?
C15 Au3 C10 79.62(8) 1_564 1_564 ?
C15 Au3 C10 100.38(8) 2_766 1_564 ?
C15 Au3 C15 180.0 2_766 1_564 ?
Au3 Cu1 Au1 147.7(3) 1_546 . ?
N3 Cu1 Au1 3.4(2) . . ?
N3 Cu1 Au3 147.6(4) . 1_546 ?
N3 Cu1 C1 161.2(4) . 1_546 ?
N3 Cu1 C3 5.52(9) . . ?
N3 Cu1 C5 139.1(5) . . ?
N3 Cu1 C9 139.4(5) . . ?
N3 Cu1 C10 119.6(5) . . ?
N3 Cu1 C11 66.8(4) . 2_767 ?
N3 Cu1 C14 81.0(3) . . ?
N3 Cu1 C15 100.1(4) . . ?
N3 Cu1 C19 83.6(3) . . ?
N3 Cu1 C20 75.2(3) . . ?
N3 Cu1 C24 72.1(3) . . ?
N5 Cu1 Au1 101.6(4) . . ?
N5 Cu1 Au3 66.0(3) . 1_546 ?
N5 Cu1 N3 98.6(5) . . ?
N5 Cu1 N6 81.0(3) . . ?
N5 Cu1 N7 101.5(5) . . ?
N5 Cu1 N8 173.8(8) . . ?
N5 Cu1 C1 92.9(4) . 1_546 ?
N5 Cu1 C3 102.4(4) . . ?
N5 Cu1 C5 102.7(3) . . ?
N5 Cu1 C9 55.6(2) . . ?
N5 Cu1 C10 25.58(12) . . ?
N5 Cu1 C11 74.9(3) . 2_767 ?
N5 Cu1 C14 21.49(13) . . ?
N5 Cu1 C15 80.1(3) . . ?
N5 Cu1 C19 126.1(5) . . ?
N5 Cu1 C20 154.7(5) . . ?
N5 Cu1 C24 154.9(6) . . ?
N6 Cu1 Au1 145.8(5) . . ?
N6 Cu1 Au3 64.6(3) . 1_546 ?
N6 Cu1 N3 144.2(7) . . ?
N6 Cu1 N7 121.4(7) . . ?
N6 Cu1 N8 102.8(4) . . ?
N6 Cu1 C1 52.4(3) . 1_546 ?
N6 Cu1 C3 148.2(6) . . ?
N6 Cu1 C5 21.65(13) . . ?
N6 Cu1 C9 25.55(11) . . ?
N6 Cu1 C10 55.5(2) . . ?
N6 Cu1 C11 78.7(3) . 2_767 ?
N6 Cu1 C14 102.5(3) . . ?
N6 Cu1 C15 114.9(5) . . ?
N6 Cu1 C19 125.7(6) . . ?
N6 Cu1 C20 118.5(4) . . ?
N6 Cu1 C24 93.1(3) . . ?
N7 Cu1 Au1 91.7(4) . . ?
N7 Cu1 Au3 63.9(3) . 1_546 ?
N7 Cu1 N3 93.9(4) . . ?
N7 Cu1 N8 80.8(3) . . ?
N7 Cu1 C1 69.1(4) . 1_546 ?
N7 Cu1 C3 89.2(3) . . ?
N7 Cu1 C5 115.2(5) . . ?
N7 Cu1 C9 119.7(5) . . ?
N7 Cu1 C10 111.8(5) . . ?
N7 Cu1 C11 159.2(5) . 2_767 ?
N7 Cu1 C14 90.5(4) . . ?
N7 Cu1 C15 21.58(14) . . ?
N7 Cu1 C19 25.51(11) . . ?
N7 Cu1 C20 55.4(2) . . ?
N7 Cu1 C24 102.3(3) . . ?
N8 Cu1 Au1 72.5(3) . . ?
N8 Cu1 Au3 120.1(5) . 1_546 ?
N8 Cu1 N3 75.4(3) . . ?
N8 Cu1 C1 93.3(4) . 1_546 ?
N8 Cu1 C3 71.8(3) . . ?
N8 Cu1 C5 81.3(3) . . ?
N8 Cu1 C9 128.3(4) . . ?
N8 Cu1 C10 158.1(5) . . ?
N8 Cu1 C11 100.8(4) . 2_767 ?
N8 Cu1 C14 154.1(5) . . ?
N8 Cu1 C15 102.4(4) . . ?
N8 Cu1 C19 55.7(2) . . ?
N8 Cu1 C20 25.92(13) . . ?
N8 Cu1 C24 21.59(15) . . ?
C1 Cu1 Au1 158.1(3) 1_546 . ?
C1 Cu1 Au3 30.62(11) 1_546 1_546 ?
C1 Cu1 C11 131.0(3) 1_546 2_767 ?
C3 Cu1 Au1 2.52(19) . . ?
C3 Cu1 Au3 145.8(3) . 1_546 ?
C3 Cu1 C1 155.7(3) . 1_546 ?
C3 Cu1 C11 71.9(3) . 2_767 ?
C5 Cu1 Au1 138.8(4) . . ?
C5 Cu1 Au3 73.3(3) . 1_546 ?
C5 Cu1 C1 50.5(2) . 1_546 ?
C5 Cu1 C3 140.3(4) . . ?
C5 Cu1 C11 85.5(3) . 2_767 ?
C5 Cu1 C14 124.2(3) . . ?
C5 Cu1 C15 117.7(4) . . ?
C9 Cu1 Au1 142.6(4) . . ?
C9 Cu1 Au3 55.9(2) . 1_546 ?
C9 Cu1 C1 59.3(2) . 1_546 ?
C9 Cu1 C3 144.9(4) . . ?
C9 Cu1 C5 47.11(16) . . ?
C9 Cu1 C11 75.7(2) . 2_767 ?
C9 Cu1 C14 77.1(2) . . ?
C9 Cu1 C15 104.5(4) . . ?
C9 Cu1 C19 136.4(5) . . ?
C9 Cu1 C24 116.9(3) . . ?
C10 Cu1 Au1 122.9(4) . . ?
C10 Cu1 Au3 56.7(2) . 1_546 ?
C10 Cu1 C1 75.9(3) . 1_546 ?
C10 Cu1 C3 124.3(4) . . ?
C10 Cu1 C5 77.1(2) . . ?
C10 Cu1 C9 30.00(9) . . ?
C10 Cu1 C11 73.9(2) . 2_767 ?
C10 Cu1 C14 47.06(14) . . ?
C10 Cu1 C15 91.0(3) . . ?
C10 Cu1 C19 136.8(5) . . ?
C10 Cu1 C24 142.2(4) . . ?
C11 Cu1 Au1 69.4(3) 2_767 . ?
C11 Cu1 Au3 129.2(2) 2_767 1_546 ?
C14 Cu1 Au1 83.6(3) . . ?
C14 Cu1 Au3 76.2(2) . 1_546 ?
C14 Cu1 C1 106.4(3) . 1_546 ?
C14 Cu1 C3 83.9(3) . . ?
C14 Cu1 C11 79.0(3) . 2_767 ?
C15 Cu1 Au1 98.9(3) . . ?
C15 Cu1 Au3 50.8(2) . 1_546 ?
C15 Cu1 C1 67.2(3) . 1_546 ?
C15 Cu1 C3 96.7(3) . . ?
C15 Cu1 C11 149.3(3) . 2_767 ?
C15 Cu1 C14 71.3(2) . . ?
C19 Cu1 Au1 80.5(3) . . ?
C19 Cu1 Au3 83.8(3) . 1_546 ?
C19 Cu1 C1 77.7(3) . 1_546 ?
C19 Cu1 C3 78.1(2) . . ?
C19 Cu1 C5 110.2(4) . . ?
C19 Cu1 C11 146.9(4) . 2_767 ?
C19 Cu1 C14 111.7(3) . . ?
C19 Cu1 C15 47.01(18) . . ?
C19 Cu1 C24 77.0(2) . . ?
C20 Cu1 Au1 71.8(3) . . ?
C20 Cu1 Au3 106.2(4) . 1_546 ?
C20 Cu1 C1 88.0(3) . 1_546 ?
C20 Cu1 C3 70.1(2) . . ?
C20 Cu1 C5 97.4(3) . . ?
C20 Cu1 C9 141.6(5) . . ?
C20 Cu1 C10 162.8(5) . . ?
C20 Cu1 C11 122.3(4) . 2_767 ?
C20 Cu1 C14 135.9(3) . . ?
C20 Cu1 C15 77.0(3) . . ?
C20 Cu1 C19 29.96(10) . . ?
C20 Cu1 C24 47.04(14) . . ?
C24 Cu1 Au1 70.0(3) . . ?
C24 Cu1 Au3 133.0(4) . 1_546 ?
C24 Cu1 C1 102.8(3) . 1_546 ?
C24 Cu1 C3 70.3(2) . . ?
C24 Cu1 C5 73.9(2) . . ?
C24 Cu1 C11 80.0(3) . 2_767 ?
C24 Cu1 C14 150.8(5) . . ?
C24 Cu1 C15 123.9(3) . . ?
C1 N1 Au3 22.70(2) . . ?
C2 N2 Au2 13.711(13) . . ?
Cu1 N3 Au1 174.4(3) . . ?
C3 N3 Au1 9.9(3) . . ?
C3 N3 Cu1 164.9(3) . . ?
C4 N4 Au1 7.7(3) . . ?
Cu1 N5 Au3 84.0(4) . 1_546 ?
C10 N5 Au3 68.28(7) . 1_546 ?
C10 N5 Cu1 115.0(3) . . ?
C14 N5 Au3 113.67(5) . 1_546 ?
C14 N5 Cu1 125.5(3) . . ?
C14 N5 C10 119.50(6) . . ?
Cu1 N6 Au3 85.2(4) . 1_546 ?
C5 N6 Au3 108.72(5) . 1_546 ?
C5 N6 Cu1 125.0(3) . . ?
C5 N6 C9 119.68(5) . . ?
C9 N6 Au3 68.40(7) . 1_546 ?
C9 N6 Cu1 114.9(3) . . ?
Cu1 N7 Au3 85.9(3) . 1_546 ?
C15 N7 Au3 59.49(5) . 1_546 ?
C15 N7 Cu1 125.2(3) . . ?
C15 N7 C19 119.53(5) . . ?
C19 N7 Au3 135.09(5) . 1_546 ?
C19 N7 Cu1 115.0(3) . . ?
C20 N8 Cu1 113.9(3) . . ?
C24 N8 Cu1 124.8(3) . . ?
C24 N8 C20 119.39(6) . . ?
Au3 C1 Cu1 88.40(17) . 1_564 ?
N1 C1 Au3 143.54(4) . . ?
N1 C1 Cu1 118.18(17) . 1_564 ?
Au1 C2 Au1 115.6(2) 2_766 . ?
Au2 C2 Au1 57.2(3) . . ?
Au2 C2 Au1 58.41(19) . 2_766 ?
N2 C2 Au1 138.5(2) . 2_766 ?
N2 C2 Au1 104.1(3) . . ?
N2 C2 Au2 158.023(19) . . ?
Au1 C3 Au2 59.8(4) . . ?
Au1 C3 Cu1 173.4(5) . . ?
Cu1 C3 Au2 120.49(17) . . ?
N3 C3 Au1 164.2(4) . . ?
N3 C3 Au2 116.20(6) . . ?
N3 C3 Cu1 9.59(19) . . ?
Au1 C4 Au1 80.6(6) . 2_666 ?
N4 C4 Au1 110.97(19) . 2_666 ?
N4 C4 Au1 167.8(5) . . ?
N6 C5 Cu1 33.31(16) . . ?
N6 C5 C6 119.70(6) . . ?
C6 C5 Cu1 152.99(16) . . ?
C7 C6 C5 119.83(6) . . ?
C6 C7 Au2 135.28(6) . 1_556 ?
C8 C7 Au2 93.99(7) . 1_556 ?
C8 C7 C6 120.03(5) . . ?
C7 C8 C9 119.78(6) . . ?
Cu1 C9 Au3 79.2(3) . 1_546 ?
N6 C9 Au3 89.45(8) . 1_546 ?
N6 C9 Cu1 39.5(2) . . ?
N6 C9 C8 120.67(6) . . ?
N6 C9 C10 114.42(5) . . ?
C8 C9 Au3 102.25(7) . 1_546 ?
C8 C9 Cu1 160.1(2) . . ?
C8 C9 C10 124.89(6) . . ?
C10 C9 Au3 78.88(6) . 1_546 ?
C10 C9 Cu1 75.0(2) . . ?
Cu1 C10 Au3 78.5(3) . 1_546 ?
N5 C10 Au3 89.85(8) . 1_546 ?
N5 C10 Cu1 39.5(2) . . ?
N5 C10 C9 114.45(6) . . ?
N5 C10 C11 120.82(6) . . ?
C9 C10 Au3 75.79(6) . 1_546 ?
C9 C10 Cu1 75.0(2) . . ?
C11 C10 Au3 103.50(8) . 1_546 ?
C11 C10 Cu1 160.2(2) . . ?
C11 C10 C9 124.72(5) . . ?
C10 C11 Cu1 103.54(16) . 2_767 ?
C12 C11 Cu1 87.99(17) . 2_767 ?
C12 C11 C10 119.65(5) . . ?
C11 C12 C13 120.17(6) . . ?
C12 C13 C14 119.81(6) . . ?
N5 C14 Cu1 33.02(18) . . ?
N5 C14 C13 120.05(5) . . ?
C13 C14 Cu1 153.01(18) . . ?
Cu1 C15 Au3 81.2(2) . 1_546 ?
N7 C15 Au3 98.67(6) . 1_546 ?
N7 C15 Cu1 33.22(16) . . ?
N7 C15 C16 120.98(7) . . ?
C16 C15 Au3 115.92(6) . 1_546 ?
C16 C15 Cu1 153.83(16) . . ?
C17 C16 C15 119.60(7) . . ?
C16 C17 C18 120.30(5) . . ?
C17 C18 Au1 107.2(3) . 2_656 ?
C17 C18 C19 119.37(7) . . ?
C19 C18 Au1 126.5(3) . 2_656 ?
N7 C19 Cu1 39.5(2) . . ?
N7 C19 C18 119.96(7) . . ?
N7 C19 C20 114.22(6) . . ?
C18 C19 Cu1 159.3(2) . . ?
C18 C19 C20 125.79(6) . . ?
C20 C19 Cu1 74.8(2) . . ?
N8 C20 Cu1 40.1(2) . . ?
N8 C20 C19 114.73(6) . . ?
C19 C20 Cu1 75.2(2) . . ?
C21 C20 Cu1 161.0(2) . . ?
C21 C20 N8 121.42(7) . . ?
C21 C20 C19 123.69(5) . . ?
C20 C21 C22 117.98(6) . . ?
C21 C22 C23 120.78(6) . . ?
C24 C23 C22 119.14(7) . . ?
N8 C24 Cu1 33.6(2) . . ?
N8 C24 C23 120.57(6) . . ?
C23 C24 Cu1 153.8(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_RINTA01_aucup2              
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Low quality data for high pressure measurement
;
_vrf_THETM01_aucup2              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Low quality data for high pressure measurement
;
_vrf_PLAT020_aucup2              
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.256 Report
RESPONSE: Low quality data for high pressure measurement
;
_vrf_PLAT201_aucup2              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         30 Report
RESPONSE: Not enought data for anisotropic refinement
;
_vrf_PLAT082_aucup2              
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: Low quality data for high pressure measurement
;
_vrf_PLAT084_aucup2              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: Low quality data for high pressure measurement
;
_vrf_PLAT911_aucup2              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.388        619 Report
RESPONSE: Low quality data for high pressure measurement
;
# end Validation Reply Form
####################################################################### 
# 
# 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_comp8
_database_code_depnum_ccdc_archive 'CCDC 2078276'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2022-01-23 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-10-21
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.10.14 svn.r9718050b for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H24 Au2 Cu F6 N10, C2 H6 O S'
_chemical_formula_sum            'C44 H30 Au2 Cu F6 N10 O S'
_chemical_formula_weight         1318.31
_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 0.0033 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.8380(15)
_cell_length_b                   13.0922(5)
_cell_length_c                   16.6160(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.178(7)
_cell_angle_gamma                90
_cell_volume                     4413.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5483
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      23.0800
_cell_measurement_theta_min      3.7820
_shelx_estimated_absorpt_T_max   0.504
_shelx_estimated_absorpt_T_min   0.186
_exptl_absorpt_coefficient_mu    7.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2516
_exptl_crystal_preparation       'recristallization from DMSO'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22944
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.305
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  57.00   1.00   25.00    --  -10.13  37.00 -30.00   26
  2  ω    -12.00  86.00   1.00   25.00    --   11.30  37.00 120.00   98
  3  ω    -41.00 -15.00   1.00   25.00    --   11.30 -37.00  60.00   26
  4  ω    -56.00  39.00   1.00   25.00    --   11.30 -57.00  30.00   95
  5  ω     11.00  64.00   1.00   25.00    --   11.30  57.00 -90.00   53
  6  ω    -60.00 -34.00   1.00   25.00    --   11.30 -37.00-120.00   26
  7  ω     -5.00  83.00   1.00   25.00    --   11.30  57.00-180.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_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                3206
_reflns_number_total             4518
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4518
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.041
_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)+(0.0280P)²+6.5468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0769
_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. Restrained distances
 C1A-O1 \\sim O1-C22
 with sigma of 0.001
 C21-C18 \\sim C21-F2A \\sim C21-F1A \\sim C21-F3A
 with sigma of 0.001
 F2A-F1A \\sim F2A-F3A \\sim F1A-F3A
 with sigma of 0.002
 C18-F2A \\sim C18-F2B
 with sigma of 0.04
 F2A-F1A \\sim F2B-F1B
 with sigma of 0.04
 C18-F3A \\sim C18-F3B
 with sigma of 0.04
 C18-F1A \\sim C18-F1B
 with sigma of 0.04
 F1A-F3A \\sim F1B-F3B
 with sigma of 0.04
 F2A-F3A \\sim F2B-F3B
 with sigma of 0.04
3. Rigid bond restraints
 F3A, C21, F1A, F2A, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, N1, Cu1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu1, N1, C1, Au1, C2, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F3A \\sim C21 \\sim F2A \\sim F1A \\sim C18: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 1.7A
C1 \\sim N1 \\sim Cu1: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
Cu1 \\sim N1 \\sim C1 \\sim Au1 \\sim C2 \\sim N2: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 1.7A
Uanis(F3A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(F1A)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Cu1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(Au1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 S1, O1, C22, C1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F2A, F3A, F1A, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C21, F2A, F1A, F3A, F2B, F1B, F3B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: F2A(0.55) F1A(0.55) F3A(0.55) S1(0.5) O1(0.5) C22(0.5) H22A(0.5)
 H22B(0.5) H22C(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) F2B(0.45) F1B(0.45)
 F3B(0.45)
7.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C10(H10), C19(H19), C16(H16), C13(H13), C12(H12), C11(H11),
 C17(H17), C3(H3), C6(H6), C4(H4), C5(H5)
7.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.42156(2) 0.90133(2) 0.50340(2) 0.06384(11) Uani 1 1 d . U . . .
N4 N 0.4642(2) 0.5148(3) 0.6655(2) 0.0383(9) Uani 1 1 d . . . . .
N5 N 0.4382(2) 0.3649(3) 0.6085(2) 0.0442(10) Uani 1 1 d . . . . .
C7 C 0.3661(2) 0.5669(3) 0.7096(3) 0.0394(11) Uani 1 1 d . . . . .
N3 N 0.40319(19) 0.6443(3) 0.7483(2) 0.0394(9) Uani 1 1 d . . . . .
C14 C 0.4864(3) 0.4378(4) 0.6291(3) 0.0402(11) Uani 1 1 d . . . . .
C20 C 0.5785(3) 0.5146(4) 0.5820(3) 0.0445(12) Uani 1 1 d . . . . .
H20 H 0.554119 0.574583 0.571696 0.053 Uiso 1 1 calc R U . . .
C9 C 0.3828(3) 0.3993(4) 0.6346(3) 0.0435(12) Uani 1 1 d . . . . .
C8 C 0.4013(2) 0.4937(3) 0.6701(3) 0.0362(11) Uani 1 1 d . . . . .
C15 C 0.5518(3) 0.4299(4) 0.6125(3) 0.0429(12) Uani 1 1 d . . . . .
C10 C 0.3262(3) 0.3365(4) 0.6202(3) 0.0604(15) Uani 1 1 d . . . . .
H10 H 0.289294 0.355613 0.639239 0.073 Uiso 1 1 calc R U . . .
C19 C 0.6406(3) 0.5108(4) 0.5670(3) 0.0496(13) Uani 1 1 d . . . . .
H19 H 0.657296 0.568521 0.546333 0.059 Uiso 1 1 calc R U . . .
C16 C 0.5900(3) 0.3416(4) 0.6282(4) 0.0585(15) Uani 1 1 d . . . . .
H16 H 0.573598 0.284334 0.649824 0.070 Uiso 1 1 calc R U . . .
C13 C 0.4362(3) 0.2749(4) 0.5633(3) 0.0605(16) Uani 1 1 d . . . . .
H13 H 0.472326 0.254102 0.543420 0.073 Uiso 1 1 calc R U . . .
C12 C 0.3803(4) 0.2186(5) 0.5491(4) 0.078(2) Uani 1 1 d . . . . .
H12 H 0.378208 0.158286 0.519026 0.094 Uiso 1 1 calc R U . . .
C11 C 0.3264(4) 0.2489(5) 0.5785(4) 0.0778(19) Uani 1 1 d . . . . .
H11 H 0.289234 0.207365 0.569149 0.093 Uiso 1 1 calc R U . . .
C18 C 0.6793(2) 0.4232(4) 0.5817(3) 0.0506(13) Uani 1 1 d D U . . .
C17 C 0.6517(3) 0.3386(4) 0.6120(4) 0.0626(15) Uani 1 1 d . . . . .
H17 H 0.675754 0.278268 0.621448 0.075 Uiso 1 1 calc R U . . .
C3 C 0.3738(3) 0.7185(4) 0.7821(3) 0.0533(14) Uani 1 1 d . . . . .
H3 H 0.399012 0.773437 0.806794 0.064 Uiso 1 1 calc R U . . .
C6 C 0.2993(3) 0.5626(4) 0.7076(3) 0.0540(14) Uani 1 1 d . . . . .
H6 H 0.274093 0.508427 0.681402 0.065 Uiso 1 1 calc R U . . .
C4 C 0.3084(3) 0.7168(5) 0.7818(4) 0.0641(16) Uani 1 1 d . . . . .
H4 H 0.289857 0.768900 0.807107 0.077 Uiso 1 1 calc R U . . .
C5 C 0.2703(3) 0.6381(5) 0.7442(4) 0.0646(16) Uani 1 1 d . . . . .
H5 H 0.225523 0.635582 0.743407 0.078 Uiso 1 1 calc R U . . .
Cu1 Cu 0.500000 0.64628(5) 0.750000 0.03615(19) Uani 1 2 d S TU P . .
C1 C 0.4601(3) 0.8066(4) 0.5943(4) 0.0638(15) Uani 1 1 d . U . . .
C2 C 0.3775(4) 0.9955(5) 0.4148(4) 0.0678(17) Uani 1 1 d . U . . .
N1 N 0.4792(3) 0.7541(4) 0.6492(4) 0.0710(14) Uani 1 1 d . U . . .
N2 N 0.3496(3) 1.0499(4) 0.3672(4) 0.0852(17) Uani 1 1 d . U . . .
C21 C 0.7406(2) 0.4187(4) 0.5652(3) 0.0745(13) Uani 1 1 d D U . . .
F2A F 0.7838(4) 0.3478(7) 0.6069(5) 0.104(3) Uani 0.55 1 d D U P A 1
F1A F 0.7408(4) 0.3964(7) 0.4849(4) 0.099(2) Uani 0.55 1 d D U P A 1
F3A F 0.7777(4) 0.5058(6) 0.5781(7) 0.120(3) Uani 0.55 1 d D U P A 1
S1 S 0.5016(2) 0.1027(3) 0.7111(2) 0.0772(10) Uani 0.5 1 d . . P B -1
O1 O 0.4931(13) 0.2053(6) 0.7616(13) 0.089(5) Uani 0.5 1 d D . P B -1
C22 C 0.4267(13) 0.0395(16) 0.7080(14) 0.115(7) Uani 0.5 1 d D . P B -1
H22A H 0.406466 0.067410 0.749541 0.172 Uiso 0.5 1 calc R U P B -1
H22B H 0.434906 -0.032025 0.718213 0.172 Uiso 0.5 1 calc R U P B -1
H22C H 0.397889 0.048603 0.654503 0.172 Uiso 0.5 1 calc R U P B -1
C1A C 0.5557(13) 0.0318(15) 0.7624(16) 0.125(7) Uani 0.5 1 d D . P B -1
H1AA H 0.593806 0.071661 0.786876 0.188 Uiso 0.5 1 calc R U P B -1
H1AB H 0.567589 -0.019149 0.726874 0.188 Uiso 0.5 1 calc R U P B -1
H1AC H 0.539027 -0.000946 0.805191 0.188 Uiso 0.5 1 calc R U P B -1
F2B F 0.7891(5) 0.4420(13) 0.6356(7) 0.130(4) Uani 0.45 1 d D . P A 2
F1B F 0.7618(6) 0.3375(9) 0.5409(12) 0.132(4) Uani 0.45 1 d D . P A 2
F3B F 0.7553(6) 0.4941(10) 0.5170(8) 0.111(3) Uani 0.45 1 d D . 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 C1 1.978(7) . ?
Au1 C2 1.978(7) . ?
N4 C14 1.314(6) . ?
N4 C8 1.358(6) . ?
N4 Cu1 2.238(4) . ?
N5 C14 1.370(6) . ?
N5 C9 1.397(6) . ?
N5 C13 1.393(6) . ?
C7 N3 1.346(6) . ?
C7 C8 1.450(6) . ?
C7 C6 1.387(7) . ?
N3 C3 1.339(6) . ?
N3 Cu1 2.011(4) . ?
C14 C15 1.454(7) . ?
C20 C15 1.387(6) . ?
C20 C19 1.374(7) . ?
C9 C8 1.385(6) . ?
C9 C10 1.414(7) . ?
C15 C16 1.395(7) . ?
C10 C11 1.339(8) . ?
C19 C18 1.390(7) . ?
C16 C17 1.372(8) . ?
C13 C12 1.352(9) . ?
C12 C11 1.382(9) . ?
C18 C17 1.394(7) . ?
C18 C21 1.368(3) . ?
C3 C4 1.362(8) . ?
C6 C5 1.371(8) . ?
C4 C5 1.362(8) . ?
Cu1 N1 2.158(5) . ?
Cu1 N1 2.158(5) 2_656 ?
C1 N1 1.138(7) . ?
C2 N2 1.123(7) . ?
C21 F2A 1.367(3) . ?
C21 F1A 1.367(3) . ?
C21 F3A 1.367(3) . ?
C21 F2B 1.395(11) . ?
C21 F1B 1.252(11) . ?
C21 F3B 1.349(11) . ?
S1 O1 1.615(13) . ?
S1 C22 1.76(2) . ?
S1 C1A 1.555(18) . ?

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 C2 176.2(3) . . ?
C14 N4 C8 108.3(4) . . ?
C14 N4 Cu1 141.0(3) . . ?
C8 N4 Cu1 108.0(3) . . ?
C14 N5 C9 108.0(4) . . ?
C14 N5 C13 130.8(5) . . ?
C13 N5 C9 121.0(5) . . ?
N3 C7 C8 114.8(4) . . ?
N3 C7 C6 120.3(4) . . ?
C6 C7 C8 124.8(5) . . ?
C7 N3 Cu1 118.7(3) . . ?
C3 N3 C7 118.6(4) . . ?
C3 N3 Cu1 122.6(4) . . ?
N4 C14 N5 109.6(4) . . ?
N4 C14 C15 125.8(4) . . ?
N5 C14 C15 124.6(4) . . ?
C19 C20 C15 120.7(5) . . ?
N5 C9 C10 118.4(5) . . ?
C8 C9 N5 104.5(4) . . ?
C8 C9 C10 137.1(5) . . ?
N4 C8 C7 118.9(4) . . ?
N4 C8 C9 109.7(4) . . ?
C9 C8 C7 131.4(5) . . ?
C20 C15 C14 119.0(4) . . ?
C20 C15 C16 118.1(5) . . ?
C16 C15 C14 122.9(4) . . ?
C11 C10 C9 119.0(6) . . ?
C20 C19 C18 122.0(5) . . ?
C17 C16 C15 120.5(5) . . ?
C12 C13 N5 118.4(6) . . ?
C13 C12 C11 121.2(6) . . ?
C10 C11 C12 121.8(6) . . ?
C19 C18 C17 116.6(5) . . ?
C21 C18 C19 122.1(5) . . ?
C21 C18 C17 121.3(5) . . ?
C16 C17 C18 122.0(5) . . ?
N3 C3 C4 122.7(5) . . ?
C5 C6 C7 120.2(5) . . ?
C3 C4 C5 119.5(5) . . ?
C4 C5 C6 118.6(6) . . ?
N4 Cu1 N4 79.49(18) . 2_656 ?
N3 Cu1 N4 77.94(15) . . ?
N3 Cu1 N4 77.94(15) 2_656 2_656 ?
N3 Cu1 N4 100.89(15) . 2_656 ?
N3 Cu1 N4 100.89(15) 2_656 . ?
N3 Cu1 N3 178.5(2) . 2_656 ?
N3 Cu1 N1 88.50(17) . . ?
N3 Cu1 N1 92.48(18) . 2_656 ?
N3 Cu1 N1 88.50(17) 2_656 2_656 ?
N3 Cu1 N1 92.48(18) 2_656 . ?
N1 Cu1 N4 92.12(17) 2_656 2_656 ?
N1 Cu1 N4 165.70(16) . 2_656 ?
N1 Cu1 N4 92.12(17) . . ?
N1 Cu1 N4 165.70(16) 2_656 . ?
N1 Cu1 N1 98.3(3) 2_656 . ?
N1 C1 Au1 175.6(6) . . ?
N2 C2 Au1 175.7(6) . . ?
C1 N1 Cu1 171.2(5) . . ?
C18 C21 F2B 110.7(6) . . ?
F2A C21 C18 117.7(5) . . ?
F2A C21 F1A 101.6(3) . . ?
F1A C21 C18 114.6(5) . . ?
F3A C21 C18 116.9(6) . . ?
F3A C21 F2A 101.7(3) . . ?
F3A C21 F1A 101.7(3) . . ?
F1B C21 C18 121.1(7) . . ?
F1B C21 F2B 102.4(9) . . ?
F1B C21 F3B 106.6(8) . . ?
F3B C21 C18 115.8(6) . . ?
F3B C21 F2B 96.8(8) . . ?
O1 S1 C22 101.8(11) . . ?
C1A S1 O1 111.3(10) . . ?
C1A S1 C22 105.2(11) . . ?

_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_jacopo243
_database_code_depnum_ccdc_archive 'CCDC 2078285'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2022-02-08 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2019-10-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 Au Cu N6, C2 Au N2'
_chemical_formula_sum            'C24 H16 Au2 Cu N8'
_chemical_formula_weight         873.92
_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 0.0033 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'
Cu Cu 0.3201 1.2651 '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'

_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                   9.9689(3)
_cell_length_b                   11.1085(4)
_cell_length_c                   12.3564(4)
_cell_angle_alpha                98.799(3)
_cell_angle_beta                 106.251(3)
_cell_angle_gamma                101.677(3)
_cell_volume                     1254.11(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12103
_cell_measurement_temperature    343(5)
_cell_measurement_theta_max      43.7790
_cell_measurement_theta_min      3.8440
_shelx_estimated_absorpt_T_max   0.143
_shelx_estimated_absorpt_T_min   0.106
_exptl_absorpt_coefficient_mu    12.538
_exptl_absorpt_correction_T_max  0.02616
_exptl_absorpt_correction_T_min  0.01315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            69157
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         3.505
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      343(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  24.00   1.00   10.00    --    0.31 -57.00-180.00   46
  2  ω    -32.00  -4.00   1.00   10.00    --  -47.46  70.00 114.59   28
  3  ω    -52.00 -20.00   1.00   10.00    --  -47.46 -57.00 -90.00   32
  4  ω    -12.00  14.00   1.00   10.00    --  -47.46  69.00 136.18   26
  5  ω    -78.00   9.00   1.00   10.00    --  -47.46  70.00  63.50   87
  6  ω    -76.00 -26.00   1.00   10.00    --  -47.46  70.00  13.36   50
  7  ω   -117.00 -77.00   1.00   10.00    --  -47.46 -64.00 130.05   40
  8  ω    -74.00 -36.00   1.00   10.00    --  -47.46  70.00 -27.32   38
  9  ω     -2.00  24.00   1.00   10.00    --  -47.46  70.00 -27.32   26
 10  ω    -76.00 -25.00   1.00   10.00    --  -47.46  69.00 172.97   51
 11  ω   -119.00 -80.00   1.00   10.00    --  -47.46 -59.00-178.28   39
 12  ω    -77.00 -20.00   1.00   10.00    --  -47.46 -59.00-178.28   57
 13  ω   -121.00 -96.00   1.00   10.00    --  -47.46 -28.00 167.41   25
 14  ω    -80.00 -31.00   1.00   10.00    --  -47.46 -28.00 167.41   49
 15  ω    -74.00 -29.00   1.00   10.00    --  -47.46  69.00 136.18   45
 16  ω    -14.00  12.00   1.00   10.00    --  -47.46  70.00  13.36   26
 17  ω    -82.00 -56.00   1.00   10.00    --  -47.46 -61.00 -48.66   26
 18  ω    -44.00 -18.00   1.00   10.00    --  -47.46 -61.00 -48.66   26
 19  ω    -95.00 -69.00   1.00   10.00    --  -47.46 -57.00  30.00   26
 20  ω    -46.00 -19.00   1.00   10.00    --  -47.46 -57.00  30.00   27
 21  ω    -77.00 -18.00   1.00   10.00    --  -47.46 -63.00  -5.44   59
 22  ω   -113.00 -87.00   1.00   10.00    --  -47.46 -65.00 122.00   26
 23  ω    -63.00 -21.00   1.00   10.00    --  -47.46 -65.00 122.00   42
 24  ω   -111.00 -71.00   1.00   10.00    --  -47.46 -38.00  57.16   40
 25  ω    -67.00 -23.00   1.00   10.00    --  -47.46 -38.00  57.16   44
 26  ω   -105.00 -79.00   1.00   10.00    --  -47.46 -57.00 150.00   26
 27  ω    -44.00 -19.00   1.00   10.00    --  -47.46 -57.00 150.00   25
 28  ω    -75.00 -26.00   1.00   10.00    --  -47.46  54.00-127.68   49
 29  ω     -5.00  22.00   1.00   10.00    --  -47.46  54.00-127.68   27
 30  ω   -110.00 -70.00   1.00   10.00    --  -47.46 -57.00 -90.00   40
 31  ω    -78.00 -53.00   1.00   10.00    --  -47.46  70.00 114.59   25
 32  ω    -60.00 -18.00   1.00   10.00    --  -47.46 -62.00-129.09   42
 33  ω    -51.00 -18.00   1.00   10.00    --  -47.46 -64.00 130.05   33
 34  ω    -72.00 -38.00   1.00   10.00    --  -47.46  37.00-150.00   34
 35  ω    -31.00  27.00   1.00   10.00    --  -47.46  37.00-150.00   58
 36  ω   -114.00 -28.00   1.00   10.00    --  -47.46 -37.00 -60.00   86
 37  ω   -120.00 -90.00   1.00   10.00    --  -47.46 -57.00  60.00   30
 38  ω    -72.00 -23.00   1.00   10.00    --  -47.46 -57.00  60.00   49
 39  ω    -86.00 -18.00   1.00   10.00    --  -47.46  19.00 120.00   68
 40  ω    -14.00  33.00   1.00   10.00    --  -47.46  19.00 120.00   47
 41  ω    -47.00 -21.00   1.00   10.00    --  -47.46 -19.00 -60.00   26
 42  ω    -69.00 -43.00   1.00   10.00    --  -47.46  57.00 -30.00   26
 43  ω    -37.00  15.00   1.00   10.00    --  -47.46  57.00 -30.00   52
 44  ω    -75.00 -41.00   1.00   10.00    --  -47.46  68.00-103.85   34
 45  ω    -20.00  24.00   1.00   10.00    --  -47.46  68.00-103.85   44
 46  ω    -56.00 -29.00   1.00   10.00    --  -47.46  37.00 -30.00   27
 47  ω    -17.00  14.00   1.00   10.00    --  -47.46  37.00 -30.00   31
 48  ω    -77.00 -44.00   1.00   10.00    --  -47.46  70.00-142.72   33
 49  ω    -11.00  23.00   1.00   10.00    --  -47.46  70.00-142.72   34
 50  ω   -116.00 -91.00   1.00   10.00    --  -47.46 -19.00-180.00   25
 51  ω    -40.00 -14.00   1.00   10.00    --  -47.46 -19.00-180.00   26
 52  ω   -122.00 -71.00   1.00   10.00    --  -47.46 -19.00 -60.00   51
 53  ω     43.00  79.00   1.00   10.00    --   48.09 -70.00 138.35   36
 54  ω     37.00  79.00   1.00   10.00    --   48.09 -70.00-171.31   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0439724000
_diffrn_orient_matrix_UB_12      0.0109742000
_diffrn_orient_matrix_UB_13      -0.0516443000
_diffrn_orient_matrix_UB_21      0.0447538000
_diffrn_orient_matrix_UB_22      -0.0212167000
_diffrn_orient_matrix_UB_23      -0.0302370000
_diffrn_orient_matrix_UB_31      -0.0441513000
_diffrn_orient_matrix_UB_32      -0.0624738000
_diffrn_orient_matrix_UB_33      -0.0134432000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5505
_reflns_number_total             7640
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.00259(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         7640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.035
_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)+(0.0248P)²+0.7268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0733
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C21(H21), C24(H24), C18(H18), C14(H14), C22(H22), C6(H6), C16(H16),
 C8(H8), C11(H11), C17(H17), C12(H12), C7(H7), C23(H23), C13(H13), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.000000 0.500000 0.500000 0.05818(9) Uani 1 2 d S T P . .
Au3 Au 0.000000 1.000000 0.000000 0.06506(10) Uani 1 2 d S T P . .
Cu1 Cu 0.24541(6) 0.77418(5) 0.18406(5) 0.04355(14) Uani 1 1 d . . . . .
N7 N 0.2458(4) 0.7591(3) 0.0188(3) 0.0459(9) Uani 1 1 d . . . . .
N8 N 0.0392(4) 0.6891(4) 0.1029(3) 0.0471(9) Uani 1 1 d . . . . .
N6 N 0.4526(4) 0.8655(4) 0.2614(3) 0.0496(9) Uani 1 1 d . . . . .
N1 N 0.2651(4) 0.6578(4) 0.2956(4) 0.0545(10) Uani 1 1 d . . . . .
C1 C 0.2910(5) 0.6134(4) 0.3730(4) 0.0487(11) Uani 1 1 d . . . . .
C19 C 0.1145(5) 0.7072(4) -0.0615(4) 0.0472(11) Uani 1 1 d . . . . .
C20 C -0.0024(5) 0.6682(4) -0.0131(4) 0.0462(11) Uani 1 1 d . . . . .
N5 N 0.2252(4) 0.9437(4) 0.2740(3) 0.0472(9) Uani 1 1 d . . . . .
C10 C 0.4800(6) 0.9826(5) 0.3250(4) 0.0547(13) Uani 1 1 d . . . . .
C15 C 0.3594(6) 0.7958(5) -0.0178(5) 0.0629(14) Uani 1 1 d . . . . .
H15 H 0.450059 0.833304 0.036621 0.075 Uiso 1 1 calc R . . . .
C9 C 0.3526(6) 1.0290(4) 0.3252(4) 0.0538(12) Uani 1 1 d . . . . .
C21 C -0.1474(6) 0.6142(5) -0.0783(5) 0.0668(16) Uani 1 1 d . . . . .
H21 H -0.176927 0.601294 -0.158484 0.080 Uiso 1 1 calc R . . . .
C24 C -0.0575(6) 0.6548(5) 0.1543(5) 0.0592(13) Uani 1 1 d . . . . .
H24 H -0.027646 0.668357 0.234489 0.071 Uiso 1 1 calc R . . . .
C18 C 0.0972(7) 0.6887(6) -0.1783(5) 0.0735(17) Uani 1 1 d . . . . .
H18 H 0.006536 0.651437 -0.232816 0.088 Uiso 1 1 calc R . . . .
C14 C 0.5607(6) 0.8132(6) 0.2619(5) 0.0669(15) Uani 1 1 d . . . . .
H14 H 0.540699 0.732201 0.217609 0.080 Uiso 1 1 calc R . . . .
C22 C -0.2451(6) 0.5808(5) -0.0234(6) 0.0747(18) Uani 1 1 d . . . . .
H22 H -0.342075 0.544966 -0.065849 0.090 Uiso 1 1 calc R . . . .
C6 C 0.1051(8) 1.0962(6) 0.3261(6) 0.0824(19) Uani 1 1 d . . . . .
H6 H 0.019026 1.116346 0.326079 0.099 Uiso 1 1 calc R . . . .
C16 C 0.3454(8) 0.7797(7) -0.1328(6) 0.0820(19) Uani 1 1 d . . . . .
H16 H 0.425769 0.805844 -0.155767 0.098 Uiso 1 1 calc R . . . .
C8 C 0.3587(8) 1.1512(6) 0.3768(6) 0.088(2) Uani 1 1 d . . . . .
H8 H 0.447274 1.210656 0.411307 0.106 Uiso 1 1 calc R . . . .
C11 C 0.6215(7) 1.0473(6) 0.3898(5) 0.0762(18) Uani 1 1 d . . . . .
H11 H 0.641260 1.128483 0.433776 0.091 Uiso 1 1 calc R . . . .
C17 C 0.2147(9) 0.7257(7) -0.2125(5) 0.089(2) Uani 1 1 d . . . . .
H17 H 0.204647 0.713679 -0.290852 0.107 Uiso 1 1 calc R . . . .
C12 C 0.7308(7) 0.9923(8) 0.3890(6) 0.086(2) Uani 1 1 d . . . . .
H12 H 0.825670 1.035759 0.431964 0.104 Uiso 1 1 calc R . . . .
C7 C 0.2334(10) 1.1829(6) 0.3761(7) 0.100(2) Uani 1 1 d . . . . .
H7 H 0.236339 1.264473 0.410153 0.120 Uiso 1 1 calc R . . . .
N3 N 0.0031(6) 0.2343(6) 0.5493(5) 0.0797(15) Uani 1 1 d . . . . .
C3 C 0.0028(6) 0.3306(6) 0.5308(5) 0.0611(14) Uani 1 1 d . . . . .
N4 N 0.2978(10) 1.0947(9) -0.0287(11) 0.179(5) Uani 1 1 d . . . . .
Au2 Au 0.34237(2) 0.55070(2) 0.51744(2) 0.04968(7) Uani 1 1 d . . . . .
N2 N 0.4352(6) 0.4826(5) 0.7569(5) 0.0781(14) Uani 1 1 d . . . . .
C2 C 0.4018(6) 0.5039(5) 0.6686(5) 0.0586(13) Uani 1 1 d . . . . .
C4 C 0.1917(8) 1.0601(7) -0.0139(7) 0.093(2) Uani 1 1 d . . . . .
C23 C -0.2008(6) 0.5996(5) 0.0931(6) 0.0698(16) Uani 1 1 d . . . . .
H23 H -0.266500 0.575602 0.131326 0.084 Uiso 1 1 calc R . . . .
C13 C 0.7019(6) 0.8748(8) 0.3259(6) 0.085(2) Uani 1 1 d . . . . .
H13 H 0.776006 0.835749 0.325464 0.102 Uiso 1 1 calc R . . . .
C5 C 0.1053(6) 0.9780(5) 0.2756(5) 0.0602(13) Uani 1 1 d . . . . .
H5 H 0.016958 0.918424 0.240342 0.072 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 C3 1.980(7) . ?
Au1 C3 1.980(7) 2_566 ?
Au1 Au2 3.2842(2) 2_566 ?
Au1 Au2 3.2842(2) . ?
Au3 C4 1.957(8) 2_575 ?
Au3 C4 1.957(8) . ?
Cu1 N7 2.024(4) . ?
Cu1 N8 1.973(4) . ?
Cu1 N6 1.990(4) . ?
Cu1 N1 2.027(4) . ?
Cu1 N5 2.112(4) . ?
N7 C19 1.350(6) . ?
N7 C15 1.345(6) . ?
N8 C20 1.344(6) . ?
N8 C24 1.322(6) . ?
N6 C10 1.344(6) . ?
N6 C14 1.323(7) . ?
N1 C1 1.132(6) . ?
C1 Au2 1.986(5) . ?
C19 C20 1.473(7) . ?
C19 C18 1.382(7) . ?
C20 C21 1.396(7) . ?
N5 C9 1.339(6) . ?
N5 C5 1.330(6) . ?
C10 C9 1.464(8) . ?
C10 C11 1.390(7) . ?
C15 C16 1.368(8) . ?
C9 C8 1.390(8) . ?
C21 C22 1.359(8) . ?
C24 C23 1.373(7) . ?
C18 C17 1.362(9) . ?
C14 C13 1.377(8) . ?
C22 C23 1.351(9) . ?
C6 C7 1.350(10) . ?
C6 C5 1.365(8) . ?
C16 C17 1.346(9) . ?
C8 C7 1.362(10) . ?
C11 C12 1.355(10) . ?
C12 C13 1.343(10) . ?
N3 C3 1.128(7) . ?
N4 C4 1.124(9) . ?
Au2 C2 1.978(6) . ?
N2 C2 1.125(7) . ?

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 C3 180.0(3) . 2_566 ?
C3 Au1 Au2 90.68(15) 2_566 . ?
C3 Au1 Au2 89.32(15) . . ?
C3 Au1 Au2 89.32(15) 2_566 2_566 ?
C3 Au1 Au2 90.68(15) . 2_566 ?
Au2 Au1 Au2 180.0 2_566 . ?
C4 Au3 C4 180.0 2_575 . ?
N7 Cu1 N1 133.95(16) . . ?
N7 Cu1 N5 119.34(15) . . ?
N8 Cu1 N7 80.86(16) . . ?
N8 Cu1 N6 177.43(17) . . ?
N8 Cu1 N1 93.09(17) . . ?
N8 Cu1 N5 99.70(16) . . ?
N6 Cu1 N7 97.47(16) . . ?
N6 Cu1 N1 89.47(16) . . ?
N6 Cu1 N5 79.39(16) . . ?
N1 Cu1 N5 106.70(16) . . ?
C19 N7 Cu1 114.2(3) . . ?
C15 N7 Cu1 127.6(4) . . ?
C15 N7 C19 118.2(4) . . ?
C20 N8 Cu1 115.7(3) . . ?
C24 N8 Cu1 124.9(4) . . ?
C24 N8 C20 119.4(4) . . ?
C10 N6 Cu1 116.5(3) . . ?
C14 N6 Cu1 123.6(4) . . ?
C14 N6 C10 119.5(4) . . ?
C1 N1 Cu1 166.9(4) . . ?
N1 C1 Au2 174.9(4) . . ?
N7 C19 C20 114.1(4) . . ?
N7 C19 C18 121.2(5) . . ?
C18 C19 C20 124.6(5) . . ?
N8 C20 C19 115.0(4) . . ?
N8 C20 C21 120.2(5) . . ?
C21 C20 C19 124.8(5) . . ?
C9 N5 Cu1 112.5(3) . . ?
C5 N5 Cu1 128.7(3) . . ?
C5 N5 C9 118.4(5) . . ?
N6 C10 C9 115.5(4) . . ?
N6 C10 C11 119.6(6) . . ?
C11 C10 C9 124.8(5) . . ?
N7 C15 C16 121.9(6) . . ?
N5 C9 C10 115.3(4) . . ?
N5 C9 C8 120.5(6) . . ?
C8 C9 C10 124.1(5) . . ?
C22 C21 C20 119.3(5) . . ?
N8 C24 C23 122.2(5) . . ?
C17 C18 C19 119.2(6) . . ?
N6 C14 C13 122.2(6) . . ?
C23 C22 C21 119.8(5) . . ?
C7 C6 C5 118.1(6) . . ?
C17 C16 C15 119.6(6) . . ?
C7 C8 C9 119.3(6) . . ?
C12 C11 C10 120.0(6) . . ?
C16 C17 C18 119.9(6) . . ?
C13 C12 C11 119.9(6) . . ?
C6 C7 C8 120.1(6) . . ?
N3 C3 Au1 179.0(6) . . ?
C1 Au2 Au1 87.41(14) . . ?
C2 Au2 Au1 94.07(16) . . ?
C2 Au2 C1 175.0(2) . . ?
N2 C2 Au2 176.8(6) . . ?
N4 C4 Au3 175.8(10) . . ?
C22 C23 C24 119.2(6) . . ?
C12 C13 C14 118.9(6) . . ?
N5 C5 C6 123.5(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 2.019
_oxdiff_exptl_absorpt_empirical_full_min 0.702
####################################################################### 
# 
# 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_jacopo150
_database_code_depnum_ccdc_archive 'CCDC 2078281'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2022-02-08 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2019-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H16 Au1.5 Cu N7, Au0.5 C N'
_chemical_formula_sum            'C24 H16 Au2 Cu N8'
_chemical_formula_weight         873.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H16 N8 Au2 Cu1'
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'
Cu Cu 0.3201 1.2651 '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'

_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                   9.9382(3)
_cell_length_b                   10.9997(3)
_cell_length_c                   12.2677(3)
_cell_angle_alpha                99.233(2)
_cell_angle_beta                 106.193(2)
_cell_angle_gamma                100.783(2)
_cell_volume                     1232.57(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14831
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.9290
_cell_measurement_theta_min      1.9330
_shelx_estimated_absorpt_T_max   0.143
_shelx_estimated_absorpt_T_min   0.106
_exptl_absorpt_coefficient_mu    12.758
_exptl_absorpt_correction_T_max  0.01917
_exptl_absorpt_correction_T_min  0.00582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             806
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'recrystallized from Ethanol:water'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11170
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         1.774
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.21 185.82   0.30   10.00    --   30.00  73.87 -25.79  606
  2  ω      4.21 185.82   0.30   10.00    --   30.00  73.87  64.21  606
  3  ω      4.21 185.82   0.30   10.00    --   30.00  73.87 154.21  606
  4  ω      4.21 185.82   0.30   10.00    --   30.00  73.87-115.79  606
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0602978000
_diffrn_orient_matrix_UB_12      0.0235017000
_diffrn_orient_matrix_UB_13      0.0050072000
_diffrn_orient_matrix_UB_21      -0.0215432000
_diffrn_orient_matrix_UB_22      -0.0506373000
_diffrn_orient_matrix_UB_23      0.0255455000
_diffrn_orient_matrix_UB_31      0.0421295000
_diffrn_orient_matrix_UB_32      0.0377242000
_diffrn_orient_matrix_UB_33      0.0560472000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4364
_reflns_number_total             5040
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.246
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5040
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.044
_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)+(0.0799P)²+2.8105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1268
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C15(H15), C11(H11), C16(H16), C7(H7), C6(H6), C5(H5), C17(H17),
 C18(H18), C23(H23), C8(H8), C14(H14), C12(H12), C13(H13), C22(H22), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.34217(3) 0.55030(3) 0.51791(3) 0.04926(13) Uani 1 1 d . . . . .
Au2 Au 0.000000 0.500000 0.500000 0.05364(15) Uani 1 2 d S T P . .
Au3 Au 0.000000 1.000000 0.000000 0.05537(15) Uani 1 2 d S T P . .
Cu1 Cu 0.24747(10) 0.77556(10) 0.18067(8) 0.0460(2) Uani 1 1 d . . . . .
C1 C 0.2932(8) 0.6148(8) 0.3731(7) 0.0451(17) Uani 1 1 d . . . . .
C24 C 0.5636(10) 0.8150(10) 0.2590(9) 0.061(2) Uani 1 1 d . . . . .
H24 H 0.544461 0.731910 0.212687 0.074 Uiso 1 1 calc R . . . .
C4 C 0.1910(10) 1.0617(10) -0.0170(11) 0.068(3) Uani 1 1 d . . . . .
C15 C 0.0999(10) 0.9784(9) 0.2756(8) 0.054(2) Uani 1 1 d . . . . .
H15 H 0.010695 0.917111 0.237580 0.065 Uiso 1 1 calc R . . . .
C11 C 0.1026(11) 0.6916(9) -0.1847(8) 0.061(2) Uani 1 1 d . . . . .
H11 H 0.010416 0.653317 -0.241029 0.073 Uiso 1 1 calc R . . . .
C16 C 0.0968(12) 1.0957(10) 0.3293(9) 0.066(2) Uani 1 1 d . . . . .
H16 H 0.007871 1.115107 0.330286 0.079 Uiso 1 1 calc R . . . .
C7 C -0.2425(10) 0.5801(10) -0.0303(10) 0.068(3) Uani 1 1 d . . . . .
H7 H -0.341161 0.543525 -0.074390 0.081 Uiso 1 1 calc R . . . .
C6 C -0.1980(10) 0.5967(9) 0.0861(9) 0.061(2) Uani 1 1 d . . . . .
H6 H -0.264569 0.568952 0.124811 0.073 Uiso 1 1 calc R . . . .
C5 C -0.0568(10) 0.6536(9) 0.1490(8) 0.057(2) Uani 1 1 d . . . . .
H5 H -0.028065 0.668157 0.231530 0.068 Uiso 1 1 calc R . . . .
C17 C 0.2257(13) 1.1856(11) 0.3820(11) 0.079(3) Uani 1 1 d . . . . .
H17 H 0.226575 1.268912 0.418412 0.095 Uiso 1 1 calc R . . . .
C18 C 0.3543(12) 1.1540(10) 0.3817(10) 0.071(3) Uani 1 1 d . . . . .
H18 H 0.444003 1.215029 0.418030 0.085 Uiso 1 1 calc R . . . .
C23 C 0.7031(10) 0.8771(11) 0.3231(9) 0.067(3) Uani 1 1 d . . . . .
H23 H 0.780155 0.838584 0.319375 0.081 Uiso 1 1 calc R . . . .
N5 N 0.2495(7) 0.7618(6) 0.0147(6) 0.0465(15) Uani 1 1 d . . . . .
N6 N 0.0414(7) 0.6892(6) 0.0985(6) 0.0478(15) Uani 1 1 d . . . . .
N7 N 0.2226(7) 0.9449(7) 0.2737(6) 0.0488(15) Uani 1 1 d . . . . .
N8 N 0.4531(7) 0.8688(7) 0.2602(6) 0.0486(15) Uani 1 1 d . . . . .
N1 N 0.2694(7) 0.6598(7) 0.2963(6) 0.0500(16) Uani 1 1 d . . . . .
C9 C 0.0007(9) 0.6695(8) -0.0193(7) 0.0467(17) Uani 1 1 d . . . . .
C10 C 0.1190(9) 0.7096(8) -0.0657(7) 0.0498(19) Uani 1 1 d . . . . .
C20 C 0.4789(9) 0.9844(8) 0.3262(7) 0.0505(19) Uani 1 1 d . . . . .
C8 C -0.1432(10) 0.6168(9) -0.0847(8) 0.058(2) Uani 1 1 d . . . . .
H8 H -0.172955 0.606162 -0.166992 0.070 Uiso 1 1 calc R . . . .
C19 C 0.3497(10) 1.0306(8) 0.3268(7) 0.0524(19) Uani 1 1 d . . . . .
C14 C 0.3642(10) 0.7996(9) -0.0208(8) 0.054(2) Uani 1 1 d . . . . .
H14 H 0.456244 0.836031 0.036175 0.065 Uiso 1 1 calc R . . . .
N2 N 0.4306(9) 0.4792(9) 0.7594(8) 0.067(2) Uani 1 1 d . . . . .
C2 C 0.3972(10) 0.5011(9) 0.6700(8) 0.0533(19) Uani 1 1 d . . . . .
C3 C 0.0022(9) 0.3318(10) 0.5351(8) 0.057(2) Uani 1 1 d . . . . .
C12 C 0.2197(12) 0.7294(11) -0.2192(9) 0.069(3) Uani 1 1 d . . . . .
H12 H 0.210036 0.715925 -0.299772 0.083 Uiso 1 1 calc R . . . .
C13 C 0.3526(12) 0.7873(11) -0.1366(8) 0.067(3) Uani 1 1 d . . . . .
H13 H 0.434163 0.817951 -0.159289 0.081 Uiso 1 1 calc R . . . .
C22 C 0.7302(10) 0.9949(11) 0.3923(9) 0.068(3) Uani 1 1 d . . . . .
H22 H 0.826156 1.038008 0.439220 0.081 Uiso 1 1 calc R . . . .
N3 N 0.0019(9) 0.2325(9) 0.5564(7) 0.063(2) Uani 1 1 d . . . . .
C21 C 0.6193(10) 1.0501(10) 0.3937(8) 0.062(2) Uani 1 1 d . . . . .
H21 H 0.637216 1.132810 0.440384 0.075 Uiso 1 1 calc R . . . .
N4 N 0.2962(14) 1.0938(13) -0.0349(15) 0.120(5) 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 Au2 3.2800(3) . ?
Au1 C1 1.986(8) . ?
Au1 C2 1.985(9) . ?
Au2 C3 1.969(12) . ?
Au2 C3 1.969(12) 2_566 ?
Au3 C4 1.973(9) 2_575 ?
Au3 C4 1.973(9) . ?
Cu1 N5 2.023(7) . ?
Cu1 N6 1.982(7) . ?
Cu1 N7 2.117(7) . ?
Cu1 N8 1.991(6) . ?
Cu1 N1 2.047(8) . ?
C1 N1 1.122(11) . ?
C24 C23 1.367(13) . ?
C24 N8 1.344(12) . ?
C4 N4 1.132(15) . ?
C15 C16 1.361(14) . ?
C15 N7 1.344(11) . ?
C11 C10 1.400(12) . ?
C11 C12 1.363(15) . ?
C16 C17 1.377(15) . ?
C7 C6 1.343(14) . ?
C7 C8 1.374(14) . ?
C6 C5 1.366(13) . ?
C5 N6 1.327(11) . ?
C17 C18 1.386(16) . ?
C18 C19 1.402(13) . ?
C23 C22 1.365(16) . ?
N5 C10 1.346(10) . ?
N5 C14 1.349(11) . ?
N6 C9 1.356(11) . ?
N7 C19 1.344(11) . ?
N8 C20 1.331(11) . ?
C9 C10 1.470(12) . ?
C9 C8 1.388(12) . ?
C20 C19 1.468(13) . ?
C20 C21 1.393(12) . ?
C14 C13 1.375(13) . ?
N2 C2 1.132(12) . ?
C3 N3 1.162(13) . ?
C12 C13 1.381(15) . ?
C22 C21 1.357(15) . ?

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 Au2 88.2(2) . . ?
C2 Au1 Au2 92.7(3) . . ?
C2 Au1 C1 175.1(3) . . ?
Au1 Au2 Au1 180.0 2_566 . ?
C3 Au2 Au1 89.4(3) . 2_566 ?
C3 Au2 Au1 90.6(3) 2_566 2_566 ?
C3 Au2 Au1 90.6(3) . . ?
C3 Au2 Au1 89.4(3) 2_566 . ?
C3 Au2 C3 180.0 2_566 . ?
C4 Au3 C4 180.0 2_575 . ?
N5 Cu1 N7 119.9(3) . . ?
N5 Cu1 N1 135.3(3) . . ?
N6 Cu1 N5 81.3(3) . . ?
N6 Cu1 N7 99.4(3) . . ?
N6 Cu1 N8 177.5(3) . . ?
N6 Cu1 N1 93.3(3) . . ?
N8 Cu1 N5 97.6(3) . . ?
N8 Cu1 N7 79.2(3) . . ?
N8 Cu1 N1 89.0(3) . . ?
N1 Cu1 N7 104.7(3) . . ?
N1 C1 Au1 175.0(7) . . ?
N8 C24 C23 121.5(10) . . ?
N4 C4 Au3 175.1(13) . . ?
N7 C15 C16 123.3(9) . . ?
C12 C11 C10 119.5(9) . . ?
C15 C16 C17 118.4(10) . . ?
C6 C7 C8 119.0(8) . . ?
C7 C6 C5 120.0(9) . . ?
N6 C5 C6 122.2(9) . . ?
C16 C17 C18 119.7(10) . . ?
C17 C18 C19 118.9(9) . . ?
C22 C23 C24 119.2(10) . . ?
C10 N5 Cu1 113.7(6) . . ?
C10 N5 C14 119.0(7) . . ?
C14 N5 Cu1 127.3(6) . . ?
C5 N6 Cu1 125.7(6) . . ?
C5 N6 C9 119.2(7) . . ?
C9 N6 Cu1 115.1(5) . . ?
C15 N7 Cu1 128.5(6) . . ?
C15 N7 C19 119.1(8) . . ?
C19 N7 Cu1 112.0(6) . . ?
C24 N8 Cu1 122.7(6) . . ?
C20 N8 Cu1 117.4(6) . . ?
C20 N8 C24 119.6(8) . . ?
C1 N1 Cu1 168.4(7) . . ?
N6 C9 C10 114.5(7) . . ?
N6 C9 C8 119.7(8) . . ?
C8 C9 C10 125.8(8) . . ?
C11 C10 C9 123.9(8) . . ?
N5 C10 C11 120.7(8) . . ?
N5 C10 C9 115.4(7) . . ?
N8 C20 C19 115.0(7) . . ?
N8 C20 C21 120.6(9) . . ?
C21 C20 C19 124.3(8) . . ?
C7 C8 C9 119.9(9) . . ?
C18 C19 C20 123.7(8) . . ?
N7 C19 C18 120.5(9) . . ?
N7 C19 C20 115.7(8) . . ?
N5 C14 C13 122.3(8) . . ?
N2 C2 Au1 176.6(9) . . ?
N3 C3 Au2 179.1(8) . . ?
C11 C12 C13 119.7(9) . . ?
C14 C13 C12 118.6(10) . . ?
C21 C22 C23 119.6(9) . . ?
C22 C21 C20 119.4(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.013
_oxdiff_exptl_absorpt_empirical_full_min 0.455
####################################################################### 
# 
# 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_jacopo230
_database_code_depnum_ccdc_archive 'CCDC 2078282'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2022-02-08 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2019-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H16 Au1.5 Cu N7, Au0.5 C N'
_chemical_formula_sum            'C24 H16 Au2 Cu N8'
_chemical_formula_weight         873.92
_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 0.0033 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'
Cu Cu 0.3201 1.2651 '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'

_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                   9.9530(3)
_cell_length_b                   11.0325(3)
_cell_length_c                   12.3018(4)
_cell_angle_alpha                99.041(2)
_cell_angle_beta                 106.260(3)
_cell_angle_gamma                100.966(2)
_cell_volume                     1240.98(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14353
_cell_measurement_temperature    230.00
_cell_measurement_theta_max      31.8360
_cell_measurement_theta_min      1.7770
_shelx_estimated_absorpt_T_max   0.143
_shelx_estimated_absorpt_T_min   0.106
_exptl_absorpt_coefficient_mu    12.671
_exptl_absorpt_correction_T_max  0.029267
_exptl_absorpt_correction_T_min  0.027116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13756
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.769
_diffrn_ambient_temperature      230.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.21 185.82   0.30   10.00    --   30.00  73.87 -25.79  606
  2  ω      4.21 185.82   0.30   10.00    --   30.00  73.87  64.21  606
  3  ω      4.21 185.82   0.30   10.00    --   30.00  73.87 154.21  606
  4  ω      4.21 185.82   0.30   10.00    --   30.00  73.87-115.79  606
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0326587000
_diffrn_orient_matrix_UB_12      0.0037871000
_diffrn_orient_matrix_UB_13      0.0443966000
_diffrn_orient_matrix_UB_21      0.0526665000
_diffrn_orient_matrix_UB_22      0.0568860000
_diffrn_orient_matrix_UB_23      0.0313951000
_diffrn_orient_matrix_UB_31      -0.0450392000
_diffrn_orient_matrix_UB_32      0.0355419000
_diffrn_orient_matrix_UB_33      -0.0289783000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4410
_reflns_number_total             5083
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.399
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+4.6011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0904
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C24(H24), C18(H18), C16(H16), C15(H15), C21(H21), C14(H14),
 C23(H23), C13(H13), C17(H17), C11(H11), C8(H8), C12(H12), C22(H22), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.34224(3) 0.05047(2) 0.01789(2) 0.03808(9) Uani 1 1 d . . . . .
Au3 Au 0.000000 0.500000 -0.500000 0.04609(12) Uani 1 2 d S T P . .
Cu1 Cu 0.24699(8) 0.27532(8) -0.31842(7) 0.03414(18) Uani 1 1 d . . . . .
N6 N 0.4527(6) 0.3681(5) -0.2404(5) 0.0359(12) Uani 1 1 d . . . . .
N5 N 0.2230(6) 0.4443(5) -0.2261(5) 0.0360(12) Uani 1 1 d . . . . .
C6 C 0.1004(10) 0.5965(8) -0.1716(8) 0.058(2) Uani 1 1 d . . . . .
H6 H 0.013815 0.615839 -0.170407 0.069 Uiso 1 1 calc R . . . .
C2 C 0.3980(8) 0.0008(7) 0.1690(6) 0.0421(16) Uani 1 1 d . . . . .
C9 C 0.3498(8) 0.5306(6) -0.1734(6) 0.0407(15) Uani 1 1 d . . . . .
C5 C 0.1008(8) 0.4787(7) -0.2252(6) 0.0427(16) Uani 1 1 d . . . . .
H5 H 0.012859 0.419665 -0.262560 0.051 Uiso 1 1 calc R . . . .
Au2 Au 0.000000 0.000000 0.000000 0.04344(12) Uani 1 2 d S T P . .
N8 N 0.2478(6) 0.2606(5) -0.4844(5) 0.0356(12) Uani 1 1 d . . . . .
N7 N 0.0415(5) 0.1893(5) -0.4006(5) 0.0342(11) Uani 1 1 d . . . . .
N1 N 0.2684(6) 0.1598(6) -0.2044(5) 0.0406(13) Uani 1 1 d . . . . .
C20 C 0.1180(7) 0.2081(7) -0.5655(6) 0.0388(15) Uani 1 1 d . . . . .
C1 C 0.2940(7) 0.1144(7) -0.1262(6) 0.0408(15) Uani 1 1 d . . . . .
C19 C -0.0001(7) 0.1703(6) -0.5166(6) 0.0359(14) Uani 1 1 d . . . . .
N2 N 0.4302(8) -0.0199(7) 0.2586(6) 0.0572(17) Uani 1 1 d . . . . .
N3 N 0.0034(8) -0.2661(7) 0.0551(6) 0.0591(18) Uani 1 1 d . . . . .
C24 C 0.3631(8) 0.2994(8) -0.5192(6) 0.0479(18) Uani 1 1 d . . . . .
H24 H 0.452651 0.337521 -0.463546 0.057 Uiso 1 1 calc R . . . .
C10 C 0.4791(7) 0.4838(7) -0.1745(6) 0.0384(15) Uani 1 1 d . . . . .
C18 C -0.1434(8) 0.1152(7) -0.5847(7) 0.0499(18) Uani 1 1 d . . . . .
H18 H -0.171262 0.102129 -0.665228 0.060 Uiso 1 1 calc R . . . .
C3 C 0.0025(7) -0.1683(8) 0.0340(6) 0.0432(16) Uani 1 1 d . . . . .
C16 C -0.1981(8) 0.0993(8) -0.4115(8) 0.0531(19) Uani 1 1 d . . . . .
H16 H -0.264076 0.075528 -0.373389 0.064 Uiso 1 1 calc R . . . .
C15 C -0.0554(8) 0.1535(7) -0.3488(7) 0.0449(16) Uani 1 1 d . . . . .
H15 H -0.025883 0.165414 -0.268349 0.054 Uiso 1 1 calc R . . . .
C21 C 0.1009(9) 0.1917(8) -0.6833(6) 0.0512(19) Uani 1 1 d . . . . .
H21 H 0.010303 0.155951 -0.738101 0.061 Uiso 1 1 calc R . . . .
C14 C 0.5623(8) 0.3144(8) -0.2404(7) 0.0489(18) Uani 1 1 d . . . . .
H14 H 0.542493 0.233286 -0.285687 0.059 Uiso 1 1 calc R . . . .
C23 C 0.3508(10) 0.2837(9) -0.6360(7) 0.059(2) Uani 1 1 d . . . . .
H23 H 0.431513 0.310304 -0.658246 0.071 Uiso 1 1 calc R . . . .
C13 C 0.7045(8) 0.3751(9) -0.1755(8) 0.059(2) Uani 1 1 d . . . . .
H13 H 0.779339 0.336468 -0.177524 0.071 Uiso 1 1 calc R . . . .
C17 C -0.2426(8) 0.0805(8) -0.5290(8) 0.055(2) Uani 1 1 d . . . . .
H17 H -0.339259 0.044513 -0.571762 0.067 Uiso 1 1 calc R . . . .
C11 C 0.6200(9) 0.5495(8) -0.1071(7) 0.056(2) Uani 1 1 d . . . . .
H11 H 0.638224 0.630398 -0.061834 0.067 Uiso 1 1 calc R . . . .
C8 C 0.3556(10) 0.6522(8) -0.1202(8) 0.060(2) Uani 1 1 d . . . . .
H8 H 0.443879 0.711262 -0.084849 0.071 Uiso 1 1 calc R . . . .
C12 C 0.7304(8) 0.4933(9) -0.1086(7) 0.060(2) Uani 1 1 d . . . . .
H12 H 0.824403 0.536078 -0.063586 0.072 Uiso 1 1 calc R . . . .
C22 C 0.2192(10) 0.2289(9) -0.7182(7) 0.061(2) Uani 1 1 d . . . . .
H22 H 0.209670 0.216911 -0.796753 0.074 Uiso 1 1 calc R . . . .
C4 C 0.1905(10) 0.5610(9) -0.5176(10) 0.072(3) Uani 1 1 d . . . . .
C7 C 0.2271(12) 0.6852(9) -0.1202(9) 0.073(3) Uani 1 1 d . . . . .
H7 H 0.228340 0.766786 -0.085479 0.087 Uiso 1 1 calc R . . . .
N4 N 0.2981(11) 0.5949(11) -0.5309(13) 0.117(4) 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 C2 1.980(7) . ?
Au1 Au2 3.2835(3) . ?
Au1 C1 1.978(7) . ?
Au3 C4 1.971(9) . ?
Au3 C4 1.971(9) 2_564 ?
Cu1 N6 1.989(5) . ?
Cu1 N5 2.116(5) . ?
Cu1 N8 2.025(5) . ?
Cu1 N7 1.977(5) . ?
Cu1 N1 2.033(6) . ?
N6 C10 1.335(9) . ?
N6 C14 1.336(9) . ?
N5 C9 1.345(9) . ?
N5 C5 1.345(9) . ?
C6 C5 1.362(11) . ?
C6 C7 1.356(13) . ?
C2 N2 1.132(9) . ?
C9 C10 1.478(10) . ?
C9 C8 1.380(10) . ?
Au2 C3 1.969(9) 2 ?
Au2 C3 1.970(9) . ?
N8 C20 1.346(9) . ?
N8 C24 1.352(9) . ?
N7 C19 1.339(8) . ?
N7 C15 1.331(9) . ?
N1 C1 1.143(9) . ?
C20 C19 1.485(10) . ?
C20 C21 1.388(10) . ?
C19 C18 1.395(9) . ?
N3 C3 1.150(10) . ?
C24 C23 1.388(10) . ?
C10 C11 1.398(10) . ?
C18 C17 1.382(12) . ?
C16 C15 1.374(10) . ?
C16 C17 1.357(12) . ?
C21 C22 1.376(12) . ?
C14 C13 1.388(11) . ?
C23 C22 1.367(12) . ?
C13 C12 1.364(13) . ?
C11 C12 1.363(13) . ?
C8 C7 1.394(13) . ?
C4 N4 1.130(12) . ?

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
C2 Au1 Au2 93.0(2) . . ?
C1 Au1 C2 175.4(3) . . ?
C1 Au1 Au2 88.3(2) . . ?
C4 Au3 C4 180.0 2_564 . ?
N6 Cu1 N5 79.3(2) . . ?
N6 Cu1 N8 97.5(2) . . ?
N6 Cu1 N1 89.5(2) . . ?
N8 Cu1 N5 120.0(2) . . ?
N8 Cu1 N1 134.8(2) . . ?
N7 Cu1 N6 177.2(2) . . ?
N7 Cu1 N5 99.6(2) . . ?
N7 Cu1 N8 80.8(2) . . ?
N7 Cu1 N1 93.3(2) . . ?
N1 Cu1 N5 105.2(2) . . ?
C10 N6 Cu1 117.2(4) . . ?
C10 N6 C14 119.4(6) . . ?
C14 N6 Cu1 122.8(5) . . ?
C9 N5 Cu1 112.5(4) . . ?
C5 N5 Cu1 128.6(5) . . ?
C5 N5 C9 118.4(6) . . ?
C7 C6 C5 119.5(8) . . ?
N2 C2 Au1 175.6(7) . . ?
N5 C9 C10 114.9(6) . . ?
N5 C9 C8 121.4(7) . . ?
C8 C9 C10 123.7(7) . . ?
N5 C5 C6 122.7(7) . . ?
Au1 Au2 Au1 180.0 2 . ?
C3 Au2 Au1 89.7(2) . 2 ?
C3 Au2 Au1 90.3(2) . . ?
C3 Au2 Au1 89.7(2) 2 . ?
C3 Au2 Au1 90.3(2) 2 2 ?
C3 Au2 C3 180.0 2 . ?
C20 N8 Cu1 114.6(4) . . ?
C20 N8 C24 118.9(6) . . ?
C24 N8 Cu1 126.6(5) . . ?
C19 N7 Cu1 115.8(4) . . ?
C15 N7 Cu1 124.8(5) . . ?
C15 N7 C19 119.4(6) . . ?
C1 N1 Cu1 167.8(6) . . ?
N8 C20 C19 113.8(6) . . ?
N8 C20 C21 121.4(7) . . ?
C21 C20 C19 124.8(7) . . ?
N1 C1 Au1 175.1(6) . . ?
N7 C19 C20 114.9(6) . . ?
N7 C19 C18 121.6(7) . . ?
C18 C19 C20 123.5(6) . . ?
N8 C24 C23 121.5(7) . . ?
N6 C10 C9 115.3(6) . . ?
N6 C10 C11 120.7(7) . . ?
C11 C10 C9 124.0(7) . . ?
C17 C18 C19 118.0(7) . . ?
N3 C3 Au2 179.1(7) . . ?
C17 C16 C15 119.9(7) . . ?
N7 C15 C16 121.5(7) . . ?
C22 C21 C20 119.5(7) . . ?
N6 C14 C13 122.5(8) . . ?
C22 C23 C24 119.5(8) . . ?
C12 C13 C14 117.6(8) . . ?
C16 C17 C18 119.5(7) . . ?
C12 C11 C10 119.0(8) . . ?
C9 C8 C7 119.0(8) . . ?
C11 C12 C13 120.8(7) . . ?
C23 C22 C21 119.2(7) . . ?
N4 C4 Au3 178.1(13) . . ?
C6 C7 C8 119.0(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.610
_oxdiff_exptl_absorpt_empirical_full_min 0.558
####################################################################### 
# 
# 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_comp11
_database_code_depnum_ccdc_archive 'CCDC 2078267'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2021-10-15 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'Au2 C4 N4, C4 Hg2 N4, C20 H16 Cu N4'
_chemical_formula_sum            'C28 H16 Au2 Cu Hg2 N12'
_chemical_formula_weight         1379.20
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Au -1.84508 8.87037 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.0657997131
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Hg -2.27873 9.32619 20.68090 19.04170 21.65750 5.96760 0.54500 8.44840 1.57290
38.32460 12.6089000702
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z+1/2
3 -x,y,-z+1/2
4 -x,-y,z
5 -x,-y,-z
6 -x,y,z-1/2
7 x,-y,z-1/2
8 x,y,-z
9 x+1/2,y+1/2,z+1/2
10 x+1/2,-y+1/2,-z+1
11 -x+1/2,y+1/2,-z+1
12 -x+1/2,-y+1/2,z+1/2
13 -x+1/2,-y+1/2,-z+1/2
14 -x+1/2,y+1/2,z
15 x+1/2,-y+1/2,z
16 x+1/2,y+1/2,-z+1/2

_symmetry_Int_Tables_number      72
_cell_length_a                   7.7631(10)
_cell_length_b                   18.2826(19)
_cell_length_c                   22.013(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3124.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2462
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      28.4290
_cell_measurement_theta_min      4.3370
_exptl_absorpt_coefficient_mu    19.866
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.9319
_exptl_crystal_description       plate
_exptl_crystal_F_000             2432.6736
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7482
_diffrn_reflns_theta_full        26.3686
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.57
_diffrn_ambient_temperature      298.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2890
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00   1.00   1.00   35.00    --  -10.53  37.00-120.00   26
  2  ω    -28.00  64.00   1.00   35.00    --  -10.53  37.00 -90.00   92
  3  ω    -67.00  14.00   1.00   35.00    --  -10.53 -37.00  60.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0661768000
_diffrn_orient_matrix_UB_12      -0.0239079000
_diffrn_orient_matrix_UB_13      0.0099358000
_diffrn_orient_matrix_UB_21      -0.0516063000
_diffrn_orient_matrix_UB_22      -0.0305573000
_diffrn_orient_matrix_UB_23      -0.0080221000
_diffrn_orient_matrix_UB_31      0.0360123000
_diffrn_orient_matrix_UB_32      0.0002424000
_diffrn_orient_matrix_UB_33      -0.0295996000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                1328
_reflns_number_total             1641
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.0624
_refine_diff_density_min         -2.2032
_refine_diff_density_rms         0.3825
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             5.7144
_refine_ls_goodness_of_fit_ref   1.0818
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    10
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1641
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.0554
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+27.4980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0896
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N4, C4}
3. Restrained distances
 C3a-N3
 1.17 with sigma of 0.002
 N3-C3a
 1.17 with sigma of 0.02
 C3b-N3
 1.17 with sigma of 0.02
 N2-C2
 1.17 with sigma of 0.02
4. Rigid bond restraints
 Hg1, C3a, N3, C3b
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C2, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Hg1, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Hg1 \\sim C3a \\sim N3 \\sim C3b: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C2 \\sim N2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Hg1 \\sim C4: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C3a) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C3b) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N4) = Uanis(C4)
6. Others
 Fixed Sof: C3a(0.25) C2(0.25) C3b(0.25) C2(0.25) N4(0.25) C4(0.25)
7.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C5(H5)
;
_atom_sites_solution_primary     heavy
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Au1 Au 0.0 0.08844(3) 0.25 0.03918(19) Uani 1.000000 2 S T P .
Hg1 Hg -0.23744(6) 0.12096(3) 0.5 0.03198(17) Uani 1.000000 2 S TU P .
Cu1 Cu -0.5 0.0 0.25 0.0350(6) Uani 1.000000 4 S T P .
N1 N -0.1980(15) 0.1042(6) 0.3714(5) 0.059(3) Uani 1.000000 1 . . . .
C1 C -0.1261(14) 0.0951(5) 0.3269(5) 0.040(2) Uani 1.000000 1 . . . .
N5 N -0.4341(11) 0.0797(4) 0.1952(3) 0.0319(18) Uani 1.000000 1 . . . .
C9 C -0.4598(13) 0.1470(5) 0.2207(5) 0.038(2) Uani 1.000000 1 . . . .
C5 C -0.3580(13) 0.0741(5) 0.1418(4) 0.037(2) Uani 1.000000 1 . . . .
C6 C -0.3009(16) 0.1338(6) 0.1097(5) 0.050(3) Uani 1.000000 1 . . . .
H6 H -0.2472(16) 0.1285(6) 0.0722(5) 0.060(3) Uiso 1.000000 1 R . . .
C7 C -0.3260(17) 0.2017(6) 0.1351(6) 0.058(3) Uani 1.000000 1 . . . .
H7 H -0.2903(17) 0.2432(6) 0.1142(6) 0.069(4) Uiso 1.000000 1 R . . .
C8 C -0.4014(18) 0.2088(5) 0.1896(5) 0.054(3) Uani 1.000000 1 . . . .
H8 H -0.4148(18) 0.2550(5) 0.2067(5) 0.065(4) Uiso 1.000000 1 R . . .
N3 N 0.0366(15) 0.2396(7) 0.5 0.0448(17) Uani 1.000000 2 DS TU P .
C3a C -0.082(2) 0.2003(12) 0.5 0.0380(14) Uani 0.500000 2 DS TU P .
C3b C 0.131(3) 0.2869(13) 0.5 0.042(3) Uani 0.500000 2 DS TU P .
N2 N -0.5 0.0 0.5 0.076(8) Uani 1.000000 4 DS TU P .
C2 C -0.605(4) -0.0423(15) 0.5 0.061(10) Uani 0.500000 2 DS TU P .
N4 N -0.039(4) 0.0246(10) 0.5 0.107(7) Uani 0.500000 2 S T P 1
C4 C -0.039(4) 0.0246(10) 0.5 0.107(7) Uani 0.500000 2 S TU P 2
H5 H -0.3423(13) 0.0278(5) 0.1252(4) 0.044(3) Uiso 1.000000 1 R . . .


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 C1 1.960(12) 3 ?
Au1 C1 1.960(12) . ?
Cu1 N5 1.960(7) 2 ?
Cu1 N5 1.960(7) . ?
Cu1 N5 1.960(7) 4_455 ?
Cu1 N5 1.960(7) 3_455 ?
N1 C1 1.139(14) . ?
N5 C9 1.367(11) . ?
N5 C5 1.320(12) . ?
C9 C9 1.43(2) 3_455 ?
C9 C8 1.396(13) . ?
C5 C6 1.374(13) . ?
C6 C7 1.375(15) . ?
C7 C8 1.341(16) . ?
N3 C3a 1.1693(19) . ?
N3 C3b 1.133(16) . ?
N2 C2 1.124(18) . ?
N2 C2 1.124(18) 4_455 ?
N4 N4 1.09(4) 4 ?
C4 C4 1.09(4) 4 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C1 172.9(6) . 3 ?
C3b Hg1 C3a 70.9(12) 10_455 . ?
C2 Hg1 C3a 179.4(13) 4_455 . ?
C2 Hg1 C3b 108.4(14) 4_455 10_455 ?
N5 Cu1 N5 83.9(4) 4_455 2 ?
N5 Cu1 N5 149.7(5) 4_455 3_455 ?
N5 Cu1 N5 104.0(4) 2 3_455 ?
N5 Cu1 N5 149.7(5) 2 . ?
N5 Cu1 N5 83.9(4) . 3_455 ?
N5 Cu1 N5 104.0(4) 4_455 . ?
N1 C1 Au1 175.2(10) . 3 ?
C9 N5 Cu1 112.2(6) . 3_455 ?
C5 N5 Cu1 127.4(6) . 3_455 ?
C5 N5 C9 120.0(8) . . ?
C9 C9 N5 115.7(5) 3_455 . ?
C8 C9 N5 118.7(10) . . ?
C6 C5 N5 122.7(9) . . ?
C7 C6 C5 117.6(11) . . ?
C8 C7 C6 120.8(10) . . ?
C7 C8 C9 120.1(10) . . ?
C3b N3 C3a 168(2) . . ?
C2 N2 C2 179.99999879(2) 4_455 . ?

_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 1.830
_oxdiff_exptl_absorpt_empirical_full_min 0.708
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
N3 C3a 1 1.1700 0.0200 0.0007
C3a N3 1 1.1700 0.0020 0.0007
C3b N3 1 1.1700 0.0200 0.0369
N2 C2 1 1.1700 0.0200 0.0458

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
N3 0.0100
C3a 0.0100
C3b 0.0200
N2 0.2000
C2 0.2000
C4 0.2000

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
Hg1 N3 0.0010 0.0302 -0.0008
Hg1 C3a 0.0010 0.0293 -0.0004
Hg1 C4 0.0100 0.0527 -0.0498
N3 C3a 0.0010 0.0307 0.0001
N3 C3b 0.0010 0.0308 0.0002
C3a C3b 0.0010 0.0301 -0.0002
N2 C2 0.0100 0.1137 0.0073

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
Hg1 C3a 0.0040
Hg1 C4 0.0800
N3 C3a 0.0040
N3 C3b 0.0080
N2 C2 0.0800

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
####################################################################### 
# 
# 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_comp4
_database_code_depnum_ccdc_archive 'CCDC 2078273'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2021-10-15 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Au C2 N2), C24 H26 Cu N4 O, 2(H2 O)'
_chemical_formula_sum            'C28 H30 Au2 Cu N8 O3'
_chemical_formula_weight         984.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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                   11.1876(7)
_cell_length_b                   11.8612(8)
_cell_length_c                   12.4954(7)
_cell_angle_alpha                98.846(5)
_cell_angle_beta                 101.818(5)
_cell_angle_gamma                97.377(5)
_cell_volume                     1581.60(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4158
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      31.5220
_cell_measurement_theta_min      3.7010
_shelx_estimated_absorpt_T_max   0.407
_shelx_estimated_absorpt_T_min   0.046
_exptl_absorpt_coefficient_mu    9.961
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ammonia soutions'
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18507
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.390
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  16.00   1.00   30.00    --  -17.99  40.00 106.00   26
  2  ω    -33.00  44.00   1.00   30.00    --   19.55 -40.00 -47.00   77
  3  ω     18.00  44.00   1.00   30.00    --   19.55  40.00 106.00   26
  4  ω    -33.00  -1.00   1.00   30.00    --  -17.99 -70.00 128.56   32
  5  ω    -87.00   0.00   1.00   30.00    --  -17.99 -68.00  37.74   87
  6  ω    -49.00  13.00   1.00   30.00    --  -17.99 -70.00 -55.21   62
  7  ω    -55.00  37.00   1.00   30.00    --   19.55 -37.00  90.00   92
  8  ω     -9.00  59.00   1.00   30.00    --   19.55  62.00 -33.64   68
  9  ω     -8.00  42.00   1.00   30.00    --   19.55  66.00-138.89   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_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                4363
_reflns_number_total             6290
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      0.982
_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)+(0.0036P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0624
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O2(H2A,H2B), O3(H3A,H3B)
2.b Rotating group:
 O1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C17(H17), C19(H19), C26(H26), C20(H20), C14(H14), C12(H12), C8(H8),
 C11(H11), C7(H7), C24(H24), C23(H23)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C28(H28A,H28B,H28C), C16(H16A,H16B,H16C), C27(H27A,H27B,
 H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.97499(3) 0.87396(2) 0.73178(2) 0.05125(10) Uani 1 1 d . . . . .
Au2 Au 0.66294(3) 0.44453(3) 0.60721(3) 0.05940(11) Uani 1 1 d . . . . .
Cu1 Cu 0.65306(7) 0.31338(6) 0.24453(6) 0.0384(2) Uani 1 1 d . . . . .
N5 N 0.8012(5) 0.3079(4) 0.3720(4) 0.0356(13) Uani 1 1 d . . . . .
C2 C 1.1075(7) 0.9769(6) 0.6942(6) 0.055(2) Uani 1 1 d . . . . .
N6 N 0.7804(5) 0.4291(4) 0.2112(4) 0.0361(13) Uani 1 1 d . . . . .
C5 C 0.8035(6) 0.2501(5) 0.4553(5) 0.0396(17) Uani 1 1 d . . . . .
H5 H 0.729641 0.208024 0.460882 0.047 Uiso 1 1 calc R . . . .
N2 N 1.1825(7) 1.0387(6) 0.6722(6) 0.079(2) Uani 1 1 d . . . . .
C4 C 0.6553(7) 0.5260(7) 0.4796(7) 0.060(2) Uani 1 1 d . . . . .
N7 N 0.6830(5) 0.1723(4) 0.1272(4) 0.0405(14) Uani 1 1 d . . . . .
C17 C 0.7562(7) 0.1746(6) 0.0552(5) 0.0457(18) Uani 1 1 d . . . . .
H17 H 0.796000 0.246442 0.049304 0.055 Uiso 1 1 calc R . . . .
C18 C 0.7769(7) 0.0791(6) -0.0105(5) 0.0491(19) Uani 1 1 d . . . . .
C19 C 0.7162(8) -0.0259(6) 0.0006(6) 0.060(2) Uani 1 1 d . . . . .
H19 H 0.726308 -0.093793 -0.042438 0.072 Uiso 1 1 calc R . . . .
N8 N 0.5469(5) 0.1798(4) 0.2767(4) 0.0367(13) Uani 1 1 d . . . . .
C10 C 0.8966(6) 0.4315(5) 0.2692(5) 0.0381(17) Uani 1 1 d . . . . .
C6 C 0.9098(7) 0.2493(5) 0.5341(5) 0.0422(17) Uani 1 1 d . . . . .
C21 C 0.6255(6) 0.0689(5) 0.1374(5) 0.0402(17) Uani 1 1 d . . . . .
C26 C 0.4827(6) 0.1901(5) 0.3543(5) 0.0443(18) Uani 1 1 d . . . . .
H26 H 0.480847 0.264362 0.390219 0.053 Uiso 1 1 calc R . . . .
N4 N 0.6558(7) 0.5737(6) 0.4069(6) 0.074(2) Uani 1 1 d . . . . .
C22 C 0.5501(6) 0.0736(5) 0.2215(5) 0.0388(17) Uani 1 1 d . . . . .
O1 O 0.5074(5) 0.3866(4) 0.1832(4) 0.0752(17) Uani 1 1 d . . . . .
H1A H 0.515596 0.459621 0.215245 0.113 Uiso 1 1 d GR . . . .
H1B H 0.440525 0.354963 0.200902 0.113 Uiso 1 1 d GR . . . .
C9 C 0.9077(6) 0.3675(5) 0.3629(5) 0.0384(17) Uani 1 1 d . . . . .
C20 C 0.6412(8) -0.0313(6) 0.0742(6) 0.056(2) Uani 1 1 d . . . . .
H20 H 0.601113 -0.102453 0.081407 0.067 Uiso 1 1 calc R . . . .
C25 C 0.4176(7) 0.0976(6) 0.3865(6) 0.0487(19) Uani 1 1 d . . . . .
C14 C 0.7625(6) 0.4886(5) 0.1292(5) 0.0445(18) Uani 1 1 d . . . . .
H14 H 0.681673 0.486340 0.090245 0.053 Uiso 1 1 calc R . . . .
C1 C 0.8344(7) 0.7751(6) 0.7650(6) 0.050(2) Uani 1 1 d . . . . .
C12 C 0.9766(7) 0.5516(6) 0.1558(6) 0.054(2) Uani 1 1 d . . . . .
H12 H 1.043786 0.591391 0.136340 0.065 Uiso 1 1 calc R . . . .
C8 C 1.0182(6) 0.3700(5) 0.4374(5) 0.0445(18) Uani 1 1 d . . . . .
H8 H 1.091425 0.411022 0.429388 0.053 Uiso 1 1 calc R . . . .
C11 C 0.9951(7) 0.4912(6) 0.2405(5) 0.0496(19) Uani 1 1 d . . . . .
H11 H 1.075321 0.490508 0.279273 0.060 Uiso 1 1 calc R . . . .
C7 C 1.0180(6) 0.3111(5) 0.5233(5) 0.0478(19) Uani 1 1 d . . . . .
H7 H 1.091542 0.312810 0.574693 0.057 Uiso 1 1 calc R . . . .
C24 C 0.4224(8) -0.0097(6) 0.3286(6) 0.064(2) Uani 1 1 d . . . . .
H24 H 0.380110 -0.075131 0.345131 0.076 Uiso 1 1 calc R . . . .
N1 N 0.7502(6) 0.7243(5) 0.7824(5) 0.068(2) Uani 1 1 d . . . . .
C13 C 0.8566(8) 0.5534(6) 0.0987(6) 0.053(2) Uani 1 1 d . . . . .
C23 C 0.4875(7) -0.0225(6) 0.2480(6) 0.058(2) Uani 1 1 d . . . . .
H23 H 0.489797 -0.096024 0.210656 0.070 Uiso 1 1 calc R . . . .
C15 C 0.9041(7) 0.1810(6) 0.6265(6) 0.064(2) Uani 1 1 d . . . . .
H15A H 0.826722 0.183719 0.647969 0.096 Uiso 1 1 calc GR . . . .
H15B H 0.971117 0.213924 0.689347 0.096 Uiso 1 1 calc GR . . . .
H15C H 0.910731 0.102050 0.600585 0.096 Uiso 1 1 calc GR . . . .
C28 C 0.3441(7) 0.1180(6) 0.4737(6) 0.068(2) Uani 1 1 d . . . . .
H28A H 0.392595 0.174984 0.535548 0.102 Uiso 1 1 calc GR . . . .
H28B H 0.323234 0.046914 0.498661 0.102 Uiso 1 1 calc GR . . . .
H28C H 0.269627 0.144965 0.442757 0.102 Uiso 1 1 calc GR . . . .
N3 N 0.6851(8) 0.3198(7) 0.8100(7) 0.095(3) Uani 1 1 d . . . . .
C3 C 0.6753(9) 0.3633(7) 0.7363(8) 0.072(3) Uani 1 1 d . . . . .
C16 C 0.8290(8) 0.6215(6) 0.0074(6) 0.075(3) Uani 1 1 d . . . . .
H16A H 0.761447 0.578252 -0.050628 0.112 Uiso 1 1 calc GR . . . .
H16B H 0.900950 0.636260 -0.022322 0.112 Uiso 1 1 calc GR . . . .
H16C H 0.807017 0.693706 0.036618 0.112 Uiso 1 1 calc GR . . . .
C27 C 0.8630(9) 0.0932(6) -0.0874(6) 0.085(3) Uani 1 1 d . . . . .
H27A H 0.855653 0.163498 -0.115514 0.128 Uiso 1 1 calc GR . . . .
H27B H 0.841632 0.028672 -0.148289 0.128 Uiso 1 1 calc GR . . . .
H27C H 0.946730 0.096436 -0.047342 0.128 Uiso 1 1 calc GR . . . .
O2 O 0.4872(5) 0.3337(6) -0.0651(4) 0.088(2) Uani 1 1 d . . . . .
H2A H 0.501860 0.327667 0.003003 0.132 Uiso 1 1 d G . . . .
H2B H 0.549778 0.321826 -0.091332 0.132 Uiso 1 1 d G . . . .
O3 O 0.3032(7) 0.2737(5) -0.2503(4) 0.091(2) Uani 1 1 d . . . . .
H3A H 0.336067 0.314865 -0.290139 0.136 Uiso 1 1 d G . . . .
H3B H 0.281480 0.206815 -0.290933 0.136 Uiso 1 1 d G . . . .


_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 C2 1.976(8) . ?
Au1 C1 1.991(8) . ?
Au2 C4 1.981(9) . ?
Au2 C3 1.993(10) . ?
Cu1 N5 2.066(5) . ?
Cu1 N6 2.000(5) . ?
Cu1 N7 2.157(5) . ?
Cu1 N8 1.997(5) . ?
Cu1 O1 2.013(5) . ?
N5 C5 1.329(7) . ?
N5 C9 1.340(7) . ?
C2 N2 1.146(8) . ?
N6 C10 1.347(8) . ?
N6 C14 1.327(7) . ?
C5 C6 1.382(9) . ?
C4 N4 1.142(9) . ?
N7 C17 1.335(8) . ?
N7 C21 1.346(7) . ?
C17 C18 1.368(8) . ?
C18 C19 1.381(9) . ?
C18 C27 1.505(9) . ?
C19 C20 1.368(9) . ?
N8 C26 1.321(8) . ?
N8 C22 1.349(7) . ?
C10 C9 1.484(8) . ?
C10 C11 1.374(8) . ?
C6 C7 1.375(8) . ?
C6 C15 1.515(8) . ?
C21 C22 1.476(9) . ?
C21 C20 1.375(8) . ?
C26 C25 1.395(8) . ?
C22 C23 1.380(8) . ?
C9 C8 1.381(9) . ?
C25 C24 1.377(9) . ?
C25 C28 1.503(9) . ?
C14 C13 1.376(8) . ?
C1 N1 1.130(8) . ?
C12 C11 1.363(9) . ?
C12 C13 1.390(10) . ?
C8 C7 1.368(8) . ?
C24 C23 1.360(10) . ?
C13 C16 1.502(9) . ?
N3 C3 1.115(9) . ?

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
C2 Au1 C1 176.7(3) . . ?
C4 Au2 C3 178.5(4) . . ?
N5 Cu1 N7 96.8(2) . . ?
N6 Cu1 N5 80.8(2) . . ?
N6 Cu1 N7 94.0(2) . . ?
N6 Cu1 O1 95.4(2) . . ?
N8 Cu1 N5 93.5(2) . . ?
N8 Cu1 N6 170.3(2) . . ?
N8 Cu1 N7 78.8(2) . . ?
N8 Cu1 O1 93.4(2) . . ?
O1 Cu1 N5 150.10(19) . . ?
O1 Cu1 N7 113.1(2) . . ?
C5 N5 Cu1 128.5(4) . . ?
C5 N5 C9 118.4(6) . . ?
C9 N5 Cu1 113.0(4) . . ?
N2 C2 Au1 178.2(7) . . ?
C10 N6 Cu1 114.2(4) . . ?
C14 N6 Cu1 126.0(5) . . ?
C14 N6 C10 119.2(6) . . ?
N5 C5 C6 123.5(6) . . ?
N4 C4 Au2 177.4(8) . . ?
C17 N7 Cu1 128.8(4) . . ?
C17 N7 C21 118.3(6) . . ?
C21 N7 Cu1 112.6(4) . . ?
N7 C17 C18 124.8(6) . . ?
C17 C18 C19 115.8(7) . . ?
C17 C18 C27 119.7(7) . . ?
C19 C18 C27 124.5(7) . . ?
C20 C19 C18 120.8(7) . . ?
C26 N8 Cu1 123.3(4) . . ?
C26 N8 C22 119.3(5) . . ?
C22 N8 Cu1 117.2(4) . . ?
N6 C10 C9 115.6(6) . . ?
N6 C10 C11 120.0(6) . . ?
C11 C10 C9 124.3(6) . . ?
C5 C6 C15 120.0(6) . . ?
C7 C6 C5 117.1(6) . . ?
C7 C6 C15 122.8(6) . . ?
N7 C21 C22 115.0(5) . . ?
N7 C21 C20 120.5(6) . . ?
C20 C21 C22 124.5(6) . . ?
N8 C26 C25 124.8(6) . . ?
N8 C22 C21 116.2(5) . . ?
N8 C22 C23 119.5(6) . . ?
C23 C22 C21 124.3(6) . . ?
N5 C9 C10 115.0(6) . . ?
N5 C9 C8 121.7(6) . . ?
C8 C9 C10 123.3(6) . . ?
C19 C20 C21 119.7(6) . . ?
C26 C25 C28 121.0(7) . . ?
C24 C25 C26 114.6(7) . . ?
C24 C25 C28 124.4(6) . . ?
N6 C14 C13 123.8(7) . . ?
N1 C1 Au1 175.6(7) . . ?
C11 C12 C13 119.5(7) . . ?
C7 C8 C9 118.8(7) . . ?
C12 C11 C10 120.7(7) . . ?
C8 C7 C6 120.4(6) . . ?
C23 C24 C25 121.8(7) . . ?
C14 C13 C12 116.8(7) . . ?
C14 C13 C16 120.8(7) . . ?
C12 C13 C16 122.4(7) . . ?
C24 C23 C22 120.1(7) . . ?
N3 C3 Au2 178.1(10) . . ?

_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_CuAuHg200k
_database_code_depnum_ccdc_archive 'CCDC 2078284'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2022-02-08 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2019-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C2 Hg N2), C20 H16 Cu N4, 2(C2 Au N2)'
_chemical_formula_sum            'C28 H16 Au2 Cu Hg2 N12'
_chemical_formula_weight         1379.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'

_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           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, z+1/2'

_cell_length_a                   7.7326(2)
_cell_length_b                   18.2993(6)
_cell_length_c                   22.0376(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3118.35(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7187
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      31.5060
_cell_measurement_theta_min      1.8270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    19.901
_exptl_absorpt_correction_T_max  0.88652
_exptl_absorpt_correction_T_min  0.88652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.938
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2460
_exptl_crystal_recrystallization_method 'recristallization from Ethyl acetate'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16425
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         1.848
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.21 185.82   0.30   25.00    --   30.00  73.87 -25.79  606
  2  ω      4.21 185.82   0.30   25.00    --   30.00  73.87  64.21  606
  3  ω      4.21 185.82   0.30   25.00    --   30.00  73.87 154.21  606
  4  ω      4.21 185.82   0.30   25.00    --   30.00  73.87-115.79  606
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_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                1425
_reflns_number_total             1641
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.993
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1641
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.162
_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)+(0.0271P)²+81.0322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0814
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N4, C0AA}
3. Restrained distances
 C3-N3
 1.16 with sigma of 0.02
 N3-C4
 1.16 with sigma of 0.02
 N2-C2
 1.16 with sigma of 0.02
4. Rigid bond restraints
 N2, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4, N3, C3, Hg1, C0AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Hg1, C2, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
N2 \\sim C2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C4 \\sim N3 \\sim C3 \\sim Hg1 \\sim C0AA: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
N2 \\sim C2 \\sim Hg1: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(N2) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(N3)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C4) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(Hg1) \\sim
Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(N2) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C0AA) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) = Uanis(C0AA)
6. Others
 Fixed Sof: C0AA(0.25) C2(0.25) C4(0.25) C3(0.25) N4(0.25)
7.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Hg1 Hg 0.76161(6) 0.62137(3) 0.500000 0.02253(15) Uani 1 2 d S TU P . .
Au1 Au 1.000000 0.58791(3) 0.250000 0.02785(16) Uani 1 2 d S T P . .
Cu1 Cu 0.500000 0.500000 0.250000 0.0254(5) Uani 1 4 d S T P . .
N5 N 0.4353(10) 0.5800(4) 0.3050(3) 0.0230(17) Uani 1 1 d . . . . .
C10 C 0.4589(13) 0.6478(5) 0.2790(4) 0.028(2) Uani 1 1 d . . . . .
N1 N 0.8009(13) 0.6046(6) 0.3723(4) 0.042(2) Uani 1 1 d . . . . .
C6 C 0.3563(13) 0.5741(5) 0.3586(4) 0.028(2) Uani 1 1 d . . . . .
H6 H 0.338998 0.527725 0.374737 0.033 Uiso 1 1 calc R . . . .
C7 C 0.2994(15) 0.6336(6) 0.3910(5) 0.036(3) Uani 1 1 d . . . . .
H7 H 0.247147 0.627956 0.428755 0.044 Uiso 1 1 calc R . . . .
C1 C 0.8733(14) 0.5953(5) 0.3282(5) 0.031(2) Uani 1 1 d . . . . .
C8 C 0.3222(16) 0.7018(6) 0.3658(5) 0.039(3) Uani 1 1 d . . . . .
H8 H 0.283321 0.742987 0.386382 0.047 Uiso 1 1 calc R . . . .
C9 C 0.4028(16) 0.7095(6) 0.3098(5) 0.037(3) Uani 1 1 d . . . . .
H9 H 0.419057 0.755636 0.293126 0.044 Uiso 1 1 calc R . . . .
N2 N 0.500000 0.500000 0.500000 0.062(6) Uani 1 4 d DS TU P . .
C0AA C 0.935(3) 0.5235(11) 0.500000 0.081(6) Uani 0.5 2 d S TU P A 2
C2 C 0.604(3) 0.5414(12) 0.500000 0.026(5) Uani 0.5 2 d DS TU P A .
N3 N 0.5375(19) 0.7615(10) 0.500000 0.060(4) Uani 1 2 d DS TU P . .
C4 C 0.418(3) 0.7950(15) 0.500000 0.033(6) Uani 0.5 2 d DS TU P A .
C3 C 0.628(3) 0.7147(11) 0.500000 0.022(5) Uani 0.5 2 d DS TU P A .
N4 N 0.935(3) 0.5235(11) 0.500000 0.081(6) Uani 0.5 2 d S T P A 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
Hg1 C0AA 2.239(19) . ?
Hg1 C2 1.904(17) . ?
Hg1 C4 1.95(2) 11_675 ?
Hg1 C3 1.995(19) . ?
Hg1 N4 2.239(19) . ?
Au1 Au1 3.2173(11) 2_765 ?
Au1 C1 1.987(11) 7_645 ?
Au1 C1 1.987(11) . ?
Cu1 N5 1.966(7) 2_665 ?
Cu1 N5 1.966(7) 7_545 ?
Cu1 N5 1.966(7) . ?
Cu1 N5 1.966(7) 8_455 ?
N5 C10 1.378(12) . ?
N5 C6 1.334(12) . ?
C10 C10 1.43(2) 7_545 ?
C10 C9 1.387(13) . ?
N1 C1 1.133(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(15) . ?
C9 H9 0.9300 . ?
N2 C2 1.105(17) . ?
N2 C2 1.105(17) 9_666 ?
C0AA C0AA 1.32(4) 9_766 ?
N3 C4 1.112(18) . ?
N3 C3 1.107(17) . ?

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
C2 Hg1 C0AA 76.6(10) . . ?
C2 Hg1 C4 178.5(11) . 11_675 ?
C2 Hg1 C3 109.1(11) . . ?
C2 Hg1 N4 76.6(10) . . ?
C4 Hg1 C0AA 104.9(11) 11_675 . ?
C4 Hg1 C3 69.3(11) 11_675 . ?
C4 Hg1 N4 104.9(11) 11_675 . ?
C3 Hg1 C0AA 174.2(10) . . ?
C3 Hg1 N4 174.2(10) . . ?
C1 Au1 Au1 93.9(3) . 2_765 ?
C1 Au1 Au1 93.9(3) 7_645 2_765 ?
C1 Au1 C1 172.2(6) 7_645 . ?
N5 Cu1 N5 83.7(4) . 7_545 ?
N5 Cu1 N5 150.5(5) . 8_455 ?
N5 Cu1 N5 103.8(4) . 2_665 ?
N5 Cu1 N5 83.7(4) 8_455 2_665 ?
N5 Cu1 N5 103.8(4) 8_455 7_545 ?
N5 Cu1 N5 150.5(5) 7_545 2_665 ?
C10 N5 Cu1 112.3(6) . . ?
C6 N5 Cu1 127.0(7) . . ?
C6 N5 C10 120.2(8) . . ?
N5 C10 C10 115.6(5) . 7_545 ?
N5 C10 C9 119.1(10) . . ?
C9 C10 C10 125.3(6) . 7_545 ?
N5 C6 H6 118.6 . . ?
N5 C6 C7 122.9(10) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 H7 121.1 . . ?
C6 C7 C8 117.8(10) . . ?
C8 C7 H7 121.1 . . ?
N1 C1 Au1 175.2(10) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.5(10) . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.5(10) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C2 N2 C2 180.0 . 9_666 ?
C0AA C0AA Hg1 167(3) 9_766 . ?
N2 C2 Hg1 173(2) . . ?
C3 N3 C4 163(3) . . ?
N3 C4 Hg1 162(3) . 11_575 ?
N3 C3 Hg1 172(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_comp2
_database_code_depnum_ccdc_archive 'CCDC 2078274'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2021-10-15 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 Au2 Cu N8 O'
_chemical_formula_sum            'C24 H18 Au2 Cu N8 O'
_chemical_formula_weight         891.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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      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                   15.2706(10)
_cell_length_b                   14.2900(6)
_cell_length_c                   12.7118(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.476(9)
_cell_angle_gamma                90
_cell_volume                     2524.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4998
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      25.5110
_cell_measurement_theta_min      3.8070
_shelx_estimated_absorpt_T_max   0.256
_shelx_estimated_absorpt_T_min   0.154
_exptl_absorpt_coefficient_mu    12.462
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1652
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ammonia solution or deuterated water'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18791
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.621
_diffrn_reflns_theta_min         3.206
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00 -22.00   1.00   20.00    --   11.30 -22.00-156.00   26
  2  ω    -14.00  33.00   1.00   20.00    --   11.30  22.00   8.00   47
  3  ω     15.00  85.00   1.00   20.00    --   11.30  37.00  30.00   70
  4  ω    -63.00 -28.00   1.00   20.00    --   11.30 -37.00 120.00   35
  5  ω    -21.00   5.00   1.00   20.00    --   11.30 -37.00 120.00   26
  6  ω      7.00  77.00   1.00   20.00    --   11.30  57.00  90.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_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                4187
_reflns_number_total             6013
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      0.994
_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)+(0.0190P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0639
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C24(H24), C14(H14), C21(H21), C5(H5), C6(H6), C8(H8), C23(H23),
 C13(H13), C11(H11), C18(H18), C12(H12), C7(H7), C22(H22), C17(H17), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.25161(2) 0.83207(2) 0.57396(2) 0.04553(8) Uani 1 1 d . . . . .
Au2 Au 0.29302(2) 0.74163(2) 0.36562(2) 0.04933(8) Uani 1 1 d . . . . .
Cu1 Cu 0.24427(4) 1.09910(4) 0.21223(6) 0.03676(16) Uani 1 1 d . . . . .
N6 N 0.1234(3) 1.0960(3) 0.2406(4) 0.0366(11) Uani 1 1 d . . . . .
N8 N 0.3404(3) 1.1192(3) 0.3811(4) 0.0373(11) Uani 1 1 d . . . . .
N7 N 0.2645(3) 1.2581(3) 0.2283(4) 0.0404(11) Uani 1 1 d . . . . .
N5 N 0.1438(3) 1.1096(3) 0.0476(4) 0.0355(10) Uani 1 1 d . . . . .
N1 N 0.2488(3) 0.9304(3) 0.2286(5) 0.0550(14) Uani 1 1 d . . . . .
C10 C 0.0410(4) 1.1090(3) 0.1457(5) 0.0336(12) Uani 1 1 d . . . . .
C1 C 0.2623(4) 0.8599(4) 0.2737(5) 0.0440(14) Uani 1 1 d . . . . .
C9 C 0.0528(3) 1.1178(3) 0.0371(5) 0.0322(12) Uani 1 1 d . . . . .
C20 C 0.3739(4) 1.2071(4) 0.4169(5) 0.0364(13) Uani 1 1 d . . . . .
C19 C 0.3349(4) 1.2828(4) 0.3295(5) 0.0366(13) Uani 1 1 d . . . . .
O1 O 0.3491(2) 1.0868(3) 0.1575(3) 0.0480(10) Uani 1 1 d . . . . .
H1A H 0.351739 1.029859 0.133972 0.072 Uiso 1 1 d GR . . . .
H1B H 0.405346 1.093942 0.214766 0.072 Uiso 1 1 d GR . . . .
C4 C 0.3936(5) 0.8337(4) 0.6621(6) 0.0503(16) Uani 1 1 d . . . . .
N4 N 0.4735(4) 0.8406(4) 0.7127(5) 0.0676(17) Uani 1 1 d . . . . .
N3 N 0.0291(4) 0.8454(4) 0.4387(5) 0.0630(15) Uani 1 1 d . . . . .
C3 C 0.1098(5) 0.8401(4) 0.4878(5) 0.0482(15) Uani 1 1 d . . . . .
C15 C 0.2219(4) 1.3235(4) 0.1493(6) 0.0532(16) Uani 1 1 d . . . . .
H15 H 0.172475 1.305805 0.079636 0.064 Uiso 1 1 calc R . . . .
C24 C 0.3739(4) 1.0500(4) 0.4579(5) 0.0461(15) Uani 1 1 d . . . . .
H24 H 0.352340 0.989442 0.434665 0.055 Uiso 1 1 calc R . . . .
C14 C 0.1185(4) 1.0825(4) 0.3421(5) 0.0518(16) Uani 1 1 d . . . . .
H14 H 0.175037 1.071249 0.407241 0.062 Uiso 1 1 calc R . . . .
C21 C 0.4391(4) 1.2237(4) 0.5272(5) 0.0518(16) Uani 1 1 d . . . . .
H21 H 0.461634 1.284150 0.549626 0.062 Uiso 1 1 calc R . . . .
C5 C 0.1614(4) 1.1182(4) -0.0460(5) 0.0510(16) Uani 1 1 d . . . . .
H5 H 0.224366 1.111624 -0.038412 0.061 Uiso 1 1 calc R . . . .
C6 C 0.0903(4) 1.1365(4) -0.1531(5) 0.0529(16) Uani 1 1 d . . . . .
H6 H 0.104444 1.143395 -0.217132 0.063 Uiso 1 1 calc R . . . .
C8 C -0.0217(4) 1.1346(4) -0.0678(5) 0.0447(14) Uani 1 1 d . . . . .
H8 H -0.084486 1.139544 -0.074239 0.054 Uiso 1 1 calc R . . . .
C23 C 0.4386(4) 1.0646(4) 0.5692(6) 0.0559(17) Uani 1 1 d . . . . .
H23 H 0.459804 1.014276 0.620002 0.067 Uiso 1 1 calc R . . . .
C13 C 0.0327(5) 1.0847(4) 0.3535(6) 0.0564(17) Uani 1 1 d . . . . .
H13 H 0.031633 1.076700 0.425555 0.068 Uiso 1 1 calc R . . . .
C11 C -0.0473(4) 1.1110(4) 0.1524(6) 0.0495(15) Uani 1 1 d . . . . .
H11 H -0.103616 1.120335 0.086344 0.059 Uiso 1 1 calc R . . . .
C18 C 0.3653(5) 1.3750(4) 0.3503(6) 0.0574(17) Uani 1 1 d . . . . .
H18 H 0.415614 1.391444 0.419881 0.069 Uiso 1 1 calc R . . . .
C12 C -0.0506(4) 1.0988(4) 0.2580(6) 0.0571(17) Uani 1 1 d . . . . .
H12 H -0.109189 1.100244 0.264052 0.069 Uiso 1 1 calc R . . . .
C7 C -0.0023(4) 1.1442(4) -0.1632(5) 0.0523(16) Uani 1 1 d . . . . .
H7 H -0.052078 1.155922 -0.235062 0.063 Uiso 1 1 calc R . . . .
C22 C 0.4720(4) 1.1514(4) 0.6060(5) 0.0534(16) Uani 1 1 d . . . . .
H22 H 0.515652 1.162120 0.681860 0.064 Uiso 1 1 calc R . . . .
C2 C 0.3290(5) 0.6281(5) 0.4631(6) 0.0601(18) Uani 1 1 d . . . . .
N2 N 0.3508(5) 0.5636(4) 0.5221(6) 0.086(2) Uani 1 1 d . . . . .
C17 C 0.3210(6) 1.4417(4) 0.2682(7) 0.073(2) Uani 1 1 d . . . . .
H17 H 0.340644 1.503840 0.281843 0.087 Uiso 1 1 calc R . . . .
C16 C 0.2478(5) 1.4166(4) 0.1661(6) 0.0641(19) Uani 1 1 d . . . . .
H16 H 0.216304 1.460953 0.109443 0.077 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 Au2 3.2359(4) . ?
Au1 C4 1.986(7) . ?
Au1 C3 1.984(7) . ?
Au2 C1 1.997(6) . ?
Au2 C2 1.976(7) . ?
Cu1 N6 2.023(4) . ?
Cu1 N8 2.058(4) . ?
Cu1 N7 2.290(4) . ?
Cu1 N5 2.024(4) . ?
Cu1 N1 2.418(5) . ?
Cu1 O1 1.999(4) . ?
N6 C10 1.347(6) . ?
N6 C14 1.336(7) . ?
N8 C20 1.362(6) . ?
N8 C24 1.333(7) . ?
N7 C19 1.338(7) . ?
N7 C15 1.328(7) . ?
N5 C9 1.344(6) . ?
N5 C5 1.330(7) . ?
N1 C1 1.136(7) . ?
C10 C9 1.470(7) . ?
C10 C11 1.386(7) . ?
C9 C8 1.370(7) . ?
C20 C19 1.487(7) . ?
C20 C21 1.363(8) . ?
C19 C18 1.386(7) . ?
C4 N4 1.123(7) . ?
N3 C3 1.130(7) . ?
C15 C16 1.379(8) . ?
C24 C23 1.365(8) . ?
C14 C13 1.378(8) . ?
C21 C22 1.381(8) . ?
C5 C6 1.370(8) . ?
C6 C7 1.370(8) . ?
C8 C7 1.369(8) . ?
C23 C22 1.349(8) . ?
C13 C12 1.361(8) . ?
C11 C12 1.374(9) . ?
C18 C17 1.369(9) . ?
C2 N2 1.147(8) . ?
C17 C16 1.363(9) . ?

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 Au2 85.92(19) . . ?
C4 Au1 C3 175.9(2) . . ?
C3 Au1 Au2 96.30(17) . . ?
C1 Au2 Au1 93.61(17) . . ?
C2 Au2 Au1 84.99(19) . . ?
C2 Au2 C1 177.0(2) . . ?
N6 Cu1 N8 97.27(18) . . ?
N6 Cu1 N7 96.05(16) . . ?
N6 Cu1 N5 80.15(18) . . ?
N6 Cu1 N1 87.61(17) . . ?
N8 Cu1 N7 75.94(16) . . ?
N8 Cu1 N1 93.83(17) . . ?
N7 Cu1 N1 169.47(17) . . ?
N5 Cu1 N8 167.39(16) . . ?
N5 Cu1 N7 91.99(16) . . ?
N5 Cu1 N1 98.37(17) . . ?
O1 Cu1 N6 168.86(17) . . ?
O1 Cu1 N8 92.70(17) . . ?
O1 Cu1 N7 91.17(16) . . ?
O1 Cu1 N5 91.16(17) . . ?
O1 Cu1 N1 86.78(17) . . ?
C10 N6 Cu1 114.8(4) . . ?
C14 N6 Cu1 126.5(4) . . ?
C14 N6 C10 118.7(5) . . ?
C20 N8 Cu1 119.0(4) . . ?
C24 N8 Cu1 123.5(4) . . ?
C24 N8 C20 117.5(5) . . ?
C19 N7 Cu1 111.9(3) . . ?
C15 N7 Cu1 128.7(4) . . ?
C15 N7 C19 119.2(5) . . ?
C9 N5 Cu1 114.7(3) . . ?
C5 N5 Cu1 125.7(4) . . ?
C5 N5 C9 119.2(5) . . ?
C1 N1 Cu1 157.1(5) . . ?
N6 C10 C9 114.8(5) . . ?
N6 C10 C11 121.3(5) . . ?
C11 C10 C9 123.9(5) . . ?
N1 C1 Au2 175.0(5) . . ?
N5 C9 C10 115.1(4) . . ?
N5 C9 C8 121.3(5) . . ?
C8 C9 C10 123.6(5) . . ?
N8 C20 C19 116.3(5) . . ?
N8 C20 C21 121.1(5) . . ?
C21 C20 C19 122.6(5) . . ?
N7 C19 C20 116.1(4) . . ?
N7 C19 C18 120.5(5) . . ?
C18 C19 C20 123.3(5) . . ?
N4 C4 Au1 175.7(5) . . ?
N3 C3 Au1 179.5(6) . . ?
N7 C15 C16 122.9(6) . . ?
N8 C24 C23 122.6(5) . . ?
N6 C14 C13 122.3(6) . . ?
C20 C21 C22 120.5(6) . . ?
N5 C5 C6 122.4(6) . . ?
C5 C6 C7 118.1(6) . . ?
C7 C8 C9 118.8(5) . . ?
C22 C23 C24 120.4(6) . . ?
C12 C13 C14 119.2(6) . . ?
C12 C11 C10 119.2(6) . . ?
C17 C18 C19 119.8(6) . . ?
C13 C12 C11 119.4(6) . . ?
C8 C7 C6 120.2(5) . . ?
C23 C22 C21 117.7(6) . . ?
N2 C2 Au2 178.2(7) . . ?
C16 C17 C18 119.6(6) . . ?
C17 C16 C15 118.1(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
;
####################################################################### 
# 
# 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_preex1
_database_code_depnum_ccdc_archive 'CCDC 2078280'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2018-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 Au2 Cu2 N10, C2 H3 N'
_chemical_formula_sum            'C32 H21 Au2 Cu2 N11'
_chemical_formula_weight         1080.61
_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 0.0033 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'
Cu Cu 0.3201 1.2651 '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'

_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                   11.7397(11)
_cell_length_b                   12.2661(14)
_cell_length_c                   13.3343(17)
_cell_angle_alpha                87.894(10)
_cell_angle_beta                 75.657(9)
_cell_angle_gamma                64.038(10)
_cell_volume                     1666.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3874
_cell_measurement_temperature    295(5)
_cell_measurement_theta_max      25.3760
_cell_measurement_theta_min      3.3570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17920
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.272
_diffrn_ambient_temperature      295(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2890
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  63.00   1.00    7.50    --  -22.62  19.00-180.00   44
  2  ω     45.00  70.00   1.00    7.50    --   22.47 -70.00-107.00   25
  3  ω    -12.00  26.00   1.00    7.50    --  -22.62 -67.00 -45.80   38
  4  ω    -24.00  11.00   1.00    7.50    --  -22.62  19.00-180.00   35
  5  ω    -84.00  69.00   1.00    7.50    --   22.47 -69.00 -82.00  153
  6  ω    -27.00  63.00   1.00    7.50    --   22.47 -69.00 169.29   90
  7  ω    -85.00  69.00   1.00    7.50    --   22.47 -70.00  43.88  154
  8  ω    -59.00 -34.00   1.00    7.50    --   22.47 -69.00 169.29   25
  9  ω    -79.00  68.00   1.00    7.50    --   22.47 -70.00 125.36  147
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0210553000
_diffrn_orient_matrix_UB_12      0.0463885000
_diffrn_orient_matrix_UB_13      -0.0093769000
_diffrn_orient_matrix_UB_21      0.0020148000
_diffrn_orient_matrix_UB_22      0.0023106000
_diffrn_orient_matrix_UB_23      0.0525756000
_diffrn_orient_matrix_UB_31      0.0662576000
_diffrn_orient_matrix_UB_32      -0.0448067000
_diffrn_orient_matrix_UB_33      -0.0135287000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4309
_reflns_number_total             6808
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.600
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6808
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0539
_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)+(0.0932P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1903
_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 Aromatic/amide H refined with riding coordinates:
 C8(H8), C16(H16), C1AA(H1AA), C3AA(H3AA), C2AA(H2AA), C4AA(H4AA), C5AA(H5AA),
 C20(H20), C8AA(H8AA), C6AA(H6AA), C5(H5), C6(H6), C9AA(H9AA), C2BA(H2BA),
 C0BA(H0BA), C1BA(H1BA), C11(H11), C3BA(H3BA)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.74785(5) 0.36347(4) 0.16942(4) 0.0575(2) Uani 1 1 d . . . . .
Au2 Au 0.77476(5) 0.15387(5) 0.31728(4) 0.0597(2) Uani 1 1 d . . . . .
Cu3 Cu 1.22656(16) -0.05163(14) 0.07772(14) 0.0584(4) Uani 1 1 d . . . . .
Cu4 Cu 0.69785(17) -0.41206(15) 0.49121(14) 0.0610(4) Uani 1 1 d . . . . .
N9 N 1.0600(12) -0.0036(11) 0.1947(10) 0.067(3) Uani 1 1 d . . . . .
C13 C 0.5913(13) 0.2604(13) 0.4010(11) 0.060(3) Uani 1 1 d . . . . .
C14 C 0.9583(17) 0.0480(14) 0.2346(15) 0.078(5) Uani 1 1 d . . . . .
C17 C 0.7482(15) 0.4680(11) 0.2799(11) 0.063(4) Uani 1 1 d . . . . .
C19 C 0.7393(13) 0.2570(12) 0.0634(10) 0.056(3) Uani 1 1 d . . . . .
N2AA N 0.7366(10) 0.5273(9) 0.3501(9) 0.060(3) Uani 1 1 d . . . . .
N1AA N 0.7404(13) 0.1880(11) 0.0073(10) 0.071(3) Uani 1 1 d . . . . .
N0AA N 0.4896(11) 0.3168(11) 0.4420(12) 0.080(4) Uani 1 1 d . . . . .
N4AA N 1.1772(10) 0.1102(10) -0.0018(8) 0.056(3) Uani 1 1 d . . . . .
N3AA N 1.4501(11) -0.1551(9) 0.1919(9) 0.060(3) Uani 1 1 d . . . . .
N7 N 1.3507(10) 0.0110(9) 0.1070(8) 0.053(3) Uani 1 1 d . . . . .
C8 C 1.0747(13) 0.1617(15) -0.0477(11) 0.072(4) Uani 1 1 d . . . . .
H8 H 1.028475 0.118496 -0.054769 0.086 Uiso 1 1 calc R . . . .
C12 C 1.4395(10) -0.0444(10) 0.1629(9) 0.046(3) Uani 1 1 d . . . . .
C16 C 1.0394(14) 0.2746(16) -0.0831(11) 0.081(5) Uani 1 1 d . . . . .
H16 H 0.973894 0.304910 -0.118268 0.097 Uiso 1 1 calc R . . . .
C18 C 1.2307(14) 0.1819(12) 0.0198(11) 0.062(4) Uani 1 1 d . . . . .
C0AA C 1.3336(12) 0.1215(11) 0.0755(10) 0.054(3) Uani 1 1 d . . . . .
C1AA C 1.1943(17) 0.2978(13) -0.0106(12) 0.080(5) Uani 1 1 d . . . . .
H1AA H 1.232047 0.344921 0.006232 0.096 Uiso 1 1 calc R . . . .
C10 C 1.5147(11) 0.0079(11) 0.1882(10) 0.052(3) Uani 1 1 d . . . . .
C3AA C 1.4942(14) 0.1224(14) 0.1553(12) 0.071(4) Uani 1 1 d . . . . .
H3AA H 1.543083 0.159111 0.170588 0.085 Uiso 1 1 calc R . . . .
C2AA C 1.4043(14) 0.1809(13) 0.1014(11) 0.064(4) Uani 1 1 d . . . . .
H2AA H 1.388737 0.258630 0.081517 0.077 Uiso 1 1 calc R . . . .
C4AA C 1.1000(15) 0.3443(14) -0.0671(11) 0.078(5) Uani 1 1 d . . . . .
H4AA H 1.078667 0.420098 -0.093261 0.093 Uiso 1 1 calc R . . . .
C5AA C 1.5989(15) -0.0571(16) 0.2509(13) 0.085(5) Uani 1 1 d . . . . .
H5AA H 1.647596 -0.023895 0.272217 0.101 Uiso 1 1 calc R . . . .
C20 C 1.5332(15) -0.2113(13) 0.2476(14) 0.089(5) Uani 1 1 d . . . . .
H20 H 1.541521 -0.287599 0.266751 0.107 Uiso 1 1 calc R . . . .
N4 N 0.6959(11) -0.1571(9) 0.5077(8) 0.055(3) Uani 1 1 d . . . . .
N5 N 0.7926(10) -0.3458(9) 0.5628(8) 0.048(2) Uani 1 1 d . . . . .
N6 N 0.8010(13) -0.5645(10) 0.5654(10) 0.076(4) Uani 1 1 d . . . . .
C7 C 0.8846(13) -0.5507(12) 0.6146(10) 0.056(3) Uani 1 1 d . . . . .
C7AA C 0.7755(12) -0.2319(11) 0.5651(9) 0.051(3) Uani 1 1 d . . . . .
C9 C 0.8692(12) -0.4240(11) 0.6200(11) 0.055(3) Uani 1 1 d . . . . .
C8AA C 0.8196(15) -0.6830(14) 0.5523(13) 0.079(4) Uani 1 1 d . . . . .
H8AA H 0.773683 -0.698653 0.511591 0.094 Uiso 1 1 calc R . . . .
C6AA C 1.6100(16) -0.1682(15) 0.2810(14) 0.085(5) Uani 1 1 d . . . . .
H6AA H 1.666076 -0.212643 0.321610 0.102 Uiso 1 1 calc R . . . .
C4 C 0.8326(13) -0.1890(11) 0.6261(10) 0.053(3) Uani 1 1 d . . . . .
C5 C 0.9233(13) -0.3840(13) 0.6847(12) 0.066(4) Uani 1 1 d . . . . .
H5 H 0.971682 -0.438628 0.725714 0.079 Uiso 1 1 calc R . . . .
C6 C 0.8019(14) -0.0607(12) 0.6278(12) 0.065(4) Uani 1 1 d . . . . .
H6 H 0.833212 -0.026766 0.669141 0.078 Uiso 1 1 calc R . . . .
C9AA C 0.6715(14) -0.0417(12) 0.5091(11) 0.065(4) Uani 1 1 d . . . . .
H9AA H 0.616050 0.009193 0.470433 0.078 Uiso 1 1 calc R . . . .
C2BA C 0.9753(14) -0.6486(13) 0.6521(13) 0.075(4) Uani 1 1 d . . . . .
H2BA H 1.033052 -0.637350 0.682463 0.090 Uiso 1 1 calc R . . . .
C0BA C 0.7250(15) 0.0075(12) 0.5659(11) 0.066(4) Uani 1 1 d . . . . .
H0BA H 0.707966 0.088843 0.561473 0.079 Uiso 1 1 calc R . . . .
C1BA C 0.9072(13) -0.2681(12) 0.6890(11) 0.063(4) Uani 1 1 d . . . . .
H1BA H 0.943782 -0.241956 0.731541 0.075 Uiso 1 1 calc R . . . .
C11 C 0.9800(18) -0.7600(14) 0.6447(13) 0.086(5) Uani 1 1 d . . . . .
H11 H 1.037131 -0.824890 0.673273 0.103 Uiso 1 1 calc R . . . .
C3BA C 0.8992(19) -0.7758(15) 0.5944(15) 0.092(5) Uani 1 1 d . . . . .
H3BA H 0.899995 -0.851589 0.589724 0.110 Uiso 1 1 calc R . . . .
C4BA C 1.340(2) 0.5402(17) 0.1308(18) 0.103(6) Uani 1 1 d . . . . .
N3 N 1.287(2) 0.4930(17) 0.1057(19) 0.149(8) Uani 1 1 d . . . . .
C1 C 1.4000(17) 0.6003(16) 0.1697(16) 0.105(6) Uani 1 1 d . . . . .
H1A H 1.484228 0.581276 0.123186 0.157 Uiso 1 1 calc GR . . . .
H1B H 1.410794 0.574158 0.236874 0.157 Uiso 1 1 calc GR . . . .
H1C H 1.346047 0.686598 0.175479 0.157 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au2 3.1340(8) . ?
Au1 C17 1.991(13) . ?
Au1 C19 2.009(15) . ?
Au2 C13 2.011(13) . ?
Au2 C14 2.006(19) . ?
Cu3 N9 2.037(14) . ?
Cu3 N1AA 1.893(12) 2_755 ?
Cu3 N4AA 2.131(11) . ?
Cu3 N7 2.037(10) . ?
Cu4 N2AA 1.919(12) 1_545 ?
Cu4 N0AA 1.964(12) 2_656 ?
Cu4 N5 2.046(10) . ?
Cu4 N6 2.102(12) . ?
N9 C14 1.076(19) . ?
C13 N0AA 1.088(16) . ?
C17 N2AA 1.150(16) . ?
C19 N1AA 1.144(16) . ?
N4AA C8 1.375(16) . ?
N4AA C18 1.358(17) . ?
N3AA C12 1.358(16) . ?
N3AA C20 1.308(18) . ?
N7 C12 1.353(15) . ?
N7 C0AA 1.348(15) . ?
C8 C16 1.36(2) . ?
C12 C10 1.402(17) . ?
C16 C4AA 1.38(2) . ?
C18 C0AA 1.476(18) . ?
C18 C1AA 1.371(18) . ?
C0AA C2AA 1.424(18) . ?
C1AA C4AA 1.39(2) . ?
C10 C3AA 1.390(18) . ?
C10 C5AA 1.409(19) . ?
C3AA C2AA 1.349(19) . ?
C5AA C6AA 1.37(2) . ?
C20 C6AA 1.39(2) . ?
N4 C7AA 1.360(15) . ?
N4 C9AA 1.316(15) . ?
N5 C7AA 1.322(15) . ?
N5 C9 1.357(15) . ?
N6 C7 1.376(18) . ?
N6 C8AA 1.383(18) . ?
C7 C9 1.485(17) . ?
C7 C2BA 1.388(18) . ?
C7AA C4 1.414(16) . ?
C9 C5 1.402(19) . ?
C8AA C3BA 1.33(2) . ?
C4 C6 1.452(17) . ?
C4 C1BA 1.404(17) . ?
C5 C1BA 1.350(18) . ?
C6 C0BA 1.361(19) . ?
C9AA C0BA 1.391(19) . ?
C2BA C11 1.35(2) . ?
C11 C3BA 1.37(2) . ?
C4BA N3 1.12(2) . ?
C4BA C1 1.41(3) . ?

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
C17 Au1 Au2 91.3(4) . . ?
C17 Au1 C19 176.8(6) . . ?
C19 Au1 Au2 86.8(4) . . ?
C13 Au2 Au1 88.1(4) . . ?
C14 Au2 Au1 92.0(4) . . ?
C14 Au2 C13 179.6(6) . . ?
N9 Cu3 N4AA 100.8(4) . . ?
N9 Cu3 N7 113.3(5) . . ?
N1AA Cu3 N9 111.3(5) 2_755 . ?
N1AA Cu3 N4AA 112.4(5) 2_755 . ?
N1AA Cu3 N7 130.9(5) 2_755 . ?
N7 Cu3 N4AA 78.1(4) . . ?
N2AA Cu4 N0AA 114.7(5) 1_545 2_656 ?
N2AA Cu4 N5 131.2(4) 1_545 . ?
N2AA Cu4 N6 104.9(5) 1_545 . ?
N0AA Cu4 N5 105.4(5) 2_656 . ?
N0AA Cu4 N6 116.5(5) 2_656 . ?
N5 Cu4 N6 79.1(4) . . ?
C14 N9 Cu3 156.9(13) . . ?
N0AA C13 Au2 176.1(15) . . ?
N9 C14 Au2 174.0(15) . . ?
N2AA C17 Au1 172.5(14) . . ?
N1AA C19 Au1 174.1(12) . . ?
C17 N2AA Cu4 160.5(11) . 1_565 ?
C19 N1AA Cu3 168.3(13) . 2_755 ?
C13 N0AA Cu4 175.5(15) . 2_656 ?
C8 N4AA Cu3 126.2(10) . . ?
C18 N4AA Cu3 114.1(8) . . ?
C18 N4AA C8 117.4(12) . . ?
C20 N3AA C12 116.7(12) . . ?
C12 N7 Cu3 125.1(9) . . ?
C0AA N7 Cu3 116.3(9) . . ?
C0AA N7 C12 118.3(11) . . ?
C16 C8 N4AA 121.5(15) . . ?
N3AA C12 C10 122.9(11) . . ?
N7 C12 N3AA 114.4(11) . . ?
N7 C12 C10 122.7(12) . . ?
C8 C16 C4AA 120.5(15) . . ?
N4AA C18 C0AA 113.5(11) . . ?
N4AA C18 C1AA 122.5(13) . . ?
C1AA C18 C0AA 124.0(13) . . ?
N7 C0AA C18 116.6(12) . . ?
N7 C0AA C2AA 121.6(12) . . ?
C2AA C0AA C18 121.6(12) . . ?
C18 C1AA C4AA 119.4(16) . . ?
C12 C10 C5AA 116.7(12) . . ?
C3AA C10 C12 117.7(12) . . ?
C3AA C10 C5AA 125.4(14) . . ?
C2AA C3AA C10 120.8(13) . . ?
C3AA C2AA C0AA 118.8(13) . . ?
C16 C4AA C1AA 118.1(15) . . ?
C6AA C5AA C10 120.8(14) . . ?
N3AA C20 C6AA 126.3(15) . . ?
C9AA N4 C7AA 119.1(11) . . ?
C7AA N5 Cu4 125.2(8) . . ?
C7AA N5 C9 118.6(11) . . ?
C9 N5 Cu4 115.9(8) . . ?
C7 N6 Cu4 114.6(8) . . ?
C7 N6 C8AA 114.8(13) . . ?
C8AA N6 Cu4 128.7(11) . . ?
N6 C7 C9 113.5(11) . . ?
N6 C7 C2BA 121.6(13) . . ?
C2BA C7 C9 124.9(14) . . ?
N4 C7AA C4 121.9(11) . . ?
N5 C7AA N4 116.0(11) . . ?
N5 C7AA C4 122.1(11) . . ?
N5 C9 C7 116.1(11) . . ?
N5 C9 C5 121.0(12) . . ?
C5 C9 C7 122.8(12) . . ?
C3BA C8AA N6 123.8(17) . . ?
C5AA C6AA C20 116.5(14) . . ?
C7AA C4 C6 117.9(11) . . ?
C1BA C4 C7AA 119.6(11) . . ?
C1BA C4 C6 122.3(12) . . ?
C1BA C5 C9 121.8(13) . . ?
C0BA C6 C4 116.9(13) . . ?
N4 C9AA C0BA 122.8(13) . . ?
C11 C2BA C7 120.3(17) . . ?
C6 C0BA C9AA 121.5(13) . . ?
C5 C1BA C4 116.9(12) . . ?
C2BA C11 C3BA 118.8(16) . . ?
C8AA C3BA C11 120.1(17) . . ?
N3 C4BA C1 176(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.517
_oxdiff_exptl_absorpt_empirical_full_min 0.593
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
# start Validation Reply Form
_vrf_PLAT342_preex1              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02224 Ang.  
RESPONSE: heavy metal in presence of weak scatterers
;
_vrf_PLAT780_preex1              
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !  
RESPONSE: two chains connected by Au...Au interaction
;
# end Validation Reply Form
