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

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

data_xllobluEP
_database_code_depnum_ccdc_archive 'CCDC 2085287'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2021-05-22 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
_audit_creation_date             2018-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C2 H12 Au Cu N6, C2 Au N2 '
_chemical_formula_sum            'C4 H12 Au2 Cu N8'
_chemical_formula_weight         629.71
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z-1/2
7 x,-y-1/2,z
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      62
_cell_length_a                   11.2665(4)
_cell_length_b                   7.2480(3)
_cell_length_c                   15.2490(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1245.22(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13736
_cell_measurement_theta_max      31.9700
_cell_measurement_theta_min      2.2240
_cell_measurement_temperature    100
_exptl_absorpt_coefficient_mu    25.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_description       prismatic
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_crystal_density_diffrn    3.3585
_exptl_crystal_F_000             1116.0
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16746
_diffrn_reflns_theta_full        32.10
_diffrn_reflns_theta_max         32.10
_diffrn_reflns_theta_min         2.25
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.21 185.96   0.30   20.00    --   30.00  73.87 -25.79  606
  2  ω      4.21 185.96   0.30   20.00    --   30.00  73.87  64.21  606
  3  ω      4.21 185.96   0.30   20.00    --   30.00  73.87 154.21  606
  4  ω      4.21 185.96   0.30   20.00    --   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      -0.0081660000
_diffrn_orient_matrix_UB_12      -0.0225808000
_diffrn_orient_matrix_UB_13      -0.0448313000
_diffrn_orient_matrix_UB_21      0.0623692000
_diffrn_orient_matrix_UB_22      -0.0016083000
_diffrn_orient_matrix_UB_23      -0.0059944000
_diffrn_orient_matrix_UB_31      0.0009210000
_diffrn_orient_matrix_UB_32      -0.0953595000
_diffrn_orient_matrix_UB_33      0.0107056000
_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              16
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                2012
_reflns_number_total             2240
_reflns_odcompleteness_completeness 95.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.03
_reflns_threshold_expression     I>=2u(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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.2887
_refine_diff_density_min         -2.0345
_refine_diff_density_rms         0.3605
_refine_ls_d_res_high            0.6688
_refine_ls_d_res_low             9.0615
_refine_ls_goodness_of_fit_ref   1.0224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     87
_refine_ls_number_reflns         2240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.0224
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+5.0307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0815
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
2.a Idealised Me refined as rotating group:
 N5(H5a,H5b,H5c), N6(H6a,H6b,H6c)
;
_atom_sites_solution_primary     iterative
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Au1 Au 0.37830(2) 0.75 0.429150(18) 0.02612(9) Uani 1.000000 2 S T P
Au2 Au 0.35830(2) 0.25 0.466070(17) 0.02495(9) Uani 1.000000 2 S T P
Cu1 Cu 0.15710(7) 0.25 0.30617(5) 0.01874(16) Uani 1.000000 2 S T P
N1 N 0.1691(7) 0.75 0.5635(5) 0.0316(14) Uani 1.000000 2 S T P
N2 N 0.5598(6) 0.75 0.2736(4) 0.0283(12) Uani 1.000000 2 S T P
N3 N 0.1444(7) 0.25 0.5961(5) 0.0365(16) Uani 1.000000 2 S T P
N4 N 0.5288(6) 0.25 0.3053(4) 0.0299(13) Uani 1.000000 2 S T P
N5 N 0.0745(4) 0.0520(6) 0.3792(3) 0.0249(8) Uani 1.000000 1 . . .
H5a H 0.060(3) -0.046(2) 0.3458(7) 0.0299(9) Uiso 1.000000 1 GR . .
H5b H 0.1210(15) 0.020(4) 0.4238(15) 0.0299(9) Uiso 1.000000 1 GR . .
H5c H 0.0063(17) 0.0962(19) 0.400(2) 0.0299(9) Uiso 1.000000 1 GR . .
N6 N 0.2573(4) 0.4470(6) 0.2476(3) 0.0252(8) Uani 1.000000 1 . . .
H6a H 0.282(3) 0.406(2) 0.1957(12) 0.0302(9) Uiso 1.000000 1 GR . .
H6b H 0.2140(10) 0.5485(18) 0.240(2) 0.0302(9) Uiso 1.000000 1 GR . .
H6c H 0.3196(18) 0.473(4) 0.2812(12) 0.0302(9) Uiso 1.000000 1 GR . .
C1 C 0.2478(7) 0.75 0.5172(5) 0.0264(13) Uani 1.000000 2 S T P
C2 C 0.4959(6) 0.75 0.3316(5) 0.0241(13) Uani 1.000000 2 S T P
C3 C 0.2250(7) 0.25 0.5522(4) 0.0253(13) Uani 1.000000 2 S T P
C4 C 0.4744(6) 0.25 0.3677(5) 0.0235(12) Uani 1.000000 2 S T P


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 1.991(7) . ?
Au1 C2 1.992(7) . ?
Au2 C3 1.995(7) . ?
Au2 C4 1.990(7) . ?
Cu1 N4 2.231(7) 2_455 ?
Cu1 N5 2.041(4) 7_565 ?
Cu1 N5 2.041(4) . ?
Cu1 N6 2.028(4) 7_565 ?
Cu1 N6 2.028(4) . ?
N1 C1 1.134(10) . ?
N2 C2 1.140(9) . ?
N3 C3 1.128(10) . ?
N4 C4 1.132(10) . ?

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 174.1(3) . . ?
C4 Au2 C3 172.3(3) . . ?
N5 Cu1 N4 96.90(17) 7_565 2_455 ?
N5 Cu1 N4 96.90(17) . 2_455 ?
N5 Cu1 N5 89.4(2) 7_565 . ?
N6 Cu1 N4 91.43(17) 7_565 2_455 ?
N6 Cu1 N4 91.43(17) . 2_455 ?
N6 Cu1 N5 171.66(18) . . ?
N6 Cu1 N5 89.95(17) 7_565 . ?
N6 Cu1 N5 171.66(18) 7_565 7_565 ?
N6 Cu1 N5 89.95(17) . 7_565 ?
N6 Cu1 N6 89.5(2) . 7_565 ?
C4 N4 Cu1 172.4(6) . 2 ?
N1 C1 Au1 176.2(7) . . ?
N2 C2 Au1 177.5(6) . . ?
N3 C3 Au2 175.2(7) . . ?
N4 C4 Au2 171.6(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.588
_oxdiff_exptl_absorpt_empirical_full_min 0.506
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_chemical_properties_physical    Air-sensitive,Deliquescent
