# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Cu_MeCN_Au3Cl
_database_code_depnum_ccdc_archive 'CCDC 1574364'
_audit_update_record             
;
2017-09-13 deposited with the CCDC.
2018-02-08 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C6 H6 Au Cl2 Cu N4'
_chemical_formula_moiety         ?
_chemical_formula_weight         465.55
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   15.304(3)
_cell_length_b                   6.2273(12)
_cell_length_c                   14.009(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.285(2)
_cell_angle_gamma                90
_cell_volume                     1207.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5404
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      30.52

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.070

_exptl_crystal_density_diffrn    2.561
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    14.310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4028
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            7610
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_theta_min         2.944
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19


#==========================================================================
# 8. REFINEMENT DATA

_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)'
_reflns_number_total             1838
_reflns_number_gt                1589
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1838
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0449
_refine_ls_wR_factor_gt          0.0424
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0183P)²+1.1605P]
 where P=(Fo²+2Fc²)/3
;

_refine_diff_density_max         1.387
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.144

#---------------------------------------------------------


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    
; 
 SHELXT 2014/4 (Sheldrick, 2014)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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 0.5000 1.0000 0.5000 0.02142(5) Uani 1 2 d S . P . .
Cu1 Cu 0.5000 0.41101(8) 0.7500 0.02180(10) Uani 1 2 d S T P . .
Cl1 Cl 0.65884(5) 0.91217(14) 0.55272(5) 0.03264(15) Uani 1 1 d . . . . .
N1 N 0.48366(19) 0.6108(4) 0.63337(19) 0.0297(5) Uani 1 1 d . . . . .
N2 N 0.39158(18) 0.2064(4) 0.71969(19) 0.0279(5) Uani 1 1 d . . . . .
C1 C 0.4871(2) 0.7509(5) 0.5823(2) 0.0263(6) Uani 1 1 d . . . . .
C21 C 0.3381(2) 0.0702(5) 0.6927(2) 0.0281(6) Uani 1 1 d . . . . .
C22 C 0.2688(3) -0.1076(6) 0.6551(3) 0.0425(8) Uani 1 1 d . . . . .
H22A H 0.2351 -0.1017 0.5795 0.064 Uiso 1 1 calc R U . . .
H22B H 0.2233 -0.0958 0.6853 0.064 Uiso 1 1 calc R U . . .
H22C H 0.3028 -0.2416 0.6758 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles, correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.992(3) . ?
Au1 C1 1.992(3) 5_676 ?
Au1 Cl1 2.2848(9) . ?
Au1 Cl1 2.2848(9) 5_676 ?
Cu1 N1 1.983(2) . y
Cu1 N1 1.983(2) 2_656 ?
Cu1 N2 1.989(2) . y
Cu1 N2 1.989(2) 2_656 ?
Cl1 Cl1 4.1913(16) 7_666 y
N1 C1 1.144(4) . ?
N2 C21 1.126(4) . ?
C21 C22 1.466(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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 180.0 . 5_676 ?
C1 Au1 Cl1 88.91(9) . . ?
C1 Au1 Cl1 91.09(9) 5_676 . ?
C1 Au1 Cl1 91.09(9) . 5_676 ?
C1 Au1 Cl1 88.91(9) 5_676 5_676 ?
Cl1 Au1 Cl1 180.0 . 5_676 ?
N1 Cu1 N1 102.26(15) . 2_656 ?
N1 Cu1 N2 115.22(10) . . ?
N1 Cu1 N2 112.21(10) 2_656 . ?
N1 Cu1 N2 112.21(10) . 2_656 ?
N1 Cu1 N2 115.22(10) 2_656 2_656 ?
N2 Cu1 N2 100.32(15) . 2_656 ?
Au1 Cl1 Cl1 141.07(4) . 7_666 ?
C1 N1 Cu1 166.1(2) . . ?
C21 N2 Cu1 167.1(2) . . ?
N1 C1 Au1 176.8(3) . . ?
N2 C21 C22 178.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_Cu_MeCN_Au3Br
_database_code_depnum_ccdc_archive 'CCDC 1574365'
_audit_update_record             
;
2017-09-13 deposited with the CCDC.
2018-02-08 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C6 H6 Au Br2 Cu N4'
_chemical_formula_moiety         ?
_chemical_formula_weight         554.47
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   15.5179(11)
_cell_length_b                   5.9393(4)
_cell_length_c                   14.8526(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.7690(10)
_cell_angle_gamma                90
_cell_volume                     1262.22(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5369
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      30.52

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.153

_exptl_crystal_density_diffrn    2.918
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    19.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3508
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            8073
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_theta_min         2.847
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.001
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.001
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.001
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21


#==========================================================================
# 8. REFINEMENT DATA

_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)'
_reflns_number_total             1930
_reflns_number_gt                1735
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1930
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0158
_refine_ls_wR_factor_ref         0.0363
_refine_ls_wR_factor_gt          0.0352
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0181P)²]
 where P=(Fo²+2Fc²)/3
;

_refine_diff_density_max         1.005
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.124

#---------------------------------------------------------


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    
; 
 SHELXT 2014/4 (Sheldrick, 2014)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 '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'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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 0.5000 1.0000 0.5000 0.01898(4) Uani 1 2 d S . P . .
Br1 Br 0.65976(2) 0.88108(4) 0.53849(2) 0.02969(7) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 0.41790(7) 0.7500 0.02175(9) Uani 1 2 d S T P . .
N1 N 0.48483(16) 0.6201(3) 0.63917(15) 0.0274(5) Uani 1 1 d . . . . .
N2 N 0.39526(15) 0.2005(3) 0.72719(15) 0.0260(4) Uani 1 1 d . . . . .
C1 C 0.48802(18) 0.7562(4) 0.58646(17) 0.0242(5) Uani 1 1 d . . . . .
C21 C 0.3477(2) 0.0504(4) 0.7058(2) 0.0261(5) Uani 1 1 d . . . . .
C22 C 0.2862(2) -0.1452(5) 0.6759(2) 0.0385(7) Uani 1 1 d . . . . .
H22A H 0.2692 -0.1718 0.6074 0.058 Uiso 1 1 calc R U . . .
H22B H 0.2309 -0.1175 0.6883 0.058 Uiso 1 1 calc R U . . .
H22C H 0.3180 -0.2748 0.7122 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles, correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.991(2) 5_676 ?
Au1 C1 1.991(2) . ?
Au1 Br1 2.4238(3) 5_676 ?
Au1 Br1 2.4238(3) . ?
Br1 Br1 3.7489(5) 7_666 ?
Cu1 N1 1.977(2) 2_656 ?
Cu1 N1 1.977(2) . ?
Cu1 N2 1.999(2) 2_656 ?
Cu1 N2 1.999(2) . ?
N1 C1 1.140(3) . ?
N2 C21 1.122(3) . ?
C21 C22 1.459(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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 180.0 5_676 . ?
C1 Au1 Br1 88.75(7) 5_676 5_676 ?
C1 Au1 Br1 91.25(7) . 5_676 ?
C1 Au1 Br1 91.25(7) 5_676 . ?
C1 Au1 Br1 88.75(7) . . ?
Br1 Au1 Br1 180.0 5_676 . ?
Au1 Br1 Br1 149.970(14) . 7_666 ?
N1 Cu1 N1 105.18(12) 2_656 . ?
N1 Cu1 N2 115.10(9) 2_656 2_656 ?
N1 Cu1 N2 111.13(9) . 2_656 ?
N1 Cu1 N2 111.13(9) 2_656 . ?
N1 Cu1 N2 115.10(9) . . ?
N2 Cu1 N2 99.55(13) 2_656 . ?
C1 N1 Cu1 168.6(2) . . ?
C21 N2 Cu1 164.5(2) . . ?
N1 C1 Au1 176.9(2) . . ?
N2 C21 C22 178.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_Cu_MeCN_Au3I
_database_code_depnum_ccdc_archive 'CCDC 1574366'
_audit_update_record             
;
2017-09-13 deposited with the CCDC.
2018-02-08 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C6 H6 Au Cu I2 N4'
_chemical_formula_moiety         ?
_chemical_formula_weight         648.45
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   16.5670(16)
_cell_length_b                   5.5064(5)
_cell_length_c                   15.8161(15)
_cell_angle_alpha                90
_cell_angle_beta                 108.2580(10)
_cell_angle_gamma                90
_cell_volume                     1370.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7055
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      30.51

_exptl_crystal_description       block
_exptl_crystal_colour            dark-red
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.052

_exptl_crystal_density_diffrn    3.143
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    16.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3506
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            8733
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_theta_min         2.589
_diffrn_reflns_theta_max         30.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22


#==========================================================================
# 8. REFINEMENT DATA

_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)'
_reflns_number_total             2088
_reflns_number_gt                1990
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2088
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0526
_refine_ls_wR_factor_gt          0.0519
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0253P)²+5.7633P]
 where P=(Fo²+2Fc²)/3
;

_refine_diff_density_max         1.313
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.188

#---------------------------------------------------------


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    
; 
 SHELXT 2014/4 (Sheldrick, 2014)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

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'
I I -0.4742 1.8119 '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'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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 0.5000 1.0000 0.5000 0.01697(6) Uani 1 2 d S . P . .
I1 I 0.65821(2) 0.86505(5) 0.52942(2) 0.02945(7) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 0.41976(12) 0.7500 0.02154(13) Uani 1 2 d S T P . .
N1 N 0.4894(2) 0.6280(6) 0.6459(2) 0.0254(6) Uani 1 1 d . . . . .
N2 N 0.4021(2) 0.1897(6) 0.7318(2) 0.0262(6) Uani 1 1 d . . . . .
C1 C 0.4920(2) 0.7631(7) 0.5916(2) 0.0221(7) Uani 1 1 d . . . . .
C21 C 0.3585(3) 0.0263(7) 0.7157(3) 0.0254(7) Uani 1 1 d . . . . .
C22 C 0.3027(3) -0.1855(8) 0.6946(4) 0.0361(9) Uani 1 1 d . . . . .
H22A H 0.2976 -0.2550 0.7498 0.054 Uiso 1 1 calc R U . . .
H22B H 0.3267 -0.3071 0.6641 0.054 Uiso 1 1 calc R U . . .
H22C H 0.2464 -0.1366 0.6559 0.054 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles, correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.984(4) 5_676 ?
Au1 C1 1.984(4) . ?
Au1 I1 2.6219(3) 5_676 ?
Au1 I1 2.6220(3) . ?
I1 I1 3.6734(5) 7_666 ?
Cu1 N1 1.968(3) . ?
Cu1 N1 1.969(3) 2_656 ?
Cu1 N2 2.007(3) . ?
Cu1 N2 2.007(3) 2_656 ?
N1 C1 1.147(5) . ?
N2 C21 1.132(5) . ?
C21 C22 1.460(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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 180.0 5_676 . ?
C1 Au1 I1 88.63(10) 5_676 5_676 ?
C1 Au1 I1 91.36(10) . 5_676 ?
C1 Au1 I1 91.37(10) 5_676 . ?
C1 Au1 I1 88.64(10) . . ?
I1 Au1 I1 180.0 5_676 . ?
Au1 I1 I1 156.031(14) . 7_666 ?
N1 Cu1 N1 108.7(2) . 2_656 ?
N1 Cu1 N2 113.03(14) . . ?
N1 Cu1 N2 110.14(14) 2_656 . ?
N1 Cu1 N2 110.14(14) . 2_656 ?
N1 Cu1 N2 113.03(14) 2_656 2_656 ?
N2 Cu1 N2 101.7(2) . 2_656 ?
C1 N1 Cu1 171.7(3) . . ?
C21 N2 Cu1 164.7(3) . . ?
N1 C1 Au1 178.2(3) . . ?
N2 C21 C22 179.5(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_shelxl_version_number           2013-2

