# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1553540'
_audit_update_record             
;
2017-06-01 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;

_audit_creation_date             2017-05-18T13:05:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C40 H16 Au2 Cl20 Cu2 N8, 2 (C H2 Cl2)'
_chemical_formula_sum            'C42 H20 Au2 Cl24 Cu2 N8'
_chemical_formula_weight         2008.47
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.2696(6)
_cell_length_b                   9.3366(4)
_cell_length_c                   19.6855(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.432(2)
_cell_angle_gamma                90
_cell_volume                     2889.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6229
_cell_measurement_theta_min      3.6
_cell_measurement_theta_max      27.49
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_absorpt_correction_T_min  0.4827
_exptl_absorpt_correction_T_max  0.4996

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.051622
_diffrn_orient_matrix_ub_12      0.035083
_diffrn_orient_matrix_ub_13      0.0433
_diffrn_orient_matrix_ub_21      0.036708
_diffrn_orient_matrix_ub_22      -0.034512
_diffrn_orient_matrix_ub_23      -0.024798
_diffrn_orient_matrix_ub_31      -0.005721
_diffrn_orient_matrix_ub_32      0.09513
_diffrn_orient_matrix_ub_33      -0.024965
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_number            23725
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         0.41
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             6595
_reflns_number_gt                5315
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       direct
_computing_cell_refinement       difmap
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+11.5290P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6595
_refine_ls_number_parameters     352
_refine_ls_number_restraints     94
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0743
_refine_ls_wR_factor_gt          0.0681
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.685
_refine_diff_density_min         -1.317
_refine_diff_density_rms         0.182

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Au Au 0.56437(2) 0.32435(2) 0.17901(2) 0.01095(6) Uani 1 1 d . . . . .
Cu Cu 0.58882(4) 0.51565(7) 0.07653(3) 0.01498(14) Uani 1 1 d . . . . .
C1 C 0.6932(3) 0.3301(5) 0.2344(3) 0.0118(10) Uani 1 1 d D U . . .
C2 C 0.7464(3) 0.2322(5) 0.2196(3) 0.0131(10) Uani 1 1 d D U . . .
C3 C 0.8347(3) 0.2321(5) 0.2575(3) 0.0147(10) Uani 1 1 d D U . . .
C4 C 0.8741(3) 0.3319(5) 0.3135(3) 0.0181(11) Uani 1 1 d D U . . .
C5 C 0.8246(3) 0.4288(5) 0.3323(3) 0.0177(11) Uani 1 1 d D U . . .
C6 C 0.7367(3) 0.4268(5) 0.2923(3) 0.0138(10) Uani 1 1 d D U . . .
Cl1 Cl 0.69904(8) 0.10277(13) 0.15184(7) 0.0173(3) Uani 1 1 d D . . . .
Cl2 Cl 0.89608(8) 0.11107(14) 0.23456(8) 0.0225(3) Uani 1 1 d D . . . .
Cl3 Cl 0.98402(8) 0.33855(16) 0.35935(8) 0.0272(3) Uani 1 1 d D . . . .
Cl4 Cl 0.87253(9) 0.55010(15) 0.40346(8) 0.0271(3) Uani 1 1 d D . . . .
Cl5 Cl 0.67705(8) 0.55472(13) 0.31422(7) 0.0178(3) Uani 1 1 d D . . . .
C11 C 0.4347(3) 0.3171(5) 0.1271(3) 0.0121(10) Uani 1 1 d D U . . .
C12 C 0.3832(3) 0.4034(5) 0.1495(3) 0.0120(10) Uani 1 1 d D U . . .
C13 C 0.2953(3) 0.4134(5) 0.1109(3) 0.0123(10) Uani 1 1 d D U . . .
C14 C 0.2543(3) 0.3302(5) 0.0476(3) 0.0121(10) Uani 1 1 d D U . . .
C15 C 0.3019(3) 0.2344(5) 0.0258(3) 0.0139(10) Uani 1 1 d D U . . .
C16 C 0.3898(3) 0.2338(5) 0.0637(3) 0.0120(10) Uani 1 1 d D U . . .
Cl6 Cl 0.42953(7) 0.49694(13) 0.23382(7) 0.0162(3) Uani 1 1 d D . . . .
Cl7 Cl 0.23647(7) 0.53025(13) 0.13918(7) 0.0169(3) Uani 1 1 d D . . . .
Cl8 Cl 0.14572(7) 0.34407(13) -0.00381(7) 0.0167(3) Uani 1 1 d D . . . .
Cl9 Cl 0.24903(8) 0.11673(13) -0.04631(7) 0.0176(3) Uani 1 1 d D . . . .
Cl10 Cl 0.44722(8) 0.12061(14) 0.03115(8) 0.0202(3) Uani 1 1 d D . . . .
N21 N 0.5865(3) 0.3850(4) -0.0048(2) 0.0142(9) Uani 1 1 d . U . . .
N22 N 0.5137(3) 0.3758(4) -0.0686(2) 0.0128(9) Uani 1 1 d . U . . .
C23 C 0.5138(3) 0.2974(5) -0.1248(3) 0.0144(10) Uani 1 1 d . U . . .
H23 H 0.4641 0.294 -0.1684 0.017 Uiso 1 1 calc R U . . .
C24 C 0.5835(3) 0.2199(5) -0.1224(3) 0.0177(11) Uani 1 1 d . U . . .
H24 H 0.5809 0.1638 -0.1624 0.021 Uiso 1 1 calc R U . . .
C25 C 0.6561(3) 0.2303(6) -0.0584(3) 0.0194(11) Uani 1 1 d . U . . .
H25 H 0.7051 0.1816 -0.0535 0.023 Uiso 1 1 calc R U . . .
C26 C 0.6552(3) 0.3149(5) -0.0012(3) 0.0173(11) Uani 1 1 d . U . . .
H26 H 0.705 0.3231 0.0421 0.021 Uiso 1 1 calc R U . . .
N31 N 0.7054(3) 0.6009(4) 0.1365(2) 0.0152(9) Uani 1 1 d . U . . .
N32 N 0.7710(3) 0.5264(5) 0.1337(2) 0.0170(9) Uani 1 1 d . U . . .
C33 C 0.8495(3) 0.5679(6) 0.1768(3) 0.0191(11) Uani 1 1 d . U . . .
H33 H 0.8943 0.5176 0.1735 0.023 Uiso 1 1 calc R U . . .
C34 C 0.8692(3) 0.6820(6) 0.2269(3) 0.0215(12) Uani 1 1 d . U . . .
H34 H 0.9252 0.706 0.2573 0.026 Uiso 1 1 calc R U . . .
C35 C 0.8025(3) 0.7564(6) 0.2290(3) 0.0200(11) Uani 1 1 d . U . . .
H35 H 0.811 0.8337 0.2611 0.024 Uiso 1 1 calc R U . . .
C36 C 0.7215(3) 0.7125(5) 0.1813(3) 0.0152(11) Uani 1 1 d . U . . .
H36 H 0.6756 0.7651 0.1808 0.018 Uiso 1 1 calc R U . . .
C41 C 1.0505(3) 0.8068(6) 0.4718(3) 0.0234(12) Uani 1 1 d . . . . .
H41A H 1.0851 0.8654 0.5142 0.028 Uiso 1 1 calc R U . . .
H41B H 1.0161 0.744 0.4873 0.028 Uiso 1 1 calc R U . . .
Cl11 Cl 0.98364(8) 0.91785(15) 0.39865(8) 0.0255(3) Uani 1 1 d . . . . .
Cl12 Cl 1.11701(10) 0.70313(19) 0.44353(10) 0.0419(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Au C1 2.033(5) . ?
Au C11 2.043(5) . ?
Au Cu 2.8536(7) . ?
Cu N22 1.990(4) 3_665 ?
Cu N21 2.000(4) . ?
Cu N31 2.028(4) . ?
C1 C6 1.403(6) . ?
C1 C2 1.409(6) . ?
C2 C3 1.394(6) . ?
C2 Cl1 1.734(5) . ?
C3 C4 1.388(7) . ?
C3 Cl2 1.732(5) . ?
C4 C5 1.395(7) . ?
C4 Cl3 1.733(5) . ?
C5 C6 1.393(7) . ?
C5 Cl4 1.724(5) . ?
C6 Cl5 1.744(5) . ?
C11 C12 1.401(6) . ?
C11 C16 1.402(6) . ?
C12 C13 1.391(6) . ?
C12 Cl6 1.748(5) . ?
C13 C14 1.390(6) . ?
C13 Cl7 1.732(5) . ?
C14 C15 1.398(6) . ?
C14 Cl8 1.728(5) . ?
C15 C16 1.386(6) . ?
C15 Cl9 1.727(5) . ?
C16 Cl10 1.742(5) . ?
N21 C26 1.331(6) . ?
N21 N22 1.362(6) . ?
N22 C23 1.327(6) . ?
N22 Cu 1.990(4) 3_665 ?
C23 C24 1.389(7) . ?
C23 H23 0.93 . ?
C24 C25 1.363(7) . ?
C24 H24 0.93 . ?
C25 C26 1.382(7) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
N31 C36 1.318(6) . ?
N31 N32 1.351(6) . ?
N32 C33 1.325(7) . ?
C33 C34 1.394(7) . ?
C33 H33 0.93 . ?
C34 C35 1.361(7) . ?
C34 H34 0.93 . ?
C35 C36 1.386(7) . ?
C35 H35 0.93 . ?
C36 H36 0.93 . ?
C41 Cl12 1.758(6) . ?
C41 Cl11 1.763(6) . ?
C41 H41A 0.97 . ?
C41 H41B 0.97 . ?

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 Au C11 177.87(18) . . ?
C1 Au Cu 85.03(13) . . ?
C11 Au Cu 96.83(13) . . ?
N22 Cu N21 121.67(16) 3_665 . ?
N22 Cu N31 118.87(17) 3_665 . ?
N21 Cu N31 113.06(17) . . ?
N22 Cu Au 89.27(12) 3_665 . ?
N21 Cu Au 102.97(12) . . ?
N31 Cu Au 103.64(12) . . ?
C6 C1 C2 114.2(4) . . ?
C6 C1 Au 123.5(3) . . ?
C2 C1 Au 122.3(3) . . ?
C3 C2 C1 123.6(4) . . ?
C3 C2 Cl1 118.3(4) . . ?
C1 C2 Cl1 118.1(4) . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 Cl2 119.6(4) . . ?
C2 C3 Cl2 120.9(4) . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 Cl3 120.6(4) . . ?
C5 C4 Cl3 119.8(4) . . ?
C6 C5 C4 119.1(5) . . ?
C6 C5 Cl4 120.9(4) . . ?
C4 C5 Cl4 120.1(4) . . ?
C5 C6 C1 124.0(4) . . ?
C5 C6 Cl5 117.9(4) . . ?
C1 C6 Cl5 118.0(4) . . ?
C12 C11 C16 114.3(4) . . ?
C12 C11 Au 122.1(3) . . ?
C16 C11 Au 123.5(3) . . ?
C13 C12 C11 123.9(4) . . ?
C13 C12 Cl6 116.9(3) . . ?
C11 C12 Cl6 119.0(4) . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 Cl7 119.4(4) . . ?
C12 C13 Cl7 121.3(4) . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 Cl8 120.7(3) . . ?
C15 C14 Cl8 120.2(4) . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 Cl9 122.0(4) . . ?
C14 C15 Cl9 118.7(4) . . ?
C15 C16 C11 123.8(4) . . ?
C15 C16 Cl10 117.9(4) . . ?
C11 C16 Cl10 118.3(4) . . ?
C26 N21 N22 118.7(4) . . ?
C26 N21 Cu 122.3(4) . . ?
N22 N21 Cu 118.8(3) . . ?
C23 N22 N21 119.0(4) . . ?
C23 N22 Cu 121.5(3) . 3_665 ?
N21 N22 Cu 119.5(3) . 3_665 ?
N22 C23 C24 124.0(5) . . ?
N22 C23 H23 118 . . ?
C24 C23 H23 118 . . ?
C25 C24 C23 116.5(5) . . ?
C25 C24 H24 121.7 . . ?
C23 C24 H24 121.7 . . ?
C24 C25 C26 118.6(5) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
N21 C26 C25 123.2(5) . . ?
N21 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C36 N31 N32 119.1(4) . . ?
C36 N31 Cu 125.7(3) . . ?
N32 N31 Cu 114.9(3) . . ?
C33 N32 N31 118.5(4) . . ?
N32 C33 C34 124.2(5) . . ?
N32 C33 H33 117.9 . . ?
C34 C33 H33 117.9 . . ?
C35 C34 C33 116.7(5) . . ?
C35 C34 H34 121.7 . . ?
C33 C34 H34 121.7 . . ?
C34 C35 C36 117.3(5) . . ?
C34 C35 H35 121.4 . . ?
C36 C35 H35 121.4 . . ?
N31 C36 C35 124.2(5) . . ?
N31 C36 H36 117.9 . . ?
C35 C36 H36 117.9 . . ?
Cl12 C41 Cl11 111.0(3) . . ?
Cl12 C41 H41A 109.4 . . ?
Cl11 C41 H41A 109.4 . . ?
Cl12 C41 H41B 109.4 . . ?
Cl11 C41 H41B 109.4 . . ?
H41A C41 H41B 108 . . ?


# END of CIF
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1553541'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;

_audit_creation_date             2016-06-01T11:44:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H18 Cu2 N8, 2(c12 Au F10), C2 H3 N'
_chemical_formula_sum            'C42 H21 Au2 Cu2 F20 N9'
_chemical_formula_weight         1552.69
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_Int_Tables_number      15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_space_group_name_Hall           '-c 2yc'
loop_
_symmetry_equiv_pos_as_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                   24.7868(9)
_cell_length_b                   8.6947(4)
_cell_length_c                   23.9456(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.147(2)
_cell_angle_gamma                90
_cell_volume                     5025.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3408
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      27.49
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2928
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_T_max  0.337

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      -0.02123
_diffrn_orient_matrix_ub_12      0.04374
_diffrn_orient_matrix_ub_13      -0.037151
_diffrn_orient_matrix_ub_21      0.022001
_diffrn_orient_matrix_ub_22      0.097179
_diffrn_orient_matrix_ub_23      0.007849
_diffrn_orient_matrix_ub_31      0.027959
_diffrn_orient_matrix_ub_32      -0.043256
_diffrn_orient_matrix_ub_33      -0.019933
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_number            33551
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             5750
_reflns_number_gt                4325
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0684P)²+2.3469P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5750
_refine_ls_number_parameters     342
_refine_ls_number_restraints     75
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1066
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.29
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.196

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.125864(9) 0.14116(3) 0.003035(10) 0.03079(10) Uani 1 1 d . . .
Cu Cu 0.05670(3) 0.77015(10) 0.29179(3) 0.0340(2) Uani 1 1 d . . .
C1 C 0.1568(3) -0.0755(8) -0.0020(3) 0.0332(13) Uani 1 1 d U . .
C2 C 0.1532(3) -0.1544(7) -0.0528(3) 0.0360(14) Uani 1 1 d U . .
C3 C 0.1712(3) -0.3033(8) -0.0555(3) 0.0404(15) Uani 1 1 d U . .
C4 C 0.1952(3) -0.3810(8) -0.0063(3) 0.0391(15) Uani 1 1 d U . .
C5 C 0.1997(3) -0.3069(8) 0.0463(3) 0.0378(14) Uani 1 1 d U . .
C6 C 0.1812(3) -0.1585(7) 0.0464(3) 0.0375(15) Uani 1 1 d U . .
F1 F 0.12992(17) -0.0872(5) -0.10354(18) 0.0509(10) Uani 1 1 d U . .
F2 F 0.16764(19) -0.3742(5) -0.1068(2) 0.0572(12) Uani 1 1 d U . .
F3 F 0.21382(15) -0.5248(4) -0.0084(2) 0.0517(11) Uani 1 1 d U . .
F4 F 0.22316(19) -0.3826(5) 0.0944(2) 0.0539(12) Uani 1 1 d U . .
F5 F 0.18807(18) -0.0928(5) 0.09907(18) 0.0507(10) Uani 1 1 d U . .
C7 C 0.0522(3) 0.6572(6) 0.0145(3) 0.0297(13) Uani 1 1 d U . .
C8 C 0.0491(2) 0.5881(8) -0.0367(3) 0.0301(13) Uani 1 1 d U . .
C9 C 0.0693(3) 0.4416(7) -0.0383(3) 0.0309(13) Uani 1 1 d U . .
C10 C 0.0942(3) 0.3564(7) 0.0087(3) 0.0309(13) Uani 1 1 d U . .
C11 C 0.0971(3) 0.4338(8) 0.0597(3) 0.0329(14) Uani 1 1 d U . .
C12 C 0.0768(3) 0.5790(8) 0.0637(3) 0.0346(14) Uani 1 1 d U . .
F6 F 0.06385(19) 0.3794(4) -0.09222(17) 0.0478(11) Uani 1 1 d U . .
F7 F 0.02631(18) 0.6641(4) -0.08602(17) 0.0455(10) Uani 1 1 d U . .
F8 F 0.03259(15) 0.8009(4) 0.01708(16) 0.0383(9) Uani 1 1 d U . .
F9 F 0.0804(2) 0.6468(5) 0.11531(19) 0.0542(12) Uani 1 1 d U . .
F10 F 0.12127(19) 0.3643(4) 0.11025(18) 0.0509(11) Uani 1 1 d U . .
N1 N -0.0028(2) 0.8810(6) 0.3230(2) 0.0293(11) Uani 1 1 d U . .
N2 N -0.0523(2) 0.8838(6) 0.2849(2) 0.0310(12) Uani 1 1 d U . .
C13 C 0.0023(3) 0.9508(7) 0.3733(3) 0.0340(14) Uani 1 1 d U . .
H13 H 0.0364 0.947 0.3994 0.041 Uiso 1 1 calc R . .
C14 C -0.0412(3) 1.0297(7) 0.3886(3) 0.0351(14) Uani 1 1 d U . .
H14 H -0.0366 1.0769 0.4243 0.042 Uiso 1 1 calc R . .
C15 C -0.0900(3) 1.0354(8) 0.3503(3) 0.0386(15) Uani 1 1 d U . .
H15 H -0.12 1.0888 0.358 0.046 Uiso 1 1 calc R . .
C16 C -0.0938(3) 0.9582(8) 0.2986(3) 0.0349(15) Uani 1 1 d U . .
H16 H -0.1277 0.9591 0.2722 0.042 Uiso 1 1 calc R . .
N3 N 0.0243(2) 0.5566(7) 0.2697(2) 0.0369(13) Uani 1 1 d U . .
C17 C 0.0477(3) 0.4258(9) 0.2893(3) 0.0518(19) Uani 1 1 d U . .
H17 H 0.0813 0.4292 0.3162 0.062 Uiso 1 1 calc R . .
C18 C 0.0241(4) 0.2766(9) 0.2712(4) 0.064(2) Uani 1 1 d U . .
H18 H 0.0406 0.1858 0.2872 0.076 Uiso 1 1 calc R . .
N4 N 0.1339(2) 0.7627(6) 0.3337(2) 0.0343(12) Uani 1 1 d U . .
C19 C 0.1775(3) 0.7598(7) 0.3608(3) 0.0362(15) Uani 1 1 d U . .
C20 C 0.2340(3) 0.7563(9) 0.3960(3) 0.053(2) Uani 1 1 d U . .
H20A H 0.2341 0.7928 0.4339 0.08 Uiso 1 1 calc R . .
H20B H 0.2573 0.821 0.3791 0.08 Uiso 1 1 calc R . .
H20C H 0.2478 0.6527 0.3982 0.08 Uiso 1 1 calc R . .
N5 N 0.2770(6) 0.622(2) 0.2665(6) 0.078(4) Uani 0.5 1 d PU . .
C21 C 0.2376(7) 0.582(3) 0.2513(8) 0.078(4) Uani 0.5 1 d PU . .
C22 C 0.1839(6) 0.545(3) 0.2253(7) 0.078(4) Uani 0.5 1 d PU . .
H22A H 0.1789 0.5528 0.1845 0.117 Uiso 0.5 1 calc PR . .
H22B H 0.1593 0.6158 0.2379 0.117 Uiso 0.5 1 calc PR . .
H22C H 0.176 0.4424 0.2355 0.117 Uiso 0.5 1 calc PR . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Au C10 2.046(6) . ?
Au C1 2.048(6) . ?
Cu N4 1.950(5) . ?
Cu N1 2.041(5) . ?
Cu N3 2.044(6) . ?
Cu N2 2.065(5) 2 ?
Cu Cu 3.0574(14) 2 ?
C1 C2 1.382(10) . ?
C1 C6 1.384(10) . ?
C2 F1 1.353(8) . ?
C2 C3 1.376(9) . ?
C3 F2 1.358(8) . ?
C3 C4 1.370(10) . ?
C4 F3 1.337(7) . ?
C4 C5 1.396(11) . ?
C5 F4 1.340(8) . ?
C5 C6 1.370(9) . ?
C6 F5 1.358(8) . ?
C7 F8 1.347(7) . ?
C7 C8 1.351(9) . ?
C7 C12 1.377(9) . ?
C8 F7 1.359(7) . ?
C8 C9 1.373(9) . ?
C9 C10 1.372(9) . ?
C9 F6 1.377(7) . ?
C10 C11 1.380(9) . ?
C11 F10 1.364(7) . ?
C11 C12 1.370(9) . ?
C12 F9 1.355(8) . ?
N1 C13 1.328(8) . ?
N1 N2 1.354(7) . ?
N2 C16 1.318(8) . ?
N2 Cu 2.065(5) 2 ?
C13 C14 1.398(9) . ?
C13 H13 0.93 . ?
C14 C15 1.342(9) . ?
C14 H14 0.93 . ?
C15 C16 1.393(9) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
N3 C17 1.314(9) . ?
N3 N3 1.350(10) 2 ?
C17 C18 1.448(12) . ?
C17 H17 0.93 . ?
C18 C18 1.382(17) 2 ?
C18 H18 0.93 . ?
N4 C19 1.128(8) . ?
C19 C20 1.461(9) . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
N5 C21 1.02(2) . ?
C21 C22 1.37(2) . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?

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
C10 Au C1 179.2(2) . . ?
N4 Cu N1 122.3(2) . . ?
N4 Cu N3 112.6(2) . . ?
N1 Cu N3 104.4(2) . . ?
N4 Cu N2 108.7(2) . 2 ?
N1 Cu N2 101.7(2) . 2 ?
N3 Cu N2 105.5(2) . 2 ?
N4 Cu Cu 170.28(16) . 2 ?
N1 Cu Cu 66.83(14) . 2 ?
N3 Cu Cu 65.29(15) . 2 ?
N2 Cu Cu 64.13(14) 2 2 ?
C2 C1 C6 114.1(6) . . ?
C2 C1 Au 124.0(5) . . ?
C6 C1 Au 121.9(5) . . ?
F1 C2 C3 116.2(6) . . ?
F1 C2 C1 120.3(6) . . ?
C3 C2 C1 123.5(7) . . ?
F2 C3 C4 118.6(6) . . ?
F2 C3 C2 120.9(7) . . ?
C4 C3 C2 120.4(7) . . ?
F3 C4 C3 121.0(7) . . ?
F3 C4 C5 120.5(7) . . ?
C3 C4 C5 118.5(6) . . ?
F4 C5 C6 122.7(7) . . ?
F4 C5 C4 118.6(6) . . ?
C6 C5 C4 118.7(7) . . ?
F5 C6 C5 115.3(6) . . ?
F5 C6 C1 119.9(6) . . ?
C5 C6 C1 124.8(7) . . ?
F8 C7 C8 120.5(6) . . ?
F8 C7 C12 120.9(6) . . ?
C8 C7 C12 118.6(6) . . ?
C7 C8 F7 119.9(6) . . ?
C7 C8 C9 119.5(6) . . ?
F7 C8 C9 120.6(6) . . ?
C10 C9 C8 125.2(6) . . ?
C10 C9 F6 119.2(5) . . ?
C8 C9 F6 115.6(5) . . ?
C9 C10 C11 112.7(6) . . ?
C9 C10 Au 123.1(5) . . ?
C11 C10 Au 124.1(5) . . ?
F10 C11 C12 116.1(6) . . ?
F10 C11 C10 119.5(6) . . ?
C12 C11 C10 124.4(6) . . ?
F9 C12 C11 121.1(6) . . ?
F9 C12 C7 119.3(6) . . ?
C11 C12 C7 119.6(6) . . ?
C13 N1 N2 119.3(5) . . ?
C13 N1 Cu 128.3(4) . . ?
N2 N1 Cu 112.4(4) . . ?
C16 N2 N1 118.6(5) . . ?
C16 N2 Cu 124.8(4) . 2 ?
N1 N2 Cu 116.6(4) . 2 ?
N1 C13 C14 122.8(6) . . ?
N1 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C15 C14 C13 117.9(6) . . ?
C15 C14 H14 121 . . ?
C13 C14 H14 121 . . ?
C14 C15 C16 117.3(6) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
N2 C16 C15 124.1(6) . . ?
N2 C16 H16 118 . . ?
C15 C16 H16 118 . . ?
C17 N3 N3 120.0(4) . 2 ?
C17 N3 Cu 125.3(5) . . ?
N3 N3 Cu 114.60(15) 2 . ?
N3 C17 C18 123.6(7) . . ?
N3 C17 H17 118.2 . . ?
C18 C17 H17 118.2 . . ?
C18 C18 C17 116.3(4) 2 . ?
C18 C18 H18 121.9 2 . ?
C17 C18 H18 121.9 . . ?
C19 N4 Cu 175.8(6) . . ?
N4 C19 C20 179.9(10) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 172(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 . . ?


####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1553539'
_audit_update_record             
;
2017-06-01 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;

_audit_creation_date             2017-05-17T11:31:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H14 Au2 Cl20 Cu2 N6, 2 C2 H3 N'
_chemical_formula_sum            'C40 H20 Au2 Cl20 Cu2 N8'
_chemical_formula_weight         1842.65
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7974(6)
_cell_length_b                   10.5787(8)
_cell_length_c                   14.3373(12)
_cell_angle_alpha                79.561(4)
_cell_angle_beta                 80.649(5)
_cell_angle_gamma                65.175(5)
_cell_volume                     1320.11(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    5425
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.39
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    2.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_special_details           
;
 'multi-scan based on symmetry-related measurements'
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_absorpt_correction_T_min  0.4326
_exptl_absorpt_correction_T_max  0.4575

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.107189
_diffrn_orient_matrix_ub_12      -0.023679
_diffrn_orient_matrix_ub_13      0.009845
_diffrn_orient_matrix_ub_21      -0.026281
_diffrn_orient_matrix_ub_22      -0.008886
_diffrn_orient_matrix_ub_23      0.070569
_diffrn_orient_matrix_ub_31      0.024223
_diffrn_orient_matrix_ub_32      -0.101902
_diffrn_orient_matrix_ub_33      0.000821
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_number            20537
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         0.21
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             5943
_reflns_number_gt                5227
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²+1.7338P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5943
_refine_ls_number_parameters     327
_refine_ls_number_restraints     61
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.198
_refine_diff_density_min         -1.842
_refine_diff_density_rms         0.212

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Au Au 0.00638(2) 0.32535(2) 0.49358(2) 0.01292(8) Uani 1 1 d . . . . .
Cu Cu -0.05581(7) 0.12746(7) 0.41539(5) 0.01799(15) Uani 1 1 d . . . . .
C1 C 0.1125(6) 0.3509(5) 0.3604(4) 0.0124(10) Uani 1 1 d . U . . .
C2 C 0.2682(6) 0.2743(5) 0.3411(4) 0.0154(10) Uani 1 1 d . U . . .
C3 C 0.3469(5) 0.2864(5) 0.2529(4) 0.0158(10) Uani 1 1 d . U . . .
C4 C 0.2698(6) 0.3803(6) 0.1788(4) 0.0176(11) Uani 1 1 d . U . . .
C5 C 0.1160(6) 0.4582(5) 0.1952(4) 0.0144(10) Uani 1 1 d . U . . .
C6 C 0.0414(5) 0.4427(5) 0.2840(4) 0.0137(10) Uani 1 1 d . U . . .
Cl1 Cl 0.36899(14) 0.15922(13) 0.43309(10) 0.0181(3) Uani 1 1 d . . . . .
Cl2 Cl 0.53735(14) 0.18502(14) 0.23302(11) 0.0250(3) Uani 1 1 d . . . . .
Cl3 Cl 0.36504(15) 0.39917(14) 0.06829(10) 0.0219(3) Uani 1 1 d . . . . .
Cl4 Cl 0.01887(15) 0.57311(14) 0.10212(9) 0.0195(3) Uani 1 1 d . . . . .
Cl5 Cl -0.15220(14) 0.54375(13) 0.30135(10) 0.0180(3) Uani 1 1 d . . . . .
C11 C -0.0920(6) 0.2966(5) 0.6289(4) 0.0122(10) Uani 1 1 d . U . . .
C12 C -0.2450(5) 0.3683(5) 0.6550(4) 0.0138(10) Uani 1 1 d . U . . .
C13 C -0.3141(6) 0.3488(5) 0.7457(4) 0.0165(11) Uani 1 1 d . U . . .
C14 C -0.2290(6) 0.2538(6) 0.8154(4) 0.0165(10) Uani 1 1 d . U . . .
C15 C -0.0746(6) 0.1794(5) 0.7931(4) 0.0145(10) Uani 1 1 d . U . . .
C16 C -0.0100(6) 0.2015(5) 0.7012(4) 0.0153(10) Uani 1 1 d . U . . .
Cl6 Cl -0.35689(14) 0.48860(13) 0.56910(10) 0.0200(3) Uani 1 1 d . . . . .
Cl7 Cl -0.50697(14) 0.43769(15) 0.77186(11) 0.0241(3) Uani 1 1 d . . . . .
Cl8 Cl -0.31244(16) 0.22656(15) 0.92894(10) 0.0230(3) Uani 1 1 d . . . . .
Cl9 Cl 0.03235(15) 0.06253(14) 0.88109(10) 0.0203(3) Uani 1 1 d . . . . .
Cl10 Cl 0.18209(14) 0.10415(13) 0.67575(10) 0.0184(3) Uani 1 1 d . . . . .
N21 N 0.1558(5) -0.0192(4) 0.4013(3) 0.0161(9) Uani 1 1 d . U . . .
N22 N 0.2083(5) -0.1099(4) 0.4801(3) 0.0146(9) Uani 1 1 d . U . . .
C23 C 0.3528(6) -0.1930(5) 0.4782(4) 0.0174(11) Uani 1 1 d . U . . .
H23 H 0.3881 -0.2525 0.5333 0.021 Uiso 1 1 calc R U . . .
C24 C 0.4559(6) -0.1968(6) 0.3985(4) 0.0202(11) Uani 1 1 d . U . . .
H24 H 0.5577 -0.2559 0.3998 0.024 Uiso 1 1 calc R U . . .
C25 C 0.4007(6) -0.1099(6) 0.3185(4) 0.0221(12) Uani 1 1 d . U . . .
H25 H 0.463 -0.1104 0.2621 0.027 Uiso 1 1 calc R U . . .
C26 C 0.2497(6) -0.0211(6) 0.3236(4) 0.0189(11) Uani 1 1 d . U . . .
H26 H 0.212 0.0405 0.2697 0.023 Uiso 1 1 calc R U . . .
N1 N -0.1178(5) 0.2140(5) 0.2888(3) 0.0198(10) Uani 1 1 d . U . . .
C31 C -0.1423(6) 0.2583(5) 0.2134(4) 0.0176(11) Uani 1 1 d . U . . .
C32 C -0.1746(7) 0.3174(6) 0.1154(4) 0.0221(12) Uani 1 1 d . U . . .
H32A H -0.2773 0.3359 0.1082 0.033 Uiso 1 1 calc R U . . .
H32B H -0.1076 0.2518 0.073 0.033 Uiso 1 1 calc R U . . .
H32C H -0.16 0.4034 0.1003 0.033 Uiso 1 1 calc R U . . .
N2 N 0.2100(7) 0.1413(6) 0.0912(4) 0.0368(13) Uani 1 1 d . U . . .
C33 C 0.2693(6) 0.1403(6) 0.0169(5) 0.0257(13) Uani 1 1 d . U . . .
C34 C 0.3463(7) 0.1368(7) -0.0790(5) 0.0329(14) Uani 1 1 d . U . . .
H34A H 0.396 0.0414 -0.0926 0.049 Uiso 1 1 calc R U . . .
H34B H 0.4198 0.1761 -0.0836 0.049 Uiso 1 1 calc R U . . .
H34C H 0.2739 0.1906 -0.1241 0.049 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Au C1 2.051(5) . ?
Au C11 2.052(5) . ?
Au Cu 2.8555(7) . ?
Cu N1 1.947(5) . ?
Cu N22 1.979(4) 2_556 ?
Cu N21 2.006(4) . ?
C1 C6 1.386(7) . ?
C1 C2 1.402(7) . ?
C2 C3 1.384(7) . ?
C2 Cl1 1.741(5) . ?
C3 C4 1.390(8) . ?
C3 Cl2 1.724(5) . ?
C4 C5 1.384(7) . ?
C4 Cl3 1.727(5) . ?
C5 C6 1.381(7) . ?
C5 Cl4 1.737(5) . ?
C6 Cl5 1.744(5) . ?
C11 C12 1.389(7) . ?
C11 C16 1.395(7) . ?
C12 C13 1.388(8) . ?
C12 Cl6 1.743(5) . ?
C13 C14 1.381(8) . ?
C13 Cl7 1.732(5) . ?
C14 C15 1.394(7) . ?
C14 Cl8 1.731(5) . ?
C15 C16 1.390(7) . ?
C15 Cl9 1.731(5) . ?
C16 Cl10 1.738(5) . ?
N21 C26 1.322(7) . ?
N21 N22 1.357(6) . ?
N22 C23 1.315(7) . ?
N22 Cu 1.979(4) 2_556 ?
C23 C24 1.391(8) . ?
C23 H23 0.93 . ?
C24 C25 1.362(8) . ?
C24 H24 0.93 . ?
C25 C26 1.378(8) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
N1 C31 1.119(7) . ?
C31 C32 1.459(8) . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
N2 C33 1.127(8) . ?
C33 C34 1.457(9) . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?

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 Au C11 177.83(18) . . ?
C1 Au Cu 83.86(12) . . ?
C11 Au Cu 97.02(13) . . ?
N1 Cu N22 119.69(18) . 2_556 ?
N1 Cu N21 108.44(19) . . ?
N22 Cu N21 122.98(17) 2_556 . ?
N1 Cu Au 106.52(14) . . ?
N22 Cu Au 95.80(12) 2_556 . ?
N21 Cu Au 98.23(12) . . ?
C6 C1 C2 114.8(5) . . ?
C6 C1 Au 124.6(4) . . ?
C2 C1 Au 120.6(4) . . ?
C3 C2 C1 123.6(5) . . ?
C3 C2 Cl1 118.0(4) . . ?
C1 C2 Cl1 118.4(4) . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 Cl2 121.2(4) . . ?
C4 C3 Cl2 119.7(4) . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 Cl3 120.7(4) . . ?
C3 C4 Cl3 120.3(4) . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 Cl4 120.8(4) . . ?
C4 C5 Cl4 119.0(4) . . ?
C5 C6 C1 123.3(5) . . ?
C5 C6 Cl5 118.5(4) . . ?
C1 C6 Cl5 118.2(4) . . ?
C12 C11 C16 115.0(5) . . ?
C12 C11 Au 122.7(4) . . ?
C16 C11 Au 122.2(4) . . ?
C13 C12 C11 123.6(5) . . ?
C13 C12 Cl6 118.1(4) . . ?
C11 C12 Cl6 118.3(4) . . ?
C14 C13 C12 119.6(5) . . ?
C14 C13 Cl7 119.4(4) . . ?
C12 C13 Cl7 121.0(4) . . ?
C13 C14 C15 119.1(5) . . ?
C13 C14 Cl8 120.6(4) . . ?
C15 C14 Cl8 120.3(4) . . ?
C16 C15 C14 119.4(5) . . ?
C16 C15 Cl9 121.6(4) . . ?
C14 C15 Cl9 119.0(4) . . ?
C15 C16 C11 123.2(5) . . ?
C15 C16 Cl10 117.9(4) . . ?
C11 C16 Cl10 118.9(4) . . ?
C26 N21 N22 119.2(4) . . ?
C26 N21 Cu 123.3(4) . . ?
N22 N21 Cu 117.1(3) . . ?
C23 N22 N21 119.0(4) . . ?
C23 N22 Cu 123.5(4) . 2_556 ?
N21 N22 Cu 116.9(3) . 2_556 ?
N22 C23 C24 123.6(5) . . ?
N22 C23 H23 118.2 . . ?
C24 C23 H23 118.2 . . ?
C25 C24 C23 116.9(5) . . ?
C25 C24 H24 121.6 . . ?
C23 C24 H24 121.6 . . ?
C24 C25 C26 118.0(5) . . ?
C24 C25 H25 121 . . ?
C26 C25 H25 121 . . ?
N21 C26 C25 123.2(5) . . ?
N21 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C31 N1 Cu 174.7(5) . . ?
N1 C31 C32 179.4(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C34 179.1(7) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?


# END of CIF
####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1553542'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;

_audit_creation_date             2017-07-07T09:44:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C40 H16 Au2 Cu2 F20 N8, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C40.50 H17 Au2 Cl Cu2 F20 N8'
_chemical_formula_weight         1552.08
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   10.7353(3)
_cell_length_b                   16.2907(5)
_cell_length_c                   13.7091(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.421(2)
_cell_angle_gamma                90
_cell_volume                     2386.80(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5388
_cell_measurement_theta_min      2.822
_cell_measurement_theta_max      27.495
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.125
_exptl_crystal_density_diffrn    2.16
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1458

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_T_max  0.361

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      -0.055064
_diffrn_orient_matrix_ub_12      -0.022821
_diffrn_orient_matrix_ub_13      0.048298
_diffrn_orient_matrix_ub_21      0.072804
_diffrn_orient_matrix_ub_22      -0.030799
_diffrn_orient_matrix_ub_23      0.032955
_diffrn_orient_matrix_ub_31      0.02056
_diffrn_orient_matrix_ub_32      0.047945
_diffrn_orient_matrix_ub_33      0.044159
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_number            37418
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.822
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             5451
_reflns_number_gt                4066
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²+6.1082P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5451
_refine_ls_number_parameters     352
_refine_ls_number_restraints     21
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.06
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.106
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.832
_refine_diff_density_min         -2.309
_refine_diff_density_rms         0.178

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Au Au 0.84006(2) 0.49788(2) 0.52298(2) 0.03469(10) Uani 1 1 d . . . . .
Cu Cu 0.60929(7) 0.52143(5) 0.58710(5) 0.03218(18) Uani 1 1 d . . . . .
C1 C 0.9313(5) 0.5259(4) 0.6570(5) 0.0348(13) Uani 1 1 d . . . . .
C2 C 0.9802(6) 0.6014(4) 0.6793(5) 0.0376(14) Uani 1 1 d . . . . .
C3 C 1.0457(5) 0.6218(4) 0.7686(5) 0.0399(14) Uani 1 1 d . . . . .
C4 C 1.0620(6) 0.5628(5) 0.8384(5) 0.0412(15) Uani 1 1 d . . . . .
C5 C 1.0136(7) 0.4856(4) 0.8219(5) 0.0430(16) Uani 1 1 d . . . . .
C6 C 0.9506(6) 0.4688(4) 0.7318(5) 0.0387(14) Uani 1 1 d . . . . .
F1 F 0.9678(4) 0.6624(2) 0.6116(3) 0.0542(10) Uani 1 1 d . . . . .
F2 F 1.0957(4) 0.6967(2) 0.7853(3) 0.0529(10) Uani 1 1 d . . . . .
F3 F 1.1277(4) 0.5809(3) 0.9256(3) 0.0568(11) Uani 1 1 d . . . . .
F4 F 1.0293(5) 0.4285(3) 0.8923(3) 0.0673(13) Uani 1 1 d . . . . .
F5 F 0.9055(4) 0.3907(2) 0.7185(3) 0.0526(10) Uani 1 1 d . . . . .
C7 C 0.7468(6) 0.4718(4) 0.3890(5) 0.0390(14) Uani 1 1 d . . . . .
C8 C 0.7047(6) 0.3941(4) 0.3598(5) 0.0385(14) Uani 1 1 d . . . . .
C9 C 0.6517(6) 0.3759(5) 0.2682(5) 0.0468(16) Uani 1 1 d . . . . .
C10 C 0.6326(6) 0.4365(6) 0.2002(5) 0.053(2) Uani 1 1 d . . . . .
C11 C 0.6699(8) 0.5151(5) 0.2247(5) 0.052(2) Uani 1 1 d . . . . .
C12 C 0.7233(6) 0.5298(5) 0.3170(5) 0.0417(15) Uani 1 1 d . . . . .
F6 F 0.7221(4) 0.3298(2) 0.4244(3) 0.0529(10) Uani 1 1 d . . . . .
F7 F 0.6181(4) 0.2975(3) 0.2430(3) 0.0694(13) Uani 1 1 d . . . . .
F8 F 0.5816(4) 0.4192(4) 0.1074(3) 0.0768(15) Uani 1 1 d . . . . .
F9 F 0.6525(5) 0.5752(4) 0.1563(3) 0.0806(16) Uani 1 1 d . . . . .
F10 F 0.7603(4) 0.6097(3) 0.3361(3) 0.0619(12) Uani 1 1 d . . . . .
N1 N 0.6537(4) 0.5484(3) 0.7307(3) 0.0339(11) Uani 1 1 d . . . . .
N2 N 0.6523(6) 0.4848(3) 0.7929(4) 0.0416(13) Uani 1 1 d . . . . .
C13 C 0.6908(6) 0.6211(4) 0.7635(4) 0.0397(14) Uani 1 1 d . . . . .
H13 H 0.6898 0.6646 0.7194 0.048 Uiso 1 1 calc R U . . .
C14 C 0.7317(6) 0.6358(4) 0.8614(5) 0.0458(16) Uani 1 1 d . . . . .
H14 H 0.7585 0.6877 0.8824 0.055 Uiso 1 1 calc R U . . .
C15 C 0.7312(6) 0.5730(5) 0.9246(5) 0.0513(18) Uani 1 1 d . . . . .
H15 H 0.758 0.5794 0.9907 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6881(8) 0.4968(4) 0.8859(5) 0.0513(19) Uani 1 1 d . . . . .
H16 H 0.685 0.4527 0.9286 0.062 Uiso 1 1 calc R U . . .
N3 N 0.5522(5) 0.6111(3) 0.4944(3) 0.0305(10) Uani 1 1 d . . . . .
N4 N 0.5459(4) 0.4052(3) 0.5726(3) 0.0305(10) Uani 1 1 d . . . . .
C17 C 0.6011(6) 0.6854(4) 0.4975(4) 0.0400(14) Uani 1 1 d . . . . .
H17 H 0.6703 0.6952 0.5421 0.048 Uiso 1 1 calc R U . . .
C18 C 0.5555(6) 0.7498(4) 0.4381(4) 0.0434(15) Uani 1 1 d . . . . .
H18 H 0.5925 0.8014 0.4427 0.052 Uiso 1 1 calc R U . . .
C19 C 0.4545(6) 0.7346(4) 0.3730(5) 0.0459(16) Uani 1 1 d . . . . .
H19 H 0.4187 0.7755 0.3321 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5924(6) 0.3449(4) 0.6296(5) 0.0425(15) Uani 1 1 d . . . . .
H20 H 0.6608 0.3565 0.6743 0.051 Uiso 1 1 calc R U . . .
C21 C 0.572(2) 0.2728(14) 0.8872(16) 0.063(10) Uani 0.25 1 d D U P . .
H21A H 0.5584 0.3274 0.8602 0.076 Uiso 0.25 1 calc R U P . .
H21B H 0.5399 0.2345 0.8366 0.076 Uiso 0.25 1 calc R U P . .
Cl1 Cl 0.4820(10) 0.2639(6) 0.9785(8) 0.088(3) Uani 0.25 1 d D U P . .
Cl2 Cl 0.7256(16) 0.2586(6) 0.9046(13) 0.195(9) Uani 0.25 1 d D U P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Au C1 2.050(6) . ?
Au C7 2.052(7) . ?
Au Cu 2.7329(8) . ?
Cu N3 1.995(5) . ?
Cu N4 2.015(5) . ?
Cu N1 2.029(5) . ?
C1 C2 1.361(9) . ?
C1 C6 1.386(10) . ?
C2 F1 1.358(7) . ?
C2 C3 1.393(9) . ?
C3 F2 1.344(7) . ?
C3 C4 1.355(9) . ?
C4 F3 1.362(7) . ?
C4 C5 1.373(10) . ?
C5 F4 1.339(8) . ?
C5 C6 1.379(10) . ?
C6 F5 1.367(8) . ?
C7 C12 1.372(10) . ?
C7 C8 1.390(10) . ?
C8 C9 1.362(9) . ?
C8 F6 1.372(7) . ?
C9 C10 1.360(11) . ?
C9 F7 1.362(8) . ?
C10 F8 1.365(8) . ?
C10 C11 1.374(12) . ?
C11 F9 1.356(8) . ?
C11 C12 1.360(10) . ?
C12 F10 1.379(8) . ?
N1 C13 1.316(8) . ?
N1 N2 1.343(7) . ?
N2 C16 1.310(9) . ?
C13 C14 1.394(8) . ?
C13 H13 0.93 . ?
C14 C15 1.340(10) . ?
C14 H14 0.93 . ?
C15 C16 1.411(10) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
N3 C17 1.317(7) . ?
N3 N4 1.357(6) 3_666 ?
N4 C20 1.324(7) . ?
N4 N3 1.357(6) 3_666 ?
C17 C18 1.389(9) . ?
C17 H17 0.93 . ?
C18 C19 1.360(9) . ?
C18 H18 0.93 . ?
C19 C20 1.389(9) 3_666 ?
C19 H19 0.93 . ?
C20 C19 1.389(9) 3_666 ?
C20 H20 0.93 . ?
C21 Cl1 1.657(16) . ?
C21 Cl2 1.662(18) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?

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 Au C7 178.9(2) . . ?
C1 Au Cu 92.95(16) . . ?
C7 Au Cu 86.37(17) . . ?
N3 Cu N4 123.01(18) . . ?
N3 Cu N1 119.3(2) . . ?
N4 Cu N1 110.2(2) . . ?
N3 Cu Au 97.56(14) . . ?
N4 Cu Au 98.29(14) . . ?
N1 Cu Au 101.85(13) . . ?
C2 C1 C6 114.4(6) . . ?
C2 C1 Au 123.0(5) . . ?
C6 C1 Au 122.6(5) . . ?
F1 C2 C1 119.8(6) . . ?
F1 C2 C3 115.8(6) . . ?
C1 C2 C3 124.4(6) . . ?
F2 C3 C4 120.0(6) . . ?
F2 C3 C2 121.8(6) . . ?
C4 C3 C2 118.2(6) . . ?
C3 C4 F3 119.3(6) . . ?
C3 C4 C5 120.8(6) . . ?
F3 C4 C5 119.9(6) . . ?
F4 C5 C4 119.9(6) . . ?
F4 C5 C6 121.8(7) . . ?
C4 C5 C6 118.4(6) . . ?
F5 C6 C5 116.2(6) . . ?
F5 C6 C1 120.1(6) . . ?
C5 C6 C1 123.8(7) . . ?
C12 C7 C8 112.8(6) . . ?
C12 C7 Au 122.9(6) . . ?
C8 C7 Au 124.3(5) . . ?
C9 C8 F6 116.6(6) . . ?
C9 C8 C7 124.0(6) . . ?
F6 C8 C7 119.2(6) . . ?
C10 C9 F7 119.2(7) . . ?
C10 C9 C8 119.8(7) . . ?
F7 C9 C8 121.0(7) . . ?
C9 C10 F8 120.6(8) . . ?
C9 C10 C11 119.1(7) . . ?
F8 C10 C11 120.2(7) . . ?
F9 C11 C12 122.3(8) . . ?
F9 C11 C10 119.0(7) . . ?
C12 C11 C10 118.6(7) . . ?
C11 C12 C7 125.5(7) . . ?
C11 C12 F10 115.6(6) . . ?
C7 C12 F10 118.9(6) . . ?
C13 N1 N2 119.9(5) . . ?
C13 N1 Cu 124.2(4) . . ?
N2 N1 Cu 115.7(4) . . ?
C16 N2 N1 118.9(6) . . ?
N1 C13 C14 122.8(6) . . ?
N1 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C15 C14 C13 118.1(7) . . ?
C15 C14 H14 121 . . ?
C13 C14 H14 121 . . ?
C14 C15 C16 116.7(6) . . ?
C14 C15 H15 121.6 . . ?
C16 C15 H15 121.6 . . ?
N2 C16 C15 123.6(6) . . ?
N2 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C17 N3 N4 118.9(5) . 3_666 ?
C17 N3 Cu 123.7(4) . . ?
N4 N3 Cu 117.4(3) 3_666 . ?
C20 N4 N3 118.6(5) . 3_666 ?
C20 N4 Cu 122.3(4) . . ?
N3 N4 Cu 119.0(3) 3_666 . ?
N3 C17 C18 123.9(6) . . ?
N3 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C19 C18 C17 117.5(6) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
C18 C19 C20 116.8(6) . 3_666 ?
C18 C19 H19 121.6 . . ?
C20 C19 H19 121.6 3_666 . ?
N4 C20 C19 124.2(6) . 3_666 ?
N4 C20 H20 117.9 . . ?
C19 C20 H20 117.9 3_666 . ?
Cl1 C21 Cl2 121.3(16) . . ?
Cl1 C21 H21A 107 . . ?
Cl2 C21 H21A 107 . . ?
Cl1 C21 H21B 107 . . ?
Cl2 C21 H21B 107 . . ?
H21A C21 H21B 106.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C20 H20 N2 0.93 2.66 3.217(9) 119.5 .
C19 H19 F10 0.93 2.53 3.292(8) 139.2 4_575
C18 H18 F6 0.93 2.61 3.178(8) 120.1 2_656
C18 H18 F5 0.93 2.65 3.198(7) 118.5 2_656
C17 H17 F6 0.93 2.5 3.147(7) 126.7 2_656
C15 H15 F9 0.93 2.63 3.364(8) 136 1_556


