# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_omer52
_database_code_depnum_ccdc_archive 'CCDC 1040941'
_audit_update_record             
;
2015-07-15 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H28 Au2 Cu N8 O3'
_chemical_formula_weight         801.91

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.6556(9)
_cell_length_b                   14.2528(15)
_cell_length_c                   13.4694(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.262(7)
_cell_angle_gamma                90
_cell_volume                     2214.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12422
_cell_measurement_theta_min      2.09
_cell_measurement_theta_max      28.13

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.405
_exptl_crystal_F_000             1492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    14.198
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.0174
_exptl_absorpt_correction_T_max  0.0549
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 -23 -30 0.1920
-1 16 29 0.1624
9 -2 1 0.3040
-5 15 -16 0.2890
29 4 25 0.2974
0 -5 6 0.0764
-27 -7 -6 0.2570
-13 16 1 0.3060
-9 -29 -4 0.1758
-29 -14 -2 0.2310
8 -18 3 0.2371
2 23 5 0.3220
-13 28 -29 0.2960
1 -5 21 0.1111
3 4 -5 0.4460
-22 12 21 0.2552
3 -2 14 0.1230
-8 27 15 0.2254
-2 -5 4 0.0924
6 -1 -1 0.3550

_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_absorpt_special_details   
;  
Stoe & Cie (2002). X-AREA (Version 1.18) and X-RED32 (Version
1.04). Stoe & Cie, Darmstadt, Germany
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_diffrn_source_current           45
_diffrn_source_power             2.25
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_ambient_temperature      293
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 360 frames, detector distance = 100 mm
;

_diffrn_reflns_number            6138
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_av_R_equivalents  0.1357
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.092
_diffrn_reflns_theta_max         25.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2069
_reflns_number_gt                1807
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0753P)²+0.2365P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2069
_refine_ls_number_parameters     181
_refine_ls_number_restraints     227
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1351
_refine_ls_wR_factor_gt          0.1301
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.0000 0.0000 0.0000 0.0471(2) Uani 1 2 d S U P . .
Au2 Au 0.7500 0.09161(4) 0.0000 0.0595(2) Uani 1 2 d S TU P . .
Cu1 Cu 1.2500 0.2500 0.2500 0.0753(7) Uani 1 2 d S U P A .
N1 N 1.3789(7) 0.2745(7) 0.1642(9) 0.069(2) Uani 1 1 d D U . . .
H1NA H 1.3489 0.2455 0.0997 0.104 Uiso 0.45(2) 1 calc R U P A 1
H1NB H 1.3450 0.2686 0.0936 0.104 Uiso 0.55(2) 1 calc R U P A 2
N2 N 1.3323(8) 0.1304(7) 0.2873(8) 0.066(2) Uani 1 1 d D U . . .
H2NA H 1.3516 0.1267 0.3536 0.079 Uiso 0.45(2) 1 calc R U P A 1
H2NB H 1.2872 0.0817 0.2668 0.079 Uiso 0.45(2) 1 calc R U P A 1
H2NC H 1.3733 0.1352 0.3482 0.079 Uiso 0.55(2) 1 calc R U P A 2
H2ND H 1.2813 0.0840 0.2883 0.079 Uiso 0.55(2) 1 calc R U P A 2
N3 N 1.1385(10) 0.1699(8) 0.0985(10) 0.082(3) Uani 1 1 d . U . . .
N4 N 0.7526(12) 0.0937(11) 0.2338(11) 0.094(4) Uani 1 1 d . U . . .
C5 C 1.0877(9) 0.1108(8) 0.0641(9) 0.060(3) Uani 1 1 d . U . . .
C6 C 0.7535(10) 0.0948(8) 0.1480(11) 0.065(2) Uani 1 1 d . U . . .
O1A O 1.4796(18) 0.3648(15) -0.0131(14) 0.072(6) Uani 0.45(2) 1 d D U P A 1
H1A H 1.5382 0.3638 -0.0402 0.108 Uiso 0.45(2) 1 calc R U P A 1
C2A C 1.508(2) 0.386(3) 0.0833(17) 0.059(6) Uani 0.45(2) 1 d D U P A 1
H2A1 H 1.5351 0.4501 0.0902 0.070 Uiso 0.45(2) 1 calc R U P A 1
H2A2 H 1.5701 0.3450 0.1132 0.070 Uiso 0.45(2) 1 calc R U P A 1
C1A C 1.405(3) 0.3737(15) 0.136(3) 0.073(6) Uani 0.45(2) 1 d D U P A 1
H1A1 H 1.3376 0.3984 0.0933 0.088 Uiso 0.45(2) 1 calc R U P A 1
H1A2 H 1.4163 0.4114 0.1966 0.088 Uiso 0.45(2) 1 calc R U P A 1
C3A C 1.4809(19) 0.2175(18) 0.201(4) 0.071(6) Uani 0.45(2) 1 d D U P A 1
H3A1 H 1.5255 0.2048 0.1465 0.085 Uiso 0.45(2) 1 calc R U P A 1
H3A2 H 1.5302 0.2499 0.2539 0.085 Uiso 0.45(2) 1 calc R U P A 1
C4A C 1.437(3) 0.130(2) 0.238(3) 0.075(7) Uani 0.45(2) 1 d D U P A 1
H4A1 H 1.4990 0.1031 0.2846 0.090 Uiso 0.45(2) 1 calc R U P A 1
H4A2 H 1.4223 0.0875 0.1813 0.090 Uiso 0.45(2) 1 calc R U P A 1
O1B O 1.3767(19) 0.4036(13) 0.0160(15) 0.093(6) Uani 0.55(2) 1 d D U P A 2
H1B H 1.3268 0.3685 0.0322 0.139 Uiso 0.55(2) 1 calc R U P A 2
C2B C 1.473(2) 0.393(4) 0.0794(19) 0.082(7) Uani 0.55(2) 1 d D U P A 2
H2B1 H 1.5160 0.4520 0.0864 0.099 Uiso 0.55(2) 1 calc R U P A 2
H2B2 H 1.5220 0.3459 0.0552 0.099 Uiso 0.55(2) 1 calc R U P A 2
C1B C 1.440(2) 0.3649(16) 0.1766(19) 0.067(5) Uani 0.55(2) 1 d D U P A 2
H1B1 H 1.5090 0.3589 0.2262 0.080 Uiso 0.55(2) 1 calc R U P A 2
H1B2 H 1.3904 0.4122 0.1999 0.080 Uiso 0.55(2) 1 calc R U P A 2
C3B C 1.459(3) 0.197(2) 0.188(3) 0.083(7) Uani 0.55(2) 1 d D U P A 2
H3B1 H 1.4999 0.1865 0.1311 0.099 Uiso 0.55(2) 1 calc R U P A 2
H3B2 H 1.5165 0.2156 0.2442 0.099 Uiso 0.55(2) 1 calc R U P A 2
C4B C 1.410(2) 0.1103(19) 0.213(2) 0.068(5) Uani 0.55(2) 1 d D U P A 2
H4B1 H 1.4702 0.0670 0.2406 0.081 Uiso 0.55(2) 1 calc R U P A 2
H4B2 H 1.3664 0.0822 0.1535 0.081 Uiso 0.55(2) 1 calc R U P A 2
C7 C 0.683(2) 0.419(2) -0.0833(19) 0.077(7) Uani 0.5 1 d . U P . .
H7A H 0.6252 0.4344 -0.0416 0.116 Uiso 0.5 1 calc R U P . .
H7B H 0.6574 0.4398 -0.1506 0.116 Uiso 0.5 1 calc R U P . .
H7C H 0.7546 0.4490 -0.0577 0.116 Uiso 0.5 1 calc R U P . .
O2 O 0.6987(19) 0.3227(15) -0.0831(17) 0.089(5) Uani 0.5 1 d . U P . .
H2 H 0.7330 0.3079 -0.1298 0.133 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C5 2.007(11) 5_755 ?
Au1 C5 2.007(11) . ?
Au1 Au2 3.1930(3) 5_755 ?
Au1 Au2 3.1931(3) . ?
Au2 C6 1.988(15) 2_655 ?
Au2 C6 1.988(15) . ?
Au2 Au1 3.1931(3) 2_655 ?
Cu1 N2 1.985(10) . ?
Cu1 N2 1.985(10) 7_755 ?
Cu1 N1 2.053(9) . ?
Cu1 N1 2.053(9) 7_755 ?
N1 C3B 1.46(3) . ?
N1 C3A 1.465(14) . ?
N1 C1B 1.472(16) . ?
N1 C1A 1.506(18) . ?
N2 C4B 1.470(17) . ?
N2 C4A 1.471(18) . ?
N3 C5 1.094(14) . ?
N4 C6 1.159(19) . ?
O1A C2A 1.327(19) . ?
C2A C1A 1.490(19) . ?
C3A C4A 1.462(19) . ?
O1B C2B 1.319(19) . ?
C2B C1B 1.475(18) . ?
C3B C4B 1.422(18) . ?
C7 O2 1.38(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Au1 C5 180.0 5_755 . ?
C5 Au1 Au2 95.0(3) 5_755 5_755 ?
C5 Au1 Au2 85.0(3) . 5_755 ?
C5 Au1 Au2 85.0(3) 5_755 . ?
C5 Au1 Au2 95.0(3) . . ?
Au2 Au1 Au2 180.0 5_755 . ?
C6 Au2 C6 177.3(7) 2_655 . ?
C6 Au2 Au1 97.0(3) 2_655 2_655 ?
C6 Au2 Au1 84.1(3) . 2_655 ?
C6 Au2 Au1 84.1(3) 2_655 . ?
C6 Au2 Au1 97.0(3) . . ?
Au1 Au2 Au1 131.73(2) 2_655 . ?
N2 Cu1 N2 180.0 . 7_755 ?
N2 Cu1 N1 85.6(4) . . ?
N2 Cu1 N1 94.4(4) 7_755 . ?
N2 Cu1 N1 94.4(4) . 7_755 ?
N2 Cu1 N1 85.6(4) 7_755 7_755 ?
N1 Cu1 N1 180.0 . 7_755 ?
C3B N1 C1B 110.7(17) . . ?
C3A N1 C1A 114.9(18) . . ?
C3B N1 Cu1 104.2(15) . . ?
C3A N1 Cu1 110.0(18) . . ?
C1B N1 Cu1 117.9(11) . . ?
C1A N1 Cu1 119.5(12) . . ?
C4B N2 Cu1 108.4(14) . . ?
C4A N2 Cu1 106.7(15) . . ?
N3 C5 Au1 177.9(11) . . ?
N4 C6 Au2 177.3(13) . . ?
O1A C2A C1A 110(3) . . ?
C2A C1A N1 116(3) . . ?
C4A C3A N1 106(2) . . ?
C3A C4A N2 121(3) . . ?
O1B C2B C1B 107(2) . . ?
N1 C1B C2B 109(3) . . ?
C4B C3B N1 116(2) . . ?
C3B C4B N2 107(2) . . ?


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
N2 H2BD O1A 0.90 2.08 2.97(2) 174.1 8
O1A H1AA O2 0.82 2.12 2.91(3) 162.1 1_655
O1B H1BA N1 0.82 2.24 2.71(2) 116.9 .
O1B H1BA O1B 0.82 2.42 2.92(4) 120.7 2_755
C7 H7A O1A 0.96 2.05 2.78(3) 131.7 1_455
C7 H7B N4 0.96 2.09 2.71(3) 120.5 8_554
O2 H2 N4 0.82 2.35 2.89(2) 124.1 8_554


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C2A C1A N1 80(4) . . . . ?
C3A N1 C1A C2A 39(4) . . . . ?
Cu1 N1 C1A C2A 174(2) . . . . ?
C1A N1 C3A C4A 172(3) . . . . ?
Cu1 N1 C3A C4A 33(4) . . . . ?
N1 C3A C4A N2 -35(5) . . . . ?
Cu1 N2 C4A C3A 18(4) . . . . ?
C3B N1 C1B C2B 93(3) . . . . ?
Cu1 N1 C1B C2B -147(2) . . . . ?
O1B C2B C1B N1 62(4) . . . . ?
C1B N1 C3B C4B 159(3) . . . . ?
Cu1 N1 C3B C4B 31(4) . . . . ?
N1 C3B C4B N2 -48(4) . . . . ?
Cu1 N2 C4B C3B 39(3) . . . . ?

_refine_diff_density_max         1.823
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.235

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_omer51
_database_code_depnum_ccdc_archive 'CCDC 1040942'
_audit_update_record             
;
2015-06-30 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;
_audit_creation_date             2015-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C48 H96 Au8 N32 O8 Zn4), H2 O'
_chemical_formula_sum            'C12 H26 Au2 N8 O3 Zn'
_chemical_formula_weight         789.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y, -z'
3 'x+1/2, y+1/2, z+1/2'
4 '-x+1, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, -y, z'
7 '-x+1/2, -y+1/2, -z+1/2'
8 'x, -y+1/2, z+1/2'

_cell_length_a                   10.8950(6)
_cell_length_b                   12.6494(6)
_cell_length_c                   15.5745(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.857(5)
_cell_angle_gamma                90.00
_cell_volume                     2100.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7323
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.09
_exptl_absorpt_coefficient_mu    15.094
_exptl_absorpt_correction_T_max  0.1059
_exptl_absorpt_correction_T_min  0.0193
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.190
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7555
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.09
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2007
_reflns_number_total             2596
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.394
_refine_diff_density_min         -1.490
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       0.0063(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2596
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      0.947
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0479P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0869
_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 > 2sigma(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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H1W-O1W
 0.82 with sigma of 0.02
 H1W-H1W_$1
 1.3 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), N2(H2C,H2D)
3.c Tetrahedral OH refined with riding coordinates:
 O1(H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C -0.5114(10) 0.3156(10) 0.4343(7) 0.076(3) Uani 1 d . . 1 . . .
H1A H -0.5507 0.2468 0.4346 0.092 Uiso 1 calc . . 1 R . .
H1B H -0.4842 0.3374 0.4950 0.092 Uiso 1 calc . . 1 R . .
C2 C -0.3987(10) 0.3031(9) 0.3961(6) 0.067(3) Uani 1 d . . 1 . . .
H2A H -0.3568 0.3710 0.3989 0.081 Uiso 1 calc . . 1 R . .
H2B H -0.3421 0.2546 0.4330 0.081 Uiso 1 calc . . 1 R . .
C3 C -0.4782(9) 0.1593(7) 0.2936(7) 0.060(2) Uani 1 d . . 1 . . .
H3A H -0.5644 0.1644 0.3007 0.072 Uiso 1 calc . . 1 R . .
H3B H -0.4341 0.1107 0.3375 0.072 Uiso 1 calc . . 1 R . .
C4 C -0.4752(9) 0.1178(8) 0.2026(7) 0.071(3) Uani 1 d . . 1 . . .
H4A H -0.5156 0.0492 0.1939 0.086 Uiso 1 calc . . 1 R . .
H4B H -0.5193 0.1659 0.1583 0.086 Uiso 1 calc . . 1 R . .
C5 C -0.0996(7) 0.1001(5) 0.4141(5) 0.0446(17) Uani 1 d . . 1 . . .
C6 C 0.2019(8) 0.1267(7) 0.3689(6) 0.0545(19) Uani 1 d . . 1 . . .
N1 N -0.4179(6) 0.2651(5) 0.3060(5) 0.0521(16) Uani 1 d . . 1 . . .
H1 H -0.4703 0.3115 0.2719 0.062 Uiso 1 calc . . 1 R . .
N2 N -0.3427(7) 0.1089(5) 0.1955(5) 0.0569(17) Uani 1 d . . 1 . . .
H2C H -0.3370 0.1020 0.1390 0.068 Uiso 1 calc . . 1 R . .
H2D H -0.3072 0.0519 0.2253 0.068 Uiso 1 calc . . 1 R . .
N3 N -0.1563(6) 0.1567(5) 0.3650(5) 0.0520(16) Uani 1 d . . 1 . . .
N4 N 0.1757(8) 0.1266(7) 0.2945(5) 0.074(2) Uani 1 d . . 1 . . .
O1 O -0.6029(8) 0.3871(7) 0.3930(5) 0.089(2) Uani 1 d . . 1 . . .
H1C H -0.6286 0.3690 0.3420 0.134 Uiso 1 calc . . 1 R . .
Zn1 Zn -0.2500 0.2500 0.2500 0.0466(3) Uani 1 d . . 2 S T P
Au1 Au 0.0000 0.0000 0.5000 0.03760(15) Uani 1 d . . 2 S T P
Au2 Au 0.2500 0.12494(4) 0.5000 0.04963(16) Uani 1 d . . 2 S T P
O1W O -0.2500 0.5241(11) 0.5000 0.129(6) Uani 1 d . . 2 DS T P
H1W H -0.27(2) 0.565(3) 0.537(8) 0.15(8) Uiso 1 d . . 1 D . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.479(15) . ?
C1 O1 1.400(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 N1 1.457(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.517(15) . ?
C3 N1 1.486(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 N2 1.474(12) . ?
C5 N3 1.134(9) . ?
C5 Au1 1.993(6) . ?
C6 N4 1.135(11) . ?
C6 Au2 2.001(9) . ?
N1 H1 0.9100 . ?
N1 Zn1 2.191(7) . ?
N2 H2C 0.9000 . ?
N2 H2D 0.9000 . ?
N2 Zn1 2.139(7) . ?
N3 Zn1 2.212(6) . ?
O1 H1C 0.8200 . ?
Zn1 N1 2.191(7) 7_455 ?
Zn1 N2 2.139(7) 7_455 ?
Zn1 N3 2.212(6) 7_455 ?
Au1 C5 1.993(6) 5_556 ?
Au1 Au2 3.1491(3) 5_556 ?
Au1 Au2 3.1491(3) . ?
Au2 C6 2.001(9) 2_556 ?
Au2 Au1 3.1490(3) 2_556 ?
O1W H1W 0.83(2) . ?

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
H1A C1 H1B 107.3 . . ?
C2 C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
O1 C1 H1A 108.0 . . ?
O1 C1 H1B 108.0 . . ?
O1 C1 C2 117.1(10) . . ?
C1 C2 H2A 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.3 . . ?
N1 C2 C1 117.1(8) . . ?
N1 C2 H2A 108.0 . . ?
N1 C2 H2B 108.0 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
N1 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
N1 C3 C4 109.8(7) . . ?
C3 C4 H4A 110.2 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.5 . . ?
N2 C4 C3 107.8(7) . . ?
N2 C4 H4A 110.1 . . ?
N2 C4 H4B 110.1 . . ?
N3 C5 Au1 179.7(8) . . ?
N4 C6 Au2 179.1(9) . . ?
C2 N1 C3 113.3(7) . . ?
C2 N1 H1 107.3 . . ?
C2 N1 Zn1 116.5(6) . . ?
C3 N1 H1 107.3 . . ?
C3 N1 Zn1 104.6(5) . . ?
Zn1 N1 H1 107.3 . . ?
C4 N2 H2C 110.3 . . ?
C4 N2 H2D 110.3 . . ?
C4 N2 Zn1 107.2(6) . . ?
H2C N2 H2D 108.5 . . ?
Zn1 N2 H2C 110.3 . . ?
Zn1 N2 H2D 110.3 . . ?
C5 N3 Zn1 168.7(7) . . ?
C1 O1 H1C 109.5 . . ?
N1 Zn1 N1 179.999(1) 7_455 . ?
N1 Zn1 N3 90.5(3) . . ?
N1 Zn1 N3 89.5(3) 7_455 . ?
N1 Zn1 N3 90.5(3) 7_455 7_455 ?
N1 Zn1 N3 89.5(3) . 7_455 ?
N2 Zn1 N1 82.3(3) . . ?
N2 Zn1 N1 97.7(3) 7_455 . ?
N2 Zn1 N1 82.3(3) 7_455 7_455 ?
N2 Zn1 N1 97.7(3) . 7_455 ?
N2 Zn1 N2 179.999(1) . 7_455 ?
N2 Zn1 N3 88.7(3) 7_455 7_455 ?
N2 Zn1 N3 91.3(3) . 7_455 ?
N2 Zn1 N3 88.7(3) . . ?
N2 Zn1 N3 91.3(3) 7_455 . ?
N3 Zn1 N3 179.999(1) . 7_455 ?
C5 Au1 C5 180.0(4) 5_556 . ?
C5 Au1 Au2 91.9(2) . . ?
C5 Au1 Au2 88.1(2) . 5_556 ?
C5 Au1 Au2 91.9(2) 5_556 5_556 ?
C5 Au1 Au2 88.1(2) 5_556 . ?
Au2 Au1 Au2 180.0 . 5_556 ?
C6 Au2 C6 178.7(5) 2_556 . ?
C6 Au2 Au1 92.9(2) . 2_556 ?
C6 Au2 Au1 92.9(2) 2_556 . ?
C6 Au2 Au1 87.7(3) 2_556 2_556 ?
C6 Au2 Au1 87.7(3) . . ?
Au1 Au2 Au1 119.751(15) 2_556 . ?

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
N1 H1 N4 0.91 2.40 3.226(11) 151.7 7_455
N2 H2D N4 0.90 2.53 3.341(12) 150.9 6
O1 H1C N4 0.82 2.08 2.871(12) 161.1 7_455
O1W H1W O1 0.83(2) 2.04(10) 2.776(10) 148(18) 5_466

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 N1 C3 -59.7(12) . . . . ?
C1 C2 N1 Zn1 178.9(8) . . . . ?
C2 N1 Zn1 N1 35(3) . . . 7_455 ?
C2 N1 Zn1 N2 140.0(7) . . . . ?
C2 N1 Zn1 N2 -40.0(7) . . . 7_455 ?
C2 N1 Zn1 N3 51.4(6) . . . . ?
C2 N1 Zn1 N3 -128.6(6) . . . 7_455 ?
C3 C4 N2 Zn1 -44.3(8) . . . . ?
C3 N1 Zn1 N1 -90(3) . . . 7_455 ?
C3 N1 Zn1 N2 -165.8(5) . . . 7_455 ?
C3 N1 Zn1 N2 14.2(5) . . . . ?
C3 N1 Zn1 N3 105.6(5) . . . 7_455 ?
C3 N1 Zn1 N3 -74.4(5) . . . . ?
C4 C3 N1 C2 -170.7(8) . . . . ?
C4 C3 N1 Zn1 -42.8(8) . . . . ?
C4 N2 Zn1 N1 16.6(6) . . . . ?
C4 N2 Zn1 N1 -163.4(6) . . . 7_455 ?
C4 N2 Zn1 N2 112(5) . . . 7_455 ?
C4 N2 Zn1 N3 -72.8(6) . . . 7_455 ?
C4 N2 Zn1 N3 107.2(6) . . . . ?
C5 N3 Zn1 N1 -35(3) . . . 7_455 ?
C5 N3 Zn1 N1 145(3) . . . . ?
C5 N3 Zn1 N2 63(3) . . . . ?
C5 N3 Zn1 N2 -117(3) . . . 7_455 ?
C5 N3 Zn1 N3 -139(18) . . . 7_455 ?
C5 Au1 Au2 C6 132.0(3) . . . 2_556 ?
C5 Au1 Au2 C6 -48.0(3) 5_556 . . 2_556 ?
C5 Au1 Au2 C6 133.1(3) 5_556 . . . ?
C5 Au1 Au2 C6 -46.9(3) . . . . ?
C5 Au1 Au2 Au1 41.1(2) 5_556 . . 2_556 ?
C5 Au1 Au2 Au1 -138.9(2) . . . 2_556 ?
N1 C3 C4 N2 60.7(10) . . . . ?
N3 C5 Au1 C5 -174(100) . . . 5_556 ?
N3 C5 Au1 Au2 -78(100) . . . 5_556 ?
N3 C5 Au1 Au2 102(100) . . . . ?
N4 C6 Au2 C6 139(68) . . . 2_556 ?
N4 C6 Au2 Au1 19(68) . . . 2_556 ?
N4 C6 Au2 Au1 -101(68) . . . . ?
O1 C1 C2 N1 -61.0(14) . . . . ?
Au1 C5 N3 Zn1 -25(100) . . . . ?
Au2 Au1 Au2 C6 -115(5) 5_556 . . . ?
Au2 Au1 Au2 C6 64(5) 5_556 . . 2_556 ?
Au2 Au1 Au2 Au1 153(5) 5_556 . . 2_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_omer50
_database_code_depnum_ccdc_archive 'CCDC 1040943'
_audit_update_record             
;
2015-06-30 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;
_audit_creation_date             2015-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C48 H96 Au8 Cd4 N32 O8), O'
_chemical_formula_sum            'C12 H24 Au2 Cd N8 O3'
_chemical_formula_weight         834.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y, -z'
3 'x+1/2, y+1/2, z+1/2'
4 '-x+1, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, -y, z'
7 '-x+1/2, -y+1/2, -z+1/2'
8 'x, -y+1/2, z+1/2'

_cell_length_a                   11.0302(9)
_cell_length_b                   13.1045(6)
_cell_length_c                   15.5492(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.280(6)
_cell_angle_gamma                90.00
_cell_volume                     2204.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10461
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      2.05
_exptl_absorpt_coefficient_mu    14.262
_exptl_absorpt_correction_T_max  0.0471
_exptl_absorpt_correction_T_min  0.0098
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.760
_exptl_crystal_size_mid          0.603
_exptl_crystal_size_min          0.500
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5669
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.05
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1848
_reflns_number_total             2158
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.323
_refine_diff_density_min         -2.013
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0564P)²+0.7492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1071
_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 > 2sigma(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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed X: O1W(0.25)
 Fixed Y: O1W(-0.021411)
 Fixed Z: O1W(0.5)
3.a Ternary CH refined with riding coordinates:
 N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), N2(H2C,H2D)
3.c Tetrahedral OH refined with riding coordinates:
 O1(H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.4785(16) -0.1811(16) 0.4352(10) 0.100(5) Uani 1 d . . 1 . . .
H1A H 0.4383 -0.2467 0.4367 0.120 Uiso 1 calc . . 1 R . .
H1B H 0.5053 -0.1585 0.4953 0.120 Uiso 1 calc . . 1 R . .
C2 C 0.5900(13) -0.1955(14) 0.3956(10) 0.091(4) Uani 1 d . . 1 . . .
H2A H 0.6315 -0.1301 0.3961 0.109 Uiso 1 calc . . 1 R . .
H2B H 0.6461 -0.2412 0.4331 0.109 Uiso 1 calc . . 1 R . .
C3 C 0.5147(14) -0.3333(13) 0.3039(10) 0.092(4) Uani 1 d . . 1 . . .
H3A H 0.4312 -0.3280 0.3146 0.110 Uiso 1 calc . . 1 R . .
H3B H 0.5620 -0.3772 0.3484 0.110 Uiso 1 calc . . 1 R . .
C4 C 0.5127(16) -0.3810(14) 0.2050(12) 0.108(5) Uani 1 d . . 1 . . .
H4A H 0.4678 -0.4450 0.1978 0.129 Uiso 1 calc . . 1 R . .
H4B H 0.4729 -0.3338 0.1603 0.129 Uiso 1 calc . . 1 R . .
C5 C 0.9031(9) -0.3989(7) 0.4225(6) 0.051(2) Uani 1 d . . 1 . . .
C6 C 0.7004(9) -0.6206(10) 0.3698(8) 0.065(3) Uani 1 d . . 1 . . .
N1 N 0.5699(9) -0.2353(8) 0.3070(6) 0.066(2) Uani 1 d . . 1 . . .
H1 H 0.5170 -0.1927 0.2717 0.079 Uiso 1 calc . . 1 R . .
N2 N 0.6442(11) -0.3976(9) 0.1976(9) 0.085(3) Uani 1 d . . 1 . . .
H2C H 0.6496 -0.4086 0.1413 0.102 Uiso 1 calc . . 1 R . .
H2D H 0.6759 -0.4519 0.2297 0.102 Uiso 1 calc . . 1 R . .
N3 N 0.8444(9) -0.3410(8) 0.3737(7) 0.070(3) Uani 1 d . . 1 . . .
N4 N 0.6734(10) -0.6212(11) 0.2938(7) 0.087(3) Uani 1 d . . 1 . . .
O1 O 0.3906(13) -0.1108(12) 0.3915(8) 0.132(5) Uani 1 d . . 1 . . .
H1C H 0.3326 -0.1070 0.4173 0.197 Uiso 1 calc . . 1 R . .
Cd1 Cd 0.7500 -0.2500 0.2500 0.0605(3) Uani 1 d . . 2 S T P
Au1 Au 1.0000 -0.5000 0.5000 0.04224(17) Uani 1 d . . 2 S T P
Au2 Au 0.7500 -0.61960(5) 0.5000 0.05645(19) Uani 1 d . . 2 S T P
O1W O 0.2500 -0.0214 0.5000 0.190(12) Uani 1 d . . 2 S T P


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.49(2) . ?
C1 O1 1.41(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 N1 1.449(18) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.66(2) . ?
C3 N1 1.418(17) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 N2 1.49(2) . ?
C5 N3 1.173(13) . ?
C5 Au1 1.962(10) . ?
C6 N4 1.161(15) . ?
C6 Au2 1.991(12) . ?
N1 H1 0.9100 . ?
N1 Cd1 2.336(9) . ?
N2 H2C 0.9000 . ?
N2 H2D 0.9000 . ?
N2 Cd1 2.322(11) . ?
N3 Cd1 2.329(9) . ?
O1 H1C 0.8200 . ?
Cd1 N1 2.336(9) 7_645 ?
Cd1 N2 2.322(11) 7_645 ?
Cd1 N3 2.329(9) 7_645 ?
Au1 C5 1.962(10) 5_746 ?
Au1 Au2 3.1718(4) 5_746 ?
Au1 Au2 3.1718(4) . ?
Au2 C6 1.991(12) 2_656 ?
Au2 Au1 3.1719(4) 2_656 ?

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
H1A C1 H1B 107.5 . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
O1 C1 H1A 108.4 . . ?
O1 C1 H1B 108.4 . . ?
O1 C1 C2 115.4(14) . . ?
C1 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
N1 C2 C1 116.9(12) . . ?
N1 C2 H2A 108.1 . . ?
N1 C2 H2B 108.1 . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
N1 C3 H3A 110.2 . . ?
N1 C3 H3B 110.2 . . ?
N1 C3 C4 107.5(10) . . ?
C3 C4 H4A 110.3 . . ?
C3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?
N2 C4 C3 106.9(13) . . ?
N2 C4 H4A 110.3 . . ?
N2 C4 H4B 110.3 . . ?
N3 C5 Au1 177.6(10) . . ?
N4 C6 Au2 178.9(9) . . ?
C2 N1 H1 108.3 . . ?
C2 N1 Cd1 114.0(7) . . ?
C3 N1 C2 110.1(10) . . ?
C3 N1 H1 108.3 . . ?
C3 N1 Cd1 107.7(8) . . ?
Cd1 N1 H1 108.3 . . ?
C4 N2 H2C 110.5 . . ?
C4 N2 H2D 110.5 . . ?
C4 N2 Cd1 106.3(9) . . ?
H2C N2 H2D 108.7 . . ?
Cd1 N2 H2C 110.5 . . ?
Cd1 N2 H2D 110.5 . . ?
C5 N3 Cd1 164.9(10) . . ?
C1 O1 H1C 109.5 . . ?
N1 Cd1 N1 179.999(1) . 7_645 ?
N2 Cd1 N1 78.2(4) 7_645 7_645 ?
N2 Cd1 N1 101.8(4) . 7_645 ?
N2 Cd1 N1 101.8(4) 7_645 . ?
N2 Cd1 N1 78.2(4) . . ?
N2 Cd1 N2 180.0(3) . 7_645 ?
N2 Cd1 N3 88.7(4) 7_645 7_645 ?
N2 Cd1 N3 91.3(4) . 7_645 ?
N2 Cd1 N3 91.3(4) 7_645 . ?
N2 Cd1 N3 88.7(4) . . ?
N3 Cd1 N1 90.3(4) . . ?
N3 Cd1 N1 89.7(4) 7_645 . ?
N3 Cd1 N1 90.3(4) 7_645 7_645 ?
N3 Cd1 N1 89.7(4) . 7_645 ?
N3 Cd1 N3 180.0(3) . 7_645 ?
C5 Au1 C5 180.0(5) 5_746 . ?
C5 Au1 Au2 88.0(3) 5_746 5_746 ?
C5 Au1 Au2 88.0(3) . . ?
C5 Au1 Au2 92.0(3) . 5_746 ?
C5 Au1 Au2 92.0(3) 5_746 . ?
Au2 Au1 Au2 180.00(2) 5_746 . ?
C6 Au2 C6 179.2(8) 2_656 . ?
C6 Au2 Au1 86.4(3) 2_656 . ?
C6 Au2 Au1 94.0(3) . . ?
C6 Au2 Au1 94.0(3) 2_656 2_656 ?
C6 Au2 Au1 86.4(3) . 2_656 ?
Au1 Au2 Au1 120.77(2) . 2_656 ?

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
N1 H1 N4 0.91 2.34 3.202(15) 157.2 4
N2 H2D N4 0.90 2.43 3.278(18) 156.0 .
O1 H1C O1W 0.82 2.05 2.765(12) 145.6 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 N1 C3 -60.7(19) . . . . ?
C1 C2 N1 Cd1 178.2(12) . . . . ?
C2 N1 Cd1 N1 -148(6) . . . 7_645 ?
C2 N1 Cd1 N2 -39.5(10) . . . 7_645 ?
C2 N1 Cd1 N2 140.5(10) . . . . ?
C2 N1 Cd1 N3 51.9(10) . . . . ?
C2 N1 Cd1 N3 -128.1(10) . . . 7_645 ?
C3 C4 N2 Cd1 -46.2(14) . . . . ?
C3 N1 Cd1 N1 90(6) . . . 7_645 ?
C3 N1 Cd1 N2 -162.0(9) . . . 7_645 ?
C3 N1 Cd1 N2 18.0(9) . . . . ?
C3 N1 Cd1 N3 109.5(9) . . . 7_645 ?
C3 N1 Cd1 N3 -70.5(9) . . . . ?
C4 C3 N1 C2 -172.0(12) . . . . ?
C4 C3 N1 Cd1 -47.2(13) . . . . ?
C4 N2 Cd1 N1 17.7(10) . . . . ?
C4 N2 Cd1 N1 -162.3(10) . . . 7_645 ?
C4 N2 Cd1 N2 -144(19) . . . 7_645 ?
C4 N2 Cd1 N3 -71.7(11) . . . 7_645 ?
C4 N2 Cd1 N3 108.3(11) . . . . ?
C5 N3 Cd1 N1 142(4) . . . . ?
C5 N3 Cd1 N1 -38(4) . . . 7_645 ?
C5 N3 Cd1 N2 -116(4) . . . 7_645 ?
C5 N3 Cd1 N2 64(4) . . . . ?
C5 N3 Cd1 N3 -83(16) . . . 7_645 ?
C5 Au1 Au2 C6 -129.6(5) . . . 2_656 ?
C5 Au1 Au2 C6 50.4(5) 5_746 . . 2_656 ?
C5 Au1 Au2 C6 -128.9(5) 5_746 . . . ?
C5 Au1 Au2 C6 51.1(5) . . . . ?
C5 Au1 Au2 Au1 -37.1(3) . . . 2_656 ?
C5 Au1 Au2 Au1 142.9(3) 5_746 . . 2_656 ?
N1 C3 C4 N2 66.1(17) . . . . ?
N3 C5 Au1 C5 110(25) . . . 5_746 ?
N3 C5 Au1 Au2 -69(21) . . . . ?
N3 C5 Au1 Au2 111(21) . . . 5_746 ?
N4 C6 Au2 C6 -93(66) . . . 2_656 ?
N4 C6 Au2 Au1 27(66) . . . . ?
N4 C6 Au2 Au1 148(66) . . . 2_656 ?
O1 C1 C2 N1 -62(2) . . . . ?
Au1 C5 N3 Cd1 -32(24) . . . . ?
Au2 Au1 Au2 C6 -171(11) 5_746 . . . ?
Au2 Au1 Au2 C6 9(11) 5_746 . . 2_656 ?
Au2 Au1 Au2 Au1 101(7) 5_746 . . 2_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
