# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_3Fpy
_database_code_depnum_ccdc_archive 'CCDC 938995'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H8 Au2 Cd F2 N6'
_chemical_formula_weight         804.60

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'
F F 0.0171 0.0103 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   9.0272(18)
_cell_length_b                   14.335(3)
_cell_length_c                   15.885(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.004(3)
_cell_angle_gamma                90.00
_cell_volume                     2050.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_measurement_reflns_used    1731
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      22.16

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    15.325
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1495
_exptl_absorpt_correction_T_max  0.2406
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9224
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         23.67
_reflns_number_total             3076
_reflns_number_gt                2029
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0556P)²+1.5105P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3076
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1223
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.66999(11) 0.99980(7) 0.73874(6) 0.0441(3) Uani 1 1 d . . .
Au1 Au 0.73232(7) 0.73287(5) 0.97946(4) 0.0604(2) Uani 1 1 d . . .
Au2 Au 0.61169(7) 1.26629(5) 0.49783(4) 0.0621(2) Uani 1 1 d . . .
N1 N 0.7101(16) 0.8771(9) 0.8312(9) 0.075(4) Uani 1 1 d . . .
N2 N 0.6006(14) 1.0926(10) 0.8496(8) 0.072(4) Uani 1 1 d . . .
N3 N 0.6379(15) 1.1213(10) 0.6428(9) 0.071(4) Uani 1 1 d . . .
N4 N 0.7490(15) 0.9082(11) 0.6276(8) 0.075(4) Uani 1 1 d . . .
N5 N 0.4206(13) 0.9452(10) 0.7058(9) 0.062(4) Uani 1 1 d . . .
N6 N 0.9168(12) 1.0518(9) 0.7757(8) 0.056(3) Uani 1 1 d . . .
C1 C 0.7189(17) 0.8253(11) 0.8845(10) 0.062(4) Uani 1 1 d . . .
C2 C 0.6053(17) 1.1410(12) 0.9036(10) 0.063(5) Uani 1 1 d . . .
C3 C 0.6298(17) 1.1753(13) 0.5892(9) 0.063(4) Uani 1 1 d . . .
C4 C 0.7419(16) 0.8589(13) 0.5738(11) 0.063(4) Uani 1 1 d . . .
C5 C 0.362(3) 0.8899(16) 0.7562(17) 0.125(9) Uani 1 1 d . A .
H5 H 0.4161 0.8698 0.8048 0.150 Uiso 1 1 calc R . .
C6 C 0.211(2) 0.8582(19) 0.738(2) 0.130(10) Uani 1 1 d . . .
H6 H 0.1638 0.8236 0.7778 0.156 Uiso 0.44(3) 1 calc PR A 2
F1 F 0.146(3) 0.823(2) 0.802(3) 0.200(19) Uani 0.56(3) 1 d P A 1
C7 C 0.140(3) 0.8789(19) 0.664(2) 0.130(12) Uani 1 1 d . A .
H7 H 0.0427 0.8598 0.6498 0.156 Uiso 1 1 calc R . .
C8 C 0.218(3) 0.930(2) 0.6090(16) 0.112(9) Uani 1 1 d . . .
H8 H 0.1770 0.9408 0.5546 0.134 Uiso 0.56(3) 1 calc PR A 1
F1' F 0.135(3) 0.961(4) 0.542(2) 0.22(3) Uani 0.44(3) 1 d P A 2
C9 C 0.352(2) 0.9640(16) 0.6322(13) 0.099(7) Uani 1 1 d . A .
H9 H 0.3983 1.0025 0.5949 0.119 Uiso 1 1 calc R . .
C10 C 0.988(2) 1.1045(13) 0.7276(13) 0.091(6) Uani 1 1 d . . .
H10 H 0.9421 1.1240 0.6765 0.109 Uiso 1 1 calc R . .
C11 C 1.135(3) 1.1339(18) 0.7497(17) 0.121(8) Uani 1 1 d . . .
H11 H 1.1876 1.1683 0.7122 0.145 Uiso 1 1 calc R . .
C12 C 1.197(3) 1.1107(16) 0.8269(18) 0.106(8) Uani 1 1 d . . .
H12 H 1.2903 1.1329 0.8450 0.127 Uiso 1 1 calc R . .
C13 C 1.123(3) 1.0565(18) 0.8760(14) 0.103(7) Uani 1 1 d . . .
F2 F 1.1795(17) 1.0280(15) 0.9516(10) 0.203(9) Uani 1 1 d . . .
C14 C 0.9813(19) 1.0263(15) 0.8508(11) 0.090(6) Uani 1 1 d . . .
H14 H 0.9303 0.9880 0.8862 0.108 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.304(13) . ?
Cd1 N3 2.319(14) . ?
Cd1 N2 2.328(13) . ?
Cd1 N4 2.351(13) . ?
Cd1 N6 2.383(11) . ?
Cd1 N5 2.406(12) . ?
Au1 C4 1.991(18) 4_576 ?
Au1 C1 2.004(16) . ?
Au1 Au2 3.1874(11) 2_646 ?
Au2 C3 1.949(17) . ?
Au2 C2 1.999(16) 4_585 ?
Au2 Au1 3.1874(11) 2_656 ?
N1 C1 1.125(17) . ?
N2 C2 1.102(17) . ?
N3 C3 1.150(18) . ?
N4 C4 1.108(18) . ?
N5 C5 1.27(2) . ?
N5 C9 1.31(2) . ?
N6 C10 1.28(2) . ?
N6 C14 1.341(18) . ?
C2 Au2 1.999(16) 4_586 ?
C4 Au1 1.991(18) 4_575 ?
C5 C6 1.45(3) . ?
C5 H5 0.9300 . ?
C6 F1 1.30(4) . ?
C6 C7 1.34(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.37(3) . ?
C7 H7 0.9300 . ?
C8 F1' 1.33(4) . ?
C8 C9 1.33(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.41(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.35(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.31(3) . ?
C12 H12 0.9300 . ?
C13 F2 1.34(2) . ?
C13 C14 1.38(2) . ?
C14 H14 0.9300 . ?

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
N1 Cd1 N3 177.7(5) . . ?
N1 Cd1 N2 89.6(5) . . ?
N3 Cd1 N2 92.3(5) . . ?
N1 Cd1 N4 90.6(5) . . ?
N3 Cd1 N4 87.5(5) . . ?
N2 Cd1 N4 177.9(5) . . ?
N1 Cd1 N6 88.8(5) . . ?
N3 Cd1 N6 89.9(5) . . ?
N2 Cd1 N6 86.0(4) . . ?
N4 Cd1 N6 91.9(4) . . ?
N1 Cd1 N5 89.6(5) . . ?
N3 Cd1 N5 91.7(5) . . ?
N2 Cd1 N5 93.0(4) . . ?
N4 Cd1 N5 89.0(5) . . ?
N6 Cd1 N5 178.2(5) . . ?
C4 Au1 C1 179.0(6) 4_576 . ?
C4 Au1 Au2 90.3(4) 4_576 2_646 ?
C1 Au1 Au2 88.7(5) . 2_646 ?
C3 Au2 C2 176.8(7) . 4_585 ?
C3 Au2 Au1 81.2(5) . 2_656 ?
C2 Au2 Au1 101.9(4) 4_585 2_656 ?
C1 N1 Cd1 169.6(15) . . ?
C2 N2 Cd1 162.1(13) . . ?
C3 N3 Cd1 172.4(14) . . ?
C4 N4 Cd1 158.8(14) . . ?
C5 N5 C9 119.9(18) . . ?
C5 N5 Cd1 119.4(14) . . ?
C9 N5 Cd1 120.3(14) . . ?
C10 N6 C14 119.0(16) . . ?
C10 N6 Cd1 122.6(13) . . ?
C14 N6 Cd1 118.3(11) . . ?
N1 C1 Au1 179.4(15) . . ?
N2 C2 Au2 177.3(17) . 4_586 ?
N3 C3 Au2 178.8(16) . . ?
N4 C4 Au1 178.1(16) . 4_575 ?
N5 C5 C6 120(2) . . ?
N5 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
F1 C6 C7 124(3) . . ?
F1 C6 C5 116(3) . . ?
C7 C6 C5 120(3) . . ?
F1 C6 H6 10.2 . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 116(2) . . ?
C6 C7 H7 121.9 . . ?
C8 C7 H7 121.9 . . ?
F1' C8 C9 123(3) . . ?
F1' C8 C7 113(3) . . ?
C9 C8 C7 121(2) . . ?
F1' C8 H8 15.9 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
N5 C9 C8 122(2) . . ?
N5 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
N6 C10 C11 122.1(19) . . ?
N6 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 118(2) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C13 C12 C11 119(2) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 F2 123(2) . . ?
C12 C13 C14 121(2) . . ?
F2 C13 C14 117(2) . . ?
N6 C14 C13 120.5(19) . . ?
N6 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        23.67
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.656
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.215
####################################################################### 
# 
# 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_3mepy-180K
_database_code_depnum_ccdc_archive 'CCDC 1448316'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H14 Au2 Cd N6'
_chemical_formula_weight         796.67

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   8.9854(11)
_cell_length_b                   15.802(2)
_cell_length_c                   14.9145(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.732(2)
_cell_angle_gamma                90.00
_cell_volume                     2073.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    180
_cell_measurement_reflns_used    4546
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.69

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    15.142
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.0689
_exptl_absorpt_correction_T_max  0.1160
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14672
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         30.99
_reflns_number_total             6027
_reflns_number_gt                4493
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0363P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6027
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.35644(3) 0.245777(13) 0.502947(18) 0.02590(10) Uani 1 1 d . . .
Au2 Au 0.70593(3) 0.251076(12) 0.500883(17) 0.02451(10) Uani 1 1 d . . .
Cd1 Cd 0.32474(5) 0.50099(2) 0.25351(3) 0.01772(11) Uani 1 1 d . . .
N4 N 0.3422(7) 0.3913(3) 0.3594(4) 0.0290(12) Uani 1 1 d . . .
N1 N 0.2718(7) 0.5997(4) 0.3609(4) 0.0321(13) Uani 1 1 d . . .
N2 N 0.3145(7) 0.6053(3) 0.1420(4) 0.0303(13) Uani 1 1 d . . .
N3 N 0.3613(7) 0.3996(4) 0.1454(4) 0.0313(13) Uani 1 1 d . . .
N5 N 0.5815(6) 0.5380(3) 0.3152(4) 0.0254(11) Uani 1 1 d . . .
N6 N 0.0613(6) 0.4760(3) 0.2033(4) 0.0269(11) Uani 1 1 d . . .
C3 C 0.3591(8) 0.3464(4) 0.0946(5) 0.0271(14) Uani 1 1 d . . .
C2 C 0.3066(8) 0.6580(4) 0.0890(5) 0.0276(14) Uani 1 1 d . . .
C1 C 0.2770(7) 0.6541(4) 0.4103(4) 0.0235(13) Uani 1 1 d . . .
C9 C 0.6491(9) 0.5062(4) 0.3955(5) 0.0342(16) Uani 1 1 d . . .
H9 H 0.5982 0.4640 0.4234 0.041 Uiso 1 1 calc R . .
C12 C -0.1637(8) 0.3980(4) 0.2183(4) 0.0286(14) Uani 1 1 d . . .
C5 C 0.6545(8) 0.5972(4) 0.2775(5) 0.0308(15) Uani 1 1 d . . .
H5 H 0.6056 0.6198 0.2200 0.037 Uiso 1 1 calc R . .
C4 C 0.3466(8) 0.3380(4) 0.4112(5) 0.0272(14) Uani 1 1 d . . .
C14 C -0.1697(9) 0.4941(5) 0.0937(6) 0.047(2) Uani 1 1 d . . .
H14 H -0.2236 0.5204 0.0394 0.056 Uiso 1 1 calc R . .
C6 C 0.7976(8) 0.6279(4) 0.3168(5) 0.0321(15) Uani 1 1 d . . .
C15 C -0.0175(9) 0.5136(5) 0.1279(5) 0.0392(17) Uani 1 1 d . . .
H15 H 0.0315 0.5543 0.0970 0.047 Uiso 1 1 calc R . .
C11 C -0.0100(8) 0.4206(4) 0.2472(4) 0.0280(14) Uani 1 1 d . . .
H11 H 0.0463 0.3948 0.3012 0.034 Uiso 1 1 calc R . .
C8 C 0.7941(9) 0.5331(5) 0.4403(5) 0.0411(18) Uani 1 1 d . . .
H8 H 0.8417 0.5096 0.4976 0.049 Uiso 1 1 calc R . .
C7 C 0.8635(8) 0.5930(4) 0.4001(5) 0.0374(17) Uani 1 1 d . . .
H7 H 0.9614 0.6119 0.4300 0.045 Uiso 1 1 calc R . .
C13 C -0.2405(9) 0.4363(5) 0.1400(6) 0.0414(18) Uani 1 1 d . . .
H13 H -0.3442 0.4227 0.1172 0.050 Uiso 1 1 calc R . .
C10 C 0.8715(10) 0.6963(5) 0.2711(7) 0.056(3) Uani 1 1 d . . .
H10A H 0.8401 0.6907 0.2045 0.085 Uiso 1 1 calc R . .
H10B H 0.9823 0.6909 0.2888 0.085 Uiso 1 1 calc R . .
H10C H 0.8405 0.7518 0.2901 0.085 Uiso 1 1 calc R . .
C16 C -0.2349(9) 0.3322(5) 0.2685(6) 0.0434(19) Uani 1 1 d . . .
H16A H -0.3351 0.3518 0.2760 0.065 Uiso 1 1 calc R . .
H16B H -0.1700 0.3225 0.3289 0.065 Uiso 1 1 calc R . .
H16C H -0.2460 0.2793 0.2335 0.065 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C4 1.989(6) . ?
Au1 C3 1.994(6) 4_566 ?
Au1 Au2 3.1479(6) . ?
Au2 C2 1.978(6) 2_645 ?
Au2 C1 1.985(6) 3_666 ?
Cd1 N4 2.329(5) . ?
Cd1 N2 2.330(5) . ?
Cd1 N3 2.343(6) . ?
Cd1 N1 2.353(6) . ?
Cd1 N6 2.367(6) . ?
Cd1 N5 2.376(5) . ?
N4 C4 1.138(8) . ?
N1 C1 1.127(8) . ?
N2 C2 1.140(8) . ?
N3 C3 1.130(8) . ?
N5 C9 1.327(9) . ?
N5 C5 1.331(8) . ?
N6 C11 1.333(8) . ?
N6 C15 1.339(9) . ?
C3 Au1 1.994(6) 4_565 ?
C2 Au2 1.978(6) 2_655 ?
C1 Au2 1.985(6) 3_666 ?
C9 C8 1.404(11) . ?
C9 H9 0.9500 . ?
C12 C13 1.371(10) . ?
C12 C11 1.407(10) . ?
C12 C16 1.498(10) . ?
C5 C6 1.388(9) . ?
C5 H5 0.9500 . ?
C14 C13 1.376(11) . ?
C14 C15 1.393(11) . ?
C14 H14 0.9500 . ?
C6 C7 1.378(10) . ?
C6 C10 1.502(10) . ?
C15 H15 0.9500 . ?
C11 H11 0.9500 . ?
C8 C7 1.340(11) . ?
C8 H8 0.9500 . ?
C7 H7 0.9500 . ?
C13 H13 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Au1 C3 178.1(3) . 4_566 ?
C4 Au1 Au2 83.0(2) . . ?
C3 Au1 Au2 98.8(2) 4_566 . ?
C2 Au2 C1 178.5(3) 2_645 3_666 ?
C2 Au2 Au1 93.9(2) 2_645 . ?
C1 Au2 Au1 87.45(19) 3_666 . ?
N4 Cd1 N2 176.5(2) . . ?
N4 Cd1 N3 87.6(2) . . ?
N2 Cd1 N3 89.0(2) . . ?
N4 Cd1 N1 91.6(2) . . ?
N2 Cd1 N1 91.9(2) . . ?
N3 Cd1 N1 176.33(19) . . ?
N4 Cd1 N6 90.9(2) . . ?
N2 Cd1 N6 90.0(2) . . ?
N3 Cd1 N6 86.54(19) . . ?
N1 Cd1 N6 89.9(2) . . ?
N4 Cd1 N5 89.67(19) . . ?
N2 Cd1 N5 89.82(19) . . ?
N3 Cd1 N5 100.01(19) . . ?
N1 Cd1 N5 83.6(2) . . ?
N6 Cd1 N5 173.45(17) . . ?
C4 N4 Cd1 178.1(6) . . ?
C1 N1 Cd1 164.5(6) . . ?
C2 N2 Cd1 177.7(6) . . ?
C3 N3 Cd1 170.0(6) . . ?
C9 N5 C5 118.2(6) . . ?
C9 N5 Cd1 119.1(5) . . ?
C5 N5 Cd1 122.2(4) . . ?
C11 N6 C15 118.7(6) . . ?
C11 N6 Cd1 120.2(4) . . ?
C15 N6 Cd1 121.0(5) . . ?
N3 C3 Au1 178.7(7) . 4_565 ?
N2 C2 Au2 178.8(6) . 2_655 ?
N1 C1 Au2 177.9(6) . 3_666 ?
N5 C9 C8 121.7(7) . . ?
N5 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C13 C12 C11 116.2(6) . . ?
C13 C12 C16 122.7(7) . . ?
C11 C12 C16 121.0(6) . . ?
N5 C5 C6 124.2(6) . . ?
N5 C5 H5 117.9 . . ?
C6 C5 H5 117.9 . . ?
N4 C4 Au1 179.2(6) . . ?
C13 C14 C15 118.8(7) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C7 C6 C5 115.5(6) . . ?
C7 C6 C10 123.3(7) . . ?
C5 C6 C10 121.1(7) . . ?
N6 C15 C14 121.4(7) . . ?
N6 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
N6 C11 C12 123.7(6) . . ?
N6 C11 H11 118.1 . . ?
C12 C11 H11 118.1 . . ?
C7 C8 C9 118.2(7) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C8 C7 C6 122.2(7) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C12 C13 C14 121.1(7) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.913
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.569
_refine_diff_density_min         -3.007
_refine_diff_density_rms         0.381
####################################################################### 
# 
# 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_3mepy-90K
_database_code_depnum_ccdc_archive 'CCDC 1448317'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H14 Au2 Cd N6'
_chemical_formula_weight         796.67

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   8.8666(5)
_cell_length_b                   15.8409(9)
_cell_length_c                   14.8945(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.9240(10)
_cell_angle_gamma                90.00
_cell_volume                     2054.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    5114
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.70

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    15.285
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.0681
_exptl_absorpt_correction_T_max  0.1146
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15157
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         31.09
_reflns_number_total             6025
_reflns_number_gt                4598
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0282P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6025
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0647
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.64922(2) 0.246278(9) 0.497866(11) 0.01438(5) Uani 1 1 d . . .
Au1 Au 0.29737(2) 0.251368(9) 0.500091(11) 0.01363(5) Uani 1 1 d . . .
Cd1 Cd 0.32327(3) 0.499009(16) 0.253150(19) 0.00992(6) Uani 1 1 d . . .
N3 N 0.3371(4) 0.6083(2) 0.3589(3) 0.0189(8) Uani 1 1 d . . .
N1 N 0.3166(5) 0.3945(2) 0.1429(3) 0.0205(8) Uani 1 1 d . . .
C11 C -0.0173(5) 0.5785(3) 0.2463(3) 0.0164(9) Uani 1 1 d . . .
H11 H 0.0370 0.6035 0.3010 0.020 Uiso 1 1 calc R . .
N4 N 0.2696(4) 0.4007(2) 0.3612(3) 0.0197(8) Uani 1 1 d . . .
C4 C 0.2786(5) 0.3460(3) 0.4111(3) 0.0153(9) Uani 1 1 d . . .
N6 N 0.0577(4) 0.5229(2) 0.2038(2) 0.0146(7) Uani 1 1 d . . .
N2 N 0.3578(4) 0.6005(2) 0.1452(3) 0.0186(8) Uani 1 1 d . . .
N5 N 0.5808(4) 0.4636(2) 0.3133(2) 0.0150(7) Uani 1 1 d . . .
C15 C -0.0200(5) 0.4868(3) 0.1276(3) 0.0202(9) Uani 1 1 d . . .
H15 H 0.0310 0.4464 0.0969 0.024 Uiso 1 1 calc R . .
C10 C 0.8769(6) 0.3056(3) 0.2689(4) 0.0328(13) Uani 1 1 d . . .
H10A H 0.9820 0.3230 0.2661 0.049 Uiso 1 1 calc R . .
H10B H 0.8187 0.2972 0.2068 0.049 Uiso 1 1 calc R . .
H10C H 0.8796 0.2528 0.3033 0.049 Uiso 1 1 calc R . .
C8 C 0.7931(5) 0.4683(3) 0.4392(3) 0.0214(10) Uani 1 1 d . . .
H8 H 0.8394 0.4920 0.4965 0.026 Uiso 1 1 calc R . .
C6 C 0.8007(5) 0.3733(3) 0.3159(3) 0.0216(10) Uani 1 1 d . . .
C9 C 0.6498(5) 0.4951(3) 0.3953(3) 0.0182(9) Uani 1 1 d . . .
H9 H 0.5980 0.5370 0.4236 0.022 Uiso 1 1 calc R . .
C14 C -0.1718(5) 0.5059(3) 0.0921(3) 0.0235(10) Uani 1 1 d . . .
H14 H -0.2238 0.4795 0.0376 0.028 Uiso 1 1 calc R . .
C16 C -0.2423(6) 0.6671(3) 0.2677(4) 0.0260(11) Uani 1 1 d . . .
H16A H -0.1823 0.6729 0.3298 0.039 Uiso 1 1 calc R . .
H16B H -0.3470 0.6492 0.2707 0.039 Uiso 1 1 calc R . .
H16C H -0.2457 0.7215 0.2360 0.039 Uiso 1 1 calc R . .
C7 C 0.8685(5) 0.4067(3) 0.3991(3) 0.0203(10) Uani 1 1 d . . .
H7 H 0.9668 0.3875 0.4288 0.024 Uiso 1 1 calc R . .
C12 C -0.1688(5) 0.6025(3) 0.2165(3) 0.0185(9) Uani 1 1 d . . .
C5 C 0.6565(5) 0.4039(3) 0.2762(3) 0.0172(9) Uani 1 1 d . . .
H5 H 0.6086 0.3809 0.2190 0.021 Uiso 1 1 calc R . .
C1 C 0.3097(5) 0.3414(3) 0.0899(3) 0.0162(9) Uani 1 1 d . . .
C3 C 0.3418(5) 0.6618(3) 0.4105(3) 0.0173(9) Uani 1 1 d . . .
C2 C 0.3545(5) 0.6545(3) 0.0928(3) 0.0160(9) Uani 1 1 d . . .
C13 C -0.2461(5) 0.5640(3) 0.1372(3) 0.0222(10) Uani 1 1 d . . .
H13 H -0.3505 0.5778 0.1141 0.027 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au2 C2 1.980(4) 2_645 ?
Au2 C3 1.988(4) 3_666 ?
Au2 Au1 3.1271(3) . ?
Au1 C1 1.976(4) 4_566 ?
Au1 C4 1.987(4) . ?
Cd1 N1 2.325(4) . ?
Cd1 N3 2.328(4) . ?
Cd1 N2 2.334(4) . ?
Cd1 N4 2.353(4) . ?
Cd1 N5 2.357(3) . ?
Cd1 N6 2.361(4) . ?
N3 C3 1.139(5) . ?
N1 C1 1.147(5) . ?
C11 N6 1.335(5) . ?
C11 C12 1.385(6) . ?
C11 H11 0.9500 . ?
N4 C4 1.134(5) . ?
N6 C15 1.338(5) . ?
N2 C2 1.155(5) . ?
N5 C5 1.339(5) . ?
N5 C9 1.354(5) . ?
C15 C14 1.384(6) . ?
C15 H15 0.9500 . ?
C10 C6 1.508(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 C7 1.381(6) . ?
C8 C9 1.381(6) . ?
C8 H8 0.9500 . ?
C6 C7 1.377(6) . ?
C6 C5 1.390(6) . ?
C9 H9 0.9500 . ?
C14 C13 1.379(6) . ?
C14 H14 0.9500 . ?
C16 C12 1.497(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C7 H7 0.9500 . ?
C12 C13 1.389(6) . ?
C5 H5 0.9500 . ?
C1 Au1 1.976(4) 4_565 ?
C3 Au2 1.988(4) 3_666 ?
C2 Au2 1.980(4) 2_655 ?
C13 H13 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Au2 C3 178.67(18) 2_645 3_666 ?
C2 Au2 Au1 97.97(13) 2_645 . ?
C3 Au2 Au1 83.34(13) 3_666 . ?
C1 Au1 C4 178.08(18) 4_566 . ?
C1 Au1 Au2 93.47(13) 4_566 . ?
C4 Au1 Au2 88.28(13) . . ?
N1 Cd1 N3 176.91(14) . . ?
N1 Cd1 N2 89.61(14) . . ?
N3 Cd1 N2 87.54(13) . . ?
N1 Cd1 N4 91.75(14) . . ?
N3 Cd1 N4 91.18(14) . . ?
N2 Cd1 N4 175.69(13) . . ?
N1 Cd1 N5 89.56(13) . . ?
N3 Cd1 N5 89.81(13) . . ?
N2 Cd1 N5 100.46(13) . . ?
N4 Cd1 N5 83.65(13) . . ?
N1 Cd1 N6 90.21(13) . . ?
N3 Cd1 N6 90.75(13) . . ?
N2 Cd1 N6 85.90(12) . . ?
N4 Cd1 N6 90.00(13) . . ?
N5 Cd1 N6 173.63(12) . . ?
C3 N3 Cd1 179.1(4) . . ?
C1 N1 Cd1 177.6(4) . . ?
N6 C11 C12 124.6(4) . . ?
N6 C11 H11 117.7 . . ?
C12 C11 H11 117.7 . . ?
C4 N4 Cd1 162.9(4) . . ?
N4 C4 Au1 178.9(4) . . ?
C11 N6 C15 117.5(4) . . ?
C11 N6 Cd1 121.0(3) . . ?
C15 N6 Cd1 121.2(3) . . ?
C2 N2 Cd1 170.3(4) . . ?
C5 N5 C9 117.2(4) . . ?
C5 N5 Cd1 122.4(3) . . ?
C9 N5 Cd1 119.7(3) . . ?
N6 C15 C14 122.5(4) . . ?
N6 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8 C9 119.3(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C7 C6 C5 117.3(4) . . ?
C7 C6 C10 122.2(4) . . ?
C5 C6 C10 120.5(4) . . ?
N5 C9 C8 122.1(4) . . ?
N5 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C7 C8 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C11 C12 C13 116.4(4) . . ?
C11 C12 C16 120.9(4) . . ?
C13 C12 C16 122.7(4) . . ?
N5 C5 C6 124.3(4) . . ?
N5 C5 H5 117.9 . . ?
C6 C5 H5 117.9 . . ?
N1 C1 Au1 179.1(4) . 4_565 ?
N3 C3 Au2 179.1(4) . 3_666 ?
N2 C2 Au2 179.2(4) . 2_655 ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.914
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.461
_refine_diff_density_min         -2.185
_refine_diff_density_rms         0.259
####################################################################### 
# 
# 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_4-ethylpyridine_at90K
_database_code_depnum_ccdc_archive 'CCDC 1448318'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;

_vrf_PLAT_971_4-ethylpyridine_at90K 
;
RESPONSE: Because the compound was hard to crystallize, 
the poor quality crystals were obtained.
This alert may arise for the poor crystal quality.
And, this alert may also arise for the electron densities of 
heavy atoms.
These factors give alert PLAT 972.
;

_vrf_PLAT_972_4-ethylpyridine_at90K 
;
RESPONSE: Please see our response to _vrf_PLAT_971_4-ethylpyridine_at90K.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H36 Au4 Cd2 N12'
_chemical_formula_weight         1649.43

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'
Cd Cd -0.8075 1.2024 '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        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.679(2)
_cell_length_b                   10.8471(6)
_cell_length_c                   21.4546(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.9860(10)
_cell_angle_gamma                90
_cell_volume                     8661.0(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    90
_cell_measurement_reflns_used    8118
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      30.91

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.530
_exptl_crystal_F_000             5984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    14.505
_shelx_estimated_absorpt_T_min   0.073
_shelx_estimated_absorpt_T_max   0.298
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_T_max  0.30
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            28300
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.141
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10716
_reflns_number_gt                9819
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0998P)²+74.7498P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000096(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10716
_refine_ls_number_parameters     480
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1362
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_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 0.20656(2) 0.43233(3) 0.36616(2) 0.01239(10) Uani 1 1 d . . . . .
Au2 Au 0.33640(2) 0.97092(2) 0.26755(2) 0.01023(9) Uani 1 1 d . . . . .
Au3 Au 0.08107(2) 0.54243(3) 0.17663(2) 0.01106(9) Uani 1 1 d . . . . .
Au4 Au -0.04877(2) 0.78605(3) 0.38572(2) 0.01264(10) Uani 1 1 d . . . . .
Cd1 Cd 0.32930(2) 0.47081(5) 0.27022(3) 0.00889(12) Uani 1 1 d . . . . .
Cd2 Cd 0.08121(2) 0.55992(5) 0.42718(3) 0.00891(12) Uani 1 1 d . . . . .
N1 N 0.13058(19) 0.4315(6) 0.4089(4) 0.0164(14) Uani 1 1 d . U . . .
N2 N 0.0812(2) 0.5273(6) 0.5347(4) 0.0156(14) Uani 1 1 d . . . . .
N3 N 0.02824(18) 0.6732(6) 0.4226(4) 0.0153(10) Uani 1 1 d . . . . .
N4 N 0.07920(19) 0.6011(7) 0.3191(4) 0.0179(14) Uani 1 1 d . . . . .
N5 N 0.04527(18) 0.3903(6) 0.4045(3) 0.0133(13) Uani 1 1 d . . . . .
N6 N 0.12540(18) 0.7057(6) 0.4545(3) 0.0130(13) Uani 1 1 d . . . . .
N7 N 0.2849(2) 0.4524(6) 0.3341(4) 0.0155(14) Uani 1 1 d . . . . .
N8 N 0.27739(17) 0.4968(6) 0.1934(3) 0.0132(13) Uani 1 1 d . . . . .
N9 N 0.3673(2) 0.5021(6) 0.1944(4) 0.0167(14) Uani 1 1 d . . . . .
N10 N 0.37740(19) 0.4190(6) 0.3461(4) 0.0153(10) Uani 1 1 d . . . . .
N11 N 0.32832(19) 0.2569(6) 0.2484(3) 0.0143(13) Uani 1 1 d . . . . .
N12 N 0.33440(18) 0.6846(6) 0.2869(3) 0.0144(13) Uani 1 1 d . . . . .
C1 C 0.1585(2) 0.4256(7) 0.3930(4) 0.0148(15) Uani 1 1 d . U . . .
C2 C 0.0815(2) 0.5026(8) 0.5864(4) 0.0129(14) Uani 1 1 d . U . . .
C3 C 0.0001(2) 0.7133(7) 0.4090(4) 0.0153(16) Uani 1 1 d . . . . .
C4 C 0.0792(2) 0.5813(7) 0.2669(4) 0.0120(15) Uani 1 1 d . . . . .
C5 C 0.0178(2) 0.3683(7) 0.4357(4) 0.0154(15) Uani 1 1 d . . . . .
H5 H 0.0162 0.4150 0.4726 0.019 Uiso 1 1 calc R U . . .
C6 C -0.0085(2) 0.2807(7) 0.4167(5) 0.0173(17) Uani 1 1 d . . . . .
H6 H -0.0278 0.2695 0.4398 0.021 Uiso 1 1 calc R U . . .
C7 C -0.0063(2) 0.2095(7) 0.3635(4) 0.0154(15) Uani 1 1 d . . . . .
C8 C 0.0233(3) 0.2284(8) 0.3333(5) 0.0216(19) Uani 1 1 d . . . . .
H8 H 0.0266 0.1785 0.2983 0.026 Uiso 1 1 calc R U . . .
C9 C 0.0482(2) 0.3195(8) 0.3541(4) 0.0169(16) Uani 1 1 d . . . . .
H9 H 0.0678 0.3324 0.3320 0.020 Uiso 1 1 calc R U . . .
C10 C -0.0356(2) 0.1175(8) 0.3393(4) 0.0201(17) Uani 1 1 d . . . . .
H10A H -0.0279 0.0671 0.3053 0.024 Uiso 1 1 calc R U . . .
H10B H -0.0396 0.0614 0.3740 0.024 Uiso 1 1 calc R U . . .
C11 C -0.0704(3) 0.1826(9) 0.3140(5) 0.0252(19) Uani 1 1 d . . . . .
H11A H -0.0793 0.2260 0.3485 0.038 Uiso 1 1 calc R U . . .
H11B H -0.0882 0.1219 0.2956 0.038 Uiso 1 1 calc R U . . .
H11C H -0.0661 0.2421 0.2816 0.038 Uiso 1 1 calc R U . . .
C12 C 0.1477(2) 0.7285(8) 0.4137(4) 0.0174(16) Uani 1 1 d . . . . .
H12 H 0.1424 0.6919 0.3731 0.021 Uiso 1 1 calc R U . . .
C13 C 0.1776(3) 0.8005(10) 0.4257(5) 0.027(2) Uani 1 1 d . . . . .
H13 H 0.1921 0.8146 0.3940 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1865(3) 0.8541(10) 0.4862(5) 0.036(3) Uani 1 1 d . U . . .
C15 C 0.1625(3) 0.8361(9) 0.5290(5) 0.025(2) Uani 1 1 d . . . . .
H15 H 0.1666 0.8743 0.5693 0.030 Uiso 1 1 calc R U . . .
C16 C 0.1328(3) 0.7618(8) 0.5115(4) 0.0185(17) Uani 1 1 d . . . . .
H16 H 0.1167 0.7496 0.5409 0.022 Uiso 1 1 calc R U . . .
C17 C 0.2210(4) 0.9309(14) 0.5029(6) 0.054(3) Uani 1 1 d . U . . .
H17A H 0.2317 0.9139 0.5472 0.065 Uiso 1 1 calc R U . . .
H17B H 0.2385 0.9048 0.4757 0.065 Uiso 1 1 calc R U . . .
C18 C 0.2148(6) 1.0595(16) 0.4954(8) 0.073(5) Uani 1 1 d . U . . .
H18A H 0.2080 1.0787 0.4505 0.109 Uiso 1 1 calc R U . . .
H18B H 0.2369 1.1044 0.5121 0.109 Uiso 1 1 calc R U . . .
H18C H 0.1955 1.0843 0.5184 0.109 Uiso 1 1 calc R U . . .
C19 C 0.2557(2) 0.4456(8) 0.3448(4) 0.0140(15) Uani 1 1 d . U . . .
C20 C 0.2649(2) 0.6076(7) 0.1747(4) 0.0175(16) Uani 1 1 d . . . . .
H20 H 0.2785 0.6781 0.1901 0.021 Uiso 1 1 calc R U . . .
C21 C 0.2327(2) 0.6255(8) 0.1335(4) 0.0190(17) Uani 1 1 d . . . . .
H21 H 0.2251 0.7061 0.1203 0.023 Uiso 1 1 calc R U . . .
C22 C 0.2120(2) 0.5230(8) 0.1121(4) 0.0169(17) Uani 1 1 d . . . . .
C23 C 0.2253(2) 0.4071(7) 0.1328(4) 0.0126(14) Uani 1 1 d . . . . .
H23 H 0.2121 0.3349 0.1191 0.015 Uiso 1 1 calc R U . . .
C24 C 0.2574(2) 0.3971(7) 0.1728(4) 0.0162(16) Uani 1 1 d . . . . .
H24 H 0.2658 0.3175 0.1863 0.019 Uiso 1 1 calc R U . . .
C25 C 0.1762(3) 0.5335(9) 0.0691(5) 0.0229(13) Uani 1 1 d . . . . .
H25A H 0.1584 0.4825 0.0868 0.027 Uiso 1 1 calc R U . . .
H25B H 0.1789 0.4984 0.0274 0.027 Uiso 1 1 calc R U . . .
C26 C 0.1614(2) 0.6634(9) 0.0591(4) 0.0229(13) Uani 1 1 d . . . . .
H26A H 0.1587 0.6997 0.0999 0.034 Uiso 1 1 calc R U . . .
H26B H 0.1379 0.6606 0.0320 0.034 Uiso 1 1 calc R U . . .
H26C H 0.1779 0.7137 0.0388 0.034 Uiso 1 1 calc R U . . .
C27 C 0.3944(2) 0.4280(8) 0.1862(5) 0.0212(18) Uani 1 1 d . . . . .
H27 H 0.4007 0.3629 0.2154 0.025 Uiso 1 1 calc R U . . .
C28 C 0.4139(3) 0.4425(8) 0.1360(5) 0.027(2) Uani 1 1 d . . . . .
H28 H 0.4331 0.3881 0.1317 0.033 Uiso 1 1 calc R U . . .
C29 C 0.4049(3) 0.5363(9) 0.0930(6) 0.033(3) Uani 1 1 d . . . . .
C30 C 0.3767(3) 0.6147(9) 0.1015(5) 0.034(3) Uani 1 1 d . . . . .
H30 H 0.3695 0.6797 0.0726 0.041 Uiso 1 1 calc R U . . .
C31 C 0.3594(3) 0.5948(8) 0.1534(5) 0.0239(19) Uani 1 1 d . . . . .
H31 H 0.3410 0.6505 0.1602 0.029 Uiso 1 1 calc R U . . .
C32 C 0.4225(4) 0.5616(10) 0.0347(7) 0.040(3) Uani 1 1 d . . . . .
H32A H 0.4037 0.5569 -0.0030 0.048 Uiso 1 1 calc R U . . .
H32B H 0.4318 0.6471 0.0375 0.048 Uiso 1 1 calc R U . . .
C33 C 0.4526(4) 0.4767(11) 0.0251(7) 0.043(3) Uani 1 1 d . . . . .
H33A H 0.4715 0.4803 0.0621 0.064 Uiso 1 1 calc R U . . .
H33B H 0.4625 0.5022 -0.0125 0.064 Uiso 1 1 calc R U . . .
H33C H 0.4435 0.3922 0.0195 0.064 Uiso 1 1 calc R U . . .
C34 C 0.4040(2) 0.3700(7) 0.3624(4) 0.0145(15) Uani 1 1 d . U . . .
C35 C 0.3318(2) 0.1520(7) 0.2552(4) 0.0131(15) Uani 1 1 d . . . . .
C36 C 0.3369(2) 0.7899(7) 0.2810(4) 0.0140(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.986(8) . ?
Au1 C19 1.981(8) . ?
Au1 Au2 3.0941(5) 4_545 ?
Au2 C36 1.985(8) . ?
Au2 C35 1.985(8) 1_565 ?
Au2 Au1 3.0942(5) 4 ?
Au2 Au3 3.2467(5) 4 ?
Au3 C2 1.999(8) 6_565 ?
Au3 C4 1.993(8) . ?
Au3 Au4 3.1219(4) 2 ?
Au3 Au2 3.2469(5) 4_545 ?
Au4 C3 1.994(9) . ?
Au4 C34 1.992(8) 3_455 ?
Au4 Au3 3.1219(4) 2 ?
Cd1 N10 2.308(7) . ?
Cd1 N7 2.331(7) . ?
Cd1 N12 2.350(7) . ?
Cd1 N9 2.353(7) . ?
Cd1 N11 2.366(7) . ?
Cd1 N8 2.369(7) . ?
Cd2 N5 2.291(7) . ?
Cd2 N6 2.304(7) . ?
Cd2 N3 2.333(7) . ?
Cd2 N2 2.335(8) . ?
Cd2 N4 2.351(8) . ?
Cd2 N1 2.405(7) . ?
N1 C1 1.156(11) . ?
N2 C2 1.139(11) . ?
N3 C3 1.141(11) . ?
N4 C4 1.141(11) . ?
N5 C5 1.340(10) . ?
N5 C9 1.344(11) . ?
N6 C12 1.327(10) . ?
N6 C16 1.355(11) . ?
N7 C19 1.161(11) . ?
N8 C20 1.331(10) . ?
N8 C24 1.352(11) . ?
N9 C27 1.332(11) . ?
N9 C31 1.338(12) . ?
N10 C34 1.141(11) . ?
N11 C35 1.153(11) . ?
N12 C36 1.155(11) . ?
C2 Au3 1.999(8) 6_566 ?
C5 C6 1.386(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(12) . ?
C7 C10 1.519(11) . ?
C8 C9 1.385(12) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.512(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.362(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.413(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(13) . ?
C14 C17 1.536(15) . ?
C15 C16 1.385(13) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.42(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.398(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(12) . ?
C22 C25 1.513(13) . ?
C23 C24 1.372(12) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.519(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.404(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(16) . ?
C29 C32 1.527(14) . ?
C30 C31 1.394(12) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.500(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Au4 1.992(8) 3_545 ?
C35 Au2 1.985(8) 1_545 ?

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
C19 Au1 C1 176.0(3) . . ?
C19 Au1 Au2 98.5(2) . 4_545 ?
C1 Au1 Au2 84.5(3) . 4_545 ?
C36 Au2 C35 175.5(3) . 1_565 ?
C36 Au2 Au1 89.6(3) . 4 ?
C35 Au2 Au1 89.3(2) 1_565 4 ?
C36 Au2 Au3 101.3(2) . 4 ?
C35 Au2 Au3 82.6(2) 1_565 4 ?
Au1 Au2 Au3 134.949(12) 4 4 ?
C4 Au3 C2 177.6(3) . 6_565 ?
C4 Au3 Au4 99.6(2) . 2 ?
C2 Au3 Au4 81.6(2) 6_565 2 ?
C4 Au3 Au2 82.5(2) . 4_545 ?
C2 Au3 Au2 98.5(2) 6_565 4_545 ?
Au4 Au3 Au2 130.326(12) 2 4_545 ?
C34 Au4 C3 176.1(3) 3_455 . ?
C34 Au4 Au3 90.3(2) 3_455 2 ?
C3 Au4 Au3 93.2(2) . 2 ?
N10 Cd1 N7 97.0(3) . . ?
N10 Cd1 N12 95.5(2) . . ?
N7 Cd1 N12 92.5(2) . . ?
N10 Cd1 N9 91.6(3) . . ?
N7 Cd1 N9 171.4(3) . . ?
N12 Cd1 N9 85.4(2) . . ?
N10 Cd1 N11 83.5(3) . . ?
N7 Cd1 N11 92.4(2) . . ?
N12 Cd1 N11 175.1(2) . . ?
N9 Cd1 N11 89.8(2) . . ?
N10 Cd1 N8 172.4(2) . . ?
N7 Cd1 N8 80.1(2) . . ?
N12 Cd1 N8 91.6(2) . . ?
N9 Cd1 N8 91.6(3) . . ?
N11 Cd1 N8 89.6(3) . . ?
N5 Cd2 N6 169.9(2) . . ?
N5 Cd2 N3 86.6(2) . . ?
N6 Cd2 N3 103.2(2) . . ?
N5 Cd2 N2 89.9(2) . . ?
N6 Cd2 N2 87.9(2) . . ?
N3 Cd2 N2 89.4(3) . . ?
N5 Cd2 N4 90.9(3) . . ?
N6 Cd2 N4 91.8(2) . . ?
N3 Cd2 N4 87.9(3) . . ?
N2 Cd2 N4 177.1(3) . . ?
N5 Cd2 N1 86.9(2) . . ?
N6 Cd2 N1 83.8(2) . . ?
N3 Cd2 N1 167.6(3) . . ?
N2 Cd2 N1 101.1(3) . . ?
N4 Cd2 N1 81.7(3) . . ?
C1 N1 Cd2 147.4(6) . . ?
C2 N2 Cd2 175.1(7) . . ?
C3 N3 Cd2 165.0(7) . . ?
C4 N4 Cd2 158.2(7) . . ?
C5 N5 C9 117.8(7) . . ?
C5 N5 Cd2 120.9(5) . . ?
C9 N5 Cd2 120.7(5) . . ?
C12 N6 C16 116.7(7) . . ?
C12 N6 Cd2 117.8(5) . . ?
C16 N6 Cd2 125.2(5) . . ?
C19 N7 Cd1 155.8(7) . . ?
C20 N8 C24 118.1(7) . . ?
C20 N8 Cd1 122.2(6) . . ?
C24 N8 Cd1 119.4(5) . . ?
C27 N9 C31 117.5(8) . . ?
C27 N9 Cd1 124.5(6) . . ?
C31 N9 Cd1 117.8(6) . . ?
C34 N10 Cd1 152.4(7) . . ?
C35 N11 Cd1 161.0(7) . . ?
C36 N12 Cd1 164.9(7) . . ?
N1 C1 Au1 174.7(7) . . ?
N2 C2 Au3 179.0(8) . 6_566 ?
N3 C3 Au4 179.0(8) . . ?
N4 C4 Au3 177.6(8) . . ?
N5 C5 C6 123.1(8) . . ?
N5 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C7 119.5(8) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 117.0(8) . . ?
C6 C7 C10 120.9(8) . . ?
C8 C7 C10 122.1(8) . . ?
C9 C8 C7 120.4(8) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N5 C9 C8 122.0(7) . . ?
N5 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C11 C10 C7 111.0(7) . . ?
C11 C10 H10A 109.4 . . ?
C7 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C7 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 C13 124.9(8) . . ?
N6 C12 H12 117.6 . . ?
C13 C12 H12 117.6 . . ?
C12 C13 C14 118.8(8) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 117.3(9) . . ?
C15 C14 C17 122.0(9) . . ?
C13 C14 C17 120.6(8) . . ?
C16 C15 C14 118.8(8) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
N6 C16 C15 123.3(7) . . ?
N6 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C18 C17 C14 112.9(15) . . ?
C18 C17 H17A 109.0 . . ?
C14 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C14 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 Au1 178.1(8) . . ?
N8 C20 C21 123.2(8) . . ?
N8 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C22 C21 C20 119.0(8) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 117.1(8) . . ?
C21 C22 C25 122.7(8) . . ?
C23 C22 C25 120.2(8) . . ?
C24 C23 C22 120.5(7) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
N8 C24 C23 122.2(7) . . ?
N8 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C22 C25 C26 115.4(8) . . ?
C22 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
C22 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N9 C27 C28 122.5(9) . . ?
N9 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C29 C28 C27 119.6(9) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 118.3(8) . . ?
C28 C29 C32 126.1(10) . . ?
C30 C29 C32 115.7(10) . . ?
C31 C30 C29 118.1(10) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
N9 C31 C30 124.0(9) . . ?
N9 C31 H31 118.0 . . ?
C30 C31 H31 118.0 . . ?
C33 C32 C29 115.8(11) . . ?
C33 C32 H32A 108.3 . . ?
C29 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
C29 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N10 C34 Au4 176.5(8) . 3_545 ?
N11 C35 Au2 178.3(7) . 1_545 ?
N12 C36 Au2 174.6(8) . . ?

_refine_diff_density_max         8.721
_refine_diff_density_min         -4.458
_refine_diff_density_rms         0.450

####################################################################### 
# 
# 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_35lut-298K
_database_code_depnum_ccdc_archive 'CCDC 1448319'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H18 Au2 Cd N6'
_chemical_formula_weight         824.72

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   15.2393(13)
_cell_length_b                   9.1490(8)
_cell_length_c                   15.5747(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2171.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_measurement_reflns_used    4214
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.82

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    14.463
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.0870
_exptl_absorpt_correction_T_max  0.1227
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         29.91
_reflns_number_total             5959
_reflns_number_gt                4674
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(7)
_refine_ls_number_reflns         5959
_refine_ls_number_parameters     248
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_restrained_S_all      0.889
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.99801(4) 0.67824(6) 0.72740(4) 0.02351(10) Uani 1 1 d . . .
Au1 Au 1.232750(17) 0.61644(4) 0.990914(18) 0.03238(8) Uani 1 1 d . . .
Au2 Au 0.768553(17) 0.72418(4) 0.464193(18) 0.03430(8) Uani 1 1 d . . .
N1 N 1.0924(5) 0.6082(9) 0.8443(5) 0.040(2) Uani 1 1 d . . .
N2 N 0.8784(5) 0.6946(9) 0.8247(5) 0.040(2) Uani 1 1 d . . .
N3 N 0.9078(5) 0.7521(10) 0.6105(5) 0.039(2) Uani 1 1 d . . .
N4 N 1.1207(4) 0.6537(10) 0.6309(5) 0.0391(19) Uani 1 1 d . . .
N5 N 1.0280(4) 0.9217(7) 0.7592(4) 0.0262(14) Uani 1 1 d . . .
N6 N 0.9464(4) 0.4458(8) 0.6913(4) 0.0345(16) Uani 1 1 d . . .
C1 C 1.1429(6) 0.6089(10) 0.8981(6) 0.035(2) Uani 1 1 d . . .
C2 C 0.8236(5) 0.7070(11) 0.8757(6) 0.034(2) Uani 1 1 d . . .
C3 C 0.8582(5) 0.7456(11) 0.5563(6) 0.036(2) Uani 1 1 d . . .
C4 C 1.1749(5) 0.6386(10) 0.5814(6) 0.032(2) Uani 1 1 d . . .
C5 C 0.9890(5) 0.9903(10) 0.8249(5) 0.0300(17) Uani 1 1 d . . .
H5 H 0.9464 0.9400 0.8559 0.036 Uiso 1 1 calc R . .
C6 C 1.0085(6) 1.1305(11) 0.8491(5) 0.038(2) Uani 1 1 d . . .
C7 C 1.0728(6) 1.2056(10) 0.8031(7) 0.042(2) Uani 1 1 d . . .
H7 H 1.0878 1.3006 0.8183 0.051 Uiso 1 1 calc R . .
C8 C 1.1144(5) 1.1375(10) 0.7341(6) 0.0366(19) Uani 1 1 d . . .
C9 C 1.0883(5) 0.9963(9) 0.7160(5) 0.0328(18) Uani 1 1 d . . .
H9 H 1.1151 0.9497 0.6698 0.039 Uiso 1 1 calc R . .
C10 C 0.9618(7) 1.2047(12) 0.9230(6) 0.052(3) Uani 1 1 d . . .
H10A H 0.9028 1.1685 0.9269 0.078 Uiso 1 1 calc R . .
H10B H 0.9607 1.3084 0.9135 0.078 Uiso 1 1 calc R . .
H10C H 0.9923 1.1843 0.9756 0.078 Uiso 1 1 calc R . .
C11 C 1.1841(6) 1.2115(13) 0.6831(8) 0.058(3) Uani 1 1 d . . .
H11A H 1.2404 1.1904 0.7077 0.087 Uiso 1 1 calc R . .
H11B H 1.1743 1.3151 0.6837 0.087 Uiso 1 1 calc R . .
H11C H 1.1824 1.1766 0.6250 0.087 Uiso 1 1 calc R . .
C12 C 0.9797(6) 0.3787(11) 0.6227(6) 0.039(2) Uani 1 1 d . . .
H12 H 1.0219 0.4272 0.5903 0.047 Uiso 1 1 calc R . .
C13 C 0.9542(6) 0.2402(10) 0.5980(5) 0.035(2) Uani 1 1 d . . .
C14 C 0.8901(6) 0.1708(11) 0.6463(6) 0.039(2) Uani 1 1 d . . .
H14 H 0.8716 0.0774 0.6311 0.047 Uiso 1 1 calc R . .
C15 C 0.8536(5) 0.2392(9) 0.7171(6) 0.0326(19) Uani 1 1 d . . .
C16 C 0.8843(5) 0.3779(10) 0.7367(6) 0.0337(18) Uani 1 1 d . . .
H16 H 0.8604 0.4260 0.7838 0.040 Uiso 1 1 calc R . .
C17 C 0.9940(7) 0.1658(12) 0.5207(6) 0.057(3) Uani 1 1 d . . .
H17A H 0.9511 0.1034 0.4944 0.085 Uiso 1 1 calc R . .
H17B H 1.0435 0.1084 0.5384 0.085 Uiso 1 1 calc R . .
H17C H 1.0128 0.2383 0.4801 0.085 Uiso 1 1 calc R . .
C18 C 0.7839(5) 0.1671(13) 0.7710(7) 0.051(3) Uani 1 1 d . . .
H18A H 0.7959 0.1846 0.8306 0.076 Uiso 1 1 calc R . .
H18B H 0.7839 0.0639 0.7601 0.076 Uiso 1 1 calc R . .
H18C H 0.7276 0.2071 0.7565 0.076 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N5 2.327(6) . ?
Cd1 N6 2.337(8) . ?
Cd1 N2 2.376(7) . ?
Cd1 N3 2.379(8) . ?
Cd1 N1 2.407(8) . ?
Cd1 N4 2.409(7) . ?
Au1 C1 1.992(9) . ?
Au1 C4 2.002(9) 4_755 ?
Au1 Au2 3.1440(6) 2_765 ?
Au2 C2 1.974(9) 4_654 ?
Au2 C3 1.990(9) . ?
Au2 Au1 3.1440(6) 2_764 ?
N1 C1 1.138(11) . ?
N2 C2 1.157(11) . ?
N3 C3 1.136(11) . ?
N4 C4 1.139(10) . ?
N5 C9 1.329(10) . ?
N5 C5 1.340(10) . ?
N6 C12 1.332(11) . ?
N6 C16 1.335(10) . ?
C2 Au2 1.974(8) 4_655 ?
C4 Au1 2.002(8) 4_754 ?
C5 C6 1.370(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(14) . ?
C6 C10 1.514(13) . ?
C7 C8 1.395(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.380(12) . ?
C8 C11 1.489(13) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.381(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(13) . ?
C13 C17 1.510(13) . ?
C14 C15 1.384(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(12) . ?
C15 C18 1.505(13) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cd1 N6 171.4(2) . . ?
N5 Cd1 N2 87.4(3) . . ?
N6 Cd1 N2 87.3(3) . . ?
N5 Cd1 N3 90.3(3) . . ?
N6 Cd1 N3 83.1(3) . . ?
N2 Cd1 N3 91.5(3) . . ?
N5 Cd1 N1 88.7(2) . . ?
N6 Cd1 N1 98.1(3) . . ?
N2 Cd1 N1 89.6(3) . . ?
N3 Cd1 N1 178.4(3) . . ?
N5 Cd1 N4 94.0(3) . . ?
N6 Cd1 N4 91.5(3) . . ?
N2 Cd1 N4 178.0(3) . . ?
N3 Cd1 N4 89.9(3) . . ?
N1 Cd1 N4 89.0(3) . . ?
C1 Au1 C4 175.9(4) . 4_755 ?
C1 Au1 Au2 82.3(3) . 2_765 ?
C4 Au1 Au2 101.4(3) 4_755 2_765 ?
C2 Au2 C3 177.8(4) 4_654 . ?
C2 Au2 Au1 90.5(3) 4_654 2_764 ?
C3 Au2 Au1 90.4(3) . 2_764 ?
C1 N1 Cd1 163.7(8) . . ?
C2 N2 Cd1 175.7(7) . . ?
C3 N3 Cd1 160.0(8) . . ?
C4 N4 Cd1 175.5(7) . . ?
C9 N5 C5 116.9(7) . . ?
C9 N5 Cd1 121.3(5) . . ?
C5 N5 Cd1 121.6(5) . . ?
C12 N6 C16 118.8(8) . . ?
C12 N6 Cd1 118.9(6) . . ?
C16 N6 Cd1 122.3(6) . . ?
N1 C1 Au1 178.1(9) . . ?
N2 C2 Au2 178.6(9) . 4_655 ?
N3 C3 Au2 176.8(9) . . ?
N4 C4 Au1 177.7(8) . 4_754 ?
N5 C5 C6 123.5(8) . . ?
N5 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C5 C6 C7 118.2(8) . . ?
C5 C6 C10 121.8(9) . . ?
C7 C6 C10 120.0(9) . . ?
C6 C7 C8 119.7(8) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 116.4(8) . . ?
C9 C8 C11 121.5(9) . . ?
C7 C8 C11 122.2(9) . . ?
N5 C9 C8 125.2(8) . . ?
N5 C9 H9 117.4 . . ?
C8 C9 H9 117.4 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 C13 122.6(9) . . ?
N6 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C14 117.8(8) . . ?
C12 C13 C17 121.6(9) . . ?
C14 C13 C17 120.6(9) . . ?
C15 C14 C13 120.5(9) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 117.0(8) . . ?
C14 C15 C18 122.0(8) . . ?
C16 C15 C18 121.0(8) . . ?
N6 C16 C15 123.2(8) . . ?
N6 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        29.91
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.859
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.169
####################################################################### 
# 
# 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_35lut-180K
_database_code_depnum_ccdc_archive 'CCDC 1448320'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H18 Au2 Cd N6'
_chemical_formula_weight         824.72

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   15.210(3)
_cell_length_b                   9.1078(14)
_cell_length_c                   15.634(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2165.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    180
_cell_measurement_reflns_used    5195
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      30.27

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    14.501
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.0867
_exptl_absorpt_correction_T_max  0.1223
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13827
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         28.28
_reflns_number_total             3985
_reflns_number_gt                3575
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.033(7)
_refine_ls_number_reflns         3985
_refine_ls_number_parameters     248
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0531
_refine_ls_wR_factor_gt          0.0511
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.005
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.49812(4) 0.32039(5) 0.68310(4) 0.01274(9) Uani 1 1 d . . .
Au1 Au 0.269129(18) 0.27493(3) 0.419647(16) 0.01992(7) Uani 1 1 d . . .
Au2 Au 0.732456(17) 0.38332(3) 0.946998(15) 0.01831(7) Uani 1 1 d . . .
N1 N 0.4086(5) 0.2439(8) 0.5653(4) 0.0221(15) Uani 1 1 d . . .
N2 N 0.6213(4) 0.3443(7) 0.5869(4) 0.0220(15) Uani 1 1 d . . .
N3 N 0.5913(5) 0.3905(7) 0.7986(5) 0.0227(16) Uani 1 1 d . . .
N4 N 0.3786(5) 0.3032(7) 0.7797(4) 0.0246(16) Uani 1 1 d . . .
N5 N 0.5277(4) 0.0759(6) 0.7150(4) 0.0182(13) Uani 1 1 d . . .
N6 N 0.4463(4) 0.5537(6) 0.6462(4) 0.0182(13) Uani 1 1 d . . .
C1 C 0.3576(5) 0.2537(8) 0.5118(5) 0.0198(17) Uani 1 1 d . . .
C2 C 0.6745(5) 0.3620(8) 0.5374(5) 0.0183(17) Uani 1 1 d . . .
C3 C 0.6418(6) 0.3906(8) 0.8537(5) 0.0206(17) Uani 1 1 d . . .
C4 C 0.3244(5) 0.2941(9) 0.8309(5) 0.0196(17) Uani 1 1 d . . .
C5 C 0.4891(5) 0.0064(8) 0.7811(4) 0.0153(14) Uani 1 1 d . . .
H5 H 0.4459 0.0583 0.8130 0.018 Uiso 1 1 calc R . .
C6 C 0.5085(5) -0.1363(8) 0.8057(5) 0.0200(16) Uani 1 1 d . . .
C7 C 0.5725(6) -0.2105(8) 0.7589(5) 0.0231(18) Uani 1 1 d . . .
H7 H 0.5876 -0.3083 0.7742 0.028 Uiso 1 1 calc R . .
C8 C 0.6147(5) -0.1435(8) 0.6901(5) 0.0241(17) Uani 1 1 d . . .
C9 C 0.5894(5) 0.0002(8) 0.6713(4) 0.0183(15) Uani 1 1 d . . .
H9 H 0.6175 0.0480 0.6247 0.022 Uiso 1 1 calc R . .
C10 C 0.4606(6) -0.2092(9) 0.8793(5) 0.0292(18) Uani 1 1 d . . .
H10A H 0.4541 -0.3143 0.8675 0.044 Uiso 1 1 calc R . .
H10B H 0.4024 -0.1646 0.8860 0.044 Uiso 1 1 calc R . .
H10C H 0.4945 -0.1960 0.9321 0.044 Uiso 1 1 calc R . .
C11 C 0.6835(6) -0.2184(10) 0.6371(7) 0.039(2) Uani 1 1 d . . .
H11A H 0.6674 -0.3216 0.6289 0.059 Uiso 1 1 calc R . .
H11B H 0.7404 -0.2127 0.6664 0.059 Uiso 1 1 calc R . .
H11C H 0.6878 -0.1698 0.5813 0.059 Uiso 1 1 calc R . .
C12 C 0.3836(5) 0.6225(8) 0.6920(5) 0.0214(16) Uani 1 1 d . . .
H12 H 0.3589 0.5731 0.7398 0.026 Uiso 1 1 calc R . .
C13 C 0.3537(5) 0.7615(7) 0.6723(5) 0.0205(16) Uani 1 1 d . . .
C14 C 0.3898(5) 0.8293(8) 0.6030(5) 0.0220(17) Uani 1 1 d . . .
H14 H 0.3703 0.9252 0.5883 0.026 Uiso 1 1 calc R . .
C15 C 0.4543(6) 0.7629(8) 0.5527(5) 0.0240(18) Uani 1 1 d . . .
C16 C 0.4791(5) 0.6224(9) 0.5773(5) 0.0217(16) Uani 1 1 d . . .
H16 H 0.5214 0.5723 0.5436 0.026 Uiso 1 1 calc R . .
C17 C 0.2841(5) 0.8352(10) 0.7270(6) 0.0279(18) Uani 1 1 d . . .
H17A H 0.2813 0.9399 0.7129 0.042 Uiso 1 1 calc R . .
H17B H 0.2991 0.8235 0.7876 0.042 Uiso 1 1 calc R . .
H17C H 0.2268 0.7897 0.7159 0.042 Uiso 1 1 calc R . .
C18 C 0.4949(6) 0.8356(10) 0.4766(6) 0.036(2) Uani 1 1 d . . .
H18A H 0.5504 0.8819 0.4933 0.054 Uiso 1 1 calc R . .
H18B H 0.4547 0.9105 0.4543 0.054 Uiso 1 1 calc R . .
H18C H 0.5061 0.7620 0.4322 0.054 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N5 2.326(6) . ?
Cd1 N6 2.338(6) . ?
Cd1 N4 2.369(6) . ?
Cd1 N3 2.383(7) . ?
Cd1 N1 2.394(7) . ?
Cd1 N2 2.411(7) . ?
Au1 C1 1.980(8) . ?
Au1 C4 1.995(8) 4_554 ?
Au1 Au2 3.1419(6) 2_664 ?
Au2 C3 2.008(9) . ?
Au2 C2 2.010(8) 4_655 ?
Au2 Au1 3.1419(6) 2_665 ?
N1 C1 1.145(10) . ?
N2 C2 1.132(10) . ?
N3 C3 1.154(11) . ?
N4 C4 1.151(10) . ?
N5 C5 1.347(9) . ?
N5 C9 1.351(9) . ?
N6 C16 1.342(9) . ?
N6 C12 1.347(10) . ?
C2 Au2 2.010(8) 4_654 ?
C4 Au1 1.995(8) 4 ?
C5 C6 1.387(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(12) . ?
C6 C10 1.515(11) . ?
C7 C8 1.393(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(10) . ?
C8 C11 1.500(12) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.380(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(11) . ?
C13 C17 1.518(11) . ?
C14 C15 1.395(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(11) . ?
C15 C18 1.495(11) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cd1 N6 171.1(2) . . ?
N5 Cd1 N4 87.0(2) . . ?
N6 Cd1 N4 87.6(2) . . ?
N5 Cd1 N3 88.8(2) . . ?
N6 Cd1 N3 98.2(2) . . ?
N4 Cd1 N3 89.5(3) . . ?
N5 Cd1 N1 89.8(2) . . ?
N6 Cd1 N1 83.3(2) . . ?
N4 Cd1 N1 92.0(3) . . ?
N3 Cd1 N1 177.9(3) . . ?
N5 Cd1 N2 94.0(2) . . ?
N6 Cd1 N2 91.5(2) . . ?
N4 Cd1 N2 178.3(3) . . ?
N3 Cd1 N2 89.2(2) . . ?
N1 Cd1 N2 89.3(2) . . ?
C1 Au1 C4 177.3(3) . 4_554 ?
C1 Au1 Au2 90.2(2) . 2_664 ?
C4 Au1 Au2 90.1(2) 4_554 2_664 ?
C3 Au2 C2 176.0(3) . 4_655 ?
C3 Au2 Au1 82.1(2) . 2_665 ?
C2 Au2 Au1 101.3(2) 4_655 2_665 ?
C1 N1 Cd1 157.7(7) . . ?
C2 N2 Cd1 174.2(6) . . ?
C3 N3 Cd1 164.1(6) . . ?
C4 N4 Cd1 175.6(7) . . ?
C5 N5 C9 116.8(6) . . ?
C5 N5 Cd1 122.1(5) . . ?
C9 N5 Cd1 121.0(5) . . ?
C16 N6 C12 118.2(6) . . ?
C16 N6 Cd1 119.8(5) . . ?
C12 N6 Cd1 122.0(5) . . ?
N1 C1 Au1 178.9(7) . . ?
N2 C2 Au2 177.0(7) . 4_654 ?
N3 C3 Au2 177.4(7) . . ?
N4 C4 Au1 179.1(7) . 4 ?
N5 C5 C6 124.1(7) . . ?
N5 C5 H5 117.9 . . ?
C6 C5 H5 117.9 . . ?
C5 C6 C7 117.3(7) . . ?
C5 C6 C10 121.3(7) . . ?
C7 C6 C10 121.5(7) . . ?
C6 C7 C8 121.0(7) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 116.5(7) . . ?
C7 C8 C11 123.3(7) . . ?
C9 C8 C11 120.2(8) . . ?
N5 C9 C8 124.3(7) . . ?
N5 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 C13 122.8(7) . . ?
N6 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C14 C13 C12 117.4(8) . . ?
C14 C13 C17 121.9(7) . . ?
C12 C13 C17 120.7(7) . . ?
C13 C14 C15 122.3(7) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 115.8(7) . . ?
C16 C15 C18 121.1(8) . . ?
C14 C15 C18 123.2(7) . . ?
N6 C16 C15 123.5(7) . . ?
N6 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.033
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.172
####################################################################### 
# 
# 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_35lut-90K
_database_code_depnum_ccdc_archive 'CCDC 1448321'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H18 Au2 Cd N6'
_chemical_formula_weight         824.72

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   15.1496(19)
_cell_length_b                   9.0705(11)
_cell_length_c                   15.6694(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2153.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    6272
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      30.61

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    14.586
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.0861
_exptl_absorpt_correction_T_max  0.1214
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13670
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         28.28
_reflns_number_total             4886
_reflns_number_gt                4437
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.031(5)
_refine_ls_number_reflns         4886
_refine_ls_number_parameters     248
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0473
_refine_ls_wR_factor_gt          0.0456
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_restrained_S_all      0.869
_refine_ls_shift/su_max          0.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.99825(3) 0.81975(5) 0.88490(3) 0.00697(7) Uani 1 1 d . . .
Au1 Au 1.232266(14) 0.88292(2) 1.148960(12) 0.00994(5) Uani 1 1 d . . .
Au2 Au 0.769490(14) 0.77480(3) 0.621466(12) 0.01108(5) Uani 1 1 d . . .
N1 N 1.0914(4) 0.8893(5) 1.0004(3) 0.0113(12) Uani 1 1 d . . .
N2 N 0.8773(4) 0.8043(6) 0.9820(3) 0.0126(11) Uani 1 1 d . . .
N3 N 0.9087(4) 0.7417(6) 0.7686(3) 0.0149(12) Uani 1 1 d . . .
N4 N 1.1207(4) 0.8442(6) 0.7902(3) 0.0142(11) Uani 1 1 d . . .
N5 N 1.0292(3) 0.5748(5) 0.9179(3) 0.0108(10) Uani 1 1 d . . .
N6 N 0.9460(3) 1.0521(5) 0.8482(3) 0.0106(11) Uani 1 1 d . . .
C1 C 1.1422(5) 0.8902(6) 1.0559(4) 0.0111(13) Uani 1 1 d . . .
C2 C 0.8234(4) 0.7919(7) 1.0326(4) 0.0115(13) Uani 1 1 d . . .
C3 C 0.8593(4) 0.7518(7) 0.7145(4) 0.0134(14) Uani 1 1 d . . .
C4 C 1.1750(4) 0.8598(7) 0.7394(4) 0.0123(13) Uani 1 1 d . . .
C5 C 0.9891(4) 0.5045(7) 0.9833(3) 0.0094(11) Uani 1 1 d . . .
H5 H 0.9445 0.5561 1.0137 0.011 Uiso 1 1 calc R . .
C6 C 1.0086(4) 0.3622(7) 1.0086(4) 0.0126(13) Uani 1 1 d . . .
C7 C 1.0732(5) 0.2875(7) 0.9617(4) 0.0151(14) Uani 1 1 d . . .
H7 H 1.0892 0.1898 0.9771 0.018 Uiso 1 1 calc R . .
C8 C 1.1141(4) 0.3550(7) 0.8926(4) 0.0162(13) Uani 1 1 d . . .
C9 C 1.0890(4) 0.4972(6) 0.8733(4) 0.0120(12) Uani 1 1 d . . .
H9 H 1.1156 0.5433 0.8253 0.014 Uiso 1 1 calc R . .
C10 C 0.9591(5) 0.2896(7) 1.0811(4) 0.0208(15) Uani 1 1 d . . .
H10A H 0.9982 0.2797 1.1306 0.031 Uiso 1 1 calc R . .
H10B H 0.9389 0.1918 1.0631 0.031 Uiso 1 1 calc R . .
H10C H 0.9080 0.3503 1.0966 0.031 Uiso 1 1 calc R . .
C11 C 1.1828(5) 0.2767(8) 0.8406(5) 0.0243(16) Uani 1 1 d . . .
H11A H 1.1740 0.1700 0.8452 0.036 Uiso 1 1 calc R . .
H11B H 1.2416 0.3024 0.8619 0.036 Uiso 1 1 calc R . .
H11C H 1.1776 0.3067 0.7807 0.036 Uiso 1 1 calc R . .
C12 C 0.9783(4) 1.1224(7) 0.7795(4) 0.0133(13) Uani 1 1 d . . .
H12 H 1.0211 1.0726 0.7458 0.016 Uiso 1 1 calc R . .
C13 C 0.9534(4) 1.2623(7) 0.7546(4) 0.0127(12) Uani 1 1 d . . .
C14 C 0.8890(4) 1.3325(7) 0.8042(4) 0.0138(13) Uani 1 1 d . . .
H14 H 0.8697 1.4288 0.7892 0.017 Uiso 1 1 calc R . .
C15 C 0.8533(4) 1.2628(6) 0.8748(4) 0.0118(12) Uani 1 1 d . . .
C16 C 0.8837(4) 1.1221(6) 0.8947(4) 0.0095(11) Uani 1 1 d . . .
H16 H 0.8595 1.0732 0.9429 0.011 Uiso 1 1 calc R . .
C17 C 0.9945(5) 1.3373(7) 0.6780(4) 0.0204(14) Uani 1 1 d . . .
H17A H 1.0304 1.2660 0.6463 0.031 Uiso 1 1 calc R . .
H17B H 1.0319 1.4189 0.6973 0.031 Uiso 1 1 calc R . .
H17C H 0.9478 1.3756 0.6408 0.031 Uiso 1 1 calc R . .
C18 C 0.7835(4) 1.3354(8) 0.9292(4) 0.0160(13) Uani 1 1 d . . .
H18A H 0.7893 1.3013 0.9883 0.024 Uiso 1 1 calc R . .
H18B H 0.7249 1.3095 0.9074 0.024 Uiso 1 1 calc R . .
H18C H 0.7911 1.4427 0.9272 0.024 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N6 2.323(5) . ?
Cd1 N5 2.329(5) . ?
Cd1 N3 2.380(5) . ?
Cd1 N1 2.380(6) . ?
Cd1 N2 2.386(5) . ?
Cd1 N4 2.386(6) . ?
Au1 C1 1.998(7) . ?
Au1 C4 2.007(7) 4_755 ?
Au1 Au2 3.1345(5) 2_775 ?
Au2 C2 1.985(6) 4_654 ?
Au2 C3 2.005(7) . ?
Au2 Au1 3.1345(5) 2_774 ?
N1 C1 1.161(8) . ?
N2 C2 1.144(8) . ?
N3 C3 1.134(8) . ?
N4 C4 1.153(8) . ?
N5 C9 1.342(7) . ?
N5 C5 1.352(7) . ?
N6 C12 1.344(8) . ?
N6 C16 1.351(8) . ?
C2 Au2 1.985(6) 4_655 ?
C4 Au1 2.007(7) 4_754 ?
C5 C6 1.382(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(9) . ?
C6 C10 1.512(8) . ?
C7 C8 1.389(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(8) . ?
C8 C11 1.501(10) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.380(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(9) . ?
C13 C17 1.514(8) . ?
C14 C15 1.385(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(8) . ?
C15 C18 1.509(8) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Cd1 N5 171.47(18) . . ?
N6 Cd1 N3 83.49(18) . . ?
N5 Cd1 N3 90.05(18) . . ?
N6 Cd1 N1 98.59(17) . . ?
N5 Cd1 N1 87.98(17) . . ?
N3 Cd1 N1 177.7(2) . . ?
N6 Cd1 N2 87.12(18) . . ?
N5 Cd1 N2 87.54(17) . . ?
N3 Cd1 N2 91.91(19) . . ?
N1 Cd1 N2 89.2(2) . . ?
N6 Cd1 N4 91.51(18) . . ?
N5 Cd1 N4 94.02(18) . . ?
N3 Cd1 N4 89.7(2) . . ?
N1 Cd1 N4 89.31(19) . . ?
N2 Cd1 N4 177.8(2) . . ?
C1 Au1 C4 175.6(3) . 4_755 ?
C1 Au1 Au2 82.03(17) . 2_775 ?
C4 Au1 Au2 101.91(18) 4_755 2_775 ?
C2 Au2 C3 177.3(3) 4_654 . ?
C2 Au2 Au1 90.75(18) 4_654 2_774 ?
C3 Au2 Au1 90.51(19) . 2_774 ?
C1 N1 Cd1 164.6(5) . . ?
C2 N2 Cd1 175.0(5) . . ?
C3 N3 Cd1 157.5(5) . . ?
C4 N4 Cd1 174.5(5) . . ?
C9 N5 C5 116.8(5) . . ?
C9 N5 Cd1 121.4(4) . . ?
C5 N5 Cd1 121.9(4) . . ?
C12 N6 C16 117.6(5) . . ?
C12 N6 Cd1 120.3(4) . . ?
C16 N6 Cd1 122.1(4) . . ?
N1 C1 Au1 177.3(6) . . ?
N2 C2 Au2 178.7(6) . 4_655 ?
N3 C3 Au2 177.9(6) . . ?
N4 C4 Au1 178.3(6) . 4_754 ?
N5 C5 C6 124.2(6) . . ?
N5 C5 H5 117.9 . . ?
C6 C5 H5 117.9 . . ?
C5 C6 C7 116.8(6) . . ?
C5 C6 C10 121.1(6) . . ?
C7 C6 C10 122.1(6) . . ?
C8 C7 C6 120.5(6) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 117.4(6) . . ?
C9 C8 C11 121.0(6) . . ?
C7 C8 C11 121.6(6) . . ?
N5 C9 C8 124.2(6) . . ?
N5 C9 H9 117.9 . . ?
C8 C9 H9 117.9 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 C13 124.2(6) . . ?
N6 C12 H12 117.9 . . ?
C13 C12 H12 117.9 . . ?
C12 C13 C14 116.9(6) . . ?
C12 C13 C17 121.6(6) . . ?
C14 C13 C17 121.5(6) . . ?
C15 C14 C13 120.5(6) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 117.9(6) . . ?
C14 C15 C18 121.7(6) . . ?
C16 C15 C18 120.3(5) . . ?
N6 C16 C15 122.8(5) . . ?
N6 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.703
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.171
