# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_ck318sv
_database_code_depnum_ccdc_archive 'CCDC 1059550'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;
_audit_creation_date             2015-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/7
#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C21 H21 N2'
_chemical_formula_sum            'C21 H21 Br N2'
_chemical_formula_weight         381.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9360(5)
_cell_length_b                   17.1639(10)
_cell_length_c                   8.9095(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.527(3)
_cell_angle_gamma                90
_cell_volume                     1824.63(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5137
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.34
_cell_measurement_theta_min      1.71
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.257
_exptl_absorpt_correction_T_max  0.8940
_exptl_absorpt_correction_T_min  0.7159
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED, X-SHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.575
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9675
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.045
_diffrn_reflns_theta_min         1.707
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS pixel detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 100k'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  STADIVARI
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    .
_diffrn_radiation_monochromator  'single reflection optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_type              'Xenocs Genix3D microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2397
_reflns_number_total             3586
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0832P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1519
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C8(H8), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Br1 Br 0.25618(5) 0.86784(3) 0.41189(6) 0.02828(19) Uani 1 1 d . . . . .
N1 N 0.2779(3) 0.6676(2) 0.3651(4) 0.0154(8) Uani 1 1 d . . . . .
N2 N 0.4581(3) 0.6646(2) 0.3503(4) 0.0156(8) Uani 1 1 d . . . . .
C1 C 0.3623(4) 0.6730(3) 0.2712(5) 0.0164(9) Uani 1 1 d . . . . .
H1 H 0.3556 0.6814 0.1660 0.020 Uiso 1 1 calc R . . . .
C2 C 0.3198(4) 0.6570(3) 0.5103(5) 0.0188(10) Uani 1 1 d . . . . .
H2 H 0.2778 0.6522 0.5989 0.023 Uiso 1 1 calc R . . . .
C3 C 0.4319(4) 0.6547(3) 0.5005(5) 0.0197(10) Uani 1 1 d . . . . .
H3 H 0.4841 0.6477 0.5817 0.024 Uiso 1 1 calc R . . . .
C4 C 0.5694(4) 0.6675(3) 0.2889(5) 0.0176(9) Uani 1 1 d . . . . .
C5 C 0.6138(4) 0.6001(3) 0.2281(5) 0.0182(9) Uani 1 1 d . . . . .
C6 C 0.7212(4) 0.6045(3) 0.1699(5) 0.0206(10) Uani 1 1 d . . . . .
H6 H 0.7543 0.5592 0.1285 0.025 Uiso 1 1 calc R . . . .
C7 C 0.7803(4) 0.6748(3) 0.1721(5) 0.0221(10) Uani 1 1 d . . . . .
C8 C 0.7328(4) 0.7406(3) 0.2337(5) 0.0222(10) Uani 1 1 d . . . . .
H8 H 0.7736 0.7881 0.2341 0.027 Uiso 1 1 calc R . . . .
C9 C 0.6262(4) 0.7390(3) 0.2956(5) 0.0187(10) Uani 1 1 d . . . . .
C10 C 0.5758(4) 0.8095(3) 0.3659(5) 0.0198(10) Uani 1 1 d . . . . .
H10A H 0.4991 0.8167 0.3264 0.030 Uiso 1 1 calc GR . . . .
H10B H 0.6208 0.8555 0.3423 0.030 Uiso 1 1 calc GR . . . .
H10C H 0.5746 0.8026 0.4750 0.030 Uiso 1 1 calc GR . . . .
C11 C 0.5481(4) 0.5247(3) 0.2228(6) 0.0253(11) Uani 1 1 d . . . . .
H11A H 0.5192 0.5136 0.3224 0.038 Uiso 1 1 calc GR . . . .
H11B H 0.5971 0.4821 0.1922 0.038 Uiso 1 1 calc GR . . . .
H11C H 0.4853 0.5297 0.1502 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.8950(4) 0.6793(3) 0.1048(6) 0.0280(11) Uani 1 1 d . . . . .
H12A H 0.8871 0.6807 -0.0050 0.042 Uiso 1 1 calc GR . . . .
H12B H 0.9389 0.6334 0.1353 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.9333 0.7265 0.1403 0.042 Uiso 1 1 calc GR . . . .
C13 C 0.1599(4) 0.6815(3) 0.3179(5) 0.0211(10) Uani 1 1 d . . . . .
H13A H 0.1456 0.7383 0.3140 0.025 Uiso 1 1 calc R . . . .
H13B H 0.1464 0.6601 0.2158 0.025 Uiso 1 1 calc R . . . .
C14 C 0.0827(4) 0.6451(3) 0.4215(5) 0.0215(10) Uani 1 1 d . . . . .
C15 C 0.0181(4) 0.6169(3) 0.5053(5) 0.0215(10) Uani 1 1 d . . . . .
C16 C -0.0631(4) 0.5810(3) 0.6011(5) 0.0218(10) Uani 1 1 d . . . . .
C17 C -0.0329(4) 0.5553(3) 0.7445(6) 0.0244(10) Uani 1 1 d . . . . .
H17 H 0.0417 0.5623 0.7820 0.029 Uiso 1 1 calc R . . . .
C18 C -0.1112(5) 0.5198(3) 0.8321(6) 0.0253(11) Uani 1 1 d . . . . .
H18 H -0.0898 0.5011 0.9291 0.030 Uiso 1 1 calc R . . . .
C19 C -0.2217(4) 0.5108(3) 0.7798(5) 0.0215(10) Uani 1 1 d . . . . .
H19 H -0.2758 0.4871 0.8414 0.026 Uiso 1 1 calc R . . . .
C20 C -0.2518(4) 0.5369(3) 0.6360(5) 0.0223(10) Uani 1 1 d . . . . .
H20 H -0.3266 0.5304 0.5989 0.027 Uiso 1 1 calc R . . . .
C21 C -0.1732(4) 0.5723(3) 0.5472(5) 0.0215(10) Uani 1 1 d . . . . .
H21 H -0.1941 0.5906 0.4498 0.026 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
N1 C1 1.330(6) . ?
N1 C2 1.387(6) . ?
N1 C13 1.478(6) . ?
N2 C1 1.334(6) . ?
N2 C3 1.392(6) . ?
N2 C4 1.451(6) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.343(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(7) . ?
C4 C9 1.403(6) . ?
C5 C6 1.396(7) . ?
C5 C11 1.513(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(7) . ?
C7 C8 1.383(7) . ?
C7 C12 1.511(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(7) . ?
C9 C10 1.496(7) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.462(7) . ?
C14 C15 1.190(7) . ?
C15 C16 1.446(7) . ?
C16 C17 1.390(7) . ?
C16 C21 1.396(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(7) . ?
C21 H21 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
C1 N1 C2 109.6(4) . . ?
C1 N1 C13 122.8(4) . . ?
C2 N1 C13 127.2(4) . . ?
C1 N2 C3 108.0(4) . . ?
C1 N2 C4 125.3(4) . . ?
C3 N2 C4 126.7(4) . . ?
N1 C1 N2 108.3(4) . . ?
N1 C1 H1 125.9 . . ?
N2 C1 H1 125.9 . . ?
N1 C2 H2 126.9 . . ?
C3 C2 N1 106.2(4) . . ?
C3 C2 H2 126.9 . . ?
N2 C3 H3 126.0 . . ?
C2 C3 N2 108.0(4) . . ?
C2 C3 H3 126.0 . . ?
C5 C4 N2 118.8(4) . . ?
C5 C4 C9 123.8(4) . . ?
C9 C4 N2 117.4(4) . . ?
C4 C5 C6 117.6(4) . . ?
C4 C5 C11 121.4(4) . . ?
C6 C5 C11 121.0(4) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(5) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C12 120.0(5) . . ?
C8 C7 C6 119.9(5) . . ?
C8 C7 C12 120.1(5) . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.8(5) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C10 121.8(4) . . ?
C8 C9 C4 116.3(4) . . ?
C8 C9 C10 121.9(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.4 . . ?
N1 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 N1 111.3(4) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C15 C14 C13 178.4(5) . . ?
C14 C15 C16 177.3(5) . . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 C21 120.1(4) . . ?
C21 C16 C15 118.8(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(5) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(5) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.3(5) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(5) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.8(4) . . ?
C20 C21 H21 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 0.5(5) . . . . ?
N2 C4 C5 C6 -179.9(4) . . . . ?
N2 C4 C5 C11 0.9(6) . . . . ?
N2 C4 C9 C8 -179.1(4) . . . . ?
N2 C4 C9 C10 1.2(6) . . . . ?
C1 N1 C2 C3 -1.1(5) . . . . ?
C1 N1 C13 C14 159.0(4) . . . . ?
C1 N2 C3 C2 0.3(5) . . . . ?
C1 N2 C4 C5 -84.9(6) . . . . ?
C1 N2 C4 C9 95.4(5) . . . . ?
C2 N1 C1 N2 1.3(5) . . . . ?
C2 N1 C13 C14 -29.4(6) . . . . ?
C3 N2 C1 N1 -1.0(5) . . . . ?
C3 N2 C4 C5 96.8(5) . . . . ?
C3 N2 C4 C9 -82.8(6) . . . . ?
C4 N2 C1 N1 -179.5(4) . . . . ?
C4 N2 C3 C2 178.8(4) . . . . ?
C4 C5 C6 C7 -0.7(7) . . . . ?
C5 C4 C9 C8 1.3(7) . . . . ?
C5 C4 C9 C10 -178.4(4) . . . . ?
C5 C6 C7 C8 0.7(7) . . . . ?
C5 C6 C7 C12 -178.2(4) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
C7 C8 C9 C4 -1.3(7) . . . . ?
C7 C8 C9 C10 178.4(4) . . . . ?
C9 C4 C5 C6 -0.3(7) . . . . ?
C9 C4 C5 C11 -179.5(4) . . . . ?
C11 C5 C6 C7 178.5(4) . . . . ?
C12 C7 C8 C9 179.3(4) . . . . ?
C13 N1 C1 N2 174.1(4) . . . . ?
C13 N1 C2 C3 -173.6(4) . . . . ?
C15 C16 C17 C18 -178.5(5) . . . . ?
C15 C16 C21 C20 178.9(4) . . . . ?
C16 C17 C18 C19 -1.5(8) . . . . ?
C17 C16 C21 C20 -1.0(7) . . . . ?
C17 C18 C19 C20 1.2(7) . . . . ?
C18 C19 C20 C21 -0.8(7) . . . . ?
C19 C20 C21 C16 0.7(7) . . . . ?
C21 C16 C17 C18 1.4(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ck46c
_database_code_depnum_ccdc_archive 'CCDC 1059551'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;
_audit_creation_date             2015-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/7
#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H20 Au Cl N2'
_chemical_formula_sum            'C21 H20 Au Cl N2'
_chemical_formula_weight         532.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   27.2118(10)
_cell_length_b                   10.5894(5)
_cell_length_c                   18.6024(7)
_cell_angle_alpha                90
_cell_angle_beta                 132.759(2)
_cell_angle_gamma                90
_cell_volume                     3935.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9588
_cell_measurement_temperature    200
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      2.04
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.617
_exptl_absorpt_correction_T_max  0.4244
_exptl_absorpt_correction_T_min  0.2480
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-Red & X-Shape'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2048
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.019
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1391
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34765
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.101
_diffrn_reflns_theta_min         2.039
_diffrn_ambient_temperature      200
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1963
_reflns_number_total             3883
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3883
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      0.859
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0943
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C17(H17), C18(H18), C19(H19), C20(H20),
 C21(H21)
2.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.49936(2) 0.74233(5) 0.65425(3) 0.05696(14) Uani 1 1 d . . . . .
Cl1 Cl 0.61404(10) 0.7179(2) 0.75573(16) 0.0518(6) Uani 1 1 d . . . . .
N1 N 0.3527(5) 0.6802(7) 0.5253(7) 0.058(2) Uani 1 1 d . . . . .
N2 N 0.3673(4) 0.8751(7) 0.5105(6) 0.056(2) Uani 1 1 d . . . . .
C1 C 0.4003(5) 0.7663(11) 0.5579(7) 0.058(2) Uani 1 1 d . . . . .
C2 C 0.2908(5) 0.7333(12) 0.4593(8) 0.066(3) Uani 1 1 d . . . . .
H2 H 0.2492 0.6923 0.4255 0.080 Uiso 1 1 calc R . . . .
C3 C 0.3002(5) 0.8559(11) 0.4510(8) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.2662 0.9176 0.4109 0.080 Uiso 1 1 calc R . . . .
C4 C 0.3985(5) 0.9928(9) 0.5227(8) 0.057(3) Uani 1 1 d . . . . .
C5 C 0.4089(5) 1.0207(10) 0.4614(8) 0.061(3) Uani 1 1 d . . . . .
C6 C 0.4386(6) 1.1347(10) 0.4746(9) 0.068(3) Uani 1 1 d . . . . .
H6 H 0.4493 1.1535 0.4366 0.081 Uiso 1 1 calc R . . . .
C7 C 0.4533(5) 1.2227(10) 0.5426(9) 0.071(3) Uani 1 1 d . . . . .
C8 C 0.4422(6) 1.1917(10) 0.6005(9) 0.072(3) Uani 1 1 d . . . . .
H8 H 0.4538 1.2505 0.6485 0.087 Uiso 1 1 calc R . . . .
C9 C 0.4140(5) 1.0752(10) 0.5926(8) 0.063(3) Uani 1 1 d . . . . .
C10 C 0.4039(7) 1.0443(13) 0.6613(11) 0.090(4) Uani 1 1 d . . . . .
H10A H 0.3579 1.0150 0.6232 0.134 Uiso 1 1 calc GR . . . .
H10B H 0.4119 1.1201 0.6982 0.134 Uiso 1 1 calc GR . . . .
H10C H 0.4353 0.9779 0.7068 0.134 Uiso 1 1 calc GR . . . .
C11 C 0.3898(6) 0.9306(11) 0.3839(9) 0.079(3) Uani 1 1 d . . . . .
H11A H 0.4108 0.8484 0.4137 0.118 Uiso 1 1 calc GR . . . .
H11B H 0.4052 0.9637 0.3527 0.118 Uiso 1 1 calc GR . . . .
H11C H 0.3411 0.9207 0.3345 0.118 Uiso 1 1 calc GR . . . .
C12 C 0.4819(7) 1.3510(11) 0.5507(11) 0.097(4) Uani 1 1 d . . . . .
H12A H 0.5056 1.3444 0.5284 0.145 Uiso 1 1 calc GR . . . .
H12B H 0.5130 1.3791 0.6191 0.145 Uiso 1 1 calc GR . . . .
H12C H 0.4454 1.4123 0.5100 0.145 Uiso 1 1 calc GR . . . .
C13 C 0.3660(7) 0.5520(10) 0.5639(9) 0.075(3) Uani 1 1 d . . . . .
H13A H 0.4138 0.5320 0.6031 0.090 Uiso 1 1 calc R . . . .
H13B H 0.3578 0.5485 0.6082 0.090 Uiso 1 1 calc R . . . .
C14 C 0.3254(7) 0.4575(11) 0.4889(10) 0.081(4) Uani 1 1 d . . . . .
C15 C 0.2934(6) 0.3736(11) 0.4335(9) 0.072(3) Uani 1 1 d . . . . .
C16 C 0.2553(5) 0.2718(9) 0.3636(8) 0.066(3) Uani 1 1 d . . . . .
C17 C 0.2698(6) 0.2276(11) 0.3087(9) 0.078(3) Uani 1 1 d . . . . .
H17 H 0.3052 0.2645 0.3170 0.094 Uiso 1 1 calc R . . . .
C18 C 0.2332(8) 0.1323(12) 0.2437(10) 0.093(4) Uani 1 1 d . . . . .
H18 H 0.2429 0.1029 0.2063 0.111 Uiso 1 1 calc R . . . .
C19 C 0.1831(9) 0.0787(13) 0.2318(11) 0.104(5) Uani 1 1 d . . . . .
H19 H 0.1579 0.0125 0.1854 0.125 Uiso 1 1 calc R . . . .
C20 C 0.1675(7) 0.1161(13) 0.2836(11) 0.096(5) Uani 1 1 d . . . . .
H20 H 0.1321 0.0764 0.2741 0.115 Uiso 1 1 calc R . . . .
C21 C 0.2035(6) 0.2125(10) 0.3505(9) 0.077(3) Uani 1 1 d . . . . .
H21 H 0.1933 0.2390 0.3880 0.092 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 Cl1 2.317(2) . ?
Au1 C1 1.995(9) . ?
N1 C1 1.345(12) . ?
N1 C2 1.361(13) . ?
N1 C13 1.462(13) . ?
N2 C1 1.355(13) . ?
N2 C3 1.361(13) . ?
N2 C4 1.438(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.352(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(16) . ?
C4 C9 1.373(15) . ?
C5 C6 1.379(15) . ?
C5 C11 1.499(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(16) . ?
C7 C8 1.341(16) . ?
C7 C12 1.521(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.406(15) . ?
C9 C10 1.514(17) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.440(17) . ?
C14 C15 1.180(16) . ?
C15 C16 1.448(16) . ?
C16 C17 1.401(17) . ?
C16 C21 1.404(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.355(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.35(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.35(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(18) . ?
C21 H21 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
C1 Au1 Cl1 175.3(3) . . ?
C1 N1 C2 110.5(8) . . ?
C1 N1 C13 124.5(10) . . ?
C2 N1 C13 124.7(10) . . ?
C1 N2 C3 109.5(9) . . ?
C1 N2 C4 125.1(8) . . ?
C3 N2 C4 125.5(9) . . ?
N1 C1 Au1 128.2(8) . . ?
N1 C1 N2 105.8(8) . . ?
N2 C1 Au1 126.0(8) . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.6(10) . . ?
C3 C2 H2 126.7 . . ?
N2 C3 H3 126.2 . . ?
C2 C3 N2 107.6(10) . . ?
C2 C3 H3 126.2 . . ?
C5 C4 N2 119.1(9) . . ?
C9 C4 N2 117.9(10) . . ?
C9 C4 C5 122.9(10) . . ?
C4 C5 C6 117.7(10) . . ?
C4 C5 C11 121.9(10) . . ?
C6 C5 C11 120.4(11) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(11) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C12 120.0(12) . . ?
C8 C7 C6 118.8(10) . . ?
C8 C7 C12 121.2(12) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.4(11) . . ?
C9 C8 H8 118.8 . . ?
C4 C9 C8 116.8(11) . . ?
C4 C9 C10 123.2(10) . . ?
C8 C9 C10 120.0(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 N1 113.4(10) . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C15 C14 C13 174.4(14) . . ?
C14 C15 C16 177.6(14) . . ?
C17 C16 C15 121.2(11) . . ?
C17 C16 C21 118.0(10) . . ?
C21 C16 C15 120.8(11) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(13) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(15) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.2(15) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.1(14) . . ?
C21 C20 H20 120.4 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.2(13) . . ?
C20 C21 H21 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 1.0(13) . . . . ?
N2 C4 C5 C6 179.6(9) . . . . ?
N2 C4 C5 C11 -1.3(15) . . . . ?
N2 C4 C9 C8 -177.6(9) . . . . ?
N2 C4 C9 C10 4.0(16) . . . . ?
C1 N1 C2 C3 -0.3(13) . . . . ?
C1 N1 C13 C14 -136.9(11) . . . . ?
C1 N2 C3 C2 -1.4(13) . . . . ?
C1 N2 C4 C5 91.8(13) . . . . ?
C1 N2 C4 C9 -91.0(12) . . . . ?
C2 N1 C1 Au1 -179.6(7) . . . . ?
C2 N1 C1 N2 -0.5(12) . . . . ?
C2 N1 C13 C14 50.7(16) . . . . ?
C3 N2 C1 Au1 -179.7(7) . . . . ?
C3 N2 C1 N1 1.2(12) . . . . ?
C3 N2 C4 C5 -89.3(13) . . . . ?
C3 N2 C4 C9 87.9(13) . . . . ?
C4 N2 C1 Au1 -0.6(15) . . . . ?
C4 N2 C1 N1 -179.8(9) . . . . ?
C4 N2 C3 C2 179.5(10) . . . . ?
C4 C5 C6 C7 -4.5(16) . . . . ?
C5 C4 C9 C8 -0.6(16) . . . . ?
C5 C4 C9 C10 -178.9(11) . . . . ?
C5 C6 C7 C8 4.4(16) . . . . ?
C5 C6 C7 C12 -176.0(10) . . . . ?
C6 C7 C8 C9 -2.3(17) . . . . ?
C7 C8 C9 C4 0.4(16) . . . . ?
C7 C8 C9 C10 178.8(11) . . . . ?
C9 C4 C5 C6 2.6(16) . . . . ?
C9 C4 C5 C11 -178.4(10) . . . . ?
C11 C5 C6 C7 176.4(10) . . . . ?
C12 C7 C8 C9 178.1(10) . . . . ?
C13 N1 C1 Au1 7.1(15) . . . . ?
C13 N1 C1 N2 -173.8(10) . . . . ?
C13 N1 C2 C3 173.0(10) . . . . ?
C15 C16 C17 C18 -179.9(11) . . . . ?
C15 C16 C21 C20 179.8(11) . . . . ?
C16 C17 C18 C19 -0.4(19) . . . . ?
C17 C16 C21 C20 -1.6(15) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C19 C20 C21 C16 0.7(18) . . . . ?
C21 C16 C17 C18 1.4(16) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ck290
_database_code_depnum_ccdc_archive 'CCDC 1059552'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;
_audit_creation_date             2015-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/7
#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H20 Au Br N2'
_chemical_formula_sum            'C21 H20 Au Br N2'
_chemical_formula_weight         577.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.6744(7)
_cell_length_b                   10.5567(6)
_cell_length_c                   20.2408(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.555(3)
_cell_angle_gamma                90
_cell_volume                     3988.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12916
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.385
_exptl_absorpt_correction_T_max  0.3880
_exptl_absorpt_correction_T_min  0.2770
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-Red & X-Shape'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.166
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13935
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.999
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.176
_diffrn_ambient_temperature      200
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2636
_reflns_number_total             3881
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0203
_refine_ls_restrained_S_all      0.867
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0375
_refine_ls_wR_factor_ref         0.0405
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C17(H17), C18(H18), C19(H19), C20(H20),
 C21(H21)
2.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.65464(2) 0.25413(2) 0.50134(2) 0.03642(5) Uani 1 1 d . . . . .
Br1 Br 0.63922(3) 0.27602(4) 0.61823(2) 0.05315(13) Uani 1 1 d . . . . .
N1 N 0.64610(19) 0.1254(3) 0.36951(16) 0.0385(8) Uani 1 1 d . . . . .
N2 N 0.67385(19) 0.3203(3) 0.35714(17) 0.0384(8) Uani 1 1 d . . . . .
C1 C 0.6589(2) 0.2326(4) 0.40421(18) 0.0338(8) Uani 1 1 d . . . . .
C2 C 0.6710(2) 0.2681(4) 0.2954(2) 0.0431(10) Uani 1 1 d . . . . .
H2 H 0.6802 0.3104 0.2551 0.052 Uiso 1 1 calc R . . . .
C3 C 0.6528(2) 0.1454(4) 0.3024(2) 0.0446(11) Uani 1 1 d . . . . .
H3 H 0.6460 0.0847 0.2681 0.054 Uiso 1 1 calc R . . . .
C4 C 0.6261(2) 0.0061(3) 0.3997(2) 0.0388(9) Uani 1 1 d . . . . .
C5 C 0.5548(3) -0.0167(4) 0.4105(2) 0.0443(10) Uani 1 1 d . . . . .
C6 C 0.5374(3) -0.1326(4) 0.4389(2) 0.0504(11) Uani 1 1 d . . . . .
H6 H 0.4887 -0.1502 0.4475 0.061 Uiso 1 1 calc R . . . .
C7 C 0.5885(3) -0.2224(3) 0.4548(2) 0.0497(11) Uani 1 1 d . . . . .
C8 C 0.6597(3) -0.1951(4) 0.4426(2) 0.0515(12) Uani 1 1 d . . . . .
H8 H 0.6952 -0.2566 0.4536 0.062 Uiso 1 1 calc R . . . .
C9 C 0.6810(3) -0.0802(4) 0.4147(2) 0.0442(10) Uani 1 1 d . . . . .
C10 C 0.4965(3) 0.0759(4) 0.3908(3) 0.0626(14) Uani 1 1 d . . . . .
H10A H 0.5049 0.1565 0.4138 0.094 Uiso 1 1 calc GR . . . .
H10B H 0.4499 0.0416 0.4030 0.094 Uiso 1 1 calc GR . . . .
H10C H 0.4969 0.0898 0.3430 0.094 Uiso 1 1 calc GR . . . .
C11 C 0.5675(3) -0.3497(4) 0.4844(3) 0.0689(16) Uani 1 1 d . . . . .
H11A H 0.5299 -0.3366 0.5166 0.103 Uiso 1 1 calc GR . . . .
H11B H 0.6095 -0.3883 0.5065 0.103 Uiso 1 1 calc GR . . . .
H11C H 0.5496 -0.4059 0.4492 0.103 Uiso 1 1 calc GR . . . .
C12 C 0.7578(3) -0.0512(4) 0.4039(3) 0.0613(14) Uani 1 1 d . . . . .
H12A H 0.7642 -0.0283 0.3575 0.092 Uiso 1 1 calc GR . . . .
H12B H 0.7870 -0.1259 0.4148 0.092 Uiso 1 1 calc GR . . . .
H12C H 0.7729 0.0197 0.4323 0.092 Uiso 1 1 calc GR . . . .
C13 C 0.6977(3) 0.4497(3) 0.3727(2) 0.0498(11) Uani 1 1 d . . . . .
H13A H 0.7503 0.4547 0.3682 0.060 Uiso 1 1 calc R . . . .
H13B H 0.6869 0.4690 0.4192 0.060 Uiso 1 1 calc R . . . .
C14 C 0.6634(2) 0.5451(4) 0.3296(2) 0.0457(11) Uani 1 1 d . . . . .
C15 C 0.6385(2) 0.6281(4) 0.2972(2) 0.0436(10) Uani 1 1 d . . . . .
C16 C 0.6070(2) 0.7294(3) 0.2587(2) 0.0407(9) Uani 1 1 d . . . . .
C17 C 0.5389(3) 0.7740(4) 0.2725(2) 0.0502(11) Uani 1 1 d . . . . .
H17 H 0.5128 0.7378 0.3074 0.060 Uiso 1 1 calc R . . . .
C18 C 0.5092(3) 0.8716(4) 0.2349(3) 0.0584(13) Uani 1 1 d . . . . .
H18 H 0.4628 0.9023 0.2443 0.070 Uiso 1 1 calc R . . . .
C19 C 0.5461(3) 0.9241(4) 0.1844(3) 0.0629(15) Uani 1 1 d . . . . .
H19 H 0.5249 0.9900 0.1586 0.075 Uiso 1 1 calc R . . . .
C20 C 0.6140(3) 0.8817(4) 0.1707(3) 0.0635(15) Uani 1 1 d . . . . .
H20 H 0.6397 0.9191 0.1358 0.076 Uiso 1 1 calc R . . . .
C21 C 0.6445(3) 0.7855(4) 0.2075(2) 0.0525(11) Uani 1 1 d . . . . .
H21 H 0.6914 0.7569 0.1981 0.063 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 Br1 2.4022(4) . ?
Au1 C1 1.983(4) . ?
N1 C1 1.350(5) . ?
N1 C3 1.384(5) . ?
N1 C4 1.454(5) . ?
N2 C1 1.362(5) . ?
N2 C2 1.365(5) . ?
N2 C13 1.468(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.348(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(6) . ?
C4 C9 1.398(6) . ?
C5 C6 1.393(6) . ?
C5 C10 1.508(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(6) . ?
C7 C8 1.388(7) . ?
C7 C11 1.528(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(6) . ?
C9 C12 1.489(7) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.469(6) . ?
C14 C15 1.182(6) . ?
C15 C16 1.440(6) . ?
C16 C17 1.392(6) . ?
C16 C21 1.398(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.364(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(6) . ?
C21 H21 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
C1 Au1 Br1 175.33(11) . . ?
C1 N1 C3 111.3(3) . . ?
C1 N1 C4 123.5(3) . . ?
C3 N1 C4 125.2(3) . . ?
C1 N2 C2 111.2(3) . . ?
C1 N2 C13 123.3(4) . . ?
C2 N2 C13 125.1(4) . . ?
N1 C1 Au1 126.9(3) . . ?
N1 C1 N2 104.0(3) . . ?
N2 C1 Au1 129.1(3) . . ?
N2 C2 H2 126.4 . . ?
C3 C2 N2 107.2(4) . . ?
C3 C2 H2 126.4 . . ?
N1 C3 H3 126.9 . . ?
C2 C3 N1 106.2(4) . . ?
C2 C3 H3 126.9 . . ?
C5 C4 N1 118.6(4) . . ?
C5 C4 C9 124.0(4) . . ?
C9 C4 N1 117.4(4) . . ?
C4 C5 C6 117.1(4) . . ?
C4 C5 C10 122.6(4) . . ?
C6 C5 C10 120.2(4) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.2(4) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C8 118.4(4) . . ?
C6 C7 C11 120.9(4) . . ?
C8 C7 C11 120.7(4) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.4(4) . . ?
C9 C8 H8 118.8 . . ?
C4 C9 C8 115.9(4) . . ?
C4 C9 C12 122.6(4) . . ?
C8 C9 C12 121.5(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.1 . . ?
N2 C13 H13B 109.1 . . ?
N2 C13 C14 112.6(4) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C15 C14 C13 175.4(5) . . ?
C14 C15 C16 178.8(5) . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 C21 119.0(4) . . ?
C21 C16 C15 120.7(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(5) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(5) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.4(5) . . ?
C20 C21 H21 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C4 C5 C6 179.4(4) . . . . ?
N1 C4 C5 C10 1.3(6) . . . . ?
N1 C4 C9 C8 -178.9(3) . . . . ?
N1 C4 C9 C12 3.0(6) . . . . ?
N2 C2 C3 N1 -1.0(5) . . . . ?
C1 N1 C3 C2 0.6(5) . . . . ?
C1 N1 C4 C5 86.8(5) . . . . ?
C1 N1 C4 C9 -94.7(5) . . . . ?
C1 N2 C2 C3 1.1(5) . . . . ?
C1 N2 C13 C14 -138.3(4) . . . . ?
C2 N2 C1 Au1 -179.6(3) . . . . ?
C2 N2 C1 N1 -0.7(5) . . . . ?
C2 N2 C13 C14 49.1(6) . . . . ?
C3 N1 C1 Au1 179.0(3) . . . . ?
C3 N1 C1 N2 0.0(5) . . . . ?
C3 N1 C4 C5 -91.6(5) . . . . ?
C3 N1 C4 C9 86.9(5) . . . . ?
C4 N1 C1 Au1 0.4(6) . . . . ?
C4 N1 C1 N2 -178.6(3) . . . . ?
C4 N1 C3 C2 179.2(4) . . . . ?
C4 C5 C6 C7 -1.1(7) . . . . ?
C5 C4 C9 C8 -0.4(6) . . . . ?
C5 C4 C9 C12 -178.5(4) . . . . ?
C5 C6 C7 C8 0.7(7) . . . . ?
C5 C6 C7 C11 -178.6(4) . . . . ?
C6 C7 C8 C9 -0.1(7) . . . . ?
C7 C8 C9 C4 0.0(6) . . . . ?
C7 C8 C9 C12 178.1(4) . . . . ?
C9 C4 C5 C6 0.9(6) . . . . ?
C9 C4 C5 C10 -177.1(4) . . . . ?
C10 C5 C6 C7 177.0(5) . . . . ?
C11 C7 C8 C9 179.1(4) . . . . ?
C13 N2 C1 Au1 6.9(6) . . . . ?
C13 N2 C1 N1 -174.2(4) . . . . ?
C13 N2 C2 C3 174.4(4) . . . . ?
C15 C16 C17 C18 -179.9(4) . . . . ?
C15 C16 C21 C20 179.7(4) . . . . ?
C16 C17 C18 C19 0.2(7) . . . . ?
C17 C16 C21 C20 -1.1(6) . . . . ?
C17 C18 C19 C20 -0.9(8) . . . . ?
C18 C19 C20 C21 0.6(8) . . . . ?
C19 C20 C21 C16 0.4(7) . . . . ?
C21 C16 C17 C18 0.8(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ck315
_database_code_depnum_ccdc_archive 'CCDC 1059553'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;
_audit_creation_date             2015-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/7

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H25 Au N2'
_chemical_formula_sum            'C29 H25 Au N2'
_chemical_formula_weight         598.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.8656(19)
_cell_length_b                   25.3354(18)
_cell_length_c                   18.1177(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.562(7)
_cell_angle_gamma                90
_cell_volume                     9897.3(14)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    71112
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      1.61
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.963
_exptl_absorpt_correction_T_max  0.5856
_exptl_absorpt_correction_T_min  0.2502
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-AREA & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.174
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            112058
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.621
_diffrn_reflns_theta_min         1.395
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  STOE-IPDS2-150K
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13783
_reflns_number_total             18432
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1165
_refine_ls_number_reflns         18432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      0.896
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0172P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0390
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C71(H71A,H71B), C42(H42A,H42B), C100(H10D,H10E)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C17(H17), C18(H18), C19(H19), C20(H20),
 C21(H21), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C60(H60), C61(H61),
  C64(H64), C66(H66), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79),
 C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C31(H31), C32(H32), C35(H35),
  C37(H37), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C54(H54),
 C55(H55), C56(H56), C57(H57), C58(H58), C89(H89), C90(H90), C93(H93), C95(H95),
  C104(H104), C105(H105), C106(H106), C107(H107), C108(H108), C112(H112),
 C113(H113), C114(H114), C115(H115), C116(H116)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C),
 C99(H99A,H99B,H99C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.31098(2) 0.35658(2) 0.76867(2) 0.02882(4) Uani 1 1 d . . . . .
N1 N 0.31538(14) 0.35474(13) 0.60118(15) 0.0313(7) Uani 1 1 d . . . . .
N2 N 0.24150(14) 0.30707(11) 0.62823(15) 0.0293(7) Uani 1 1 d . . . . .
C1 C 0.28818(17) 0.33858(14) 0.65928(19) 0.0304(8) Uani 1 1 d . . . . .
C2 C 0.28450(18) 0.33341(16) 0.53453(19) 0.0356(9) Uani 1 1 d . . . . .
H2 H 0.2943 0.3389 0.4860 0.043 Uiso 1 1 calc R . . . .
C3 C 0.23851(19) 0.30376(16) 0.55179(19) 0.0361(9) Uani 1 1 d . . . . .
H3 H 0.2093 0.2841 0.5179 0.043 Uiso 1 1 calc R . . . .
C4 C 0.36818(17) 0.38954(16) 0.60593(19) 0.0328(9) Uani 1 1 d . . . . .
C5 C 0.42732(18) 0.36705(17) 0.6144(2) 0.0394(10) Uani 1 1 d . . . . .
C6 C 0.4765(2) 0.4011(2) 0.6135(2) 0.0566(13) Uani 1 1 d . . . . .
H6 H 0.5172 0.3871 0.6185 0.068 Uiso 1 1 calc R . . . .
C7 C 0.4682(2) 0.4548(2) 0.6055(3) 0.0588(13) Uani 1 1 d . . . . .
C8 C 0.4095(2) 0.47570(19) 0.5987(2) 0.0498(11) Uani 1 1 d . . . . .
H8 H 0.4039 0.5128 0.5935 0.060 Uiso 1 1 calc R . . . .
C9 C 0.35771(18) 0.44313(17) 0.5992(2) 0.0360(9) Uani 1 1 d . . . . .
C10 C 0.4368(2) 0.30874(19) 0.6243(3) 0.0585(13) Uani 1 1 d . . . . .
H10A H 0.4236 0.2976 0.6711 0.088 Uiso 1 1 calc GR . . . .
H10B H 0.4807 0.3003 0.6263 0.088 Uiso 1 1 calc GR . . . .
H10C H 0.4121 0.2902 0.5821 0.088 Uiso 1 1 calc GR . . . .
C11 C 0.5248(2) 0.4905(3) 0.6058(4) 0.091(2) Uani 1 1 d . . . . .
H11A H 0.5128 0.5215 0.5743 0.137 Uiso 1 1 calc GR . . . .
H11B H 0.5572 0.4709 0.5860 0.137 Uiso 1 1 calc GR . . . .
H11C H 0.5405 0.5019 0.6571 0.137 Uiso 1 1 calc GR . . . .
C12 C 0.29373(18) 0.46589(17) 0.5928(2) 0.0424(10) Uani 1 1 d . . . . .
H12A H 0.2691 0.4555 0.5448 0.064 Uiso 1 1 calc GR . . . .
H12B H 0.2964 0.5045 0.5957 0.064 Uiso 1 1 calc GR . . . .
H12C H 0.2739 0.4525 0.6338 0.064 Uiso 1 1 calc GR . . . .
C13 C 0.19552(19) 0.28408(15) 0.6684(2) 0.0366(9) Uani 1 1 d . . . . .
H13A H 0.1558 0.3032 0.6545 0.044 Uiso 1 1 calc R . . . .
H13B H 0.2094 0.2888 0.7229 0.044 Uiso 1 1 calc R . . . .
C14 C 0.18534(18) 0.22794(16) 0.6523(2) 0.0360(9) Uani 1 1 d . . . . .
C15 C 0.17403(18) 0.18347(16) 0.6379(2) 0.0353(9) Uani 1 1 d . . . . .
C16 C 0.15861(18) 0.12838(14) 0.62473(19) 0.0303(8) Uani 1 1 d . . . . .
C17 C 0.20042(19) 0.08887(16) 0.6534(2) 0.0373(9) Uani 1 1 d . . . . .
H17 H 0.2405 0.0980 0.6791 0.045 Uiso 1 1 calc R . . . .
C18 C 0.1834(2) 0.03697(17) 0.6445(2) 0.0423(10) Uani 1 1 d . . . . .
H18 H 0.2120 0.0102 0.6643 0.051 Uiso 1 1 calc R . . . .
C19 C 0.1259(2) 0.02299(16) 0.6074(2) 0.0419(10) Uani 1 1 d . . . . .
H19 H 0.1146 -0.0132 0.6022 0.050 Uiso 1 1 calc R . . . .
C20 C 0.08447(19) 0.06170(16) 0.5776(2) 0.0390(10) Uani 1 1 d . . . . .
H20 H 0.0448 0.0520 0.5515 0.047 Uiso 1 1 calc R . . . .
C21 C 0.10032(18) 0.11427(16) 0.5855(2) 0.0356(9) Uani 1 1 d . . . . .
H21 H 0.0719 0.1407 0.5646 0.043 Uiso 1 1 calc R . . . .
C22 C 0.33290(18) 0.36849(15) 0.8782(2) 0.0344(9) Uani 1 1 d . . . . .
C23 C 0.34387(17) 0.36996(15) 0.9455(2) 0.0326(9) Uani 1 1 d . . . . .
C24 C 0.35593(17) 0.36709(15) 1.02584(19) 0.0320(9) Uani 1 1 d . . . . .
C25 C 0.3851(3) 0.40648(18) 1.0697(2) 0.0619(14) Uani 1 1 d . . . . .
H25 H 0.3968 0.4379 1.0470 0.074 Uiso 1 1 calc R . . . .
C26 C 0.3979(3) 0.4012(2) 1.1473(2) 0.0761(17) Uani 1 1 d . . . . .
H26 H 0.4185 0.4290 1.1766 0.091 Uiso 1 1 calc R . . . .
C27 C 0.3817(2) 0.3573(2) 1.1814(2) 0.0525(12) Uani 1 1 d . . . . .
H27 H 0.3912 0.3540 1.2343 0.063 Uiso 1 1 calc R . . . .
C28 C 0.3517(2) 0.3179(2) 1.1393(2) 0.0525(12) Uani 1 1 d . . . . .
H28 H 0.3395 0.2871 1.1629 0.063 Uiso 1 1 calc R . . . .
C29 C 0.33882(19) 0.32227(18) 1.0617(2) 0.0449(10) Uani 1 1 d . . . . .
H29 H 0.3181 0.2943 1.0329 0.054 Uiso 1 1 calc R . . . .
Au3 Au 0.33639(2) 0.83020(2) 0.79136(2) 0.02998(4) Uani 1 1 d . . . . .
N5 N 0.34928(14) 0.82625(12) 0.62825(15) 0.0326(7) Uani 1 1 d . . . . .
N6 N 0.27063(15) 0.78155(12) 0.64698(15) 0.0331(7) Uani 1 1 d . . . . .
C59 C 0.31725(17) 0.81174(14) 0.68248(19) 0.0301(8) Uani 1 1 d . . . . .
C60 C 0.3221(2) 0.80580(17) 0.5599(2) 0.0428(10) Uani 1 1 d . . . . .
H60 H 0.3360 0.8105 0.5134 0.051 Uiso 1 1 calc R . . . .
C61 C 0.2729(2) 0.77823(17) 0.5718(2) 0.0435(10) Uani 1 1 d . . . . .
H61 H 0.2446 0.7598 0.5353 0.052 Uiso 1 1 calc R . . . .
C62 C 0.40261(17) 0.86092(15) 0.64202(18) 0.0309(8) Uani 1 1 d . . . . .
C63 C 0.46049(19) 0.83893(16) 0.6687(2) 0.0384(10) Uani 1 1 d . . . . .
C64 C 0.51020(19) 0.87329(18) 0.6842(2) 0.0437(10) Uani 1 1 d . . . . .
H64 H 0.5501 0.8595 0.7031 0.052 Uiso 1 1 calc R . . . .
C65 C 0.5033(2) 0.92703(17) 0.6729(2) 0.0423(10) Uani 1 1 d . . . . .
C66 C 0.44496(19) 0.94699(17) 0.6443(2) 0.0404(10) Uani 1 1 d . . . . .
H66 H 0.4401 0.9838 0.6352 0.048 Uiso 1 1 calc R . . . .
C67 C 0.39372(18) 0.91401(15) 0.62873(19) 0.0334(9) Uani 1 1 d . . . . .
C68 C 0.4683(2) 0.78031(17) 0.6800(3) 0.0535(12) Uani 1 1 d . . . . .
H68A H 0.4469 0.7690 0.7207 0.080 Uiso 1 1 calc GR . . . .
H68B H 0.5126 0.7719 0.6928 0.080 Uiso 1 1 calc GR . . . .
H68C H 0.4506 0.7619 0.6338 0.080 Uiso 1 1 calc GR . . . .
C69 C 0.5588(2) 0.9643(2) 0.6892(3) 0.0605(13) Uani 1 1 d . . . . .
H69A H 0.5837 0.9615 0.6490 0.091 Uiso 1 1 calc GR . . . .
H69B H 0.5844 0.9545 0.7369 0.091 Uiso 1 1 calc GR . . . .
H69C H 0.5441 1.0006 0.6920 0.091 Uiso 1 1 calc GR . . . .
C70 C 0.33064(19) 0.93648(17) 0.5971(2) 0.0429(10) Uani 1 1 d . . . . .
H70A H 0.3000 0.9239 0.6268 0.064 Uiso 1 1 calc GR . . . .
H70B H 0.3187 0.9250 0.5450 0.064 Uiso 1 1 calc GR . . . .
H70C H 0.3325 0.9751 0.5989 0.064 Uiso 1 1 calc GR . . . .
C71 C 0.22108(19) 0.76158(16) 0.6845(2) 0.0402(10) Uani 1 1 d . . . . .
H71A H 0.1893 0.7894 0.6843 0.048 Uiso 1 1 calc R . . . .
H71B H 0.2384 0.7535 0.7373 0.048 Uiso 1 1 calc R . . . .
C72 C 0.19155(19) 0.71410(16) 0.6489(2) 0.0375(9) Uani 1 1 d . . . . .
C73 C 0.16517(18) 0.67681(16) 0.6210(2) 0.0351(9) Uani 1 1 d . . . . .
C74 C 0.13386(19) 0.62973(15) 0.5908(2) 0.0358(9) Uani 1 1 d . . . . .
C75 C 0.1581(2) 0.58106(17) 0.6168(2) 0.0504(11) Uani 1 1 d . . . . .
H75 H 0.1945 0.5799 0.6537 0.060 Uiso 1 1 calc R . . . .
C76 C 0.1305(3) 0.53509(19) 0.5901(3) 0.0619(14) Uani 1 1 d . . . . .
H76 H 0.1478 0.5021 0.6076 0.074 Uiso 1 1 calc R . . . .
C77 C 0.0779(3) 0.5369(2) 0.5382(3) 0.0688(16) Uani 1 1 d . . . . .
H77 H 0.0585 0.5048 0.5203 0.083 Uiso 1 1 calc R . . . .
C78 C 0.0518(2) 0.5841(2) 0.5108(3) 0.0594(13) Uani 1 1 d . . . . .
H78 H 0.0149 0.5844 0.4748 0.071 Uiso 1 1 calc R . . . .
C79 C 0.08066(19) 0.63166(17) 0.5367(2) 0.0459(11) Uani 1 1 d . . . . .
H79 H 0.0641 0.6646 0.5177 0.055 Uiso 1 1 calc R . . . .
C80 C 0.35577(17) 0.84681(16) 0.8997(2) 0.0356(9) Uani 1 1 d . . . . .
C81 C 0.36607(17) 0.85468(16) 0.96612(19) 0.0339(9) Uani 1 1 d . . . . .
C82 C 0.38021(18) 0.86299(16) 1.04588(19) 0.0343(9) Uani 1 1 d . . . . .
C83 C 0.3341(2) 0.8638(2) 1.0904(2) 0.0514(12) Uani 1 1 d . . . . .
H83 H 0.2920 0.8594 1.0681 0.062 Uiso 1 1 calc R . . . .
C84 C 0.3495(2) 0.8711(2) 1.1668(2) 0.0675(16) Uani 1 1 d . . . . .
H84 H 0.3177 0.8715 1.1968 0.081 Uiso 1 1 calc R . . . .
C85 C 0.4102(2) 0.8776(2) 1.1996(2) 0.0612(14) Uani 1 1 d . . . . .
H85 H 0.4206 0.8824 1.2522 0.073 Uiso 1 1 calc R . . . .
C86 C 0.4553(2) 0.8772(2) 1.1568(2) 0.0645(15) Uani 1 1 d . . . . .
H86 H 0.4974 0.8817 1.1793 0.077 Uiso 1 1 calc R . . . .
C87 C 0.44009(19) 0.8703(2) 1.0799(2) 0.0520(12) Uani 1 1 d . . . . .
H87 H 0.4721 0.8707 1.0504 0.062 Uiso 1 1 calc R . . . .
Au2 Au 0.15821(2) 0.41818(2) 0.71894(2) 0.02764(4) Uani 1 1 d . . . . .
N3 N 0.16500(14) 0.42316(12) 0.88764(15) 0.0285(7) Uani 1 1 d . . . . .
N4 N 0.23245(14) 0.47347(12) 0.85195(15) 0.0291(7) Uani 1 1 d . . . . .
C30 C 0.18642(16) 0.44013(14) 0.82589(18) 0.0276(8) Uani 1 1 d . . . . .
C31 C 0.19837(18) 0.44563(16) 0.95122(19) 0.0361(9) Uani 1 1 d . . . . .
H31 H 0.1922 0.4398 1.0013 0.043 Uiso 1 1 calc R . . . .
C32 C 0.24079(19) 0.47700(17) 0.92920(19) 0.0383(10) Uani 1 1 d . . . . .
H32 H 0.2708 0.4977 0.9604 0.046 Uiso 1 1 calc R . . . .
C33 C 0.11168(17) 0.38917(14) 0.88689(18) 0.0278(8) Uani 1 1 d . . . . .
C34 C 0.05341(18) 0.41209(15) 0.8798(2) 0.0346(9) Uani 1 1 d . . . . .
C35 C 0.00305(19) 0.37912(18) 0.8799(2) 0.0466(11) Uani 1 1 d . . . . .
H35 H -0.0373 0.3941 0.8748 0.056 Uiso 1 1 calc R . . . .
C36 C 0.0097(2) 0.32485(17) 0.8870(3) 0.0467(11) Uani 1 1 d . . . . .
C37 C 0.06889(19) 0.30420(17) 0.8947(2) 0.0419(10) Uani 1 1 d . . . . .
H37 H 0.0741 0.2671 0.9001 0.050 Uiso 1 1 calc R . . . .
C38 C 0.12091(17) 0.33546(15) 0.8947(2) 0.0328(9) Uani 1 1 d . . . . .
C39 C 0.0460(2) 0.47142(16) 0.8717(2) 0.0471(11) Uani 1 1 d . . . . .
H39A H 0.0715 0.4889 0.9143 0.071 Uiso 1 1 calc GR . . . .
H39B H 0.0024 0.4809 0.8703 0.071 Uiso 1 1 calc GR . . . .
H39C H 0.0593 0.4828 0.8251 0.071 Uiso 1 1 calc GR . . . .
C40 C -0.0464(2) 0.2898(2) 0.8831(3) 0.0732(16) Uani 1 1 d . . . . .
H40A H -0.0646 0.2839 0.8306 0.110 Uiso 1 1 calc GR . . . .
H40B H -0.0770 0.3069 0.9090 0.110 Uiso 1 1 calc GR . . . .
H40C H -0.0341 0.2559 0.9071 0.110 Uiso 1 1 calc GR . . . .
C41 C 0.18426(19) 0.31101(17) 0.9034(2) 0.0465(11) Uani 1 1 d . . . . .
H41A H 0.2061 0.3243 0.8642 0.070 Uiso 1 1 calc GR . . . .
H41B H 0.1803 0.2726 0.8992 0.070 Uiso 1 1 calc GR . . . .
H41C H 0.2078 0.3202 0.9526 0.070 Uiso 1 1 calc GR . . . .
C42 C 0.27138(19) 0.49826(16) 0.8031(2) 0.0381(9) Uani 1 1 d . . . . .
H42A H 0.2995 0.4713 0.7877 0.046 Uiso 1 1 calc R . . . .
H42B H 0.2444 0.5112 0.7573 0.046 Uiso 1 1 calc R . . . .
C43 C 0.30835(18) 0.54197(16) 0.8382(2) 0.0345(9) Uani 1 1 d . . . . .
C44 C 0.34110(19) 0.57646(16) 0.8658(2) 0.0373(9) Uani 1 1 d . . . . .
C45 C 0.38306(19) 0.61766(16) 0.8985(2) 0.0371(9) Uani 1 1 d . . . . .
C46 C 0.3730(2) 0.67018(18) 0.8769(2) 0.0536(12) Uani 1 1 d . . . . .
H46 H 0.3378 0.6798 0.8412 0.064 Uiso 1 1 calc R . . . .
C47 C 0.4155(3) 0.7086(2) 0.9084(3) 0.0674(16) Uani 1 1 d . . . . .
H47 H 0.4091 0.7448 0.8954 0.081 Uiso 1 1 calc R . . . .
C48 C 0.4671(3) 0.6932(2) 0.9590(3) 0.0714(16) Uani 1 1 d . . . . .
H48 H 0.4964 0.7192 0.9790 0.086 Uiso 1 1 calc R . . . .
C49 C 0.4772(2) 0.6430(2) 0.9808(3) 0.0660(14) Uani 1 1 d . . . . .
H49 H 0.5126 0.6336 1.0162 0.079 Uiso 1 1 calc R . . . .
C50 C 0.4349(2) 0.60518(19) 0.9506(2) 0.0469(11) Uani 1 1 d . . . . .
H50 H 0.4416 0.5695 0.9659 0.056 Uiso 1 1 calc R . . . .
C51 C 0.13346(17) 0.40040(15) 0.61047(19) 0.0317(8) Uani 1 1 d . . . . .
C52 C 0.12418(17) 0.39440(14) 0.54415(18) 0.0297(8) Uani 1 1 d . . . . .
C53 C 0.11591(17) 0.39007(15) 0.46397(18) 0.0309(8) Uani 1 1 d . . . . .
C54 C 0.0788(2) 0.35131(17) 0.4255(2) 0.0452(10) Uani 1 1 d . . . . .
H54 H 0.0578 0.3271 0.4525 0.054 Uiso 1 1 calc R . . . .
C55 C 0.0719(2) 0.3474(2) 0.3488(2) 0.0618(14) Uani 1 1 d . . . . .
H55 H 0.0464 0.3205 0.3234 0.074 Uiso 1 1 calc R . . . .
C56 C 0.1018(2) 0.3820(2) 0.3091(2) 0.0569(13) Uani 1 1 d . . . . .
H56 H 0.0974 0.3788 0.2563 0.068 Uiso 1 1 calc R . . . .
C57 C 0.1381(2) 0.4213(2) 0.3458(2) 0.0596(13) Uani 1 1 d . . . . .
H57 H 0.1584 0.4457 0.3181 0.072 Uiso 1 1 calc R . . . .
C58 C 0.1451(2) 0.42535(19) 0.4227(2) 0.0476(11) Uani 1 1 d . . . . .
H58 H 0.1702 0.4526 0.4477 0.057 Uiso 1 1 calc R . . . .
Au4 Au 0.19039(2) 0.89753(2) 0.70170(2) 0.02917(4) Uani 1 1 d . . . . .
N7 N 0.17515(14) 0.89858(12) 0.86454(15) 0.0310(7) Uani 1 1 d . . . . .
N8 N 0.25336(14) 0.94467(12) 0.84786(15) 0.0310(7) Uani 1 1 d . . . . .
C88 C 0.20814(16) 0.91401(14) 0.81146(19) 0.0289(8) Uani 1 1 d . . . . .
C89 C 0.20069(18) 0.91965(16) 0.93327(19) 0.0347(9) Uani 1 1 d . . . . .
H89 H 0.1860 0.9148 0.9793 0.042 Uiso 1 1 calc R . . . .
C90 C 0.24979(19) 0.94800(16) 0.9227(2) 0.0372(9) Uani 1 1 d . . . . .
H90 H 0.2771 0.9669 0.9597 0.045 Uiso 1 1 calc R . . . .
C91 C 0.12277(17) 0.86318(15) 0.85149(19) 0.0332(9) Uani 1 1 d . . . . .
C92 C 0.13368(18) 0.80953(15) 0.86599(19) 0.0322(9) Uani 1 1 d . . . . .
C93 C 0.0829(2) 0.77605(17) 0.8551(2) 0.0428(10) Uani 1 1 d . . . . .
H93 H 0.0892 0.7394 0.8648 0.051 Uiso 1 1 calc R . . . .
C94 C 0.0231(2) 0.79449(19) 0.8304(3) 0.0499(11) Uani 1 1 d . . . . .
C95 C 0.01507(19) 0.84766(19) 0.8161(3) 0.0494(11) Uani 1 1 d . . . . .
H95 H -0.0256 0.8604 0.7983 0.059 Uiso 1 1 calc R . . . .
C96 C 0.06421(19) 0.88360(17) 0.8268(2) 0.0422(10) Uani 1 1 d . . . . .
C97 C 0.19765(19) 0.78907(16) 0.8930(2) 0.0416(10) Uani 1 1 d . . . . .
H97A H 0.2251 0.7997 0.8580 0.062 Uiso 1 1 calc GR . . . .
H97B H 0.1965 0.7505 0.8959 0.062 Uiso 1 1 calc GR . . . .
H97C H 0.2132 0.8036 0.9427 0.062 Uiso 1 1 calc GR . . . .
C98 C -0.0319(2) 0.7574(2) 0.8194(3) 0.0744(16) Uani 1 1 d . . . . .
H98A H -0.0176 0.7213 0.8129 0.112 Uiso 1 1 calc GR . . . .
H98B H -0.0611 0.7679 0.7748 0.112 Uiso 1 1 calc GR . . . .
H98C H -0.0526 0.7589 0.8633 0.112 Uiso 1 1 calc GR . . . .
C99 C 0.0541(2) 0.94165(18) 0.8123(3) 0.0566(12) Uani 1 1 d . . . . .
H99A H 0.0714 0.9616 0.8574 0.085 Uiso 1 1 calc GR . . . .
H99B H 0.0096 0.9488 0.7995 0.085 Uiso 1 1 calc GR . . . .
H99C H 0.0748 0.9524 0.7707 0.085 Uiso 1 1 calc GR . . . .
C100 C 0.30394(17) 0.96697(15) 0.8142(2) 0.0334(9) Uani 1 1 d . . . . .
H10D H 0.3430 0.9484 0.8342 0.040 Uiso 1 1 calc R . . . .
H10E H 0.2953 0.9612 0.7594 0.040 Uiso 1 1 calc R . . . .
C101 C 0.31176(18) 1.02342(16) 0.8294(2) 0.0339(9) Uani 1 1 d . . . . .
C102 C 0.32029(18) 1.06842(16) 0.8447(2) 0.0347(9) Uani 1 1 d . . . . .
C103 C 0.33343(18) 1.12302(15) 0.8610(2) 0.0323(9) Uani 1 1 d . . . . .
C104 C 0.39004(18) 1.13707(16) 0.9036(2) 0.0395(10) Uani 1 1 d . . . . .
H104 H 0.4184 1.1104 0.9241 0.047 Uiso 1 1 calc R . . . .
C105 C 0.4051(2) 1.18954(18) 0.9161(3) 0.0487(11) Uani 1 1 d . . . . .
H105 H 0.4442 1.1987 0.9445 0.058 Uiso 1 1 calc R . . . .
C106 C 0.3647(2) 1.22833(18) 0.8884(3) 0.0534(12) Uani 1 1 d . . . . .
H106 H 0.3755 1.2644 0.8972 0.064 Uiso 1 1 calc R . . . .
C107 C 0.3082(2) 1.21509(17) 0.8476(2) 0.0512(12) Uani 1 1 d . . . . .
H107 H 0.2798 1.2422 0.8288 0.061 Uiso 1 1 calc R . . . .
C108 C 0.2921(2) 1.16270(17) 0.8334(2) 0.0418(10) Uani 1 1 d . . . . .
H108 H 0.2529 1.1540 0.8049 0.050 Uiso 1 1 calc R . . . .
C109 C 0.17048(18) 0.88562(15) 0.5920(2) 0.0355(9) Uani 1 1 d . . . . .
C110 C 0.15738(17) 0.88153(15) 0.52491(19) 0.0332(9) Uani 1 1 d . . . . .
C111 C 0.13868(19) 0.87912(15) 0.44528(19) 0.0344(9) Uani 1 1 d . . . . .
C112 C 0.1820(2) 0.87381(19) 0.3974(2) 0.0506(12) Uani 1 1 d . . . . .
H112 H 0.2249 0.8711 0.4175 0.061 Uiso 1 1 calc R . . . .
C113 C 0.1630(2) 0.8724(2) 0.3207(2) 0.0679(15) Uani 1 1 d . . . . .
H113 H 0.1927 0.8684 0.2884 0.082 Uiso 1 1 calc R . . . .
C114 C 0.1011(2) 0.8769(2) 0.2911(2) 0.0611(14) Uani 1 1 d . . . . .
H114 H 0.0883 0.8766 0.2384 0.073 Uiso 1 1 calc R . . . .
C115 C 0.0576(2) 0.88165(19) 0.3375(2) 0.0542(12) Uani 1 1 d . . . . .
H115 H 0.0148 0.8845 0.3170 0.065 Uiso 1 1 calc R . . . .
C116 C 0.07664(19) 0.88224(17) 0.4143(2) 0.0420(10) Uani 1 1 d . . . . .
H116 H 0.0465 0.8848 0.4463 0.050 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 C1 2.014(3) . ?
Au1 C22 1.985(4) . ?
N1 C1 1.355(4) . ?
N1 C2 1.391(4) . ?
N1 C4 1.444(5) . ?
N2 C1 1.343(5) . ?
N2 C3 1.378(4) . ?
N2 C13 1.457(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.333(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(5) . ?
C4 C9 1.379(6) . ?
C5 C6 1.381(6) . ?
C5 C10 1.498(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(7) . ?
C7 C8 1.376(6) . ?
C7 C11 1.530(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.402(6) . ?
C9 C12 1.500(5) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.461(5) . ?
C14 C15 1.174(5) . ?
C15 C16 1.446(5) . ?
C16 C17 1.397(5) . ?
C16 C21 1.398(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.204(5) . ?
C23 C24 1.437(5) . ?
C24 C25 1.366(6) . ?
C24 C29 1.390(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.348(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.358(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(5) . ?
C29 H29 0.9500 . ?
Au3 C59 2.003(3) . ?
Au3 C80 1.983(4) . ?
N5 C59 1.349(4) . ?
N5 C60 1.381(5) . ?
N5 C62 1.448(5) . ?
N6 C59 1.349(4) . ?
N6 C61 1.373(4) . ?
N6 C71 1.461(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.331(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.394(5) . ?
C62 C67 1.374(5) . ?
C63 C64 1.384(6) . ?
C63 C68 1.505(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.381(6) . ?
C65 C66 1.391(6) . ?
C65 C69 1.526(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.389(5) . ?
C67 C70 1.514(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.463(5) . ?
C72 C73 1.176(5) . ?
C73 C74 1.438(5) . ?
C74 C75 1.393(6) . ?
C74 C79 1.391(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.363(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.359(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.382(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.404(6) . ?
C79 H79 0.9500 . ?
C80 C81 1.204(5) . ?
C81 C82 1.442(5) . ?
C82 C83 1.391(5) . ?
C82 C87 1.364(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.381(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.372(6) . ?
C85 H85 0.9500 . ?
C85 C86 1.352(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.388(5) . ?
C87 H87 0.9500 . ?
Au2 C30 2.012(3) . ?
Au2 C51 2.001(4) . ?
N3 C30 1.353(4) . ?
N3 C31 1.380(4) . ?
N3 C33 1.448(5) . ?
N4 C30 1.338(4) . ?
N4 C32 1.384(4) . ?
N4 C42 1.468(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.332(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(5) . ?
C33 C38 1.380(5) . ?
C34 C35 1.382(6) . ?
C34 C39 1.516(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(6) . ?
C36 C37 1.381(6) . ?
C36 C40 1.506(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(5) . ?
C38 C41 1.501(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.454(5) . ?
C43 C44 1.186(5) . ?
C44 C45 1.450(6) . ?
C45 C46 1.395(6) . ?
C45 C50 1.386(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.402(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.339(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.380(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.195(5) . ?
C52 C53 1.438(5) . ?
C53 C54 1.385(5) . ?
C53 C58 1.387(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.376(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.366(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.375(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.381(5) . ?
C58 H58 0.9500 . ?
Au4 C88 2.006(3) . ?
Au4 C109 1.987(4) . ?
N7 C88 1.352(4) . ?
N7 C89 1.384(4) . ?
N7 C91 1.443(5) . ?
N8 C88 1.341(4) . ?
N8 C90 1.374(4) . ?
N8 C100 1.462(5) . ?
C89 H89 0.9500 . ?
C89 C90 1.332(5) . ?
C90 H90 0.9500 . ?
C91 C92 1.397(5) . ?
C91 C96 1.385(5) . ?
C92 C93 1.385(5) . ?
C92 C97 1.496(5) . ?
C93 H93 0.9500 . ?
C93 C94 1.391(6) . ?
C94 C95 1.378(6) . ?
C94 C98 1.513(6) . ?
C95 H95 0.9500 . ?
C95 C96 1.397(6) . ?
C96 C99 1.504(6) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C100 C101 1.461(5) . ?
C101 C102 1.181(5) . ?
C102 C103 1.433(5) . ?
C103 C104 1.391(5) . ?
C103 C108 1.389(5) . ?
C104 H104 0.9500 . ?
C104 C105 1.379(6) . ?
C105 H105 0.9500 . ?
C105 C106 1.361(6) . ?
C106 H106 0.9500 . ?
C106 C107 1.371(7) . ?
C107 H107 0.9500 . ?
C107 C108 1.387(6) . ?
C108 H108 0.9500 . ?
C109 C110 1.205(5) . ?
C110 C111 1.434(5) . ?
C111 C112 1.394(5) . ?
C111 C116 1.382(5) . ?
C112 H112 0.9500 . ?
C112 C113 1.382(6) . ?
C113 H113 0.9500 . ?
C113 C114 1.375(7) . ?
C114 H114 0.9500 . ?
C114 C115 1.374(6) . ?
C115 H115 0.9500 . ?
C115 C116 1.385(5) . ?
C116 H116 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
C22 Au1 C1 175.63(15) . . ?
C1 N1 C2 110.2(3) . . ?
C1 N1 C4 126.0(3) . . ?
C2 N1 C4 123.8(3) . . ?
C1 N2 C3 111.3(3) . . ?
C1 N2 C13 124.6(3) . . ?
C3 N2 C13 123.8(3) . . ?
N1 C1 Au1 128.8(3) . . ?
N2 C1 Au1 126.4(3) . . ?
N2 C1 N1 104.8(3) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.8(3) . . ?
C2 C3 H3 126.6 . . ?
C5 C4 N1 118.3(4) . . ?
C9 C4 N1 118.5(3) . . ?
C9 C4 C5 123.2(4) . . ?
C4 C5 C10 121.4(4) . . ?
C6 C5 C4 116.8(4) . . ?
C6 C5 C10 121.7(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(4) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C11 119.4(5) . . ?
C8 C7 C6 119.5(4) . . ?
C8 C7 C11 121.0(5) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.1(4) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 117.2(4) . . ?
C4 C9 C12 121.6(4) . . ?
C8 C9 C12 121.1(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.1 . . ?
N2 C13 H13B 109.1 . . ?
N2 C13 C14 112.6(3) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C15 C14 C13 176.5(4) . . ?
C14 C15 C16 176.2(4) . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 C21 119.4(3) . . ?
C21 C16 C15 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 120.3 . . ?
C20 C21 C16 119.5(4) . . ?
C20 C21 H21 120.3 . . ?
C23 C22 Au1 172.6(3) . . ?
C22 C23 C24 175.2(4) . . ?
C25 C24 C23 122.8(4) . . ?
C25 C24 C29 117.5(3) . . ?
C29 C24 C23 119.8(3) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(4) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(4) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(4) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(4) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 120.8(4) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C80 Au3 C59 178.72(16) . . ?
C59 N5 C60 110.6(3) . . ?
C59 N5 C62 122.7(3) . . ?
C60 N5 C62 126.6(3) . . ?
C59 N6 C61 111.0(3) . . ?
C59 N6 C71 122.3(3) . . ?
C61 N6 C71 126.2(3) . . ?
N5 C59 Au3 127.2(3) . . ?
N6 C59 Au3 128.3(3) . . ?
N6 C59 N5 104.5(3) . . ?
N5 C60 H60 126.6 . . ?
C61 C60 N5 106.9(3) . . ?
C61 C60 H60 126.6 . . ?
N6 C61 H61 126.5 . . ?
C60 C61 N6 106.9(3) . . ?
C60 C61 H61 126.5 . . ?
C63 C62 N5 118.4(3) . . ?
C67 C62 N5 118.5(3) . . ?
C67 C62 C63 123.1(4) . . ?
C62 C63 C68 121.2(4) . . ?
C64 C63 C62 117.1(4) . . ?
C64 C63 C68 121.7(4) . . ?
C63 C64 H64 119.1 . . ?
C65 C64 C63 121.8(4) . . ?
C65 C64 H64 119.1 . . ?
C64 C65 C66 118.9(4) . . ?
C64 C65 C69 121.2(4) . . ?
C66 C65 C69 119.9(4) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 121.1(4) . . ?
C67 C66 H66 119.5 . . ?
C62 C67 C66 117.9(4) . . ?
C62 C67 C70 121.8(3) . . ?
C66 C67 C70 120.3(4) . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C69 H69A 109.5 . . ?
C65 C69 H69B 109.5 . . ?
C65 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N6 C71 H71A 109.0 . . ?
N6 C71 H71B 109.0 . . ?
N6 C71 C72 112.7(3) . . ?
H71A C71 H71B 107.8 . . ?
C72 C71 H71A 109.0 . . ?
C72 C71 H71B 109.0 . . ?
C73 C72 C71 176.8(4) . . ?
C72 C73 C74 176.9(4) . . ?
C75 C74 C73 118.3(4) . . ?
C79 C74 C73 121.9(4) . . ?
C79 C74 C75 119.7(4) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 C74 121.0(5) . . ?
C76 C75 H75 119.5 . . ?
C75 C76 H76 120.3 . . ?
C77 C76 C75 119.4(5) . . ?
C77 C76 H76 120.3 . . ?
C76 C77 H77 119.0 . . ?
C76 C77 C78 121.9(5) . . ?
C78 C77 H77 119.0 . . ?
C77 C78 H78 120.4 . . ?
C77 C78 C79 119.1(5) . . ?
C79 C78 H78 120.4 . . ?
C74 C79 C78 118.8(4) . . ?
C74 C79 H79 120.6 . . ?
C78 C79 H79 120.6 . . ?
C81 C80 Au3 176.8(4) . . ?
C80 C81 C82 178.1(4) . . ?
C83 C82 C81 121.8(4) . . ?
C87 C82 C81 120.2(3) . . ?
C87 C82 C83 118.0(3) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.3(4) . . ?
C84 C83 H83 119.9 . . ?
C83 C84 H84 119.8 . . ?
C85 C84 C83 120.4(4) . . ?
C85 C84 H84 119.8 . . ?
C84 C85 H85 120.1 . . ?
C86 C85 C84 119.7(4) . . ?
C86 C85 H85 120.1 . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 120.0(4) . . ?
C87 C86 H86 120.0 . . ?
C82 C87 C86 121.5(4) . . ?
C82 C87 H87 119.2 . . ?
C86 C87 H87 119.2 . . ?
C51 Au2 C30 176.14(15) . . ?
C30 N3 C31 110.6(3) . . ?
C30 N3 C33 124.8(3) . . ?
C31 N3 C33 124.5(3) . . ?
C30 N4 C32 111.3(3) . . ?
C30 N4 C42 122.3(3) . . ?
C32 N4 C42 126.2(3) . . ?
N3 C30 Au2 128.0(3) . . ?
N4 C30 Au2 127.3(2) . . ?
N4 C30 N3 104.6(3) . . ?
N3 C31 H31 126.4 . . ?
C32 C31 N3 107.1(3) . . ?
C32 C31 H31 126.4 . . ?
N4 C32 H32 126.8 . . ?
C31 C32 N4 106.4(3) . . ?
C31 C32 H32 126.8 . . ?
C34 C33 N3 118.6(3) . . ?
C38 C33 N3 118.8(3) . . ?
C38 C33 C34 122.6(3) . . ?
C33 C34 C39 120.4(3) . . ?
C35 C34 C33 117.8(4) . . ?
C35 C34 C39 121.8(4) . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.9(4) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C40 120.5(4) . . ?
C37 C36 C35 117.9(4) . . ?
C37 C36 C40 121.6(4) . . ?
C36 C37 H37 118.7 . . ?
C36 C37 C38 122.6(4) . . ?
C38 C37 H37 118.7 . . ?
C33 C38 C37 117.2(4) . . ?
C33 C38 C41 122.3(3) . . ?
C37 C38 C41 120.5(4) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 108.9 . . ?
N4 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 N4 113.4(3) . . ?
C43 C42 H42A 108.9 . . ?
C43 C42 H42B 108.9 . . ?
C44 C43 C42 176.7(4) . . ?
C43 C44 C45 177.8(4) . . ?
C46 C45 C44 120.8(4) . . ?
C50 C45 C44 120.3(4) . . ?
C50 C45 C46 118.9(4) . . ?
C45 C46 H46 120.5 . . ?
C45 C46 C47 119.0(5) . . ?
C47 C46 H46 120.5 . . ?
C46 C47 H47 120.5 . . ?
C48 C47 C46 119.0(5) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 118.6 . . ?
C49 C48 C47 122.7(5) . . ?
C49 C48 H48 118.6 . . ?
C48 C49 H49 120.8 . . ?
C48 C49 C50 118.4(5) . . ?
C50 C49 H49 120.8 . . ?
C45 C50 H50 119.0 . . ?
C49 C50 C45 122.0(5) . . ?
C49 C50 H50 119.0 . . ?
C52 C51 Au2 171.7(3) . . ?
C51 C52 C53 176.1(4) . . ?
C54 C53 C52 121.8(3) . . ?
C54 C53 C58 117.9(3) . . ?
C58 C53 C52 120.2(3) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 121.1(4) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.2(4) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0(4) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 119.9(4) . . ?
C58 C57 H57 120.0 . . ?
C53 C58 H58 119.6 . . ?
C57 C58 C53 120.9(4) . . ?
C57 C58 H58 119.6 . . ?
C109 Au4 C88 176.45(15) . . ?
C88 N7 C89 110.2(3) . . ?
C88 N7 C91 124.5(3) . . ?
C89 N7 C91 125.3(3) . . ?
C88 N8 C90 111.3(3) . . ?
C88 N8 C100 124.5(3) . . ?
C90 N8 C100 124.0(3) . . ?
N7 C88 Au4 127.4(3) . . ?
N8 C88 Au4 127.8(3) . . ?
N8 C88 N7 104.7(3) . . ?
N7 C89 H89 126.5 . . ?
C90 C89 N7 107.0(3) . . ?
C90 C89 H89 126.5 . . ?
N8 C90 H90 126.6 . . ?
C89 C90 N8 106.7(3) . . ?
C89 C90 H90 126.6 . . ?
C92 C91 N7 117.9(3) . . ?
C96 C91 N7 119.1(3) . . ?
C96 C91 C92 123.0(4) . . ?
C91 C92 C97 121.3(3) . . ?
C93 C92 C91 117.5(4) . . ?
C93 C92 C97 121.2(4) . . ?
C92 C93 H93 119.1 . . ?
C92 C93 C94 121.9(4) . . ?
C94 C93 H93 119.1 . . ?
C93 C94 C98 121.2(4) . . ?
C95 C94 C93 118.2(4) . . ?
C95 C94 C98 120.6(4) . . ?
C94 C95 H95 118.7 . . ?
C94 C95 C96 122.7(4) . . ?
C96 C95 H95 118.7 . . ?
C91 C96 C95 116.7(4) . . ?
C91 C96 C99 121.5(4) . . ?
C95 C96 C99 121.7(4) . . ?
C92 C97 H97A 109.5 . . ?
C92 C97 H97B 109.5 . . ?
C92 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C94 C98 H98A 109.5 . . ?
C94 C98 H98B 109.5 . . ?
C94 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N8 C100 H10D 109.2 . . ?
N8 C100 H10E 109.2 . . ?
H10D C100 H10E 107.9 . . ?
C101 C100 N8 111.9(3) . . ?
C101 C100 H10D 109.2 . . ?
C101 C100 H10E 109.2 . . ?
C102 C101 C100 176.7(4) . . ?
C101 C102 C103 176.8(4) . . ?
C104 C103 C102 119.4(4) . . ?
C108 C103 C102 121.9(4) . . ?
C108 C103 C104 118.7(4) . . ?
C103 C104 H104 119.9 . . ?
C105 C104 C103 120.2(4) . . ?
C105 C104 H104 119.9 . . ?
C104 C105 H105 119.6 . . ?
C106 C105 C104 120.9(4) . . ?
C106 C105 H105 119.6 . . ?
C105 C106 H106 120.2 . . ?
C105 C106 C107 119.6(4) . . ?
C107 C106 H106 120.2 . . ?
C106 C107 H107 119.6 . . ?
C106 C107 C108 120.9(4) . . ?
C108 C107 H107 119.6 . . ?
C103 C108 H108 120.2 . . ?
C107 C108 C103 119.7(4) . . ?
C107 C108 H108 120.2 . . ?
C110 C109 Au4 176.1(4) . . ?
C109 C110 C111 176.3(4) . . ?
C112 C111 C110 121.4(4) . . ?
C116 C111 C110 120.2(3) . . ?
C116 C111 C112 118.4(3) . . ?
C111 C112 H112 119.8 . . ?
C113 C112 C111 120.3(4) . . ?
C113 C112 H112 119.8 . . ?
C112 C113 H113 119.9 . . ?
C114 C113 C112 120.2(4) . . ?
C114 C113 H113 119.9 . . ?
C113 C114 H114 119.8 . . ?
C115 C114 C113 120.3(4) . . ?
C115 C114 H114 119.8 . . ?
C114 C115 H115 120.3 . . ?
C114 C115 C116 119.4(4) . . ?
C116 C115 H115 120.3 . . ?
C111 C116 C115 121.3(4) . . ?
C111 C116 H116 119.4 . . ?
C115 C116 H116 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 0.0(4) . . . . ?
N1 C4 C5 C6 175.6(3) . . . . ?
N1 C4 C5 C10 -4.6(5) . . . . ?
N1 C4 C9 C8 -175.5(3) . . . . ?
N1 C4 C9 C12 4.5(5) . . . . ?
C1 N1 C2 C3 -0.5(4) . . . . ?
C1 N1 C4 C5 92.4(4) . . . . ?
C1 N1 C4 C9 -89.8(4) . . . . ?
C1 N2 C3 C2 0.5(4) . . . . ?
C1 N2 C13 C14 -133.6(4) . . . . ?
C2 N1 C1 Au1 -179.3(3) . . . . ?
C2 N1 C1 N2 0.8(4) . . . . ?
C2 N1 C4 C5 -88.5(4) . . . . ?
C2 N1 C4 C9 89.3(5) . . . . ?
C3 N2 C1 Au1 179.3(3) . . . . ?
C3 N2 C1 N1 -0.8(4) . . . . ?
C3 N2 C13 C14 53.8(5) . . . . ?
C4 N1 C1 Au1 -0.1(5) . . . . ?
C4 N1 C1 N2 180.0(3) . . . . ?
C4 N1 C2 C3 -179.7(4) . . . . ?
C4 C5 C6 C7 0.8(6) . . . . ?
C5 C4 C9 C8 2.1(6) . . . . ?
C5 C4 C9 C12 -177.9(3) . . . . ?
C5 C6 C7 C8 0.4(7) . . . . ?
C5 C6 C7 C11 179.4(4) . . . . ?
C6 C7 C8 C9 -0.4(7) . . . . ?
C7 C8 C9 C4 -0.8(6) . . . . ?
C7 C8 C9 C12 179.1(4) . . . . ?
C9 C4 C5 C6 -2.0(6) . . . . ?
C9 C4 C5 C10 177.8(4) . . . . ?
C10 C5 C6 C7 -179.0(4) . . . . ?
C11 C7 C8 C9 -179.3(4) . . . . ?
C13 N2 C1 Au1 5.8(5) . . . . ?
C13 N2 C1 N1 -174.3(3) . . . . ?
C13 N2 C3 C2 174.0(3) . . . . ?
C15 C16 C17 C18 175.8(3) . . . . ?
C15 C16 C21 C20 -175.7(3) . . . . ?
C16 C17 C18 C19 0.3(6) . . . . ?
C17 C16 C21 C20 1.7(5) . . . . ?
C17 C18 C19 C20 0.8(6) . . . . ?
C18 C19 C20 C21 -0.6(6) . . . . ?
C19 C20 C21 C16 -0.7(6) . . . . ?
C21 C16 C17 C18 -1.6(5) . . . . ?
C23 C24 C25 C26 -177.6(5) . . . . ?
C23 C24 C29 C28 178.0(4) . . . . ?
C24 C25 C26 C27 -0.3(9) . . . . ?
C25 C24 C29 C28 -0.6(6) . . . . ?
C25 C26 C27 C28 -0.8(9) . . . . ?
C26 C27 C28 C29 1.2(7) . . . . ?
C27 C28 C29 C24 -0.5(7) . . . . ?
C29 C24 C25 C26 1.0(7) . . . . ?
N5 C60 C61 N6 -0.6(5) . . . . ?
N5 C62 C63 C64 -177.5(3) . . . . ?
N5 C62 C63 C68 2.6(5) . . . . ?
N5 C62 C67 C66 178.2(3) . . . . ?
N5 C62 C67 C70 -2.8(5) . . . . ?
C59 N5 C60 C61 -0.1(5) . . . . ?
C59 N5 C62 C63 84.8(4) . . . . ?
C59 N5 C62 C67 -94.7(4) . . . . ?
C59 N6 C61 C60 1.2(5) . . . . ?
C59 N6 C71 C72 -156.1(4) . . . . ?
C60 N5 C59 Au3 179.8(3) . . . . ?
C60 N5 C59 N6 0.8(4) . . . . ?
C60 N5 C62 C63 -98.7(4) . . . . ?
C60 N5 C62 C67 81.7(5) . . . . ?
C61 N6 C59 Au3 179.8(3) . . . . ?
C61 N6 C59 N5 -1.2(4) . . . . ?
C61 N6 C71 C72 32.1(6) . . . . ?
C62 N5 C59 Au3 -3.2(5) . . . . ?
C62 N5 C59 N6 177.8(3) . . . . ?
C62 N5 C60 C61 -177.0(4) . . . . ?
C62 C63 C64 C65 -0.8(6) . . . . ?
C63 C62 C67 C66 -1.3(5) . . . . ?
C63 C62 C67 C70 177.8(3) . . . . ?
C63 C64 C65 C66 -0.9(6) . . . . ?
C63 C64 C65 C69 -179.1(4) . . . . ?
C64 C65 C66 C67 1.6(6) . . . . ?
C65 C66 C67 C62 -0.5(6) . . . . ?
C65 C66 C67 C70 -179.6(4) . . . . ?
C67 C62 C63 C64 2.0(5) . . . . ?
C67 C62 C63 C68 -177.9(4) . . . . ?
C68 C63 C64 C65 179.1(4) . . . . ?
C69 C65 C66 C67 179.8(4) . . . . ?
C71 N6 C59 Au3 6.9(5) . . . . ?
C71 N6 C59 N5 -174.1(3) . . . . ?
C71 N6 C61 C60 173.7(4) . . . . ?
C73 C74 C75 C76 -179.9(4) . . . . ?
C73 C74 C79 C78 -178.7(4) . . . . ?
C74 C75 C76 C77 -1.1(7) . . . . ?
C75 C74 C79 C78 1.3(6) . . . . ?
C75 C76 C77 C78 0.9(8) . . . . ?
C76 C77 C78 C79 0.5(7) . . . . ?
C77 C78 C79 C74 -1.6(6) . . . . ?
C79 C74 C75 C76 0.0(6) . . . . ?
C81 C82 C83 C84 179.0(5) . . . . ?
C81 C82 C87 C86 -178.5(5) . . . . ?
C82 C83 C84 C85 0.1(8) . . . . ?
C83 C82 C87 C86 1.4(7) . . . . ?
C83 C84 C85 C86 0.4(9) . . . . ?
C84 C85 C86 C87 0.1(9) . . . . ?
C85 C86 C87 C82 -1.0(8) . . . . ?
C87 C82 C83 C84 -1.0(7) . . . . ?
N3 C31 C32 N4 0.3(5) . . . . ?
N3 C33 C34 C35 -179.5(3) . . . . ?
N3 C33 C34 C39 1.1(5) . . . . ?
N3 C33 C38 C37 179.2(3) . . . . ?
N3 C33 C38 C41 -0.5(5) . . . . ?
C30 N3 C31 C32 0.2(5) . . . . ?
C30 N3 C33 C34 -86.6(4) . . . . ?
C30 N3 C33 C38 94.7(4) . . . . ?
C30 N4 C32 C31 -0.8(5) . . . . ?
C30 N4 C42 C43 166.3(3) . . . . ?
C31 N3 C30 Au2 177.0(3) . . . . ?
C31 N3 C30 N4 -0.7(4) . . . . ?
C31 N3 C33 C34 88.7(4) . . . . ?
C31 N3 C33 C38 -90.0(4) . . . . ?
C32 N4 C30 Au2 -176.8(3) . . . . ?
C32 N4 C30 N3 0.9(4) . . . . ?
C32 N4 C42 C43 -19.7(6) . . . . ?
C33 N3 C30 Au2 -7.1(5) . . . . ?
C33 N3 C30 N4 175.2(3) . . . . ?
C33 N3 C31 C32 -175.7(3) . . . . ?
C33 C34 C35 C36 0.3(6) . . . . ?
C34 C33 C38 C37 0.6(5) . . . . ?
C34 C33 C38 C41 -179.1(3) . . . . ?
C34 C35 C36 C37 0.4(7) . . . . ?
C34 C35 C36 C40 -177.0(4) . . . . ?
C35 C36 C37 C38 -0.6(7) . . . . ?
C36 C37 C38 C33 0.1(6) . . . . ?
C36 C37 C38 C41 179.8(4) . . . . ?
C38 C33 C34 C35 -0.8(5) . . . . ?
C38 C33 C34 C39 179.7(4) . . . . ?
C39 C34 C35 C36 179.8(4) . . . . ?
C40 C36 C37 C38 176.8(4) . . . . ?
C42 N4 C30 Au2 -2.0(5) . . . . ?
C42 N4 C30 N3 175.7(3) . . . . ?
C42 N4 C32 C31 -175.4(4) . . . . ?
C44 C45 C46 C47 -178.4(4) . . . . ?
C44 C45 C50 C49 177.5(4) . . . . ?
C45 C46 C47 C48 1.4(7) . . . . ?
C46 C45 C50 C49 -0.9(6) . . . . ?
C46 C47 C48 C49 -2.0(8) . . . . ?
C47 C48 C49 C50 1.1(8) . . . . ?
C48 C49 C50 C45 0.4(7) . . . . ?
C50 C45 C46 C47 -0.1(6) . . . . ?
C52 C53 C54 C55 -179.3(4) . . . . ?
C52 C53 C58 C57 179.3(4) . . . . ?
C53 C54 C55 C56 -0.1(7) . . . . ?
C54 C53 C58 C57 -1.0(6) . . . . ?
C54 C55 C56 C57 -0.9(8) . . . . ?
C55 C56 C57 C58 0.9(7) . . . . ?
C56 C57 C58 C53 0.1(7) . . . . ?
C58 C53 C54 C55 1.0(6) . . . . ?
N7 C89 C90 N8 0.8(4) . . . . ?
N7 C91 C92 C93 178.4(3) . . . . ?
N7 C91 C92 C97 -1.0(5) . . . . ?
N7 C91 C96 C95 -179.1(3) . . . . ?
N7 C91 C96 C99 0.8(6) . . . . ?
C88 N7 C89 C90 -0.3(4) . . . . ?
C88 N7 C91 C92 94.4(4) . . . . ?
C88 N7 C91 C96 -86.9(5) . . . . ?
C88 N8 C90 C89 -1.1(4) . . . . ?
C88 N8 C100 C101 131.0(4) . . . . ?
C89 N7 C88 Au4 -177.6(3) . . . . ?
C89 N7 C88 N8 -0.4(4) . . . . ?
C89 N7 C91 C92 -82.4(5) . . . . ?
C89 N7 C91 C96 96.3(4) . . . . ?
C90 N8 C88 Au4 178.1(3) . . . . ?
C90 N8 C88 N7 0.9(4) . . . . ?
C90 N8 C100 C101 -56.0(5) . . . . ?
C91 N7 C88 Au4 5.2(5) . . . . ?
C91 N7 C88 N8 -177.6(3) . . . . ?
C91 N7 C89 C90 176.9(4) . . . . ?
C91 C92 C93 C94 0.3(6) . . . . ?
C92 C91 C96 C95 -0.4(6) . . . . ?
C92 C91 C96 C99 179.5(4) . . . . ?
C92 C93 C94 C95 0.4(6) . . . . ?
C92 C93 C94 C98 -179.5(4) . . . . ?
C93 C94 C95 C96 -1.2(7) . . . . ?
C94 C95 C96 C91 1.2(6) . . . . ?
C94 C95 C96 C99 -178.7(4) . . . . ?
C96 C91 C92 C93 -0.3(5) . . . . ?
C96 C91 C92 C97 -179.7(4) . . . . ?
C97 C92 C93 C94 179.7(4) . . . . ?
C98 C94 C95 C96 178.7(4) . . . . ?
C100 N8 C88 Au4 -8.2(5) . . . . ?
C100 N8 C88 N7 174.7(3) . . . . ?
C100 N8 C90 C89 -174.9(3) . . . . ?
C102 C103 C104 C105 176.1(4) . . . . ?
C102 C103 C108 C107 -176.7(4) . . . . ?
C103 C104 C105 C106 1.1(6) . . . . ?
C104 C103 C108 C107 1.0(5) . . . . ?
C104 C105 C106 C107 0.1(7) . . . . ?
C105 C106 C107 C108 -0.8(6) . . . . ?
C106 C107 C108 C103 0.2(6) . . . . ?
C108 C103 C104 C105 -1.7(6) . . . . ?
C110 C111 C112 C113 -179.0(4) . . . . ?
C110 C111 C116 C115 178.0(4) . . . . ?
C111 C112 C113 C114 0.7(8) . . . . ?
C112 C111 C116 C115 -1.8(6) . . . . ?
C112 C113 C114 C115 -1.3(8) . . . . ?
C113 C114 C115 C116 0.3(8) . . . . ?
C114 C115 C116 C111 1.3(7) . . . . ?
C116 C111 C112 C113 0.8(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ck295
_database_code_depnum_ccdc_archive 'CCDC 1059554'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;
_audit_creation_date             2015-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/7

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H70 Au4 Cu2 N4, C H2 Cl2'
_chemical_formula_sum            'C91 H72 Au4 Cl2 Cu2 N4'
_chemical_formula_weight         2207.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2232(18)
_cell_length_b                   11.3107(18)
_cell_length_c                   16.682(3)
_cell_angle_alpha                106.416(13)
_cell_angle_beta                 96.847(13)
_cell_angle_gamma                104.649(14)
_cell_volume                     1923.4(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12238
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.34
_cell_measurement_theta_min      1.92
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.261
_exptl_absorpt_correction_T_max  0.4785
_exptl_absorpt_correction_T_min  0.1435
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-AREA & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.299
_exptl_crystal_size_min          0.073
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17364
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.148
_diffrn_reflns_theta_min         1.916
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5620
_reflns_number_total             8344
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         1.032
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.809
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      0.809
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0167P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0517
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H13C(0.5) H13D(0.5) H13A(0.5) H13B(0.5) C14A(0.5) C14B(0.5)
 C15A(0.5) C15B(0.5) C16A(0.5) C17A(0.5) H17A(0.5) C18A(0.5) H18A(0.5)
 C19A(0.5) H19A(0.5) C20A(0.5) H20A(0.5) C21A(0.5) H21A(0.5) C16B(0.5)
 C21B(0.5) H21B(0.5) C20B(0.5) H20B(0.5) C19B(0.5) H19B(0.5) C18B(0.5)
 H18B(0.5) C17B(0.5) H17B(0.5) Cl1(0.5) Cl2(0.5) C46(0.5) H46A(0.5) H46B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C13(H13C,H13D), C13(H13A,H13B), C46(H46A,H46B)
3.b Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C17A(H17A), C18A(H18A), C19A(H19A),
 C20A(H20A), C21A(H21A), C21B(H21B), C20B(H20B), C19B(H19B), C18B(H18B),
 C17B(H17B), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45)
3.d Fitted hexagon refined as free rotating group:
 C16A(C17A,C18A,C19A,C20A,C21A), C16B(C21B,C20B,C19B,C18B,C17B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.60596(2) 0.19142(2) 0.55206(2) 0.02361(6) Uani 1 1 d . . . . .
Au2 Au 0.40417(2) 0.57733(2) 0.54302(2) 0.02909(7) Uani 1 1 d . . . . .
Cu1 Cu 0.58531(6) 0.48501(7) 0.62978(4) 0.03021(15) Uani 1 1 d . . . . .
N1 N 0.7785(5) 0.0423(5) 0.4778(3) 0.0303(11) Uani 1 1 d . . . . .
N2 N 0.6343(4) 0.0322(4) 0.3798(3) 0.0298(10) Uani 1 1 d . . . . .
C1 C 0.6767(5) 0.0811(5) 0.4662(3) 0.0244(11) Uani 1 1 d . . . . .
C2 C 0.7991(6) -0.0292(6) 0.4014(4) 0.0397(15) Uani 1 1 d . . . . .
H2 H 0.8652 -0.0672 0.3944 0.048 Uiso 1 1 calc R . . . .
C3 C 0.7094(6) -0.0350(6) 0.3398(4) 0.0387(15) Uani 1 1 d . . . . .
H3 H 0.6990 -0.0768 0.2803 0.046 Uiso 1 1 calc R . . . .
C4 C 0.8527(5) 0.0635(6) 0.5613(3) 0.0303(13) Uani 1 1 d . . . . .
C5 C 0.9398(6) 0.1859(6) 0.6044(4) 0.0351(14) Uani 1 1 d . . . . .
C6 C 1.0049(6) 0.2044(6) 0.6867(4) 0.0431(16) Uani 1 1 d . . . . .
H6 H 1.0627 0.2866 0.7190 0.052 Uiso 1 1 calc R . . . .
C7 C 0.9865(6) 0.1056(7) 0.7214(4) 0.0428(17) Uani 1 1 d . . . . .
C8 C 0.9043(6) -0.0136(7) 0.6748(4) 0.0413(15) Uani 1 1 d . . . . .
H8 H 0.8952 -0.0822 0.6980 0.050 Uiso 1 1 calc R . . . .
C9 C 0.8339(5) -0.0368(6) 0.5945(4) 0.0340(14) Uani 1 1 d . . . . .
C10 C 0.9632(7) 0.2909(6) 0.5656(5) 0.0504(18) Uani 1 1 d . . . . .
H10A H 1.0269 0.3679 0.6058 0.076 Uiso 1 1 calc R . . . .
H10B H 0.9933 0.2624 0.5128 0.076 Uiso 1 1 calc R . . . .
H10C H 0.8849 0.3115 0.5528 0.076 Uiso 1 1 calc R . . . .
C11 C 1.0613(7) 0.1290(8) 0.8091(4) 0.057(2) Uani 1 1 d . . . . .
H11A H 1.1147 0.2191 0.8325 0.085 Uiso 1 1 calc R . . . .
H11B H 1.0035 0.1115 0.8468 0.085 Uiso 1 1 calc R . . . .
H11C H 1.1142 0.0714 0.8046 0.085 Uiso 1 1 calc R . . . .
C12 C 0.7441(6) -0.1690(6) 0.5445(5) 0.0465(17) Uani 1 1 d . . . . .
H12A H 0.7436 -0.2268 0.5787 0.070 Uiso 1 1 calc R . . . .
H12B H 0.6591 -0.1622 0.5311 0.070 Uiso 1 1 calc R . . . .
H12C H 0.7711 -0.2039 0.4914 0.070 Uiso 1 1 calc R . . . .
C13 C 0.5184(5) 0.0455(6) 0.3364(4) 0.0372(14) Uani 1 1 d . . . . .
H13C H 0.4777 0.0846 0.3822 0.045 Uiso 0.5 1 calc R . P A -1
H13D H 0.5458 0.1109 0.3082 0.045 Uiso 0.5 1 calc R . P A -1
H13A H 0.4436 -0.0142 0.3452 0.045 Uiso 0.5 1 calc R . P B -2
H13B H 0.5148 0.1350 0.3603 0.045 Uiso 0.5 1 calc R . P B -2
C14A C 0.4212(10) -0.0586(11) 0.2750(8) 0.028(3) Uani 0.5 1 d . . P C -1
C14B C 0.5190(10) 0.0152(12) 0.2464(8) 0.035(3) Uani 0.5 1 d . . P C -2
C15A C 0.3412(10) -0.1505(11) 0.2244(8) 0.033(3) Uani 0.5 1 d . . P C -1
C15B C 0.5106(11) 0.0009(12) 0.1732(8) 0.036(3) Uani 0.5 1 d . . P C -2
C16A C 0.2438(7) -0.2575(8) 0.1655(6) 0.029(3) Uani 0.5 1 d . . P C -1
C17A C 0.1817(8) -0.3583(11) 0.1918(5) 0.043(4) Uani 0.5 1 d G . P C -1
H17A H 0.2070 -0.3578 0.2483 0.052 Uiso 0.5 1 calc R . P C -1
C18A C 0.0827(8) -0.4598(9) 0.1354(8) 0.063(5) Uani 0.5 1 d G . P C -1
H18A H 0.0403 -0.5286 0.1534 0.076 Uiso 0.5 1 calc R . P C -1
C19A C 0.0458(7) -0.4604(8) 0.0527(7) 0.062(5) Uani 0.5 1 d G . P C -1
H19A H -0.0218 -0.5298 0.0141 0.075 Uiso 0.5 1 calc R . P C -1
C20A C 0.1079(9) -0.3596(11) 0.0264(5) 0.057(4) Uani 0.5 1 d G . P C -1
H20A H 0.0827 -0.3601 -0.0302 0.069 Uiso 0.5 1 calc R . P C -1
C21A C 0.2069(9) -0.2582(9) 0.0827(7) 0.042(6) Uani 0.5 1 d G . P C -1
H21A H 0.2493 -0.1893 0.0647 0.050 Uiso 0.5 1 calc R . P C -1
C16B C 0.500(3) -0.015(2) 0.080(2) 0.029(5) Uani 0.5 1 d . . P C -2
C21B C 0.511(3) 0.097(2) 0.058(2) 0.036(5) Uani 0.5 1 d G . P C -2
H21B H 0.5220 0.1769 0.1013 0.043 Uiso 0.5 1 calc R . P C -2
C20B C 0.505(3) 0.092(2) -0.027(2) 0.038(6) Uani 0.5 1 d G . P C -2
H20B H 0.5119 0.1686 -0.0412 0.046 Uiso 0.5 1 calc R . P C -2
C19B C 0.488(3) -0.025(2) -0.090(2) 0.037(6) Uani 0.5 1 d G . P C -2
H19B H 0.4840 -0.0279 -0.1476 0.044 Uiso 0.5 1 calc R . P C -2
C18B C 0.478(3) -0.136(2) -0.068(2) 0.050(7) Uani 0.5 1 d G . P C -2
H18B H 0.4663 -0.2162 -0.1115 0.061 Uiso 0.5 1 calc R . P C -2
C17B C 0.484(3) -0.131(2) 0.016(2) 0.040(6) Uani 0.5 1 d G . P C -2
H17B H 0.4764 -0.2079 0.0310 0.048 Uiso 0.5 1 calc R . P C -2
C22 C 0.5354(5) 0.3004(5) 0.6382(3) 0.0243(12) Uani 1 1 d . . . . .
C23 C 0.4861(5) 0.3607(5) 0.6919(3) 0.0276(12) Uani 1 1 d . . . . .
C24 C 0.4232(5) 0.4010(5) 0.7614(4) 0.0271(12) Uani 1 1 d . . . . .
C25 C 0.4462(5) 0.3649(6) 0.8337(4) 0.0352(14) Uani 1 1 d . . . . .
H25 H 0.5017 0.3146 0.8363 0.042 Uiso 1 1 calc R . . . .
C26 C 0.3888(7) 0.4016(7) 0.9019(4) 0.0515(18) Uani 1 1 d . . . . .
H26 H 0.4036 0.3748 0.9503 0.062 Uiso 1 1 calc R . . . .
C27 C 0.3105(7) 0.4771(7) 0.8992(5) 0.055(2) Uani 1 1 d . . . . .
H27 H 0.2743 0.5058 0.9469 0.066 Uiso 1 1 calc R . . . .
C28 C 0.2845(7) 0.5110(7) 0.8278(5) 0.054(2) Uani 1 1 d . . . . .
H28 H 0.2277 0.5601 0.8254 0.065 Uiso 1 1 calc R . . . .
C29 C 0.3410(6) 0.4741(6) 0.7586(5) 0.0456(16) Uani 1 1 d . . . . .
H29 H 0.3233 0.4988 0.7096 0.055 Uiso 1 1 calc R . . . .
C30 C 0.5312(5) 0.6591(5) 0.6532(4) 0.0260(12) Uani 1 1 d . . . . .
C31 C 0.5982(5) 0.6981(5) 0.7232(4) 0.0312(13) Uani 1 1 d . . . . .
C32 C 0.6800(5) 0.7562(6) 0.8075(4) 0.0312(13) Uani 1 1 d . . . . .
C33 C 0.6977(5) 0.6828(7) 0.8595(4) 0.0399(15) Uani 1 1 d . . . . .
H33 H 0.6555 0.5926 0.8399 0.048 Uiso 1 1 calc R . . . .
C34 C 0.7769(6) 0.7397(8) 0.9402(5) 0.0545(19) Uani 1 1 d . . . . .
H34 H 0.7895 0.6881 0.9746 0.065 Uiso 1 1 calc R . . . .
C35 C 0.8361(6) 0.8703(8) 0.9697(5) 0.056(2) Uani 1 1 d . . . . .
H35 H 0.8884 0.9099 1.0251 0.067 Uiso 1 1 calc R . . . .
C36 C 0.8193(6) 0.9440(7) 0.9183(4) 0.0456(16) Uani 1 1 d . . . . .
H36 H 0.8617 1.0342 0.9383 0.055 Uiso 1 1 calc R . . . .
C37 C 0.7426(5) 0.8890(6) 0.8389(4) 0.0352(14) Uani 1 1 d . . . . .
H37 H 0.7318 0.9415 0.8048 0.042 Uiso 1 1 calc R . . . .
C38 C 0.2620(5) 0.4898(5) 0.4389(4) 0.0268(12) Uani 1 1 d . . . . .
C39 C 0.1646(5) 0.4341(5) 0.3901(4) 0.0319(13) Uani 1 1 d . . . . .
C40 C 0.0441(5) 0.3632(5) 0.3340(4) 0.0311(13) Uani 1 1 d . . . . .
C41 C -0.0663(5) 0.3624(6) 0.3646(4) 0.0386(15) Uani 1 1 d . . . . .
H41 H -0.0617 0.4101 0.4223 0.046 Uiso 1 1 calc R . . . .
C42 C -0.1830(6) 0.2923(7) 0.3114(5) 0.0511(19) Uani 1 1 d . . . . .
H42 H -0.2582 0.2925 0.3321 0.061 Uiso 1 1 calc R . . . .
C43 C -0.1876(7) 0.2219(7) 0.2272(6) 0.064(2) Uani 1 1 d . . . . .
H43 H -0.2670 0.1722 0.1909 0.077 Uiso 1 1 calc R . . . .
C44 C -0.0814(7) 0.2224(6) 0.1955(5) 0.0525(19) Uani 1 1 d . . . . .
H44 H -0.0866 0.1757 0.1374 0.063 Uiso 1 1 calc R . . . .
C45 C 0.0343(6) 0.2920(6) 0.2490(4) 0.0429(16) Uani 1 1 d . . . . .
H45 H 0.1087 0.2912 0.2274 0.051 Uiso 1 1 calc R . . . .
Cl1 Cl 0.1294(6) -0.4301(5) 0.2031(3) 0.0717(12) Uani 0.5 1 d . . P D -2
Cl2 Cl 0.2278(6) -0.2602(6) 0.1104(5) 0.0698(17) Uani 0.5 1 d . . P D -2
C46 C 0.2281(15) -0.2785(16) 0.2080(10) 0.043(4) Uani 0.5 1 d . . P D -2
H46A H 0.2002 -0.2094 0.2445 0.052 Uiso 0.5 1 calc R . P D -2
H46B H 0.3152 -0.2684 0.2350 0.052 Uiso 0.5 1 calc R . P D -2


_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 2.000(5) . ?
Au1 C22 1.993(5) . ?
Au2 Au2 3.3118(7) 2_666 ?
Au2 Cu1 2.7920(9) 2_666 ?
Au2 Cu1 2.9230(8) . ?
Au2 C30 2.004(5) . ?
Au2 C38 2.028(5) . ?
Cu1 Au2 2.7920(9) 2_666 ?
Cu1 C22 2.071(5) . ?
Cu1 C23 2.144(6) . ?
Cu1 C30 2.151(5) . ?
Cu1 C31 2.430(6) . ?
Cu1 C38 2.176(5) 2_666 ?
N1 C1 1.335(7) . ?
N1 C2 1.383(7) . ?
N1 C4 1.458(7) . ?
N2 C1 1.366(7) . ?
N2 C3 1.380(7) . ?
N2 C13 1.475(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.325(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(8) . ?
C4 C9 1.378(8) . ?
C5 C6 1.409(9) . ?
C5 C10 1.487(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(10) . ?
C7 C8 1.372(9) . ?
C7 C11 1.513(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(9) . ?
C9 C12 1.511(9) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14A 1.424(13) . ?
C13 C14B 1.444(14) . ?
C14A C15A 1.205(15) . ?
C14B C15B 1.175(17) . ?
C15A C16A 1.424(13) . ?
C15B C16B 1.51(4) . ?
C16A C17A 1.3900 . ?
C16A C21A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C18A 1.3900 . ?
C18A H18A 0.9500 . ?
C18A C19A 1.3900 . ?
C19A H19A 0.9500 . ?
C19A C20A 1.3900 . ?
C20A H20A 0.9500 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C16B C21B 1.3900 . ?
C16B C17B 1.3900 . ?
C21B H21B 0.9500 . ?
C21B C20B 1.3900 . ?
C20B H20B 0.9500 . ?
C20B C19B 1.3900 . ?
C19B H19B 0.9500 . ?
C19B C18B 1.3900 . ?
C18B H18B 0.9500 . ?
C18B C17B 1.3900 . ?
C17B H17B 0.9500 . ?
C22 C23 1.241(7) . ?
C23 C24 1.452(7) . ?
C24 C25 1.394(8) . ?
C24 C29 1.392(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.206(8) . ?
C31 C32 1.454(8) . ?
C32 C33 1.390(8) . ?
C32 C37 1.399(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.397(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.369(8) . ?
C37 H37 0.9500 . ?
C38 Cu1 2.176(5) 2_666 ?
C38 C39 1.185(7) . ?
C39 C40 1.439(8) . ?
C40 C41 1.395(8) . ?
C40 C45 1.394(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.359(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(9) . ?
C45 H45 0.9500 . ?
Cl1 C46 1.764(18) . ?
Cl2 C46 1.70(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

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
C22 Au1 C1 179.5(2) . . ?
Cu1 Au2 Au2 52.760(19) . 2_666 ?
Cu1 Au2 Au2 56.454(17) 2_666 2_666 ?
Cu1 Au2 Cu1 109.21(2) 2_666 . ?
C30 Au2 Au2 90.05(15) . 2_666 ?
C30 Au2 Cu1 135.24(16) . 2_666 ?
C30 Au2 Cu1 47.37(15) . . ?
C30 Au2 C38 174.0(2) . . ?
C38 Au2 Au2 93.95(15) . 2_666 ?
C38 Au2 Cu1 50.71(15) . 2_666 ?
C38 Au2 Cu1 133.08(15) . . ?
Au2 Cu1 Au2 70.79(2) 2_666 . ?
C22 Cu1 Au2 98.97(16) . 2_666 ?
C22 Cu1 Au2 121.13(14) . . ?
C22 Cu1 C23 34.2(2) . . ?
C22 Cu1 C30 143.3(2) . . ?
C22 Cu1 C31 134.9(2) . . ?
C22 Cu1 C38 110.3(2) . 2_666 ?
C23 Cu1 Au2 108.19(14) . . ?
C23 Cu1 Au2 127.21(15) . 2_666 ?
C23 Cu1 C30 110.9(2) . . ?
C23 Cu1 C31 102.2(2) . . ?
C23 Cu1 C38 142.6(2) . 2_666 ?
C30 Cu1 Au2 43.27(15) . . ?
C30 Cu1 Au2 102.37(16) . 2_666 ?
C30 Cu1 C31 29.75(19) . . ?
C30 Cu1 C38 106.1(2) . 2_666 ?
C31 Cu1 Au2 72.84(14) . . ?
C31 Cu1 Au2 125.29(15) . 2_666 ?
C38 Cu1 Au2 102.36(14) 2_666 . ?
C38 Cu1 Au2 46.14(15) 2_666 2_666 ?
C38 Cu1 C31 107.0(2) 2_666 . ?
C1 N1 C2 111.8(5) . . ?
C1 N1 C4 124.0(4) . . ?
C2 N1 C4 124.0(5) . . ?
C1 N2 C3 111.8(5) . . ?
C1 N2 C13 123.1(4) . . ?
C3 N2 C13 125.1(5) . . ?
N1 C1 Au1 129.4(4) . . ?
N1 C1 N2 103.1(4) . . ?
N2 C1 Au1 127.4(4) . . ?
N1 C2 H2 126.4 . . ?
C3 C2 N1 107.3(5) . . ?
C3 C2 H2 126.4 . . ?
N2 C3 H3 127.0 . . ?
C2 C3 N2 106.0(5) . . ?
C2 C3 H3 127.0 . . ?
C5 C4 N1 118.2(5) . . ?
C9 C4 N1 118.7(5) . . ?
C9 C4 C5 123.1(5) . . ?
C4 C5 C6 116.4(6) . . ?
C4 C5 C10 122.2(6) . . ?
C6 C5 C10 121.3(6) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.3(6) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C11 119.4(7) . . ?
C8 C7 C6 119.6(6) . . ?
C8 C7 C11 120.9(7) . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.8(6) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C8 117.6(6) . . ?
C4 C9 C12 121.6(6) . . ?
C8 C9 C12 120.7(6) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13C 106.2 . . ?
N2 C13 H13D 106.2 . . ?
N2 C13 H13A 110.0 . . ?
N2 C13 H13B 110.0 . . ?
H13C C13 H13D 106.4 . . ?
H13A C13 H13B 108.4 . . ?
C14A C13 N2 124.4(6) . . ?
C14A C13 H13C 106.2 . . ?
C14A C13 H13D 106.2 . . ?
C14B C13 N2 108.4(6) . . ?
C14B C13 H13A 110.0 . . ?
C14B C13 H13B 110.0 . . ?
C15A C14A C13 177.0(11) . . ?
C15B C14B C13 171.6(12) . . ?
C14A C15A C16A 178.3(11) . . ?
C14B C15B C16B 178.9(15) . . ?
C17A C16A C15A 120.0(9) . . ?
C17A C16A C21A 120.0 . . ?
C21A C16A C15A 119.9(9) . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C16A C21A H21A 120.0 . . ?
C20A C21A C16A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21B C16B C15B 116.1(11) . . ?
C21B C16B C17B 120.0 . . ?
C17B C16B C15B 123.9(11) . . ?
C16B C21B H21B 120.0 . . ?
C16B C21B C20B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B C20B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
Au1 C22 Cu1 107.9(3) . . ?
C23 C22 Au1 175.8(5) . . ?
C23 C22 Cu1 76.2(4) . . ?
C22 C23 Cu1 69.7(4) . . ?
C22 C23 C24 164.9(6) . . ?
C24 C23 Cu1 125.1(4) . . ?
C25 C24 C23 118.7(5) . . ?
C29 C24 C23 122.5(5) . . ?
C29 C24 C25 118.8(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(6) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(7) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(6) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(6) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 119.8(7) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
Au2 C30 Cu1 89.4(2) . . ?
C31 C30 Au2 172.1(5) . . ?
C31 C30 Cu1 88.1(4) . . ?
C30 C31 Cu1 62.2(3) . . ?
C30 C31 C32 175.1(6) . . ?
C32 C31 Cu1 122.2(4) . . ?
C33 C32 C31 121.5(6) . . ?
C33 C32 C37 117.9(6) . . ?
C37 C32 C31 120.6(6) . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(6) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(7) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.5(6) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(6) . . ?
C37 C36 H36 119.5 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.7(6) . . ?
C36 C37 H37 119.7 . . ?
Au2 C38 Cu1 83.15(19) . 2_666 ?
C39 C38 Au2 166.4(5) . . ?
C39 C38 Cu1 110.2(5) . 2_666 ?
C38 C39 C40 177.0(6) . . ?
C41 C40 C39 120.1(5) . . ?
C45 C40 C39 121.6(5) . . ?
C45 C40 C41 118.3(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(6) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.8(7) . . ?
C43 C42 H42 120.6 . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.7(6) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.0(7) . . ?
C45 C44 H44 120.5 . . ?
C40 C45 H45 119.2 . . ?
C44 C45 C40 121.5(6) . . ?
C44 C45 H45 119.2 . . ?
Cl1 C46 H46A 109.0 . . ?
Cl1 C46 H46B 109.0 . . ?
Cl2 C46 Cl1 112.8(9) . . ?
Cl2 C46 H46A 109.0 . . ?
Cl2 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 C22 C23 C24 -169(2) . . . . ?
Cu1 C23 C24 C25 -131.3(5) . . . . ?
Cu1 C23 C24 C29 48.8(7) . . . . ?
Cu1 C31 C32 C33 -37.7(7) . . . . ?
Cu1 C31 C32 C37 142.9(5) . . . . ?
N1 C2 C3 N2 -0.7(7) . . . . ?
N1 C4 C5 C6 176.9(5) . . . . ?
N1 C4 C5 C10 -3.4(8) . . . . ?
N1 C4 C9 C8 -179.0(5) . . . . ?
N1 C4 C9 C12 3.4(8) . . . . ?
C1 N1 C2 C3 0.7(7) . . . . ?
C1 N1 C4 C5 -79.7(7) . . . . ?
C1 N1 C4 C9 100.0(6) . . . . ?
C1 N2 C3 C2 0.4(7) . . . . ?
C1 N2 C13 C14A -130.2(8) . . . . ?
C1 N2 C13 C14B 164.8(7) . . . . ?
C2 N1 C1 Au1 -177.5(4) . . . . ?
C2 N1 C1 N2 -0.4(6) . . . . ?
C2 N1 C4 C5 105.8(7) . . . . ?
C2 N1 C4 C9 -74.6(8) . . . . ?
C3 N2 C1 Au1 177.2(4) . . . . ?
C3 N2 C1 N1 0.0(6) . . . . ?
C3 N2 C13 C14A 46.6(10) . . . . ?
C3 N2 C13 C14B -18.4(9) . . . . ?
C4 N1 C1 Au1 7.3(8) . . . . ?
C4 N1 C1 N2 -175.6(5) . . . . ?
C4 N1 C2 C3 175.9(5) . . . . ?
C4 C5 C6 C7 2.1(8) . . . . ?
C5 C4 C9 C8 0.7(8) . . . . ?
C5 C4 C9 C12 -176.9(5) . . . . ?
C5 C6 C7 C8 0.7(9) . . . . ?
C5 C6 C7 C11 178.3(6) . . . . ?
C6 C7 C8 C9 -3.0(9) . . . . ?
C7 C8 C9 C4 2.4(8) . . . . ?
C7 C8 C9 C12 180.0(6) . . . . ?
C9 C4 C5 C6 -2.8(8) . . . . ?
C9 C4 C5 C10 177.0(5) . . . . ?
C10 C5 C6 C7 -177.6(6) . . . . ?
C11 C7 C8 C9 179.4(6) . . . . ?
C13 N2 C1 Au1 -5.6(8) . . . . ?
C13 N2 C1 N1 177.2(5) . . . . ?
C13 N2 C3 C2 -176.7(5) . . . . ?
C15A C16A C17A C18A 177.0(9) . . . . ?
C15A C16A C21A C20A -177.0(9) . . . . ?
C15B C16B C21B C20B 178.7(13) . . . . ?
C15B C16B C17B C18B -178.6(14) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C16A C21A C20A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C16A 0.0 . . . . ?
C21A C16A C17A C18A 0.0 . . . . ?
C16B C21B C20B C19B 0.0 . . . . ?
C21B C16B C17B C18B 0.0 . . . . ?
C21B C20B C19B C18B 0.0 . . . . ?
C20B C19B C18B C17B 0.0 . . . . ?
C19B C18B C17B C16B 0.0 . . . . ?
C17B C16B C21B C20B 0.0 . . . . ?
C22 C23 C24 C25 36(2) . . . . ?
C22 C23 C24 C29 -144(2) . . . . ?
C23 C24 C25 C26 179.7(6) . . . . ?
C23 C24 C29 C28 -179.3(6) . . . . ?
C24 C25 C26 C27 -1.5(10) . . . . ?
C25 C24 C29 C28 0.7(9) . . . . ?
C25 C26 C27 C28 3.0(11) . . . . ?
C26 C27 C28 C29 -2.6(12) . . . . ?
C27 C28 C29 C24 0.7(11) . . . . ?
C29 C24 C25 C26 -0.4(9) . . . . ?
C31 C32 C33 C34 179.8(6) . . . . ?
C31 C32 C37 C36 179.8(5) . . . . ?
C32 C33 C34 C35 1.3(10) . . . . ?
C33 C32 C37 C36 0.3(9) . . . . ?
C33 C34 C35 C36 -1.5(11) . . . . ?
C34 C35 C36 C37 1.2(11) . . . . ?
C35 C36 C37 C32 -0.5(10) . . . . ?
C37 C32 C33 C34 -0.7(9) . . . . ?
C39 C40 C41 C42 -178.8(6) . . . . ?
C39 C40 C45 C44 179.1(6) . . . . ?
C40 C41 C42 C43 0.6(10) . . . . ?
C41 C40 C45 C44 0.4(9) . . . . ?
C41 C42 C43 C44 -1.5(11) . . . . ?
C42 C43 C44 C45 1.7(12) . . . . ?
C43 C44 C45 C40 -1.2(11) . . . . ?
C45 C40 C41 C42 -0.1(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ck345kl
_database_code_depnum_ccdc_archive 'CCDC 1059555'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;
_audit_creation_date             2015-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/7

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H70 Ag2 Au4 N4, C H2 Cl2'
_chemical_formula_sum            'C91 H72 Ag2 Au4 Cl2 N4'
_chemical_formula_weight         2296.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3173(6)
_cell_length_b                   11.3624(6)
_cell_length_c                   16.9117(9)
_cell_angle_alpha                108.028(4)
_cell_angle_beta                 96.042(4)
_cell_angle_gamma                105.373(4)
_cell_volume                     1951.90(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7063
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      1.91
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.097
_exptl_absorpt_correction_T_max  0.6715
_exptl_absorpt_correction_T_min  0.3656
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1090
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14184
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         26.055
_diffrn_reflns_theta_min         1.906
_diffrn_ambient_temperature      200
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4456
_reflns_number_total             7473
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'ShelXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         1.000
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7473
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      0.901
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0904
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C20A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq,
Uanis(C18A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C21A) \\sim Ueq,
Uanis(C14A) \\sim Ueq, Uanis(C14B) \\sim Ueq, Uanis(C16B) \\sim Ueq,
Uanis(C15B) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C21B) \\sim Ueq,
Uanis(C18B) \\sim Ueq, Uanis(C20B) \\sim Ueq, Uanis(C17B) \\sim Ueq,
Uanis(C19B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H13A(0.5) H13B(0.5) H13C(0.5) H13D(0.5) C14A(0.5) C14B(0.5)
 C15A(0.5) C15B(0.5) C16A(0.5) C17A(0.5) H17A(0.5) C18A(0.5) H18A(0.5)
 C19A(0.5) H19A(0.5) C20A(0.5) H20A(0.5) C21A(0.5) H21A(0.5) C16B(0.5)
 C17B(0.5) H17B(0.5) C18B(0.5) H18B(0.5) C19B(0.5) H19B(0.5) C20B(0.5)
 H20B(0.5) C21B(0.5) H21B(0.5) Cl1(0.5) Cl2(0.5) C46(0.5) H46A(0.5) H46B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C13(H13C,H13D), C46(H46A,H46B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C17A(H17A), C18A(H18A), C19A(H19A),
 C20A(H20A), C21A(H21A), C17B(H17B), C18B(H18B), C19B(H19B), C20B(H20B),
 C21B(H21B), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45)
4.c Fitted hexagon refined as free rotating group:
 C16A(C17A,C18A,C19A,C20A,C21A)
4.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.39735(4) 0.31676(4) 0.44844(3) 0.03971(12) Uani 1 1 d . . . . .
Au2 Au 0.39252(4) 0.07768(4) 0.56700(3) 0.04078(13) Uani 1 1 d . . . . .
Ag1 Ag 0.40396(7) 0.02465(8) 0.38623(5) 0.0456(2) Uani 1 1 d . . . . .
N1 N 0.2199(8) 0.4557(8) 0.5234(5) 0.042(2) Uani 1 1 d . . . . .
N2 N 0.3569(8) 0.4622(8) 0.6216(5) 0.044(2) Uani 1 1 d . . . . .
C1 C 0.3207(9) 0.4184(9) 0.5358(6) 0.038(2) Uani 1 1 d . . . . .
C2 C 0.1892(11) 0.5212(11) 0.5992(7) 0.050(3) Uani 1 1 d . . . . .
H2 H 0.1217 0.5559 0.6058 0.060 Uiso 1 1 calc R . . . .
C3 C 0.2758(12) 0.5240(10) 0.6599(7) 0.051(3) Uani 1 1 d . . . . .
H3 H 0.2814 0.5617 0.7193 0.061 Uiso 1 1 calc R . . . .
C4 C 0.1489(9) 0.4308(9) 0.4387(6) 0.037(2) Uani 1 1 d . . . . .
C5 C 0.1743(9) 0.5339(10) 0.4080(7) 0.041(2) Uani 1 1 d . . . . .
C6 C 0.1087(10) 0.5088(11) 0.3273(7) 0.048(3) Uani 1 1 d . . . . .
H6 H 0.1255 0.5759 0.3038 0.058 Uiso 1 1 calc R . . . .
C7 C 0.0215(10) 0.3922(12) 0.2804(7) 0.047(3) Uani 1 1 d . . . . .
C8 C -0.0041(10) 0.2939(11) 0.3146(7) 0.050(3) Uani 1 1 d . . . . .
H8 H -0.0663 0.2128 0.2830 0.060 Uiso 1 1 calc R . . . .
C9 C 0.0601(10) 0.3125(10) 0.3947(7) 0.045(3) Uani 1 1 d . . . . .
C10 C 0.2700(11) 0.6651(10) 0.4578(8) 0.059(3) Uani 1 1 d . . . . .
H10A H 0.2863 0.7165 0.4208 0.088 Uiso 1 1 calc GR . . . .
H10B H 0.3479 0.6527 0.4794 0.088 Uiso 1 1 calc GR . . . .
H10C H 0.2379 0.7112 0.5056 0.088 Uiso 1 1 calc GR . . . .
C11 C -0.0499(13) 0.3686(14) 0.1933(8) 0.075(4) Uani 1 1 d . . . . .
H11A H -0.0776 0.4438 0.1948 0.112 Uiso 1 1 calc GR . . . .
H11B H -0.1229 0.2902 0.1766 0.112 Uiso 1 1 calc GR . . . .
H11C H 0.0046 0.3564 0.1521 0.112 Uiso 1 1 calc GR . . . .
C12 C 0.0304(11) 0.2075(11) 0.4342(8) 0.061(3) Uani 1 1 d . . . . .
H12A H 0.1035 0.1784 0.4418 0.092 Uiso 1 1 calc GR . . . .
H12B H -0.0407 0.1334 0.3967 0.092 Uiso 1 1 calc GR . . . .
H12C H 0.0090 0.2429 0.4894 0.092 Uiso 1 1 calc GR . . . .
C13 C 0.4673(10) 0.4449(10) 0.6647(7) 0.050(3) Uani 1 1 d . . . . .
H13A H 0.4640 0.3523 0.6420 0.060 Uiso 0.5 1 calc R . P A -2
H13B H 0.5444 0.4985 0.6543 0.060 Uiso 0.5 1 calc R . P A -2
H13C H 0.4357 0.3857 0.6955 0.060 Uiso 0.5 1 calc R . P B -1
H13D H 0.5035 0.3965 0.6194 0.060 Uiso 0.5 1 calc R . P B -1
C14A C 0.4695(18) 0.4845(19) 0.7562(13) 0.038(4) Uani 0.5 1 d . U P C -2
C14B C 0.5670(18) 0.5478(19) 0.7216(13) 0.039(5) Uani 0.5 1 d . U P C -1
C15A C 0.4767(19) 0.496(2) 0.8275(14) 0.045(5) Uani 0.5 1 d . U P C -2
C15B C 0.6498(19) 0.642(2) 0.7750(14) 0.043(5) Uani 0.5 1 d . U P C -1
C16A C 0.480(2) 0.4755(19) 0.9139(15) 0.039(6) Uani 0.5 1 d . U P C -2
C17A C 0.469(2) 0.3625(16) 0.9325(16) 0.049(7) Uani 0.5 1 d G U P C -2
H17A H 0.4504 0.2811 0.8878 0.059 Uiso 0.5 1 calc R . P C -2
C18A C 0.485(2) 0.3688(16) 1.0165(17) 0.055(7) Uani 0.5 1 d G U P C -2
H18A H 0.4767 0.2916 1.0292 0.066 Uiso 0.5 1 calc R . P C -2
C19A C 0.512(2) 0.4880(18) 1.0819(15) 0.039(6) Uani 0.5 1 d G U P C -2
H19A H 0.5222 0.4922 1.1393 0.047 Uiso 0.5 1 calc R . P C -2
C20A C 0.523(2) 0.6009(16) 1.0633(15) 0.045(6) Uani 0.5 1 d G U P C -2
H20A H 0.5415 0.6823 1.1080 0.054 Uiso 0.5 1 calc R . P C -2
C21A C 0.507(2) 0.5946(17) 0.9793(16) 0.045(6) Uani 0.5 1 d G U P C -2
H21A H 0.5152 0.6718 0.9666 0.054 Uiso 0.5 1 calc R . P C -2
C16B C 0.746(3) 0.748(3) 0.836(2) 0.046(7) Uani 0.5 1 d . U P C -1
C17B C 0.781(4) 0.754(4) 0.914(2) 0.049(9) Uani 0.5 1 d . U P C -1
H17B H 0.7360 0.6878 0.9330 0.059 Uiso 0.5 1 calc R . P C -1
C18B C 0.892(3) 0.867(3) 0.9755(19) 0.079(8) Uani 0.5 1 d . U P C -1
H18B H 0.9259 0.8701 1.0303 0.095 Uiso 0.5 1 calc R . P C -1
C19B C 0.940(3) 0.965(3) 0.942(2) 0.084(8) Uani 0.5 1 d . U P C -1
H19B H 0.9986 1.0447 0.9803 0.101 Uiso 0.5 1 calc R . P C -1
C20B C 0.912(4) 0.956(4) 0.864(3) 0.101(12) Uani 0.5 1 d . U P C -1
H20B H 0.9613 1.0207 0.8462 0.122 Uiso 0.5 1 calc R . P C -1
C21B C 0.813(3) 0.855(3) 0.8056(17) 0.047(6) Uani 0.5 1 d . U P C -1
H21B H 0.7878 0.8538 0.7498 0.057 Uiso 0.5 1 calc R . P C -1
C22 C 0.4678(9) 0.2223(8) 0.3628(6) 0.036(2) Uani 1 1 d . . . . .
C23 C 0.5218(10) 0.1660(10) 0.3051(7) 0.044(2) Uani 1 1 d . . . . .
C24 C 0.5805(9) 0.1165(10) 0.2330(7) 0.046(3) Uani 1 1 d . . . . .
C25 C 0.5549(10) 0.1474(10) 0.1603(6) 0.044(2) Uani 1 1 d . . . . .
H25 H 0.5023 0.1995 0.1580 0.052 Uiso 1 1 calc R . . . .
C26 C 0.6072(13) 0.1010(14) 0.0927(10) 0.078(4) Uani 1 1 d . . . . .
H26 H 0.5902 0.1201 0.0427 0.093 Uiso 1 1 calc R . . . .
C27 C 0.6870(13) 0.0240(13) 0.0970(9) 0.078(4) Uani 1 1 d . . . . .
H27 H 0.7227 -0.0087 0.0498 0.094 Uiso 1 1 calc R . . . .
C28 C 0.7124(11) -0.0031(12) 0.1706(9) 0.064(3) Uani 1 1 d . . . . .
H28 H 0.7659 -0.0540 0.1737 0.077 Uiso 1 1 calc R . . . .
C29 C 0.6606(11) 0.0435(12) 0.2386(8) 0.060(3) Uani 1 1 d . . . . .
H29 H 0.6790 0.0262 0.2892 0.072 Uiso 1 1 calc R . . . .
C30 C 0.2486(9) -0.0104(10) 0.4684(7) 0.044(2) Uani 1 1 d . . . . .
C31 C 0.1564(9) -0.0658(9) 0.4112(7) 0.039(2) Uani 1 1 d . . . . .
C32 C 0.0481(9) -0.1369(9) 0.3437(6) 0.039(2) Uani 1 1 d . . . . .
C33 C -0.0716(9) -0.1444(10) 0.3568(7) 0.044(2) Uani 1 1 d . . . . .
H33 H -0.0842 -0.1019 0.4117 0.053 Uiso 1 1 calc R . . . .
C34 C -0.1727(10) -0.2136(12) 0.2903(9) 0.062(4) Uani 1 1 d . . . . .
H34 H -0.2544 -0.2171 0.3003 0.074 Uiso 1 1 calc R . . . .
C35 C -0.1591(11) -0.2783(12) 0.2094(9) 0.063(3) Uani 1 1 d . . . . .
H35 H -0.2296 -0.3273 0.1642 0.076 Uiso 1 1 calc R . . . .
C36 C -0.0383(12) -0.2684(12) 0.1972(8) 0.067(4) Uani 1 1 d . . . . .
H36 H -0.0251 -0.3088 0.1421 0.080 Uiso 1 1 calc R . . . .
C37 C 0.0629(10) -0.2011(11) 0.2636(7) 0.053(3) Uani 1 1 d . . . . .
H37 H 0.1445 -0.1988 0.2540 0.063 Uiso 1 1 calc R . . . .
C38 C 0.5282(9) 0.1603(10) 0.6719(7) 0.044(3) Uani 1 1 d . . . . .
C39 C 0.5990(9) 0.2084(10) 0.7405(7) 0.043(2) Uani 1 1 d . . . . .
C40 C 0.6816(9) 0.2709(11) 0.8233(6) 0.041(2) Uani 1 1 d . . . . .
C41 C 0.7412(9) 0.4025(11) 0.8549(7) 0.048(3) Uani 1 1 d . . . . .
H41 H 0.7308 0.4537 0.8214 0.058 Uiso 1 1 calc R . . . .
C42 C 0.8155(11) 0.4607(12) 0.9342(7) 0.059(3) Uani 1 1 d . . . . .
H42 H 0.8547 0.5525 0.9558 0.071 Uiso 1 1 calc R . . . .
C43 C 0.8342(11) 0.3889(15) 0.9827(8) 0.071(4) Uani 1 1 d . . . . .
H43 H 0.8852 0.4308 1.0382 0.085 Uiso 1 1 calc R . . . .
C44 C 0.7792(11) 0.2558(14) 0.9515(8) 0.067(4) Uani 1 1 d . . . . .
H44 H 0.7960 0.2049 0.9839 0.080 Uiso 1 1 calc R . . . .
C45 C 0.6995(10) 0.1965(12) 0.8728(7) 0.056(3) Uani 1 1 d . . . . .
H45 H 0.6571 0.1053 0.8523 0.068 Uiso 1 1 calc R . . . .
Cl1 Cl 0.8697(13) 0.9418(10) 0.7989(9) 0.122(4) Uani 0.5 1 d . . P D -2
Cl2 Cl 0.7730(14) 0.7713(14) 0.8878(9) 0.101(5) Uani 0.5 1 d . . P D -2
C46 C 0.773(3) 0.784(3) 0.793(2) 0.067(9) Uani 0.5 1 d . . P D -2
H46A H 0.6859 0.7693 0.7650 0.080 Uiso 0.5 1 calc R . P D -2
H46B H 0.8033 0.7160 0.7572 0.080 Uiso 0.5 1 calc R . P D -2


_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 Ag1 3.1805(9) . ?
Au1 C1 2.003(9) . ?
Au1 C22 1.902(10) . ?
Au2 Ag1 2.9513(10) . ?
Au2 Ag1 2.9814(9) 2_656 ?
Au2 C30 1.992(11) . ?
Au2 C38 2.005(10) . ?
Ag1 Au2 2.9814(9) 2_656 ?
Ag1 C22 2.339(8) . ?
Ag1 C23 2.618(11) . ?
Ag1 C30 2.380(11) . ?
Ag1 C38 2.390(10) 2_656 ?
N1 C1 1.336(12) . ?
N1 C2 1.400(12) . ?
N1 C4 1.471(12) . ?
N2 C1 1.357(13) . ?
N2 C3 1.393(12) . ?
N2 C13 1.469(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.329(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(13) . ?
C4 C9 1.370(14) . ?
C5 C6 1.388(14) . ?
C5 C10 1.510(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.360(15) . ?
C7 C8 1.390(16) . ?
C7 C11 1.511(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(15) . ?
C9 C12 1.520(15) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 C14A 1.47(2) . ?
C13 C14B 1.39(2) . ?
C14A C15A 1.16(3) . ?
C14B C15B 1.24(3) . ?
C15A C16A 1.54(3) . ?
C15B C16B 1.41(3) . ?
C16A C17A 1.3900 . ?
C16A C21A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C18A 1.3900 . ?
C18A H18A 0.9500 . ?
C18A C19A 1.3900 . ?
C19A H19A 0.9500 . ?
C19A C20A 1.3900 . ?
C20A H20A 0.9500 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C16B C17B 1.31(5) . ?
C16B C21B 1.52(4) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.54(5) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.41(4) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.28(5) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.40(5) . ?
C21B H21B 0.9500 . ?
C22 C23 1.298(13) . ?
C23 C24 1.479(15) . ?
C24 C25 1.402(15) . ?
C24 C29 1.396(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.367(17) . ?
C26 H26 0.9500 . ?
C26 C27 1.425(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.218(13) . ?
C31 C32 1.438(13) . ?
C32 C33 1.380(13) . ?
C32 C37 1.376(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(18) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(17) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(15) . ?
C37 H37 0.9500 . ?
C38 Ag1 2.390(10) 2_656 ?
C38 C39 1.210(14) . ?
C39 C40 1.448(14) . ?
C40 C41 1.368(15) . ?
C40 C45 1.396(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.364(15) . ?
C42 H42 0.9500 . ?
C42 C43 1.362(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(18) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(16) . ?
C45 H45 0.9500 . ?
Cl1 C46 1.80(4) . ?
Cl2 C46 1.66(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Ag1 134.3(3) . . ?
C22 Au1 Ag1 46.9(3) . . ?
C22 Au1 C1 178.1(4) . . ?
Ag1 Au2 Ag1 98.06(2) . 2_656 ?
C30 Au2 Ag1 53.4(3) . . ?
C30 Au2 Ag1 127.5(3) . 2_656 ?
C30 Au2 C38 175.3(4) . . ?
C38 Au2 Ag1 131.1(3) . . ?
C38 Au2 Ag1 53.0(3) . 2_656 ?
Au2 Ag1 Au1 77.36(2) . . ?
Au2 Ag1 Au1 128.72(3) 2_656 . ?
Au2 Ag1 Au2 81.94(2) . 2_656 ?
C22 Ag1 Au1 36.5(2) . . ?
C22 Ag1 Au2 109.3(2) . . ?
C22 Ag1 Au2 116.1(3) . 2_656 ?
C22 Ag1 C23 29.7(3) . . ?
C22 Ag1 C30 120.0(3) . . ?
C22 Ag1 C38 126.1(4) . 2_656 ?
C23 Ag1 Au1 66.1(2) . . ?
C23 Ag1 Au2 98.2(2) . 2_656 ?
C23 Ag1 Au2 133.0(2) . . ?
C30 Ag1 Au1 84.6(2) . . ?
C30 Ag1 Au2 109.6(3) . 2_656 ?
C30 Ag1 Au2 42.2(3) . . ?
C30 Ag1 C23 148.5(3) . . ?
C30 Ag1 C38 113.8(4) . 2_656 ?
C38 Ag1 Au1 160.9(3) 2_656 . ?
C38 Ag1 Au2 112.1(3) 2_656 . ?
C38 Ag1 Au2 42.1(2) 2_656 2_656 ?
C38 Ag1 C23 96.8(3) 2_656 . ?
C1 N1 C2 113.1(9) . . ?
C1 N1 C4 123.4(8) . . ?
C2 N1 C4 123.5(8) . . ?
C1 N2 C3 110.3(8) . . ?
C1 N2 C13 122.9(9) . . ?
C3 N2 C13 126.8(9) . . ?
N1 C1 Au1 128.2(8) . . ?
N1 C1 N2 103.8(8) . . ?
N2 C1 Au1 128.0(7) . . ?
N1 C2 H2 127.8 . . ?
C3 C2 N1 104.5(9) . . ?
C3 C2 H2 127.8 . . ?
N2 C3 H3 125.8 . . ?
C2 C3 N2 108.4(9) . . ?
C2 C3 H3 125.8 . . ?
C5 C4 N1 116.8(9) . . ?
C9 C4 N1 120.3(9) . . ?
C9 C4 C5 122.9(9) . . ?
C4 C5 C10 122.6(9) . . ?
C6 C5 C4 116.4(10) . . ?
C6 C5 C10 121.0(9) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 C5 122.9(10) . . ?
C7 C6 H6 118.5 . . ?
C6 C7 C8 118.8(10) . . ?
C6 C7 C11 121.6(11) . . ?
C8 C7 C11 119.5(11) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(10) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 118.0(10) . . ?
C4 C9 C12 120.4(10) . . ?
C8 C9 C12 121.6(10) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.8 . . ?
N2 C13 H13B 109.8 . . ?
N2 C13 H13C 106.4 . . ?
N2 C13 H13D 106.4 . . ?
H13A C13 H13B 108.3 . . ?
H13C C13 H13D 106.5 . . ?
C14A C13 N2 109.2(11) . . ?
C14A C13 H13A 109.8 . . ?
C14A C13 H13B 109.8 . . ?
C14B C13 N2 123.6(12) . . ?
C14B C13 H13C 106.4 . . ?
C14B C13 H13D 106.4 . . ?
C15A C14A C13 168(2) . . ?
C15B C14B C13 175.8(19) . . ?
C14A C15A C16A 167(2) . . ?
C14B C15B C16B 179(2) . . ?
C17A C16A C15A 129.8(13) . . ?
C17A C16A C21A 120.0 . . ?
C21A C16A C15A 110.1(13) . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C16A C21A H21A 120.0 . . ?
C20A C21A C16A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C15B C16B C21B 116(3) . . ?
C17B C16B C15B 123(4) . . ?
C17B C16B C21B 120(3) . . ?
C16B C17B H17B 119.5 . . ?
C16B C17B C18B 121(4) . . ?
C18B C17B H17B 119.5 . . ?
C17B C18B H18B 123.4 . . ?
C19B C18B C17B 113(3) . . ?
C19B C18B H18B 123.4 . . ?
C18B C19B H19B 117.2 . . ?
C20B C19B C18B 126(3) . . ?
C20B C19B H19B 117.2 . . ?
C19B C20B H20B 118.6 . . ?
C19B C20B C21B 123(4) . . ?
C21B C20B H20B 118.6 . . ?
C16B C21B H21B 121.9 . . ?
C20B C21B C16B 116(3) . . ?
C20B C21B H21B 121.9 . . ?
Au1 C22 Ag1 96.6(4) . . ?
C23 C22 Au1 175.8(8) . . ?
C23 C22 Ag1 87.2(6) . . ?
C22 C23 Ag1 63.2(6) . . ?
C22 C23 C24 171.0(10) . . ?
C24 C23 Ag1 124.7(7) . . ?
C25 C24 C23 118.0(9) . . ?
C29 C24 C23 120.4(10) . . ?
C29 C24 C25 121.6(10) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.6(11) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(14) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(12) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(12) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 H29 120.3 . . ?
C28 C29 C24 119.4(12) . . ?
C28 C29 H29 120.3 . . ?
Au2 C30 Ag1 84.4(4) . . ?
C31 C30 Au2 176.4(10) . . ?
C31 C30 Ag1 99.2(8) . . ?
C30 C31 C32 177.3(10) . . ?
C33 C32 C31 121.9(10) . . ?
C37 C32 C31 119.6(9) . . ?
C37 C32 C33 118.5(9) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(10) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.2(11) . . ?
C35 C34 H34 118.9 . . ?
C34 C35 H35 121.5 . . ?
C36 C35 C34 117.1(11) . . ?
C36 C35 H35 121.5 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(12) . . ?
C37 C36 H36 119.5 . . ?
C32 C37 H37 119.4 . . ?
C36 C37 C32 121.3(11) . . ?
C36 C37 H37 119.4 . . ?
Au2 C38 Ag1 85.0(4) . 2_656 ?
C39 C38 Au2 172.4(9) . . ?
C39 C38 Ag1 98.5(7) . 2_656 ?
C38 C39 C40 177.4(11) . . ?
C41 C40 C39 121.2(10) . . ?
C41 C40 C45 119.0(10) . . ?
C45 C40 C39 119.8(10) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(11) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(12) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(11) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(13) . . ?
C45 C44 H44 120.2 . . ?
C40 C45 H45 120.1 . . ?
C44 C45 C40 119.8(12) . . ?
C44 C45 H45 120.1 . . ?
Cl1 C46 H46A 109.2 . . ?
Cl1 C46 H46B 109.2 . . ?
Cl2 C46 Cl1 112.1(16) . . ?
Cl2 C46 H46A 109.2 . . ?
Cl2 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 C23 C24 C25 131.8(9) . . . . ?
Ag1 C23 C24 C29 -49.4(13) . . . . ?
N1 C2 C3 N2 0.3(13) . . . . ?
N1 C4 C5 C6 178.7(8) . . . . ?
N1 C4 C5 C10 0.3(13) . . . . ?
N1 C4 C9 C8 -179.7(8) . . . . ?
N1 C4 C9 C12 2.4(14) . . . . ?
N2 C13 C14A C15A 136(10) . . . . ?
C1 N1 C2 C3 0.3(13) . . . . ?
C1 N1 C4 C5 -99.2(11) . . . . ?
C1 N1 C4 C9 82.6(12) . . . . ?
C1 N2 C3 C2 -0.7(13) . . . . ?
C1 N2 C13 C14A -171.4(11) . . . . ?
C1 N2 C13 C14B 122.4(14) . . . . ?
C2 N1 C1 Au1 177.5(8) . . . . ?
C2 N1 C1 N2 -0.7(11) . . . . ?
C2 N1 C4 C5 80.5(12) . . . . ?
C2 N1 C4 C9 -97.7(12) . . . . ?
C3 N2 C1 Au1 -177.4(8) . . . . ?
C3 N2 C1 N1 0.8(11) . . . . ?
C3 N2 C13 C14A 9.0(16) . . . . ?
C3 N2 C13 C14B -57.2(18) . . . . ?
C4 N1 C1 Au1 -2.7(14) . . . . ?
C4 N1 C1 N2 179.1(8) . . . . ?
C4 N1 C2 C3 -179.5(9) . . . . ?
C4 C5 C6 C7 1.7(14) . . . . ?
C5 C4 C9 C8 2.2(14) . . . . ?
C5 C4 C9 C12 -175.7(9) . . . . ?
C5 C6 C7 C8 0.5(15) . . . . ?
C5 C6 C7 C11 179.0(10) . . . . ?
C6 C7 C8 C9 -1.5(15) . . . . ?
C7 C8 C9 C4 0.2(15) . . . . ?
C7 C8 C9 C12 178.1(10) . . . . ?
C9 C4 C5 C6 -3.1(14) . . . . ?
C9 C4 C5 C10 178.4(10) . . . . ?
C10 C5 C6 C7 -179.8(10) . . . . ?
C11 C7 C8 C9 180.0(10) . . . . ?
C13 N2 C1 Au1 2.9(14) . . . . ?
C13 N2 C1 N1 -178.8(9) . . . . ?
C13 N2 C3 C2 178.9(10) . . . . ?
C13 C14A C15A C16A -23(18) . . . . ?
C14A C15A C16A C17A 3(10) . . . . ?
C14A C15A C16A C21A 178(9) . . . . ?
C15A C16A C17A C18A 175.1(17) . . . . ?
C15A C16A C21A C20A -176.0(14) . . . . ?
C15B C16B C17B C18B 175(2) . . . . ?
C15B C16B C21B C20B -176(2) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C16A C21A C20A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C16A 0.0 . . . . ?
C21A C16A C17A C18A 0.0 . . . . ?
C16B C17B C18B C19B 7(4) . . . . ?
C17B C16B C21B C20B 2(4) . . . . ?
C17B C18B C19B C20B -12(5) . . . . ?
C18B C19B C20B C21B 12(6) . . . . ?
C19B C20B C21B C16B -6(5) . . . . ?
C21B C16B C17B C18B -3(4) . . . . ?
C23 C24 C25 C26 -179.2(10) . . . . ?
C23 C24 C29 C28 179.0(11) . . . . ?
C24 C25 C26 C27 -0.7(18) . . . . ?
C25 C24 C29 C28 -2.2(18) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C26 C27 C28 C29 0(2) . . . . ?
C27 C28 C29 C24 1.0(19) . . . . ?
C29 C24 C25 C26 2.0(17) . . . . ?
C31 C32 C33 C34 -180.0(10) . . . . ?
C31 C32 C37 C36 -179.0(11) . . . . ?
C32 C33 C34 C35 0.7(18) . . . . ?
C33 C32 C37 C36 1.8(17) . . . . ?
C33 C34 C35 C36 -1(2) . . . . ?
C34 C35 C36 C37 2.3(19) . . . . ?
C35 C36 C37 C32 -3(2) . . . . ?
C37 C32 C33 C34 -0.9(16) . . . . ?
C39 C40 C41 C42 177.9(10) . . . . ?
C39 C40 C45 C44 179.4(10) . . . . ?
C40 C41 C42 C43 1.5(18) . . . . ?
C41 C40 C45 C44 -1.6(16) . . . . ?
C41 C42 C43 C44 0.9(19) . . . . ?
C42 C43 C44 C45 -3.7(19) . . . . ?
C43 C44 C45 C40 4.0(18) . . . . ?
C45 C40 C41 C42 -1.1(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
