# 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_MSB595_0m
_database_code_depnum_ccdc_archive 'CCDC 1407891'
_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
μ-(2-(Diphenylphosphanyl)-1-{[2-(diphenylphosphanyl)-1H-imidazole]methyl}-1H-imidazole-κ
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H26 Au2 Cl2 N4 P2, C H2 Cl2'
_chemical_formula_sum            'C32 H28 Au2 Cl4 N4 P2'
_chemical_formula_weight         1066.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   15.155(2)
_cell_length_b                   17.012(3)
_cell_length_c                   26.119(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6733.9(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9052
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      29.08

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_F_000             4032
_exptl_transmission_factor_min   0.140
_exptl_transmission_factor_max   0.462
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    9.147
_shelx_estimated_absorpt_T_min   0.208
_shelx_estimated_absorpt_T_max   0.462
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.14
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'

_exptl_special_details           
; 
 The diffraction data were obtained from 3 sets of 400 frames,
each of width 0.5° in ω, colllected at φ = 0.00,
90.00 and 180.00° and 2 sets of 800 frames, each of
width 0.45° in φ, collected at ω = --30.00 and 210.00°.
The scan time was 8 sec/frame.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3660
_diffrn_reflns_number            113003
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.961
_diffrn_reflns_theta_max         29.124
_diffrn_reflns_theta_full        28.500
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8941
_reflns_number_gt                7489
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2010)'
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS, 2009)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS, 2009)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2008)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0162P)²+18.6202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8941
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.98125(2) 0.27123(2) 0.68030(2) 0.01468(4) Uani 1 1 d . . . . .
Au2 Au 0.99539(2) 0.09855(2) 0.63903(2) 0.01655(4) Uani 1 1 d . . . . .
Cl1 Cl 1.01740(6) 0.33261(5) 0.60461(3) 0.02036(17) Uani 1 1 d . . . . .
Cl2 Cl 1.12689(6) 0.11661(5) 0.68169(4) 0.02162(18) Uani 1 1 d . . . . .
P1 P 0.96156(6) 0.22631(5) 0.76022(3) 0.01455(17) Uani 1 1 d . . . . .
P2 P 0.87709(6) 0.06111(6) 0.59397(4) 0.01742(18) Uani 1 1 d . . . . .
N1 N 0.9746(2) 0.07369(19) 0.79633(12) 0.0189(6) Uani 1 1 d . . . . .
N2 N 0.86378(18) 0.08705(17) 0.74115(11) 0.0147(6) Uani 1 1 d . . . . .
N3 N 0.75516(19) 0.06397(17) 0.67624(11) 0.0153(6) Uani 1 1 d . . . . .
N4 N 0.7297(2) -0.02706(19) 0.61671(12) 0.0212(7) Uani 1 1 d . . . . .
C1 C 0.8784(2) 0.2799(2) 0.79573(13) 0.0158(7) Uani 1 1 d . . . . .
C2 C 0.8817(3) 0.3617(2) 0.79509(15) 0.0216(8) Uani 1 1 d . . . . .
H2 H 0.9265 0.3877 0.7761 0.026 Uiso 1 1 calc R U . . .
C3 C 0.8200(3) 0.4056(2) 0.82201(16) 0.0249(8) Uani 1 1 d . . . . .
H3 H 0.8233 0.4614 0.8219 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7534(3) 0.3678(2) 0.84905(16) 0.0257(9) Uani 1 1 d . . . . .
H4 H 0.7107 0.3978 0.8671 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7491(3) 0.2865(2) 0.84972(14) 0.0215(8) Uani 1 1 d . . . . .
H5 H 0.7034 0.2608 0.8682 0.026 Uiso 1 1 calc R U . . .
C6 C 0.8115(2) 0.2423(2) 0.82342(14) 0.0195(7) Uani 1 1 d . . . . .
H6 H 0.8087 0.1866 0.8242 0.023 Uiso 1 1 calc R U . . .
C7 C 1.0622(2) 0.2412(2) 0.79654(13) 0.0154(7) Uani 1 1 d . . . . .
C8 C 1.1291(2) 0.2864(2) 0.77475(15) 0.0197(7) Uani 1 1 d . . . . .
H8 H 1.1249 0.3020 0.7399 0.024 Uiso 1 1 calc R U . . .
C9 C 1.2018(2) 0.3086(2) 0.80347(15) 0.0216(8) Uani 1 1 d . . . . .
H9 H 1.2462 0.3407 0.7886 0.026 Uiso 1 1 calc R U . . .
C10 C 1.2097(3) 0.2839(2) 0.85410(15) 0.0236(8) Uani 1 1 d . . . . .
H10 H 1.2595 0.2990 0.8738 0.028 Uiso 1 1 calc R U . . .
C11 C 1.1446(3) 0.2370(2) 0.87567(15) 0.0248(8) Uani 1 1 d . . . . .
H11 H 1.1503 0.2192 0.9100 0.030 Uiso 1 1 calc R U . . .
C12 C 1.0708(3) 0.2162(2) 0.84698(15) 0.0238(8) Uani 1 1 d . . . . .
H12 H 1.0260 0.1846 0.8620 0.029 Uiso 1 1 calc R U . . .
C13 C 0.9320(2) 0.1237(2) 0.76696(13) 0.0151(7) Uani 1 1 d . . . . .
C14 C 0.9327(2) 0.0027(2) 0.78966(15) 0.0215(8) Uani 1 1 d . . . . .
H14 H 0.9491 -0.0448 0.8062 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8645(2) 0.0099(2) 0.75622(14) 0.0187(7) Uani 1 1 d . . . . .
H15 H 0.8253 -0.0304 0.7455 0.022 Uiso 1 1 calc R U . . .
C16 C 0.7974(2) 0.1228(2) 0.70745(14) 0.0168(7) Uani 1 1 d . . . . .
H16A H 0.7525 0.1501 0.7285 0.020 Uiso 1 1 calc R U . . .
H16B H 0.8261 0.1623 0.6851 0.020 Uiso 1 1 calc R U . . .
C17 C 0.6767(2) 0.0281(2) 0.68899(15) 0.0194(7) Uani 1 1 d . . . . .
H17 H 0.6403 0.0393 0.7177 0.023 Uiso 1 1 calc R U . . .
C18 C 0.6622(2) -0.0268(2) 0.65188(15) 0.0212(8) Uani 1 1 d . . . . .
H18 H 0.6121 -0.0603 0.6505 0.025 Uiso 1 1 calc R U . . .
C19 C 0.7848(2) 0.0281(2) 0.63222(14) 0.0171(7) Uani 1 1 d . . . . .
C20 C 0.8258(2) 0.1322(2) 0.55230(14) 0.0211(8) Uani 1 1 d . . . . .
C21 C 0.7510(3) 0.1130(3) 0.52319(15) 0.0269(9) Uani 1 1 d . . . . .
H21 H 0.7246 0.0625 0.5263 0.032 Uiso 1 1 calc R U . . .
C22 C 0.7160(3) 0.1681(3) 0.48997(16) 0.0350(11) Uani 1 1 d . . . . .
H22 H 0.6662 0.1550 0.4697 0.042 Uiso 1 1 calc R U . . .
C23 C 0.7531(3) 0.2424(3) 0.48605(17) 0.0364(11) Uani 1 1 d . . . . .
H23 H 0.7299 0.2791 0.4622 0.044 Uiso 1 1 calc R U . . .
C24 C 0.8232(3) 0.2628(3) 0.51642(17) 0.0327(10) Uani 1 1 d . . . . .
H24 H 0.8463 0.3147 0.5151 0.039 Uiso 1 1 calc R U . . .
C25 C 0.8606(3) 0.2076(2) 0.54922(15) 0.0240(8) Uani 1 1 d . . . . .
H25 H 0.9101 0.2215 0.5696 0.029 Uiso 1 1 calc R U . . .
C26 C 0.9066(3) -0.0249(2) 0.55677(16) 0.0250(8) Uani 1 1 d . . . . .
C27 C 0.9598(3) -0.0809(3) 0.5800(2) 0.0348(10) Uani 1 1 d . . . . .
H27 H 0.9801 -0.0730 0.6140 0.042 Uiso 1 1 calc R U . . .
C28 C 0.9833(3) -0.1486(3) 0.5533(3) 0.0489(15) Uani 1 1 d . . . . .
H28 H 1.0206 -0.1864 0.5690 0.059 Uiso 1 1 calc R U . . .
C29 C 0.9530(4) -0.1608(3) 0.5046(2) 0.0516(16) Uani 1 1 d . . . . .
H29 H 0.9672 -0.2080 0.4871 0.062 Uiso 1 1 calc R U . . .
C30 C 0.9017(3) -0.1045(3) 0.4810(2) 0.0471(15) Uani 1 1 d . . . . .
H30 H 0.8817 -0.1127 0.4469 0.056 Uiso 1 1 calc R U . . .
C31 C 0.8792(3) -0.0360(3) 0.50662(17) 0.0326(10) Uani 1 1 d . . . . .
H31 H 0.8452 0.0032 0.4899 0.039 Uiso 1 1 calc R U . . .
C32 C 0.9560(3) 0.0391(3) 0.92364(17) 0.0330(10) Uani 1 1 d . . . . .
H32A H 0.9826 0.0466 0.8894 0.040 Uiso 1 1 calc R U . . .
H32B H 0.9672 -0.0159 0.9343 0.040 Uiso 1 1 calc R U . . .
Cl3 Cl 1.00681(8) 0.10363(7) 0.96757(5) 0.0388(3) Uani 1 1 d . . . . .
Cl4 Cl 0.84125(9) 0.05486(9) 0.91969(6) 0.0585(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2429(9) . ?
Au1 Cl1 2.3018(9) . ?
Au1 Au2 3.1365(5) . ?
Au2 P2 2.2373(10) . ?
Au2 Cl2 2.3037(9) . ?
P1 C13 1.810(4) . ?
P1 C1 1.811(4) . ?
P1 C7 1.814(4) . ?
P2 C20 1.803(4) . ?
P2 C19 1.808(4) . ?
P2 C26 1.813(4) . ?
N1 C13 1.315(5) . ?
N1 C14 1.375(5) . ?
N2 C15 1.370(4) . ?
N2 C13 1.383(4) . ?
N2 C16 1.469(4) . ?
N3 C17 1.377(4) . ?
N3 C19 1.377(4) . ?
N3 C16 1.441(4) . ?
N4 C19 1.320(5) . ?
N4 C18 1.376(5) . ?
C1 C2 1.394(5) . ?
C1 C6 1.400(5) . ?
C2 C3 1.388(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.391(5) . ?
C7 C8 1.394(5) . ?
C8 C9 1.384(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.358(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.364(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C25 1.389(6) . ?
C20 C21 1.404(5) . ?
C21 C22 1.383(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.387(6) . ?
C26 C31 1.387(6) . ?
C27 C28 1.392(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.368(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 Cl4 1.763(5) . ?
C32 Cl3 1.765(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 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
P1 Au1 Cl1 170.25(3) . . ?
P1 Au1 Au2 90.56(2) . . ?
Cl1 Au1 Au2 96.52(2) . . ?
P2 Au2 Cl2 170.27(3) . . ?
P2 Au2 Au1 113.12(3) . . ?
Cl2 Au2 Au1 76.59(2) . . ?
C13 P1 C1 105.24(16) . . ?
C13 P1 C7 106.96(16) . . ?
C1 P1 C7 104.32(16) . . ?
C13 P1 Au1 116.86(12) . . ?
C1 P1 Au1 113.44(12) . . ?
C7 P1 Au1 109.11(12) . . ?
C20 P2 C19 102.03(17) . . ?
C20 P2 C26 108.92(19) . . ?
C19 P2 C26 103.66(17) . . ?
C20 P2 Au2 118.16(13) . . ?
C19 P2 Au2 114.69(12) . . ?
C26 P2 Au2 108.32(14) . . ?
C13 N1 C14 105.5(3) . . ?
C15 N2 C13 106.7(3) . . ?
C15 N2 C16 125.1(3) . . ?
C13 N2 C16 128.1(3) . . ?
C17 N3 C19 106.7(3) . . ?
C17 N3 C16 123.7(3) . . ?
C19 N3 C16 129.4(3) . . ?
C19 N4 C18 105.3(3) . . ?
C2 C1 C6 119.2(3) . . ?
C2 C1 P1 118.1(3) . . ?
C6 C1 P1 122.6(3) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C12 C7 C8 119.1(3) . . ?
C12 C7 P1 122.1(3) . . ?
C8 C7 P1 118.4(3) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.5(4) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
N1 C13 N2 111.0(3) . . ?
N1 C13 P1 124.0(3) . . ?
N2 C13 P1 125.0(3) . . ?
C15 C14 N1 110.7(3) . . ?
C15 C14 H14 124.6 . . ?
N1 C14 H14 124.6 . . ?
C14 C15 N2 106.1(3) . . ?
C14 C15 H15 127.0 . . ?
N2 C15 H15 127.0 . . ?
N3 C16 N2 110.8(3) . . ?
N3 C16 H16A 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 N3 105.8(3) . . ?
C18 C17 H17 127.1 . . ?
N3 C17 H17 127.1 . . ?
C17 C18 N4 110.9(3) . . ?
C17 C18 H18 124.6 . . ?
N4 C18 H18 124.6 . . ?
N4 C19 N3 111.4(3) . . ?
N4 C19 P2 122.7(3) . . ?
N3 C19 P2 125.2(3) . . ?
C25 C20 C21 119.4(4) . . ?
C25 C20 P2 119.4(3) . . ?
C21 C20 P2 121.2(3) . . ?
C22 C21 C20 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 120.3(4) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C31 119.5(4) . . ?
C27 C26 P2 117.6(3) . . ?
C31 C26 P2 122.9(3) . . ?
C26 C27 C28 119.9(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.3(5) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.0(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.3(5) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 119.9(5) . . ?
C30 C31 H31 120.1 . . ?
C26 C31 H31 120.1 . . ?
Cl4 C32 Cl3 111.9(2) . . ?
Cl4 C32 H32A 109.2 . . ?
Cl3 C32 H32A 109.2 . . ?
Cl4 C32 H32B 109.2 . . ?
Cl3 C32 H32B 109.2 . . ?
H32A C32 H32B 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
C13 P1 C1 C2 -176.7(3) . . . . ?
C7 P1 C1 C2 70.9(3) . . . . ?
Au1 P1 C1 C2 -47.7(3) . . . . ?
C13 P1 C1 C6 3.2(3) . . . . ?
C7 P1 C1 C6 -109.3(3) . . . . ?
Au1 P1 C1 C6 132.1(3) . . . . ?
C6 C1 C2 C3 0.7(6) . . . . ?
P1 C1 C2 C3 -179.5(3) . . . . ?
C1 C2 C3 C4 -1.2(6) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 C1 -0.6(6) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
P1 C1 C6 C5 -179.6(3) . . . . ?
C13 P1 C7 C12 -50.2(3) . . . . ?
C1 P1 C7 C12 61.0(3) . . . . ?
Au1 P1 C7 C12 -177.5(3) . . . . ?
C13 P1 C7 C8 136.7(3) . . . . ?
C1 P1 C7 C8 -112.1(3) . . . . ?
Au1 P1 C7 C8 9.5(3) . . . . ?
C12 C7 C8 C9 -2.4(5) . . . . ?
P1 C7 C8 C9 170.9(3) . . . . ?
C7 C8 C9 C10 1.9(6) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C9 C10 C11 C12 -1.2(6) . . . . ?
C8 C7 C12 C11 1.0(6) . . . . ?
P1 C7 C12 C11 -172.0(3) . . . . ?
C10 C11 C12 C7 0.7(6) . . . . ?
C14 N1 C13 N2 -0.3(4) . . . . ?
C14 N1 C13 P1 -178.7(3) . . . . ?
C15 N2 C13 N1 0.6(4) . . . . ?
C16 N2 C13 N1 175.7(3) . . . . ?
C15 N2 C13 P1 179.0(3) . . . . ?
C16 N2 C13 P1 -6.0(5) . . . . ?
C1 P1 C13 N1 -106.1(3) . . . . ?
C7 P1 C13 N1 4.5(4) . . . . ?
Au1 P1 C13 N1 127.0(3) . . . . ?
C1 P1 C13 N2 75.8(3) . . . . ?
C7 P1 C13 N2 -173.6(3) . . . . ?
Au1 P1 C13 N2 -51.1(3) . . . . ?
C13 N1 C14 C15 -0.1(4) . . . . ?
N1 C14 C15 N2 0.5(4) . . . . ?
C13 N2 C15 C14 -0.6(4) . . . . ?
C16 N2 C15 C14 -175.9(3) . . . . ?
C17 N3 C16 N2 94.8(4) . . . . ?
C19 N3 C16 N2 -79.4(4) . . . . ?
C15 N2 C16 N3 -23.2(5) . . . . ?
C13 N2 C16 N3 162.6(3) . . . . ?
C19 N3 C17 C18 -0.8(4) . . . . ?
C16 N3 C17 C18 -176.1(3) . . . . ?
N3 C17 C18 N4 0.8(4) . . . . ?
C19 N4 C18 C17 -0.6(4) . . . . ?
C18 N4 C19 N3 0.0(4) . . . . ?
C18 N4 C19 P2 -170.8(3) . . . . ?
C17 N3 C19 N4 0.5(4) . . . . ?
C16 N3 C19 N4 175.5(3) . . . . ?
C17 N3 C19 P2 171.1(3) . . . . ?
C16 N3 C19 P2 -13.9(5) . . . . ?
C20 P2 C19 N4 83.5(3) . . . . ?
C26 P2 C19 N4 -29.7(4) . . . . ?
Au2 P2 C19 N4 -147.5(3) . . . . ?
C20 P2 C19 N3 -86.1(3) . . . . ?
C26 P2 C19 N3 160.7(3) . . . . ?
Au2 P2 C19 N3 42.8(3) . . . . ?
C19 P2 C20 C25 126.8(3) . . . . ?
C26 P2 C20 C25 -124.1(3) . . . . ?
Au2 P2 C20 C25 0.0(4) . . . . ?
C19 P2 C20 C21 -52.8(3) . . . . ?
C26 P2 C20 C21 56.4(4) . . . . ?
Au2 P2 C20 C21 -179.5(3) . . . . ?
C25 C20 C21 C22 3.4(6) . . . . ?
P2 C20 C21 C22 -177.1(3) . . . . ?
C20 C21 C22 C23 -1.3(6) . . . . ?
C21 C22 C23 C24 -2.2(7) . . . . ?
C22 C23 C24 C25 3.7(7) . . . . ?
C21 C20 C25 C24 -1.9(6) . . . . ?
P2 C20 C25 C24 178.5(3) . . . . ?
C23 C24 C25 C20 -1.6(6) . . . . ?
C20 P2 C26 C27 169.6(3) . . . . ?
C19 P2 C26 C27 -82.4(3) . . . . ?
Au2 P2 C26 C27 39.9(3) . . . . ?
C20 P2 C26 C31 -9.6(4) . . . . ?
C19 P2 C26 C31 98.5(3) . . . . ?
Au2 P2 C26 C31 -139.3(3) . . . . ?
C31 C26 C27 C28 -1.7(6) . . . . ?
P2 C26 C27 C28 179.1(3) . . . . ?
C26 C27 C28 C29 -1.1(7) . . . . ?
C27 C28 C29 C30 2.6(7) . . . . ?
C28 C29 C30 C31 -1.2(7) . . . . ?
C29 C30 C31 C26 -1.6(7) . . . . ?
C27 C26 C31 C30 3.0(6) . . . . ?
P2 C26 C31 C30 -177.8(3) . . . . ?

_refine_diff_density_max         1.743
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.154

####################################################################### 
# 
# 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_msb668_0m_a_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1407892'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H26 Au2 Cl2 N4 P2'
_chemical_formula_sum            'C31 H26 Au2 Cl2 N4 P2'
_chemical_formula_weight         981.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.7505(10)
_cell_length_b                   21.136(2)
_cell_length_c                   17.2248(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.6160(13)
_cell_angle_gamma                90
_cell_volume                     3879.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9312
_cell_measurement_theta_min      2.266
_cell_measurement_theta_max      29.150

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   0.201
_exptl_transmission_factor_max   0.513
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    7.798
_shelx_estimated_absorpt_T_min   0.256
_shelx_estimated_absorpt_T_max   0.455
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2013b)'
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_T_max  0.46

_exptl_special_details           
;
The diffraction data were obtained from 3 sets of 400 frames,
each of width 0.5° in ω, colllected at φ = 0.00,
90.00 and 180.00° and 2 sets of 800 frames, each of
width 0.45° in φ, collected at ω = -30.00 and 210.00°.
The scan time was 8 sec/frame.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3660
_diffrn_reflns_number            70515
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.927
_diffrn_reflns_theta_max         29.206
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             10287
_reflns_number_gt                8979
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2013a)'
_computing_data_reduction        'SAINT (Bruker AXS, 2013a)'
_computing_structure_solution    'SHELXT (Bruker AXS 2013c)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'SHELXTL (Bruker AXS, 2008)'

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. H-atoms attached to carbon 
were placed in calculated positions (C---H = 0.95 - 0.98 Å). 
All were included as riding contributions with isotropic displacement 
parameters 1.2 - 1.5 times those of the attached atoms. Residual density 
well-removed from the main molecule and attributable to disordered and 
partial ocupancy solvent chloroform was removed with the SQUEEZE 
option of PLATON (Spek, 2013). The largest remaining residual 
peaks are > 1 Å from the metal atoms and are attributed to 
inadequacies in the absorption correction likely due to errors in 
accurately measuring the crystal dimensions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+1.7516P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10287
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au -0.00325(2) 0.86006(2) 0.29348(2) 0.02348(4) Uani 1 1 d . . . . .
Au2 Au 0.18180(2) 0.77969(2) 0.20775(2) 0.02138(4) Uani 1 1 d . . . . .
Cl1 Cl 0.15868(9) 0.89031(5) 0.38515(5) 0.0431(2) Uani 1 1 d . . . . .
Cl2 Cl 0.17830(7) 0.70196(4) 0.30109(4) 0.02892(16) Uani 1 1 d . . . . .
P1 P -0.17547(7) 0.83687(4) 0.21132(5) 0.02295(15) Uani 1 1 d . . . . .
P2 P 0.21635(6) 0.84881(3) 0.11501(4) 0.01844(14) Uani 1 1 d . . . . .
N1 N -0.1671(2) 0.94890(12) 0.12287(15) 0.0248(5) Uani 1 1 d . . . . .
N2 N -0.2381(3) 0.99617(13) 0.08824(17) 0.0338(6) Uani 1 1 d . . . . .
N3 N -0.0128(2) 0.90738(11) 0.04894(14) 0.0208(5) Uani 1 1 d . . . . .
N4 N -0.0926(2) 0.91177(12) -0.01846(15) 0.0260(5) Uani 1 1 d . . . . .
C1 C -0.1608(3) 0.77459(14) 0.14150(18) 0.0242(6) Uani 1 1 d . . . . .
C2 C -0.2057(3) 0.78042(15) 0.06274(19) 0.0286(7) Uani 1 1 d . . . . .
H2 H -0.2435 0.8189 0.0433 0.034 Uiso 1 1 calc R U . . .
C3 C -0.1958(3) 0.73017(17) 0.0121(2) 0.0362(8) Uani 1 1 d . . . . .
H3 H -0.2275 0.7341 -0.0419 0.043 Uiso 1 1 calc R U . . .
C4 C -0.1403(3) 0.67499(19) 0.0400(2) 0.0443(9) Uani 1 1 d . . . . .
H4 H -0.1324 0.6408 0.0051 0.053 Uiso 1 1 calc R U . . .
C5 C -0.0953(4) 0.66865(18) 0.1189(2) 0.0483(10) Uani 1 1 d . . . . .
H5 H -0.0574 0.6301 0.1379 0.058 Uiso 1 1 calc R U . . .
C6 C -0.1053(3) 0.71827(16) 0.1701(2) 0.0358(8) Uani 1 1 d . . . . .
H6 H -0.0747 0.7140 0.2242 0.043 Uiso 1 1 calc R U . . .
C7 C -0.3058(3) 0.81350(15) 0.26201(19) 0.0280(7) Uani 1 1 d . . . . .
C8 C -0.3933(3) 0.77007(17) 0.2295(2) 0.0368(8) Uani 1 1 d . . . . .
H8 H -0.3856 0.7512 0.1803 0.044 Uiso 1 1 calc R U . . .
C9 C -0.4937(3) 0.75419(19) 0.2700(3) 0.0433(9) Uani 1 1 d . . . . .
H9 H -0.5539 0.7240 0.2482 0.052 Uiso 1 1 calc R U . . .
C10 C -0.5062(3) 0.78162(18) 0.3404(2) 0.0421(9) Uani 1 1 d . . . . .
H10 H -0.5751 0.7709 0.3671 0.051 Uiso 1 1 calc R U . . .
C11 C -0.4185(4) 0.8247(2) 0.3723(2) 0.0502(10) Uani 1 1 d . . . . .
H11 H -0.4270 0.8437 0.4213 0.060 Uiso 1 1 calc R U . . .
C12 C -0.3180(3) 0.84078(19) 0.3337(2) 0.0409(9) Uani 1 1 d . . . . .
H12 H -0.2575 0.8705 0.3564 0.049 Uiso 1 1 calc R U . . .
C13 C -0.2367(3) 0.90463(15) 0.15568(18) 0.0258(6) Uani 1 1 d . . . . .
C14 C -0.3589(3) 0.92551(18) 0.1423(2) 0.0391(8) Uani 1 1 d . . . . .
H14 H -0.4310 0.9058 0.1579 0.047 Uiso 1 1 calc R U . . .
C15 C -0.3541(3) 0.98205(18) 0.1005(2) 0.0431(9) Uani 1 1 d . . . . .
H15 H -0.4254 1.0073 0.0830 0.052 Uiso 1 1 calc R U . . .
C16 C -0.0359(3) 0.94808(14) 0.11340(17) 0.0232(6) Uani 1 1 d . . . . .
H16A H 0.0136 0.9329 0.1624 0.028 Uiso 1 1 calc R U . . .
H16B H -0.0081 0.9916 0.1034 0.028 Uiso 1 1 calc R U . . .
C17 C -0.0453(3) 0.87358(15) -0.06850(18) 0.0280(7) Uani 1 1 d . . . . .
H17 H -0.0829 0.8662 -0.1208 0.034 Uiso 1 1 calc R U . . .
C18 C 0.0671(3) 0.84566(15) -0.03440(18) 0.0271(6) Uani 1 1 d . . . . .
H18 H 0.1185 0.8170 -0.0583 0.033 Uiso 1 1 calc R U . . .
C19 C 0.0870(2) 0.86853(13) 0.04098(17) 0.0197(6) Uani 1 1 d . . . . .
C20 C 0.2803(2) 0.92308(13) 0.15471(16) 0.0192(5) Uani 1 1 d . . . . .
C21 C 0.3435(3) 0.92307(15) 0.23066(18) 0.0267(6) Uani 1 1 d . . . . .
H21 H 0.3489 0.8853 0.2608 0.032 Uiso 1 1 calc R U . . .
C22 C 0.3985(3) 0.97827(16) 0.2621(2) 0.0354(8) Uani 1 1 d . . . . .
H22 H 0.4429 0.9782 0.3136 0.043 Uiso 1 1 calc R U . . .
C23 C 0.3888(3) 1.03332(15) 0.2188(2) 0.0337(7) Uani 1 1 d . . . . .
H23 H 0.4265 1.0711 0.2407 0.040 Uiso 1 1 calc R U . . .
C24 C 0.3251(3) 1.03403(14) 0.1439(2) 0.0280(7) Uani 1 1 d . . . . .
H24 H 0.3183 1.0722 0.1146 0.034 Uiso 1 1 calc R U . . .
C25 C 0.2708(3) 0.97881(14) 0.11144(18) 0.0233(6) Uani 1 1 d . . . . .
H25 H 0.2272 0.9791 0.0597 0.028 Uiso 1 1 calc R U . . .
C26 C 0.3260(2) 0.81751(14) 0.05271(17) 0.0218(6) Uani 1 1 d . . . . .
C27 C 0.3491(4) 0.75362(17) 0.0522(2) 0.0426(9) Uani 1 1 d . . . . .
H27 H 0.3135 0.7264 0.0872 0.051 Uiso 1 1 calc R U . . .
C28 C 0.4253(4) 0.72879(19) -0.0002(3) 0.0548(12) Uani 1 1 d . . . . .
H28 H 0.4401 0.6845 -0.0012 0.066 Uiso 1 1 calc R U . . .
C29 C 0.4788(3) 0.76774(19) -0.0501(2) 0.0414(9) Uani 1 1 d . . . . .
H29 H 0.5319 0.7508 -0.0848 0.050 Uiso 1 1 calc R U . . .
C30 C 0.4549(4) 0.83113(19) -0.0492(2) 0.0461(10) Uani 1 1 d . . . . .
H30 H 0.4903 0.8582 -0.0845 0.055 Uiso 1 1 calc R U . . .
C31 C 0.3796(3) 0.85665(16) 0.0023(2) 0.0402(9) Uani 1 1 d . . . . .
H31 H 0.3650 0.9010 0.0029 0.048 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2308(8) . ?
Au1 Cl1 2.2812(8) . ?
Au1 Au2 3.1309(2) . ?
Au2 P2 2.2319(7) . ?
Au2 Cl2 2.3025(7) . ?
P1 C13 1.799(3) . ?
P1 C1 1.804(3) . ?
P1 C7 1.815(3) . ?
P2 C19 1.807(3) . ?
P2 C20 1.811(3) . ?
P2 C26 1.820(3) . ?
N1 N2 1.348(3) . ?
N1 C13 1.367(4) . ?
N1 C16 1.440(3) . ?
N2 C15 1.326(4) . ?
N3 N4 1.352(3) . ?
N3 C19 1.372(3) . ?
N3 C16 1.452(4) . ?
N4 C17 1.330(4) . ?
C1 C2 1.384(4) . ?
C1 C6 1.392(4) . ?
C2 C3 1.388(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.379(5) . ?
C7 C12 1.385(5) . ?
C8 C9 1.402(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.366(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.377(4) . ?
C14 C15 1.399(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.401(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(4) . ?
C18 H18 0.9500 . ?
C20 C25 1.390(4) . ?
C20 C21 1.392(4) . ?
C21 C22 1.386(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.373(5) . ?
C26 C31 1.380(4) . ?
C27 C28 1.399(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.369(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.365(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(5) . ?
C30 H30 0.9500 . ?
C31 H31 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
P1 Au1 Cl1 173.60(3) . . ?
P1 Au1 Au2 96.16(2) . . ?
Cl1 Au1 Au2 90.24(3) . . ?
P2 Au2 Cl2 170.58(3) . . ?
P2 Au2 Au1 99.139(19) . . ?
Cl2 Au2 Au1 89.29(2) . . ?
C13 P1 C1 106.49(14) . . ?
C13 P1 C7 102.81(14) . . ?
C1 P1 C7 105.26(15) . . ?
C13 P1 Au1 112.17(11) . . ?
C1 P1 Au1 116.42(10) . . ?
C7 P1 Au1 112.53(11) . . ?
C19 P2 C20 106.55(13) . . ?
C19 P2 C26 99.55(13) . . ?
C20 P2 C26 107.13(13) . . ?
C19 P2 Au2 118.07(9) . . ?
C20 P2 Au2 112.83(9) . . ?
C26 P2 Au2 111.48(10) . . ?
N2 N1 C13 112.4(2) . . ?
N2 N1 C16 117.7(2) . . ?
C13 N1 C16 129.5(2) . . ?
C15 N2 N1 104.6(3) . . ?
N4 N3 C19 111.8(2) . . ?
N4 N3 C16 117.5(2) . . ?
C19 N3 C16 130.3(2) . . ?
C17 N4 N3 105.1(2) . . ?
C2 C1 C6 120.1(3) . . ?
C2 C1 P1 122.6(2) . . ?
C6 C1 P1 117.3(2) . . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
C8 C7 C12 119.9(3) . . ?
C8 C7 P1 120.9(3) . . ?
C12 C7 P1 119.1(3) . . ?
C7 C8 C9 119.1(4) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 119.9(4) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
N1 C13 C14 105.9(3) . . ?
N1 C13 P1 125.7(2) . . ?
C14 C13 P1 128.2(2) . . ?
C13 C14 C15 105.1(3) . . ?
C13 C14 H14 127.5 . . ?
C15 C14 H14 127.5 . . ?
N2 C15 C14 112.0(3) . . ?
N2 C15 H15 124.0 . . ?
C14 C15 H15 124.0 . . ?
N1 C16 N3 111.3(2) . . ?
N1 C16 H16A 109.4 . . ?
N3 C16 H16A 109.4 . . ?
N1 C16 H16B 109.4 . . ?
N3 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N4 C17 C18 111.5(3) . . ?
N4 C17 H17 124.3 . . ?
C18 C17 H17 124.3 . . ?
C19 C18 C17 105.4(3) . . ?
C19 C18 H18 127.3 . . ?
C17 C18 H18 127.3 . . ?
N3 C19 C18 106.2(2) . . ?
N3 C19 P2 127.3(2) . . ?
C18 C19 P2 126.5(2) . . ?
C25 C20 C21 119.7(3) . . ?
C25 C20 P2 122.3(2) . . ?
C21 C20 P2 117.9(2) . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C20 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C27 C26 C31 119.6(3) . . ?
C27 C26 P2 119.6(2) . . ?
C31 C26 P2 120.7(2) . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 119.2(3) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C26 C31 C30 119.8(3) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6 Cl2 0.95 2.87 3.561(3) 130 .
C25 H25 N2 0.95 2.62 3.451(4) 146 3_575

_refine_diff_density_max         1.952
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.119

_shelxl_version_number           2013-3



####################################################################### 
# 
# 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_msb669_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1407893'
_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C93 H78 Au2 Cl N12 P6, Cl'
_chemical_formula_sum            'C93 H78 Au2 Cl2 N12 P6'
_chemical_formula_weight         2014.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.2229(3)
_cell_length_b                   26.6831(5)
_cell_length_c                   24.6194(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.7770(13)
_cell_angle_gamma                90
_cell_volume                     8642.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      3.3126
_cell_measurement_theta_max      59.9295
_cell_measurement_temperature    101.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             4008
_exptl_transmission_factor_min   0.673
_exptl_transmission_factor_max   0.915
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    8.333
_shelx_estimated_absorpt_T_min   0.555
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2013b)'
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            56893
_diffrn_reflns_av_unetI/netI     0.1023
_diffrn_reflns_av_R_equivalents  0.1229
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.449
_diffrn_reflns_theta_max         59.971
_diffrn_reflns_theta_full        59.971
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12745
_reflns_number_gt                8762
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2013a)'
_computing_data_reduction        'SAINT  (Bruker AXS, 2013a)'
_computing_structure_solution    'SHELXT (Bruker AXS, 2013c)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'SHELXTL (Bruker AXS, 2008)'
_refine_special_details          'SQUEEZE, Disorder in 2 phenyl rings'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+218.0642P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12745
_refine_ls_number_parameters     1014
_refine_ls_number_restraints     260
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0851
_refine_ls_wR_factor_ref         0.1764
_refine_ls_wR_factor_gt          0.1587
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.16925(5) 0.84897(2) 0.13352(2) 0.02806(18) Uani 1 1 d . . . . .
Au2 Au 0.26514(4) 0.68778(2) 0.00147(2) 0.02798(18) Uani 1 1 d . . . . .
Cl1 Cl 0.2462(3) 0.76911(14) 0.07278(14) 0.0323(9) Uani 1 1 d . . . . .
P1 P 0.2895(3) 0.82922(16) 0.20900(15) 0.0321(10) Uani 1 1 d . . . . .
P2 P 0.2305(3) 0.92489(15) 0.09326(15) 0.0305(9) Uani 1 1 d . . . . .
P3 P -0.0084(3) 0.83939(15) 0.11757(15) 0.0290(9) Uani 1 1 d . . . . .
P4 P 0.1349(3) 0.69512(16) -0.07085(15) 0.0305(9) Uani 1 1 d D . . . .
P5 P 0.2587(3) 0.62567(15) 0.07098(17) 0.0359(10) Uani 1 1 d D . . . .
P6 P 0.4369(3) 0.70440(15) -0.01404(16) 0.0308(9) Uani 1 1 d . . . . .
N1 N 0.4724(9) 0.8293(5) 0.1564(5) 0.036(3) Uani 1 1 d . . . . .
N2 N 0.5706(9) 0.8132(5) 0.1617(5) 0.040(3) Uani 1 1 d . . . . .
N3 N 0.4369(9) 0.9125(5) 0.1221(5) 0.040(3) Uani 1 1 d . . . . .
N4 N 0.5254(10) 0.9357(6) 0.1403(6) 0.052(4) Uani 1 1 d . . . . .
N5 N -0.0418(8) 0.8133(5) 0.0054(5) 0.030(3) Uani 1 1 d . . . . .
N6 N -0.0794(9) 0.8303(6) -0.0450(5) 0.041(3) Uani 1 1 d . . . . .
N7 N -0.0364(9) 0.7270(5) -0.0205(5) 0.035(3) Uani 1 1 d . . . . .
N8 N -0.1363(9) 0.7171(6) -0.0137(5) 0.043(4) Uani 1 1 d . . . . .
N9 N 0.3921(13) 0.6672(6) 0.1532(7) 0.068(5) Uani 1 1 d . U . . .
N10 N 0.4135(14) 0.6675(7) 0.2093(7) 0.076(5) Uani 1 1 d . U . . .
N11 N 0.5166(11) 0.6682(5) 0.0882(6) 0.050(4) Uani 1 1 d . U . . .
N12 N 0.5844(13) 0.6375(6) 0.1165(7) 0.069(5) Uani 1 1 d . U . . .
C1 C 0.2989(12) 0.8841(6) 0.2526(6) 0.037(4) Uani 1 1 d . . . . .
C2 C 0.3792(13) 0.9157(6) 0.2574(6) 0.043(4) Uani 1 1 d . U . . .
H2 H 0.4373 0.9077 0.2394 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3794(14) 0.9598(7) 0.2883(8) 0.062(6) Uani 1 1 d . . . . .
H3 H 0.4363 0.9817 0.2911 0.074 Uiso 1 1 calc R U . . .
C4 C 0.2936(16) 0.9707(8) 0.3146(8) 0.071(7) Uani 1 1 d . . . . .
H4 H 0.2907 1.0007 0.3353 0.085 Uiso 1 1 calc R U . . .
C5 C 0.2150(16) 0.9387(8) 0.3108(8) 0.064(6) Uani 1 1 d . . . . .
H5 H 0.1578 0.9455 0.3301 0.077 Uiso 1 1 calc R U . . .
C6 C 0.2160(13) 0.8966(7) 0.2797(7) 0.050(5) Uani 1 1 d . . . . .
H6 H 0.1582 0.8752 0.2766 0.060 Uiso 1 1 calc R U . . .
C7 C 0.2586(12) 0.7786(6) 0.2548(7) 0.039(4) Uani 1 1 d . . . . .
C8 C 0.2853(13) 0.7786(7) 0.3088(6) 0.042(4) Uani 1 1 d . . . . .
H8 H 0.3234 0.8065 0.3236 0.051 Uiso 1 1 calc R U . . .
C9 C 0.2627(13) 0.7428(8) 0.3437(7) 0.054(5) Uani 1 1 d . . . . .
H9 H 0.2869 0.7442 0.3813 0.065 Uiso 1 1 calc R U . . .
C10 C 0.2024(16) 0.7034(7) 0.3226(8) 0.062(6) Uani 1 1 d . . . . .
H10 H 0.1838 0.6779 0.3466 0.075 Uiso 1 1 calc R U . . .
C11 C 0.1681(16) 0.7001(7) 0.2668(7) 0.062(6) Uani 1 1 d . . . . .
H11 H 0.1243 0.6740 0.2523 0.074 Uiso 1 1 calc R U . . .
C12 C 0.2037(12) 0.7385(7) 0.2338(7) 0.046(4) Uani 1 1 d . . . . .
H12 H 0.1886 0.7363 0.1953 0.055 Uiso 1 1 calc R U . . .
C13 C 0.4204(12) 0.8141(6) 0.1988(6) 0.035(4) Uani 1 1 d . . . . .
C14 C 0.4893(12) 0.7860(6) 0.2322(6) 0.039(4) Uani 1 1 d . . . . .
H14 H 0.4778 0.7700 0.2654 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5787(13) 0.7862(7) 0.2069(7) 0.051(5) Uani 1 1 d . . . . .
H15 H 0.6387 0.7688 0.2206 0.061 Uiso 1 1 calc R U . . .
C16 C 0.4386(11) 0.8599(5) 0.1096(6) 0.033(4) Uani 1 1 d . . . . .
H16A H 0.4843 0.8543 0.0807 0.039 Uiso 1 1 calc R U . . .
H16B H 0.3694 0.8492 0.0951 0.039 Uiso 1 1 calc R U . . .
C17 C 0.4989(13) 0.9831(7) 0.1478(8) 0.051(5) Uani 1 1 d . . . . .
H17 H 0.5450 1.0082 0.1622 0.061 Uiso 1 1 calc R U . . .
C18 C 0.3966(12) 0.9920(7) 0.1323(7) 0.045(4) Uani 1 1 d . . . . .
H18 H 0.3618 1.0231 0.1320 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3568(11) 0.9455(6) 0.1173(6) 0.037(4) Uani 1 1 d . . . . .
C20 C 0.1545(11) 0.9777(5) 0.1095(6) 0.030(4) Uani 1 1 d . . . . .
C21 C 0.1686(13) 1.0014(6) 0.1610(7) 0.046(5) Uani 1 1 d . . . . .
H21 H 0.2248 0.9921 0.1860 0.056 Uiso 1 1 calc R U . . .
C22 C 0.1030(13) 1.0377(7) 0.1756(7) 0.051(5) Uani 1 1 d . . . . .
H22 H 0.1137 1.0539 0.2100 0.061 Uiso 1 1 calc R U . . .
C23 C 0.0202(12) 1.0499(6) 0.1384(8) 0.048(5) Uani 1 1 d . . . . .
H23 H -0.0259 1.0751 0.1478 0.057 Uiso 1 1 calc R U . . .
C24 C 0.0030(12) 1.0266(6) 0.0881(6) 0.038(4) Uani 1 1 d . . . . .
H24 H -0.0545 1.0353 0.0637 0.045 Uiso 1 1 calc R U . . .
C25 C 0.0693(10) 0.9912(5) 0.0740(6) 0.025(3) Uani 1 1 d . . . . .
H25 H 0.0577 0.9753 0.0395 0.030 Uiso 1 1 calc R U . . .
C26 C 0.2313(10) 0.9266(6) 0.0197(6) 0.032(4) Uani 1 1 d . . . . .
C27 C 0.1985(11) 0.8871(6) -0.0116(6) 0.037(4) Uani 1 1 d . . . . .
H27 H 0.1712 0.8589 0.0055 0.045 Uiso 1 1 calc R U . . .
C28 C 0.2031(11) 0.8859(6) -0.0685(6) 0.035(4) Uani 1 1 d . . . . .
H28 H 0.1784 0.8580 -0.0899 0.042 Uiso 1 1 calc R U . . .
C29 C 0.2445(11) 0.9268(7) -0.0919(6) 0.041(4) Uani 1 1 d . . . . .
H29 H 0.2496 0.9265 -0.1301 0.049 Uiso 1 1 calc R U . . .
C30 C 0.2779(12) 0.9668(7) -0.0628(7) 0.045(4) Uani 1 1 d . . . . .
H30 H 0.3049 0.9945 -0.0809 0.055 Uiso 1 1 calc R U . . .
C31 C 0.2739(12) 0.9688(5) -0.0062(7) 0.040(4) Uani 1 1 d . . . . .
H31 H 0.2985 0.9972 0.0144 0.048 Uiso 1 1 calc R U . . .
C32 C -0.0740(11) 0.8885(6) 0.1504(5) 0.030(4) Uani 1 1 d . . . . .
C33 C -0.0179(12) 0.9205(6) 0.1865(6) 0.036(4) Uani 1 1 d . . . . .
H33 H 0.0539 0.9173 0.1917 0.043 Uiso 1 1 calc R U . . .
C34 C -0.0653(13) 0.9570(6) 0.2147(6) 0.040(4) Uani 1 1 d . . . . .
H34 H -0.0261 0.9794 0.2382 0.048 Uiso 1 1 calc R U . . .
C35 C -0.1688(15) 0.9606(7) 0.2086(7) 0.053(5) Uani 1 1 d . . . . .
H35 H -0.2010 0.9856 0.2283 0.064 Uiso 1 1 calc R U . . .
C36 C -0.2294(14) 0.9278(8) 0.1736(7) 0.056(6) Uani 1 1 d . . . . .
H36 H -0.3014 0.9302 0.1693 0.067 Uiso 1 1 calc R U . . .
C37 C -0.1793(12) 0.8926(7) 0.1466(6) 0.042(4) Uani 1 1 d . . . . .
H37 H -0.2185 0.8696 0.1238 0.050 Uiso 1 1 calc R U . . .
C38 C -0.0752(10) 0.7839(6) 0.1378(5) 0.028(4) Uani 1 1 d . . . . .
C39 C -0.0391(12) 0.7613(6) 0.1858(7) 0.045(4) Uani 1 1 d . . . . .
H39 H 0.0231 0.7725 0.2046 0.054 Uiso 1 1 calc R U . . .
C40 C -0.0925(13) 0.7219(7) 0.2077(7) 0.053(5) Uani 1 1 d . . . . .
H40 H -0.0662 0.7065 0.2410 0.063 Uiso 1 1 calc R U . . .
C41 C -0.1830(14) 0.7055(7) 0.1809(7) 0.051(5) Uani 1 1 d . . . . .
H41 H -0.2200 0.6792 0.1958 0.061 Uiso 1 1 calc R U . . .
C42 C -0.2193(11) 0.7274(6) 0.1326(7) 0.037(4) Uani 1 1 d . . . . .
H42 H -0.2815 0.7161 0.1140 0.045 Uiso 1 1 calc R U . . .
C43 C -0.1654(11) 0.7666(6) 0.1101(6) 0.033(4) Uani 1 1 d . . . . .
H43 H -0.1904 0.7811 0.0762 0.040 Uiso 1 1 calc R U . . .
C44 C -0.0554(9) 0.8469(5) 0.0460(5) 0.022(3) Uani 1 1 d . U . . .
C45 C -0.1067(11) 0.8877(6) 0.0201(6) 0.038(4) Uani 1 1 d . . . . .
H45 H -0.1286 0.9175 0.0366 0.045 Uiso 1 1 calc R U . . .
C46 C -0.1185(10) 0.8753(6) -0.0352(6) 0.033(4) Uani 1 1 d . . . . .
H46 H -0.1507 0.8964 -0.0628 0.040 Uiso 1 1 calc R U . . .
C47 C 0.0157(11) 0.7674(6) 0.0100(6) 0.038(4) Uani 1 1 d . . . . .
H47A H 0.0277 0.7577 0.0489 0.045 Uiso 1 1 calc R U . . .
H47B H 0.0827 0.7730 -0.0037 0.045 Uiso 1 1 calc R U . . .
C48 C -0.1563(13) 0.6780(7) -0.0456(7) 0.050(5) Uani 1 1 d . . . . .
H48 H -0.2213 0.6625 -0.0508 0.060 Uiso 1 1 calc R U . . .
C49 C -0.0722(12) 0.6615(6) -0.0713(6) 0.041(4) Uani 1 1 d . . . . .
H49 H -0.0693 0.6336 -0.0952 0.049 Uiso 1 1 calc R U . . .
C50 C 0.0039(12) 0.6936(7) -0.0550(6) 0.041(4) Uani 1 1 d . . . . .
C51 C 0.1403(12) 0.7487(6) -0.1163(6) 0.040(4) Uani 1 1 d . . . . .
C52 C 0.0574(12) 0.7756(6) -0.1383(6) 0.036(4) Uani 1 1 d . . . . .
H52 H -0.0075 0.7687 -0.1266 0.044 Uiso 1 1 calc R U . . .
C53 C 0.0665(12) 0.8115(6) -0.1760(6) 0.041(4) Uani 1 1 d . . . . .
H53 H 0.0079 0.8297 -0.1902 0.049 Uiso 1 1 calc R U . . .
C54 C 0.1592(14) 0.8223(8) -0.1944(7) 0.058(5) Uani 1 1 d . . . . .
H54 H 0.1638 0.8472 -0.2216 0.069 Uiso 1 1 calc R U . . .
C55 C 0.2440(14) 0.7973(7) -0.1735(6) 0.051(5) Uani 1 1 d . . . . .
H55 H 0.3079 0.8049 -0.1861 0.062 Uiso 1 1 calc R U . . .
C56 C 0.2376(11) 0.7611(7) -0.1343(7) 0.047(5) Uani 1 1 d . . . . .
H56 H 0.2972 0.7443 -0.1191 0.056 Uiso 1 1 calc R U . . .
C57 C 0.1358(17) 0.6430(6) -0.1188(7) 0.031(5) Uani 0.60(3) 1 d DG U P A 1
C58 C 0.1549(19) 0.6505(6) -0.1727(7) 0.046(6) Uani 0.60(3) 1 d G U P A 1
H58 H 0.1650 0.6834 -0.1858 0.055 Uiso 0.60(3) 1 calc R U P A 1
C59 C 0.1592(17) 0.6097(8) -0.2076(6) 0.041(6) Uani 0.60(3) 1 d G U P A 1
H59 H 0.1723 0.6148 -0.2444 0.049 Uiso 0.60(3) 1 calc R U P A 1
C60 C 0.1444(17) 0.5615(7) -0.1885(9) 0.048(6) Uani 0.60(3) 1 d G U P A 1
H60 H 0.1474 0.5336 -0.2123 0.058 Uiso 0.60(3) 1 calc R U P A 1
C61 C 0.125(2) 0.5541(6) -0.1346(10) 0.056(8) Uani 0.60(3) 1 d G U P A 1
H61 H 0.1152 0.5211 -0.1215 0.067 Uiso 0.60(3) 1 calc R U P A 1
C62 C 0.1210(19) 0.5948(7) -0.0998(8) 0.044(6) Uani 0.60(3) 1 d G U P A 1
H62 H 0.1079 0.5897 -0.0629 0.052 Uiso 0.60(3) 1 calc R U P A 1
C57A C 0.140(3) 0.6360(8) -0.1090(12) 0.031(5) Uani 0.40(3) 1 d DG U P A 2
C58A C 0.129(3) 0.6385(9) -0.1657(12) 0.046(6) Uani 0.40(3) 1 d G U P A 2
H58A H 0.1141 0.6696 -0.1835 0.055 Uiso 0.40(3) 1 calc R U P A 2
C59A C 0.140(3) 0.5954(12) -0.1964(10) 0.041(6) Uani 0.40(3) 1 d G U P A 2
H59A H 0.1320 0.5971 -0.2351 0.049 Uiso 0.40(3) 1 calc R U P A 2
C60A C 0.162(3) 0.5499(8) -0.1704(13) 0.048(6) Uani 0.40(3) 1 d G U P A 2
H60A H 0.1689 0.5204 -0.1913 0.058 Uiso 0.40(3) 1 calc R U P A 2
C61A C 0.173(3) 0.5474(7) -0.1137(13) 0.056(8) Uani 0.40(3) 1 d G U P A 2
H61A H 0.1879 0.5163 -0.0959 0.067 Uiso 0.40(3) 1 calc R U P A 2
C62A C 0.162(3) 0.5905(10) -0.0830(10) 0.044(6) Uani 0.40(3) 1 d G U P A 2
H62A H 0.1700 0.5888 -0.0443 0.052 Uiso 0.40(3) 1 calc R U P A 2
C63 C 0.1280(10) 0.6040(12) 0.0689(13) 0.070(7) Uani 0.54(2) 1 d DG U P B 1
C64 C 0.0555(18) 0.6400(8) 0.0779(12) 0.034(5) Uani 0.54(2) 1 d G U P B 1
H64 H 0.0758 0.6736 0.0858 0.041 Uiso 0.54(2) 1 calc R U P B 1
C65 C -0.0466(15) 0.6268(9) 0.0754(12) 0.047(7) Uani 0.54(2) 1 d G U P B 1
H65 H -0.0961 0.6514 0.0816 0.056 Uiso 0.54(2) 1 calc R U P B 1
C66 C -0.0762(11) 0.5777(10) 0.0638(16) 0.102(12) Uani 0.54(2) 1 d G U P B 1
H66 H -0.1459 0.5687 0.0621 0.123 Uiso 0.54(2) 1 calc R U P B 1
C67 C -0.0037(19) 0.5417(8) 0.0548(15) 0.095(12) Uani 0.54(2) 1 d G U P B 1
H67 H -0.0240 0.5081 0.0469 0.115 Uiso 0.54(2) 1 calc R U P B 1
C68 C 0.0983(16) 0.5549(10) 0.0573(13) 0.077(9) Uani 0.54(2) 1 d G U P B 1
H68 H 0.1479 0.5303 0.0511 0.092 Uiso 0.54(2) 1 calc R U P B 1
C63A C 0.1286(13) 0.6080(14) 0.0794(16) 0.070(7) Uani 0.46(2) 1 d DG U P B 2
C64A C 0.059(2) 0.6447(10) 0.0897(14) 0.034(5) Uani 0.46(2) 1 d G U P B 2
H64A H 0.0763 0.6791 0.0877 0.041 Uiso 0.46(2) 1 calc R U P B 2
C65A C -0.0374(18) 0.6312(11) 0.1030(14) 0.047(7) Uani 0.46(2) 1 d G U P B 2
H65A H -0.0853 0.6563 0.1100 0.056 Uiso 0.46(2) 1 calc R U P B 2
C66A C -0.0634(16) 0.5808(12) 0.1059(18) 0.102(12) Uani 0.46(2) 1 d G U P B 2
H66A H -0.1290 0.5715 0.1150 0.123 Uiso 0.46(2) 1 calc R U P B 2
C67A C 0.007(2) 0.5440(9) 0.0956(18) 0.095(12) Uani 0.46(2) 1 d G U P B 2
H67A H -0.0110 0.5096 0.0977 0.115 Uiso 0.46(2) 1 calc R U P B 2
C68A C 0.1027(18) 0.5576(12) 0.0824(16) 0.077(9) Uani 0.46(2) 1 d G U P B 2
H68A H 0.1506 0.5325 0.0754 0.092 Uiso 0.46(2) 1 calc R U P B 2
C69 C 0.3285(10) 0.5695(4) 0.0586(6) 0.073(6) Uani 1 1 d G U . . .
C70 C 0.3941(11) 0.5487(5) 0.1003(5) 0.065(6) Uani 1 1 d G U . . .
H70 H 0.4047 0.5651 0.1346 0.078 Uiso 1 1 calc R U . . .
C71 C 0.4441(10) 0.5040(5) 0.0916(6) 0.092(8) Uani 1 1 d G U . . .
H71 H 0.4889 0.4899 0.1201 0.110 Uiso 1 1 calc R U . . .
C72 C 0.4285(12) 0.4801(5) 0.0413(7) 0.109(9) Uani 1 1 d G U . . .
H72 H 0.4627 0.4496 0.0355 0.131 Uiso 1 1 calc R U . . .
C73 C 0.3629(13) 0.5009(6) -0.0003(5) 0.119(10) Uani 1 1 d G U . . .
H73 H 0.3523 0.4845 -0.0347 0.143 Uiso 1 1 calc R U . . .
C74 C 0.3130(11) 0.5455(6) 0.0083(5) 0.085(7) Uani 1 1 d G U . . .
H74 H 0.2681 0.5597 -0.0202 0.102 Uiso 1 1 calc R U . . .
C75 C 0.3058(16) 0.6393(8) 0.1368(8) 0.065(6) Uani 1 1 d . U . . .
C76 C 0.2651(18) 0.6204(8) 0.1854(9) 0.079(7) Uani 1 1 d . U . . .
H76 H 0.2060 0.6008 0.1885 0.095 Uiso 1 1 calc R U . . .
C77 C 0.3385(18) 0.6394(9) 0.2276(10) 0.084(7) Uani 1 1 d . U . . .
H77 H 0.3346 0.6327 0.2653 0.101 Uiso 1 1 calc R U . . .
C78 C 0.4548(14) 0.6971(7) 0.1192(7) 0.055(5) Uani 1 1 d . U . . .
H78A H 0.4096 0.7182 0.0942 0.067 Uiso 1 1 calc R U . . .
H78B H 0.4987 0.7197 0.1432 0.067 Uiso 1 1 calc R U . . .
C79 C 0.6336(14) 0.6200(7) 0.0789(8) 0.053(5) Uani 1 1 d . U . . .
H79 H 0.6887 0.5975 0.0868 0.064 Uiso 1 1 calc R U . . .
C80 C 0.6020(13) 0.6358(6) 0.0235(8) 0.052(5) Uani 1 1 d . U . . .
H80 H 0.6275 0.6263 -0.0097 0.063 Uiso 1 1 calc R U . . .
C81 C 0.5256(12) 0.6682(6) 0.0324(7) 0.044(4) Uani 1 1 d . U . . .
C82 C 0.4590(10) 0.6810(6) -0.0805(6) 0.033(4) Uani 1 1 d . . . . .
C83 C 0.4136(13) 0.6359(6) -0.0991(7) 0.047(5) Uani 1 1 d . . . . .
H83 H 0.3786 0.6158 -0.0752 0.057 Uiso 1 1 calc R U . . .
C84 C 0.4198(12) 0.6207(7) -0.1519(8) 0.052(5) Uani 1 1 d . . . . .
H84 H 0.3912 0.5894 -0.1638 0.062 Uiso 1 1 calc R U . . .
C85 C 0.4658(15) 0.6494(9) -0.1871(8) 0.071(6) Uani 1 1 d . . . . .
H85 H 0.4660 0.6387 -0.2239 0.085 Uiso 1 1 calc R U . . .
C86 C 0.5127(15) 0.6940(8) -0.1711(7) 0.067(6) Uani 1 1 d . . . . .
H86 H 0.5466 0.7133 -0.1962 0.081 Uiso 1 1 calc R U . . .
C87 C 0.5095(13) 0.7104(6) -0.1172(7) 0.052(5) Uani 1 1 d . . . . .
H87 H 0.5410 0.7410 -0.1054 0.062 Uiso 1 1 calc R U . . .
C88 C 0.4906(11) 0.7674(6) -0.0120(5) 0.033(4) Uani 1 1 d . . . . .
C89 C 0.5955(12) 0.7748(6) -0.0014(6) 0.036(4) Uani 1 1 d . . . . .
H89 H 0.6391 0.7475 0.0091 0.044 Uiso 1 1 calc R U . . .
C90 C 0.6347(12) 0.8219(7) -0.0063(7) 0.046(5) Uani 1 1 d . . . . .
H90 H 0.7059 0.8270 0.0008 0.055 Uiso 1 1 calc R U . . .
C91 C 0.5738(13) 0.8610(7) -0.0210(7) 0.049(5) Uani 1 1 d . . . . .
H91 H 0.6028 0.8932 -0.0252 0.059 Uiso 1 1 calc R U . . .
C92 C 0.4697(12) 0.8550(6) -0.0302(6) 0.039(4) Uani 1 1 d . . . . .
H92 H 0.4271 0.8831 -0.0393 0.047 Uiso 1 1 calc R U . . .
C93 C 0.4275(12) 0.8075(6) -0.0259(6) 0.037(4) Uani 1 1 d . . . . .
H93 H 0.3561 0.8028 -0.0324 0.044 Uiso 1 1 calc R U . . .
Cl2 Cl 0.8234(4) 0.57261(19) 0.2598(2) 0.0672(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P3 2.356(4) . ?
Au1 P1 2.380(4) . ?
Au1 P2 2.430(4) . ?
Au1 Cl1 2.849(4) . ?
Au2 P4 2.357(4) . ?
Au2 P6 2.382(4) . ?
Au2 P5 2.390(4) . ?
Au2 Cl1 2.818(4) . ?
P1 C1 1.813(16) . ?
P1 C13 1.819(16) . ?
P1 C7 1.831(17) . ?
P2 C20 1.799(15) . ?
P2 C19 1.801(15) . ?
P2 C26 1.814(15) . ?
P3 C32 1.808(14) . ?
P3 C44 1.819(14) . ?
P3 C38 1.820(15) . ?
P4 C50 1.815(16) . ?
P4 C51 1.822(16) . ?
P4 C57 1.825(10) . ?
P4 C57A 1.841(11) . ?
P5 C75 1.72(2) . ?
P5 C69 1.803(11) . ?
P5 C63A 1.816(13) . ?
P5 C63 1.819(12) . ?
P6 C82 1.802(14) . ?
P6 C88 1.823(16) . ?
P6 C81 1.830(17) . ?
N1 N2 1.363(16) . ?
N1 C13 1.369(19) . ?
N1 C16 1.445(18) . ?
N2 C15 1.32(2) . ?
N3 N4 1.359(17) . ?
N3 C19 1.373(19) . ?
N3 C16 1.439(19) . ?
N4 C17 1.33(2) . ?
N5 N6 1.367(16) . ?
N5 C44 1.369(17) . ?
N5 C47 1.440(19) . ?
N6 C46 1.34(2) . ?
N7 C50 1.37(2) . ?
N7 N8 1.374(16) . ?
N7 C47 1.448(19) . ?
N8 C48 1.32(2) . ?
N9 N10 1.38(2) . ?
N9 C75 1.39(2) . ?
N9 C78 1.47(2) . ?
N10 C77 1.36(3) . ?
N11 N12 1.355(19) . ?
N11 C81 1.39(2) . ?
N11 C78 1.40(2) . ?
N12 C79 1.27(2) . ?
C1 C2 1.35(2) . ?
C1 C6 1.38(2) . ?
C2 C3 1.40(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.39(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.34(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.36(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.34(2) . ?
C7 C12 1.36(2) . ?
C8 C9 1.34(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.39(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.41(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.42(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.38(2) . ?
C14 C15 1.39(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.39(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.38(2) . ?
C18 H18 0.9500 . ?
C20 C25 1.400(19) . ?
C20 C21 1.41(2) . ?
C21 C22 1.37(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.39(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.38(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.36(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.35(2) . ?
C26 C31 1.44(2) . ?
C27 C28 1.41(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.37(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.34(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.40(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.39(2) . ?
C32 C37 1.39(2) . ?
C33 C34 1.38(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.36(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.42(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.36(2) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.37(2) . ?
C38 C43 1.39(2) . ?
C39 C40 1.40(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.38(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.37(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.41(2) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.40(2) . ?
C45 C46 1.39(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.41(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.35(2) . ?
C49 H49 0.9500 . ?
C51 C52 1.37(2) . ?
C51 C56 1.44(2) . ?
C52 C53 1.35(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.38(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.36(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.38(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C57A C58A 1.3900 . ?
C57A C62A 1.3900 . ?
C58A C59A 1.3900 . ?
C58A H58A 0.9500 . ?
C59A C60A 1.3900 . ?
C59A H59A 0.9500 . ?
C60A C61A 1.3900 . ?
C60A H60A 0.9500 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A H62A 0.9500 . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C63A C64A 1.3900 . ?
C63A C68A 1.3900 . ?
C64A C65A 1.3900 . ?
C64A H64A 0.9500 . ?
C65A C66A 1.3900 . ?
C65A H65A 0.9500 . ?
C66A C67A 1.3900 . ?
C66A H66A 0.9500 . ?
C67A C68A 1.3900 . ?
C67A H67A 0.9500 . ?
C68A H68A 0.9500 . ?
C69 C70 1.3900 . ?
C69 C74 1.3900 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.45(3) . ?
C76 C77 1.44(3) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.45(2) . ?
C79 H79 0.9500 . ?
C80 C81 1.36(2) . ?
C80 H80 0.9500 . ?
C82 C83 1.40(2) . ?
C82 C87 1.41(2) . ?
C83 C84 1.37(2) . ?
C83 H83 0.9500 . ?
C84 C85 1.35(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.38(3) . ?
C85 H85 0.9500 . ?
C86 C87 1.40(2) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C93 1.38(2) . ?
C88 C89 1.40(2) . ?
C89 C90 1.37(2) . ?
C89 H89 0.9500 . ?
C90 C91 1.35(2) . ?
C90 H90 0.9500 . ?
C91 C92 1.38(2) . ?
C91 H91 0.9500 . ?
C92 C93 1.39(2) . ?
C92 H92 0.9500 . ?
C93 H93 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
P3 Au1 P1 133.06(13) . . ?
P3 Au1 P2 112.95(13) . . ?
P1 Au1 P2 106.21(14) . . ?
P3 Au1 Cl1 103.55(12) . . ?
P1 Au1 Cl1 89.90(12) . . ?
P2 Au1 Cl1 104.97(12) . . ?
P4 Au2 P6 119.94(13) . . ?
P4 Au2 P5 121.51(14) . . ?
P6 Au2 P5 110.32(14) . . ?
P4 Au2 Cl1 107.62(12) . . ?
P6 Au2 Cl1 95.88(12) . . ?
P5 Au2 Cl1 94.36(12) . . ?
Au2 Cl1 Au1 164.06(14) . . ?
C1 P1 C13 104.6(7) . . ?
C1 P1 C7 103.8(7) . . ?
C13 P1 C7 101.3(7) . . ?
C1 P1 Au1 106.5(5) . . ?
C13 P1 Au1 120.8(5) . . ?
C7 P1 Au1 118.1(6) . . ?
C20 P2 C19 102.0(7) . . ?
C20 P2 C26 105.2(7) . . ?
C19 P2 C26 102.8(7) . . ?
C20 P2 Au1 110.3(5) . . ?
C19 P2 Au1 117.2(5) . . ?
C26 P2 Au1 117.6(6) . . ?
C32 P3 C44 102.8(6) . . ?
C32 P3 C38 101.5(7) . . ?
C44 P3 C38 103.1(6) . . ?
C32 P3 Au1 111.2(5) . . ?
C44 P3 Au1 112.8(4) . . ?
C38 P3 Au1 123.1(5) . . ?
C50 P4 C51 104.3(8) . . ?
C50 P4 C57 101.0(9) . . ?
C51 P4 C57 101.3(9) . . ?
C50 P4 C57A 100.2(12) . . ?
C51 P4 C57A 110.7(12) . . ?
C50 P4 Au2 118.4(5) . . ?
C51 P4 Au2 117.3(5) . . ?
C57 P4 Au2 112.0(7) . . ?
C57A P4 Au2 104.6(11) . . ?
C75 P5 C69 101.1(9) . . ?
C75 P5 C63A 101.8(14) . . ?
C69 P5 C63A 108.1(13) . . ?
C75 P5 C63 110.4(13) . . ?
C69 P5 C63 103.4(11) . . ?
C75 P5 Au2 119.6(7) . . ?
C69 P5 Au2 113.6(5) . . ?
C63A P5 Au2 111.4(13) . . ?
C63 P5 Au2 107.6(10) . . ?
C82 P6 C88 104.2(7) . . ?
C82 P6 C81 103.4(8) . . ?
C88 P6 C81 104.3(7) . . ?
C82 P6 Au2 109.0(5) . . ?
C88 P6 Au2 122.8(5) . . ?
C81 P6 Au2 111.3(5) . . ?
N2 N1 C13 112.3(12) . . ?
N2 N1 C16 118.1(12) . . ?
C13 N1 C16 129.6(13) . . ?
C15 N2 N1 104.5(13) . . ?
N4 N3 C19 111.6(13) . . ?
N4 N3 C16 118.9(13) . . ?
C19 N3 C16 129.5(13) . . ?
C17 N4 N3 104.4(13) . . ?
N6 N5 C44 112.6(13) . . ?
N6 N5 C47 119.6(12) . . ?
C44 N5 C47 127.3(12) . . ?
C46 N6 N5 104.1(13) . . ?
C50 N7 N8 112.8(13) . . ?
C50 N7 C47 127.6(12) . . ?
N8 N7 C47 119.5(13) . . ?
C48 N8 N7 102.5(13) . . ?
N10 N9 C75 111.9(16) . . ?
N10 N9 C78 119.7(16) . . ?
C75 N9 C78 128.3(16) . . ?
C77 N10 N9 104.2(18) . . ?
N12 N11 C81 112.9(15) . . ?
N12 N11 C78 116.2(15) . . ?
C81 N11 C78 130.6(15) . . ?
C79 N12 N11 101.9(16) . . ?
C2 C1 C6 117.6(16) . . ?
C2 C1 P1 124.2(12) . . ?
C6 C1 P1 118.1(12) . . ?
C1 C2 C3 122.0(17) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C4 C3 C2 118.1(18) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C5 C4 C3 119.7(18) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.0(19) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 121.6(18) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C8 C7 C12 116.9(16) . . ?
C8 C7 P1 123.8(14) . . ?
C12 C7 P1 119.2(13) . . ?
C9 C8 C7 125.6(19) . . ?
C9 C8 H8 117.2 . . ?
C7 C8 H8 117.2 . . ?
C8 C9 C10 117.2(17) . . ?
C8 C9 H9 121.4 . . ?
C10 C9 H9 121.4 . . ?
C9 C10 C11 122.1(18) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 114.9(18) . . ?
C10 C11 H11 122.6 . . ?
C12 C11 H11 122.6 . . ?
C7 C12 C11 123.0(17) . . ?
C7 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
N1 C13 C14 105.3(14) . . ?
N1 C13 P1 126.7(11) . . ?
C14 C13 P1 128.1(13) . . ?
C13 C14 C15 105.8(15) . . ?
C13 C14 H14 127.1 . . ?
C15 C14 H14 127.1 . . ?
N2 C15 C14 112.2(14) . . ?
N2 C15 H15 123.9 . . ?
C14 C15 H15 123.9 . . ?
N3 C16 N1 113.0(12) . . ?
N3 C16 H16A 109.0 . . ?
N1 C16 H16A 109.0 . . ?
N3 C16 H16B 109.0 . . ?
N1 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N4 C17 C18 112.8(15) . . ?
N4 C17 H17 123.6 . . ?
C18 C17 H17 123.6 . . ?
C19 C18 C17 104.7(15) . . ?
C19 C18 H18 127.6 . . ?
C17 C18 H18 127.6 . . ?
N3 C19 C18 106.4(13) . . ?
N3 C19 P2 120.9(12) . . ?
C18 C19 P2 132.6(13) . . ?
C25 C20 C21 118.0(14) . . ?
C25 C20 P2 119.7(11) . . ?
C21 C20 P2 121.6(12) . . ?
C22 C21 C20 121.4(16) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 117.9(16) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
C24 C23 C22 122.0(16) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C25 C24 C23 119.3(15) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C20 121.3(14) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
C27 C26 C31 118.5(15) . . ?
C27 C26 P2 121.1(12) . . ?
C31 C26 P2 120.3(12) . . ?
C26 C27 C28 122.8(16) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C29 C28 C27 117.3(15) . . ?
C29 C28 H28 121.4 . . ?
C27 C28 H28 121.4 . . ?
C30 C29 C28 122.4(15) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C29 C30 C31 121.3(16) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C26 117.8(15) . . ?
C30 C31 H31 121.1 . . ?
C26 C31 H31 121.1 . . ?
C33 C32 C37 117.5(14) . . ?
C33 C32 P3 118.8(11) . . ?
C37 C32 P3 123.3(13) . . ?
C34 C33 C32 120.9(15) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 119.7(16) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 121.4(16) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C37 C36 C35 116.8(16) . . ?
C37 C36 H36 121.6 . . ?
C35 C36 H36 121.6 . . ?
C36 C37 C32 123.7(17) . . ?
C36 C37 H37 118.2 . . ?
C32 C37 H37 118.2 . . ?
C39 C38 C43 119.0(14) . . ?
C39 C38 P3 117.2(11) . . ?
C43 C38 P3 123.5(11) . . ?
C38 C39 C40 121.1(16) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 119.9(16) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 119.5(17) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 120.8(16) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C38 C43 C42 119.7(14) . . ?
C38 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
N5 C44 C45 105.6(12) . . ?
N5 C44 P3 125.4(11) . . ?
C45 C44 P3 128.9(11) . . ?
C46 C45 C44 105.1(15) . . ?
C46 C45 H45 127.4 . . ?
C44 C45 H45 127.4 . . ?
N6 C46 C45 112.6(14) . . ?
N6 C46 H46 123.7 . . ?
C45 C46 H46 123.7 . . ?
N5 C47 N7 111.9(12) . . ?
N5 C47 H47A 109.2 . . ?
N7 C47 H47A 109.2 . . ?
N5 C47 H47B 109.2 . . ?
N7 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
N8 C48 C49 113.4(15) . . ?
N8 C48 H48 123.3 . . ?
C49 C48 H48 123.3 . . ?
C50 C49 C48 105.4(15) . . ?
C50 C49 H49 127.3 . . ?
C48 C49 H49 127.3 . . ?
C49 C50 N7 105.8(14) . . ?
C49 C50 P4 130.4(14) . . ?
N7 C50 P4 123.8(12) . . ?
C52 C51 C56 117.5(15) . . ?
C52 C51 P4 124.9(13) . . ?
C56 C51 P4 117.4(12) . . ?
C53 C52 C51 121.3(16) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C52 C53 C54 121.2(17) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C55 C54 C53 120.0(18) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.2(16) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 119.8(15) . . ?
C55 C56 H56 120.1 . . ?
C51 C56 H56 120.1 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 P4 121.5(11) . . ?
C62 C57 P4 118.4(11) . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 H62 120.0 . . ?
C57 C62 H62 120.0 . . ?
C58A C57A C62A 120.0 . . ?
C58A C57A P4 117.8(17) . . ?
C62A C57A P4 122.0(17) . . ?
C57A C58A C59A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C60A C59A C58A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C61A C60A C59A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C60A C61A C62A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C61A C62A C57A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C57A C62A H62A 120.0 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 P5 116.4(18) . . ?
C68 C63 P5 123.6(18) . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 C63 120.0 . . ?
C67 C68 H68 120.0 . . ?
C63 C68 H68 120.0 . . ?
C64A C63A C68A 120.0 . . ?
C64A C63A P5 120(2) . . ?
C68A C63A P5 120(2) . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C67A C68A C63A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C63A C68A H68A 120.0 . . ?
C70 C69 C74 120.0 . . ?
C70 C69 P5 119.9(9) . . ?
C74 C69 P5 120.0(9) . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C69 120.0 . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
N9 C75 C76 108.0(18) . . ?
N9 C75 P5 126.7(15) . . ?
C76 C75 P5 125.1(17) . . ?
C77 C76 C75 101(2) . . ?
C77 C76 H76 129.4 . . ?
C75 C76 H76 129.4 . . ?
N10 C77 C76 115(2) . . ?
N10 C77 H77 122.7 . . ?
C76 C77 H77 122.7 . . ?
N11 C78 N9 113.9(16) . . ?
N11 C78 H78A 108.8 . . ?
N9 C78 H78A 108.8 . . ?
N11 C78 H78B 108.8 . . ?
N9 C78 H78B 108.8 . . ?
H78A C78 H78B 107.7 . . ?
N12 C79 C80 117.3(18) . . ?
N12 C79 H79 121.4 . . ?
C80 C79 H79 121.4 . . ?
C81 C80 C79 100.4(17) . . ?
C81 C80 H80 129.8 . . ?
C79 C80 H80 129.8 . . ?
C80 C81 N11 107.4(16) . . ?
C80 C81 P6 132.3(15) . . ?
N11 C81 P6 120.2(12) . . ?
C83 C82 C87 118.7(14) . . ?
C83 C82 P6 119.5(12) . . ?
C87 C82 P6 121.2(13) . . ?
C84 C83 C82 120.0(16) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C85 C84 C83 121.1(17) . . ?
C85 C84 H84 119.5 . . ?
C83 C84 H84 119.5 . . ?
C84 C85 C86 121.7(18) . . ?
C84 C85 H85 119.2 . . ?
C86 C85 H85 119.2 . . ?
C85 C86 C87 118.9(17) . . ?
C85 C86 H86 120.6 . . ?
C87 C86 H86 120.6 . . ?
C86 C87 C82 119.6(16) . . ?
C86 C87 H87 120.2 . . ?
C82 C87 H87 120.2 . . ?
C93 C88 C89 119.9(15) . . ?
C93 C88 P6 119.0(11) . . ?
C89 C88 P6 120.8(13) . . ?
C90 C89 C88 119.4(15) . . ?
C90 C89 H89 120.3 . . ?
C88 C89 H89 120.3 . . ?
C91 C90 C89 120.9(15) . . ?
C91 C90 H90 119.5 . . ?
C89 C90 H90 119.5 . . ?
C90 C91 C92 120.9(16) . . ?
C90 C91 H91 119.6 . . ?
C92 C91 H91 119.6 . . ?
C91 C92 C93 119.5(15) . . ?
C91 C92 H92 120.2 . . ?
C93 C92 H92 120.2 . . ?
C88 C93 C92 119.3(15) . . ?
C88 C93 H93 120.4 . . ?
C92 C93 H93 120.4 . . ?

_refine_diff_density_max         1.905
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.200



