# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_last1-last-2
_database_code_depnum_ccdc_archive 'CCDC 1410785'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            MBar-JCA-1-107
_chemical_melting_point          ?
_chemical_formula_moiety         4(C40H29AuCrNO9PS),2(CCl2),CH2Cl2
_chemical_formula_sum            'C40.75 H30.50 Au Cl1.50 Cr N O9 P S'
_chemical_formula_weight         1043.33


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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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'
Cr Cr 0.3209 0.6236 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4225(14)
_cell_length_b                   14.2249(15)
_cell_length_c                   24.728(3)
_cell_angle_alpha                74.619(2)
_cell_angle_beta                 89.572(2)
_cell_angle_gamma                62.1260(10)
_cell_volume                     3986.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    193
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      54.19

_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_F_000             2054
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    4.198
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5006
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2013)'
_exptl_absorpt_special_details   ?

_exptl_special_details           
; 

Clear, red and well-shape blok-type single crystal of the complex was 
selected for studies, attached to a thin plastic MiTeGen 50
uM loop, placed on a goniometer head of APERX 2 diifractometer
and intensity data was measured at 120 K. 
  
Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G.M. (2012). SADABS. University of Gottingen, Germany) 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '4 omega scans, full sphere'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61888
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.659
_diffrn_reflns_theta_max         30.559
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24204
_reflns_number_gt                15125
_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       'SMART (Bruker, 2011)'
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_structure_solution    'SHELXT-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'


_refine_special_details          
;
This Cr-Au azulene-isonitrile cluster contains several disordered 
groups and fragments: 1) two trapped solvent molecules - CH2Cl2 - are 
disordered, but in a different way, 2) two ethoxy-groups of the main 
residue are disordered in 2 cases out of 4 present in both parts of the 
Au-azulene/isonitrile cluster. 

Solvent: One molecule
with C2S and Cl3S atoms is disordered via inversion center, 
while another one with C1S, Cl1S atoms is disordered on two positions
via rotation around that bond. The H-atoms to C1S could not be 
attached in any reasonable way. Hence, this particular solvent molecule
was left without H-atoms attached.

Two ethoxy-groups on two different azulene-isonitrile fragments at C14
and C49 are disordered, but in dissimilar way. Thus, OEt-group at C14 
was possible to model by two positions with all 3 atoms splitted into 
individual components O4-C16-C16 and O4A-C15A-C16A. At the same time, 
th OEt-group at C49 was posiible to model only for the CH3-group two
alternative positions. Hence, atoms C51 and C51A were splitted into 
two positions and succesfully refined.

During modeling of such disorder several restrins were applied. 
These were SADI, RIGU, SIMU, and ISOR for Cl1s, Cl2a and Cl1s atoms 
as well for C51 and C51a. Total number of restrains was suffitient to 
limit to 119. When they were applyed the whole structure has converged. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+5.2506P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24204
_refine_ls_number_parameters     1072
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_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 -0.19618(2) 0.32181(2) 0.67269(2) 0.02468(6) Uani 1 1 d . . . . .
Au2 Au -0.22030(2) 0.36323(2) 0.79470(2) 0.02599(6) Uani 1 1 d . . . . .
C1 C -0.1899(5) 0.0863(4) 0.7436(2) 0.0242(11) Uani 1 1 d . . . . .
C2 C -0.0737(4) 0.0487(4) 0.7406(2) 0.0256(11) Uani 1 1 d . . . . .
H56 H -0.0554 0.1035 0.7196 0.031 Uiso 1 1 calc R U . . .
C3 C 0.0176(5) -0.0554(4) 0.7634(2) 0.0256(11) Uani 1 1 d . . . . .
H57 H 0.0894 -0.0601 0.7569 0.031 Uiso 1 1 calc R U . . .
C4 C 0.0230(5) -0.1560(4) 0.7946(2) 0.0254(11) Uani 1 1 d . . . . .
C5 C -0.0728(5) -0.1766(4) 0.8055(2) 0.0246(11) Uani 1 1 d . . . . .
C6 C -0.1879(5) -0.0964(5) 0.7903(2) 0.0322(13) Uani 1 1 d . . . . .
H60 H -0.2394 -0.1250 0.7989 0.039 Uiso 1 1 calc R U . . .
C7 C -0.2389(5) 0.0169(4) 0.7651(2) 0.0292(12) Uani 1 1 d . . . . .
H61 H -0.3197 0.0545 0.7614 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1238(5) -0.2572(4) 0.8189(2) 0.0276(12) Uani 1 1 d . . . . .
C9 C 0.2392(5) -0.2720(4) 0.8211(2) 0.0335(13) Uani 1 1 d . . . . .
C10 C 0.5090(6) -0.5115(5) 0.8920(3) 0.063(2) Uani 1 1 d . . . . .
H69A H 0.4896 -0.5214 0.9307 0.095 Uiso 1 1 calc R U . . .
H69B H 0.5886 -0.5279 0.8929 0.095 Uiso 1 1 calc R U . . .
H69C H 0.4982 -0.5622 0.8756 0.095 Uiso 1 1 calc R U . . .
C11 C 0.4339(5) -0.3944(5) 0.8571(3) 0.0451(16) Uani 1 1 d . . . . .
H68A H 0.4361 -0.3424 0.8762 0.054 Uiso 1 1 calc R U . . .
H68B H 0.4605 -0.3805 0.8198 0.054 Uiso 1 1 calc R U . . .
C12 C 0.0899(5) -0.3379(4) 0.8425(2) 0.0285(12) Uani 1 1 d . . . . .
C13 C -0.0283(5) -0.2909(4) 0.8352(2) 0.0300(13) Uani 1 1 d . . . . .
C14 C -0.0874(6) -0.3559(5) 0.8561(3) 0.0367(14) Uani 1 1 d . . . . .
C17 C 0.2165(5) -0.5455(5) 0.8875(2) 0.0325(13) Uani 1 1 d . . . . .
C18 C 0.1999(6) -0.6962(5) 0.9717(3) 0.0422(16) Uani 1 1 d . . . . .
C19 C 0.1873(5) -0.7013(4) 0.8648(2) 0.0336(13) Uani 1 1 d . . . . .
C20 C 0.3738(5) -0.8659(5) 0.9378(2) 0.0357(14) Uani 1 1 d . . . . .
C21 C 0.4106(6) -0.7163(5) 0.9654(3) 0.0486(17) Uani 1 1 d . . . . .
C22 C 0.3881(6) -0.7064(5) 0.8561(3) 0.0416(15) Uani 1 1 d . . . . .
C23 C -0.1296(4) 0.3682(4) 0.5428(2) 0.0228(11) Uani 1 1 d . . . . .
C24 C -0.1550(4) 0.4458(4) 0.4900(2) 0.0274(12) Uani 1 1 d . . . . .
H15 H -0.1606 0.5161 0.4873 0.033 Uiso 1 1 calc R U . . .
C25 C -0.1722(5) 0.4219(4) 0.4414(2) 0.0300(12) Uani 1 1 d . . . . .
H14 H -0.1909 0.4761 0.4056 0.036 Uiso 1 1 calc R U . . .
C26 C -0.1623(5) 0.3192(5) 0.4448(2) 0.0311(13) Uani 1 1 d . . . . .
H13 H -0.1748 0.3033 0.4113 0.037 Uiso 1 1 calc R U . . .
C27 C -0.1340(5) 0.2390(4) 0.4971(2) 0.0324(13) Uani 1 1 d . . . . .
H27 H -0.1257 0.1679 0.4994 0.039 Uiso 1 1 calc R U . . .
C28 C -0.1181(5) 0.2637(4) 0.5461(2) 0.0289(12) Uani 1 1 d . . . . .
H28 H -0.0994 0.2094 0.5819 0.035 Uiso 1 1 calc R U . . .
C29 C -0.1739(4) 0.5480(4) 0.5869(2) 0.0220(10) Uani 1 1 d . . . . .
C30 C -0.1059(5) 0.5992(4) 0.5779(2) 0.0246(11) Uani 1 1 d . . . . .
H30 H -0.0255 0.5552 0.5862 0.030 Uiso 1 1 calc R U . . .
C31 C -0.1550(5) 0.7141(4) 0.5569(2) 0.0311(13) Uani 1 1 d . . . . .
H8 H -0.1082 0.7485 0.5510 0.037 Uiso 1 1 calc R U . . .
C32 C -0.2718(5) 0.7787(4) 0.5444(2) 0.0327(13) Uani 1 1 d . . . . .
H9 H -0.3052 0.8573 0.5295 0.039 Uiso 1 1 calc R U . . .
C33 C -0.3404(5) 0.7287(4) 0.5537(2) 0.0332(13) Uani 1 1 d . . . . .
H10 H -0.4207 0.7733 0.5455 0.040 Uiso 1 1 calc R U . . .
C34 C -0.2922(5) 0.6145(4) 0.5749(2) 0.0286(12) Uani 1 1 d . . . . .
H11 H -0.3396 0.5808 0.5814 0.034 Uiso 1 1 calc R U . . .
C35 C 0.0390(4) 0.3437(4) 0.6263(2) 0.0243(11) Uani 1 1 d . . . . .
C36 C 0.1147(5) 0.3134(4) 0.5879(2) 0.0291(12) Uani 1 1 d . . . . .
H6 H 0.0880 0.3174 0.5515 0.035 Uiso 1 1 calc R U . . .
C37 C 0.2289(5) 0.2771(4) 0.6021(3) 0.0360(14) Uani 1 1 d . . . . .
H5 H 0.2805 0.2558 0.5756 0.043 Uiso 1 1 calc R U . . .
C38 C 0.2673(5) 0.2721(5) 0.6546(3) 0.0385(14) Uani 1 1 d . . . . .
H4 H 0.3456 0.2483 0.6642 0.046 Uiso 1 1 calc R U . . .
C39 C 0.1928(5) 0.3017(5) 0.6938(3) 0.0386(15) Uani 1 1 d . . . . .
H3 H 0.2195 0.2988 0.7300 0.046 Uiso 1 1 calc R U . . .
C40 C 0.0792(5) 0.3353(4) 0.6798(2) 0.0323(13) Uani 1 1 d . . . . .
H2 H 0.0284 0.3527 0.7070 0.039 Uiso 1 1 calc R U . . .
C41 C -0.2316(4) 0.6000(4) 0.7223(2) 0.0235(11) Uani 1 1 d . . . . .
C42 C -0.2852(4) 0.7140(4) 0.6915(2) 0.0247(11) Uani 1 1 d . . . . .
H16 H -0.3648 0.7467 0.6809 0.030 Uiso 1 1 calc R U . . .
C43 C -0.2410(4) 0.7868(4) 0.6742(2) 0.0233(11) Uani 1 1 d . . . . .
H17 H -0.2959 0.8618 0.6556 0.028 Uiso 1 1 calc R U . . .
C44 C -0.1292(4) 0.7669(4) 0.67971(19) 0.0197(10) Uani 1 1 d . . . . .
C45 C -0.0304(4) 0.6607(4) 0.7081(2) 0.0190(10) Uani 1 1 d . . . . .
C46 C -0.0297(4) 0.5623(4) 0.7392(2) 0.0229(11) Uani 1 1 d . . . . .
H35 H 0.0423 0.5043 0.7590 0.027 Uiso 1 1 calc R U . . .
C47 C -0.1166(4) 0.5361(4) 0.7455(2) 0.0248(11) Uani 1 1 d . . . . .
H36 H -0.0952 0.4634 0.7694 0.030 Uiso 1 1 calc R U . . .
C48 C -0.0885(4) 0.8442(4) 0.6572(2) 0.0200(10) Uani 1 1 d . . . . .
C49 C -0.1496(4) 0.9633(4) 0.6259(2) 0.0236(11) Uani 1 1 d . . . . .
C50 C -0.3251(5) 1.1269(4) 0.5886(3) 0.0384(14) Uani 1 1 d . U . . .
H20A H -0.3182 1.1411 0.5477 0.046 Uiso 1 1 calc R U . A 1
H20B H -0.2932 1.1657 0.6044 0.046 Uiso 1 1 calc R U . A 1
C51 C -0.4500(13) 1.1701(14) 0.5971(14) 0.040(5) Uani 0.46(4) 1 d . U P B 1
H51A H -0.4799 1.1286 0.5831 0.060 Uiso 0.46(4) 1 calc R U P B 1
H51B H -0.4937 1.2493 0.5761 0.060 Uiso 0.46(4) 1 calc R U P B 1
H51C H -0.4566 1.1601 0.6375 0.060 Uiso 0.46(4) 1 calc R U P B 1
C51A C -0.4415(13) 1.1547(14) 0.5711(12) 0.043(5) Uani 0.54(4) 1 d . U P B 2
H51D H -0.4410 1.1113 0.5462 0.064 Uiso 0.54(4) 1 calc R U P B 2
H51E H -0.4855 1.2343 0.5508 0.064 Uiso 0.54(4) 1 calc R U P B 2
H51F H -0.4764 1.1373 0.6046 0.064 Uiso 0.54(4) 1 calc R U P B 2
C52 C 0.0299(4) 0.7853(4) 0.6703(2) 0.0193(10) Uani 1 1 d . . . . .
C53 C 0.0685(4) 0.6735(4) 0.7012(2) 0.0210(10) Uani 1 1 d . . . . .
C54 C 0.1862(4) 0.5857(4) 0.7223(2) 0.0249(11) Uani 1 1 d . . . . .
C55 C 0.3812(5) 0.5396(5) 0.7232(3) 0.0461(17) Uani 1 1 d . . . . .
H32A H 0.3920 0.4916 0.7623 0.055 Uiso 1 1 calc R U . . .
H32B H 0.4264 0.5782 0.7230 0.055 Uiso 1 1 calc R U . . .
C56 C 0.4215(6) 0.4705(6) 0.6847(3) 0.068(2) Uani 1 1 d . . . . .
H33A H 0.3851 0.4237 0.6894 0.102 Uiso 1 1 calc R U . . .
H33B H 0.5042 0.4232 0.6936 0.102 Uiso 1 1 calc R U . . .
H33C H 0.4021 0.5186 0.6455 0.102 Uiso 1 1 calc R U . . .
C57 C 0.1675(4) 0.8593(4) 0.6407(2) 0.0248(11) Uani 1 1 d . . . . .
C58 C 0.1812(5) 1.0001(5) 0.5444(3) 0.0331(13) Uani 1 1 d . . . . .
C59 C 0.1960(5) 1.0240(4) 0.6514(2) 0.0315(13) Uani 1 1 d . . . . .
C60 C 0.3803(5) 0.9634(5) 0.5895(2) 0.0327(13) Uani 1 1 d . . . . .
C61 C 0.3768(5) 0.8256(5) 0.6846(3) 0.0330(13) Uani 1 1 d . . . . .
C62 C 0.3555(5) 0.7884(5) 0.5866(3) 0.0329(13) Uani 1 1 d . . . . .
C63 C -0.1543(5) 0.2638(4) 0.9344(2) 0.0290(12) Uani 1 1 d . . . . .
C64 C -0.2085(6) 0.2323(5) 0.9775(3) 0.0438(16) Uani 1 1 d . . . . .
H42 H -0.2311 0.1786 0.9765 0.053 Uiso 1 1 calc R U . . .
C65 C -0.2304(7) 0.2773(6) 1.0219(3) 0.058(2) Uani 1 1 d . . . . .
H41 H -0.2674 0.2544 1.0514 0.069 Uiso 1 1 calc R U . . .
C66 C -0.1989(6) 0.3547(5) 1.0236(3) 0.0492(18) Uani 1 1 d . . . . .
H40 H -0.2164 0.3878 1.0535 0.059 Uiso 1 1 calc R U . . .
C67 C -0.1411(6) 0.3858(5) 0.9816(3) 0.0435(16) Uani 1 1 d . . . . .
H39 H -0.1156 0.4369 0.9840 0.052 Uiso 1 1 calc R U . . .
C68 C -0.1210(5) 0.3426(5) 0.9367(3) 0.0392(14) Uani 1 1 d . . . . .
H38 H -0.0845 0.3661 0.9072 0.047 Uiso 1 1 calc R U . . .
C69 C -0.1773(5) 0.1088(4) 0.8872(2) 0.0241(11) Uani 1 1 d . . . . .
C70 C -0.0998(5) -0.0045(4) 0.9083(2) 0.0299(12) Uani 1 1 d . . . . .
H44 H -0.0204 -0.0290 0.9125 0.036 Uiso 1 1 calc R U . . .
C71 C -0.1390(5) -0.0815(4) 0.9232(2) 0.0305(12) Uani 1 1 d . . . . .
H45 H -0.0863 -0.1586 0.9378 0.037 Uiso 1 1 calc R U . . .
C72 C -0.2535(5) -0.0463(4) 0.9170(2) 0.0315(13) Uani 1 1 d . . . . .
H46 H -0.2800 -0.0991 0.9277 0.038 Uiso 1 1 calc R U . . .
C73 C -0.3307(5) 0.0660(5) 0.8952(2) 0.0338(13) Uani 1 1 d . . . . .
H47 H -0.4100 0.0901 0.8906 0.041 Uiso 1 1 calc R U . . .
C74 C -0.2926(5) 0.1427(4) 0.8801(2) 0.0310(13) Uani 1 1 d . . . . .
H48 H -0.3458 0.2195 0.8647 0.037 Uiso 1 1 calc R U . . .
C75 C 0.0215(5) 0.1344(4) 0.8767(2) 0.0292(12) Uani 1 1 d . . . . .
C76 C 0.0918(5) 0.0846(5) 0.9281(3) 0.0357(14) Uani 1 1 d . . . . .
H54 H 0.0610 0.0994 0.9615 0.043 Uiso 1 1 calc R U . . .
C77 C 0.2065(6) 0.0136(5) 0.9308(3) 0.0471(17) Uani 1 1 d . . . . .
H53 H 0.2549 -0.0191 0.9659 0.056 Uiso 1 1 calc R U . . .
C78 C 0.2507(6) -0.0098(5) 0.8829(3) 0.0505(18) Uani 1 1 d . . . . .
H52 H 0.3291 -0.0606 0.8850 0.061 Uiso 1 1 calc R U . . .
C79 C 0.1816(6) 0.0403(6) 0.8318(3) 0.0534(19) Uani 1 1 d . . . . .
H51 H 0.2126 0.0240 0.7987 0.064 Uiso 1 1 calc R U . . .
C80 C 0.0676(5) 0.1139(5) 0.8281(3) 0.0387(14) Uani 1 1 d . . . . .
H50 H 0.0209 0.1503 0.7924 0.046 Uiso 1 1 calc R U . . .
C2S C 0.4413(10) 0.5060(11) 0.5085(5) 0.044(3) Uani 0.5 1 d . U P . .
H2S1 H 0.4126 0.4531 0.5090 0.053 Uiso 0.5 1 calc R U P . .
H2S2 H 0.3875 0.5609 0.5264 0.053 Uiso 0.5 1 calc R U P . .
C1S C 0.4189(6) 0.0025(7) 0.7597(3) 0.063(2) Uani 1 1 d D . . . .
Cl1S Cl 0.51558(19) -0.02111(18) 0.71122(9) 0.0713(6) Uani 1 1 d D U . . .
Cl2S Cl 0.4450(5) 0.0688(6) 0.8048(2) 0.0781(18) Uani 0.737(14) 1 d D U P C 1
Cl2A Cl 0.4997(16) -0.005(2) 0.8208(5) 0.098(5) Uani 0.263(14) 1 d D U P C 2
Cl3S Cl 0.42855(18) 0.57038(15) 0.44552(10) 0.0783(7) Uani 1 1 d . . . . .
Cr1 Cr 0.29847(8) -0.70853(7) 0.91529(4) 0.0331(2) Uani 1 1 d . . . . .
Cr2 Cr 0.27728(7) 0.91154(7) 0.61546(4) 0.02656(19) Uani 1 1 d . . . . .
N1 N 0.1630(4) -0.4499(4) 0.86885(19) 0.0338(11) Uani 1 1 d . . . . .
N2 N 0.1003(3) 0.8313(3) 0.65400(17) 0.0231(9) Uani 1 1 d . . . . .
O1 O 0.2640(3) -0.1990(3) 0.80187(19) 0.0455(11) Uani 1 1 d . . . . .
O2 O 0.3187(3) -0.3767(3) 0.84944(17) 0.0372(10) Uani 1 1 d . . . . .
O3 O -0.0416(4) -0.4526(3) 0.88427(18) 0.0469(11) Uani 1 1 d . . . . .
O5 O 0.4423(4) -0.7053(4) 0.8201(2) 0.0564(13) Uani 1 1 d . . . . .
O6 O 0.4216(4) -0.9609(3) 0.95049(18) 0.0496(12) Uani 1 1 d . . . . .
O7 O 0.1194(4) -0.6924(3) 0.83338(18) 0.0461(11) Uani 1 1 d . . . . .
O8 O 0.1389(4) -0.6841(4) 1.0055(2) 0.0589(13) Uani 1 1 d . . . . .
O9 O 0.4789(5) -0.7229(5) 0.9960(2) 0.0776(18) Uani 1 1 d . . . . .
O10 O -0.1033(3) 1.0191(3) 0.60977(17) 0.0375(10) Uani 1 1 d . . . . .
O11 O -0.2626(3) 1.0070(3) 0.61755(16) 0.0302(9) Uani 1 1 d . . . . .
O12 O 0.2152(3) 0.4914(3) 0.75179(16) 0.0329(9) Uani 1 1 d . . . . .
O13 O 0.2612(3) 0.6216(3) 0.70608(17) 0.0348(9) Uani 1 1 d . . . . .
O14 O 0.4041(4) 0.7135(4) 0.5700(2) 0.0496(12) Uani 1 1 d . . . . .
O15 O 0.4389(3) 0.7762(3) 0.72560(18) 0.0434(11) Uani 1 1 d . . . . .
O16 O 0.4443(4) 0.9918(4) 0.57311(18) 0.0458(11) Uani 1 1 d . . . . .
O17 O 0.1484(4) 1.0841(3) 0.67643(18) 0.0430(11) Uani 1 1 d . . . . .
O18 O 0.1263(4) 1.0522(4) 0.50175(19) 0.0457(11) Uani 1 1 d . . . . .
P1 P -0.11320(11) 0.39792(10) 0.60817(6) 0.0223(3) Uani 1 1 d . . . . .
P2 P -0.13075(12) 0.21338(11) 0.87274(6) 0.0259(3) Uani 1 1 d . . . . .
S1 S -0.28780(12) 0.22808(11) 0.72078(6) 0.0295(3) Uani 1 1 d . . . . .
S2 S -0.31951(11) 0.53858(11) 0.72935(6) 0.0283(3) Uani 1 1 d . . . . .
O4 O -0.1922(14) -0.2996(14) 0.8490(5) 0.033(3) Uani 0.574(17) 1 d D U P D 1
C15 C -0.2602(11) -0.3566(11) 0.8706(6) 0.042(4) Uani 0.574(17) 1 d D U P D 1
H15A H -0.2441 -0.4168 0.8534 0.050 Uiso 0.574(17) 1 calc R U P D 1
H15B H -0.2429 -0.3887 0.9123 0.050 Uiso 0.574(17) 1 calc R U P D 1
C16 C -0.3810(10) -0.2670(10) 0.8534(7) 0.060(5) Uani 0.574(17) 1 d D U P D 1
H16A H -0.3933 -0.2054 0.8681 0.090 Uiso 0.574(17) 1 calc R U P D 1
H16B H -0.4314 -0.2968 0.8688 0.090 Uiso 0.574(17) 1 calc R U P D 1
H16C H -0.3977 -0.2400 0.8120 0.090 Uiso 0.574(17) 1 calc R U P D 1
O4A O -0.2110(18) -0.2892(19) 0.8283(7) 0.030(3) Uani 0.426(17) 1 d . . P D 2
C15A C -0.2789(16) -0.3408(17) 0.8467(8) 0.042(5) Uani 0.426(17) 1 d D U P D 2
H15C H -0.2304 -0.4226 0.8564 0.050 Uiso 0.426(17) 1 calc R U P D 2
H15D H -0.3381 -0.3177 0.8151 0.050 Uiso 0.426(17) 1 calc R U P D 2
C16A C -0.3358(19) -0.3130(19) 0.8971(8) 0.060(6) Uani 0.426(17) 1 d D U P D 2
H16D H -0.2798 -0.3551 0.9314 0.090 Uiso 0.426(17) 1 calc R U P D 2
H16E H -0.3970 -0.3326 0.9009 0.090 Uiso 0.426(17) 1 calc R U P D 2
H16F H -0.3677 -0.2331 0.8919 0.090 Uiso 0.426(17) 1 calc R U 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 P1 2.2677(13) . ?
Au1 S1 2.3184(13) . ?
Au1 Au2 3.2102(4) . ?
Au2 P2 2.2736(13) . ?
Au2 S2 2.3226(13) . ?
C1 C2 1.400(7) . ?
C1 C7 1.420(7) . ?
C1 S1 1.744(5) . ?
C2 C3 1.372(7) . ?
C2 H56 0.9500 . ?
C3 C4 1.402(6) . ?
C3 H57 0.9500 . ?
C4 C8 1.413(7) . ?
C4 C5 1.455(7) . ?
C5 C6 1.401(8) . ?
C5 C13 1.416(7) . ?
C6 C7 1.377(7) . ?
C6 H60 0.9500 . ?
C7 H61 0.9500 . ?
C8 C12 1.413(7) . ?
C8 C9 1.462(8) . ?
C9 O1 1.215(6) . ?
C9 O2 1.349(6) . ?
C10 C11 1.489(8) . ?
C10 H69A 0.9800 . ?
C10 H69B 0.9800 . ?
C10 H69C 0.9800 . ?
C11 O2 1.450(7) . ?
C11 H68A 0.9900 . ?
C11 H68B 0.9900 . ?
C12 N1 1.387(7) . ?
C12 C13 1.395(8) . ?
C13 C14 1.475(7) . ?
C14 O3 1.210(7) . ?
C14 O4 1.235(18) . ?
C14 O4A 1.52(2) . ?
C17 N1 1.155(7) . ?
C17 Cr1 1.960(6) . ?
C18 O8 1.155(8) . ?
C18 Cr1 1.901(8) . ?
C19 O7 1.141(6) . ?
C19 Cr1 1.900(6) . ?
C20 O6 1.142(6) . ?
C20 Cr1 1.891(6) . ?
C21 O9 1.146(7) . ?
C21 Cr1 1.901(7) . ?
C22 O5 1.147(7) . ?
C22 Cr1 1.891(7) . ?
C23 C24 1.389(7) . ?
C23 C28 1.401(6) . ?
C23 P1 1.815(5) . ?
C24 C25 1.382(7) . ?
C24 H15 0.9500 . ?
C25 C26 1.382(7) . ?
C25 H14 0.9500 . ?
C26 C27 1.393(7) . ?
C26 H13 0.9500 . ?
C27 C28 1.391(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.395(7) . ?
C29 C34 1.400(7) . ?
C29 P1 1.812(5) . ?
C30 C31 1.387(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(8) . ?
C31 H8 0.9500 . ?
C32 C33 1.388(8) . ?
C32 H9 0.9500 . ?
C33 C34 1.380(7) . ?
C33 H10 0.9500 . ?
C34 H11 0.9500 . ?
C35 C36 1.382(7) . ?
C35 C40 1.388(7) . ?
C35 P1 1.823(5) . ?
C36 C37 1.383(8) . ?
C36 H6 0.9500 . ?
C37 C38 1.373(8) . ?
C37 H5 0.9500 . ?
C38 C39 1.388(8) . ?
C38 H4 0.9500 . ?
C39 C40 1.382(8) . ?
C39 H3 0.9500 . ?
C40 H2 0.9500 . ?
C41 C47 1.401(7) . ?
C41 C42 1.411(6) . ?
C41 S2 1.752(5) . ?
C42 C43 1.393(6) . ?
C42 H16 0.9500 . ?
C43 C44 1.393(7) . ?
C43 H17 0.9500 . ?
C44 C48 1.431(6) . ?
C44 C45 1.453(6) . ?
C45 C46 1.403(6) . ?
C45 C53 1.426(6) . ?
C46 C47 1.376(6) . ?
C46 H35 0.9500 . ?
C47 H36 0.9500 . ?
C48 C52 1.398(7) . ?
C48 C49 1.469(6) . ?
C49 O10 1.211(6) . ?
C49 O11 1.335(6) . ?
C50 C51A 1.458(14) . ?
C50 O11 1.465(6) . ?
C50 C51 1.527(18) . ?
C50 H20A 0.9900 . ?
C50 H20B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C52 N2 1.384(6) . ?
C52 C53 1.405(6) . ?
C53 C54 1.466(7) . ?
C54 O12 1.216(6) . ?
C54 O13 1.343(6) . ?
C55 O13 1.458(6) . ?
C55 C56 1.468(9) . ?
C55 H32A 0.9900 . ?
C55 H32B 0.9900 . ?
C56 H33A 0.9800 . ?
C56 H33B 0.9800 . ?
C56 H33C 0.9800 . ?
C57 N2 1.158(6) . ?
C57 Cr2 1.969(5) . ?
C58 O18 1.135(7) . ?
C58 Cr2 1.918(7) . ?
C59 O17 1.135(6) . ?
C59 Cr2 1.910(6) . ?
C60 O16 1.139(6) . ?
C60 Cr2 1.887(5) . ?
C61 O15 1.141(6) . ?
C61 Cr2 1.898(6) . ?
C62 O14 1.143(6) . ?
C62 Cr2 1.900(6) . ?
C63 C64 1.380(8) . ?
C63 C68 1.400(7) . ?
C63 P2 1.817(6) . ?
C64 C65 1.376(8) . ?
C64 H42 0.9500 . ?
C65 C66 1.361(8) . ?
C65 H41 0.9500 . ?
C66 C67 1.393(9) . ?
C66 H40 0.9500 . ?
C67 C68 1.373(8) . ?
C67 H39 0.9500 . ?
C68 H38 0.9500 . ?
C69 C74 1.386(7) . ?
C69 C70 1.395(7) . ?
C69 P2 1.820(5) . ?
C70 C71 1.391(7) . ?
C70 H44 0.9500 . ?
C71 C72 1.371(7) . ?
C71 H45 0.9500 . ?
C72 C73 1.386(7) . ?
C72 H46 0.9500 . ?
C73 C74 1.377(7) . ?
C73 H47 0.9500 . ?
C74 H48 0.9500 . ?
C75 C80 1.384(8) . ?
C75 C76 1.388(7) . ?
C75 P2 1.801(6) . ?
C76 C77 1.381(8) . ?
C76 H54 0.9500 . ?
C77 C78 1.371(9) . ?
C77 H53 0.9500 . ?
C78 C79 1.374(9) . ?
C78 H52 0.9500 . ?
C79 C80 1.378(9) . ?
C79 H51 0.9500 . ?
C80 H50 0.9500 . ?
C2S Cl3S 1.547(12) . ?
C2S Cl3S 1.768(12) 2_666 ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C1S Cl1S 1.737(7) . ?
C1S Cl2S 1.768(7) . ?
C1S Cl2A 1.819(12) . ?
Cl3S C2S 1.768(12) 2_666 ?
O4 C15 1.493(17) . ?
C15 C16 1.492(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O4A C15A 1.42(2) . ?
C15A C16A 1.502(16) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 S1 165.82(5) . . ?
P1 Au1 Au2 120.98(4) . . ?
S1 Au1 Au2 73.19(4) . . ?
P2 Au2 S2 167.25(5) . . ?
P2 Au2 Au1 118.21(4) . . ?
S2 Au2 Au1 74.43(4) . . ?
C2 C1 C7 125.0(5) . . ?
C2 C1 S1 120.9(4) . . ?
C7 C1 S1 114.1(4) . . ?
C3 C2 C1 129.8(5) . . ?
C3 C2 H56 115.1 . . ?
C1 C2 H56 115.1 . . ?
C2 C3 C4 131.1(5) . . ?
C2 C3 H57 114.5 . . ?
C4 C3 H57 114.5 . . ?
C3 C4 C8 125.6(5) . . ?
C3 C4 C5 126.5(5) . . ?
C8 C4 C5 107.8(4) . . ?
C6 C5 C13 126.7(5) . . ?
C6 C5 C4 125.7(5) . . ?
C13 C5 C4 107.6(5) . . ?
C7 C6 C5 130.8(5) . . ?
C7 C6 H60 114.6 . . ?
C5 C6 H60 114.6 . . ?
C6 C7 C1 130.2(5) . . ?
C6 C7 H61 114.9 . . ?
C1 C7 H61 114.9 . . ?
C12 C8 C4 106.5(5) . . ?
C12 C8 C9 127.7(5) . . ?
C4 C8 C9 125.8(5) . . ?
O1 C9 O2 121.6(5) . . ?
O1 C9 C8 125.4(5) . . ?
O2 C9 C8 113.0(5) . . ?
C11 C10 H69A 109.5 . . ?
C11 C10 H69B 109.5 . . ?
H69A C10 H69B 109.5 . . ?
C11 C10 H69C 109.5 . . ?
H69A C10 H69C 109.5 . . ?
H69B C10 H69C 109.5 . . ?
O2 C11 C10 108.6(5) . . ?
O2 C11 H68A 110.0 . . ?
C10 C11 H68A 110.0 . . ?
O2 C11 H68B 110.0 . . ?
C10 C11 H68B 110.0 . . ?
H68A C11 H68B 108.3 . . ?
N1 C12 C13 123.6(5) . . ?
N1 C12 C8 125.3(5) . . ?
C13 C12 C8 111.1(5) . . ?
C12 C13 C5 106.9(4) . . ?
C12 C13 C14 122.8(5) . . ?
C5 C13 C14 130.3(6) . . ?
O3 C14 O4 120.1(8) . . ?
O3 C14 C13 125.2(6) . . ?
O4 C14 C13 114.1(9) . . ?
O3 C14 O4A 124.7(9) . . ?
C13 C14 O4A 109.4(8) . . ?
N1 C17 Cr1 175.3(5) . . ?
O8 C18 Cr1 177.2(5) . . ?
O7 C19 Cr1 177.2(5) . . ?
O6 C20 Cr1 178.1(6) . . ?
O9 C21 Cr1 178.8(6) . . ?
O5 C22 Cr1 179.8(6) . . ?
C24 C23 C28 119.2(5) . . ?
C24 C23 P1 122.4(4) . . ?
C28 C23 P1 118.4(4) . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H15 119.7 . . ?
C23 C24 H15 119.7 . . ?
C26 C25 C24 120.1(5) . . ?
C26 C25 H14 119.9 . . ?
C24 C25 H14 119.9 . . ?
C25 C26 C27 120.2(5) . . ?
C25 C26 H13 119.9 . . ?
C27 C26 H13 119.9 . . ?
C28 C27 C26 119.6(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C23 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C30 C29 C34 118.9(4) . . ?
C30 C29 P1 121.8(4) . . ?
C34 C29 P1 119.0(4) . . ?
C31 C30 C29 120.4(5) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 120.1(5) . . ?
C32 C31 H8 119.9 . . ?
C30 C31 H8 119.9 . . ?
C31 C32 C33 120.0(5) . . ?
C31 C32 H9 120.0 . . ?
C33 C32 H9 120.0 . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H10 119.9 . . ?
C32 C33 H10 119.9 . . ?
C33 C34 C29 120.3(5) . . ?
C33 C34 H11 119.9 . . ?
C29 C34 H11 119.9 . . ?
C36 C35 C40 119.2(5) . . ?
C36 C35 P1 122.1(4) . . ?
C40 C35 P1 118.7(4) . . ?
C35 C36 C37 120.7(5) . . ?
C35 C36 H6 119.6 . . ?
C37 C36 H6 119.6 . . ?
C38 C37 C36 119.7(6) . . ?
C38 C37 H5 120.2 . . ?
C36 C37 H5 120.2 . . ?
C37 C38 C39 120.5(6) . . ?
C37 C38 H4 119.7 . . ?
C39 C38 H4 119.7 . . ?
C40 C39 C38 119.5(6) . . ?
C40 C39 H3 120.3 . . ?
C38 C39 H3 120.3 . . ?
C39 C40 C35 120.4(5) . . ?
C39 C40 H2 119.8 . . ?
C35 C40 H2 119.8 . . ?
C47 C41 C42 124.8(4) . . ?
C47 C41 S2 120.2(4) . . ?
C42 C41 S2 115.0(4) . . ?
C43 C42 C41 130.9(5) . . ?
C43 C42 H16 114.6 . . ?
C41 C42 H16 114.6 . . ?
C42 C43 C44 130.2(5) . . ?
C42 C43 H17 114.9 . . ?
C44 C43 H17 114.9 . . ?
C43 C44 C48 127.3(4) . . ?
C43 C44 C45 125.6(4) . . ?
C48 C44 C45 107.0(4) . . ?
C46 C45 C53 124.5(4) . . ?
C46 C45 C44 127.2(4) . . ?
C53 C45 C44 108.2(4) . . ?
C47 C46 C45 130.4(5) . . ?
C47 C46 H35 114.8 . . ?
C45 C46 H35 114.8 . . ?
C46 C47 C41 130.1(5) . . ?
C46 C47 H36 114.9 . . ?
C41 C47 H36 114.9 . . ?
C52 C48 C44 106.9(4) . . ?
C52 C48 C49 122.0(4) . . ?
C44 C48 C49 131.1(5) . . ?
O10 C49 O11 121.9(4) . . ?
O10 C49 C48 123.8(5) . . ?
O11 C49 C48 114.3(4) . . ?
C51A C50 O11 107.3(7) . . ?
O11 C50 C51 108.6(7) . . ?
O11 C50 H20A 110.0 . . ?
C51 C50 H20A 110.0 . . ?
O11 C50 H20B 110.0 . . ?
C51 C50 H20B 110.0 . . ?
H20A C50 H20B 108.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C51A H51D 109.5 . . ?
C50 C51A H51E 109.5 . . ?
H51D C51A H51E 109.5 . . ?
C50 C51A H51F 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
N2 C52 C48 124.1(4) . . ?
N2 C52 C53 124.3(4) . . ?
C48 C52 C53 111.6(4) . . ?
C52 C53 C45 106.3(4) . . ?
C52 C53 C54 127.9(4) . . ?
C45 C53 C54 125.9(4) . . ?
O12 C54 O13 122.5(5) . . ?
O12 C54 C53 125.5(5) . . ?
O13 C54 C53 111.9(4) . . ?
O13 C55 C56 110.6(6) . . ?
O13 C55 H32A 109.5 . . ?
C56 C55 H32A 109.5 . . ?
O13 C55 H32B 109.5 . . ?
C56 C55 H32B 109.5 . . ?
H32A C55 H32B 108.1 . . ?
C55 C56 H33A 109.5 . . ?
C55 C56 H33B 109.5 . . ?
H33A C56 H33B 109.5 . . ?
C55 C56 H33C 109.5 . . ?
H33A C56 H33C 109.5 . . ?
H33B C56 H33C 109.5 . . ?
N2 C57 Cr2 177.7(5) . . ?
O18 C58 Cr2 178.6(5) . . ?
O17 C59 Cr2 174.5(5) . . ?
O16 C60 Cr2 177.8(5) . . ?
O15 C61 Cr2 177.3(5) . . ?
O14 C62 Cr2 178.8(6) . . ?
C64 C63 C68 118.7(5) . . ?
C64 C63 P2 123.1(4) . . ?
C68 C63 P2 118.2(4) . . ?
C65 C64 C63 121.2(6) . . ?
C65 C64 H42 119.4 . . ?
C63 C64 H42 119.4 . . ?
C66 C65 C64 119.8(6) . . ?
C66 C65 H41 120.1 . . ?
C64 C65 H41 120.1 . . ?
C65 C66 C67 120.4(6) . . ?
C65 C66 H40 119.8 . . ?
C67 C66 H40 119.8 . . ?
C68 C67 C66 119.8(5) . . ?
C68 C67 H39 120.1 . . ?
C66 C67 H39 120.1 . . ?
C67 C68 C63 120.0(6) . . ?
C67 C68 H38 120.0 . . ?
C63 C68 H38 120.0 . . ?
C74 C69 C70 119.2(4) . . ?
C74 C69 P2 119.3(4) . . ?
C70 C69 P2 121.4(4) . . ?
C71 C70 C69 119.8(5) . . ?
C71 C70 H44 120.1 . . ?
C69 C70 H44 120.1 . . ?
C72 C71 C70 120.2(5) . . ?
C72 C71 H45 119.9 . . ?
C70 C71 H45 119.9 . . ?
C71 C72 C73 120.2(5) . . ?
C71 C72 H46 119.9 . . ?
C73 C72 H46 119.9 . . ?
C74 C73 C72 120.0(5) . . ?
C74 C73 H47 120.0 . . ?
C72 C73 H47 120.0 . . ?
C73 C74 C69 120.6(5) . . ?
C73 C74 H48 119.7 . . ?
C69 C74 H48 119.7 . . ?
C80 C75 C76 119.5(6) . . ?
C80 C75 P2 118.9(4) . . ?
C76 C75 P2 121.3(4) . . ?
C77 C76 C75 120.0(6) . . ?
C77 C76 H54 120.0 . . ?
C75 C76 H54 120.0 . . ?
C78 C77 C76 120.0(6) . . ?
C78 C77 H53 120.0 . . ?
C76 C77 H53 120.0 . . ?
C77 C78 C79 120.1(6) . . ?
C77 C78 H52 120.0 . . ?
C79 C78 H52 120.0 . . ?
C78 C79 C80 120.6(7) . . ?
C78 C79 H51 119.7 . . ?
C80 C79 H51 119.7 . . ?
C79 C80 C75 119.6(6) . . ?
C79 C80 H50 120.2 . . ?
C75 C80 H50 120.2 . . ?
Cl3S C2S Cl3S 124.0(7) . 2_666 ?
Cl3S C2S H2S1 106.3 . . ?
Cl3S C2S H2S1 106.3 2_666 . ?
Cl3S C2S H2S2 106.3 . . ?
Cl3S C2S H2S2 106.3 2_666 . ?
H2S1 C2S H2S2 106.4 . . ?
Cl1S C1S Cl2S 110.5(4) . . ?
Cl1S C1S Cl2A 102.8(6) . . ?
C2S Cl3S C2S 56.0(7) . 2_666 ?
C20 Cr1 C22 90.7(3) . . ?
C20 Cr1 C19 91.3(2) . . ?
C22 Cr1 C19 89.5(3) . . ?
C20 Cr1 C21 88.5(3) . . ?
C22 Cr1 C21 90.0(3) . . ?
C19 Cr1 C21 179.5(3) . . ?
C20 Cr1 C18 94.5(3) . . ?
C22 Cr1 C18 174.7(3) . . ?
C19 Cr1 C18 89.4(3) . . ?
C21 Cr1 C18 91.1(3) . . ?
C20 Cr1 C17 176.4(2) . . ?
C22 Cr1 C17 87.8(2) . . ?
C19 Cr1 C17 85.4(2) . . ?
C21 Cr1 C17 94.8(3) . . ?
C18 Cr1 C17 86.9(2) . . ?
C60 Cr2 C61 88.9(2) . . ?
C60 Cr2 C62 90.1(2) . . ?
C61 Cr2 C62 88.8(3) . . ?
C60 Cr2 C59 95.2(2) . . ?
C61 Cr2 C59 87.4(2) . . ?
C62 Cr2 C59 173.5(2) . . ?
C60 Cr2 C58 88.8(2) . . ?
C61 Cr2 C58 177.7(2) . . ?
C62 Cr2 C58 91.0(2) . . ?
C59 Cr2 C58 93.0(2) . . ?
C60 Cr2 C57 178.6(2) . . ?
C61 Cr2 C57 92.5(2) . . ?
C62 Cr2 C57 89.8(2) . . ?
C59 Cr2 C57 85.1(2) . . ?
C58 Cr2 C57 89.8(2) . . ?
C17 N1 C12 172.6(6) . . ?
C57 N2 C52 173.3(5) . . ?
C9 O2 C11 115.6(4) . . ?
C49 O11 C50 114.9(4) . . ?
C54 O13 C55 116.4(4) . . ?
C29 P1 C23 103.7(2) . . ?
C29 P1 C35 105.1(2) . . ?
C23 P1 C35 106.0(2) . . ?
C29 P1 Au1 117.43(17) . . ?
C23 P1 Au1 107.67(16) . . ?
C35 P1 Au1 115.69(17) . . ?
C75 P2 C63 105.4(3) . . ?
C75 P2 C69 104.2(2) . . ?
C63 P2 C69 105.0(2) . . ?
C75 P2 Au2 115.61(18) . . ?
C63 P2 Au2 107.85(17) . . ?
C69 P2 Au2 117.75(17) . . ?
C1 S1 Au1 108.07(18) . . ?
C41 S2 Au2 107.45(17) . . ?
C14 O4 C15 118.5(13) . . ?
C16 C15 O4 104.6(11) . . ?
C16 C15 H15A 110.8 . . ?
O4 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
O4 C15 H15B 110.8 . . ?
H15A C15 H15B 108.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15A O4A C14 115.0(14) . . ?
O4A C15A C16A 113.7(15) . . ?
O4A C15A H15C 108.8 . . ?
C16A C15A H15C 108.8 . . ?
O4A C15A H15D 108.8 . . ?
C16A C15A H15D 108.8 . . ?
H15C C15A H15D 107.7 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?

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
C7 C1 C2 C3 -10.1(9) . . . . ?
S1 C1 C2 C3 169.4(4) . . . . ?
C1 C2 C3 C4 2.6(10) . . . . ?
C2 C3 C4 C8 -176.0(5) . . . . ?
C2 C3 C4 C5 7.3(9) . . . . ?
C3 C4 C5 C6 -5.5(8) . . . . ?
C8 C4 C5 C6 177.3(5) . . . . ?
C3 C4 C5 C13 176.0(5) . . . . ?
C8 C4 C5 C13 -1.3(6) . . . . ?
C13 C5 C6 C7 175.1(5) . . . . ?
C4 C5 C6 C7 -3.2(9) . . . . ?
C5 C6 C7 C1 4.1(10) . . . . ?
C2 C1 C7 C6 5.0(9) . . . . ?
S1 C1 C7 C6 -174.5(5) . . . . ?
C3 C4 C8 C12 -175.7(5) . . . . ?
C5 C4 C8 C12 1.6(6) . . . . ?
C3 C4 C8 C9 7.2(9) . . . . ?
C5 C4 C8 C9 -175.5(5) . . . . ?
C12 C8 C9 O1 -177.1(6) . . . . ?
C4 C8 C9 O1 -0.6(9) . . . . ?
C12 C8 C9 O2 0.2(8) . . . . ?
C4 C8 C9 O2 176.7(5) . . . . ?
C4 C8 C12 N1 177.7(5) . . . . ?
C9 C8 C12 N1 -5.3(9) . . . . ?
C4 C8 C12 C13 -1.4(6) . . . . ?
C9 C8 C12 C13 175.7(5) . . . . ?
N1 C12 C13 C5 -178.5(5) . . . . ?
C8 C12 C13 C5 0.6(6) . . . . ?
N1 C12 C13 C14 1.4(8) . . . . ?
C8 C12 C13 C14 -179.6(5) . . . . ?
C6 C5 C13 C12 -178.1(5) . . . . ?
C4 C5 C13 C12 0.4(6) . . . . ?
C6 C5 C13 C14 2.1(9) . . . . ?
C4 C5 C13 C14 -179.4(5) . . . . ?
C12 C13 C14 O3 5.1(9) . . . . ?
C5 C13 C14 O3 -175.2(6) . . . . ?
C12 C13 C14 O4 175.8(9) . . . . ?
C5 C13 C14 O4 -4.4(11) . . . . ?
C12 C13 C14 O4A -165.2(10) . . . . ?
C5 C13 C14 O4A 14.6(11) . . . . ?
C28 C23 C24 C25 1.9(8) . . . . ?
P1 C23 C24 C25 -176.8(4) . . . . ?
C23 C24 C25 C26 -1.1(8) . . . . ?
C24 C25 C26 C27 -0.5(8) . . . . ?
C25 C26 C27 C28 1.3(8) . . . . ?
C26 C27 C28 C23 -0.5(8) . . . . ?
C24 C23 C28 C27 -1.1(8) . . . . ?
P1 C23 C28 C27 177.7(4) . . . . ?
C34 C29 C30 C31 -0.6(8) . . . . ?
P1 C29 C30 C31 174.3(4) . . . . ?
C29 C30 C31 C32 -0.4(8) . . . . ?
C30 C31 C32 C33 1.0(8) . . . . ?
C31 C32 C33 C34 -0.6(9) . . . . ?
C32 C33 C34 C29 -0.3(8) . . . . ?
C30 C29 C34 C33 0.9(8) . . . . ?
P1 C29 C34 C33 -174.1(4) . . . . ?
C40 C35 C36 C37 -1.3(7) . . . . ?
P1 C35 C36 C37 177.1(4) . . . . ?
C35 C36 C37 C38 -0.6(8) . . . . ?
C36 C37 C38 C39 0.9(8) . . . . ?
C37 C38 C39 C40 0.7(9) . . . . ?
C38 C39 C40 C35 -2.5(8) . . . . ?
C36 C35 C40 C39 2.8(8) . . . . ?
P1 C35 C40 C39 -175.6(4) . . . . ?
C47 C41 C42 C43 4.3(9) . . . . ?
S2 C41 C42 C43 -174.7(5) . . . . ?
C41 C42 C43 C44 3.5(10) . . . . ?
C42 C43 C44 C48 175.0(5) . . . . ?
C42 C43 C44 C45 -2.3(9) . . . . ?
C43 C44 C45 C46 -6.2(8) . . . . ?
C48 C44 C45 C46 176.0(5) . . . . ?
C43 C44 C45 C53 176.2(5) . . . . ?
C48 C44 C45 C53 -1.6(5) . . . . ?
C53 C45 C46 C47 -174.4(5) . . . . ?
C44 C45 C46 C47 8.4(9) . . . . ?
C45 C46 C47 C41 0.8(10) . . . . ?
C42 C41 C47 C46 -8.2(9) . . . . ?
S2 C41 C47 C46 170.6(5) . . . . ?
C43 C44 C48 C52 -176.2(5) . . . . ?
C45 C44 C48 C52 1.5(5) . . . . ?
C43 C44 C48 C49 4.0(9) . . . . ?
C45 C44 C48 C49 -178.3(5) . . . . ?
C52 C48 C49 O10 -0.7(8) . . . . ?
C44 C48 C49 O10 179.1(5) . . . . ?
C52 C48 C49 O11 -179.1(4) . . . . ?
C44 C48 C49 O11 0.7(8) . . . . ?
C44 C48 C52 N2 178.0(4) . . . . ?
C49 C48 C52 N2 -2.2(7) . . . . ?
C44 C48 C52 C53 -0.9(6) . . . . ?
C49 C48 C52 C53 178.9(4) . . . . ?
N2 C52 C53 C45 -179.0(4) . . . . ?
C48 C52 C53 C45 -0.1(6) . . . . ?
N2 C52 C53 C54 0.6(8) . . . . ?
C48 C52 C53 C54 179.5(5) . . . . ?
C46 C45 C53 C52 -176.7(5) . . . . ?
C44 C45 C53 C52 1.0(5) . . . . ?
C46 C45 C53 C54 3.7(8) . . . . ?
C44 C45 C53 C54 -178.6(5) . . . . ?
C52 C53 C54 O12 175.4(5) . . . . ?
C45 C53 C54 O12 -5.0(9) . . . . ?
C52 C53 C54 O13 -3.5(7) . . . . ?
C45 C53 C54 O13 176.1(5) . . . . ?
C68 C63 C64 C65 0.4(10) . . . . ?
P2 C63 C64 C65 -176.3(5) . . . . ?
C63 C64 C65 C66 0.3(11) . . . . ?
C64 C65 C66 C67 -2.2(11) . . . . ?
C65 C66 C67 C68 3.4(10) . . . . ?
C66 C67 C68 C63 -2.7(9) . . . . ?
C64 C63 C68 C67 0.8(9) . . . . ?
P2 C63 C68 C67 177.6(5) . . . . ?
C74 C69 C70 C71 -1.5(8) . . . . ?
P2 C69 C70 C71 174.8(4) . . . . ?
C69 C70 C71 C72 0.2(8) . . . . ?
C70 C71 C72 C73 0.8(8) . . . . ?
C71 C72 C73 C74 -0.5(9) . . . . ?
C72 C73 C74 C69 -0.8(9) . . . . ?
C70 C69 C74 C73 1.8(8) . . . . ?
P2 C69 C74 C73 -174.6(4) . . . . ?
C80 C75 C76 C77 -1.2(8) . . . . ?
P2 C75 C76 C77 172.2(4) . . . . ?
C75 C76 C77 C78 -1.4(8) . . . . ?
C76 C77 C78 C79 2.1(9) . . . . ?
C77 C78 C79 C80 -0.2(10) . . . . ?
C78 C79 C80 C75 -2.4(9) . . . . ?
C76 C75 C80 C79 3.0(8) . . . . ?
P2 C75 C80 C79 -170.4(4) . . . . ?
Cl3S C2S Cl3S C2S 0.001(1) 2_666 . . 2_666 ?
O1 C9 O2 C11 2.2(8) . . . . ?
C8 C9 O2 C11 -175.2(5) . . . . ?
C10 C11 O2 C9 176.5(5) . . . . ?
O10 C49 O11 C50 -1.0(7) . . . . ?
C48 C49 O11 C50 177.4(4) . . . . ?
C51A C50 O11 C49 166.6(14) . . . . ?
C51 C50 O11 C49 -164.0(15) . . . . ?
O12 C54 O13 C55 3.0(8) . . . . ?
C53 C54 O13 C55 -178.0(5) . . . . ?
C56 C55 O13 C54 81.3(7) . . . . ?
C30 C29 P1 C23 -100.6(4) . . . . ?
C34 C29 P1 C23 74.2(4) . . . . ?
C30 C29 P1 C35 10.5(5) . . . . ?
C34 C29 P1 C35 -174.6(4) . . . . ?
C30 C29 P1 Au1 140.8(4) . . . . ?
C34 C29 P1 Au1 -44.4(5) . . . . ?
C24 C23 P1 C29 14.8(5) . . . . ?
C28 C23 P1 C29 -164.0(4) . . . . ?
C24 C23 P1 C35 -95.7(5) . . . . ?
C28 C23 P1 C35 85.6(4) . . . . ?
C24 C23 P1 Au1 139.9(4) . . . . ?
C28 C23 P1 Au1 -38.8(4) . . . . ?
C36 C35 P1 C29 -95.6(4) . . . . ?
C40 C35 P1 C29 82.8(4) . . . . ?
C36 C35 P1 C23 13.9(5) . . . . ?
C40 C35 P1 C23 -167.7(4) . . . . ?
C36 C35 P1 Au1 133.1(4) . . . . ?
C40 C35 P1 Au1 -48.5(4) . . . . ?
C80 C75 P2 C63 -160.4(4) . . . . ?
C76 C75 P2 C63 26.2(5) . . . . ?
C80 C75 P2 C69 89.3(4) . . . . ?
C76 C75 P2 C69 -84.0(5) . . . . ?
C80 C75 P2 Au2 -41.5(5) . . . . ?
C76 C75 P2 Au2 145.2(4) . . . . ?
C64 C63 P2 C75 -115.9(5) . . . . ?
C68 C63 P2 C75 67.4(5) . . . . ?
C64 C63 P2 C69 -6.3(6) . . . . ?
C68 C63 P2 C69 177.0(5) . . . . ?
C64 C63 P2 Au2 120.1(5) . . . . ?
C68 C63 P2 Au2 -56.6(5) . . . . ?
C74 C69 P2 C75 -171.5(4) . . . . ?
C70 C69 P2 C75 12.2(5) . . . . ?
C74 C69 P2 C63 78.0(5) . . . . ?
C70 C69 P2 C63 -98.3(5) . . . . ?
C74 C69 P2 Au2 -41.9(5) . . . . ?
C70 C69 P2 Au2 141.8(4) . . . . ?
C2 C1 S1 Au1 10.9(5) . . . . ?
C7 C1 S1 Au1 -169.5(3) . . . . ?
C47 C41 S2 Au2 11.3(5) . . . . ?
C42 C41 S2 Au2 -169.7(3) . . . . ?
O3 C14 O4 C15 -6.3(17) . . . . ?
C13 C14 O4 C15 -177.6(10) . . . . ?
C14 O4 C15 C16 -178.0(16) . . . . ?
O3 C14 O4A C15A 12(2) . . . . ?
C13 C14 O4A C15A -177.4(13) . . . . ?
C14 O4A C15A C16A 89(3) . . . . ?

_refine_diff_density_max         1.792
_refine_diff_density_min         -2.344
_refine_diff_density_rms         0.197

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
_chemical_properties_physical    
'Moisture-sensitive, Hygroscopic, Heat-sensitive, Oxygen-sensitive, Light-sensitive'
