# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

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

data_z
_database_code_depnum_ccdc_archive 'CCDC 1456593'
_audit_update_record             
;
2016-02-27 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H20 Br2 N2 O2'
_chemical_formula_weight         516.23

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   13.4028(8)
_cell_length_b                   11.2931(6)
_cell_length_c                   14.0439(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.990(2)
_cell_angle_gamma                90.00
_cell_volume                     2124.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4580
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      21.93

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_absorpt_coefficient_mu    3.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3160
_exptl_absorpt_correction_T_max  0.4353
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Smart Apex II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24459
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3745
_reflns_number_gt                2520
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0473P)²+2.1565P] 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         3745
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.19253(5) 0.44333(5) 0.03024(4) 0.0934(2) Uani 1 1 d . . .
Br2 Br 0.28349(4) 0.77391(7) -0.29547(4) 0.1025(3) Uani 1 1 d . . .
O1 O 0.6316(2) 0.4672(3) 0.4646(2) 0.0707(8) Uani 1 1 d . . .
O2 O 0.5267(2) 0.3135(2) 0.4707(2) 0.0646(8) Uani 1 1 d . . .
N1 N 0.4978(2) 0.4475(3) 0.3581(2) 0.0493(8) Uani 1 1 d . . .
N2 N 0.1803(2) 0.6161(3) 0.3672(2) 0.0585(9) Uani 1 1 d . . .
C1 C 0.1288(3) 0.4763(3) 0.1439(3) 0.0622(11) Uani 1 1 d . . .
C2 C 0.0300(4) 0.4462(4) 0.1490(5) 0.0845(16) Uani 1 1 d . . .
H2A H -0.0014 0.4066 0.0982 0.101 Uiso 1 1 calc R . .
C3 C -0.0235(4) 0.4733(5) 0.2280(5) 0.0931(18) Uani 1 1 d . . .
H3A H -0.0905 0.4523 0.2289 0.112 Uiso 1 1 calc R . .
C4 C 0.0192(3) 0.5306(4) 0.3053(4) 0.0794(15) Uani 1 1 d . . .
H4A H -0.0172 0.5493 0.3584 0.095 Uiso 1 1 calc R . .
C5 C 0.1206(3) 0.5594(3) 0.3002(3) 0.0562(10) Uani 1 1 d . . .
C6 C 0.2732(3) 0.6277(3) 0.3310(3) 0.0534(10) Uani 1 1 d . . .
H6A H 0.3271 0.6637 0.3628 0.064 Uiso 1 1 calc R . .
C7 C 0.2764(3) 0.5799(3) 0.2424(3) 0.0458(9) Uani 1 1 d . . .
C8 C 0.1782(3) 0.5340(3) 0.2207(3) 0.0496(10) Uani 1 1 d . . .
C9 C 0.1501(4) 0.6571(5) 0.4599(4) 0.0843(15) Uani 1 1 d . . .
H9A H 0.2057 0.6942 0.4927 0.126 Uiso 1 1 calc R . .
H9B H 0.1278 0.5909 0.4964 0.126 Uiso 1 1 calc R . .
H9C H 0.0966 0.7131 0.4517 0.126 Uiso 1 1 calc R . .
C10 C 0.4209(3) 0.3610(4) 0.3395(3) 0.0656(12) Uani 1 1 d . . .
H10A H 0.4259 0.3269 0.2764 0.079 Uiso 1 1 calc R . .
H10B H 0.3550 0.3951 0.3455 0.079 Uiso 1 1 calc R . .
C11 C 0.4429(4) 0.2711(4) 0.4156(4) 0.0786(14) Uani 1 1 d . . .
H11A H 0.3857 0.2616 0.4555 0.094 Uiso 1 1 calc R . .
H11B H 0.4580 0.1951 0.3874 0.094 Uiso 1 1 calc R . .
C12 C 0.5592(3) 0.4152(4) 0.4335(3) 0.0549(10) Uani 1 1 d . . .
C13 C 0.5225(3) 0.5426(3) 0.3007(3) 0.0494(9) Uani 1 1 d . . .
H13A H 0.5840 0.5777 0.3152 0.059 Uiso 1 1 calc R . .
C14 C 0.4708(3) 0.5903(3) 0.2285(3) 0.0488(9) Uani 1 1 d . . .
C15 C 0.5011(3) 0.6865(4) 0.1617(3) 0.0633(11) Uani 1 1 d . . .
H15A H 0.5423 0.6591 0.1107 0.076 Uiso 1 1 calc R . .
H15B H 0.5308 0.7548 0.1935 0.076 Uiso 1 1 calc R . .
C16 C 0.3907(3) 0.7037(3) 0.1312(3) 0.0531(10) Uani 1 1 d . . .
H16A H 0.3630 0.7693 0.1677 0.064 Uiso 1 1 calc R . .
C17 C 0.3659(3) 0.5826(3) 0.1819(3) 0.0471(9) Uani 1 1 d . . .
H17A H 0.3626 0.5180 0.1352 0.057 Uiso 1 1 calc R . .
C18 C 0.3642(3) 0.7207(3) 0.0280(3) 0.0515(9) Uani 1 1 d . . .
C19 C 0.3896(4) 0.6377(4) -0.0399(3) 0.0774(14) Uani 1 1 d . . .
H19A H 0.4240 0.5698 -0.0206 0.093 Uiso 1 1 calc R . .
C20 C 0.3654(4) 0.6531(5) -0.1352(3) 0.0789(14) Uani 1 1 d . . .
H20A H 0.3826 0.5961 -0.1795 0.095 Uiso 1 1 calc R . .
C21 C 0.3157(3) 0.7535(5) -0.1638(3) 0.0635(11) Uani 1 1 d . . .
C22 C 0.2907(3) 0.8386(4) -0.0998(3) 0.0603(11) Uani 1 1 d . . .
H22A H 0.2579 0.9071 -0.1201 0.072 Uiso 1 1 calc R . .
C23 C 0.3151(3) 0.8214(4) -0.0040(3) 0.0520(10) Uani 1 1 d . . .
H23A H 0.2980 0.8791 0.0398 0.062 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.874(5) . ?
Br2 C21 1.899(4) . ?
O1 C12 1.203(5) . ?
O2 C12 1.342(5) . ?
O2 C11 1.424(5) . ?
N1 C12 1.367(5) . ?
N1 C13 1.390(5) . ?
N1 C10 1.438(5) . ?
N2 C6 1.367(5) . ?
N2 C5 1.373(5) . ?
N2 C9 1.452(5) . ?
C1 C2 1.371(7) . ?
C1 C8 1.406(5) . ?
C2 C3 1.375(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.372(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.401(6) . ?
C4 H4A 0.9300 . ?
C5 C8 1.409(6) . ?
C6 C7 1.358(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.438(5) . ?
C7 C17 1.495(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.497(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.322(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.501(5) . ?
C14 C17 1.533(5) . ?
C15 C16 1.538(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C18 1.492(5) . ?
C16 C17 1.583(5) . ?
C16 H16A 0.9800 . ?
C17 H17A 0.9800 . ?
C18 C23 1.382(5) . ?
C18 C19 1.389(6) . ?
C19 C20 1.377(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.367(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.366(6) . ?
C22 C23 1.387(5) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 O2 C11 109.7(3) . . ?
C12 N1 C13 120.4(3) . . ?
C12 N1 C10 111.6(3) . . ?
C13 N1 C10 127.1(3) . . ?
C6 N2 C5 107.8(3) . . ?
C6 N2 C9 126.1(4) . . ?
C5 N2 C9 126.1(4) . . ?
C2 C1 C8 120.3(5) . . ?
C2 C1 Br1 117.7(4) . . ?
C8 C1 Br1 121.9(3) . . ?
C1 C2 C3 121.2(5) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
C4 C3 C2 121.9(5) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
C3 C4 C5 116.6(5) . . ?
C3 C4 H4A 121.7 . . ?
C5 C4 H4A 121.7 . . ?
N2 C5 C4 128.0(4) . . ?
N2 C5 C8 108.4(3) . . ?
C4 C5 C8 123.5(4) . . ?
C7 C6 N2 111.2(4) . . ?
C7 C6 H6A 124.4 . . ?
N2 C6 H6A 124.4 . . ?
C6 C7 C8 106.3(3) . . ?
C6 C7 C17 124.4(3) . . ?
C8 C7 C17 129.3(3) . . ?
C1 C8 C5 116.5(4) . . ?
C1 C8 C7 137.2(4) . . ?
C5 C8 C7 106.3(3) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 102.0(3) . . ?
N1 C10 H10A 111.4 . . ?
C11 C10 H10A 111.4 . . ?
N1 C10 H10B 111.4 . . ?
C11 C10 H10B 111.4 . . ?
H10A C10 H10B 109.2 . . ?
O2 C11 C10 107.0(3) . . ?
O2 C11 H11A 110.3 . . ?
C10 C11 H11A 110.3 . . ?
O2 C11 H11B 110.3 . . ?
C10 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
O1 C12 O2 123.1(4) . . ?
O1 C12 N1 127.4(4) . . ?
O2 C12 N1 109.5(4) . . ?
C14 C13 N1 129.1(4) . . ?
C14 C13 H13A 115.5 . . ?
N1 C13 H13A 115.5 . . ?
C13 C14 C15 129.0(4) . . ?
C13 C14 C17 138.8(4) . . ?
C15 C14 C17 92.2(3) . . ?
C14 C15 C16 89.3(3) . . ?
C14 C15 H15A 113.8 . . ?
C16 C15 H15A 113.8 . . ?
C14 C15 H15B 113.8 . . ?
C16 C15 H15B 113.8 . . ?
H15A C15 H15B 111.0 . . ?
C18 C16 C15 118.7(3) . . ?
C18 C16 C17 120.1(3) . . ?
C15 C16 C17 88.9(3) . . ?
C18 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C7 C17 C14 120.1(3) . . ?
C7 C17 C16 117.3(3) . . ?
C14 C17 C16 86.5(3) . . ?
C7 C17 H17A 110.3 . . ?
C14 C17 H17A 110.3 . . ?
C16 C17 H17A 110.3 . . ?
C23 C18 C19 117.2(4) . . ?
C23 C18 C16 121.1(3) . . ?
C19 C18 C16 121.7(4) . . ?
C20 C19 C18 121.8(4) . . ?
C20 C19 H19A 119.1 . . ?
C18 C19 H19A 119.1 . . ?
C21 C20 C19 119.0(4) . . ?
C21 C20 H20A 120.5 . . ?
C19 C20 H20A 120.5 . . ?
C22 C21 C20 121.3(4) . . ?
C22 C21 Br2 120.2(4) . . ?
C20 C21 Br2 118.6(3) . . ?
C21 C22 C23 119.0(4) . . ?
C21 C22 H22A 120.5 . . ?
C23 C22 H22A 120.5 . . ?
C18 C23 C22 121.6(4) . . ?
C18 C23 H23A 119.2 . . ?
C22 C23 H23A 119.2 . . ?

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
C8 C1 C2 C3 1.3(7) . . . . ?
Br1 C1 C2 C3 -176.4(4) . . . . ?
C1 C2 C3 C4 -0.6(8) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C6 N2 C5 C4 -178.6(4) . . . . ?
C9 N2 C5 C4 1.1(7) . . . . ?
C6 N2 C5 C8 0.6(4) . . . . ?
C9 N2 C5 C8 -179.7(4) . . . . ?
C3 C4 C5 N2 180.0(4) . . . . ?
C3 C4 C5 C8 0.9(6) . . . . ?
C5 N2 C6 C7 -0.3(4) . . . . ?
C9 N2 C6 C7 180.0(4) . . . . ?
N2 C6 C7 C8 -0.2(4) . . . . ?
N2 C6 C7 C17 177.4(3) . . . . ?
C2 C1 C8 C5 -0.9(5) . . . . ?
Br1 C1 C8 C5 176.7(3) . . . . ?
C2 C1 C8 C7 -179.2(4) . . . . ?
Br1 C1 C8 C7 -1.6(6) . . . . ?
N2 C5 C8 C1 -179.5(3) . . . . ?
C4 C5 C8 C1 -0.2(6) . . . . ?
N2 C5 C8 C7 -0.7(4) . . . . ?
C4 C5 C8 C7 178.6(4) . . . . ?
C6 C7 C8 C1 178.9(4) . . . . ?
C17 C7 C8 C1 1.5(7) . . . . ?
C6 C7 C8 C5 0.5(4) . . . . ?
C17 C7 C8 C5 -176.9(3) . . . . ?
C12 N1 C10 C11 0.8(5) . . . . ?
C13 N1 C10 C11 169.9(4) . . . . ?
C12 O2 C11 C10 -2.7(5) . . . . ?
N1 C10 C11 O2 1.1(5) . . . . ?
C11 O2 C12 O1 -177.2(4) . . . . ?
C11 O2 C12 N1 3.2(5) . . . . ?
C13 N1 C12 O1 7.9(6) . . . . ?
C10 N1 C12 O1 177.8(4) . . . . ?
C13 N1 C12 O2 -172.5(3) . . . . ?
C10 N1 C12 O2 -2.6(5) . . . . ?
C12 N1 C13 C14 -176.3(4) . . . . ?
C10 N1 C13 C14 15.5(7) . . . . ?
N1 C13 C14 C15 -174.5(4) . . . . ?
N1 C13 C14 C17 9.7(8) . . . . ?
C13 C14 C15 C16 -163.5(4) . . . . ?
C17 C14 C15 C16 13.8(3) . . . . ?
C14 C15 C16 C18 -137.4(4) . . . . ?
C14 C15 C16 C17 -13.3(3) . . . . ?
C6 C7 C17 C14 26.6(5) . . . . ?
C8 C7 C17 C14 -156.4(3) . . . . ?
C6 C7 C17 C16 -76.0(5) . . . . ?
C8 C7 C17 C16 100.9(4) . . . . ?
C13 C14 C17 C7 43.7(7) . . . . ?
C15 C14 C17 C7 -133.1(4) . . . . ?
C13 C14 C17 C16 163.4(5) . . . . ?
C15 C14 C17 C16 -13.4(3) . . . . ?
C18 C16 C17 C7 -101.8(4) . . . . ?
C15 C16 C17 C7 135.3(3) . . . . ?
C18 C16 C17 C14 136.0(4) . . . . ?
C15 C16 C17 C14 13.1(3) . . . . ?
C15 C16 C18 C23 -121.2(4) . . . . ?
C17 C16 C18 C23 131.9(4) . . . . ?
C15 C16 C18 C19 57.3(6) . . . . ?
C17 C16 C18 C19 -49.7(6) . . . . ?
C23 C18 C19 C20 -1.4(7) . . . . ?
C16 C18 C19 C20 -179.9(4) . . . . ?
C18 C19 C20 C21 0.6(8) . . . . ?
C19 C20 C21 C22 0.6(7) . . . . ?
C19 C20 C21 Br2 179.6(4) . . . . ?
C20 C21 C22 C23 -1.1(7) . . . . ?
Br2 C21 C22 C23 180.0(3) . . . . ?
C19 C18 C23 C22 1.0(6) . . . . ?
C16 C18 C23 C22 179.5(4) . . . . ?
C21 C22 C23 C18 0.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1456594'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H56 Au Cl N O P S'
_chemical_formula_weight         814.26

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   12.5457(6)
_cell_length_b                   22.3820(10)
_cell_length_c                   12.6621(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.0520(10)
_cell_angle_gamma                90.00
_cell_volume                     3553.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    4.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2565
_exptl_absorpt_correction_T_max  0.6018
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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 Smart Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41304
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.01
_reflns_number_total             11770
_reflns_number_gt                10934
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0324P)²+2.6966P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11770
_refine_ls_number_parameters     757
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au -0.544979(19) 0.132762(10) 0.397933(19) 0.02512(8) Uani 1 1 d . . .
P2 P -0.37907(12) 0.13861(8) 0.47290(11) 0.0172(3) Uani 1 1 d . . .
S2 S -0.44848(15) 0.26507(9) 0.14937(15) 0.0289(4) Uani 1 1 d . . .
Cl2 Cl -0.71680(16) 0.12562(12) 0.3332(2) 0.0632(7) Uani 1 1 d . . .
O2 O -0.5283(5) 0.2617(3) 0.0614(5) 0.0555(17) Uani 1 1 d . . .
N2 N -0.3592(5) 0.2118(3) 0.1433(4) 0.0286(13) Uani 1 1 d . . .
H2C H -0.3038 0.2159 0.1032 0.034 Uiso 1 1 calc R . .
C37 C -0.3638(5) 0.0699(3) 0.5602(5) 0.0187(14) Uani 1 1 d . . .
C38 C -0.2728(5) 0.0714(3) 0.6448(5) 0.0246(15) Uani 1 1 d . . .
H38A H -0.2843 0.1047 0.6946 0.030 Uiso 1 1 calc R . .
H38B H -0.2039 0.0780 0.6109 0.030 Uiso 1 1 calc R . .
C39 C -0.2700(6) 0.0103(3) 0.7063(6) 0.0308(18) Uani 1 1 d . . .
H39A H -0.2094 0.0108 0.7597 0.037 Uiso 1 1 calc R . .
C40 C -0.3721(5) 0.0023(3) 0.7613(5) 0.0272(15) Uani 1 1 d . . .
H40A H -0.3816 0.0353 0.8123 0.033 Uiso 1 1 calc R . .
H40B H -0.3706 -0.0359 0.8009 0.033 Uiso 1 1 calc R . .
C41 C -0.4651(5) 0.0020(3) 0.6787(5) 0.0224(15) Uani 1 1 d . . .
H41A H -0.5336 -0.0035 0.7156 0.027 Uiso 1 1 calc R . .
C42 C -0.4506(5) -0.0495(3) 0.6035(5) 0.0263(16) Uani 1 1 d . . .
H42A H -0.5115 -0.0511 0.5517 0.032 Uiso 1 1 calc R . .
H42B H -0.4484 -0.0876 0.6433 0.032 Uiso 1 1 calc R . .
C43 C -0.3462(6) -0.0414(3) 0.5452(6) 0.0284(16) Uani 1 1 d . . .
H43A H -0.3365 -0.0753 0.4951 0.034 Uiso 1 1 calc R . .
C44 C -0.3491(5) 0.0179(3) 0.4842(5) 0.0219(14) Uani 1 1 d . . .
H44A H -0.2817 0.0230 0.4469 0.026 Uiso 1 1 calc R . .
H44B H -0.4086 0.0172 0.4307 0.026 Uiso 1 1 calc R . .
C45 C -0.2527(6) -0.0396(3) 0.6270(6) 0.0340(19) Uani 1 1 d . . .
H45A H -0.2473 -0.0784 0.6644 0.041 Uiso 1 1 calc R . .
H45B H -0.1851 -0.0328 0.5908 0.041 Uiso 1 1 calc R . .
C46 C -0.4697(6) 0.0605(3) 0.6175(5) 0.0227(15) Uani 1 1 d . . .
H46A H -0.4812 0.0941 0.6666 0.027 Uiso 1 1 calc R . .
H46B H -0.5302 0.0595 0.5651 0.027 Uiso 1 1 calc R . .
C47 C -0.3678(5) 0.2115(3) 0.5425(5) 0.0203(14) Uani 1 1 d . . .
C48 C -0.3818(6) 0.2596(3) 0.4553(5) 0.0221(15) Uani 1 1 d . . .
H48A H -0.3225 0.2566 0.4061 0.027 Uiso 1 1 calc R . .
H48B H -0.4494 0.2525 0.4145 0.027 Uiso 1 1 calc R . .
C49 C -0.3834(5) 0.3214(3) 0.5026(5) 0.0207(14) Uani 1 1 d . . .
H49A H -0.3918 0.3513 0.4442 0.025 Uiso 1 1 calc R . .
C50 C -0.2777(5) 0.3340(3) 0.5655(6) 0.0298(16) Uani 1 1 d . . .
H50A H -0.2169 0.3315 0.5180 0.036 Uiso 1 1 calc R . .
H50B H -0.2791 0.3746 0.5962 0.036 Uiso 1 1 calc R . .
C51 C -0.2651(6) 0.2874(3) 0.6536(6) 0.0308(17) Uani 1 1 d . . .
H51A H -0.1968 0.2946 0.6948 0.037 Uiso 1 1 calc R . .
C52 C -0.3577(6) 0.2932(3) 0.7256(5) 0.0363(18) Uani 1 1 d . . .
H52A H -0.3582 0.3338 0.7566 0.044 Uiso 1 1 calc R . .
H52B H -0.3497 0.2640 0.7841 0.044 Uiso 1 1 calc R . .
C53 C -0.4627(6) 0.2820(3) 0.6643(5) 0.0279(16) Uani 1 1 d . . .
H53A H -0.5229 0.2861 0.7134 0.034 Uiso 1 1 calc R . .
C54 C -0.4620(5) 0.2182(3) 0.6196(5) 0.0217(14) Uani 1 1 d . . .
H54A H -0.5306 0.2100 0.5813 0.026 Uiso 1 1 calc R . .
H54B H -0.4535 0.1891 0.6781 0.026 Uiso 1 1 calc R . .
C55 C -0.2637(5) 0.2244(3) 0.6045(5) 0.0260(15) Uani 1 1 d . . .
H55A H -0.2031 0.2211 0.5568 0.031 Uiso 1 1 calc R . .
H55B H -0.2533 0.1943 0.6613 0.031 Uiso 1 1 calc R . .
C56 C -0.4766(6) 0.3279(3) 0.5759(6) 0.0290(16) Uani 1 1 d . . .
H56A H -0.4776 0.3688 0.6059 0.035 Uiso 1 1 calc R . .
H56B H -0.5448 0.3211 0.5362 0.035 Uiso 1 1 calc R . .
C57 C -0.2646(5) 0.1382(3) 0.3841(5) 0.0215(13) Uani 1 1 d . . .
C58 C -0.2717(5) 0.1462(3) 0.2729(5) 0.0227(14) Uani 1 1 d . . .
C59 C -0.1776(5) 0.1442(3) 0.2182(5) 0.0290(16) Uani 1 1 d . . .
H59A H -0.1818 0.1478 0.1434 0.035 Uiso 1 1 calc R . .
C60 C -0.0780(5) 0.1371(4) 0.2676(5) 0.0337(16) Uani 1 1 d . . .
H60A H -0.0153 0.1366 0.2278 0.040 Uiso 1 1 calc R . .
C61 C -0.0722(5) 0.1309(3) 0.3772(5) 0.0309(16) Uani 1 1 d . . .
H61A H -0.0050 0.1260 0.4133 0.037 Uiso 1 1 calc R . .
C62 C -0.1635(5) 0.1319(4) 0.4319(5) 0.0245(14) Uani 1 1 d . . .
H62A H -0.1580 0.1281 0.5066 0.029 Uiso 1 1 calc R . .
C63 C -0.3993(6) 0.1043(3) 0.1337(5) 0.0304(17) Uani 1 1 d . . .
H63A H -0.3415 0.0995 0.0830 0.036 Uiso 1 1 calc R . .
H63B H -0.4660 0.1132 0.0926 0.036 Uiso 1 1 calc R . .
C64 C -0.3727(6) 0.1564(3) 0.2063(5) 0.0277(16) Uani 1 1 d . . .
H64A H -0.4332 0.1624 0.2545 0.033 Uiso 1 1 calc R . .
C65 C -0.4129(7) 0.0459(3) 0.1929(5) 0.0356(18) Uani 1 1 d . . .
H65A H -0.4769 0.0490 0.2362 0.043 Uiso 1 1 calc R . .
H65B H -0.3504 0.0400 0.2417 0.043 Uiso 1 1 calc R . .
C66 C -0.4249(8) -0.0104(4) 0.1192(6) 0.041(3) Uani 1 1 d . . .
H66A H -0.4833 -0.0028 0.0650 0.049 Uiso 1 1 calc R . .
C67 C -0.3244(10) -0.0239(5) 0.0640(8) 0.081(4) Uani 1 1 d . . .
H67A H -0.3355 -0.0588 0.0182 0.121 Uiso 1 1 calc R . .
H67B H -0.2670 -0.0323 0.1164 0.121 Uiso 1 1 calc R . .
H67C H -0.3048 0.0105 0.0211 0.121 Uiso 1 1 calc R . .
C68 C -0.4568(9) -0.0643(4) 0.1878(7) 0.067(3) Uani 1 1 d . . .
H68A H -0.4640 -0.1000 0.1434 0.100 Uiso 1 1 calc R . .
H68B H -0.5249 -0.0559 0.2203 0.100 Uiso 1 1 calc R . .
H68C H -0.4016 -0.0711 0.2433 0.100 Uiso 1 1 calc R . .
C69 C -0.3640(7) 0.3293(4) 0.1179(6) 0.0348(18) Uani 1 1 d . . .
C70 C -0.4412(8) 0.3824(5) 0.1183(9) 0.060(3) Uani 1 1 d . . .
H70A H -0.4026 0.4192 0.1026 0.090 Uiso 1 1 calc R . .
H70B H -0.4721 0.3858 0.1881 0.090 Uiso 1 1 calc R . .
H70C H -0.4984 0.3762 0.0647 0.090 Uiso 1 1 calc R . .
C71 C -0.3177(9) 0.3201(4) 0.0077(7) 0.063(3) Uani 1 1 d . . .
H71A H -0.2725 0.3543 -0.0092 0.095 Uiso 1 1 calc R . .
H71B H -0.3762 0.3169 -0.0454 0.095 Uiso 1 1 calc R . .
H71C H -0.2751 0.2834 0.0077 0.095 Uiso 1 1 calc R . .
C72 C -0.2776(7) 0.3351(5) 0.2033(7) 0.055(2) Uani 1 1 d . . .
H72A H -0.2320 0.3693 0.1878 0.083 Uiso 1 1 calc R . .
H72B H -0.2344 0.2986 0.2059 0.083 Uiso 1 1 calc R . .
H72C H -0.3101 0.3412 0.2717 0.083 Uiso 1 1 calc R . .
Au1 Au -0.060545(19) 0.186179(10) -0.106792(18) 0.02179(7) Uani 1 1 d . . .
S1 S 0.09712(15) 0.05374(8) -0.34646(14) 0.0261(4) Uani 1 1 d . . .
P1 P 0.10897(13) 0.22083(7) -0.10991(12) 0.0190(3) Uani 1 1 d . . .
O1 O -0.0143(4) 0.0669(3) -0.3776(4) 0.0422(14) Uani 1 1 d . . .
Cl1 Cl -0.23433(14) 0.15649(8) -0.09413(13) 0.0313(4) Uani 1 1 d . . .
N1 N 0.1032(5) 0.0252(2) -0.2238(4) 0.0285(13) Uani 1 1 d . . .
H1A H 0.1080 -0.0133 -0.2102 0.034 Uiso 1 1 calc R . .
C1 C 0.1254(5) 0.2618(3) -0.2377(5) 0.0200(13) Uani 1 1 d . . .
C2 C 0.1112(6) 0.2142(3) -0.3239(5) 0.0303(17) Uani 1 1 d . . .
H2A H 0.0418 0.1938 -0.3166 0.036 Uiso 1 1 calc R . .
H2B H 0.1684 0.1840 -0.3157 0.036 Uiso 1 1 calc R . .
C3 C 0.1153(6) 0.2437(4) -0.4355(5) 0.0326(17) Uani 1 1 d . . .
H3A H 0.1059 0.2123 -0.4913 0.039 Uiso 1 1 calc R . .
C4 C 0.2227(6) 0.2746(4) -0.4467(5) 0.0344(17) Uani 1 1 d . . .
H4A H 0.2810 0.2449 -0.4404 0.041 Uiso 1 1 calc R . .
H4B H 0.2255 0.2937 -0.5170 0.041 Uiso 1 1 calc R . .
C5 C 0.2370(6) 0.3217(4) -0.3604(6) 0.0356(18) Uani 1 1 d . . .
H5A H 0.3074 0.3419 -0.3681 0.043 Uiso 1 1 calc R . .
C6 C 0.1486(7) 0.3682(4) -0.3715(6) 0.041(2) Uani 1 1 d . . .
H6A H 0.1508 0.3875 -0.4417 0.050 Uiso 1 1 calc R . .
H6B H 0.1593 0.3994 -0.3167 0.050 Uiso 1 1 calc R . .
C7 C 0.0401(6) 0.3378(4) -0.3591(6) 0.0313(19) Uani 1 1 d . . .
H7A H -0.0183 0.3680 -0.3670 0.038 Uiso 1 1 calc R . .
C8 C 0.0380(6) 0.3093(3) -0.2507(5) 0.0302(16) Uani 1 1 d . . .
H8A H -0.0325 0.2906 -0.2410 0.036 Uiso 1 1 calc R . .
H8B H 0.0487 0.3404 -0.1957 0.036 Uiso 1 1 calc R . .
C9 C 0.2356(5) 0.2916(3) -0.2521(5) 0.0288(16) Uani 1 1 d . . .
H9A H 0.2491 0.3217 -0.1959 0.035 Uiso 1 1 calc R . .
H9B H 0.2925 0.2610 -0.2464 0.035 Uiso 1 1 calc R . .
C10 C 0.0265(6) 0.2891(4) -0.4470(5) 0.0359(18) Uani 1 1 d . . .
H10A H -0.0432 0.2690 -0.4410 0.043 Uiso 1 1 calc R . .
H10B H 0.0282 0.3081 -0.5174 0.043 Uiso 1 1 calc R . .
C11 C 0.1251(5) 0.2684(3) 0.0129(5) 0.0171(13) Uani 1 1 d . . .
C12 C 0.2170(6) 0.3130(3) 0.0200(5) 0.0318(17) Uani 1 1 d . . .
H12A H 0.2085 0.3426 -0.0377 0.038 Uiso 1 1 calc R . .
H12B H 0.2852 0.2917 0.0111 0.038 Uiso 1 1 calc R . .
C13 C 0.2200(6) 0.3456(4) 0.1278(6) 0.0348(19) Uani 1 1 d . . .
H13A H 0.2818 0.3738 0.1320 0.042 Uiso 1 1 calc R . .
C14 C 0.1148(6) 0.3803(3) 0.1366(6) 0.0361(19) Uani 1 1 d . . .
H14A H 0.1152 0.4026 0.2042 0.043 Uiso 1 1 calc R . .
H14B H 0.1071 0.4095 0.0781 0.043 Uiso 1 1 calc R . .
C15 C 0.0225(6) 0.3369(3) 0.1316(6) 0.0331(17) Uani 1 1 d . . .
H15A H -0.0455 0.3596 0.1377 0.040 Uiso 1 1 calc R . .
C16 C 0.0330(6) 0.2936(4) 0.2214(6) 0.0377(18) Uani 1 1 d . . .
H16A H -0.0292 0.2663 0.2198 0.045 Uiso 1 1 calc R . .
H16B H 0.0343 0.3155 0.2893 0.045 Uiso 1 1 calc R . .
C17 C 0.1356(7) 0.2574(3) 0.2129(5) 0.0392(19) Uani 1 1 d . . .
H17A H 0.1419 0.2281 0.2725 0.047 Uiso 1 1 calc R . .
C18 C 0.1353(6) 0.2236(3) 0.1057(5) 0.0297(16) Uani 1 1 d . . .
H18A H 0.2023 0.2006 0.1005 0.036 Uiso 1 1 calc R . .
H18B H 0.0749 0.1952 0.1016 0.036 Uiso 1 1 calc R . .
C19 C 0.2306(7) 0.2993(4) 0.2170(6) 0.038(2) Uani 1 1 d . . .
H19A H 0.2971 0.2760 0.2096 0.046 Uiso 1 1 calc R . .
H19B H 0.2348 0.3199 0.2862 0.046 Uiso 1 1 calc R . .
C20 C 0.0201(5) 0.3036(3) 0.0253(5) 0.0297(16) Uani 1 1 d . . .
H20A H 0.0108 0.3326 -0.0333 0.036 Uiso 1 1 calc R . .
H20B H -0.0411 0.2756 0.0219 0.036 Uiso 1 1 calc R . .
C21 C 0.2177(5) 0.1646(3) -0.1091(5) 0.0227(16) Uani 1 1 d . . .
C22 C 0.2044(6) 0.1034(3) -0.1278(5) 0.0246(15) Uani 1 1 d . . .
C23 C 0.2982(6) 0.0687(3) -0.1336(5) 0.0320(17) Uani 1 1 d . . .
H23A H 0.2916 0.0274 -0.1502 0.038 Uiso 1 1 calc R . .
C24 C 0.3969(6) 0.0918(4) -0.1165(5) 0.0378(19) Uani 1 1 d . . .
H24A H 0.4574 0.0663 -0.1183 0.045 Uiso 1 1 calc R . .
C25 C 0.4109(6) 0.1521(4) -0.0964(5) 0.0339(18) Uani 1 1 d . . .
H25A H 0.4800 0.1688 -0.0856 0.041 Uiso 1 1 calc R . .
C26 C 0.3195(5) 0.1872(4) -0.0927(5) 0.0284(15) Uani 1 1 d . . .
H26A H 0.3275 0.2287 -0.0782 0.034 Uiso 1 1 calc R . .
C27 C 0.0998(6) 0.0717(3) -0.1412(5) 0.0353(17) Uani 1 1 d . . .
H27A H 0.0458 0.1020 -0.1657 0.042 Uiso 1 1 calc R . .
C28 C 0.0615(8) 0.0456(6) -0.0394(7) 0.082(4) Uani 1 1 d DU . .
H28A H 0.0524 0.0793 0.0100 0.099 Uiso 1 1 calc R . .
H28B H -0.0104 0.0288 -0.0550 0.099 Uiso 1 1 calc R . .
C29 C 0.1231(12) -0.0005(7) 0.0181(10) 0.110(5) Uani 1 1 d DU . .
H29A H 0.2001 0.0076 0.0111 0.132 Uiso 1 1 calc R . .
H29B H 0.1073 -0.0399 -0.0145 0.132 Uiso 1 1 calc R . .
C30 C 0.0979(12) -0.0031(8) 0.1379(10) 0.116(6) Uani 1 1 d DU . .
H30A H 0.1188 0.0352 0.1735 0.139 Uiso 1 1 calc R . .
C31 C -0.0113(10) -0.0179(6) 0.1596(9) 0.087(4) Uani 1 1 d . . .
H31A H -0.0188 -0.0219 0.2360 0.131 Uiso 1 1 calc R . .
H31B H -0.0307 -0.0557 0.1249 0.131 Uiso 1 1 calc R . .
H31C H -0.0586 0.0139 0.1326 0.131 Uiso 1 1 calc R . .
C32 C 0.1741(13) -0.0525(8) 0.1716(10) 0.139(7) Uani 1 1 d . . .
H32A H 0.1683 -0.0600 0.2475 0.209 Uiso 1 1 calc R . .
H32B H 0.2472 -0.0405 0.1571 0.209 Uiso 1 1 calc R . .
H32C H 0.1560 -0.0890 0.1322 0.209 Uiso 1 1 calc R . .
C33 C 0.1351(5) -0.0141(3) -0.4174(6) 0.0258(16) Uani 1 1 d . . .
C34 C 0.2517(6) -0.0226(4) -0.3963(7) 0.0405(19) Uani 1 1 d . . .
H34B H 0.2755 -0.0586 -0.4326 0.061 Uiso 1 1 calc R . .
H34C H 0.2660 -0.0269 -0.3200 0.061 Uiso 1 1 calc R . .
H34D H 0.2904 0.0122 -0.4222 0.061 Uiso 1 1 calc R . .
C35 C 0.1116(7) 0.0007(4) -0.5342(6) 0.048(2) Uani 1 1 d . . .
H35B H 0.1294 -0.0338 -0.5778 0.072 Uiso 1 1 calc R . .
H35C H 0.1547 0.0351 -0.5544 0.072 Uiso 1 1 calc R . .
H35D H 0.0358 0.0103 -0.5450 0.072 Uiso 1 1 calc R . .
C36 C 0.0702(6) -0.0680(4) -0.3870(6) 0.033(2) Uani 1 1 d . . .
H36B H 0.0932 -0.1029 -0.4270 0.050 Uiso 1 1 calc R . .
H36C H -0.0056 -0.0603 -0.4031 0.050 Uiso 1 1 calc R . .
H36D H 0.0809 -0.0757 -0.3112 0.050 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au2 P2 2.2603(14) . ?
Au2 Cl2 2.2842(18) . ?
P2 C57 1.856(6) . ?
P2 C47 1.857(7) . ?
P2 C37 1.899(6) . ?
S2 O2 1.474(5) . ?
S2 N2 1.640(6) . ?
S2 C69 1.838(8) . ?
N2 C64 1.487(8) . ?
N2 H2C 0.8800 . ?
C37 C44 1.526(9) . ?
C37 C38 1.538(8) . ?
C37 C46 1.551(9) . ?
C38 C39 1.574(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.491(10) . ?
C39 C45 1.523(11) . ?
C39 H39A 1.0000 . ?
C40 C41 1.539(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.511(10) . ?
C41 C46 1.520(9) . ?
C41 H41A 1.0000 . ?
C42 C43 1.537(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.534(9) . ?
C43 C45 1.538(10) . ?
C43 H43A 1.0000 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C55 1.527(9) . ?
C47 C48 1.549(8) . ?
C47 C54 1.568(8) . ?
C48 C49 1.507(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C56 1.526(9) . ?
C49 C50 1.548(9) . ?
C49 H49A 1.0000 . ?
C50 C51 1.531(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.508(11) . ?
C51 C55 1.542(9) . ?
C51 H51A 1.0000 . ?
C52 C53 1.525(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C56 1.524(10) . ?
C53 C54 1.536(9) . ?
C53 H53A 1.0000 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C62 1.392(8) . ?
C57 C58 1.419(8) . ?
C58 C59 1.390(9) . ?
C58 C64 1.515(9) . ?
C59 C60 1.386(9) . ?
C59 H59A 0.9500 . ?
C60 C61 1.394(9) . ?
C60 H60A 0.9500 . ?
C61 C62 1.360(9) . ?
C61 H61A 0.9500 . ?
C62 H62A 0.9500 . ?
C63 C64 1.516(9) . ?
C63 C65 1.519(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 1.0000 . ?
C65 C66 1.573(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.495(14) . ?
C66 C68 1.546(12) . ?
C66 H66A 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C72 1.510(11) . ?
C69 C70 1.534(13) . ?
C69 C71 1.544(11) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
Au1 P1 2.2654(16) . ?
Au1 Cl1 2.2903(17) . ?
S1 O1 1.469(5) . ?
S1 N1 1.678(5) . ?
S1 C33 1.836(8) . ?
P1 C21 1.856(7) . ?
P1 C1 1.879(6) . ?
P1 C11 1.889(6) . ?
N1 C27 1.478(8) . ?
N1 H1A 0.8800 . ?
C1 C2 1.530(9) . ?
C1 C8 1.531(9) . ?
C1 C9 1.550(9) . ?
C2 C3 1.562(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C10 1.511(10) . ?
C3 C4 1.525(10) . ?
C3 H3A 1.0000 . ?
C4 C5 1.523(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.523(11) . ?
C5 C9 1.529(9) . ?
C5 H5A 1.0000 . ?
C6 C7 1.535(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.515(10) . ?
C7 C10 1.562(12) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.524(9) . ?
C11 C18 1.547(9) . ?
C11 C20 1.547(9) . ?
C12 C13 1.547(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C19 1.536(11) . ?
C13 C14 1.540(11) . ?
C13 H13A 1.0000 . ?
C14 C15 1.511(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.496(11) . ?
C15 C20 1.538(9) . ?
C15 H15A 1.0000 . ?
C16 C17 1.528(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C19 1.516(11) . ?
C17 C18 1.554(9) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.383(9) . ?
C21 C22 1.399(9) . ?
C22 C23 1.414(9) . ?
C22 C27 1.496(10) . ?
C23 C24 1.353(10) . ?
C23 H23A 0.9500 . ?
C24 C25 1.383(11) . ?
C24 H24A 0.9500 . ?
C25 C26 1.392(10) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.508(11) . ?
C27 H27A 1.0000 . ?
C28 C29 1.466(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.562(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.445(17) . ?
C30 C32 1.513(19) . ?
C30 H30A 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.491(10) . ?
C33 C36 1.513(11) . ?
C33 C35 1.534(10) . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H34D 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 H35D 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 H36D 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
P2 Au2 Cl2 176.16(7) . . ?
C57 P2 C47 104.1(3) . . ?
C57 P2 C37 106.5(3) . . ?
C47 P2 C37 115.5(3) . . ?
C57 P2 Au2 117.80(19) . . ?
C47 P2 Au2 107.7(2) . . ?
C37 P2 Au2 105.6(2) . . ?
O2 S2 N2 112.0(3) . . ?
O2 S2 C69 105.0(4) . . ?
N2 S2 C69 99.1(3) . . ?
C64 N2 S2 119.3(5) . . ?
C64 N2 H2C 120.3 . . ?
S2 N2 H2C 120.3 . . ?
C44 C37 C38 110.6(5) . . ?
C44 C37 C46 108.4(5) . . ?
C38 C37 C46 107.7(5) . . ?
C44 C37 P2 105.3(4) . . ?
C38 C37 P2 116.4(4) . . ?
C46 C37 P2 108.2(4) . . ?
C37 C38 C39 109.2(5) . . ?
C37 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
C40 C39 C45 111.4(6) . . ?
C40 C39 C38 109.4(6) . . ?
C45 C39 C38 108.3(6) . . ?
C40 C39 H39A 109.2 . . ?
C45 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C39 C40 C41 109.0(5) . . ?
C39 C40 H40A 109.9 . . ?
C41 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
C41 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C42 C41 C46 109.8(5) . . ?
C42 C41 C40 109.0(5) . . ?
C46 C41 C40 110.9(6) . . ?
C42 C41 H41A 109.0 . . ?
C46 C41 H41A 109.0 . . ?
C40 C41 H41A 109.0 . . ?
C41 C42 C43 109.7(6) . . ?
C41 C42 H42A 109.7 . . ?
C43 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
C43 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C44 C43 C42 109.8(6) . . ?
C44 C43 C45 108.7(6) . . ?
C42 C43 C45 108.8(6) . . ?
C44 C43 H43A 109.8 . . ?
C42 C43 H43A 109.8 . . ?
C45 C43 H43A 109.8 . . ?
C37 C44 C43 110.1(5) . . ?
C37 C44 H44A 109.6 . . ?
C43 C44 H44A 109.6 . . ?
C37 C44 H44B 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.2 . . ?
C39 C45 C43 109.8(6) . . ?
C39 C45 H45A 109.7 . . ?
C43 C45 H45A 109.7 . . ?
C39 C45 H45B 109.7 . . ?
C43 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C41 C46 C37 109.8(5) . . ?
C41 C46 H46A 109.7 . . ?
C37 C46 H46A 109.7 . . ?
C41 C46 H46B 109.7 . . ?
C37 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C55 C47 C48 108.0(5) . . ?
C55 C47 C54 108.2(5) . . ?
C48 C47 C54 107.9(5) . . ?
C55 C47 P2 117.3(4) . . ?
C48 C47 P2 105.5(4) . . ?
C54 C47 P2 109.5(4) . . ?
C49 C48 C47 111.0(5) . . ?
C49 C48 H48A 109.4 . . ?
C47 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C48 C49 C56 110.6(6) . . ?
C48 C49 C50 110.4(5) . . ?
C56 C49 C50 109.3(5) . . ?
C48 C49 H49A 108.9 . . ?
C56 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
C51 C50 C49 108.4(5) . . ?
C51 C50 H50A 110.0 . . ?
C49 C50 H50A 110.0 . . ?
C51 C50 H50B 110.0 . . ?
C49 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
C52 C51 C50 108.7(6) . . ?
C52 C51 C55 110.1(6) . . ?
C50 C51 C55 109.4(6) . . ?
C52 C51 H51A 109.6 . . ?
C50 C51 H51A 109.6 . . ?
C55 C51 H51A 109.6 . . ?
C51 C52 C53 110.4(5) . . ?
C51 C52 H52A 109.6 . . ?
C53 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
C53 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C56 C53 C52 109.7(6) . . ?
C56 C53 C54 111.0(5) . . ?
C52 C53 C54 108.9(5) . . ?
C56 C53 H53A 109.1 . . ?
C52 C53 H53A 109.1 . . ?
C54 C53 H53A 109.1 . . ?
C53 C54 C47 109.5(5) . . ?
C53 C54 H54A 109.8 . . ?
C47 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
C47 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
C47 C55 C51 111.0(5) . . ?
C47 C55 H55A 109.4 . . ?
C51 C55 H55A 109.4 . . ?
C47 C55 H55B 109.4 . . ?
C51 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C53 C56 C49 108.2(6) . . ?
C53 C56 H56A 110.1 . . ?
C49 C56 H56A 110.1 . . ?
C53 C56 H56B 110.1 . . ?
C49 C56 H56B 110.1 . . ?
H56A C56 H56B 108.4 . . ?
C62 C57 C58 117.9(6) . . ?
C62 C57 P2 116.8(5) . . ?
C58 C57 P2 125.3(4) . . ?
C59 C58 C57 117.8(6) . . ?
C59 C58 C64 115.8(5) . . ?
C57 C58 C64 126.4(6) . . ?
C60 C59 C58 123.1(6) . . ?
C60 C59 H59A 118.4 . . ?
C58 C59 H59A 118.4 . . ?
C59 C60 C61 118.4(6) . . ?
C59 C60 H60A 120.8 . . ?
C61 C60 H60A 120.8 . . ?
C62 C61 C60 119.3(6) . . ?
C62 C61 H61A 120.3 . . ?
C60 C61 H61A 120.3 . . ?
C61 C62 C57 123.5(6) . . ?
C61 C62 H62A 118.3 . . ?
C57 C62 H62A 118.3 . . ?
C64 C63 C65 112.9(5) . . ?
C64 C63 H63A 109.0 . . ?
C65 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
C65 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
N2 C64 C58 108.4(5) . . ?
N2 C64 C63 110.1(5) . . ?
C58 C64 C63 112.5(6) . . ?
N2 C64 H64A 108.6 . . ?
C58 C64 H64A 108.6 . . ?
C63 C64 H64A 108.6 . . ?
C63 C65 C66 114.0(6) . . ?
C63 C65 H65A 108.7 . . ?
C66 C65 H65A 108.7 . . ?
C63 C65 H65B 108.7 . . ?
C66 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?
C67 C66 C68 110.2(9) . . ?
C67 C66 C65 112.0(8) . . ?
C68 C66 C65 108.2(6) . . ?
C67 C66 H66A 108.8 . . ?
C68 C66 H66A 108.8 . . ?
C65 C66 H66A 108.8 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C72 C69 C70 111.6(7) . . ?
C72 C69 C71 112.0(8) . . ?
C70 C69 C71 111.4(7) . . ?
C72 C69 S2 108.5(6) . . ?
C70 C69 S2 103.7(6) . . ?
C71 C69 S2 109.3(6) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
P1 Au1 Cl1 175.66(6) . . ?
O1 S1 N1 109.7(3) . . ?
O1 S1 C33 107.2(3) . . ?
N1 S1 C33 97.7(3) . . ?
C21 P1 C1 103.4(3) . . ?
C21 P1 C11 108.7(3) . . ?
C1 P1 C11 114.9(3) . . ?
C21 P1 Au1 117.3(2) . . ?
C1 P1 Au1 108.3(2) . . ?
C11 P1 Au1 104.6(2) . . ?
C27 N1 S1 112.7(4) . . ?
C27 N1 H1A 123.7 . . ?
S1 N1 H1A 123.7 . . ?
C2 C1 C8 110.0(5) . . ?
C2 C1 C9 107.3(5) . . ?
C8 C1 C9 109.2(5) . . ?
C2 C1 P1 105.1(4) . . ?
C8 C1 P1 109.3(4) . . ?
C9 C1 P1 115.9(4) . . ?
C1 C2 C3 110.2(6) . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C10 C3 C4 109.6(6) . . ?
C10 C3 C2 108.8(6) . . ?
C4 C3 C2 109.5(6) . . ?
C10 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C5 C4 C3 109.2(6) . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C6 C5 C4 109.9(6) . . ?
C6 C5 C9 110.6(6) . . ?
C4 C5 C9 109.5(6) . . ?
C6 C5 H5A 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C9 C5 H5A 108.9 . . ?
C5 C6 C7 109.4(6) . . ?
C5 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C6 108.9(6) . . ?
C8 C7 C10 110.3(7) . . ?
C6 C7 C10 108.1(6) . . ?
C8 C7 H7A 109.8 . . ?
C6 C7 H7A 109.8 . . ?
C10 C7 H7A 109.8 . . ?
C7 C8 C1 110.7(6) . . ?
C7 C8 H8A 109.5 . . ?
C1 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C5 C9 C1 109.4(5) . . ?
C5 C9 H9A 109.8 . . ?
C1 C9 H9A 109.8 . . ?
C5 C9 H9B 109.8 . . ?
C1 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C3 C10 C7 109.9(5) . . ?
C3 C10 H10A 109.7 . . ?
C7 C10 H10A 109.7 . . ?
C3 C10 H10B 109.7 . . ?
C7 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C18 109.7(5) . . ?
C12 C11 C20 107.8(6) . . ?
C18 C11 C20 107.5(5) . . ?
C12 C11 P1 118.4(4) . . ?
C18 C11 P1 105.3(4) . . ?
C20 C11 P1 107.7(4) . . ?
C11 C12 C13 110.8(6) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C19 C13 C14 109.8(7) . . ?
C19 C13 C12 109.2(6) . . ?
C14 C13 C12 108.0(6) . . ?
C19 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
C12 C13 H13A 109.9 . . ?
C15 C14 C13 109.2(6) . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 C14 109.8(6) . . ?
C16 C15 C20 110.4(6) . . ?
C14 C15 C20 109.9(6) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C20 C15 H15A 108.9 . . ?
C15 C16 C17 110.0(6) . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C19 C17 C16 109.4(6) . . ?
C19 C17 C18 107.9(6) . . ?
C16 C17 C18 110.1(6) . . ?
C19 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
C11 C18 C17 110.3(5) . . ?
C11 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C11 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C17 C19 C13 110.2(6) . . ?
C17 C19 H19A 109.6 . . ?
C13 C19 H19A 109.6 . . ?
C17 C19 H19B 109.6 . . ?
C13 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C15 C20 C11 110.2(5) . . ?
C15 C20 H20A 109.6 . . ?
C11 C20 H20A 109.6 . . ?
C15 C20 H20B 109.6 . . ?
C11 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C26 C21 C22 119.2(7) . . ?
C26 C21 P1 115.3(6) . . ?
C22 C21 P1 125.4(5) . . ?
C21 C22 C23 116.9(7) . . ?
C21 C22 C27 125.7(7) . . ?
C23 C22 C27 117.5(6) . . ?
C24 C23 C22 122.7(7) . . ?
C24 C23 H23A 118.6 . . ?
C22 C23 H23A 118.6 . . ?
C23 C24 C25 120.8(7) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C24 C25 C26 117.3(7) . . ?
C24 C25 H25A 121.4 . . ?
C26 C25 H25A 121.4 . . ?
C21 C26 C25 123.0(8) . . ?
C21 C26 H26A 118.5 . . ?
C25 C26 H26A 118.5 . . ?
N1 C27 C22 111.5(6) . . ?
N1 C27 C28 110.5(7) . . ?
C22 C27 C28 113.1(6) . . ?
N1 C27 H27A 107.1 . . ?
C22 C27 H27A 107.1 . . ?
C28 C27 H27A 107.1 . . ?
C29 C28 C27 121.2(10) . . ?
C29 C28 H28A 107.0 . . ?
C27 C28 H28A 107.0 . . ?
C29 C28 H28B 107.0 . . ?
C27 C28 H28B 107.0 . . ?
H28A C28 H28B 106.8 . . ?
C28 C29 C30 112.8(10) . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C31 C30 C32 111.9(13) . . ?
C31 C30 C29 114.8(13) . . ?
C32 C30 C29 98.8(11) . . ?
C31 C30 H30A 110.3 . . ?
C32 C30 H30A 110.3 . . ?
C29 C30 H30A 110.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C36 112.7(7) . . ?
C34 C33 C35 110.7(7) . . ?
C36 C33 C35 109.4(6) . . ?
C34 C33 S1 106.7(5) . . ?
C36 C33 S1 112.6(5) . . ?
C35 C33 S1 104.4(5) . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34 H34D 109.5 . . ?
H34B C34 H34D 109.5 . . ?
H34C C34 H34D 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C35 H35D 109.5 . . ?
H35B C35 H35D 109.5 . . ?
H35C C35 H35D 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C36 H36D 109.5 . . ?
H36B C36 H36D 109.5 . . ?
H36C C36 H36D 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
Cl2 Au2 P2 C57 167.4(13) . . . . ?
Cl2 Au2 P2 C47 -75.4(13) . . . . ?
Cl2 Au2 P2 C37 48.6(13) . . . . ?
O2 S2 N2 C64 -96.5(5) . . . . ?
C69 S2 N2 C64 153.2(5) . . . . ?
C57 P2 C37 C44 -51.6(5) . . . . ?
C47 P2 C37 C44 -166.7(4) . . . . ?
Au2 P2 C37 C44 74.4(4) . . . . ?
C57 P2 C37 C38 71.3(5) . . . . ?
C47 P2 C37 C38 -43.8(6) . . . . ?
Au2 P2 C37 C38 -162.7(4) . . . . ?
C57 P2 C37 C46 -167.4(4) . . . . ?
C47 P2 C37 C46 77.5(5) . . . . ?
Au2 P2 C37 C46 -41.3(4) . . . . ?
C44 C37 C38 C39 -58.0(7) . . . . ?
C46 C37 C38 C39 60.3(7) . . . . ?
P2 C37 C38 C39 -178.1(5) . . . . ?
C37 C38 C39 C40 -62.3(7) . . . . ?
C37 C38 C39 C45 59.3(7) . . . . ?
C45 C39 C40 C41 -59.5(7) . . . . ?
C38 C39 C40 C41 60.2(7) . . . . ?
C39 C40 C41 C42 60.9(7) . . . . ?
C39 C40 C41 C46 -60.1(7) . . . . ?
C46 C41 C42 C43 60.0(7) . . . . ?
C40 C41 C42 C43 -61.7(7) . . . . ?
C41 C42 C43 C44 -58.9(7) . . . . ?
C41 C42 C43 C45 60.0(7) . . . . ?
C38 C37 C44 C43 58.7(7) . . . . ?
C46 C37 C44 C43 -59.2(7) . . . . ?
P2 C37 C44 C43 -174.8(5) . . . . ?
C42 C43 C44 C37 59.2(7) . . . . ?
C45 C43 C44 C37 -59.8(7) . . . . ?
C40 C39 C45 C43 58.4(8) . . . . ?
C38 C39 C45 C43 -61.9(7) . . . . ?
C44 C43 C45 C39 62.4(8) . . . . ?
C42 C43 C45 C39 -57.2(7) . . . . ?
C42 C41 C46 C37 -60.9(7) . . . . ?
C40 C41 C46 C37 59.6(7) . . . . ?
C44 C37 C46 C41 60.0(6) . . . . ?
C38 C37 C46 C41 -59.7(7) . . . . ?
P2 C37 C46 C41 173.7(4) . . . . ?
C57 P2 C47 C55 -57.3(5) . . . . ?
C37 P2 C47 C55 59.2(5) . . . . ?
Au2 P2 C47 C55 176.9(4) . . . . ?
C57 P2 C47 C48 63.1(5) . . . . ?
C37 P2 C47 C48 179.5(4) . . . . ?
Au2 P2 C47 C48 -62.8(4) . . . . ?
C57 P2 C47 C54 179.0(4) . . . . ?
C37 P2 C47 C54 -64.6(5) . . . . ?
Au2 P2 C47 C54 53.2(4) . . . . ?
C55 C47 C48 C49 -58.4(7) . . . . ?
C54 C47 C48 C49 58.3(7) . . . . ?
P2 C47 C48 C49 175.3(5) . . . . ?
C47 C48 C49 C56 -61.1(7) . . . . ?
C47 C48 C49 C50 59.9(7) . . . . ?
C48 C49 C50 C51 -59.8(7) . . . . ?
C56 C49 C50 C51 62.0(7) . . . . ?
C49 C50 C51 C52 -60.8(7) . . . . ?
C49 C50 C51 C55 59.4(7) . . . . ?
C50 C51 C52 C53 60.7(7) . . . . ?
C55 C51 C52 C53 -59.1(7) . . . . ?
C51 C52 C53 C56 -60.7(7) . . . . ?
C51 C52 C53 C54 61.0(7) . . . . ?
C56 C53 C54 C47 59.9(7) . . . . ?
C52 C53 C54 C47 -61.0(7) . . . . ?
C55 C47 C54 C53 59.6(6) . . . . ?
C48 C47 C54 C53 -57.0(6) . . . . ?
P2 C47 C54 C53 -171.4(4) . . . . ?
C48 C47 C55 C51 58.6(7) . . . . ?
C54 C47 C55 C51 -58.0(7) . . . . ?
P2 C47 C55 C51 177.6(5) . . . . ?
C52 C51 C55 C47 58.5(7) . . . . ?
C50 C51 C55 C47 -60.8(7) . . . . ?
C52 C53 C56 C49 60.1(7) . . . . ?
C54 C53 C56 C49 -60.3(8) . . . . ?
C48 C49 C56 C53 60.4(7) . . . . ?
C50 C49 C56 C53 -61.2(7) . . . . ?
C47 P2 C57 C62 71.1(6) . . . . ?
C37 P2 C57 C62 -51.4(7) . . . . ?
Au2 P2 C57 C62 -169.8(5) . . . . ?
C47 P2 C57 C58 -106.1(6) . . . . ?
C37 P2 C57 C58 131.3(6) . . . . ?
Au2 P2 C57 C58 13.0(7) . . . . ?
C62 C57 C58 C59 3.3(10) . . . . ?
P2 C57 C58 C59 -179.6(5) . . . . ?
C62 C57 C58 C64 -177.3(7) . . . . ?
P2 C57 C58 C64 -0.1(10) . . . . ?
C57 C58 C59 C60 -2.7(11) . . . . ?
C64 C58 C59 C60 177.8(7) . . . . ?
C58 C59 C60 C61 1.0(11) . . . . ?
C59 C60 C61 C62 0.0(11) . . . . ?
C60 C61 C62 C57 0.8(12) . . . . ?
C58 C57 C62 C61 -2.5(12) . . . . ?
P2 C57 C62 C61 -179.9(6) . . . . ?
S2 N2 C64 C58 -126.2(5) . . . . ?
S2 N2 C64 C63 110.3(6) . . . . ?
C59 C58 C64 N2 -54.8(7) . . . . ?
C57 C58 C64 N2 125.8(7) . . . . ?
C59 C58 C64 C63 67.2(8) . . . . ?
C57 C58 C64 C63 -112.3(8) . . . . ?
C65 C63 C64 N2 179.3(6) . . . . ?
C65 C63 C64 C58 58.3(9) . . . . ?
C64 C63 C65 C66 -172.1(7) . . . . ?
C63 C65 C66 C67 67.7(10) . . . . ?
C63 C65 C66 C68 -170.7(8) . . . . ?
O2 S2 C69 C72 -178.6(6) . . . . ?
N2 S2 C69 C72 -62.8(6) . . . . ?
O2 S2 C69 C70 62.7(6) . . . . ?
N2 S2 C69 C70 178.5(6) . . . . ?
O2 S2 C69 C71 -56.1(7) . . . . ?
N2 S2 C69 C71 59.7(6) . . . . ?
Cl1 Au1 P1 C21 135.0(8) . . . . ?
Cl1 Au1 P1 C1 -108.5(8) . . . . ?
Cl1 Au1 P1 C11 14.6(9) . . . . ?
O1 S1 N1 C27 -81.2(5) . . . . ?
C33 S1 N1 C27 167.4(5) . . . . ?
C21 P1 C1 C2 60.6(5) . . . . ?
C11 P1 C1 C2 178.9(4) . . . . ?
Au1 P1 C1 C2 -64.6(5) . . . . ?
C21 P1 C1 C8 178.5(4) . . . . ?
C11 P1 C1 C8 -63.1(5) . . . . ?
Au1 P1 C1 C8 53.4(5) . . . . ?
C21 P1 C1 C9 -57.7(5) . . . . ?
C11 P1 C1 C9 60.7(6) . . . . ?
Au1 P1 C1 C9 177.2(4) . . . . ?
C8 C1 C2 C3 58.6(7) . . . . ?
C9 C1 C2 C3 -60.0(7) . . . . ?
P1 C1 C2 C3 176.1(5) . . . . ?
C1 C2 C3 C10 -60.0(8) . . . . ?
C1 C2 C3 C4 59.7(8) . . . . ?
C10 C3 C4 C5 60.4(7) . . . . ?
C2 C3 C4 C5 -58.9(8) . . . . ?
C3 C4 C5 C6 -60.7(8) . . . . ?
C3 C4 C5 C9 61.0(8) . . . . ?
C4 C5 C6 C7 61.1(8) . . . . ?
C9 C5 C6 C7 -59.9(8) . . . . ?
C5 C6 C7 C8 60.3(8) . . . . ?
C5 C6 C7 C10 -59.6(8) . . . . ?
C6 C7 C8 C1 -60.9(8) . . . . ?
C10 C7 C8 C1 57.6(8) . . . . ?
C2 C1 C8 C7 -57.9(8) . . . . ?
C9 C1 C8 C7 59.6(7) . . . . ?
P1 C1 C8 C7 -172.7(5) . . . . ?
C6 C5 C9 C1 58.5(8) . . . . ?
C4 C5 C9 C1 -62.8(8) . . . . ?
C2 C1 C9 C5 61.7(7) . . . . ?
C8 C1 C9 C5 -57.5(7) . . . . ?
P1 C1 C9 C5 178.7(5) . . . . ?
C4 C3 C10 C7 -60.3(7) . . . . ?
C2 C3 C10 C7 59.3(8) . . . . ?
C8 C7 C10 C3 -59.2(8) . . . . ?
C6 C7 C10 C3 59.7(8) . . . . ?
C21 P1 C11 C12 71.6(6) . . . . ?
C1 P1 C11 C12 -43.8(6) . . . . ?
Au1 P1 C11 C12 -162.4(5) . . . . ?
C21 P1 C11 C18 -51.5(5) . . . . ?
C1 P1 C11 C18 -166.8(4) . . . . ?
Au1 P1 C11 C18 74.5(4) . . . . ?
C21 P1 C11 C20 -165.9(5) . . . . ?
C1 P1 C11 C20 78.7(5) . . . . ?
Au1 P1 C11 C20 -39.9(5) . . . . ?
C18 C11 C12 C13 -56.7(7) . . . . ?
C20 C11 C12 C13 60.0(7) . . . . ?
P1 C11 C12 C13 -177.5(5) . . . . ?
C11 C12 C13 C19 57.8(8) . . . . ?
C11 C12 C13 C14 -61.6(8) . . . . ?
C19 C13 C14 C15 -58.1(7) . . . . ?
C12 C13 C14 C15 60.9(8) . . . . ?
C13 C14 C15 C16 60.6(8) . . . . ?
C13 C14 C15 C20 -61.0(8) . . . . ?
C14 C15 C16 C17 -61.8(8) . . . . ?
C20 C15 C16 C17 59.5(8) . . . . ?
C15 C16 C17 C19 60.2(8) . . . . ?
C15 C16 C17 C18 -58.3(8) . . . . ?
C12 C11 C18 C17 58.3(8) . . . . ?
C20 C11 C18 C17 -58.7(7) . . . . ?
P1 C11 C18 C17 -173.3(5) . . . . ?
C19 C17 C18 C11 -60.6(8) . . . . ?
C16 C17 C18 C11 58.8(8) . . . . ?
C16 C17 C19 C13 -57.8(8) . . . . ?
C18 C17 C19 C13 62.0(8) . . . . ?
C14 C13 C19 C17 57.3(8) . . . . ?
C12 C13 C19 C17 -60.9(8) . . . . ?
C16 C15 C20 C11 -61.1(8) . . . . ?
C14 C15 C20 C11 60.2(8) . . . . ?
C12 C11 C20 C15 -58.6(7) . . . . ?
C18 C11 C20 C15 59.6(7) . . . . ?
P1 C11 C20 C15 172.6(5) . . . . ?
C1 P1 C21 C26 71.6(5) . . . . ?
C11 P1 C21 C26 -51.0(6) . . . . ?
Au1 P1 C21 C26 -169.3(4) . . . . ?
C1 P1 C21 C22 -105.7(6) . . . . ?
C11 P1 C21 C22 131.7(6) . . . . ?
Au1 P1 C21 C22 13.5(7) . . . . ?
C26 C21 C22 C23 -2.9(9) . . . . ?
P1 C21 C22 C23 174.2(5) . . . . ?
C26 C21 C22 C27 176.5(6) . . . . ?
P1 C21 C22 C27 -6.4(10) . . . . ?
C21 C22 C23 C24 3.5(10) . . . . ?
C27 C22 C23 C24 -175.9(6) . . . . ?
C22 C23 C24 C25 -2.7(11) . . . . ?
C23 C24 C25 C26 1.2(10) . . . . ?
C22 C21 C26 C25 1.7(10) . . . . ?
P1 C21 C26 C25 -175.7(5) . . . . ?
C24 C25 C26 C21 -0.7(10) . . . . ?
S1 N1 C27 C22 -76.0(7) . . . . ?
S1 N1 C27 C28 157.2(6) . . . . ?
C21 C22 C27 N1 141.2(6) . . . . ?
C23 C22 C27 N1 -39.4(8) . . . . ?
C21 C22 C27 C28 -93.5(9) . . . . ?
C23 C22 C27 C28 85.9(9) . . . . ?
N1 C27 C28 C29 63.9(12) . . . . ?
C22 C27 C28 C29 -62.0(13) . . . . ?
C27 C28 C29 C30 156.9(11) . . . . ?
C28 C29 C30 C31 61.9(19) . . . . ?
C28 C29 C30 C32 -178.9(13) . . . . ?
O1 S1 C33 C34 172.8(5) . . . . ?
N1 S1 C33 C34 -73.8(6) . . . . ?
O1 S1 C33 C36 -63.0(6) . . . . ?
N1 S1 C33 C36 50.4(5) . . . . ?
O1 S1 C33 C35 55.5(6) . . . . ?
N1 S1 C33 C35 168.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.934
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.105
