# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1037979'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H21 Cl2 I N P2 Pd'
_chemical_formula_weight         725.59

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   9.2622(7)
_cell_length_b                   18.5110(15)
_cell_length_c                   9.5911(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.413(2)
_cell_angle_gamma                90.00
_cell_volume                     1520.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             706
_exptl_absorpt_coefficient_mu    1.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_T_max  0.8460
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17622
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5326
_reflns_number_gt                4853
_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)+(0.1714P)²+2.3864P] 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   0.13(5)
_chemical_absolute_configuration .
_refine_ls_number_reflns         5326
_refine_ls_number_parameters     308
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.2215
_refine_ls_wR_factor_gt          0.2157
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.084
_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
Pd1 Pd 0.44843(9) 0.24130(4) 0.14474(8) 0.0387(3) Uani 1 1 d . . .
P1 P 0.4994(3) 0.29284(15) 0.3699(3) 0.0345(5) Uani 1 1 d . . .
P2 P 0.2404(3) 0.35680(16) 0.4645(4) 0.0421(6) Uani 1 1 d . . .
N1 N 0.3502(10) 0.2926(5) 0.4377(11) 0.0414(19) Uani 1 1 d . . .
Cl1 Cl 0.3937(3) 0.18858(12) -0.1089(2) 0.0326(5) Uani 1 1 d U . .
Cl2 Cl 0.2131(3) 0.18366(19) 0.1301(4) 0.0562(8) Uani 1 1 d . . .
I1 I 0.70596(13) 0.29527(6) 0.15529(13) 0.0747(4) Uani 1 1 d . . .
C1 C 0.6519(12) 0.2475(8) 0.5206(11) 0.042(2) Uani 1 1 d . . .
C2 C 0.7378(13) 0.1947(7) 0.4890(14) 0.044(3) Uani 1 1 d . . .
H2A H 0.7164 0.1804 0.3902 0.053 Uiso 1 1 calc R . .
C3 C 0.8613(15) 0.1620(7) 0.6120(16) 0.056(3) Uani 1 1 d . . .
H3A H 0.9208 0.1251 0.5950 0.068 Uiso 1 1 calc R . .
C4 C 0.8916(18) 0.1864(15) 0.760(2) 0.092(7) Uani 1 1 d . . .
H4A H 0.9786 0.1682 0.8380 0.111 Uiso 1 1 calc R . .
C5 C 0.8049(18) 0.2324(10) 0.7915(16) 0.066(4) Uani 1 1 d . . .
H5A H 0.8231 0.2432 0.8915 0.079 Uiso 1 1 calc R . .
C6 C 0.6872(17) 0.2649(7) 0.6786(13) 0.054(3) Uani 1 1 d . . .
H6A H 0.6269 0.2993 0.7021 0.065 Uiso 1 1 calc R . .
C7 C 0.5490(13) 0.3878(6) 0.3733(15) 0.045(3) Uani 1 1 d . . .
C8 C 0.4721(16) 0.4302(7) 0.2504(17) 0.053(3) Uani 1 1 d . . .
H8A H 0.3907 0.4105 0.1686 0.064 Uiso 1 1 calc R . .
C9 C 0.512(2) 0.4998(8) 0.245(2) 0.079(4) Uani 1 1 d U . .
H9A H 0.4587 0.5264 0.1586 0.094 Uiso 1 1 calc R . .
C10 C 0.624(3) 0.5321(8) 0.359(3) 0.093(6) Uani 1 1 d U . .
H10A H 0.6464 0.5809 0.3549 0.112 Uiso 1 1 calc R . .
C11 C 0.714(3) 0.4883(13) 0.493(4) 0.115(11) Uani 1 1 d . . .
H11A H 0.7962 0.5074 0.5749 0.138 Uiso 1 1 calc R . .
C12 C 0.6694(17) 0.4219(8) 0.4906(19) 0.061(3) Uani 1 1 d . . .
H12A H 0.7234 0.3940 0.5751 0.073 Uiso 1 1 calc R . .
C13 C 0.1188(13) 0.4030(7) 0.2883(17) 0.052(3) Uani 1 1 d . . .
C14 C 0.0372(17) 0.4594(8) 0.3081(19) 0.063(4) Uani 1 1 d . . .
C15 C -0.0782(19) 0.4910(10) 0.153(3) 0.092(7) Uani 1 1 d . . .
C16 C -0.0739(16) 0.4660(10) 0.0308(18) 0.065(4) Uani 1 1 d . . .
C17 C 0.0027(17) 0.4099(10) 0.0214(15) 0.064(4) Uani 1 1 d . . .
C18 C 0.1030(15) 0.3722(9) 0.1598(15) 0.059(3) Uani 1 1 d . . .
C19 C 0.3505(12) 0.4209(6) 0.6043(13) 0.038(2) Uani 1 1 d . . .
C20 C 0.3693(14) 0.4922(7) 0.5608(15) 0.045(3) Uani 1 1 d . . .
H20A H 0.3191 0.5082 0.4621 0.054 Uiso 1 1 calc R . .
C21 C 0.4683(14) 0.5377(7) 0.6752(18) 0.054(3) Uani 1 1 d . . .
H21A H 0.4954 0.5826 0.6490 0.064 Uiso 1 1 calc R . .
C22 C 0.5253(13) 0.5178(7) 0.8228(16) 0.050(3) Uani 1 1 d . . .
H22A H 0.5801 0.5509 0.8970 0.060 Uiso 1 1 calc R . .
C23 C 0.501(2) 0.4458(11) 0.8636(16) 0.080(6) Uani 1 1 d . . .
H23A H 0.5411 0.4306 0.9636 0.096 Uiso 1 1 calc R . .
C24 C 0.4179(19) 0.4017(8) 0.7524(17) 0.062(3) Uani 1 1 d . . .
H24A H 0.4051 0.3543 0.7775 0.074 Uiso 1 1 calc R . .
C25 C 0.1254(15) 0.2968(9) 0.5345(17) 0.059(3) Uani 1 1 d . . .
H25A H 0.1660 0.2959 0.6439 0.071 Uiso 1 1 calc R . .
H25B H 0.0163 0.3108 0.4965 0.071 Uiso 1 1 calc R . .
C26 C 0.1471(18) 0.2257(7) 0.471(2) 0.060(4) Uani 1 1 d . . .
H26A H 0.1248 0.1864 0.5273 0.072 Uiso 1 1 calc R . .
H26B H 0.0772 0.2218 0.3665 0.072 Uiso 1 1 calc R . .
C27 C 0.3114(15) 0.2223(6) 0.4852(15) 0.049(3) Uani 1 1 d . . .
H27A H 0.3795 0.2123 0.5888 0.059 Uiso 1 1 calc R . .
H27B H 0.3243 0.1842 0.4216 0.059 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
Pd1 P1 2.240(3) . ?
Pd1 Cl2 2.382(3) . ?
Pd1 Cl1 2.487(2) . ?
Pd1 I1 2.5523(14) . ?
P1 N1 1.738(9) . ?
P1 C1 1.798(12) . ?
P1 C7 1.815(12) . ?
P2 N1 1.646(9) . ?
P2 C19 1.790(11) . ?
P2 C25 1.835(15) . ?
P2 C13 1.845(15) . ?
N1 C27 1.469(15) . ?
C1 C2 1.365(19) . ?
C1 C6 1.459(15) . ?
C2 C3 1.427(17) . ?
C2 H2A 0.9300 . ?
C3 C4 1.41(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.28(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.35(2) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.368(19) . ?
C7 C12 1.396(18) . ?
C8 C9 1.35(2) . ?
C8 H8A 0.9300 . ?
C9 C10 1.33(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.48(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.29(3) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.32(2) . ?
C13 C14 1.34(2) . ?
C14 C15 1.58(3) . ?
C15 C16 1.27(3) . ?
C16 C17 1.28(3) . ?
C17 C18 1.474(18) . ?
C19 C24 1.363(19) . ?
C19 C20 1.414(17) . ?
C20 C21 1.409(19) . ?
C20 H20A 0.9300 . ?
C21 C22 1.36(2) . ?
C21 H21A 0.9300 . ?
C22 C23 1.43(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.33(2) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.49(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.48(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

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 Pd1 Cl2 95.70(10) . . ?
P1 Pd1 Cl1 177.82(10) . . ?
Cl2 Pd1 Cl1 85.75(10) . . ?
P1 Pd1 I1 86.83(7) . . ?
Cl2 Pd1 I1 176.28(9) . . ?
Cl1 Pd1 I1 91.80(7) . . ?
N1 P1 C1 101.0(5) . . ?
N1 P1 C7 103.1(5) . . ?
C1 P1 C7 108.8(6) . . ?
N1 P1 Pd1 117.0(3) . . ?
C1 P1 Pd1 112.8(4) . . ?
C7 P1 Pd1 112.9(4) . . ?
N1 P2 C19 112.7(5) . . ?
N1 P2 C25 95.7(6) . . ?
C19 P2 C25 111.8(6) . . ?
N1 P2 C13 112.9(6) . . ?
C19 P2 C13 110.7(5) . . ?
C25 P2 C13 112.3(6) . . ?
C27 N1 P2 110.7(8) . . ?
C27 N1 P1 116.2(8) . . ?
P2 N1 P1 133.1(7) . . ?
C2 C1 C6 118.0(11) . . ?
C2 C1 P1 120.1(8) . . ?
C6 C1 P1 121.9(10) . . ?
C1 C2 C3 118.1(12) . . ?
C1 C2 H2A 120.9 . . ?
C3 C2 H2A 120.9 . . ?
C4 C3 C2 119.0(15) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C5 C4 C3 123.3(14) . . ?
C5 C4 H4A 118.4 . . ?
C3 C4 H4A 118.4 . . ?
C4 C5 C6 119.4(15) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C5 C6 C1 121.8(14) . . ?
C5 C6 H6A 119.1 . . ?
C1 C6 H6A 119.1 . . ?
C8 C7 C12 115.4(12) . . ?
C8 C7 P1 119.6(9) . . ?
C12 C7 P1 124.8(11) . . ?
C9 C8 C7 121.3(15) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C10 C9 C8 122.7(19) . . ?
C10 C9 H9A 118.6 . . ?
C8 C9 H9A 118.6 . . ?
C9 C10 C11 118.1(14) . . ?
C9 C10 H10A 120.9 . . ?
C11 C10 H10A 120.9 . . ?
C12 C11 C10 116(2) . . ?
C12 C11 H11A 122.1 . . ?
C10 C11 H11A 122.1 . . ?
C11 C12 C7 127(2) . . ?
C11 C12 H12A 116.7 . . ?
C7 C12 H12A 116.7 . . ?
C18 C13 C14 127.0(14) . . ?
C18 C13 P2 117.9(10) . . ?
C14 C13 P2 114.2(12) . . ?
C13 C14 C15 111.7(15) . . ?
C16 C15 C14 119.0(15) . . ?
C15 C16 C17 124.9(15) . . ?
C16 C17 C18 119.8(15) . . ?
C13 C18 C17 116.4(13) . . ?
C24 C19 C20 119.4(11) . . ?
C24 C19 P2 120.8(9) . . ?
C20 C19 P2 119.8(9) . . ?
C21 C20 C19 116.4(12) . . ?
C21 C20 H20A 121.8 . . ?
C19 C20 H20A 121.8 . . ?
C22 C21 C20 121.9(13) . . ?
C22 C21 H21A 119.1 . . ?
C20 C21 H21A 119.1 . . ?
C21 C22 C23 119.9(12) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C24 C23 C22 117.1(15) . . ?
C24 C23 H23A 121.5 . . ?
C22 C23 H23A 121.5 . . ?
C23 C24 C19 124.8(15) . . ?
C23 C24 H24A 117.6 . . ?
C19 C24 H24A 117.6 . . ?
C26 C25 P2 101.4(9) . . ?
C26 C25 H25A 111.5 . . ?
P2 C25 H25A 111.5 . . ?
C26 C25 H25B 111.5 . . ?
P2 C25 H25B 111.5 . . ?
H25A C25 H25B 109.3 . . ?
C27 C26 C25 107.2(11) . . ?
C27 C26 H26A 110.3 . . ?
C25 C26 H26A 110.3 . . ?
C27 C26 H26B 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
N1 C27 C26 107.4(10) . . ?
N1 C27 H27A 110.2 . . ?
C26 C27 H27A 110.2 . . ?
N1 C27 H27B 110.2 . . ?
C26 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?

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 Pd1 P1 N1 -12.7(4) . . . . ?
Cl1 Pd1 P1 N1 119(2) . . . . ?
I1 Pd1 P1 N1 170.0(4) . . . . ?
Cl2 Pd1 P1 C1 103.9(4) . . . . ?
Cl1 Pd1 P1 C1 -124(2) . . . . ?
I1 Pd1 P1 C1 -73.4(4) . . . . ?
Cl2 Pd1 P1 C7 -132.2(4) . . . . ?
Cl1 Pd1 P1 C7 -1(3) . . . . ?
I1 Pd1 P1 C7 50.5(4) . . . . ?
C19 P2 N1 C27 114.4(9) . . . . ?
C25 P2 N1 C27 -2.2(10) . . . . ?
C13 P2 N1 C27 -119.3(9) . . . . ?
C19 P2 N1 P1 -64.3(10) . . . . ?
C25 P2 N1 P1 179.2(9) . . . . ?
C13 P2 N1 P1 62.0(9) . . . . ?
C1 P1 N1 C27 -52.4(10) . . . . ?
C7 P1 N1 C27 -164.9(9) . . . . ?
Pd1 P1 N1 C27 70.5(9) . . . . ?
C1 P1 N1 P2 126.3(9) . . . . ?
C7 P1 N1 P2 13.8(10) . . . . ?
Pd1 P1 N1 P2 -110.8(7) . . . . ?
N1 P1 C1 C2 134.9(10) . . . . ?
C7 P1 C1 C2 -117.0(11) . . . . ?
Pd1 P1 C1 C2 9.1(11) . . . . ?
N1 P1 C1 C6 -44.5(12) . . . . ?
C7 P1 C1 C6 63.6(12) . . . . ?
Pd1 P1 C1 C6 -170.3(10) . . . . ?
C6 C1 C2 C3 -2.8(17) . . . . ?
P1 C1 C2 C3 177.8(10) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 C5 6(3) . . . . ?
C3 C4 C5 C6 -7(3) . . . . ?
C4 C5 C6 C1 2(3) . . . . ?
C2 C1 C6 C5 3(2) . . . . ?
P1 C1 C6 C5 -177.9(12) . . . . ?
N1 P1 C7 C8 -89.0(11) . . . . ?
C1 P1 C7 C8 164.4(10) . . . . ?
Pd1 P1 C7 C8 38.3(11) . . . . ?
N1 P1 C7 C12 95.4(12) . . . . ?
C1 P1 C7 C12 -11.3(13) . . . . ?
Pd1 P1 C7 C12 -137.4(11) . . . . ?
C12 C7 C8 C9 0(2) . . . . ?
P1 C7 C8 C9 -176.1(13) . . . . ?
C7 C8 C9 C10 -2(3) . . . . ?
C8 C9 C10 C11 3(3) . . . . ?
C9 C10 C11 C12 -3(3) . . . . ?
C10 C11 C12 C7 1(3) . . . . ?
C8 C7 C12 C11 0(2) . . . . ?
P1 C7 C12 C11 176.0(15) . . . . ?
N1 P2 C13 C18 14.7(13) . . . . ?
C19 P2 C13 C18 142.2(11) . . . . ?
C25 P2 C13 C18 -92.1(13) . . . . ?
N1 P2 C13 C14 -175.0(10) . . . . ?
C19 P2 C13 C14 -47.6(12) . . . . ?
C25 P2 C13 C14 78.2(12) . . . . ?
C18 C13 C14 C15 -4(2) . . . . ?
P2 C13 C14 C15 -173.6(11) . . . . ?
C13 C14 C15 C16 -6(2) . . . . ?
C14 C15 C16 C17 10(3) . . . . ?
C15 C16 C17 C18 -4(3) . . . . ?
C14 C13 C18 C17 10(2) . . . . ?
P2 C13 C18 C17 178.9(10) . . . . ?
C16 C17 C18 C13 -6(2) . . . . ?
N1 P2 C19 C24 -68.7(12) . . . . ?
C25 P2 C19 C24 37.8(12) . . . . ?
C13 P2 C19 C24 163.8(10) . . . . ?
N1 P2 C19 C20 110.7(10) . . . . ?
C25 P2 C19 C20 -142.9(9) . . . . ?
C13 P2 C19 C20 -16.9(11) . . . . ?
C24 C19 C20 C21 4.6(17) . . . . ?
P2 C19 C20 C21 -174.8(9) . . . . ?
C19 C20 C21 C22 -8.9(17) . . . . ?
C20 C21 C22 C23 7.6(18) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C22 C23 C24 C19 -3(2) . . . . ?
C20 C19 C24 C23 1(2) . . . . ?
P2 C19 C24 C23 -179.6(13) . . . . ?
N1 P2 C25 C26 -21.8(11) . . . . ?
C19 P2 C25 C26 -139.1(10) . . . . ?
C13 P2 C25 C26 95.8(11) . . . . ?
P2 C25 C26 C27 39.6(14) . . . . ?
P2 N1 C27 C26 26.5(14) . . . . ?
P1 N1 C27 C26 -154.6(10) . . . . ?
C25 C26 C27 N1 -43.9(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.799
_refine_diff_density_min         -1.798
_refine_diff_density_rms         0.210
####################################################################### 
# 
# 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 1055591'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H32 Au Cl F3 N O3 P2 S'
_chemical_formula_weight         886.02

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'
Au Au -2.0133 8.8022 '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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   17.0157(4)
_cell_length_b                   15.2244(4)
_cell_length_c                   27.1217(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7026.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(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          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3488
_exptl_absorpt_coefficient_mu    4.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3786
_exptl_absorpt_correction_T_max  0.5737
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78591
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6180
_reflns_number_gt                4505
_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)+(0.0319P)²+12.3513P] 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         6180
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0797
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au -0.618329(12) -0.278401(13) 0.303866(8) 0.04498(8) Uani 1 1 d . . .
Cl1 Cl -0.68965(11) -0.40272(10) 0.29150(7) 0.0843(6) Uani 1 1 d . . .
P1 P -0.59785(7) -0.15186(8) 0.41228(5) 0.0340(3) Uani 1 1 d . . .
P2 P -0.54251(7) -0.16013(8) 0.30944(5) 0.0356(3) Uani 1 1 d . . .
N1 N -0.5501(2) -0.1070(2) 0.36496(14) 0.0328(9) Uani 1 1 d . . .
C1 C -0.4397(3) -0.1887(3) 0.30220(19) 0.0401(12) Uani 1 1 d . . .
C2 C -0.4166(3) -0.2231(4) 0.2579(2) 0.0597(16) Uani 1 1 d . . .
H2A H -0.4517 -0.2237 0.2316 0.072 Uiso 1 1 calc R . .
C3 C -0.3423(4) -0.2567(4) 0.2517(2) 0.0631(17) Uani 1 1 d . . .
H3A H -0.3272 -0.2799 0.2214 0.076 Uiso 1 1 calc R . .
C4 C -0.2908(4) -0.2556(5) 0.2903(3) 0.0694(19) Uani 1 1 d . . .
H4A H -0.2409 -0.2796 0.2866 0.083 Uiso 1 1 calc R . .
C5 C -0.3126(3) -0.2191(4) 0.3348(2) 0.0628(17) Uani 1 1 d . . .
H5A H -0.2770 -0.2173 0.3608 0.075 Uiso 1 1 calc R . .
C6 C -0.3868(3) -0.1854(4) 0.3407(2) 0.0487(14) Uani 1 1 d . . .
H6A H -0.4013 -0.1604 0.3706 0.058 Uiso 1 1 calc R . .
C7 C -0.5641(3) -0.0805(3) 0.26172(18) 0.0403(12) Uani 1 1 d . . .
C8 C -0.6407(3) -0.0743(4) 0.24478(19) 0.0475(13) Uani 1 1 d . . .
H8A H -0.6796 -0.1098 0.2582 0.057 Uiso 1 1 calc R . .
C9 C -0.6591(4) -0.0156(4) 0.2081(2) 0.0642(17) Uani 1 1 d . . .
H9A H -0.7110 -0.0104 0.1976 0.077 Uiso 1 1 calc R . .
C10 C -0.6017(5) 0.0360(5) 0.1866(2) 0.074(2) Uani 1 1 d . . .
H10A H -0.6145 0.0754 0.1617 0.089 Uiso 1 1 calc R . .
C11 C -0.5263(5) 0.0284(4) 0.2025(2) 0.0706(19) Uani 1 1 d . . .
H11A H -0.4875 0.0624 0.1878 0.085 Uiso 1 1 calc R . .
C12 C -0.5061(3) -0.0290(4) 0.2400(2) 0.0530(15) Uani 1 1 d . . .
H12A H -0.4542 -0.0331 0.2506 0.064 Uiso 1 1 calc R . .
C13 C -0.5654(3) -0.2618(3) 0.42293(18) 0.0386(12) Uani 1 1 d . . .
C14 C -0.4873(3) -0.2744(4) 0.4379(2) 0.0512(14) Uani 1 1 d . . .
H14A H -0.4543 -0.2263 0.4422 0.061 Uiso 1 1 calc R . .
C15 C -0.4596(4) -0.3577(5) 0.4463(2) 0.0702(19) Uani 1 1 d . . .
H15A H -0.4075 -0.3658 0.4555 0.084 Uiso 1 1 calc R . .
C16 C -0.5080(5) -0.4289(4) 0.4411(3) 0.077(2) Uani 1 1 d . . .
H16A H -0.4884 -0.4851 0.4463 0.092 Uiso 1 1 calc R . .
C17 C -0.5840(5) -0.4179(4) 0.4284(2) 0.0714(19) Uani 1 1 d . . .
H17A H -0.6168 -0.4665 0.4261 0.086 Uiso 1 1 calc R . .
C18 C -0.6136(4) -0.3347(4) 0.4187(2) 0.0525(14) Uani 1 1 d . . .
H18A H -0.6658 -0.3279 0.4093 0.063 Uiso 1 1 calc R . .
C19 C -0.7018(3) -0.1492(3) 0.40301(18) 0.0379(12) Uani 1 1 d . . .
C20 C -0.7499(3) -0.1913(4) 0.4375(2) 0.0516(14) Uani 1 1 d . . .
H20A H -0.7280 -0.2197 0.4646 0.062 Uiso 1 1 calc R . .
C21 C -0.8305(4) -0.1901(4) 0.4307(3) 0.0670(18) Uani 1 1 d . . .
H21A H -0.8631 -0.2179 0.4534 0.080 Uiso 1 1 calc R . .
C22 C -0.8628(3) -0.1482(4) 0.3907(3) 0.0625(17) Uani 1 1 d . . .
H22A H -0.9169 -0.1493 0.3858 0.075 Uiso 1 1 calc R . .
C23 C -0.8155(3) -0.1049(4) 0.3580(2) 0.0551(15) Uani 1 1 d . . .
H23A H -0.8377 -0.0754 0.3314 0.066 Uiso 1 1 calc R . .
C24 C -0.7349(3) -0.1045(3) 0.36432(19) 0.0438(13) Uani 1 1 d . . .
H24A H -0.7030 -0.0740 0.3423 0.053 Uiso 1 1 calc R . .
C25 C -0.5750(3) -0.0895(3) 0.46549(18) 0.0439(13) Uani 1 1 d . . .
H25A H -0.5192 -0.0904 0.4709 0.066 Uiso 1 1 calc R . .
H25B H -0.6012 -0.1143 0.4936 0.066 Uiso 1 1 calc R . .
H25C H -0.5921 -0.0300 0.4609 0.066 Uiso 1 1 calc R . .
C26 C -0.5081(3) -0.0212(3) 0.37018(19) 0.0387(12) Uani 1 1 d . . .
H26A H -0.4677 -0.0179 0.3450 0.046 Uiso 1 1 calc R . .
H26B H -0.4820 -0.0201 0.4020 0.046 Uiso 1 1 calc R . .
C27 C -0.5602(3) 0.0598(3) 0.3660(2) 0.0428(12) Uani 1 1 d . . .
H27A H -0.5846 0.0619 0.3337 0.051 Uiso 1 1 calc R . .
H27B H -0.6014 0.0577 0.3907 0.051 Uiso 1 1 calc R . .
C28 C -0.5096(3) 0.1404(3) 0.37374(19) 0.0391(12) Uani 1 1 d . . .
C29 C -0.5019(3) 0.1781(4) 0.4197(2) 0.0476(13) Uani 1 1 d . . .
H29A H -0.5310 0.1565 0.4460 0.057 Uiso 1 1 calc R . .
C30 C -0.4514(4) 0.2475(4) 0.4268(2) 0.0568(16) Uani 1 1 d . . .
H30A H -0.4456 0.2710 0.4582 0.068 Uiso 1 1 calc R . .
C31 C -0.4097(4) 0.2823(4) 0.3887(3) 0.0636(17) Uani 1 1 d . . .
H31A H -0.3773 0.3307 0.3937 0.076 Uiso 1 1 calc R . .
C32 C -0.4164(4) 0.2445(4) 0.3424(3) 0.0620(17) Uani 1 1 d . . .
H32A H -0.3880 0.2672 0.3160 0.074 Uiso 1 1 calc R . .
C33 C -0.4649(3) 0.1737(4) 0.3356(2) 0.0514(14) Uani 1 1 d . . .
H33A H -0.4678 0.1476 0.3046 0.062 Uiso 1 1 calc R . .
S1 S -0.19488(8) 0.39857(10) 0.47963(5) 0.0491(3) Uani 1 1 d . . .
O1 O -0.2283(3) 0.3186(3) 0.46311(18) 0.0889(15) Uani 1 1 d . . .
O2 O -0.2062(3) 0.4205(3) 0.53010(16) 0.0818(14) Uani 1 1 d . . .
O3 O -0.1169(2) 0.4143(3) 0.46348(17) 0.0751(13) Uani 1 1 d . . .
F1 F -0.2287(4) 0.5606(3) 0.4580(2) 0.139(2) Uani 1 1 d . . .
F2 F -0.2454(4) 0.4702(3) 0.39958(19) 0.153(3) Uani 1 1 d . . .
F3 F -0.3250(3) 0.4732(5) 0.4567(3) 0.180(3) Uani 1 1 d . . .
C01 C -0.2495(5) 0.4808(5) 0.4468(3) 0.087(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P2 2.2203(13) . ?
Au1 Cl1 2.2732(16) . ?
P1 N1 1.665(4) . ?
P1 C25 1.771(5) . ?
P1 C13 1.786(5) . ?
P1 C19 1.788(5) . ?
P2 N1 1.714(4) . ?
P2 C7 1.811(5) . ?
P2 C1 1.813(5) . ?
N1 C26 1.496(6) . ?
C1 C2 1.368(7) . ?
C1 C6 1.380(7) . ?
C2 C3 1.374(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.366(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.380(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.371(7) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.385(7) . ?
C7 C12 1.392(7) . ?
C8 C9 1.374(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.383(10) . ?
C9 H9A 0.9300 . ?
C10 C11 1.357(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.385(8) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.384(7) . ?
C13 C14 1.403(7) . ?
C14 C15 1.372(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.368(10) . ?
C15 H15A 0.9300 . ?
C16 C17 1.348(9) . ?
C16 H16A 0.9300 . ?
C17 C18 1.389(8) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C24 1.371(7) . ?
C19 C20 1.398(7) . ?
C20 C21 1.385(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.374(8) . ?
C21 H21A 0.9300 . ?
C22 C23 1.366(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.383(7) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.524(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.513(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.378(7) . ?
C28 C33 1.381(7) . ?
C29 C30 1.375(8) . ?
C29 H29A 0.9300 . ?
C30 C31 1.360(8) . ?
C30 H30A 0.9300 . ?
C31 C32 1.386(9) . ?
C31 H31A 0.9300 . ?
C32 C33 1.370(8) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
S1 O1 1.417(4) . ?
S1 O3 1.418(4) . ?
S1 O2 1.422(4) . ?
S1 C01 1.796(7) . ?
F1 C01 1.302(8) . ?
F2 C01 1.292(9) . ?
F3 C01 1.317(10) . ?

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 Au1 Cl1 174.56(7) . . ?
N1 P1 C25 107.5(2) . . ?
N1 P1 C13 111.0(2) . . ?
C25 P1 C13 107.6(2) . . ?
N1 P1 C19 111.4(2) . . ?
C25 P1 C19 108.6(2) . . ?
C13 P1 C19 110.5(2) . . ?
N1 P2 C7 107.3(2) . . ?
N1 P2 C1 106.3(2) . . ?
C7 P2 C1 106.2(2) . . ?
N1 P2 Au1 113.47(14) . . ?
C7 P2 Au1 112.09(17) . . ?
C1 P2 Au1 111.01(17) . . ?
C26 N1 P1 121.2(3) . . ?
C26 N1 P2 117.3(3) . . ?
P1 N1 P2 121.4(2) . . ?
C2 C1 C6 119.4(5) . . ?
C2 C1 P2 117.7(4) . . ?
C6 C1 P2 122.6(4) . . ?
C1 C2 C3 121.0(6) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 120.1(6) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C1 119.9(5) . . ?
C5 C6 H6A 120.0 . . ?
C1 C6 H6A 120.0 . . ?
C8 C7 C12 119.2(5) . . ?
C8 C7 P2 118.3(4) . . ?
C12 C7 P2 122.4(4) . . ?
C9 C8 C7 120.0(5) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 120.9(6) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
C11 C10 C9 119.1(6) . . ?
C11 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?
C10 C11 C12 121.5(6) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C11 C12 C7 119.3(6) . . ?
C11 C12 H12A 120.3 . . ?
C7 C12 H12A 120.3 . . ?
C18 C13 C14 118.4(5) . . ?
C18 C13 P1 123.7(4) . . ?
C14 C13 P1 117.8(4) . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C17 C16 C15 120.3(6) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C16 C17 C18 120.6(6) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C13 C18 C17 120.0(6) . . ?
C13 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C24 C19 C20 120.0(5) . . ?
C24 C19 P1 121.6(4) . . ?
C20 C19 P1 118.3(4) . . ?
C21 C20 C19 118.9(5) . . ?
C21 C20 H20A 120.5 . . ?
C19 C20 H20A 120.5 . . ?
C22 C21 C20 120.5(6) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 120.4(5) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C19 C24 C23 120.0(5) . . ?
C19 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 115.0(4) . . ?
N1 C26 H26A 108.5 . . ?
C27 C26 H26A 108.5 . . ?
N1 C26 H26B 108.5 . . ?
C27 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C28 C27 C26 108.3(4) . . ?
C28 C27 H27A 110.0 . . ?
C26 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
C26 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
C29 C28 C33 118.2(5) . . ?
C29 C28 C27 121.1(5) . . ?
C33 C28 C27 120.5(5) . . ?
C30 C29 C28 120.4(5) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
C31 C30 C29 121.2(6) . . ?
C31 C30 H30A 119.4 . . ?
C29 C30 H30A 119.4 . . ?
C30 C31 C32 118.9(6) . . ?
C30 C31 H31A 120.5 . . ?
C32 C31 H31A 120.5 . . ?
C33 C32 C31 119.9(6) . . ?
C33 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C32 C33 C28 121.3(6) . . ?
C32 C33 H33A 119.4 . . ?
C28 C33 H33A 119.4 . . ?
O1 S1 O3 115.0(3) . . ?
O1 S1 O2 116.9(3) . . ?
O3 S1 O2 112.6(3) . . ?
O1 S1 C01 103.6(3) . . ?
O3 S1 C01 102.3(4) . . ?
O2 S1 C01 104.1(4) . . ?
F2 C01 F1 109.5(8) . . ?
F2 C01 F3 104.2(7) . . ?
F1 C01 F3 107.5(8) . . ?
F2 C01 S1 112.1(6) . . ?
F1 C01 S1 113.1(5) . . ?
F3 C01 S1 110.0(7) . . ?

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
Cl1 Au1 P2 N1 -169.0(5) . . . . ?
Cl1 Au1 P2 C7 69.3(6) . . . . ?
Cl1 Au1 P2 C1 -49.3(6) . . . . ?
C25 P1 N1 C26 -8.6(4) . . . . ?
C13 P1 N1 C26 -126.0(4) . . . . ?
C19 P1 N1 C26 110.4(4) . . . . ?
C25 P1 N1 P2 167.7(3) . . . . ?
C13 P1 N1 P2 50.2(3) . . . . ?
C19 P1 N1 P2 -73.3(3) . . . . ?
C7 P2 N1 C26 -49.1(4) . . . . ?
C1 P2 N1 C26 64.3(4) . . . . ?
Au1 P2 N1 C26 -173.4(3) . . . . ?
C7 P2 N1 P1 134.5(3) . . . . ?
C1 P2 N1 P1 -112.2(3) . . . . ?
Au1 P2 N1 P1 10.2(3) . . . . ?
N1 P2 C1 C2 -172.6(4) . . . . ?
C7 P2 C1 C2 -58.6(5) . . . . ?
Au1 P2 C1 C2 63.5(5) . . . . ?
N1 P2 C1 C6 14.0(5) . . . . ?
C7 P2 C1 C6 128.0(5) . . . . ?
Au1 P2 C1 C6 -109.9(4) . . . . ?
C6 C1 C2 C3 2.0(9) . . . . ?
P2 C1 C2 C3 -171.6(5) . . . . ?
C1 C2 C3 C4 -0.1(10) . . . . ?
C2 C3 C4 C5 -1.7(11) . . . . ?
C3 C4 C5 C6 1.5(10) . . . . ?
C4 C5 C6 C1 0.5(10) . . . . ?
C2 C1 C6 C5 -2.2(9) . . . . ?
P2 C1 C6 C5 171.1(5) . . . . ?
N1 P2 C7 C8 -93.2(4) . . . . ?
C1 P2 C7 C8 153.4(4) . . . . ?
Au1 P2 C7 C8 32.0(4) . . . . ?
N1 P2 C7 C12 90.1(5) . . . . ?
C1 P2 C7 C12 -23.3(5) . . . . ?
Au1 P2 C7 C12 -144.7(4) . . . . ?
C12 C7 C8 C9 -2.2(8) . . . . ?
P2 C7 C8 C9 -179.0(4) . . . . ?
C7 C8 C9 C10 1.9(9) . . . . ?
C8 C9 C10 C11 -0.4(10) . . . . ?
C9 C10 C11 C12 -0.8(11) . . . . ?
C10 C11 C12 C7 0.5(10) . . . . ?
C8 C7 C12 C11 1.0(8) . . . . ?
P2 C7 C12 C11 177.7(5) . . . . ?
N1 P1 C13 C18 -117.1(5) . . . . ?
C25 P1 C13 C18 125.4(5) . . . . ?
C19 P1 C13 C18 7.0(5) . . . . ?
N1 P1 C13 C14 64.9(5) . . . . ?
C25 P1 C13 C14 -52.5(5) . . . . ?
C19 P1 C13 C14 -171.0(4) . . . . ?
C18 C13 C14 C15 2.3(8) . . . . ?
P1 C13 C14 C15 -179.6(5) . . . . ?
C13 C14 C15 C16 -1.3(9) . . . . ?
C14 C15 C16 C17 -1.0(11) . . . . ?
C15 C16 C17 C18 2.3(11) . . . . ?
C14 C13 C18 C17 -1.0(8) . . . . ?
P1 C13 C18 C17 -179.0(5) . . . . ?
C16 C17 C18 C13 -1.3(10) . . . . ?
N1 P1 C19 C24 -8.0(5) . . . . ?
C25 P1 C19 C24 110.3(4) . . . . ?
C13 P1 C19 C24 -131.8(4) . . . . ?
N1 P1 C19 C20 174.4(4) . . . . ?
C25 P1 C19 C20 -67.3(5) . . . . ?
C13 P1 C19 C20 50.6(5) . . . . ?
C24 C19 C20 C21 2.7(8) . . . . ?
P1 C19 C20 C21 -179.7(5) . . . . ?
C19 C20 C21 C22 0.0(9) . . . . ?
C20 C21 C22 C23 -2.1(10) . . . . ?
C21 C22 C23 C24 1.4(10) . . . . ?
C20 C19 C24 C23 -3.3(8) . . . . ?
P1 C19 C24 C23 179.2(4) . . . . ?
C22 C23 C24 C19 1.2(9) . . . . ?
P1 N1 C26 C27 -81.6(5) . . . . ?
P2 N1 C26 C27 102.0(4) . . . . ?
N1 C26 C27 C28 178.2(4) . . . . ?
C26 C27 C28 C29 -93.7(6) . . . . ?
C26 C27 C28 C33 81.1(6) . . . . ?
C33 C28 C29 C30 0.5(8) . . . . ?
C27 C28 C29 C30 175.4(5) . . . . ?
C28 C29 C30 C31 2.1(9) . . . . ?
C29 C30 C31 C32 -2.6(9) . . . . ?
C30 C31 C32 C33 0.6(9) . . . . ?
C31 C32 C33 C28 2.0(9) . . . . ?
C29 C28 C33 C32 -2.5(8) . . . . ?
C27 C28 C33 C32 -177.5(5) . . . . ?
O1 S1 C01 F2 -57.3(7) . . . . ?
O3 S1 C01 F2 62.6(7) . . . . ?
O2 S1 C01 F2 -180.0(6) . . . . ?
O1 S1 C01 F1 178.3(7) . . . . ?
O3 S1 C01 F1 -61.8(8) . . . . ?
O2 S1 C01 F1 55.7(8) . . . . ?
O1 S1 C01 F3 58.1(7) . . . . ?
O3 S1 C01 F3 178.0(6) . . . . ?
O2 S1 C01 F3 -64.5(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         0.781
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.087
####################################################################### 
# 
# 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 1055592'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H30 Au Cl F3 N O4 P2 S'
_chemical_formula_weight         839.96

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   18.0468(4)
_cell_length_b                   13.1909(3)
_cell_length_c                   14.8731(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.0830(10)
_cell_angle_gamma                90.00
_cell_volume                     3280.86(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(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          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_absorpt_coefficient_mu    4.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2388
_exptl_absorpt_correction_T_max  0.6215
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37403
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5778
_reflns_number_gt                4733
_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)+(0.0784P)²+11.5182P] 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         5778
_refine_ls_number_parameters     379
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1386
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.878033(17) 0.97588(2) 1.05514(2) 0.05493(14) Uani 1 1 d . . .
P1 P 0.78426(11) 0.89385(14) 0.93553(14) 0.0508(4) Uani 1 1 d . . .
P2 P 0.72569(11) 1.09093(14) 0.84483(14) 0.0500(4) Uani 1 1 d . . .
Cl1 Cl 0.97254(14) 1.0549(2) 1.18377(18) 0.0834(7) Uani 1 1 d . . .
O1 O 0.7730(5) 1.0377(5) 0.6641(5) 0.088(2) Uani 1 1 d . . .
N1 N 0.7428(4) 0.9675(4) 0.8328(5) 0.0549(15) Uani 1 1 d . . .
C1 C 0.7037(5) 0.8515(6) 0.9698(6) 0.0596(19) Uani 1 1 d . . .
C2 C 0.7151(6) 0.8514(7) 1.0675(7) 0.074(2) Uani 1 1 d . . .
H2A H 0.7638 0.8726 1.1133 0.089 Uiso 1 1 calc R . .
C3 C 0.6557(7) 0.8205(9) 1.0970(9) 0.092(3) Uani 1 1 d . . .
H3A H 0.6640 0.8221 1.1626 0.110 Uiso 1 1 calc R . .
C4 C 0.5848(8) 0.7876(10) 1.0315(12) 0.107(4) Uani 1 1 d . . .
H4A H 0.5450 0.7651 1.0523 0.129 Uiso 1 1 calc R . .
C5 C 0.5722(6) 0.7876(9) 0.9363(12) 0.108(4) Uani 1 1 d . . .
H5A H 0.5232 0.7653 0.8920 0.129 Uiso 1 1 calc R . .
C6 C 0.6296(5) 0.8196(8) 0.9027(8) 0.083(3) Uani 1 1 d . . .
H6A H 0.6194 0.8200 0.8366 0.100 Uiso 1 1 calc R . .
C7 C 0.8223(5) 0.7840(6) 0.8943(6) 0.0594(19) Uani 1 1 d . . .
C8 C 0.7816(6) 0.6917(6) 0.8742(7) 0.076(2) Uani 1 1 d . . .
H8A H 0.7334 0.6843 0.8826 0.091 Uiso 1 1 calc R . .
C9 C 0.8140(8) 0.6105(8) 0.8414(8) 0.094(3) Uani 1 1 d . . .
H9A H 0.7872 0.5487 0.8278 0.113 Uiso 1 1 calc R . .
C10 C 0.8838(8) 0.6209(9) 0.8293(8) 0.099(4) Uani 1 1 d . . .
H10A H 0.9044 0.5666 0.8063 0.118 Uiso 1 1 calc R . .
C11 C 0.9249(7) 0.7109(8) 0.8507(8) 0.087(3) Uani 1 1 d . . .
H11A H 0.9735 0.7166 0.8430 0.104 Uiso 1 1 calc R . .
C12 C 0.8949(5) 0.7926(7) 0.8833(6) 0.072(2) Uani 1 1 d . . .
H12A H 0.9231 0.8533 0.8978 0.086 Uiso 1 1 calc R . .
C13 C 0.8117(4) 1.1681(6) 0.8637(5) 0.0519(17) Uani 1 1 d . . .
C14 C 0.8821(5) 1.1294(7) 0.8591(6) 0.065(2) Uani 1 1 d . . .
H14A H 0.8873 1.0608 0.8486 0.078 Uiso 1 1 calc R . .
C15 C 0.9446(6) 1.1972(8) 0.8709(8) 0.083(3) Uani 1 1 d . . .
H15A H 0.9917 1.1732 0.8669 0.099 Uiso 1 1 calc R . .
C16 C 0.9383(6) 1.2973(8) 0.8881(8) 0.089(3) Uani 1 1 d . . .
H16A H 0.9811 1.3406 0.8966 0.107 Uiso 1 1 calc R . .
C17 C 0.8696(6) 1.3342(7) 0.8927(8) 0.083(3) Uani 1 1 d . . .
H17A H 0.8658 1.4029 0.9044 0.100 Uiso 1 1 calc R . .
C18 C 0.8050(6) 1.2708(6) 0.8802(7) 0.069(2) Uani 1 1 d . . .
H18A H 0.7579 1.2968 0.8827 0.083 Uiso 1 1 calc R . .
C19 C 0.6980(5) 1.1078(6) 0.9478(6) 0.0569(18) Uani 1 1 d . . .
C20 C 0.7509(6) 1.1467(7) 1.0339(6) 0.069(2) Uani 1 1 d . . .
H20A H 0.8011 1.1689 1.0384 0.082 Uiso 1 1 calc R . .
C21 C 0.7294(9) 1.1528(9) 1.1135(9) 0.105(4) Uani 1 1 d . . .
H21A H 0.7653 1.1787 1.1718 0.127 Uiso 1 1 calc R . .
C22 C 0.6564(13) 1.1214(10) 1.1070(13) 0.132(6) Uani 1 1 d . . .
H22A H 0.6426 1.1253 1.1612 0.158 Uiso 1 1 calc R . .
C23 C 0.6019(9) 1.0835(9) 1.0210(13) 0.114(5) Uani 1 1 d . . .
H23A H 0.5518 1.0620 1.0177 0.136 Uiso 1 1 calc R . .
C24 C 0.6217(6) 1.0773(8) 0.9389(9) 0.085(3) Uani 1 1 d . . .
H24A H 0.5850 1.0536 0.8801 0.101 Uiso 1 1 calc R . .
C25 C 0.6467(5) 1.1333(7) 0.7396(6) 0.075(2) Uani 1 1 d . . .
H25A H 0.6612 1.1246 0.6842 0.112 Uiso 1 1 calc R . .
H25B H 0.6366 1.2037 0.7466 0.112 Uiso 1 1 calc R . .
H25C H 0.5994 1.0946 0.7307 0.112 Uiso 1 1 calc R . .
C26 C 0.7124(6) 0.9196(7) 0.7338(6) 0.072(2) Uani 1 1 d . . .
H26A H 0.6606 0.9484 0.6957 0.087 Uiso 1 1 calc R . .
H26B H 0.7051 0.8476 0.7406 0.087 Uiso 1 1 calc R . .
C27 C 0.7676(8) 0.9343(8) 0.6802(7) 0.090(3) Uani 1 1 d . . .
H27A H 0.8201 0.9074 0.7181 0.108 Uiso 1 1 calc R . .
H27B H 0.7470 0.8985 0.6187 0.108 Uiso 1 1 calc R . .
C28 C 0.8272(9) 1.0565(12) 0.6134(10) 0.125(5) Uani 1 1 d . . .
H28A H 0.8301 1.1280 0.6033 0.188 Uiso 1 1 calc R . .
H28B H 0.8075 1.0225 0.5518 0.188 Uiso 1 1 calc R . .
H28C H 0.8795 1.0313 0.6517 0.188 Uiso 1 1 calc R . .
S1 S 0.5753(4) 1.0578(5) 1.3178(3) 0.197(3) Uani 1 1 d DU . .
O01 O 0.6587(10) 1.035(3) 1.363(3) 0.46(2) Uani 1 1 d DU . .
O02 O 0.5397(8) 0.9815(8) 1.2525(9) 0.157(3) Uani 1 1 d DU . .
O03 O 0.5938(7) 1.1528(7) 1.2911(8) 0.148(3) Uani 1 1 d DU . .
F3 F 0.6112(7) 1.1281(9) 1.4883(9) 0.193(4) Uani 1 1 d DU . .
F2 F 0.5939(13) 0.9668(11) 1.4701(16) 0.290(8) Uani 1 1 d DU . .
F1 F 0.4886(10) 1.070(2) 1.4104(16) 0.748(19) Uani 1 1 d DU . .
C01 C 0.5658(9) 1.0565(11) 1.4335(6) 0.326(7) Uani 1 1 d DU . .


_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 2.222(2) . ?
Au1 Cl1 2.281(2) . ?
P1 N1 1.726(6) . ?
P1 C1 1.801(8) . ?
P1 C7 1.806(8) . ?
P2 N1 1.679(6) . ?
P2 C25 1.765(8) . ?
P2 C13 1.787(8) . ?
P2 C19 1.795(8) . ?
O1 C27 1.395(13) . ?
O1 C28 1.464(15) . ?
N1 C26 1.503(10) . ?
C1 C2 1.388(13) . ?
C1 C6 1.400(12) . ?
C2 C3 1.364(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.356(17) . ?
C3 H3A 0.9300 . ?
C4 C5 1.347(18) . ?
C4 H4A 0.9300 . ?
C5 C6 1.375(16) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.385(12) . ?
C7 C8 1.395(12) . ?
C8 C9 1.393(14) . ?
C8 H8A 0.9300 . ?
C9 C10 1.343(17) . ?
C9 H9A 0.9300 . ?
C10 C11 1.373(16) . ?
C10 H10A 0.9300 . ?
C11 C12 1.373(13) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.390(11) . ?
C13 C14 1.395(11) . ?
C14 C15 1.398(13) . ?
C14 H14A 0.9300 . ?
C15 C16 1.357(15) . ?
C15 H15A 0.9300 . ?
C16 C17 1.358(15) . ?
C16 H16A 0.9300 . ?
C17 C18 1.390(13) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.376(12) . ?
C19 C24 1.393(12) . ?
C20 C21 1.380(13) . ?
C20 H20A 0.9300 . ?
C21 C22 1.35(2) . ?
C21 H21A 0.9300 . ?
C22 C23 1.38(2) . ?
C22 H22A 0.9300 . ?
C23 C24 1.398(17) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.504(15) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
S1 O02 1.379(8) . ?
S1 O03 1.393(8) . ?
S1 O01 1.432(10) . ?
S1 C01 1.792(5) . ?
F3 C01 1.313(5) . ?
F2 C01 1.321(5) . ?
F1 C01 1.316(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 176.90(9) . . ?
N1 P1 C1 107.3(4) . . ?
N1 P1 C7 104.2(3) . . ?
C1 P1 C7 107.3(4) . . ?
N1 P1 Au1 112.4(2) . . ?
C1 P1 Au1 112.2(3) . . ?
C7 P1 Au1 113.0(3) . . ?
N1 P2 C25 109.4(4) . . ?
N1 P2 C13 112.7(4) . . ?
C25 P2 C13 108.8(4) . . ?
N1 P2 C19 109.4(4) . . ?
C25 P2 C19 109.1(4) . . ?
C13 P2 C19 107.4(4) . . ?
C27 O1 C28 111.0(9) . . ?
C26 N1 P2 119.9(5) . . ?
C26 N1 P1 120.5(5) . . ?
P2 N1 P1 119.2(4) . . ?
C2 C1 C6 118.1(8) . . ?
C2 C1 P1 118.6(7) . . ?
C6 C1 P1 123.2(7) . . ?
C3 C2 C1 120.8(10) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C4 C3 C2 120.5(12) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C5 C4 C3 119.7(11) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 122.0(11) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C5 C6 C1 118.8(11) . . ?
C5 C6 H6A 120.6 . . ?
C1 C6 H6A 120.6 . . ?
C12 C7 C8 119.3(8) . . ?
C12 C7 P1 118.1(7) . . ?
C8 C7 P1 122.5(7) . . ?
C9 C8 C7 119.4(10) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C10 C9 C8 120.4(11) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C9 C10 C11 120.6(10) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C10 C11 C12 120.6(10) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C7 119.6(10) . . ?
C11 C12 H12A 120.2 . . ?
C7 C12 H12A 120.2 . . ?
C18 C13 C14 120.4(8) . . ?
C18 C13 P2 117.1(6) . . ?
C14 C13 P2 122.5(6) . . ?
C13 C14 C15 117.9(8) . . ?
C13 C14 H14A 121.1 . . ?
C15 C14 H14A 121.1 . . ?
C16 C15 C14 121.6(9) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C17 120.1(9) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C16 C17 C18 120.9(9) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C17 C18 C13 119.1(9) . . ?
C17 C18 H18A 120.4 . . ?
C13 C18 H18A 120.4 . . ?
C20 C19 C24 120.7(8) . . ?
C20 C19 P2 121.5(6) . . ?
C24 C19 P2 117.8(7) . . ?
C19 C20 C21 120.0(10) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C22 C21 C20 120.1(13) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C23 121.0(12) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C22 C23 C24 120.2(12) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C19 C24 C23 117.9(12) . . ?
C19 C24 H24A 121.0 . . ?
C23 C24 H24A 121.0 . . ?
P2 C25 H25A 109.5 . . ?
P2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 113.3(8) . . ?
N1 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
N1 C26 H26B 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
O1 C27 C26 108.7(8) . . ?
O1 C27 H27A 110.0 . . ?
C26 C27 H27A 110.0 . . ?
O1 C27 H27B 110.0 . . ?
C26 C27 H27B 110.0 . . ?
H27A C27 H27B 108.3 . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O02 S1 O03 123.6(8) . . ?
O02 S1 O01 107.6(19) . . ?
O03 S1 O01 90.2(17) . . ?
O02 S1 C01 118.8(8) . . ?
O03 S1 C01 113.7(8) . . ?
O01 S1 C01 90.8(19) . . ?
F3 C01 F1 114.5(11) . . ?
F3 C01 F2 109.5(9) . . ?
F1 C01 F2 115.9(11) . . ?
F3 C01 S1 109.1(9) . . ?
F1 C01 S1 102.8(7) . . ?
F2 C01 S1 104.1(13) . . ?

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
Cl1 Au1 P1 N1 150.1(16) . . . . ?
Cl1 Au1 P1 C1 29.1(17) . . . . ?
Cl1 Au1 P1 C7 -92.3(16) . . . . ?
C25 P2 N1 C26 18.4(8) . . . . ?
C13 P2 N1 C26 -102.8(7) . . . . ?
C19 P2 N1 C26 137.8(7) . . . . ?
C25 P2 N1 P1 -153.7(5) . . . . ?
C13 P2 N1 P1 85.1(5) . . . . ?
C19 P2 N1 P1 -34.3(6) . . . . ?
C1 P1 N1 C26 -87.2(7) . . . . ?
C7 P1 N1 C26 26.4(8) . . . . ?
Au1 P1 N1 C26 149.0(6) . . . . ?
C1 P1 N1 P2 84.8(5) . . . . ?
C7 P1 N1 P2 -161.6(5) . . . . ?
Au1 P1 N1 P2 -38.9(5) . . . . ?
N1 P1 C1 C2 -138.6(7) . . . . ?
C7 P1 C1 C2 109.9(7) . . . . ?
Au1 P1 C1 C2 -14.7(7) . . . . ?
N1 P1 C1 C6 40.7(8) . . . . ?
C7 P1 C1 C6 -70.7(8) . . . . ?
Au1 P1 C1 C6 164.6(7) . . . . ?
C6 C1 C2 C3 0.3(14) . . . . ?
P1 C1 C2 C3 179.6(8) . . . . ?
C1 C2 C3 C4 1.2(16) . . . . ?
C2 C3 C4 C5 -1.5(19) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C1 1.0(18) . . . . ?
C2 C1 C6 C5 -1.3(14) . . . . ?
P1 C1 C6 C5 179.3(8) . . . . ?
N1 P1 C7 C12 79.8(7) . . . . ?
C1 P1 C7 C12 -166.6(7) . . . . ?
Au1 P1 C7 C12 -42.5(7) . . . . ?
N1 P1 C7 C8 -100.7(8) . . . . ?
C1 P1 C7 C8 12.9(8) . . . . ?
Au1 P1 C7 C8 137.0(7) . . . . ?
C12 C7 C8 C9 -1.3(14) . . . . ?
P1 C7 C8 C9 179.1(8) . . . . ?
C7 C8 C9 C10 0.1(16) . . . . ?
C8 C9 C10 C11 1.2(18) . . . . ?
C9 C10 C11 C12 -1.1(18) . . . . ?
C10 C11 C12 C7 -0.2(16) . . . . ?
C8 C7 C12 C11 1.4(13) . . . . ?
P1 C7 C12 C11 -179.0(7) . . . . ?
N1 P2 C13 C18 -176.4(6) . . . . ?
C25 P2 C13 C18 62.1(7) . . . . ?
C19 P2 C13 C18 -55.8(7) . . . . ?
N1 P2 C13 C14 5.9(8) . . . . ?
C25 P2 C13 C14 -115.6(7) . . . . ?
C19 P2 C13 C14 126.4(7) . . . . ?
C18 C13 C14 C15 -0.4(12) . . . . ?
P2 C13 C14 C15 177.3(7) . . . . ?
C13 C14 C15 C16 1.2(15) . . . . ?
C14 C15 C16 C17 -1.0(18) . . . . ?
C15 C16 C17 C18 0.1(17) . . . . ?
C16 C17 C18 C13 0.7(15) . . . . ?
C14 C13 C18 C17 -0.5(13) . . . . ?
P2 C13 C18 C17 -178.3(7) . . . . ?
N1 P2 C19 C20 104.1(7) . . . . ?
C25 P2 C19 C20 -136.3(7) . . . . ?
C13 P2 C19 C20 -18.5(8) . . . . ?
N1 P2 C19 C24 -74.0(7) . . . . ?
C25 P2 C19 C24 45.6(8) . . . . ?
C13 P2 C19 C24 163.4(7) . . . . ?
C24 C19 C20 C21 2.1(13) . . . . ?
P2 C19 C20 C21 -176.0(7) . . . . ?
C19 C20 C21 C22 -0.5(16) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C20 C19 C24 C23 -2.7(14) . . . . ?
P2 C19 C24 C23 175.5(8) . . . . ?
C22 C23 C24 C19 1.7(17) . . . . ?
P2 N1 C26 C27 84.2(9) . . . . ?
P1 N1 C26 C27 -103.8(8) . . . . ?
C28 O1 C27 C26 179.0(9) . . . . ?
N1 C26 C27 O1 -63.2(10) . . . . ?
O02 S1 C01 F3 172.8(11) . . . . ?
O03 S1 C01 F3 -28.3(13) . . . . ?
O01 S1 C01 F3 62.2(19) . . . . ?
O02 S1 C01 F1 -65.3(14) . . . . ?
O03 S1 C01 F1 93.6(14) . . . . ?
O01 S1 C01 F1 -175.9(19) . . . . ?
O02 S1 C01 F2 55.9(12) . . . . ?
O03 S1 C01 F2 -145.2(11) . . . . ?
O01 S1 C01 F2 -54.7(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.608
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.128
