# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_s38_3f
_database_code_depnum_ccdc_archive 'CCDC 1495007'
_audit_update_record             
;
2016-07-20 deposited with the CCDC.
2016-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'dichloro(1,5-bis(p-tolyl)-3,7-bis(pyridine-2-yl)-1,5-diaza-3,7-diphosphacyclooctane)gold(I) dimethylsulfoxyde solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H30 Au2 Cl2 N4 P2, C2 H6 O S'
_chemical_formula_sum            'C60 H72 Au4 Cl4 N8 O2 P4 S2'
_chemical_formula_weight         2054.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_Int_Tables_number      13

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z


_cell_length_a                   8.9621(12)
_cell_length_b                   10.9006(15)
_cell_length_c                   17.225(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.285(2)
_cell_angle_gamma                90.00
_cell_volume                     1669.2(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5106
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.44


_exptl_crystal_description       plates
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980
_exptl_absorpt_coefficient_mu    9.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12508
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3289
_reflns_number_gt                2765
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0453P)²+2.6967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3289
_refine_ls_number_parameters     197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0918
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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 0.28883(3) 0.66155(2) 0.822532(15) 0.02675(11) Uani 1 1 d . . .
P1 P 0.23184(17) 0.46456(14) 0.80531(9) 0.0185(3) Uani 1 1 d . . .
Cl1 Cl 0.3484(2) 0.86172(17) 0.85100(14) 0.0479(5) Uani 1 1 d . . .
C7 C 0.1867(7) 0.4065(6) 0.7047(4) 0.0213(13) Uani 1 1 d . . .
H7A H 0.2765 0.4110 0.6788 0.026 Uiso 1 1 calc R . .
H7B H 0.1585 0.3208 0.7070 0.026 Uiso 1 1 calc R . .
C9 C 0.2402(7) 0.6305(6) 0.6229(4) 0.0258(14) Uani 1 1 d . . .
H9 H 0.3177 0.5952 0.6565 0.031 Uiso 1 1 calc R . .
N1 N 0.0661(5) 0.4727(5) 0.6578(3) 0.0195(11) Uani 1 1 d . . .
C2 C 0.3790(6) 0.3608(6) 0.8500(4) 0.0228(14) Uani 1 1 d . . .
C5 C 0.4909(12) 0.1680(7) 0.8631(9) 0.080(4) Uani 1 1 d . . .
H5 H 0.5005 0.0877 0.8463 0.096 Uiso 1 1 calc R . .
C4 C 0.5806(10) 0.2098(11) 0.9293(7) 0.071(4) Uani 1 1 d . . .
H4 H 0.6503 0.1579 0.9572 0.085 Uiso 1 1 calc R . .
N2 N 0.4672(7) 0.4046(7) 0.9143(4) 0.0449(17) Uani 1 1 d . . .
C6 C 0.3877(8) 0.2455(7) 0.8222(5) 0.042(2) Uani 1 1 d . . .
H6 H 0.3268 0.2195 0.7774 0.050 Uiso 1 1 calc R . .
C3 C 0.5655(10) 0.3252(10) 0.9524(5) 0.058(3) Uani 1 1 d . . .
H3 H 0.6258 0.3522 0.9971 0.070 Uiso 1 1 calc R . .
C8 C 0.0981(6) 0.5779(6) 0.6160(3) 0.0179(12) Uani 1 1 d . . .
C1 C -0.0769(6) 0.4102(6) 0.6421(4) 0.0209(13) Uani 1 1 d . . .
H1A H -0.0603 0.3240 0.6544 0.025 Uiso 1 1 calc R . .
H1B H -0.1101 0.4159 0.5864 0.025 Uiso 1 1 calc R . .
C12 C 0.0176(7) 0.7386(6) 0.5227(4) 0.0256(14) Uani 1 1 d . . .
H12 H -0.0593 0.7755 0.4894 0.031 Uiso 1 1 calc R . .
C13 C -0.0150(7) 0.6339(6) 0.5631(4) 0.0255(14) Uani 1 1 d . . .
H13 H -0.1113 0.6006 0.5555 0.031 Uiso 1 1 calc R . .
C11 C 0.1607(7) 0.7909(6) 0.5299(4) 0.0259(14) Uani 1 1 d . . .
C10 C 0.2692(7) 0.7341(6) 0.5809(4) 0.0249(14) Uani 1 1 d . . .
H10 H 0.3659 0.7665 0.5875 0.030 Uiso 1 1 calc R . .
C14 C 0.1937(8) 0.9029(7) 0.4837(4) 0.0362(17) Uani 1 1 d . . .
H14A H 0.1660 0.8874 0.4289 0.054 Uiso 1 1 calc R . .
H14B H 0.2992 0.9213 0.4933 0.054 Uiso 1 1 calc R . .
H14C H 0.1370 0.9712 0.4994 0.054 Uiso 1 1 calc R . .
S50 S 0.0647(4) 1.0519(3) 0.77048(19) 0.0281(7) Uani 0.50 1 d P A -1
C50 C 0.0713(12) 0.9564(9) 0.6875(5) 0.071(3) Uani 1 1 d . A -1
H50A H 0.1674 0.9650 0.6690 0.106 Uiso 1 1 calc R A -1
H50B H -0.0067 0.9802 0.6469 0.106 Uiso 1 1 calc R A -1
H50C H 0.0568 0.8725 0.7018 0.106 Uiso 1 1 calc R A -1
O50 O 0.0000 1.1586(7) 0.7500 0.084(4) Uani 1 2 d S . .


_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 2.2184(16) . ?
Au1 Cl1 2.2847(19) . ?
P1 C2 1.832(6) . ?
P1 C7 1.841(6) . ?
P1 C1 1.849(6) 2_556 ?
C7 N1 1.456(8) . ?
C9 C10 1.383(9) . ?
C9 C8 1.387(9) . ?
N1 C8 1.403(8) . ?
N1 C1 1.446(7) . ?
C2 C6 1.351(9) . ?
C2 N2 1.363(9) . ?
C5 C6 1.379(14) . ?
C5 C4 1.386(17) . ?
C4 C3 1.331(15) . ?
N2 C3 1.345(11) . ?
C8 C13 1.413(9) . ?
C1 P1 1.849(6) 2_556 ?
C12 C13 1.387(9) . ?
C12 C11 1.395(9) . ?
C11 C10 1.372(9) . ?
C11 C14 1.507(9) . ?
S50 O50 1.327(7) . ?
S50 C50 1.774(9) . ?
O50 S50 1.327(7) 2_556 ?

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 175.33(7) . . ?
C2 P1 C7 104.1(3) . . ?
C2 P1 C1 98.1(3) . 2_556 ?
C7 P1 C1 105.2(3) . 2_556 ?
C2 P1 Au1 113.6(2) . . ?
C7 P1 Au1 118.6(2) . . ?
C1 P1 Au1 114.8(2) 2_556 . ?
N1 C7 P1 114.3(4) . . ?
C10 C9 C8 121.6(6) . . ?
C8 N1 C1 121.6(5) . . ?
C8 N1 C7 120.2(5) . . ?
C1 N1 C7 116.6(5) . . ?
C6 C2 N2 124.2(6) . . ?
C6 C2 P1 119.7(5) . . ?
N2 C2 P1 116.0(5) . . ?
C6 C5 C4 120.1(9) . . ?
C3 C4 C5 119.1(8) . . ?
C3 N2 C2 116.6(8) . . ?
C2 C6 C5 116.9(8) . . ?
C4 C3 N2 123.2(9) . . ?
C9 C8 N1 122.6(5) . . ?
C9 C8 C13 116.9(6) . . ?
N1 C8 C13 120.5(5) . . ?
N1 C1 P1 117.4(4) . 2_556 ?
C13 C12 C11 122.7(6) . . ?
C12 C13 C8 120.0(6) . . ?
C10 C11 C12 116.2(6) . . ?
C10 C11 C14 122.2(6) . . ?
C12 C11 C14 121.6(6) . . ?
C11 C10 C9 122.5(6) . . ?
O50 S50 C50 111.0(4) . . ?
S50 O50 S50 57.6(4) 2_556 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.977
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.192

####################################################################### 
# 
# 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_s63_1
_database_code_depnum_ccdc_archive 'CCDC 1495008'
_audit_update_record             
;
2016-07-20 deposited with the CCDC.
2016-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
dichloro(1,5-bis(p-tolyl)-3,7-bis(pyridine-2-yl)-1,5-diaza-3,7-
diphosphacyclooctane)gold(I) acetonitrile solvate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H30 Au2 Cl2 N4 P2, C2 H3 N'
_chemical_formula_sum            'C30 H33 Au2 Cl2 N5 P2'
_chemical_formula_weight         990.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z


_cell_length_a                   20.270(12)
_cell_length_b                   18.845(11)
_cell_length_c                   20.136(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.588(6)
_cell_angle_gamma                90.00
_cell_volume                     6689(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6055
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.41


_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3760
_exptl_absorpt_coefficient_mu    9.046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4648
_exptl_absorpt_correction_T_max  0.7730
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21538
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.54
_reflns_number_total             6194
_reflns_number_gt                4025
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_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)+(0.1214P)²+4.8587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6194
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.2032
_refine_ls_wR_factor_gt          0.1623
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.47755(3) 0.32123(3) 0.31907(3) 0.0519(2) Uani 1 1 d . . .
Au2 Au 0.47437(3) 0.21526(3) 0.54674(3) 0.0550(2) Uani 1 1 d . . .
P1 P 0.5857(2) 0.36275(17) 0.41427(19) 0.0448(8) Uani 1 1 d . . .
Cl1 Cl 0.3606(2) 0.2850(2) 0.2233(2) 0.0680(11) Uani 1 1 d . . .
P2 P 0.5832(2) 0.27317(19) 0.6076(2) 0.0494(8) Uani 1 1 d . . .
Cl2 Cl 0.3608(3) 0.1561(2) 0.4919(2) 0.0796(12) Uani 1 1 d . . .
N1 N 0.6373(7) 0.2434(5) 0.5073(6) 0.050(3) Uani 1 1 d . . .
C8 C 0.6096(8) 0.1778(6) 0.4695(8) 0.049(3) Uani 1 1 d . . .
C7 C 0.6618(8) 0.2982(7) 0.4732(8) 0.050(3) Uani 1 1 d . . .
H7A H 0.6794 0.2758 0.4414 0.061 Uiso 1 1 calc R . .
H7B H 0.7042 0.3237 0.5135 0.061 Uiso 1 1 calc R . .
C22 C 0.4529(8) 0.4028(7) 0.4794(8) 0.050(3) Uani 1 1 d . . .
C1 C 0.5742(8) 0.4208(6) 0.4823(7) 0.047(3) Uani 1 1 d . . .
H1A H 0.6244 0.4329 0.5234 0.056 Uiso 1 1 calc R . .
H1B H 0.5505 0.4646 0.4560 0.056 Uiso 1 1 calc R . .
N3 N 0.5313(6) 0.3938(6) 0.5156(6) 0.050(3) Uani 1 1 d . . .
C27 C 0.4109(9) 0.3863(7) 0.5177(9) 0.060(4) Uani 1 1 d . . .
H27 H 0.4358 0.3673 0.5667 0.072 Uiso 1 1 calc R . .
C16 C 0.6267(9) 0.2656(8) 0.7110(7) 0.055(3) Uani 1 1 d . . .
C15 C 0.6599(8) 0.2510(7) 0.5872(7) 0.051(3) Uani 1 1 d . . .
H15A H 0.6984 0.2877 0.6089 0.061 Uiso 1 1 calc R . .
H15B H 0.6832 0.2069 0.6130 0.061 Uiso 1 1 calc R . .
C23 C 0.4120(8) 0.4312(8) 0.4069(8) 0.057(4) Uani 1 1 d . . .
H23 H 0.4369 0.4425 0.3799 0.068 Uiso 1 1 calc R . .
N4 N 0.6992(10) 0.2444(8) 0.7582(8) 0.090(5) Uani 1 1 d . . .
C21 C 0.5729(9) 0.3707(8) 0.5948(8) 0.060(4) Uani 1 1 d . . .
H21A H 0.5471 0.3884 0.6212 0.072 Uiso 1 1 calc R . .
H21B H 0.6231 0.3918 0.6188 0.072 Uiso 1 1 calc R . .
C2 C 0.6339(8) 0.4297(7) 0.3853(7) 0.048(3) Uani 1 1 d . . .
C24 C 0.3348(9) 0.4430(8) 0.3736(9) 0.069(4) Uani 1 1 d . . .
H24 H 0.3094 0.4616 0.3244 0.082 Uiso 1 1 calc R . .
C26 C 0.3357(10) 0.3982(8) 0.4832(11) 0.072(5) Uani 1 1 d . . .
H26 H 0.3102 0.3855 0.5092 0.087 Uiso 1 1 calc R . .
C6 C 0.7051(8) 0.4410(8) 0.4287(10) 0.071(5) Uani 1 1 d . . .
H6 H 0.7336 0.4132 0.4717 0.086 Uiso 1 1 calc R . .
C10 C 0.5657(9) 0.0577(8) 0.4699(9) 0.066(4) Uani 1 1 d . . .
H10 H 0.5546 0.0219 0.4946 0.079 Uiso 1 1 calc R . .
C9 C 0.5928(9) 0.1199(8) 0.5054(8) 0.061(4) Uani 1 1 d . . .
H9 H 0.6009 0.1258 0.5548 0.073 Uiso 1 1 calc R . .
C20 C 0.5809(8) 0.2832(9) 0.7357(7) 0.061(4) Uani 1 1 d . . .
H20 H 0.5318 0.2981 0.7017 0.073 Uiso 1 1 calc R . .
C13 C 0.5979(9) 0.1657(8) 0.3988(8) 0.060(4) Uani 1 1 d . . .
H13 H 0.6082 0.2016 0.3735 0.072 Uiso 1 1 calc R . .
C12 C 0.5706(10) 0.1006(9) 0.3621(9) 0.070(4) Uani 1 1 d . . .
H12 H 0.5634 0.0940 0.3132 0.084 Uiso 1 1 calc R . .
C11 C 0.5541(9) 0.0458(8) 0.3970(10) 0.069(4) Uani 1 1 d . . .
C25 C 0.2934(9) 0.4285(8) 0.4103(10) 0.067(4) Uani 1 1 d . . .
C18 C 0.6754(11) 0.2563(11) 0.8611(9) 0.083(5) Uani 1 1 d . . .
H18 H 0.6886 0.2502 0.9121 0.100 Uiso 1 1 calc R . .
C19 C 0.6044(10) 0.2797(11) 0.8093(10) 0.086(6) Uani 1 1 d . . .
H19 H 0.5716 0.2937 0.8268 0.103 Uiso 1 1 calc R . .
C17 C 0.7274(10) 0.2416(10) 0.8379(9) 0.075(5) Uani 1 1 d . . .
H17 H 0.7776 0.2305 0.8723 0.091 Uiso 1 1 calc R . .
C28 C 0.2095(9) 0.4438(12) 0.3740(13) 0.106(7) Uani 1 1 d . . .
H28A H 0.2023 0.4921 0.3842 0.159 Uiso 1 1 calc R . .
H28B H 0.1871 0.4125 0.3949 0.159 Uiso 1 1 calc R . .
H28C H 0.1859 0.4367 0.3198 0.159 Uiso 1 1 calc R . .
C14 C 0.5210(12) -0.0238(9) 0.3560(12) 0.106(7) Uani 1 1 d . . .
H14A H 0.4863 -0.0146 0.3030 0.159 Uiso 1 1 calc R . .
H14B H 0.4945 -0.0468 0.3785 0.159 Uiso 1 1 calc R . .
H14C H 0.5612 -0.0539 0.3606 0.159 Uiso 1 1 calc R . .
N2 N 0.5884(10) 0.4680(9) 0.3251(10) 0.118(7) Uani 1 1 d . . .
C4 C 0.6944(17) 0.5361(12) 0.3458(16) 0.114(8) Uani 1 1 d . . .
H4 H 0.7163 0.5730 0.3327 0.137 Uiso 1 1 calc R . .
C5 C 0.7373(12) 0.4937(12) 0.4104(18) 0.119(9) Uani 1 1 d . . .
H5 H 0.7890 0.5025 0.4409 0.143 Uiso 1 1 calc R . .
C3 C 0.6242(16) 0.5218(12) 0.3059(12) 0.132(11) Uani 1 1 d . . .
H3 H 0.5950 0.5481 0.2619 0.159 Uiso 1 1 calc R . .
C50 C 0.3129(12) 0.1139(10) 0.2511(15) 0.084(5) Uani 1 1 d . . .
C51 C 0.3773(13) 0.1270(14) 0.3262(12) 0.119(8) Uani 1 1 d . . .
H51A H 0.4157 0.1522 0.3210 0.179 Uiso 1 1 calc R . .
H51B H 0.3975 0.0826 0.3515 0.179 Uiso 1 1 calc R . .
H51C H 0.3614 0.1549 0.3557 0.179 Uiso 1 1 calc R . .
N5 N 0.2642(11) 0.1059(10) 0.1919(13) 0.126(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.223(4) . ?
Au1 Cl1 2.300(4) . ?
Au1 Au1 3.3265(19) 2_655 ?
Au2 P2 2.212(4) . ?
Au2 Cl2 2.292(4) . ?
P1 C1 1.855(12) . ?
P1 C2 1.858(13) . ?
P1 C7 1.860(13) . ?
P2 C16 1.821(13) . ?
P2 C15 1.842(14) . ?
P2 C21 1.853(15) . ?
N1 C8 1.415(17) . ?
N1 C15 1.445(16) . ?
N1 C7 1.457(17) . ?
C8 C13 1.343(19) . ?
C8 C9 1.440(18) . ?
C22 C23 1.383(19) . ?
C22 N3 1.394(16) . ?
C22 C27 1.437(18) . ?
C1 N3 1.429(16) . ?
N3 C21 1.454(17) . ?
C27 C26 1.34(2) . ?
C16 C20 1.295(19) . ?
C16 N4 1.36(2) . ?
C23 C24 1.38(2) . ?
N4 C17 1.41(2) . ?
C2 C6 1.284(19) . ?
C2 N2 1.32(2) . ?
C24 C25 1.39(2) . ?
C26 C25 1.41(2) . ?
C6 C5 1.34(3) . ?
C10 C9 1.34(2) . ?
C10 C11 1.38(2) . ?
C20 C19 1.32(2) . ?
C13 C12 1.40(2) . ?
C12 C11 1.38(2) . ?
C11 C14 1.52(2) . ?
C25 C28 1.51(2) . ?
C18 C19 1.37(2) . ?
C18 C17 1.38(2) . ?
N2 C3 1.41(3) . ?
C4 C3 1.27(3) . ?
C4 C5 1.40(3) . ?
C50 N5 1.12(3) . ?
C50 C51 1.45(3) . ?

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 175.28(13) . . ?
P1 Au1 Au1 99.26(10) . 2_655 ?
Cl1 Au1 Au1 83.89(10) . 2_655 ?
P2 Au2 Cl2 175.61(15) . . ?
C1 P1 C2 96.2(6) . . ?
C1 P1 C7 106.4(6) . . ?
C2 P1 C7 104.2(6) . . ?
C1 P1 Au1 114.5(5) . . ?
C2 P1 Au1 114.6(4) . . ?
C7 P1 Au1 118.3(5) . . ?
C16 P2 C15 104.6(7) . . ?
C16 P2 C21 101.2(7) . . ?
C15 P2 C21 104.1(7) . . ?
C16 P2 Au2 112.5(5) . . ?
C15 P2 Au2 119.0(5) . . ?
C21 P2 Au2 113.5(5) . . ?
C8 N1 C15 120.6(11) . . ?
C8 N1 C7 120.2(10) . . ?
C15 N1 C7 117.4(11) . . ?
C13 C8 N1 122.3(12) . . ?
C13 C8 C9 116.3(13) . . ?
N1 C8 C9 121.4(12) . . ?
N1 C7 P1 113.3(9) . . ?
C23 C22 N3 122.3(12) . . ?
C23 C22 C27 116.4(13) . . ?
N3 C22 C27 121.2(13) . . ?
N3 C1 P1 117.6(9) . . ?
C22 N3 C1 120.8(11) . . ?
C22 N3 C21 120.3(11) . . ?
C1 N3 C21 117.7(11) . . ?
C26 C27 C22 120.5(15) . . ?
C20 C16 N4 122.7(13) . . ?
C20 C16 P2 112.6(11) . . ?
N4 C16 P2 124.7(12) . . ?
N1 C15 P2 115.5(10) . . ?
C24 C23 C22 121.3(14) . . ?
C16 N4 C17 119.8(16) . . ?
N3 C21 P2 114.4(10) . . ?
C6 C2 N2 125.2(14) . . ?
C6 C2 P1 119.3(11) . . ?
N2 C2 P1 115.0(11) . . ?
C23 C24 C25 123.1(15) . . ?
C27 C26 C25 123.9(15) . . ?
C2 C6 C5 118.3(18) . . ?
C9 C10 C11 121.2(14) . . ?
C10 C9 C8 122.0(13) . . ?
C16 C20 C19 119.4(14) . . ?
C8 C13 C12 121.7(13) . . ?
C11 C12 C13 121.3(14) . . ?
C12 C11 C10 117.5(15) . . ?
C12 C11 C14 121.5(16) . . ?
C10 C11 C14 120.9(16) . . ?
C24 C25 C26 114.7(15) . . ?
C24 C25 C28 122.4(17) . . ?
C26 C25 C28 122.9(16) . . ?
C19 C18 C17 120.0(15) . . ?
C20 C19 C18 122.3(15) . . ?
C18 C17 N4 115.5(16) . . ?
C2 N2 C3 115.2(17) . . ?
C3 C4 C5 116.9(19) . . ?
C6 C5 C4 121(2) . . ?
C4 C3 N2 123(2) . . ?
N5 C50 C51 177(3) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.54
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         3.586
_refine_diff_density_min         -2.553
_refine_diff_density_rms         0.286

