data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Miguel Monge'
_publ_contact_author_email       MIGUEL.MONGE@UNIRIOJA.ES

_publ_section_title              
;
Dendritic Phosphino Thiolate Gold(I) complexes: Assessment
of the Molecular Size through PGSE NMR Studies
;
_publ_requested_category         FM
loop_
_publ_author_name
'Miguel Monge'
E.J.Fernandez
'Antonio Laguna'
'Manuel Montiel'
'M. Elena Olmos'
J.Perez
;
E.Sanchez-Forcada
;

# Attachment 'archive_5.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2008-05-20 at 16:18:57
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\rayosx\wingx\files\archive.dat
# CIF files read : esf14 dreduc import struct

data_esf14
_database_code_depnum_ccdc_archive 'CCDC 694723'

_audit_creation_date             2008-05-20T16:18:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_name_common            esf14
_chemical_formula_moiety         'C56 H56 Au4 Cl4 N2 P4'
_chemical_formula_sum            'C56 H56 Au4 Cl4 N2 P4'
_chemical_formula_weight         1810.57
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
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                   15.140(2)
_cell_length_b                   8.9900(10)
_cell_length_c                   21.390(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.420(10)
_cell_angle_gamma                90
_cell_volume                     2902.85(74)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7156
_cell_measurement_theta_min      5.14
_cell_measurement_theta_max      26.73
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1700
_exptl_special_details           
;
multi-scan from symmetry-related measurements
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    10.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_T_max  0.210

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.648356E-1
_diffrn_orient_matrix_ub_12      -0.228291E-1
_diffrn_orient_matrix_ub_13      -0.34692E-2
_diffrn_orient_matrix_ub_21      0.25407E-2
_diffrn_orient_matrix_ub_22      -0.211572E-1
_diffrn_orient_matrix_ub_23      -0.457231E-1
_diffrn_orient_matrix_ub_31      0.13357E-1
_diffrn_orient_matrix_ub_32      -0.106789
_diffrn_orient_matrix_ub_33      0.98004E-2
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_number            22448
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.21
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             6119
_reflns_number_gt                4970
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0646P)^2^+30.7870P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6119
_refine_ls_number_parameters     316
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1305
_refine_ls_wR_factor_gt          0.1222
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         5.888
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.32

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
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'

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 0.73630(2) 0.92857(4) 0.049146(17) 0.03277(12) Uani 1 1 d . . .
Cl1 Cl 0.71562(19) 1.0682(3) 0.13635(12) 0.0486(7) Uani 1 1 d . . .
P1 P 0.75207(14) 0.8071(3) -0.04038(11) 0.0274(5) Uani 1 1 d . . .
C1 C 0.7378(6) 0.6079(11) -0.0360(5) 0.0320(19) Uani 1 1 d U . .
C2 C 0.7049(6) 0.5426(12) 0.0162(5) 0.040(2) Uani 1 1 d U . .
H2 H 0.6881 0.6023 0.0488 0.048 Uiso 1 1 calc R . .
C3 C 0.6967(7) 0.3890(13) 0.0203(6) 0.053(3) Uani 1 1 d U . .
H3 H 0.6775 0.3452 0.0562 0.063 Uiso 1 1 calc R . .
C4 C 0.7173(7) 0.3033(12) -0.0295(7) 0.054(3) Uani 1 1 d U . .
H4 H 0.7101 0.2007 -0.0278 0.065 Uiso 1 1 calc R . .
C5 C 0.7480(8) 0.3660(13) -0.0814(6) 0.052(3) Uani 1 1 d U . .
H5 H 0.7608 0.3054 -0.1147 0.063 Uiso 1 1 calc R . .
C6 C 0.7608(7) 0.5174(12) -0.0858(5) 0.043(2) Uani 1 1 d U . .
H6 H 0.784 0.5587 -0.1209 0.051 Uiso 1 1 calc R . .
C11 C 0.8615(6) 0.8354(10) -0.0681(5) 0.034(2) Uani 1 1 d U . .
C12 C 0.8759(7) 0.8566(15) -0.1314(6) 0.054(3) Uani 1 1 d U . .
H12 H 0.8281 0.864 -0.1612 0.065 Uiso 1 1 calc R . .
C13 C 0.9616(8) 0.8665(17) -0.1494(7) 0.068(4) Uani 1 1 d U . .
H13 H 0.9715 0.8794 -0.1914 0.082 Uiso 1 1 calc R . .
C14 C 1.0318(7) 0.8572(14) -0.1052(7) 0.062(3) Uani 1 1 d U . .
H14 H 1.0892 0.8643 -0.1176 0.074 Uiso 1 1 calc R . .
C15 C 1.0192(7) 0.8381(16) -0.0439(7) 0.063(3) Uani 1 1 d U . .
H15 H 1.0676 0.8319 -0.0145 0.076 Uiso 1 1 calc R . .
C16 C 0.9330(7) 0.8276(15) -0.0248(6) 0.054(3) Uani 1 1 d U . .
H16 H 0.9242 0.8154 0.0175 0.064 Uiso 1 1 calc R . .
Au2 Au 0.67996(2) 0.66921(5) -0.246252(18) 0.03797(13) Uani 1 1 d . . .
Cl2 Cl 0.82148(19) 0.6067(4) -0.26434(16) 0.0642(9) Uani 1 1 d . . .
P2 P 0.54156(15) 0.7285(3) -0.22758(11) 0.0298(5) Uani 1 1 d . . .
C41 C 0.4794(6) 0.5648(10) -0.2071(4) 0.0328(19) Uani 1 1 d U . .
C42 C 0.5171(8) 0.4794(14) -0.1579(6) 0.057(3) Uani 1 1 d U . .
H42 H 0.5693 0.5103 -0.1359 0.069 Uiso 1 1 calc R . .
C43 C 0.4767(10) 0.3474(14) -0.1416(7) 0.069(4) Uani 1 1 d U . .
H43 H 0.5018 0.2897 -0.1088 0.083 Uiso 1 1 calc R . .
C44 C 0.3992(9) 0.3026(15) -0.1743(6) 0.061(3) Uani 1 1 d U . .
H44 H 0.3725 0.2136 -0.164 0.073 Uiso 1 1 calc R . .
C45 C 0.3616(8) 0.3873(16) -0.2215(6) 0.056(3) Uani 1 1 d U . .
H45 H 0.3092 0.3563 -0.2432 0.068 Uiso 1 1 calc R . .
C46 C 0.4008(7) 0.5209(14) -0.2380(5) 0.044(2) Uani 1 1 d U . .
H46 H 0.3739 0.5798 -0.2697 0.053 Uiso 1 1 calc R . .
C51 C 0.4827(6) 0.8247(11) -0.2927(5) 0.0337(19) Uani 1 1 d U . .
C52 C 0.4001(8) 0.8852(17) -0.2883(5) 0.057(3) Uani 1 1 d U . .
H52 H 0.3704 0.8678 -0.2525 0.069 Uiso 1 1 calc R . .
C53 C 0.3598(9) 0.9719(18) -0.3362(6) 0.064(3) Uani 1 1 d U . .
H53 H 0.305 1.016 -0.3319 0.077 Uiso 1 1 calc R . .
C54 C 0.4027(9) 0.9910(16) -0.3901(6) 0.060(3) Uani 1 1 d U . .
H54 H 0.3756 1.0462 -0.423 0.072 Uiso 1 1 calc R . .
C55 C 0.4844(9) 0.9302(19) -0.3959(6) 0.070(4) Uani 1 1 d U . .
H55 H 0.5134 0.9458 -0.4321 0.084 Uiso 1 1 calc R . .
C56 C 0.5239(8) 0.8442(15) -0.3471(5) 0.053(3) Uani 1 1 d U . .
H56 H 0.5786 0.7998 -0.3514 0.063 Uiso 1 1 calc R . .
N1 N 0.5853(5) 0.8074(8) -0.1049(3) 0.0270(15) Uani 1 1 d U . .
C20 C 0.6748(5) 0.8699(10) -0.1049(4) 0.0257(17) Uani 1 1 d U . .
H20A H 0.6706 0.9774 -0.1031 0.031 Uiso 1 1 calc R . .
H20B H 0.699 0.8442 -0.1442 0.031 Uiso 1 1 calc R . .
C30 C 0.5317(6) 0.8569(10) -0.1614(4) 0.0296(18) Uani 1 1 d U . .
H30A H 0.5508 0.9553 -0.173 0.036 Uiso 1 1 calc R . .
H30B H 0.4701 0.8634 -0.1522 0.036 Uiso 1 1 calc R . .
C61 C 0.5395(5) 0.8326(10) -0.0474(4) 0.0243(17) Uani 1 1 d U . .
H61A H 0.5755 0.7902 -0.0124 0.029 Uiso 1 1 calc R . .
H61B H 0.4841 0.7781 -0.0512 0.029 Uiso 1 1 calc R . .
C62 C 0.5193(5) 0.9942(10) -0.0314(4) 0.0250(17) Uani 1 1 d U . .
H62A H 0.5733 1.0523 -0.0307 0.03 Uiso 1 1 calc R . .
H62B H 0.4776 1.035 -0.0637 0.03 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au1 0.02812(19) 0.0436(2) 0.0262(2) -0.00257(15) -0.00016(13) -0.00670(15)
Cl1 0.0501(15) 0.0657(18) 0.0304(13) -0.0136(12) 0.0057(11) -0.0141(13)
P1 0.0229(11) 0.0328(12) 0.0265(12) -0.0004(9) 0.0012(9) -0.0027(9)
C1 0.023(4) 0.035(5) 0.038(5) 0.007(4) 0.000(4) -0.001(4)
C2 0.032(5) 0.045(5) 0.043(5) 0.004(4) 0.004(4) -0.010(4)
C3 0.044(6) 0.047(5) 0.068(7) 0.022(5) 0.012(5) -0.010(5)
C4 0.044(6) 0.030(5) 0.089(8) 0.007(5) 0.003(6) -0.015(5)
C5 0.050(7) 0.045(5) 0.061(7) -0.015(5) 0.003(5) 0.001(5)
C6 0.040(6) 0.043(5) 0.046(6) 0.002(4) 0.009(4) -0.002(5)
C11 0.029(4) 0.032(5) 0.042(5) 0.000(4) 0.004(4) -0.009(4)
C12 0.027(4) 0.086(9) 0.051(6) 0.029(7) 0.010(4) -0.002(5)
C13 0.039(6) 0.094(10) 0.074(8) 0.027(8) 0.023(5) -0.010(7)
C14 0.025(5) 0.060(7) 0.103(8) 0.009(7) 0.023(5) -0.013(5)
C15 0.028(5) 0.078(9) 0.082(7) -0.023(7) -0.010(5) 0.005(5)
C16 0.035(5) 0.079(9) 0.046(6) -0.015(6) -0.004(4) 0.007(5)
Au2 0.0333(2) 0.0490(2) 0.0326(2) -0.00724(17) 0.00855(15) 0.00282(16)
Cl2 0.0396(15) 0.089(2) 0.066(2) -0.0247(18) 0.0171(14) 0.0135(15)
P2 0.0245(11) 0.0414(13) 0.0242(12) -0.0020(10) 0.0054(9) -0.0014(10)
C41 0.035(5) 0.034(5) 0.030(5) -0.002(4) 0.008(4) -0.002(4)
C42 0.059(7) 0.054(7) 0.057(7) 0.021(6) -0.011(5) -0.018(5)
C43 0.076(9) 0.048(7) 0.080(10) 0.024(6) -0.012(7) -0.018(6)
C44 0.073(8) 0.053(7) 0.057(8) 0.000(5) 0.008(6) -0.024(6)
C45 0.038(6) 0.079(8) 0.053(7) 0.004(6) 0.007(5) -0.024(5)
C46 0.036(5) 0.064(6) 0.032(5) 0.004(5) 0.003(4) -0.003(5)
C51 0.031(4) 0.037(5) 0.031(5) 0.001(4) -0.005(4) -0.007(4)
C52 0.045(6) 0.099(10) 0.028(5) 0.007(6) 0.005(4) 0.016(6)
C53 0.051(7) 0.092(10) 0.048(7) 0.011(7) -0.005(5) 0.012(6)
C54 0.063(7) 0.069(8) 0.044(6) 0.021(6) -0.017(5) -0.016(6)
C55 0.055(7) 0.121(13) 0.034(6) 0.028(7) 0.002(5) -0.020(6)
C56 0.039(6) 0.077(8) 0.043(6) 0.011(6) 0.006(4) -0.010(5)
N1 0.025(4) 0.035(4) 0.022(4) -0.005(3) 0.007(3) -0.003(3)
C20 0.021(4) 0.028(4) 0.029(5) 0.000(4) 0.010(3) 0.000(3)
C30 0.028(4) 0.037(5) 0.024(4) -0.004(4) 0.003(3) 0.002(4)
C61 0.021(4) 0.033(4) 0.019(4) -0.005(3) 0.003(3) -0.003(3)
C62 0.019(4) 0.035(4) 0.022(4) 0.000(3) 0.006(3) -0.003(3)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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 2.233(2) . ?
Au1 Cl1 2.290(3) . ?
P1 C1 1.807(10) . ?
P1 C11 1.820(9) . ?
P1 C20 1.828(9) . ?
C1 C2 1.387(14) . ?
C1 C6 1.406(15) . ?
C2 C3 1.390(15) . ?
C3 C4 1.371(18) . ?
C4 C5 1.358(18) . ?
C5 C6 1.379(16) . ?
C11 C16 1.372(14) . ?
C11 C12 1.401(15) . ?
C12 C13 1.384(15) . ?
C13 C14 1.369(19) . ?
C14 C15 1.35(2) . ?
C15 C16 1.401(17) . ?
Au2 P2 2.228(2) . ?
Au2 Cl2 2.277(3) . ?
P2 C51 1.813(10) . ?
P2 C41 1.819(10) . ?
P2 C30 1.842(9) . ?
C41 C46 1.374(14) . ?
C41 C42 1.389(15) . ?
C42 C43 1.392(16) . ?
C43 C44 1.380(18) . ?
C44 C45 1.354(19) . ?
C45 C46 1.396(17) . ?
C51 C56 1.373(15) . ?
C51 C52 1.374(15) . ?
C52 C53 1.390(17) . ?
C53 C54 1.376(18) . ?
C54 C55 1.37(2) . ?
C55 C56 1.397(17) . ?
N1 C20 1.467(11) . ?
N1 C30 1.471(11) . ?
N1 C61 1.476(10) . ?
C61 C62 1.529(12) . ?
C62 C62 1.511(15) 3_675 ?

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 175.56(10) . . ?
C1 P1 C11 105.7(4) . . ?
C1 P1 C20 105.9(4) . . ?
C11 P1 C20 104.9(4) . . ?
C1 P1 Au1 114.8(3) . . ?
C11 P1 Au1 111.8(3) . . ?
C20 P1 Au1 113.0(3) . . ?
C2 C1 C6 119.4(9) . . ?
C2 C1 P1 120.9(8) . . ?
C6 C1 P1 119.7(8) . . ?
C1 C2 C3 120.7(11) . . ?
C4 C3 C2 118.9(11) . . ?
C5 C4 C3 121.0(10) . . ?
C4 C5 C6 121.6(11) . . ?
C5 C6 C1 118.4(10) . . ?
C16 C11 C12 119.1(10) . . ?
C16 C11 P1 117.6(8) . . ?
C12 C11 P1 123.2(8) . . ?
C13 C12 C11 119.7(11) . . ?
C14 C13 C12 119.9(12) . . ?
C15 C14 C13 121.2(10) . . ?
C14 C15 C16 119.8(11) . . ?
C11 C16 C15 120.3(12) . . ?
P2 Au2 Cl2 179.31(12) . . ?
C51 P2 C41 109.8(4) . . ?
C51 P2 C30 103.1(4) . . ?
C41 P2 C30 104.3(4) . . ?
C51 P2 Au2 112.9(3) . . ?
C41 P2 Au2 111.1(3) . . ?
C30 P2 Au2 114.9(3) . . ?
C46 C41 C42 119.7(10) . . ?
C46 C41 P2 124.1(8) . . ?
C42 C41 P2 116.1(8) . . ?
C41 C42 C43 119.9(11) . . ?
C44 C43 C42 119.7(12) . . ?
C45 C44 C43 120.4(12) . . ?
C44 C45 C46 120.7(11) . . ?
C41 C46 C45 119.6(11) . . ?
C56 C51 C52 118.8(10) . . ?
C56 C51 P2 118.9(8) . . ?
C52 C51 P2 122.2(8) . . ?
C51 C52 C53 121.4(11) . . ?
C54 C53 C52 118.6(12) . . ?
C55 C54 C53 121.0(12) . . ?
C54 C55 C56 119.4(11) . . ?
C51 C56 C55 120.6(12) . . ?
C20 N1 C30 109.7(7) . . ?
C20 N1 C61 115.7(7) . . ?
C30 N1 C61 111.9(7) . . ?
N1 C20 P1 114.8(6) . . ?
N1 C30 P2 111.7(6) . . ?
N1 C61 C62 116.5(7) . . ?
C62 C62 C61 111.2(9) 3_675 . ?

# Attachment 'archive_12.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2008-05-20 at 18:01:02
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\rayosx\wingx\files\archive.dat
# CIF files read : ait15 dreduc import struct

data_ait15
_database_code_depnum_ccdc_archive 'CCDC 694724'

_audit_creation_date             2008-05-20T18:01:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_name_common            'Compound X'
_chemical_formula_moiety         'C84 H84 Au4 N2 O4 P4 S4'
_chemical_formula_sum            'C84 H84 Au4 N2 O4 P4 S4'
_chemical_formula_weight         2225.52
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1723(5)
_cell_length_b                   12.2395(4)
_cell_length_c                   17.4731(7)
_cell_angle_alpha                70.083(2)
_cell_angle_beta                 74.742(2)
_cell_angle_gamma                79.701(2)
_cell_volume                     1963.70(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8306
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      27.5
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1074
_exptl_special_details           
;
'multi-scan based on symmetry-related measurements'
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_absorpt_correction_T_min  0.4828
_exptl_absorpt_correction_T_max  0.5436

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.978232E-1
_diffrn_orient_matrix_ub_12      0.238848E-1
_diffrn_orient_matrix_ub_13      -0.4097E-2
_diffrn_orient_matrix_ub_21      -0.26352E-2
_diffrn_orient_matrix_ub_22      -0.727296E-1
_diffrn_orient_matrix_ub_23      -0.133059E-1
_diffrn_orient_matrix_ub_31      -0.30135E-1
_diffrn_orient_matrix_ub_32      -0.420147E-1
_diffrn_orient_matrix_ub_33      0.608076E-1
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.03262
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_number            28826
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         0.21
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             8945
_reflns_number_gt                7643
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0150P)^2^+11.4484P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8945
_refine_ls_number_parameters     462
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0641
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.99
_refine_diff_density_min         -2.143
_refine_diff_density_rms         0.147

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Au Au -2.0133 8.8022 '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'

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 0.685450(17) 0.981981(15) 0.314276(10) 0.01728(5) Uani 1 1 d . . .
Au2 Au 1.131461(17) 1.369282(15) 0.208204(11) 0.02013(5) Uani 1 1 d . . .
S1 S 0.47213(12) 0.91895(11) 0.37929(7) 0.0225(2) Uani 1 1 d . . .
C1 C 0.5048(4) 0.8056(4) 0.4712(3) 0.0214(10) Uani 1 1 d U . .
C2 C 0.5299(5) 0.8294(5) 0.5384(3) 0.0265(10) Uani 1 1 d U . .
H2 H 0.5372 0.9076 0.5342 0.032 Uiso 1 1 calc R . .
C3 C 0.5445(5) 0.7392(5) 0.6123(3) 0.0297(11) Uani 1 1 d U . .
H3 H 0.5607 0.7563 0.658 0.036 Uiso 1 1 calc R . .
C4 C 0.5350(5) 0.6251(5) 0.6176(3) 0.0346(12) Uani 1 1 d U . .
C5 C 0.5121(5) 0.6015(5) 0.5511(3) 0.0340(12) Uani 1 1 d U . .
H5 H 0.5066 0.5231 0.5549 0.041 Uiso 1 1 calc R . .
C6 C 0.4967(5) 0.6904(5) 0.4785(3) 0.0282(11) Uani 1 1 d U . .
H6 H 0.4806 0.6723 0.4332 0.034 Uiso 1 1 calc R . .
O1 O 0.5476(4) 0.5291(4) 0.6857(3) 0.0469(11) Uani 1 1 d U . .
C7 C 0.5625(7) 0.5516(7) 0.7572(4) 0.0549(19) Uani 1 1 d U . .
H7A H 0.6448 0.5918 0.7431 0.082 Uiso 1 1 calc R . .
H7B H 0.5711 0.4776 0.8017 0.082 Uiso 1 1 calc R . .
H7C H 0.482 0.6008 0.7761 0.082 Uiso 1 1 calc R . .
S2 S 1.31184(13) 1.39793(11) 0.09338(8) 0.0318(3) Uani 1 1 d . . .
C11 C 1.4008(5) 1.2604(4) 0.0937(3) 0.0206(9) Uani 1 1 d U . .
C12 C 1.3922(5) 1.1598(4) 0.1629(3) 0.0217(10) Uani 1 1 d U . .
H12 H 1.3315 1.1624 0.214 0.026 Uiso 1 1 calc R . .
C13 C 1.4705(5) 1.0566(4) 0.1582(3) 0.0218(10) Uani 1 1 d U . .
H13 H 1.462 0.9887 0.2056 0.026 Uiso 1 1 calc R . .
C14 C 1.5618(5) 1.0518(4) 0.0842(3) 0.0239(10) Uani 1 1 d U . .
C15 C 1.5704(5) 1.1503(5) 0.0148(3) 0.0266(11) Uani 1 1 d U . .
H15 H 1.6307 1.1473 -0.0364 0.032 Uiso 1 1 calc R . .
C16 C 1.4915(5) 1.2528(4) 0.0197(3) 0.0231(10) Uani 1 1 d U . .
H16 H 1.4991 1.3199 -0.0283 0.028 Uiso 1 1 calc R . .
O2 O 1.6392(4) 0.9473(3) 0.0871(2) 0.0357(9) Uani 1 1 d U . .
C17 C 1.7393(6) 0.9413(5) 0.0142(4) 0.0383(14) Uani 1 1 d U . .
H17A H 1.6943 0.959 -0.0325 0.058 Uiso 1 1 calc R . .
H17B H 1.7874 0.8625 0.024 0.058 Uiso 1 1 calc R . .
H17C H 1.8051 0.9981 0.0007 0.058 Uiso 1 1 calc R . .
P1 P 0.89634(12) 1.03767(10) 0.24698(7) 0.0164(2) Uani 1 1 d . . .
P2 P 0.94081(11) 1.36736(10) 0.31085(7) 0.0150(2) Uani 1 1 d . . .
C21 C 1.0087(5) 0.9203(4) 0.2136(3) 0.0196(9) Uani 1 1 d U . .
C22 C 0.9528(5) 0.8548(4) 0.1809(3) 0.0267(11) Uani 1 1 d U . .
H22 H 0.8612 0.8754 0.1738 0.032 Uiso 1 1 calc R . .
C23 C 1.0285(6) 0.7599(5) 0.1586(3) 0.0329(12) Uani 1 1 d U . .
H23 H 0.9894 0.7166 0.1357 0.039 Uiso 1 1 calc R . .
C24 C 1.1609(6) 0.7288(5) 0.1700(3) 0.0322(12) Uani 1 1 d U . .
H24 H 1.2129 0.6635 0.1553 0.039 Uiso 1 1 calc R . .
C25 C 1.2182(5) 0.7924(5) 0.2026(3) 0.0292(11) Uani 1 1 d U . .
H25 H 1.3091 0.7702 0.2108 0.035 Uiso 1 1 calc R . .
C26 C 1.1431(5) 0.8890(4) 0.2237(3) 0.0256(10) Uani 1 1 d U . .
H26 H 1.1836 0.9334 0.2449 0.031 Uiso 1 1 calc R . .
C31 C 0.8983(5) 1.1641(4) 0.1535(3) 0.0187(9) Uani 1 1 d U . .
C32 C 1.0219(5) 1.2079(4) 0.1075(3) 0.0239(10) Uani 1 1 d U . .
H32 H 1.1055 1.1694 0.1223 0.029 Uiso 1 1 calc R . .
C33 C 1.0219(6) 1.3089(4) 0.0396(3) 0.0270(11) Uani 1 1 d U . .
H33 H 1.1063 1.3388 0.0077 0.032 Uiso 1 1 calc R . .
C34 C 0.9013(6) 1.3659(4) 0.0182(3) 0.0280(11) Uani 1 1 d U . .
H34 H 0.9025 1.4353 -0.0279 0.034 Uiso 1 1 calc R . .
C35 C 0.7777(6) 1.3219(4) 0.0639(3) 0.0272(11) Uani 1 1 d U . .
H35 H 0.6944 1.3609 0.0488 0.033 Uiso 1 1 calc R . .
C36 C 0.7758(5) 1.2206(4) 0.1317(3) 0.0231(10) Uani 1 1 d U . .
H36 H 0.6914 1.1901 0.1629 0.028 Uiso 1 1 calc R . .
C41 C 0.8270(4) 1.4949(4) 0.2717(3) 0.0190(9) Uani 1 1 d U . .
C42 C 0.7983(5) 1.5074(4) 0.1952(3) 0.0257(10) Uani 1 1 d U . .
H42 H 0.838 1.4508 0.1674 0.031 Uiso 1 1 calc R . .
C43 C 0.7122(5) 1.6019(5) 0.1593(3) 0.0364(13) Uani 1 1 d U . .
H43 H 0.6917 1.6097 0.1075 0.044 Uiso 1 1 calc R . .
C44 C 0.6567(5) 1.6844(5) 0.1996(4) 0.0431(15) Uani 1 1 d U . .
H44 H 0.5975 1.7489 0.1754 0.052 Uiso 1 1 calc R . .
C45 C 0.6856(5) 1.6747(5) 0.2738(4) 0.0401(14) Uani 1 1 d U . .
H45 H 0.6474 1.7328 0.3003 0.048 Uiso 1 1 calc R . .
C46 C 0.7711(5) 1.5796(4) 0.3108(3) 0.0274(11) Uani 1 1 d U . .
H46 H 0.7911 1.5728 0.3625 0.033 Uiso 1 1 calc R . .
C51 C 0.9621(5) 1.3608(4) 0.4122(3) 0.0197(9) Uani 1 1 d U . .
C52 C 1.0922(5) 1.3487(4) 0.4270(3) 0.0230(10) Uani 1 1 d U . .
H52 H 1.1699 1.35 0.3825 0.028 Uiso 1 1 calc R . .
C53 C 1.1105(5) 1.3346(5) 0.5061(3) 0.0272(11) Uani 1 1 d U . .
H53 H 1.2001 1.3264 0.5154 0.033 Uiso 1 1 calc R . .
C54 C 0.9982(6) 1.3325(5) 0.5706(3) 0.0295(11) Uani 1 1 d U . .
H54 H 1.0106 1.3217 0.6248 0.035 Uiso 1 1 calc R . .
C55 C 0.8671(6) 1.3460(5) 0.5572(3) 0.0335(12) Uani 1 1 d U . .
H55 H 0.7898 1.3457 0.6018 0.04 Uiso 1 1 calc R . .
C56 C 0.8491(5) 1.3600(5) 0.4777(3) 0.0264(11) Uani 1 1 d U . .
H56 H 0.7593 1.369 0.4683 0.032 Uiso 1 1 calc R . .
N N 0.9113(4) 1.1360(3) 0.3692(2) 0.0165(8) Uani 1 1 d U . .
C8 C 0.8424(5) 1.0595(4) 0.4492(3) 0.0188(9) Uani 1 1 d U . .
H8A H 0.7774 1.0174 0.4391 0.023 Uiso 1 1 calc R . .
H8B H 0.7891 1.1078 0.4844 0.023 Uiso 1 1 calc R . .
C9 C 0.9423(5) 0.9714(4) 0.4957(3) 0.0187(9) Uani 1 1 d U . .
H9A H 0.9827 0.9136 0.4656 0.022 Uiso 1 1 calc R . .
H9B H 0.892 0.929 0.5519 0.022 Uiso 1 1 calc R . .
C10 C 0.9915(4) 1.0800(4) 0.3093(3) 0.0172(9) Uani 1 1 d U . .
H10A H 1.043 1.0087 0.3393 0.021 Uiso 1 1 calc R . .
H10B H 1.0596 1.133 0.2699 0.021 Uiso 1 1 calc R . .
C20 C 0.8349(4) 1.2465(4) 0.3356(3) 0.0157(9) Uani 1 1 d U . .
H20A H 0.7497 1.2567 0.3768 0.019 Uiso 1 1 calc R . .
H20B H 0.8096 1.2474 0.2844 0.019 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au1 0.01773(9) 0.01677(9) 0.01577(9) -0.00523(7) 0.00016(6) -0.00316(6)
Au2 0.01622(9) 0.01876(10) 0.02057(9) -0.00499(7) 0.00200(7) -0.00079(7)
S1 0.0176(5) 0.0259(6) 0.0202(6) -0.0039(5) -0.0010(4) -0.0041(5)
C1 0.010(2) 0.029(2) 0.019(2) -0.0023(19) 0.0010(17) -0.0037(18)
C2 0.019(2) 0.036(3) 0.022(2) -0.009(2) -0.0019(19) -0.004(2)
C3 0.017(2) 0.047(3) 0.023(2) -0.008(2) -0.0034(19) -0.004(2)
C4 0.022(2) 0.042(3) 0.029(3) 0.005(2) -0.005(2) -0.008(2)
C5 0.028(3) 0.032(3) 0.036(3) -0.002(2) -0.005(2) -0.009(2)
C6 0.024(2) 0.032(3) 0.025(2) -0.004(2) -0.002(2) -0.008(2)
O1 0.046(2) 0.046(3) 0.038(2) 0.0103(19) -0.017(2) -0.013(2)
C7 0.046(4) 0.077(5) 0.033(3) 0.011(3) -0.016(3) -0.027(4)
S2 0.0252(6) 0.0240(7) 0.0301(7) -0.0013(5) 0.0100(5) 0.0001(5)
C11 0.017(2) 0.022(2) 0.020(2) -0.0038(19) -0.0052(17) 0.0006(18)
C12 0.017(2) 0.029(3) 0.015(2) -0.0048(19) 0.0007(17) -0.0019(18)
C13 0.020(2) 0.024(2) 0.017(2) -0.0011(19) -0.0040(18) -0.0009(18)
C14 0.025(2) 0.022(2) 0.022(2) -0.0052(19) -0.0039(19) -0.0007(19)
C15 0.026(2) 0.034(3) 0.016(2) -0.007(2) -0.0003(19) 0.001(2)
C16 0.022(2) 0.024(2) 0.017(2) 0.0005(19) -0.0022(18) -0.0028(19)
O2 0.039(2) 0.027(2) 0.029(2) -0.0080(16) 0.0057(16) 0.0056(16)
C17 0.037(3) 0.034(3) 0.034(3) -0.014(3) 0.003(2) 0.010(2)
P1 0.0188(5) 0.0138(5) 0.0143(5) -0.0036(4) 0.0001(4) -0.0027(4)
P2 0.0137(5) 0.0147(6) 0.0157(5) -0.0056(4) -0.0008(4) -0.0012(4)
C21 0.022(2) 0.017(2) 0.017(2) -0.0055(18) 0.0033(18) -0.0040(17)
C22 0.026(2) 0.025(3) 0.029(3) -0.010(2) -0.001(2) -0.005(2)
C23 0.039(3) 0.027(3) 0.035(3) -0.020(2) 0.006(2) -0.010(2)
C24 0.035(3) 0.023(3) 0.031(3) -0.008(2) 0.006(2) -0.003(2)
C25 0.028(3) 0.028(3) 0.026(3) -0.010(2) 0.001(2) 0.003(2)
C26 0.025(2) 0.027(3) 0.022(2) -0.009(2) 0.0034(19) -0.004(2)
C31 0.029(2) 0.013(2) 0.016(2) -0.0052(17) -0.0060(18) -0.0051(18)
C32 0.031(2) 0.019(2) 0.019(2) -0.0063(19) -0.0008(19) -0.0038(19)
C33 0.039(3) 0.026(3) 0.013(2) -0.0075(19) 0.006(2) -0.010(2)
C34 0.050(3) 0.015(2) 0.018(2) -0.0028(19) -0.008(2) -0.006(2)
C35 0.039(3) 0.021(3) 0.026(3) -0.004(2) -0.018(2) -0.001(2)
C36 0.028(2) 0.022(2) 0.020(2) -0.0042(19) -0.0066(19) -0.0083(19)
C41 0.015(2) 0.014(2) 0.022(2) -0.0011(18) 0.0006(17) -0.0034(17)
C42 0.020(2) 0.027(3) 0.023(2) -0.003(2) 0.0015(19) -0.0033(19)
C43 0.019(2) 0.044(3) 0.028(3) 0.013(2) -0.004(2) -0.007(2)
C44 0.020(3) 0.026(3) 0.053(4) 0.017(3) 0.003(2) 0.001(2)
C45 0.026(3) 0.015(3) 0.061(4) -0.007(3) 0.012(3) 0.001(2)
C46 0.025(2) 0.018(2) 0.032(3) -0.007(2) 0.006(2) -0.0044(19)
C51 0.021(2) 0.020(2) 0.021(2) -0.0079(19) -0.0061(18) -0.0035(18)
C52 0.020(2) 0.026(3) 0.024(2) -0.011(2) -0.0018(19) -0.0029(19)
C53 0.027(2) 0.029(3) 0.028(3) -0.005(2) -0.011(2) -0.009(2)
C54 0.039(3) 0.030(3) 0.026(3) -0.009(2) -0.012(2) -0.012(2)
C55 0.029(3) 0.052(4) 0.023(2) -0.015(3) 0.000(2) -0.014(3)
C56 0.017(2) 0.039(3) 0.026(2) -0.012(2) -0.0025(19) -0.006(2)
N 0.0183(18) 0.0155(19) 0.0121(17) -0.0023(14) -0.0017(14) 0.0014(14)
C8 0.021(2) 0.021(2) 0.013(2) -0.0030(18) -0.0032(17) -0.0051(18)
C9 0.022(2) 0.016(2) 0.016(2) -0.0027(17) -0.0013(18) -0.0048(18)
C10 0.016(2) 0.016(2) 0.017(2) -0.0046(18) -0.0003(17) -0.0006(16)
C20 0.015(2) 0.015(2) 0.017(2) -0.0048(17) -0.0030(17) -0.0021(16)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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 2.2580(11) . ?
Au1 S1 2.3018(11) . ?
Au2 P2 2.2661(11) . ?
Au2 S2 2.3083(12) . ?
S1 C1 1.793(5) . ?
C1 C6 1.387(7) . ?
C1 C2 1.394(7) . ?
C2 C3 1.407(7) . ?
C3 C4 1.387(8) . ?
C4 C5 1.372(8) . ?
C4 O1 1.374(6) . ?
C5 C6 1.387(7) . ?
O1 C7 1.416(8) . ?
S2 C11 1.762(5) . ?
C11 C12 1.398(6) . ?
C11 C16 1.398(6) . ?
C12 C13 1.384(7) . ?
C13 C14 1.391(7) . ?
C14 O2 1.370(6) . ?
C14 C15 1.385(7) . ?
C15 C16 1.379(7) . ?
O2 C17 1.422(6) . ?
P1 C31 1.826(4) . ?
P1 C21 1.828(5) . ?
P1 C10 1.873(5) . ?
P2 C51 1.813(5) . ?
P2 C41 1.814(5) . ?
P2 C20 1.850(4) . ?
C21 C26 1.393(7) . ?
C21 C22 1.393(7) . ?
C22 C23 1.387(7) . ?
C23 C24 1.380(8) . ?
C24 C25 1.382(8) . ?
C25 C26 1.393(7) . ?
C31 C32 1.389(7) . ?
C31 C36 1.392(7) . ?
C32 C33 1.391(7) . ?
C33 C34 1.376(8) . ?
C34 C35 1.389(7) . ?
C35 C36 1.392(7) . ?
C41 C46 1.390(7) . ?
C41 C42 1.395(7) . ?
C42 C43 1.390(7) . ?
C43 C44 1.381(9) . ?
C44 C45 1.365(9) . ?
C45 C46 1.397(8) . ?
C51 C52 1.387(6) . ?
C51 C56 1.392(6) . ?
C52 C53 1.391(7) . ?
C53 C54 1.375(7) . ?
C54 C55 1.385(7) . ?
C55 C56 1.398(7) . ?
N C10 1.440(6) . ?
N C20 1.450(5) . ?
N C8 1.466(5) . ?
C8 C9 1.517(6) . ?
C9 C9 1.533(9) 2_776 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 S1 177.24(4) . . ?
P2 Au2 S2 171.56(4) . . ?
C1 S1 Au1 102.46(14) . . ?
C6 C1 C2 118.4(5) . . ?
C6 C1 S1 119.2(4) . . ?
C2 C1 S1 122.3(4) . . ?
C1 C2 C3 121.0(5) . . ?
C4 C3 C2 119.1(5) . . ?
C5 C4 O1 114.9(5) . . ?
C5 C4 C3 119.9(5) . . ?
O1 C4 C3 125.2(5) . . ?
C4 C5 C6 121.0(5) . . ?
C5 C6 C1 120.6(5) . . ?
C4 O1 C7 116.2(5) . . ?
C11 S2 Au2 107.75(16) . . ?
C12 C11 C16 117.6(4) . . ?
C12 C11 S2 125.2(4) . . ?
C16 C11 S2 117.2(4) . . ?
C13 C12 C11 121.1(4) . . ?
C12 C13 C14 120.2(4) . . ?
O2 C14 C15 125.0(4) . . ?
O2 C14 C13 115.7(4) . . ?
C15 C14 C13 119.4(5) . . ?
C16 C15 C14 120.2(4) . . ?
C15 C16 C11 121.5(4) . . ?
C14 O2 C17 117.2(4) . . ?
C31 P1 C21 106.3(2) . . ?
C31 P1 C10 103.8(2) . . ?
C21 P1 C10 104.7(2) . . ?
C31 P1 Au1 114.13(16) . . ?
C21 P1 Au1 111.38(15) . . ?
C10 P1 Au1 115.59(14) . . ?
C51 P2 C41 110.1(2) . . ?
C51 P2 C20 103.3(2) . . ?
C41 P2 C20 102.3(2) . . ?
C51 P2 Au2 117.85(15) . . ?
C41 P2 Au2 107.08(15) . . ?
C20 P2 Au2 115.11(15) . . ?
C26 C21 C22 118.7(4) . . ?
C26 C21 P1 123.8(4) . . ?
C22 C21 P1 117.4(4) . . ?
C23 C22 C21 121.2(5) . . ?
C24 C23 C22 119.5(5) . . ?
C23 C24 C25 120.2(5) . . ?
C24 C25 C26 120.3(5) . . ?
C21 C26 C25 120.1(5) . . ?
C32 C31 C36 120.3(4) . . ?
C32 C31 P1 119.5(4) . . ?
C36 C31 P1 120.1(3) . . ?
C31 C32 C33 119.3(5) . . ?
C34 C33 C32 120.8(5) . . ?
C33 C34 C35 120.0(4) . . ?
C34 C35 C36 120.0(5) . . ?
C31 C36 C35 119.6(4) . . ?
C46 C41 C42 119.3(5) . . ?
C46 C41 P2 125.1(4) . . ?
C42 C41 P2 115.5(4) . . ?
C43 C42 C41 120.4(5) . . ?
C44 C43 C42 119.3(6) . . ?
C45 C44 C43 121.1(5) . . ?
C44 C45 C46 120.2(6) . . ?
C41 C46 C45 119.7(5) . . ?
C52 C51 C56 119.0(4) . . ?
C52 C51 P2 120.2(4) . . ?
C56 C51 P2 120.6(4) . . ?
C51 C52 C53 120.9(4) . . ?
C54 C53 C52 119.6(5) . . ?
C53 C54 C55 120.6(5) . . ?
C54 C55 C56 119.7(5) . . ?
C51 C56 C55 120.2(4) . . ?
C10 N C20 115.8(3) . . ?
C10 N C8 116.6(4) . . ?
C20 N C8 115.9(3) . . ?
N C8 C9 112.4(4) . . ?
C8 C9 C9 112.5(5) . 2_776 ?
N C10 P1 116.9(3) . . ?
N C20 P2 109.6(3) . . ?