# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr P. Jones'
_publ_contact_author_email       p.jones@tu-bs.de

_publ_section_title              
;
Halogenation of (phosphine chalcogenide)gold(I)
halides; some unexpected products
;
loop_
_publ_author_name
P.Jones
C.Taouss

# Attachment '- Korea.cif'

data_korea
_database_code_depnum_ccdc_archive 'CCDC 837547'
#TrackingRef '- Korea.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H15 Au Br5 P Se'
_chemical_formula_weight         937.75

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7461(4)
_cell_length_b                   9.4386(5)
_cell_length_c                   16.4508(7)
_cell_angle_alpha                84.594(4)
_cell_angle_beta                 76.871(4)
_cell_angle_gamma                62.835(5)
_cell_volume                     1176.58(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    41477
_cell_measurement_theta_min      2.3833
_cell_measurement_theta_max      30.8474

_exptl_crystal_description       rhomb
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852
_exptl_absorpt_coefficient_mu    16.359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1384
_exptl_absorpt_correction_T_max  0.2915
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            86646
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         29.13
_reflns_number_total             6278
_reflns_number_gt                5254
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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^)+(0.0175P)^2^+0.0000P] 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_extinction_coef       ?
_refine_ls_number_reflns         6278
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0170
_refine_ls_wR_factor_ref         0.0348
_refine_ls_wR_factor_gt          0.0343
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.004
_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 1.0000 0.0000 1.0000 0.00981(3) Uani 1 2 d S . .
Au2 Au 1.0000 0.0000 0.5000 0.01291(4) Uani 1 2 d S . .
Br1 Br 0.44498(4) 0.13547(3) 0.632484(17) 0.01619(6) Uani 1 1 d . . .
Br2 Br 0.83792(4) -0.15630(3) 0.537491(17) 0.01884(6) Uani 1 1 d . . .
Br3 Br 0.89552(4) 0.10735(3) 0.641268(17) 0.02037(6) Uani 1 1 d . . .
Br4 Br 1.06327(4) 0.05131(3) 0.851954(16) 0.01642(6) Uani 1 1 d . . .
Br5 Br 1.17442(4) -0.28347(3) 0.971606(16) 0.01668(6) Uani 1 1 d . . .
P P 0.15923(9) 0.47435(8) 0.74404(4) 0.01018(14) Uani 1 1 d . . .
Se Se 0.14621(4) 0.29917(3) 0.667740(16) 0.01369(6) Uani 1 1 d . . .
C11 C 0.2571(3) 0.5881(3) 0.68058(16) 0.0110(5) Uani 1 1 d . . .
C12 C 0.2773(3) 0.5900(3) 0.59396(16) 0.0135(6) Uani 1 1 d . . .
H12 H 0.2397 0.5301 0.5673 0.016 Uiso 1 1 calc R . .
C13 C 0.3528(4) 0.6804(3) 0.54750(16) 0.0140(6) Uani 1 1 d . . .
H13 H 0.3686 0.6814 0.4884 0.017 Uiso 1 1 calc R . .
C14 C 0.4057(4) 0.7695(3) 0.58623(17) 0.0171(6) Uani 1 1 d . . .
H14 H 0.4574 0.8311 0.5536 0.020 Uiso 1 1 calc R . .
C15 C 0.3838(4) 0.7693(3) 0.67229(17) 0.0198(6) Uani 1 1 d . . .
H15 H 0.4189 0.8316 0.6987 0.024 Uiso 1 1 calc R . .
C16 C 0.3106(4) 0.6780(3) 0.71966(17) 0.0164(6) Uani 1 1 d . . .
H16 H 0.2967 0.6764 0.7787 0.020 Uiso 1 1 calc R . .
C21 C -0.0701(3) 0.5942(3) 0.78407(15) 0.0109(5) Uani 1 1 d . . .
C22 C -0.1440(4) 0.7585(3) 0.77294(16) 0.0163(6) Uani 1 1 d . . .
H22 H -0.0723 0.8076 0.7464 0.020 Uiso 1 1 calc R . .
C23 C -0.3233(4) 0.8499(3) 0.80094(17) 0.0181(6) Uani 1 1 d . . .
H23 H -0.3744 0.9621 0.7940 0.022 Uiso 1 1 calc R . .
C24 C -0.4275(4) 0.7781(3) 0.83883(16) 0.0170(6) Uani 1 1 d . . .
H24 H -0.5502 0.8412 0.8574 0.020 Uiso 1 1 calc R . .
C25 C -0.3543(4) 0.6142(3) 0.85004(17) 0.0182(6) Uani 1 1 d . . .
H25 H -0.4268 0.5660 0.8769 0.022 Uiso 1 1 calc R . .
C26 C -0.1761(4) 0.5212(3) 0.82209(16) 0.0147(6) Uani 1 1 d . . .
H26 H -0.1260 0.4090 0.8286 0.018 Uiso 1 1 calc R . .
C31 C 0.2811(3) 0.3800(3) 0.82406(16) 0.0116(5) Uani 1 1 d . . .
C32 C 0.1988(4) 0.3517(3) 0.90229(16) 0.0145(6) Uani 1 1 d . . .
H32 H 0.0752 0.3875 0.9150 0.017 Uiso 1 1 calc R . .
C33 C 0.2963(4) 0.2719(3) 0.96111(17) 0.0181(6) Uani 1 1 d . . .
H33 H 0.2400 0.2527 1.0145 0.022 Uiso 1 1 calc R . .
C34 C 0.4758(4) 0.2194(3) 0.94303(17) 0.0201(6) Uani 1 1 d . . .
H34 H 0.5426 0.1634 0.9839 0.024 Uiso 1 1 calc R . .
C35 C 0.5599(4) 0.2480(3) 0.86498(17) 0.0184(6) Uani 1 1 d . . .
H35 H 0.6831 0.2136 0.8531 0.022 Uiso 1 1 calc R . .
C36 C 0.4629(3) 0.3267(3) 0.80504(17) 0.0141(6) Uani 1 1 d . . .
H36 H 0.5194 0.3443 0.7513 0.017 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 0.00743(7) 0.01008(7) 0.01001(8) -0.00048(5) 0.00027(5) -0.00314(5)
Au2 0.01103(7) 0.01555(7) 0.01275(8) -0.00193(6) -0.00252(6) -0.00607(6)
Br1 0.01699(14) 0.01375(13) 0.01500(14) -0.00188(10) 0.00126(11) -0.00622(11)
Br2 0.01831(15) 0.02241(14) 0.01961(15) -0.00175(11) -0.00242(12) -0.01269(12)
Br3 0.02298(16) 0.02728(15) 0.01437(14) -0.00560(11) 0.00021(12) -0.01505(13)
Br4 0.01470(14) 0.01612(13) 0.01083(14) 0.00101(10) 0.00071(11) -0.00216(11)
Br5 0.01607(14) 0.01092(12) 0.01668(15) -0.00152(10) 0.00381(11) -0.00363(11)
P 0.0098(3) 0.0111(3) 0.0097(3) -0.0006(3) -0.0010(3) -0.0051(3)
Se 0.01540(14) 0.01498(13) 0.01364(14) -0.00216(10) -0.00290(11) -0.00893(11)
C11 0.0096(13) 0.0101(12) 0.0122(14) -0.0001(10) -0.0011(10) -0.0041(10)
C12 0.0138(14) 0.0136(13) 0.0122(14) -0.0010(10) -0.0029(11) -0.0051(11)
C13 0.0152(14) 0.0138(13) 0.0080(13) 0.0005(10) 0.0014(11) -0.0041(11)
C14 0.0168(15) 0.0184(14) 0.0150(15) 0.0039(11) 0.0006(12) -0.0094(12)
C15 0.0268(17) 0.0217(15) 0.0184(16) 0.0021(12) -0.0062(13) -0.0169(13)
C16 0.0249(16) 0.0194(14) 0.0091(14) 0.0030(11) -0.0047(12) -0.0137(13)
C21 0.0112(13) 0.0144(13) 0.0061(13) -0.0001(10) -0.0018(10) -0.0047(10)
C22 0.0202(15) 0.0175(14) 0.0122(14) 0.0018(11) -0.0042(12) -0.0093(12)
C23 0.0204(15) 0.0140(13) 0.0150(15) -0.0004(11) -0.0053(12) -0.0025(12)
C24 0.0116(14) 0.0217(15) 0.0118(14) -0.0042(11) -0.0032(11) -0.0013(12)
C25 0.0136(14) 0.0263(15) 0.0155(15) -0.0010(12) -0.0019(12) -0.0100(12)
C26 0.0130(14) 0.0154(13) 0.0149(15) -0.0005(11) -0.0026(11) -0.0057(11)
C31 0.0139(14) 0.0100(12) 0.0120(14) -0.0025(10) -0.0023(11) -0.0061(11)
C32 0.0108(13) 0.0178(14) 0.0154(15) -0.0010(11) -0.0019(11) -0.0070(11)
C33 0.0231(16) 0.0244(15) 0.0086(14) 0.0050(11) -0.0040(12) -0.0126(13)
C34 0.0246(17) 0.0213(15) 0.0159(16) 0.0034(12) -0.0108(13) -0.0091(13)
C35 0.0104(14) 0.0207(14) 0.0229(17) -0.0035(12) -0.0045(12) -0.0047(12)
C36 0.0128(14) 0.0143(13) 0.0140(14) -0.0021(11) -0.0010(11) -0.0054(11)

_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 Br4 2.4254(3) . ?
Au1 Br4 2.4254(3) 2_757 ?
Au1 Br5 2.4267(3) . ?
Au1 Br5 2.4267(3) 2_757 ?
Au2 Br3 2.4281(3) 2_756 ?
Au2 Br3 2.4282(3) . ?
Au2 Br2 2.4305(3) . ?
Au2 Br2 2.4305(3) 2_756 ?
Br1 Se 2.3121(4) . ?
P C11 1.788(3) . ?
P C21 1.790(3) . ?
P C31 1.792(3) . ?
P Se 2.2250(7) . ?
C11 C12 1.395(4) . ?
C11 C16 1.399(4) . ?
C12 C13 1.382(4) . ?
C13 C14 1.385(4) . ?
C14 C15 1.385(4) . ?
C15 C16 1.382(4) . ?
C21 C22 1.393(4) . ?
C21 C26 1.401(4) . ?
C22 C23 1.388(4) . ?
C23 C24 1.380(4) . ?
C24 C25 1.390(4) . ?
C25 C26 1.383(4) . ?
C31 C32 1.391(4) . ?
C31 C36 1.398(4) . ?
C32 C33 1.372(4) . ?
C33 C34 1.380(4) . ?
C34 C35 1.396(4) . ?
C35 C36 1.382(4) . ?

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
Br4 Au1 Br4 180.0 . 2_757 ?
Br4 Au1 Br5 89.635(10) . . ?
Br4 Au1 Br5 90.365(10) 2_757 . ?
Br4 Au1 Br5 90.365(10) . 2_757 ?
Br4 Au1 Br5 89.635(10) 2_757 2_757 ?
Br5 Au1 Br5 180.0 . 2_757 ?
Br3 Au2 Br3 180.0 2_756 . ?
Br3 Au2 Br2 90.517(10) 2_756 . ?
Br3 Au2 Br2 89.484(10) . . ?
Br3 Au2 Br2 89.484(10) 2_756 2_756 ?
Br3 Au2 Br2 90.516(10) . 2_756 ?
Br2 Au2 Br2 180.0 . 2_756 ?
C11 P C21 111.46(12) . . ?
C11 P C31 108.57(12) . . ?
C21 P C31 113.27(12) . . ?
C11 P Se 111.30(9) . . ?
C21 P Se 100.05(9) . . ?
C31 P Se 112.05(8) . . ?
P Se Br1 97.10(2) . . ?
C12 C11 C16 120.3(2) . . ?
C12 C11 P 121.1(2) . . ?
C16 C11 P 118.6(2) . . ?
C13 C12 C11 119.0(2) . . ?
C12 C13 C14 120.7(2) . . ?
C13 C14 C15 120.4(3) . . ?
C16 C15 C14 119.7(3) . . ?
C15 C16 C11 119.9(2) . . ?
C22 C21 C26 120.3(2) . . ?
C22 C21 P 119.8(2) . . ?
C26 C21 P 119.7(2) . . ?
C23 C22 C21 119.5(3) . . ?
C24 C23 C22 120.1(3) . . ?
C23 C24 C25 120.6(3) . . ?
C26 C25 C24 120.1(3) . . ?
C25 C26 C21 119.4(3) . . ?
C32 C31 C36 120.2(2) . . ?
C32 C31 P 121.0(2) . . ?
C36 C31 P 118.7(2) . . ?
C33 C32 C31 119.9(3) . . ?
C32 C33 C34 120.3(3) . . ?
C33 C34 C35 120.4(3) . . ?
C36 C35 C34 119.7(3) . . ?
C35 C36 C31 119.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 P Se Br1 68.41(9) . . . . ?
C21 P Se Br1 -173.69(9) . . . . ?
C31 P Se Br1 -53.38(10) . . . . ?
C21 P C11 C12 -95.8(2) . . . . ?
C31 P C11 C12 138.8(2) . . . . ?
Se P C11 C12 15.0(2) . . . . ?
C21 P C11 C16 83.1(2) . . . . ?
C31 P C11 C16 -42.3(2) . . . . ?
Se P C11 C16 -166.14(19) . . . . ?
C16 C11 C12 C13 0.8(4) . . . . ?
P C11 C12 C13 179.7(2) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C11 -0.8(4) . . . . ?
C12 C11 C16 C15 0.0(4) . . . . ?
P C11 C16 C15 -178.9(2) . . . . ?
C11 P C21 C22 -8.0(3) . . . . ?
C31 P C21 C22 114.8(2) . . . . ?
Se P C21 C22 -125.8(2) . . . . ?
C11 P C21 C26 168.2(2) . . . . ?
C31 P C21 C26 -69.0(2) . . . . ?
Se P C21 C26 50.5(2) . . . . ?
C26 C21 C22 C23 1.0(4) . . . . ?
P C21 C22 C23 177.2(2) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C24 C25 C26 C21 1.3(4) . . . . ?
C22 C21 C26 C25 -1.3(4) . . . . ?
P C21 C26 C25 -177.6(2) . . . . ?
C11 P C31 C32 148.2(2) . . . . ?
C21 P C31 C32 23.8(3) . . . . ?
Se P C31 C32 -88.4(2) . . . . ?
C11 P C31 C36 -35.5(2) . . . . ?
C21 P C31 C36 -159.8(2) . . . . ?
Se P C31 C36 87.9(2) . . . . ?
C36 C31 C32 C33 0.4(4) . . . . ?
P C31 C32 C33 176.6(2) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
C33 C34 C35 C36 -1.3(4) . . . . ?
C34 C35 C36 C31 1.6(4) . . . . ?
C32 C31 C36 C35 -1.1(4) . . . . ?
P C31 C36 C35 -177.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        29.13
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.120


# Attachment '- Nevada.cif'

data_nevada
_database_code_depnum_ccdc_archive 'CCDC 837548'
#TrackingRef '- Nevada.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H58 Au2 Cl20 P4 Se2'
_chemical_formula_weight         2331.94

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'
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'
Se Se -0.0929 2.2259 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.974(2)
_cell_length_b                   13.760(3)
_cell_length_c                   15.679(3)
_cell_angle_alpha                95.70(3)
_cell_angle_beta                 97.32(3)
_cell_angle_gamma                95.08(3)
_cell_volume                     2112.5(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3323
_cell_measurement_theta_min      2.0968
_cell_measurement_theta_max      29.2925

_exptl_crystal_description       needle
_exptl_crystal_colour            'dichroic red-yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    5.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            68021
_diffrn_reflns_av_R_equivalents  0.1858
_diffrn_reflns_av_sigmaI/netI    0.1100
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7450
_reflns_number_gt                5234
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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^)+(0.0759P)^2^+5.2575P] 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_extinction_coef       ?
_refine_ls_number_reflns         7450
_refine_ls_number_parameters     460
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1695
_refine_ls_wR_factor_gt          0.1491
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.031
_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
Au Au 0.54818(5) 0.59388(3) 0.59537(3) 0.01940(16) Uani 1 1 d . . .
Se Se 0.36533(11) 0.55052(8) 0.47461(7) 0.0199(3) Uani 1 1 d . . .
P1 P 0.7233(3) 0.6113(2) 0.71031(19) 0.0162(6) Uani 1 1 d . . .
P2 P 0.4640(3) 0.7304(2) 0.66338(19) 0.0151(6) Uani 1 1 d . . .
C1 C 0.7954(12) 0.7338(8) 0.7490(8) 0.026(3) Uani 1 1 d U . .
C2 C 0.9244(12) 0.7418(8) 0.7912(7) 0.022(3) Uani 1 1 d U . .
H2 H 0.9626 0.6831 0.8037 0.027 Uiso 1 1 calc R . .
C3 C 1.0052(12) 0.8323(8) 0.8176(7) 0.024(3) Uani 1 1 d U . .
H3 H 1.0936 0.8345 0.8490 0.028 Uiso 1 1 calc R . .
C4 C 0.9527(12) 0.9155(8) 0.7966(8) 0.027(3) Uani 1 1 d U . .
H4 H 1.0072 0.9765 0.8108 0.032 Uiso 1 1 calc R . .
C5 C 0.8214(12) 0.9136(9) 0.7550(8) 0.025(3) Uani 1 1 d U . .
C6 C 0.7723(12) 1.0044(8) 0.7357(8) 0.026(3) Uani 1 1 d U . .
H6 H 0.8317 1.0634 0.7496 0.031 Uiso 1 1 calc R . .
C7 C 0.6437(12) 1.0088(8) 0.6983(8) 0.027(3) Uani 1 1 d U . .
H7 H 0.6131 1.0701 0.6864 0.033 Uiso 1 1 calc R . .
C8 C 0.5562(12) 0.9226(8) 0.6772(7) 0.023(3) Uani 1 1 d U . .
H8 H 0.4657 0.9267 0.6513 0.028 Uiso 1 1 calc R . .
C9 C 0.5960(12) 0.8310(8) 0.6924(8) 0.023(3) Uani 1 1 d U . .
C10 C 0.7336(11) 0.8247(8) 0.7311(7) 0.018(3) Uani 1 1 d U . .
C11 C 0.8627(11) 0.5488(8) 0.6808(7) 0.021(3) Uani 1 1 d U . .
C12 C 0.9494(12) 0.5914(9) 0.6273(8) 0.027(3) Uani 1 1 d U . .
H12 H 0.9364 0.6552 0.6116 0.032 Uiso 1 1 calc R . .
C13 C 1.0525(13) 0.5431(9) 0.5973(8) 0.031(3) Uani 1 1 d U . .
H13 H 1.1089 0.5732 0.5608 0.037 Uiso 1 1 calc R . .
C14 C 1.0733(11) 0.4509(9) 0.6205(8) 0.026(3) Uani 1 1 d U . .
H14 H 1.1438 0.4172 0.5996 0.031 Uiso 1 1 calc R . .
C15 C 0.9921(12) 0.4076(9) 0.6738(8) 0.029(3) Uani 1 1 d U . .
H15 H 1.0092 0.3451 0.6911 0.034 Uiso 1 1 calc R . .
C16 C 0.8865(12) 0.4539(8) 0.7024(8) 0.024(3) Uani 1 1 d U . .
H16 H 0.8290 0.4216 0.7370 0.029 Uiso 1 1 calc R . .
C21 C 0.6631(12) 0.5486(8) 0.7972(8) 0.023(3) Uani 1 1 d U . .
C22 C 0.7170(12) 0.5771(9) 0.8830(8) 0.028(3) Uani 1 1 d U . .
H22 H 0.7838 0.6318 0.8983 0.034 Uiso 1 1 calc R . .
C23 C 0.6706(13) 0.5234(9) 0.9464(8) 0.031(3) Uani 1 1 d U . .
H23 H 0.7061 0.5426 1.0054 0.037 Uiso 1 1 calc R . .
C24 C 0.5769(12) 0.4454(8) 0.9261(7) 0.023(3) Uani 1 1 d U . .
H24 H 0.5479 0.4096 0.9704 0.027 Uiso 1 1 calc R . .
C25 C 0.5238(11) 0.4177(8) 0.8421(7) 0.017(2) Uani 1 1 d U . .
H25 H 0.4572 0.3627 0.8280 0.021 Uiso 1 1 calc R . .
C26 C 0.5667(11) 0.4697(8) 0.7756(8) 0.022(3) Uani 1 1 d U . .
H26 H 0.5294 0.4504 0.7169 0.027 Uiso 1 1 calc R . .
C31 C 0.3975(11) 0.7038(8) 0.7629(7) 0.020(3) Uani 1 1 d U . .
C32 C 0.3162(12) 0.6146(9) 0.7606(8) 0.028(3) Uani 1 1 d U . .
H32 H 0.3073 0.5672 0.7113 0.033 Uiso 1 1 calc R . .
C33 C 0.2502(13) 0.5958(10) 0.8288(8) 0.037(3) Uani 1 1 d U . .
H33 H 0.1939 0.5361 0.8271 0.044 Uiso 1 1 calc R . .
C34 C 0.2658(12) 0.6639(10) 0.8997(8) 0.032(3) Uani 1 1 d U . .
H34 H 0.2188 0.6510 0.9470 0.039 Uiso 1 1 calc R . .
C35 C 0.3492(13) 0.7522(9) 0.9045(8) 0.030(3) Uani 1 1 d U . .
H35 H 0.3608 0.7981 0.9550 0.036 Uiso 1 1 calc R . .
C36 C 0.4143(12) 0.7712(9) 0.8342(7) 0.027(3) Uani 1 1 d U . .
H36 H 0.4705 0.8309 0.8356 0.033 Uiso 1 1 calc R . .
C41 C 0.3249(11) 0.7754(7) 0.5969(7) 0.016(2) Uani 1 1 d U . .
C42 C 0.2104(11) 0.8026(8) 0.6325(8) 0.023(3) Uani 1 1 d U . .
H42 H 0.2054 0.7980 0.6920 0.028 Uiso 1 1 calc R . .
C43 C 0.1054(12) 0.8358(9) 0.5821(8) 0.030(3) Uani 1 1 d U . .
H43 H 0.0288 0.8556 0.6071 0.035 Uiso 1 1 calc R . .
C44 C 0.1110(12) 0.8405(9) 0.4947(8) 0.030(3) Uani 1 1 d U . .
H44 H 0.0378 0.8621 0.4590 0.036 Uiso 1 1 calc R . .
C45 C 0.2237(12) 0.8136(8) 0.4607(8) 0.027(3) Uani 1 1 d U . .
H45 H 0.2281 0.8171 0.4009 0.033 Uiso 1 1 calc R . .
C46 C 0.3301(12) 0.7818(8) 0.5105(7) 0.022(3) Uani 1 1 d U . .
H46 H 0.4075 0.7640 0.4854 0.026 Uiso 1 1 calc R . .
C97 C 0.3045(13) 0.1720(9) 0.5911(8) 0.029(3) Uani 1 1 d U . .
H97 H 0.2276 0.1586 0.6249 0.035 Uiso 1 1 calc R . .
C98 C 0.3060(13) 0.1099(9) 0.9024(9) 0.034(3) Uani 1 1 d U . .
H98 H 0.2345 0.1101 0.8515 0.041 Uiso 1 1 calc R . .
C99 C -0.0647(12) 0.2646(8) 0.8859(8) 0.029(3) Uani 1 1 d U . .
H99 H -0.0097 0.2462 0.8389 0.034 Uiso 1 1 calc R . .
Cl1 Cl 0.0859(3) 0.1548(2) 0.7306(2) 0.0304(7) Uani 1 1 d . . .
Cl2 Cl 0.2564(3) 0.2499(2) 0.5124(2) 0.0371(8) Uani 1 1 d . . .
Cl3 Cl 0.3447(4) 0.0607(2) 0.5402(2) 0.0465(10) Uani 1 1 d . . .
Cl4 Cl 0.4483(3) 0.2313(2) 0.6622(2) 0.0377(8) Uani 1 1 d . . .
Cl5 Cl 0.3325(4) 0.2279(3) 0.9598(3) 0.0542(11) Uani 1 1 d . . .
Cl6 Cl 0.2488(4) 0.0230(3) 0.9697(3) 0.0521(10) Uani 1 1 d . . .
Cl7 Cl 0.4544(4) 0.0783(3) 0.8650(3) 0.0647(12) Uani 1 1 d . . .
Cl8 Cl -0.0413(4) 0.1821(3) 0.9643(3) 0.0535(11) Uani 1 1 d . . .
Cl9 Cl -0.0065(4) 0.3848(3) 0.9310(2) 0.0465(9) Uani 1 1 d . . .
Cl10 Cl -0.2342(3) 0.2556(2) 0.8407(2) 0.0431(9) Uani 1 1 d . . .

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
Au 0.0259(3) 0.0083(2) 0.0249(3) 0.00516(17) 0.00519(19) 0.00066(17)
Se 0.0230(7) 0.0110(6) 0.0260(7) 0.0027(5) 0.0026(5) 0.0030(5)
P1 0.0182(16) 0.0113(15) 0.0210(17) 0.0053(12) 0.0072(13) 0.0021(12)
P2 0.0179(16) 0.0069(14) 0.0201(16) 0.0025(12) 0.0018(13) -0.0007(11)
C1 0.030(6) 0.018(5) 0.030(6) 0.002(5) 0.007(5) -0.003(5)
C2 0.031(6) 0.012(5) 0.022(6) 0.000(4) 0.002(5) 0.002(5)
C3 0.020(5) 0.021(6) 0.028(6) 0.007(5) 0.000(5) -0.004(5)
C4 0.029(6) 0.011(5) 0.042(7) 0.007(5) 0.006(5) 0.002(5)
C5 0.026(6) 0.021(6) 0.028(6) 0.001(5) 0.004(5) -0.001(5)
C6 0.028(6) 0.013(5) 0.036(6) 0.002(5) 0.004(5) -0.003(5)
C7 0.028(6) 0.011(5) 0.045(7) 0.010(5) 0.008(5) 0.002(5)
C8 0.027(6) 0.017(5) 0.028(6) 0.006(5) 0.008(5) 0.007(5)
C9 0.028(6) 0.009(5) 0.031(6) 0.004(4) 0.006(5) -0.002(4)
C10 0.020(5) 0.011(5) 0.022(6) 0.000(4) 0.000(4) 0.001(4)
C11 0.019(5) 0.017(5) 0.026(6) 0.001(5) 0.001(5) 0.000(4)
C12 0.029(6) 0.016(5) 0.037(6) 0.008(5) 0.008(5) 0.005(5)
C13 0.038(6) 0.023(6) 0.028(6) -0.001(5) 0.001(5) -0.007(5)
C14 0.020(6) 0.024(6) 0.031(6) -0.002(5) -0.001(5) 0.000(5)
C15 0.030(6) 0.026(6) 0.030(6) 0.002(5) 0.001(5) 0.010(5)
C16 0.028(6) 0.020(5) 0.026(6) 0.011(5) -0.002(5) 0.003(5)
C21 0.032(6) 0.013(5) 0.025(6) 0.003(5) 0.004(5) 0.005(5)
C22 0.028(6) 0.028(6) 0.028(6) 0.005(5) 0.005(5) -0.003(5)
C23 0.038(6) 0.030(6) 0.029(6) 0.005(5) 0.015(5) 0.010(5)
C24 0.033(6) 0.017(5) 0.021(6) 0.006(5) 0.011(5) 0.004(5)
C25 0.020(5) 0.010(5) 0.024(6) 0.005(4) 0.014(5) -0.002(4)
C26 0.026(6) 0.015(5) 0.027(6) 0.004(5) 0.003(5) 0.004(5)
C31 0.024(6) 0.011(5) 0.027(6) 0.009(4) 0.002(5) 0.005(4)
C32 0.030(6) 0.024(6) 0.029(6) 0.008(5) 0.009(5) -0.002(5)
C33 0.040(7) 0.043(7) 0.031(6) 0.020(6) 0.006(5) 0.007(6)
C34 0.033(6) 0.036(6) 0.032(6) 0.015(5) 0.009(5) 0.004(5)
C35 0.044(7) 0.026(6) 0.020(6) 0.004(5) -0.002(5) 0.013(5)
C36 0.034(6) 0.025(6) 0.021(6) 0.001(5) 0.000(5) 0.008(5)
C41 0.021(5) 0.007(5) 0.019(5) 0.007(4) -0.003(4) 0.003(4)
C42 0.023(6) 0.022(6) 0.026(6) 0.009(5) 0.006(5) 0.001(5)
C43 0.025(6) 0.027(6) 0.037(6) 0.009(5) 0.002(5) 0.000(5)
C44 0.021(6) 0.023(6) 0.041(7) 0.013(5) -0.011(5) -0.005(5)
C45 0.031(6) 0.021(6) 0.029(6) 0.007(5) -0.002(5) -0.001(5)
C46 0.031(6) 0.008(5) 0.025(6) -0.004(4) 0.005(5) 0.003(4)
C97 0.036(6) 0.025(6) 0.026(6) 0.011(5) 0.004(5) -0.004(5)
C98 0.041(6) 0.023(6) 0.037(7) 0.000(5) 0.000(5) 0.006(5)
C99 0.038(6) 0.017(6) 0.031(6) 0.003(5) 0.009(5) 0.000(5)
Cl1 0.0364(18) 0.0228(16) 0.0345(19) 0.0097(14) 0.0087(15) 0.0027(13)
Cl2 0.042(2) 0.0263(18) 0.050(2) 0.0216(16) 0.0147(17) 0.0106(15)
Cl3 0.072(3) 0.0174(17) 0.049(2) 0.0022(16) 0.0061(19) 0.0044(17)
Cl4 0.045(2) 0.0274(18) 0.040(2) 0.0030(15) 0.0045(16) 0.0025(15)
Cl5 0.056(2) 0.027(2) 0.074(3) -0.0040(19) 0.000(2) -0.0058(17)
Cl6 0.055(2) 0.032(2) 0.071(3) 0.0238(19) 0.005(2) -0.0007(17)
Cl7 0.067(3) 0.059(3) 0.077(3) 0.015(2) 0.025(2) 0.025(2)
Cl8 0.066(3) 0.054(2) 0.053(2) 0.033(2) 0.021(2) 0.026(2)
Cl9 0.050(2) 0.035(2) 0.051(2) -0.0045(17) 0.0103(18) -0.0073(17)
Cl10 0.038(2) 0.0234(18) 0.065(3) 0.0010(17) -0.0011(18) 0.0056(15)

_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
Au P1 2.323(3) . ?
Au P2 2.341(3) . ?
Au Se 2.4432(15) . ?
Au Se 2.4511(13) 2_666 ?
Se Au 2.4510(13) 2_666 ?
P1 C11 1.784(11) . ?
P1 C1 1.789(12) . ?
P1 C21 1.820(12) . ?
P2 C9 1.805(11) . ?
P2 C41 1.818(10) . ?
P2 C31 1.828(12) . ?
C1 C2 1.360(16) . ?
C1 C10 1.478(15) . ?
C2 C3 1.416(15) . ?
C3 C4 1.353(15) . ?
C4 C5 1.383(16) . ?
C5 C6 1.428(16) . ?
C5 C10 1.428(15) . ?
C6 C7 1.350(16) . ?
C7 C8 1.394(16) . ?
C8 C9 1.388(15) . ?
C9 C10 1.441(15) . ?
C11 C12 1.409(16) . ?
C11 C16 1.413(15) . ?
C12 C13 1.380(16) . ?
C13 C14 1.380(17) . ?
C14 C15 1.377(17) . ?
C15 C16 1.378(16) . ?
C21 C26 1.370(16) . ?
C21 C22 1.388(16) . ?
C22 C23 1.395(16) . ?
C23 C24 1.344(16) . ?
C24 C25 1.359(15) . ?
C25 C26 1.410(15) . ?
C31 C36 1.363(15) . ?
C31 C32 1.405(16) . ?
C32 C33 1.359(16) . ?
C33 C34 1.363(17) . ?
C34 C35 1.400(17) . ?
C35 C36 1.385(16) . ?
C41 C46 1.372(15) . ?
C41 C42 1.397(15) . ?
C42 C43 1.369(16) . ?
C43 C44 1.386(17) . ?
C44 C45 1.369(17) . ?
C45 C46 1.366(16) . ?
C97 Cl3 1.758(13) . ?
C97 Cl2 1.762(12) . ?
C97 Cl4 1.780(12) . ?
C98 Cl7 1.734(13) . ?
C98 Cl5 1.758(12) . ?
C98 Cl6 1.776(14) . ?
C99 Cl10 1.737(12) . ?
C99 Cl9 1.750(12) . ?
C99 Cl8 1.762(12) . ?

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 Au P2 87.64(10) . . ?
P1 Au Se 171.86(7) . . ?
P2 Au Se 98.91(8) . . ?
P1 Au Se 92.29(8) . 2_666 ?
P2 Au Se 179.21(8) . 2_666 ?
Se Au Se 81.08(5) . 2_666 ?
Au Se Au 98.92(5) . 2_666 ?
C11 P1 C1 104.9(5) . . ?
C11 P1 C21 105.4(5) . . ?
C1 P1 C21 111.1(5) . . ?
C11 P1 Au 110.3(4) . . ?
C1 P1 Au 116.6(4) . . ?
C21 P1 Au 108.0(4) . . ?
C9 P2 C41 107.3(5) . . ?
C9 P2 C31 107.1(5) . . ?
C41 P2 C31 105.5(5) . . ?
C9 P2 Au 110.8(4) . . ?
C41 P2 Au 113.5(4) . . ?
C31 P2 Au 112.2(4) . . ?
C2 C1 C10 118.5(10) . . ?
C2 C1 P1 115.1(9) . . ?
C10 C1 P1 126.0(9) . . ?
C1 C2 C3 123.9(11) . . ?
C4 C3 C2 118.0(11) . . ?
C3 C4 C5 121.5(11) . . ?
C4 C5 C6 118.4(11) . . ?
C4 C5 C10 122.6(11) . . ?
C6 C5 C10 119.0(11) . . ?
C7 C6 C5 121.7(11) . . ?
C6 C7 C8 119.5(11) . . ?
C9 C8 C7 122.6(11) . . ?
C8 C9 C10 118.7(10) . . ?
C8 C9 P2 114.8(9) . . ?
C10 C9 P2 126.4(8) . . ?
C5 C10 C9 118.3(10) . . ?
C5 C10 C1 115.3(10) . . ?
C9 C10 C1 126.4(10) . . ?
C12 C11 C16 116.8(10) . . ?
C12 C11 P1 119.4(9) . . ?
C16 C11 P1 123.7(9) . . ?
C13 C12 C11 121.8(11) . . ?
C14 C13 C12 119.7(12) . . ?
C15 C14 C13 120.1(11) . . ?
C14 C15 C16 120.8(12) . . ?
C15 C16 C11 120.8(11) . . ?
C26 C21 C22 120.6(11) . . ?
C26 C21 P1 118.2(9) . . ?
C22 C21 P1 121.1(9) . . ?
C21 C22 C23 118.4(12) . . ?
C24 C23 C22 121.7(12) . . ?
C23 C24 C25 119.9(11) . . ?
C24 C25 C26 120.6(10) . . ?
C21 C26 C25 118.8(11) . . ?
C36 C31 C32 120.5(11) . . ?
C36 C31 P2 121.8(9) . . ?
C32 C31 P2 117.4(9) . . ?
C33 C32 C31 120.2(12) . . ?
C32 C33 C34 119.2(13) . . ?
C33 C34 C35 121.8(12) . . ?
C36 C35 C34 118.5(12) . . ?
C31 C36 C35 119.7(12) . . ?
C46 C41 C42 119.0(10) . . ?
C46 C41 P2 120.4(8) . . ?
C42 C41 P2 120.6(8) . . ?
C43 C42 C41 120.5(11) . . ?
C42 C43 C44 119.9(12) . . ?
C45 C44 C43 118.9(11) . . ?
C46 C45 C44 121.7(12) . . ?
C45 C46 C41 119.9(11) . . ?
Cl3 C97 Cl2 109.6(7) . . ?
Cl3 C97 Cl4 110.1(7) . . ?
Cl2 C97 Cl4 108.9(6) . . ?
Cl7 C98 Cl5 110.4(7) . . ?
Cl7 C98 Cl6 110.4(7) . . ?
Cl5 C98 Cl6 109.9(7) . . ?
Cl10 C99 Cl9 111.2(7) . . ?
Cl10 C99 Cl8 110.5(7) . . ?
Cl9 C99 Cl8 110.6(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
P1 Au Se Au -35.9(6) . . . 2_666 ?
P2 Au Se Au -179.20(8) . . . 2_666 ?
Se Au Se Au 0.0 2_666 . . 2_666 ?
P2 Au P1 C11 -160.7(4) . . . . ?
Se Au P1 C11 55.5(7) . . . . ?
Se Au P1 C11 20.1(4) 2_666 . . . ?
P2 Au P1 C1 -41.2(4) . . . . ?
Se Au P1 C1 175.0(6) . . . . ?
Se Au P1 C1 139.6(4) 2_666 . . . ?
P2 Au P1 C21 84.6(4) . . . . ?
Se Au P1 C21 -59.3(7) . . . . ?
Se Au P1 C21 -94.6(4) 2_666 . . . ?
P1 Au P2 C9 50.6(4) . . . . ?
Se Au P2 C9 -134.3(4) . . . . ?
Se Au P2 C9 136(6) 2_666 . . . ?
P1 Au P2 C41 171.4(4) . . . . ?
Se Au P2 C41 -13.5(4) . . . . ?
Se Au P2 C41 -103(6) 2_666 . . . ?
P1 Au P2 C31 -69.1(4) . . . . ?
Se Au P2 C31 106.1(4) . . . . ?
Se Au P2 C31 16(6) 2_666 . . . ?
C11 P1 C1 C2 -34.1(11) . . . . ?
C21 P1 C1 C2 79.3(10) . . . . ?
Au P1 C1 C2 -156.5(8) . . . . ?
C11 P1 C1 C10 139.1(10) . . . . ?
C21 P1 C1 C10 -107.5(11) . . . . ?
Au P1 C1 C10 16.7(12) . . . . ?
C10 C1 C2 C3 -1.5(18) . . . . ?
P1 C1 C2 C3 172.2(9) . . . . ?
C1 C2 C3 C4 -2.6(18) . . . . ?
C2 C3 C4 C5 3.6(18) . . . . ?
C3 C4 C5 C6 179.3(12) . . . . ?
C3 C4 C5 C10 -0.4(19) . . . . ?
C4 C5 C6 C7 -177.4(12) . . . . ?
C10 C5 C6 C7 2.4(18) . . . . ?
C5 C6 C7 C8 -0.4(19) . . . . ?
C6 C7 C8 C9 -0.6(19) . . . . ?
C7 C8 C9 C10 -0.4(18) . . . . ?
C7 C8 C9 P2 177.9(9) . . . . ?
C41 P2 C9 C8 13.9(11) . . . . ?
C31 P2 C9 C8 -98.9(10) . . . . ?
Au P2 C9 C8 138.4(8) . . . . ?
C41 P2 C9 C10 -168.0(10) . . . . ?
C31 P2 C9 C10 79.2(11) . . . . ?
Au P2 C9 C10 -43.5(11) . . . . ?
C4 C5 C10 C9 176.5(11) . . . . ?
C6 C5 C10 C9 -3.3(17) . . . . ?
C4 C5 C10 C1 -3.6(17) . . . . ?
C6 C5 C10 C1 176.6(11) . . . . ?
C8 C9 C10 C5 2.3(17) . . . . ?
P2 C9 C10 C5 -175.7(9) . . . . ?
C8 C9 C10 C1 -177.5(11) . . . . ?
P2 C9 C10 C1 4.4(18) . . . . ?
C2 C1 C10 C5 4.5(16) . . . . ?
P1 C1 C10 C5 -168.5(9) . . . . ?
C2 C1 C10 C9 -175.7(11) . . . . ?
P1 C1 C10 C9 11.4(18) . . . . ?
C1 P1 C11 C12 -49.8(11) . . . . ?
C21 P1 C11 C12 -167.2(9) . . . . ?
Au P1 C11 C12 76.5(10) . . . . ?
C1 P1 C11 C16 135.3(10) . . . . ?
C21 P1 C11 C16 18.0(11) . . . . ?
Au P1 C11 C16 -98.4(10) . . . . ?
C16 C11 C12 C13 0.1(17) . . . . ?
P1 C11 C12 C13 -175.1(9) . . . . ?
C11 C12 C13 C14 -0.7(19) . . . . ?
C12 C13 C14 C15 -0.4(18) . . . . ?
C13 C14 C15 C16 2.2(18) . . . . ?
C14 C15 C16 C11 -2.9(18) . . . . ?
C12 C11 C16 C15 1.7(17) . . . . ?
P1 C11 C16 C15 176.7(9) . . . . ?
C11 P1 C21 C26 -88.7(10) . . . . ?
C1 P1 C21 C26 158.2(9) . . . . ?
Au P1 C21 C26 29.2(10) . . . . ?
C11 P1 C21 C22 88.7(10) . . . . ?
C1 P1 C21 C22 -24.4(11) . . . . ?
Au P1 C21 C22 -153.4(9) . . . . ?
C26 C21 C22 C23 0.0(17) . . . . ?
P1 C21 C22 C23 -177.3(9) . . . . ?
C21 C22 C23 C24 0.6(18) . . . . ?
C22 C23 C24 C25 -0.8(18) . . . . ?
C23 C24 C25 C26 0.4(17) . . . . ?
C22 C21 C26 C25 -0.3(17) . . . . ?
P1 C21 C26 C25 177.1(8) . . . . ?
C24 C25 C26 C21 0.1(16) . . . . ?
C9 P2 C31 C36 20.6(11) . . . . ?
C41 P2 C31 C36 -93.5(10) . . . . ?
Au P2 C31 C36 142.4(9) . . . . ?
C9 P2 C31 C32 -165.7(9) . . . . ?
C41 P2 C31 C32 80.3(10) . . . . ?
Au P2 C31 C32 -43.9(10) . . . . ?
C36 C31 C32 C33 1.9(18) . . . . ?
P2 C31 C32 C33 -171.9(9) . . . . ?
C31 C32 C33 C34 -1.1(19) . . . . ?
C32 C33 C34 C35 -0.7(19) . . . . ?
C33 C34 C35 C36 1.6(19) . . . . ?
C32 C31 C36 C35 -1.0(17) . . . . ?
P2 C31 C36 C35 172.6(9) . . . . ?
C34 C35 C36 C31 -0.8(17) . . . . ?
C9 P2 C41 C46 80.6(10) . . . . ?
C31 P2 C41 C46 -165.5(9) . . . . ?
Au P2 C41 C46 -42.2(10) . . . . ?
C9 P2 C41 C42 -100.5(10) . . . . ?
C31 P2 C41 C42 13.5(10) . . . . ?
Au P2 C41 C42 136.8(8) . . . . ?
C46 C41 C42 C43 -0.5(17) . . . . ?
P2 C41 C42 C43 -179.5(9) . . . . ?
C41 C42 C43 C44 1.5(18) . . . . ?
C42 C43 C44 C45 -1.4(18) . . . . ?
C43 C44 C45 C46 0.4(18) . . . . ?
C44 C45 C46 C41 0.5(18) . . . . ?
C42 C41 C46 C45 -0.5(17) . . . . ?
P2 C41 C46 C45 178.5(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.550
_refine_diff_density_min         -1.722
_refine_diff_density_rms         0.243


# Attachment '- Saudi2.cif'

data_saudi2
_database_code_depnum_ccdc_archive 'CCDC 837549'
#TrackingRef '- Saudi2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H22 Au Br5 P2 S'
_chemical_formula_weight         1012.94

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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   10.3072(6)
_cell_length_b                   13.378(2)
_cell_length_c                   21.0032(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.302(7)
_cell_angle_gamma                90.00
_cell_volume                     2895.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8923
_cell_measurement_theta_min      2.1769
_cell_measurement_theta_max      28.3504

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_absorpt_coefficient_mu    12.178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
'Thu May 06 09:09:16 2010'
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44975
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_sigmaI/netI    0.1174
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         25.34
_reflns_number_total             5293
_reflns_number_gt                3222
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
'Thu May 06 09:09:16 2010'
;
_computing_cell_refinement       
;
'Thu May 06 09:09:16 2010'
;
_computing_data_reduction        
;
'Thu May 06 09:09:16 2010'
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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^)+(0.0000P)^2^+0.0000P] 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_extinction_coef       ?
_refine_ls_number_reflns         5293
_refine_ls_number_parameters     307
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0300
_refine_ls_wR_factor_gt          0.0286
_refine_ls_goodness_of_fit_ref   0.675
_refine_ls_restrained_S_all      0.671
_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
Au Au 0.32974(2) 0.462348(17) 0.329967(11) 0.01092(6) Uani 1 1 d . . .
Br1 Br 0.28482(5) 0.28246(4) 0.33848(3) 0.01687(15) Uani 1 1 d . . .
Br2 Br 0.11797(5) 0.50603(4) 0.37015(3) 0.01557(15) Uani 1 1 d . . .
Br3 Br 0.14056(6) 0.71330(5) 0.00492(3) 0.03281(18) Uani 1 1 d . . .
Br4 Br 0.22621(5) 0.58352(4) 0.07740(3) 0.01737(15) Uani 1 1 d . . .
Br5 Br 0.29625(5) 0.45604(4) 0.16764(3) 0.01977(15) Uani 1 1 d . . .
P1 P 0.63246(13) 0.54409(11) 0.28609(7) 0.0134(4) Uani 1 1 d . . .
P2 P 0.37541(13) 0.63072(11) 0.32274(7) 0.0119(4) Uani 1 1 d . . .
S S 0.53400(13) 0.41241(10) 0.29681(7) 0.0144(4) Uani 1 1 d . . .
C1 C 0.5117(4) 0.6380(4) 0.2689(2) 0.0101(13) Uani 1 1 d U . .
H1A H 0.4791 0.6297 0.2245 0.012 Uiso 1 1 calc R . .
H1B H 0.5520 0.7050 0.2725 0.012 Uiso 1 1 calc R . .
C11 C 0.7320(4) 0.5375(4) 0.2180(2) 0.0082(12) Uani 1 1 d U . .
C12 C 0.8637(5) 0.5592(3) 0.2228(3) 0.0151(14) Uani 1 1 d U . .
H12 H 0.9033 0.5741 0.2629 0.018 Uiso 1 1 calc R . .
C13 C 0.9367(5) 0.5587(4) 0.1678(3) 0.0196(15) Uani 1 1 d U . .
H13 H 1.0268 0.5735 0.1704 0.024 Uiso 1 1 calc R . .
C14 C 0.8791(4) 0.5369(4) 0.1098(2) 0.0159(13) Uani 1 1 d U . .
H14 H 0.9298 0.5394 0.0726 0.019 Uiso 1 1 calc R . .
C15 C 0.7493(5) 0.5113(3) 0.1042(3) 0.0190(15) Uani 1 1 d U . .
H15 H 0.7116 0.4935 0.0641 0.023 Uiso 1 1 calc R . .
C16 C 0.6748(5) 0.5123(3) 0.1592(2) 0.0122(14) Uani 1 1 d U . .
H16 H 0.5852 0.4958 0.1565 0.015 Uiso 1 1 calc R . .
C21 C 0.7240(5) 0.5756(4) 0.3560(3) 0.0123(14) Uani 1 1 d U . .
C22 C 0.7605(5) 0.6738(4) 0.3683(3) 0.0152(14) Uani 1 1 d U . .
H22 H 0.7401 0.7248 0.3382 0.018 Uiso 1 1 calc R . .
C23 C 0.8266(5) 0.6975(4) 0.4243(3) 0.0218(16) Uani 1 1 d U . .
H23 H 0.8512 0.7648 0.4327 0.026 Uiso 1 1 calc R . .
C24 C 0.8569(5) 0.6233(4) 0.4683(3) 0.0212(15) Uani 1 1 d U . .
H24 H 0.8997 0.6399 0.5074 0.025 Uiso 1 1 calc R . .
C25 C 0.8250(5) 0.5259(4) 0.4552(2) 0.0198(15) Uani 1 1 d U . .
H25 H 0.8497 0.4747 0.4844 0.024 Uiso 1 1 calc R . .
C26 C 0.7570(4) 0.5015(4) 0.3995(2) 0.0145(14) Uani 1 1 d U . .
H26 H 0.7332 0.4340 0.3913 0.017 Uiso 1 1 calc R . .
C31 C 0.4258(4) 0.6791(4) 0.3984(2) 0.0081(13) Uani 1 1 d U . .
C32 C 0.4671(4) 0.7801(4) 0.4007(3) 0.0169(14) Uani 1 1 d U . .
H32 H 0.4634 0.8196 0.3631 0.020 Uiso 1 1 calc R . .
C33 C 0.5122(5) 0.8211(4) 0.4565(3) 0.0165(15) Uani 1 1 d U . .
H33 H 0.5393 0.8890 0.4576 0.020 Uiso 1 1 calc R . .
C34 C 0.5183(5) 0.7650(4) 0.5105(3) 0.0192(15) Uani 1 1 d U . .
H34 H 0.5484 0.7941 0.5493 0.023 Uiso 1 1 calc R . .
C35 C 0.4806(5) 0.6650(4) 0.5090(3) 0.0214(16) Uani 1 1 d U . .
H35 H 0.4878 0.6254 0.5465 0.026 Uiso 1 1 calc R . .
C36 C 0.4332(5) 0.6239(4) 0.4537(2) 0.0133(14) Uani 1 1 d U . .
H36 H 0.4049 0.5564 0.4533 0.016 Uiso 1 1 calc R . .
C41 C 0.2478(4) 0.7076(4) 0.2888(3) 0.0104(13) Uani 1 1 d U . .
C42 C 0.2304(5) 0.7202(4) 0.2250(3) 0.0147(14) Uani 1 1 d U . .
H42 H 0.2904 0.6913 0.1967 0.018 Uiso 1 1 calc R . .
C43 C 0.1257(5) 0.7751(4) 0.2004(3) 0.0177(15) Uani 1 1 d U . .
H43 H 0.1126 0.7827 0.1558 0.021 Uiso 1 1 calc R . .
C44 C 0.0412(5) 0.8183(4) 0.2428(3) 0.0233(16) Uani 1 1 d U . .
H44 H -0.0308 0.8556 0.2267 0.028 Uiso 1 1 calc R . .
C45 C 0.0592(5) 0.8084(4) 0.3078(3) 0.0155(14) Uani 1 1 d U . .
H45 H 0.0005 0.8390 0.3361 0.019 Uiso 1 1 calc R . .
C46 C 0.1641(4) 0.7531(4) 0.3318(3) 0.0160(15) Uani 1 1 d U . .
H46 H 0.1787 0.7464 0.3764 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
Au 0.01118(12) 0.00878(12) 0.01278(14) -0.00036(13) -0.00006(10) 0.00007(12)
Br1 0.0171(3) 0.0088(3) 0.0247(4) -0.0010(3) 0.0004(3) -0.0017(3)
Br2 0.0119(3) 0.0168(4) 0.0181(4) -0.0018(3) 0.0031(3) 0.0005(3)
Br3 0.0346(4) 0.0425(4) 0.0215(4) 0.0138(3) 0.0036(3) 0.0116(4)
Br4 0.0157(3) 0.0236(4) 0.0129(4) 0.0003(3) 0.0020(3) 0.0020(3)
Br5 0.0215(3) 0.0183(3) 0.0194(4) -0.0006(3) -0.0024(3) 0.0041(3)
P1 0.0130(8) 0.0103(8) 0.0170(10) 0.0015(8) 0.0010(7) 0.0012(8)
P2 0.0144(9) 0.0099(9) 0.0114(10) 0.0004(7) -0.0010(8) 0.0016(7)
S 0.0150(8) 0.0092(8) 0.0189(10) 0.0005(7) 0.0006(7) -0.0006(7)
C1 0.011(2) 0.008(2) 0.011(2) 0.0012(18) -0.0003(19) 0.0007(18)
C11 0.006(2) 0.010(2) 0.008(2) 0.0013(19) 0.0016(18) 0.0012(19)
C12 0.017(2) 0.012(2) 0.016(2) -0.0001(19) -0.0010(19) 0.0019(18)
C13 0.018(2) 0.018(2) 0.023(2) 0.0017(19) 0.004(2) 0.0006(19)
C14 0.016(2) 0.014(2) 0.018(2) -0.001(2) 0.0048(19) 0.002(2)
C15 0.022(2) 0.017(2) 0.018(2) -0.0041(19) -0.0001(19) 0.0020(19)
C16 0.012(2) 0.011(2) 0.014(2) 0.0018(18) 0.0025(19) 0.0000(19)
C21 0.010(2) 0.015(2) 0.011(2) -0.0014(18) 0.0032(19) 0.0004(18)
C22 0.015(2) 0.016(2) 0.015(2) 0.0034(19) 0.0012(19) -0.0021(19)
C23 0.021(2) 0.020(2) 0.024(2) -0.001(2) 0.003(2) -0.0049(19)
C24 0.022(2) 0.023(2) 0.019(2) -0.003(2) 0.000(2) 0.000(2)
C25 0.023(2) 0.021(2) 0.016(2) 0.002(2) 0.0014(19) 0.000(2)
C26 0.014(2) 0.015(2) 0.015(2) 0.0017(19) 0.0038(19) -0.0018(18)
C31 0.007(2) 0.010(2) 0.007(2) -0.0030(18) 0.0006(18) 0.0033(18)
C32 0.016(2) 0.017(2) 0.018(2) 0.0021(19) 0.002(2) 0.0029(19)
C33 0.017(2) 0.015(2) 0.018(2) 0.0010(19) -0.001(2) 0.0014(19)
C34 0.018(2) 0.022(2) 0.018(2) -0.005(2) -0.002(2) 0.0032(19)
C35 0.023(2) 0.022(2) 0.020(2) 0.005(2) -0.003(2) 0.0013(19)
C36 0.016(2) 0.011(2) 0.012(2) 0.0001(19) 0.0001(19) -0.0005(19)
C41 0.008(2) 0.011(2) 0.012(2) 0.0000(19) 0.0010(19) 0.0017(18)
C42 0.014(2) 0.016(2) 0.015(2) -0.0009(19) 0.0021(19) 0.0017(19)
C43 0.016(2) 0.017(2) 0.020(2) 0.0011(19) -0.003(2) -0.0019(19)
C44 0.021(2) 0.021(2) 0.028(3) 0.003(2) -0.005(2) 0.0015(19)
C45 0.015(2) 0.014(2) 0.018(2) -0.0009(19) 0.0012(19) 0.0008(19)
C46 0.016(2) 0.017(2) 0.014(2) -0.0004(19) 0.0014(19) -0.0030(19)

_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
Au P2 2.3069(15) . ?
Au S 2.3304(13) . ?
Au Br2 2.4294(6) . ?
Au Br1 2.4579(7) . ?
Br3 Br4 2.4597(9) . ?
Br4 Br5 2.6382(8) . ?
P1 C21 1.778(5) . ?
P1 C11 1.781(4) . ?
P1 C1 1.800(5) . ?
P1 S 2.048(2) . ?
P2 C31 1.783(5) . ?
P2 C41 1.804(5) . ?
P2 C1 1.826(4) . ?
C11 C12 1.389(6) . ?
C11 C16 1.398(6) . ?
C12 C13 1.393(6) . ?
C13 C14 1.373(6) . ?
C14 C15 1.384(6) . ?
C15 C16 1.401(6) . ?
C21 C26 1.386(6) . ?
C21 C22 1.390(6) . ?
C22 C23 1.382(7) . ?
C23 C24 1.387(7) . ?
C24 C25 1.370(7) . ?
C25 C26 1.388(6) . ?
C31 C36 1.376(6) . ?
C31 C32 1.417(6) . ?
C32 C33 1.367(7) . ?
C33 C34 1.360(7) . ?
C34 C35 1.394(6) . ?
C35 C36 1.366(7) . ?
C41 C42 1.358(6) . ?
C41 C46 1.402(6) . ?
C42 C43 1.394(6) . ?
C43 C44 1.385(6) . ?
C44 C45 1.381(7) . ?
C45 C46 1.395(6) . ?

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 Au S 94.19(5) . . ?
P2 Au Br2 88.53(4) . . ?
S Au Br2 176.15(4) . . ?
P2 Au Br1 179.01(4) . . ?
S Au Br1 85.07(4) . . ?
Br2 Au Br1 92.179(19) . . ?
Br3 Br4 Br5 171.67(3) . . ?
C21 P1 C11 111.8(2) . . ?
C21 P1 C1 110.6(2) . . ?
C11 P1 C1 106.3(2) . . ?
C21 P1 S 111.58(19) . . ?
C11 P1 S 109.99(19) . . ?
C1 P1 S 106.27(16) . . ?
C31 P2 C41 109.9(2) . . ?
C31 P2 C1 108.7(2) . . ?
C41 P2 C1 106.8(2) . . ?
C31 P2 Au 110.58(18) . . ?
C41 P2 Au 115.75(17) . . ?
C1 P2 Au 104.71(16) . . ?
P1 S Au 103.86(6) . . ?
P1 C1 P2 112.1(3) . . ?
C12 C11 C16 120.4(5) . . ?
C12 C11 P1 120.8(4) . . ?
C16 C11 P1 118.8(4) . . ?
C11 C12 C13 119.0(5) . . ?
C14 C13 C12 120.4(5) . . ?
C13 C14 C15 121.7(5) . . ?
C14 C15 C16 118.3(5) . . ?
C11 C16 C15 120.1(5) . . ?
C26 C21 C22 119.5(5) . . ?
C26 C21 P1 119.6(4) . . ?
C22 C21 P1 120.9(4) . . ?
C23 C22 C21 120.1(5) . . ?
C22 C23 C24 120.1(6) . . ?
C25 C24 C23 119.8(6) . . ?
C24 C25 C26 120.5(5) . . ?
C21 C26 C25 119.9(5) . . ?
C36 C31 C32 118.2(5) . . ?
C36 C31 P2 124.5(4) . . ?
C32 C31 P2 117.2(4) . . ?
C33 C32 C31 120.5(5) . . ?
C34 C33 C32 120.2(5) . . ?
C33 C34 C35 120.2(6) . . ?
C36 C35 C34 119.9(6) . . ?
C35 C36 C31 120.9(5) . . ?
C42 C41 C46 120.9(5) . . ?
C42 C41 P2 122.7(4) . . ?
C46 C41 P2 116.5(4) . . ?
C41 C42 C43 120.9(5) . . ?
C44 C43 C42 118.4(5) . . ?
C45 C44 C43 121.5(5) . . ?
C44 C45 C46 119.6(5) . . ?
C45 C46 C41 118.7(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
S Au P2 C31 -96.02(17) . . . . ?
Br2 Au P2 C31 81.26(17) . . . . ?
Br1 Au P2 C31 -55(3) . . . . ?
S Au P2 C41 138.2(2) . . . . ?
Br2 Au P2 C41 -44.57(19) . . . . ?
Br1 Au P2 C41 180(100) . . . . ?
S Au P2 C1 20.89(18) . . . . ?
Br2 Au P2 C1 -161.83(17) . . . . ?
Br1 Au P2 C1 62(3) . . . . ?
C21 P1 S Au 94.01(18) . . . . ?
C11 P1 S Au -141.38(17) . . . . ?
C1 P1 S Au -26.67(19) . . . . ?
P2 Au S P1 2.92(8) . . . . ?
Br2 Au S P1 -132.1(6) . . . . ?
Br1 Au S P1 -176.43(7) . . . . ?
C21 P1 C1 P2 -74.6(3) . . . . ?
C11 P1 C1 P2 163.9(3) . . . . ?
S P1 C1 P2 46.7(3) . . . . ?
C31 P2 C1 P1 74.6(3) . . . . ?
C41 P2 C1 P1 -166.8(3) . . . . ?
Au P2 C1 P1 -43.6(3) . . . . ?
C21 P1 C11 C12 -2.1(5) . . . . ?
C1 P1 C11 C12 118.7(4) . . . . ?
S P1 C11 C12 -126.7(4) . . . . ?
C21 P1 C11 C16 179.2(4) . . . . ?
C1 P1 C11 C16 -60.0(5) . . . . ?
S P1 C11 C16 54.7(4) . . . . ?
C16 C11 C12 C13 2.2(8) . . . . ?
P1 C11 C12 C13 -176.4(4) . . . . ?
C11 C12 C13 C14 -0.2(8) . . . . ?
C12 C13 C14 C15 -2.4(8) . . . . ?
C13 C14 C15 C16 2.8(8) . . . . ?
C12 C11 C16 C15 -1.8(7) . . . . ?
P1 C11 C16 C15 176.9(4) . . . . ?
C14 C15 C16 C11 -0.7(7) . . . . ?
C11 P1 C21 C26 -102.5(4) . . . . ?
C1 P1 C21 C26 139.3(4) . . . . ?
S P1 C21 C26 21.2(4) . . . . ?
C11 P1 C21 C22 78.9(5) . . . . ?
C1 P1 C21 C22 -39.4(5) . . . . ?
S P1 C21 C22 -157.5(4) . . . . ?
C26 C21 C22 C23 -1.6(7) . . . . ?
P1 C21 C22 C23 177.1(4) . . . . ?
C21 C22 C23 C24 0.2(8) . . . . ?
C22 C23 C24 C25 2.1(8) . . . . ?
C23 C24 C25 C26 -3.1(8) . . . . ?
C22 C21 C26 C25 0.6(7) . . . . ?
P1 C21 C26 C25 -178.0(3) . . . . ?
C24 C25 C26 C21 1.7(7) . . . . ?
C41 P2 C31 C36 127.5(4) . . . . ?
C1 P2 C31 C36 -115.9(4) . . . . ?
Au P2 C31 C36 -1.5(5) . . . . ?
C41 P2 C31 C32 -55.8(4) . . . . ?
C1 P2 C31 C32 60.8(4) . . . . ?
Au P2 C31 C32 175.2(3) . . . . ?
C36 C31 C32 C33 -0.3(7) . . . . ?
P2 C31 C32 C33 -177.3(4) . . . . ?
C31 C32 C33 C34 0.3(8) . . . . ?
C32 C33 C34 C35 1.0(8) . . . . ?
C33 C34 C35 C36 -2.2(8) . . . . ?
C34 C35 C36 C31 2.1(8) . . . . ?
C32 C31 C36 C35 -0.8(7) . . . . ?
P2 C31 C36 C35 175.8(4) . . . . ?
C31 P2 C41 C42 149.2(4) . . . . ?
C1 P2 C41 C42 31.4(5) . . . . ?
Au P2 C41 C42 -84.7(4) . . . . ?
C31 P2 C41 C46 -32.0(5) . . . . ?
C1 P2 C41 C46 -149.7(4) . . . . ?
Au P2 C41 C46 94.2(4) . . . . ?
C46 C41 C42 C43 -2.9(8) . . . . ?
P2 C41 C42 C43 175.9(4) . . . . ?
C41 C42 C43 C44 1.4(8) . . . . ?
C42 C43 C44 C45 0.3(8) . . . . ?
C43 C44 C45 C46 -0.5(8) . . . . ?
C44 C45 C46 C41 -1.0(7) . . . . ?
C42 C41 C46 C45 2.6(8) . . . . ?
P2 C41 C46 C45 -176.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.313
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.136


# Attachment 'Vietnam.cif'

data_vietnam
_database_code_depnum_ccdc_archive 'CCDC 837550'
#TrackingRef 'Vietnam.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30.50 H25 Au Br5 Cl P2 S'
_chemical_formula_weight         1117.47

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'
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'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.948(2)
_cell_length_b                   16.397(3)
_cell_length_c                   16.986(3)
_cell_angle_alpha                117.927(15)
_cell_angle_beta                 94.835(12)
_cell_angle_gamma                108.542(15)
_cell_volume                     3349.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7431
_cell_measurement_theta_min      2.2349
_cell_measurement_theta_max      29.3239

_exptl_crystal_description       rhomb
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2100
_exptl_absorpt_coefficient_mu    10.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.30665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            94741
_diffrn_reflns_av_R_equivalents  0.2035
_diffrn_reflns_av_sigmaI/netI    0.3430
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         25.03
_reflns_number_total             11848
_reflns_number_gt                4224
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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^)+(0.0172P)^2^+0.0000P] 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_extinction_coef       ?
_refine_ls_number_reflns         11848
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   0.605
_refine_ls_restrained_S_all      0.605
_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 0.62859(4) 0.30543(4) 0.32401(4) 0.02476(16) Uani 1 1 d . . .
Au2 Au 0.65892(4) 0.30883(4) 0.78433(4) 0.03045(17) Uani 1 1 d . . .
Br1 Br -0.02253(10) 0.14541(10) 0.11353(9) 0.0294(4) Uani 1 1 d . . .
Br2 Br 0.96253(10) 1.12777(10) 0.62814(9) 0.0289(4) Uani 1 1 d . . .
Br3 Br 0.56757(10) 0.32453(10) 0.19960(9) 0.0308(4) Uani 1 1 d . . .
Br4 Br 0.46578(10) 0.18584(11) 0.29402(9) 0.0378(4) Uani 1 1 d . . .
Br5 Br 0.68491(10) 0.29315(10) 0.45390(9) 0.0318(4) Uani 1 1 d . . .
Br6 Br 0.79332(10) 0.42048(10) 0.35090(10) 0.0390(4) Uani 1 1 d . . .
Br7 Br 0.68057(11) 0.38801(10) 0.69466(9) 0.0389(4) Uani 1 1 d . . .
Br8 Br 0.51342(10) 0.34154(10) 0.80964(9) 0.0370(4) Uani 1 1 d . . .
Br9 Br 0.63072(12) 0.21561(12) 0.86224(10) 0.0522(5) Uani 1 1 d . . .
Br10 Br 0.80985(10) 0.28672(11) 0.76727(9) 0.0405(4) Uani 1 1 d . . .
P1' P 0.8274(2) 0.7373(3) 0.4029(2) 0.0219(9) Uani 1 1 d . . .
P1 P 0.2378(3) 0.0688(3) -0.0629(2) 0.0245(10) Uani 1 1 d . . .
P2' P 0.7523(2) 0.8984(3) 0.5315(2) 0.0223(9) Uani 1 1 d . . .
P2 P 0.1916(3) 0.2485(3) 0.0789(2) 0.0243(10) Uani 1 1 d . . .
S1 S 0.1270(2) 0.0889(2) 0.0050(2) 0.0189(9) Uani 1 1 d . . .
S2 S 0.8760(2) 0.8960(2) 0.4789(2) 0.0206(9) Uani 1 1 d . . .
C11' C 0.7104(8) 0.6960(9) 0.4263(7) 0.019(3) Uiso 1 1 d . . .
C11 C 0.3278(8) 0.1977(8) -0.0096(7) 0.019(3) Uiso 1 1 d . . .
C12' C 0.6783(8) 0.7677(8) 0.4764(7) 0.015(3) Uiso 1 1 d . . .
C12 C 0.3074(8) 0.2735(8) 0.0529(7) 0.015(3) Uiso 1 1 d . . .
C13 C 0.3757(8) 0.3756(9) 0.0968(7) 0.021(3) Uiso 1 1 d . . .
H13 H 0.3621 0.4289 0.1417 0.025 Uiso 1 1 calc R . .
C13' C 0.5823(9) 0.7355(9) 0.4876(8) 0.030(4) Uiso 1 1 d . . .
H13' H 0.5573 0.7840 0.5219 0.036 Uiso 1 1 calc R . .
C14 C 0.4635(8) 0.3953(9) 0.0721(7) 0.020(3) Uiso 1 1 d . . .
H14 H 0.5111 0.4626 0.1003 0.024 Uiso 1 1 calc R . .
C14' C 0.5265(9) 0.6357(9) 0.4492(7) 0.022(3) Uiso 1 1 d . . .
H14' H 0.4620 0.6147 0.4556 0.026 Uiso 1 1 calc R . .
C15 C 0.4801(9) 0.3155(9) 0.0061(7) 0.021(3) Uiso 1 1 d . . .
H15 H 0.5398 0.3293 -0.0106 0.025 Uiso 1 1 calc R . .
C15' C 0.5629(8) 0.5636(8) 0.4005(7) 0.013(3) Uiso 1 1 d . . .
H15' H 0.5238 0.4942 0.3760 0.016 Uiso 1 1 calc R . .
C16' C 0.6565(8) 0.5924(9) 0.3872(7) 0.027(3) Uiso 1 1 d . . .
H16' H 0.6820 0.5442 0.3535 0.032 Uiso 1 1 calc R . .
C16 C 0.4125(8) 0.2159(9) -0.0368(8) 0.024(3) Uiso 1 1 d . . .
H16 H 0.4244 0.1622 -0.0833 0.029 Uiso 1 1 calc R . .
C21 C 0.1970(9) 0.0163(8) -0.1869(8) 0.019(3) Uiso 1 1 d . . .
C21' C 0.7957(8) 0.6804(9) 0.2803(8) 0.021(3) Uiso 1 1 d . . .
C22' C 0.7839(8) 0.5832(8) 0.2262(7) 0.020(3) Uiso 1 1 d . . .
H22' H 0.8059 0.5509 0.2529 0.024 Uiso 1 1 calc R . .
C22 C 0.2460(9) -0.0359(9) -0.2434(8) 0.034(4) Uiso 1 1 d . . .
H22 H 0.2975 -0.0461 -0.2179 0.040 Uiso 1 1 calc R . .
C23 C 0.2179(9) -0.0730(9) -0.3384(9) 0.043(4) Uiso 1 1 d . . .
H23 H 0.2485 -0.1106 -0.3792 0.051 Uiso 1 1 calc R . .
C23' C 0.7388(8) 0.5303(9) 0.1301(7) 0.020(3) Uiso 1 1 d . . .
H23' H 0.7266 0.4611 0.0914 0.024 Uiso 1 1 calc R . .
C24 C 0.1438(8) -0.0533(8) -0.3713(8) 0.026(3) Uiso 1 1 d . . .
H24 H 0.1256 -0.0766 -0.4354 0.032 Uiso 1 1 calc R . .
C24' C 0.7133(8) 0.5807(9) 0.0945(8) 0.030(4) Uiso 1 1 d . . .
H24' H 0.6865 0.5465 0.0293 0.036 Uiso 1 1 calc R . .
C25' C 0.7241(8) 0.6782(9) 0.1475(8) 0.028(4) Uiso 1 1 d . . .
H25' H 0.7031 0.7098 0.1195 0.033 Uiso 1 1 calc R . .
C25 C 0.0968(8) -0.0031(8) -0.3166(7) 0.020(3) Uiso 1 1 d . . .
H25 H 0.0457 0.0075 -0.3422 0.024 Uiso 1 1 calc R . .
C26' C 0.7664(8) 0.7314(9) 0.2434(8) 0.026(3) Uiso 1 1 d . . .
H26' H 0.7749 0.7995 0.2819 0.032 Uiso 1 1 calc R . .
C26 C 0.1233(8) 0.0331(8) -0.2228(8) 0.025(3) Uiso 1 1 d . . .
H26 H 0.0910 0.0694 -0.1833 0.030 Uiso 1 1 calc R . .
C31' C 0.9092(8) 0.7005(8) 0.4460(8) 0.016(3) Uiso 1 1 d . . .
C31 C 0.2921(8) -0.0028(9) -0.0395(8) 0.016(3) Uiso 1 1 d . . .
C32' C 0.9067(9) 0.7041(8) 0.5291(8) 0.023(3) Uiso 1 1 d . . .
H32' H 0.8581 0.7198 0.5585 0.028 Uiso 1 1 calc R . .
C32 C 0.3710(8) 0.0461(9) 0.0402(7) 0.022(3) Uiso 1 1 d . . .
H32 H 0.3946 0.1168 0.0825 0.027 Uiso 1 1 calc R . .
C33 C 0.4140(9) -0.0098(9) 0.0562(8) 0.031(4) Uiso 1 1 d . . .
H33 H 0.4648 0.0218 0.1115 0.037 Uiso 1 1 calc R . .
C33' C 0.9760(9) 0.6846(8) 0.5683(8) 0.026(3) Uiso 1 1 d . . .
H33' H 0.9751 0.6873 0.6253 0.032 Uiso 1 1 calc R . .
C34 C 0.3843(8) -0.1081(9) -0.0058(8) 0.025(3) Uiso 1 1 d . . .
H34 H 0.4173 -0.1437 0.0061 0.030 Uiso 1 1 calc R . .
C34' C 1.0448(9) 0.6617(9) 0.5267(8) 0.041(4) Uiso 1 1 d . . .
H34' H 1.0923 0.6491 0.5548 0.049 Uiso 1 1 calc R . .
C35' C 1.0465(9) 0.6564(9) 0.4425(8) 0.030(4) Uiso 1 1 d . . .
H35' H 1.0945 0.6397 0.4126 0.036 Uiso 1 1 calc R . .
C35 C 0.3100(8) -0.1601(9) -0.0844(8) 0.028(3) Uiso 1 1 d . . .
H35 H 0.2897 -0.2305 -0.1260 0.034 Uiso 1 1 calc R . .
C36' C 0.9790(8) 0.6753(8) 0.4043(8) 0.024(3) Uiso 1 1 d . . .
H36' H 0.9797 0.6712 0.3467 0.029 Uiso 1 1 calc R . .
C36 C 0.2648(8) -0.1063(8) -0.1017(8) 0.023(3) Uiso 1 1 d . . .
H36 H 0.2137 -0.1404 -0.1574 0.027 Uiso 1 1 calc R . .
C41 C 0.1251(8) 0.2959(9) 0.0290(7) 0.017(3) Uiso 1 1 d . . .
C41' C 0.7816(8) 0.9505(8) 0.6541(7) 0.015(3) Uiso 1 1 d . . .
C42' C 0.7369(8) 1.0048(8) 0.7103(7) 0.017(3) Uiso 1 1 d . . .
H42' H 0.6906 1.0206 0.6847 0.021 Uiso 1 1 calc R . .
C42 C 0.0464(9) 0.2273(9) -0.0528(8) 0.031(4) Uiso 1 1 d . . .
H42 H 0.0207 0.1567 -0.0768 0.038 Uiso 1 1 calc R . .
C43 C 0.0086(9) 0.2664(9) -0.0958(8) 0.026(3) Uiso 1 1 d . . .
H43 H -0.0426 0.2219 -0.1523 0.032 Uiso 1 1 calc R . .
C43' C 0.7568(8) 1.0379(8) 0.8039(7) 0.020(3) Uiso 1 1 d . . .
H43' H 0.7271 1.0786 0.8429 0.025 Uiso 1 1 calc R . .
C44 C 0.0433(8) 0.3690(9) -0.0590(8) 0.023(3) Uiso 1 1 d . . .
H44 H 0.0154 0.3943 -0.0900 0.028 Uiso 1 1 calc R . .
C44' C 0.8195(8) 1.0108(8) 0.8386(8) 0.016(3) Uiso 1 1 d . . .
H44' H 0.8323 1.0313 0.9023 0.020 Uiso 1 1 calc R . .
C45 C 0.1170(9) 0.4344(9) 0.0210(8) 0.029(4) Uiso 1 1 d . . .
H45 H 0.1407 0.5049 0.0453 0.035 Uiso 1 1 calc R . .
C45' C 0.8646(8) 0.9549(8) 0.7840(8) 0.024(3) Uiso 1 1 d . . .
H45' H 0.9081 0.9365 0.8097 0.029 Uiso 1 1 calc R . .
C46 C 0.1580(9) 0.3980(9) 0.0676(8) 0.032(4) Uiso 1 1 d . . .
H46 H 0.2077 0.4433 0.1250 0.038 Uiso 1 1 calc R . .
C46' C 0.8471(8) 0.9248(8) 0.6913(8) 0.027(3) Uiso 1 1 d . . .
H46' H 0.8794 0.8869 0.6533 0.032 Uiso 1 1 calc R . .
C51 C 0.2181(9) 0.3117(9) 0.2038(8) 0.025(3) Uiso 1 1 d . . .
C51' C 0.6894(8) 0.9561(9) 0.4970(8) 0.017(3) Uiso 1 1 d . . .
C52' C 0.6143(8) 0.8956(9) 0.4138(8) 0.030(4) Uiso 1 1 d . . .
H52' H 0.5987 0.8253 0.3776 0.036 Uiso 1 1 calc R . .
C52 C 0.1728(9) 0.3720(8) 0.2516(8) 0.025(3) Uiso 1 1 d . . .
H52 H 0.1217 0.3768 0.2191 0.030 Uiso 1 1 calc R . .
C53 C 0.2018(8) 0.4265(8) 0.3480(8) 0.024(3) Uiso 1 1 d . . .
H53 H 0.1746 0.4724 0.3830 0.029 Uiso 1 1 calc R . .
C53' C 0.5618(9) 0.9367(9) 0.3829(8) 0.028(4) Uiso 1 1 d . . .
H53' H 0.5116 0.8959 0.3257 0.034 Uiso 1 1 calc R . .
C54 C 0.2719(8) 0.4107(8) 0.3907(8) 0.024(3) Uiso 1 1 d . . .
H54 H 0.2914 0.4457 0.4565 0.029 Uiso 1 1 calc R . .
C54' C 0.5857(9) 1.0410(9) 0.4396(8) 0.033(4) Uiso 1 1 d . . .
H54' H 0.5494 1.0704 0.4213 0.039 Uiso 1 1 calc R . .
C55 C 0.3136(8) 0.3487(8) 0.3438(7) 0.021(3) Uiso 1 1 d . . .
H55 H 0.3605 0.3398 0.3767 0.025 Uiso 1 1 calc R . .
C55' C 0.6603(8) 1.1008(9) 0.5205(8) 0.023(3) Uiso 1 1 d . . .
H55' H 0.6764 1.1713 0.5567 0.027 Uiso 1 1 calc R . .
C56' C 0.7110(8) 1.0591(8) 0.5486(8) 0.020(3) Uiso 1 1 d . . .
H56' H 0.7625 1.1011 0.6049 0.024 Uiso 1 1 calc R . .
C56 C 0.2890(8) 0.2967(9) 0.2466(8) 0.027(3) Uiso 1 1 d . . .
H56 H 0.3192 0.2537 0.2122 0.032 Uiso 1 1 calc R . .
C99 C 1.0794(9) -0.3681(9) -0.1454(8) 0.033(4) Uiso 1 1 d . . .
H99A H 1.0447 -0.3226 -0.1306 0.040 Uiso 1 1 calc R . .
H99B H 1.1197 -0.3576 -0.1859 0.040 Uiso 1 1 calc R . .
Cl1 Cl 1.1601(3) -0.3317(3) -0.0394(3) 0.0678(14) Uani 1 1 d . . .
Cl2 Cl 0.9977(3) -0.4845(3) -0.2033(3) 0.0736(14) Uani 1 1 d . . .

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 0.0254(4) 0.0247(4) 0.0242(3) 0.0143(3) 0.0039(3) 0.0086(3)
Au2 0.0399(4) 0.0271(4) 0.0233(3) 0.0144(3) 0.0040(3) 0.0118(3)
Br1 0.0247(9) 0.0272(9) 0.0358(9) 0.0185(8) 0.0075(8) 0.0071(8)
Br2 0.0263(9) 0.0302(9) 0.0310(9) 0.0188(8) 0.0072(7) 0.0083(8)
Br3 0.0325(10) 0.0308(9) 0.0274(9) 0.0169(8) 0.0001(7) 0.0103(8)
Br4 0.0293(10) 0.0507(11) 0.0290(9) 0.0241(9) 0.0090(8) 0.0058(9)
Br5 0.0300(10) 0.0390(10) 0.0315(9) 0.0251(8) 0.0050(8) 0.0103(8)
Br6 0.0269(10) 0.0409(10) 0.0532(10) 0.0350(9) -0.0005(8) 0.0048(8)
Br7 0.0492(11) 0.0363(10) 0.0317(9) 0.0236(8) 0.0057(8) 0.0101(9)
Br8 0.0437(11) 0.0372(10) 0.0363(9) 0.0207(8) 0.0131(8) 0.0209(9)
Br9 0.0767(13) 0.0666(12) 0.0511(11) 0.0470(10) 0.0310(10) 0.0438(11)
Br10 0.0361(11) 0.0383(10) 0.0405(10) 0.0176(9) 0.0014(8) 0.0147(9)
P1' 0.020(2) 0.023(2) 0.023(2) 0.013(2) 0.0057(19) 0.0067(19)
P1 0.030(3) 0.028(2) 0.020(2) 0.013(2) 0.0097(19) 0.013(2)
P2' 0.024(2) 0.025(2) 0.019(2) 0.0119(19) 0.0054(18) 0.011(2)
P2 0.027(3) 0.028(2) 0.022(2) 0.015(2) 0.0068(19) 0.013(2)
S1 0.025(2) 0.018(2) 0.0194(19) 0.0110(18) 0.0063(17) 0.0134(18)
S2 0.020(2) 0.022(2) 0.023(2) 0.0133(18) 0.0049(17) 0.0102(18)
Cl1 0.069(3) 0.074(3) 0.073(3) 0.047(3) 0.027(3) 0.027(3)
Cl2 0.084(4) 0.049(3) 0.069(3) 0.017(3) 0.014(3) 0.028(3)

_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 Br5 2.4141(14) . ?
Au1 Br4 2.4182(15) . ?
Au1 Br3 2.4233(14) . ?
Au1 Br6 2.4248(15) . ?
Au2 Br7 2.4038(14) . ?
Au2 Br10 2.4160(16) . ?
Au2 Br9 2.4175(15) . ?
Au2 Br8 2.4263(16) . ?
Br1 S1 3.108(3) . ?
Br2 S2 3.137(4) . ?
P1' C31' 1.768(12) . ?
P1' C21' 1.779(11) . ?
P1' C11' 1.814(11) . ?
P1' S2 2.112(4) . ?
P1 C31 1.784(12) . ?
P1 C11 1.814(11) . ?
P1 C21 1.817(11) . ?
P1 S1 2.121(4) . ?
P2' C51' 1.764(12) . ?
P2' C12' 1.770(11) . ?
P2' C41' 1.789(11) . ?
P2' S2 2.124(4) . ?
P2 C12 1.792(11) . ?
P2 C51 1.808(11) . ?
P2 C41 1.811(12) . ?
P2 S1 2.114(4) . ?
C11' C12' 1.352(14) . ?
C11' C16' 1.400(13) . ?
C11 C12 1.350(14) . ?
C11 C16 1.376(13) . ?
C12' C13' 1.425(13) . ?
C12 C13 1.420(13) . ?
C13 C14 1.397(13) . ?
C13' C14' 1.355(13) . ?
C14 C15 1.382(14) . ?
C14' C15' 1.396(14) . ?
C15 C16 1.390(13) . ?
C15' C16' 1.401(13) . ?
C21 C26 1.377(14) . ?
C21 C22 1.393(14) . ?
C21' C22' 1.357(14) . ?
C21' C26' 1.400(14) . ?
C22' C23' 1.411(13) . ?
C22 C23 1.397(14) . ?
C23 C24 1.392(15) . ?
C23' C24' 1.351(14) . ?
C24 C25 1.340(13) . ?
C24' C25' 1.362(14) . ?
C25' C26' 1.399(14) . ?
C25 C26 1.381(13) . ?
C31' C36' 1.373(13) . ?
C31' C32' 1.388(13) . ?
C31 C36 1.404(14) . ?
C31 C32 1.407(14) . ?
C32' C33' 1.384(15) . ?
C32 C33 1.380(14) . ?
C33 C34 1.334(14) . ?
C33' C34' 1.348(14) . ?
C34 C35 1.351(14) . ?
C34' C35' 1.395(13) . ?
C35' C36' 1.347(15) . ?
C35 C36 1.381(14) . ?
C41 C46 1.366(14) . ?
C41 C42 1.414(14) . ?
C41' C42' 1.356(13) . ?
C41' C46' 1.395(14) . ?
C42' C43' 1.386(13) . ?
C42 C43 1.364(14) . ?
C43 C44 1.377(14) . ?
C43' C44' 1.357(14) . ?
C44 C45 1.357(14) . ?
C44' C45' 1.363(13) . ?
C45 C46 1.397(14) . ?
C45' C46' 1.383(13) . ?
C51 C52 1.364(14) . ?
C51 C56 1.384(15) . ?
C51' C56' 1.394(14) . ?
C51' C52' 1.398(14) . ?
C52' C53' 1.393(15) . ?
C52 C53 1.390(13) . ?
C53 C54 1.383(14) . ?
C53' C54' 1.410(14) . ?
C54 C55 1.335(14) . ?
C54' C55' 1.369(14) . ?
C55 C56 1.403(13) . ?
C55' C56' 1.360(14) . ?
C99 Cl2 1.630(11) . ?
C99 Cl1 1.796(11) . ?

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
Br5 Au1 Br4 89.43(5) . . ?
Br5 Au1 Br3 176.46(6) . . ?
Br4 Au1 Br3 89.83(5) . . ?
Br5 Au1 Br6 90.42(5) . . ?
Br4 Au1 Br6 178.01(6) . . ?
Br3 Au1 Br6 90.44(5) . . ?
Br7 Au2 Br10 89.79(5) . . ?
Br7 Au2 Br9 175.15(6) . . ?
Br10 Au2 Br9 89.78(6) . . ?
Br7 Au2 Br8 89.89(5) . . ?
Br10 Au2 Br8 176.44(6) . . ?
Br9 Au2 Br8 90.84(5) . . ?
C31' P1' C21' 114.3(5) . . ?
C31' P1' C11' 110.1(5) . . ?
C21' P1' C11' 103.8(5) . . ?
C31' P1' S2 110.6(4) . . ?
C21' P1' S2 114.7(4) . . ?
C11' P1' S2 102.4(4) . . ?
C31 P1 C11 109.4(5) . . ?
C31 P1 C21 111.0(5) . . ?
C11 P1 C21 108.3(5) . . ?
C31 P1 S1 112.1(4) . . ?
C11 P1 S1 102.0(4) . . ?
C21 P1 S1 113.5(4) . . ?
C51' P2' C12' 109.6(6) . . ?
C51' P2' C41' 112.4(5) . . ?
C12' P2' C41' 107.9(5) . . ?
C51' P2' S2 112.2(4) . . ?
C12' P2' S2 101.2(4) . . ?
C41' P2' S2 112.9(4) . . ?
C12 P2 C51 106.8(5) . . ?
C12 P2 C41 106.4(5) . . ?
C51 P2 C41 113.6(6) . . ?
C12 P2 S1 101.8(4) . . ?
C51 P2 S1 116.2(4) . . ?
C41 P2 S1 110.8(4) . . ?
P2 S1 P1 95.90(17) . . ?
P2 S1 Br1 77.35(13) . . ?
P1 S1 Br1 173.22(16) . . ?
P1' S2 P2' 95.96(17) . . ?
P1' S2 Br2 167.63(16) . . ?
P2' S2 Br2 82.23(13) . . ?
C12' C11' C16' 124.1(11) . . ?
C12' C11' P1' 117.3(9) . . ?
C16' C11' P1' 118.5(9) . . ?
C12 C11 C16 121.9(11) . . ?
C12 C11 P1 118.7(9) . . ?
C16 C11 P1 119.4(9) . . ?
C11' C12' C13' 117.9(11) . . ?
C11' C12' P2' 122.5(9) . . ?
C13' C12' P2' 119.5(9) . . ?
C11 C12 C13 120.8(11) . . ?
C11 C12 P2 121.0(9) . . ?
C13 C12 P2 118.2(9) . . ?
C14 C13 C12 118.0(11) . . ?
C14' C13' C12' 120.1(12) . . ?
C15 C14 C13 119.1(11) . . ?
C13' C14' C15' 120.7(12) . . ?
C14 C15 C16 122.3(11) . . ?
C14' C15' C16' 120.7(11) . . ?
C11' C16' C15' 116.4(11) . . ?
C11 C16 C15 117.7(11) . . ?
C26 C21 C22 121.2(11) . . ?
C26 C21 P1 120.5(9) . . ?
C22 C21 P1 118.2(10) . . ?
C22' C21' C26' 122.0(11) . . ?
C22' C21' P1' 118.9(9) . . ?
C26' C21' P1' 118.0(9) . . ?
C21' C22' C23' 119.4(11) . . ?
C21 C22 C23 118.7(13) . . ?
C24 C23 C22 118.0(12) . . ?
C24' C23' C22' 118.2(11) . . ?
C25 C24 C23 123.0(12) . . ?
C23' C24' C25' 123.2(12) . . ?
C24' C25' C26' 119.5(12) . . ?
C24 C25 C26 119.5(12) . . ?
C25' C26' C21' 117.4(11) . . ?
C21 C26 C25 119.6(11) . . ?
C36' C31' C32' 118.9(11) . . ?
C36' C31' P1' 122.9(9) . . ?
C32' C31' P1' 118.1(9) . . ?
C36 C31 C32 117.4(12) . . ?
C36 C31 P1 122.5(9) . . ?
C32 C31 P1 119.9(9) . . ?
C33' C32' C31' 119.0(11) . . ?
C33 C32 C31 119.3(12) . . ?
C34 C33 C32 120.2(13) . . ?
C34' C33' C32' 120.9(12) . . ?
C33 C34 C35 123.9(14) . . ?
C33' C34' C35' 120.2(13) . . ?
C36' C35' C34' 118.8(12) . . ?
C34 C35 C36 117.1(12) . . ?
C35' C36' C31' 122.1(11) . . ?
C35 C36 C31 122.0(12) . . ?
C46 C41 C42 121.6(12) . . ?
C46 C41 P2 118.5(10) . . ?
C42 C41 P2 119.7(9) . . ?
C42' C41' C46' 118.9(11) . . ?
C42' C41' P2' 123.6(10) . . ?
C46' C41' P2' 117.2(9) . . ?
C41' C42' C43' 121.9(12) . . ?
C43 C42 C41 117.5(12) . . ?
C42 C43 C44 121.2(12) . . ?
C44' C43' C42' 118.4(11) . . ?
C45 C44 C43 120.8(12) . . ?
C43' C44' C45' 121.3(11) . . ?
C44 C45 C46 120.1(12) . . ?
C44' C45' C46' 120.1(12) . . ?
C41 C46 C45 118.6(12) . . ?
C45' C46' C41' 119.3(11) . . ?
C52 C51 C56 123.1(12) . . ?
C52 C51 P2 121.7(10) . . ?
C56 C51 P2 115.2(9) . . ?
C56' C51' C52' 118.3(12) . . ?
C56' C51' P2' 123.2(10) . . ?
C52' C51' P2' 118.5(9) . . ?
C53' C52' C51' 121.2(12) . . ?
C51 C52 C53 119.7(12) . . ?
C54 C53 C52 117.0(12) . . ?
C52' C53' C54' 117.6(12) . . ?
C55 C54 C53 123.2(12) . . ?
C55' C54' C53' 121.5(13) . . ?
C54 C55 C56 120.9(12) . . ?
C56' C55' C54' 119.8(12) . . ?
C55' C56' C51' 121.7(12) . . ?
C51 C56 C55 116.0(11) . . ?
Cl2 C99 Cl1 115.2(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
C12 P2 S1 P1 -6.8(4) . . . . ?
C51 P2 S1 P1 -122.4(5) . . . . ?
C41 P2 S1 P1 106.0(4) . . . . ?
C12 P2 S1 Br1 173.9(4) . . . . ?
C51 P2 S1 Br1 58.3(5) . . . . ?
C41 P2 S1 Br1 -73.3(4) . . . . ?
C31 P1 S1 P2 122.6(4) . . . . ?
C11 P1 S1 P2 5.7(4) . . . . ?
C21 P1 S1 P2 -110.6(4) . . . . ?
C31 P1 S1 Br1 128.5(14) . . . . ?
C11 P1 S1 Br1 11.5(15) . . . . ?
C21 P1 S1 Br1 -104.7(14) . . . . ?
C31' P1' S2 P2' -117.3(4) . . . . ?
C21' P1' S2 P2' 111.7(5) . . . . ?
C11' P1' S2 P2' 0.0(4) . . . . ?
C31' P1' S2 Br2 -36.4(9) . . . . ?
C21' P1' S2 Br2 -167.5(8) . . . . ?
C11' P1' S2 Br2 80.9(9) . . . . ?
C51' P2' S2 P1' -120.0(5) . . . . ?
C12' P2' S2 P1' -3.2(4) . . . . ?
C41' P2' S2 P1' 111.8(4) . . . . ?
C51' P2' S2 Br2 72.3(4) . . . . ?
C12' P2' S2 Br2 -170.9(4) . . . . ?
C41' P2' S2 Br2 -55.8(4) . . . . ?
C31' P1' C11' C12' 122.3(10) . . . . ?
C21' P1' C11' C12' -115.0(10) . . . . ?
S2 P1' C11' C12' 4.7(10) . . . . ?
C31' P1' C11' C16' -61.4(11) . . . . ?
C21' P1' C11' C16' 61.3(10) . . . . ?
S2 P1' C11' C16' -179.1(8) . . . . ?
C31 P1 C11 C12 -121.6(10) . . . . ?
C21 P1 C11 C12 117.3(10) . . . . ?
S1 P1 C11 C12 -2.7(10) . . . . ?
C31 P1 C11 C16 61.3(10) . . . . ?
C21 P1 C11 C16 -59.8(11) . . . . ?
S1 P1 C11 C16 -179.7(9) . . . . ?
C16' C11' C12' C13' -2.1(18) . . . . ?
P1' C11' C12' C13' 173.9(8) . . . . ?
C16' C11' C12' P2' 175.4(9) . . . . ?
P1' C11' C12' P2' -8.5(14) . . . . ?
C51' P2' C12' C11' 126.2(10) . . . . ?
C41' P2' C12' C11' -111.2(10) . . . . ?
S2 P2' C12' C11' 7.6(11) . . . . ?
C51' P2' C12' C13' -56.3(10) . . . . ?
C41' P2' C12' C13' 66.4(10) . . . . ?
S2 P2' C12' C13' -174.9(8) . . . . ?
C16 C11 C12 C13 -3.3(19) . . . . ?
P1 C11 C12 C13 179.7(8) . . . . ?
C16 C11 C12 P2 174.0(9) . . . . ?
P1 C11 C12 P2 -3.0(14) . . . . ?
C51 P2 C12 C11 129.3(10) . . . . ?
C41 P2 C12 C11 -109.1(10) . . . . ?
S1 P2 C12 C11 7.0(11) . . . . ?
C51 P2 C12 C13 -53.4(10) . . . . ?
C41 P2 C12 C13 68.3(10) . . . . ?
S1 P2 C12 C13 -175.6(8) . . . . ?
C11 C12 C13 C14 1.2(17) . . . . ?
P2 C12 C13 C14 -176.2(8) . . . . ?
C11' C12' C13' C14' 0.6(17) . . . . ?
P2' C12' C13' C14' -177.0(9) . . . . ?
C12 C13 C14 C15 0.4(16) . . . . ?
C12' C13' C14' C15' 1.6(17) . . . . ?
C13 C14 C15 C16 -0.1(18) . . . . ?
C13' C14' C15' C16' -2.4(17) . . . . ?
C12' C11' C16' C15' 1.4(17) . . . . ?
P1' C11' C16' C15' -174.6(8) . . . . ?
C14' C15' C16' C11' 0.9(16) . . . . ?
C12 C11 C16 C15 3.5(18) . . . . ?
P1 C11 C16 C15 -179.5(8) . . . . ?
C14 C15 C16 C11 -1.8(17) . . . . ?
C31 P1 C21 C26 155.8(9) . . . . ?
C11 P1 C21 C26 -84.1(10) . . . . ?
S1 P1 C21 C26 28.4(10) . . . . ?
C31 P1 C21 C22 -28.0(11) . . . . ?
C11 P1 C21 C22 92.1(10) . . . . ?
S1 P1 C21 C22 -155.4(8) . . . . ?
C31' P1' C21' C22' 36.9(12) . . . . ?
C11' P1' C21' C22' -83.0(11) . . . . ?
S2 P1' C21' C22' 166.1(8) . . . . ?
C31' P1' C21' C26' -154.7(9) . . . . ?
C11' P1' C21' C26' 85.4(10) . . . . ?
S2 P1' C21' C26' -25.4(11) . . . . ?
C26' C21' C22' C23' -1.5(18) . . . . ?
P1' C21' C22' C23' 166.4(8) . . . . ?
C26 C21 C22 C23 -1.2(18) . . . . ?
P1 C21 C22 C23 -177.4(9) . . . . ?
C21 C22 C23 C24 1.8(18) . . . . ?
C21' C22' C23' C24' 3.3(16) . . . . ?
C22 C23 C24 C25 -1.9(18) . . . . ?
C22' C23' C24' C25' -3.7(18) . . . . ?
C23' C24' C25' C26' 2.1(19) . . . . ?
C23 C24 C25 C26 1.3(18) . . . . ?
C24' C25' C26' C21' -0.1(17) . . . . ?
C22' C21' C26' C25' -0.1(17) . . . . ?
P1' C21' C26' C25' -168.2(8) . . . . ?
C22 C21 C26 C25 0.6(18) . . . . ?
P1 C21 C26 C25 176.7(8) . . . . ?
C24 C25 C26 C21 -0.6(17) . . . . ?
C21' P1' C31' C36' 31.1(11) . . . . ?
C11' P1' C31' C36' 147.4(9) . . . . ?
S2 P1' C31' C36' -100.1(9) . . . . ?
C21' P1' C31' C32' -153.4(8) . . . . ?
C11' P1' C31' C32' -37.1(10) . . . . ?
S2 P1' C31' C32' 75.3(9) . . . . ?
C11 P1 C31 C36 -148.2(9) . . . . ?
C21 P1 C31 C36 -28.7(10) . . . . ?
S1 P1 C31 C36 99.4(9) . . . . ?
C11 P1 C31 C32 26.3(10) . . . . ?
C21 P1 C31 C32 145.7(8) . . . . ?
S1 P1 C31 C32 -86.2(9) . . . . ?
C36' C31' C32' C33' 1.5(16) . . . . ?
P1' C31' C32' C33' -174.2(9) . . . . ?
C36 C31 C32 C33 -3.6(15) . . . . ?
P1 C31 C32 C33 -178.3(8) . . . . ?
C31 C32 C33 C34 3.6(17) . . . . ?
C31' C32' C33' C34' -0.4(17) . . . . ?
C32 C33 C34 C35 -2.7(18) . . . . ?
C32' C33' C34' C35' -0.6(18) . . . . ?
C33' C34' C35' C36' 0.6(18) . . . . ?
C33 C34 C35 C36 1.9(17) . . . . ?
C34' C35' C36' C31' 0.6(18) . . . . ?
C32' C31' C36' C35' -1.6(17) . . . . ?
P1' C31' C36' C35' 173.9(9) . . . . ?
C34 C35 C36 C31 -1.9(16) . . . . ?
C32 C31 C36 C35 2.9(15) . . . . ?
P1 C31 C36 C35 177.5(8) . . . . ?
C12 P2 C41 C46 -69.1(10) . . . . ?
C51 P2 C41 C46 48.1(10) . . . . ?
S1 P2 C41 C46 -179.0(8) . . . . ?
C12 P2 C41 C42 105.6(9) . . . . ?
C51 P2 C41 C42 -137.2(9) . . . . ?
S1 P2 C41 C42 -4.3(10) . . . . ?
C51' P2' C41' C42' 18.5(11) . . . . ?
C12' P2' C41' C42' -102.5(10) . . . . ?
S2 P2' C41' C42' 146.5(9) . . . . ?
C51' P2' C41' C46' -168.0(8) . . . . ?
C12' P2' C41' C46' 71.0(10) . . . . ?
S2 P2' C41' C46' -40.0(10) . . . . ?
C46' C41' C42' C43' 2.0(17) . . . . ?
P2' C41' C42' C43' 175.4(8) . . . . ?
C46 C41 C42 C43 4.6(17) . . . . ?
P2 C41 C42 C43 -170.0(8) . . . . ?
C41 C42 C43 C44 -2.5(17) . . . . ?
C41' C42' C43' C44' -3.0(17) . . . . ?
C42 C43 C44 C45 0.6(17) . . . . ?
C42' C43' C44' C45' 1.9(17) . . . . ?
C43 C44 C45 C46 -0.6(17) . . . . ?
C43' C44' C45' C46' 0.3(17) . . . . ?
C42 C41 C46 C45 -4.6(17) . . . . ?
P2 C41 C46 C45 170.0(8) . . . . ?
C44 C45 C46 C41 2.6(17) . . . . ?
C44' C45' C46' C41' -1.3(17) . . . . ?
C42' C41' C46' C45' 0.1(17) . . . . ?
P2' C41' C46' C45' -173.6(8) . . . . ?
C12 P2 C51 C52 130.9(10) . . . . ?
C41 P2 C51 C52 13.9(12) . . . . ?
S1 P2 C51 C52 -116.3(9) . . . . ?
C12 P2 C51 C56 -47.2(10) . . . . ?
C41 P2 C51 C56 -164.2(8) . . . . ?
S1 P2 C51 C56 65.6(10) . . . . ?
C12' P2' C51' C56' 157.9(9) . . . . ?
C41' P2' C51' C56' 38.0(10) . . . . ?
S2 P2' C51' C56' -90.5(9) . . . . ?
C12' P2' C51' C52' -22.1(10) . . . . ?
C41' P2' C51' C52' -142.1(9) . . . . ?
S2 P2' C51' C52' 89.5(9) . . . . ?
C56' C51' C52' C53' -0.2(17) . . . . ?
P2' C51' C52' C53' 179.9(8) . . . . ?
C56 C51 C52 C53 3.9(18) . . . . ?
P2 C51 C52 C53 -174.1(8) . . . . ?
C51 C52 C53 C54 -4.2(17) . . . . ?
C51' C52' C53' C54' -1.4(16) . . . . ?
C52 C53 C54 C55 1.8(17) . . . . ?
C52' C53' C54' C55' 2.4(16) . . . . ?
C53 C54 C55 C56 1.2(18) . . . . ?
C53' C54' C55' C56' -1.8(17) . . . . ?
C54' C55' C56' C51' 0.2(17) . . . . ?
C52' C51' C56' C55' 0.8(16) . . . . ?
P2' C51' C56' C55' -179.2(8) . . . . ?
C52 C51 C56 C55 -0.8(18) . . . . ?
P2 C51 C56 C55 177.3(7) . . . . ?
C54 C55 C56 C51 -1.8(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.840
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.177


# Attachment '- Zambia.cif'

data_zambia
_database_code_depnum_ccdc_archive 'CCDC 837551'
#TrackingRef '- Zambia.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H22 Au I5 P2 S'
_chemical_formula_weight         1247.89

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'
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'
I I -0.4742 1.8119 '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           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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'

_cell_length_a                   10.4495(5)
_cell_length_b                   14.0201(3)
_cell_length_c                   21.6335(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3169.37(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28519
_cell_measurement_theta_min      2.1596
_cell_measurement_theta_max      30.8512

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248
_exptl_absorpt_coefficient_mu    9.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48624
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
'Sat Jan 16 09:24:55 2010'
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            80673
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         27.88
_reflns_number_total             7552
_reflns_number_gt                6556
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
'Sat Jan 16 09:24:55 2010'
;
_computing_cell_refinement       
;
'Sat Jan 16 09:24:55 2010'
;
_computing_data_reduction        
;
'Sat Jan 16 09:24:55 2010'
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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^)+(0.0185P)^2^+0.0000P] 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_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(4)
_refine_ls_number_reflns         7552
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0425
_refine_ls_wR_factor_gt          0.0419
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_restrained_S_all      0.915
_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
Au Au 0.33180(2) 0.776166(14) 0.827790(10) 0.01269(5) Uani 1 1 d . . .
I1 I 0.11393(3) 0.72591(3) 0.876810(17) 0.01749(8) Uani 1 1 d . . .
I2 I 0.28355(4) 0.95782(2) 0.849811(19) 0.02141(9) Uani 1 1 d . . .
I3 I 0.36701(4) 0.49784(3) 0.50422(2) 0.03534(12) Uani 1 1 d . . .
I4 I 0.31456(4) 0.66109(3) 0.578074(18) 0.01866(9) Uani 1 1 d . . .
I5 I 0.25849(4) 0.81143(3) 0.67021(2) 0.02387(9) Uani 1 1 d . . .
P1 P 0.38066(14) 0.61481(9) 0.81646(7) 0.0121(3) Uani 1 1 d . . .
P2 P 0.62988(14) 0.70508(10) 0.77869(7) 0.0136(3) Uani 1 1 d . . .
S S 0.52925(14) 0.82879(10) 0.78688(7) 0.0174(3) Uani 1 1 d . . .
C1 C 0.5167(5) 0.6109(4) 0.7635(3) 0.0146(13) Uani 1 1 d . . .
H1A H 0.5603 0.5486 0.7675 0.017 Uiso 1 1 calc R . .
H1B H 0.4853 0.6167 0.7205 0.017 Uiso 1 1 calc R . .
C11 C 0.2602(5) 0.5365(4) 0.7845(3) 0.0156(13) Uani 1 1 d . . .
C12 C 0.2432(5) 0.5269(4) 0.7215(3) 0.0182(13) Uani 1 1 d . . .
H12 H 0.2992 0.5590 0.6938 0.022 Uiso 1 1 calc R . .
C13 C 0.1460(6) 0.4715(4) 0.6987(3) 0.0250(15) Uani 1 1 d . . .
H13 H 0.1353 0.4651 0.6553 0.030 Uiso 1 1 calc R . .
C14 C 0.0643(6) 0.4252(4) 0.7379(3) 0.0270(16) Uani 1 1 d . . .
H14 H -0.0028 0.3869 0.7217 0.032 Uiso 1 1 calc R . .
C15 C 0.0794(6) 0.4343(4) 0.8012(3) 0.0220(15) Uani 1 1 d . . .
H15 H 0.0221 0.4027 0.8285 0.026 Uiso 1 1 calc R . .
C16 C 0.1777(5) 0.4892(3) 0.8247(3) 0.0175(12) Uani 1 1 d . . .
H16 H 0.1891 0.4947 0.8681 0.021 Uiso 1 1 calc R . .
C21 C 0.4349(5) 0.5655(4) 0.8890(3) 0.0120(12) Uani 1 1 d . . .
C22 C 0.4581(5) 0.4673(4) 0.8915(3) 0.0201(14) Uani 1 1 d . . .
H22 H 0.4437 0.4281 0.8564 0.024 Uiso 1 1 calc R . .
C23 C 0.5030(6) 0.4284(4) 0.9469(3) 0.0203(14) Uani 1 1 d . . .
H23 H 0.5157 0.3615 0.9502 0.024 Uiso 1 1 calc R . .
C24 C 0.5289(6) 0.4862(4) 0.9965(3) 0.0220(14) Uani 1 1 d . . .
H24 H 0.5632 0.4597 1.0333 0.026 Uiso 1 1 calc R . .
C25 C 0.5048(6) 0.5847(4) 0.9928(3) 0.0207(14) Uani 1 1 d . . .
H25 H 0.5207 0.6245 1.0275 0.025 Uiso 1 1 calc R . .
C26 C 0.4587(5) 0.6226(4) 0.9396(3) 0.0153(13) Uani 1 1 d . . .
H26 H 0.4427 0.6892 0.9371 0.018 Uiso 1 1 calc R . .
C31 C 0.7150(5) 0.6780(4) 0.8477(3) 0.0158(12) Uani 1 1 d . . .
C32 C 0.7628(6) 0.5862(4) 0.8584(3) 0.0174(13) Uani 1 1 d . . .
H32 H 0.7558 0.5386 0.8274 0.021 Uiso 1 1 calc R . .
C33 C 0.8199(6) 0.5651(4) 0.9141(3) 0.0242(14) Uani 1 1 d . . .
H33 H 0.8527 0.5030 0.9216 0.029 Uiso 1 1 calc R . .
C34 C 0.8294(6) 0.6349(4) 0.9590(3) 0.0265(15) Uani 1 1 d . . .
H34 H 0.8670 0.6193 0.9977 0.032 Uiso 1 1 calc R . .
C35 C 0.7851(6) 0.7275(5) 0.9490(3) 0.0255(14) Uani 1 1 d . . .
H35 H 0.7952 0.7750 0.9799 0.031 Uiso 1 1 calc R . .
C36 C 0.7264(6) 0.7492(4) 0.8934(3) 0.0184(14) Uani 1 1 d . . .
H36 H 0.6941 0.8116 0.8861 0.022 Uiso 1 1 calc R . .
C41 C 0.7336(5) 0.7110(4) 0.7129(3) 0.0145(13) Uani 1 1 d . . .
C42 C 0.8612(6) 0.6857(4) 0.7166(3) 0.0205(14) Uani 1 1 d . . .
H42 H 0.8971 0.6682 0.7553 0.025 Uiso 1 1 calc R . .
C43 C 0.9365(6) 0.6857(4) 0.6642(3) 0.0272(16) Uani 1 1 d . . .
H43 H 1.0233 0.6659 0.6665 0.033 Uiso 1 1 calc R . .
C44 C 0.8854(6) 0.7144(4) 0.6082(3) 0.0262(15) Uani 1 1 d . . .
H44 H 0.9381 0.7161 0.5725 0.031 Uiso 1 1 calc R . .
C45 C 0.7572(7) 0.7409(4) 0.6040(3) 0.0263(16) Uani 1 1 d . . .
H45 H 0.7218 0.7607 0.5656 0.032 Uiso 1 1 calc R . .
C46 C 0.6824(6) 0.7377(4) 0.6567(3) 0.0187(13) Uani 1 1 d . . .
H46 H 0.5944 0.7542 0.6542 0.022 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
Au 0.01124(10) 0.00986(9) 0.01697(11) 0.00129(10) 0.00154(9) 0.00100(9)
I1 0.01366(18) 0.01662(18) 0.0222(2) 0.00091(18) 0.00483(16) -0.00004(17)
I2 0.0245(2) 0.01036(17) 0.0294(2) 0.00169(16) 0.00808(18) 0.00337(15)
I3 0.0305(3) 0.0448(3) 0.0307(3) -0.0036(2) -0.0004(2) 0.0063(2)
I4 0.0168(2) 0.02339(19) 0.0158(2) 0.00541(17) 0.00023(16) -0.00036(16)
I5 0.0212(2) 0.02149(19) 0.0289(2) -0.00124(19) -0.0007(2) -0.00052(15)
P1 0.0110(7) 0.0097(7) 0.0156(9) 0.0003(6) 0.0007(6) -0.0014(5)
P2 0.0107(7) 0.0115(8) 0.0187(8) -0.0011(6) 0.0018(6) -0.0007(5)
S 0.0124(7) 0.0119(7) 0.0277(9) 0.0038(7) 0.0042(6) -0.0007(6)
C1 0.016(3) 0.013(3) 0.015(3) 0.002(3) 0.004(3) -0.002(2)
C11 0.009(3) 0.008(3) 0.030(4) -0.001(3) 0.001(3) 0.001(2)
C12 0.017(3) 0.018(3) 0.020(4) 0.008(3) -0.002(3) -0.003(2)
C13 0.031(4) 0.020(3) 0.024(4) -0.003(3) -0.012(3) 0.002(3)
C14 0.018(3) 0.016(3) 0.047(5) -0.006(3) -0.017(3) -0.002(3)
C15 0.021(3) 0.011(3) 0.034(4) 0.006(3) -0.003(3) -0.008(2)
C16 0.018(3) 0.012(3) 0.022(3) -0.001(3) 0.002(3) 0.000(2)
C21 0.006(3) 0.018(3) 0.011(3) 0.001(2) 0.003(2) -0.004(2)
C22 0.016(3) 0.016(3) 0.028(4) 0.000(3) -0.003(3) 0.005(2)
C23 0.024(3) 0.009(3) 0.028(4) 0.006(3) 0.000(3) 0.005(2)
C24 0.021(3) 0.028(4) 0.017(4) 0.005(3) -0.004(3) 0.006(3)
C25 0.022(3) 0.020(3) 0.020(4) -0.002(3) -0.001(3) -0.005(3)
C26 0.011(3) 0.015(3) 0.020(4) 0.005(3) 0.004(3) 0.002(2)
C31 0.013(3) 0.018(3) 0.016(3) 0.000(2) 0.003(2) -0.004(2)
C32 0.019(3) 0.015(3) 0.018(3) -0.002(2) 0.001(3) -0.002(2)
C33 0.018(3) 0.020(3) 0.034(4) 0.004(3) 0.002(3) -0.001(3)
C34 0.017(3) 0.043(4) 0.020(4) 0.004(3) -0.006(3) -0.001(3)
C35 0.023(3) 0.031(3) 0.022(3) -0.007(3) 0.000(3) -0.007(3)
C36 0.016(3) 0.019(3) 0.020(3) 0.000(2) 0.000(3) -0.006(2)
C41 0.011(3) 0.006(3) 0.026(4) -0.004(2) 0.003(2) -0.002(2)
C42 0.017(3) 0.015(3) 0.029(4) -0.001(3) -0.001(3) -0.007(2)
C43 0.017(3) 0.019(3) 0.046(5) -0.008(3) 0.015(3) 0.001(2)
C44 0.029(4) 0.017(3) 0.033(4) 0.003(3) 0.015(3) -0.010(3)
C45 0.040(4) 0.021(3) 0.017(3) 0.000(3) 0.008(3) -0.004(3)
C46 0.016(3) 0.016(3) 0.023(3) -0.004(3) 0.006(3) -0.003(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au P1 2.3320(14) . ?
Au S 2.3632(14) . ?
Au I1 2.6084(4) . ?
Au I2 2.6396(4) . ?
I3 I4 2.8447(6) . ?
I4 I5 2.9596(6) . ?
P1 C21 1.807(6) . ?
P1 C11 1.808(6) . ?
P1 C1 1.827(6) . ?
P2 C31 1.779(6) . ?
P2 C41 1.791(6) . ?
P2 C1 1.802(6) . ?
P2 S 2.036(2) . ?
C11 C12 1.381(8) . ?
C11 C16 1.392(7) . ?
C12 C13 1.372(8) . ?
C13 C14 1.367(9) . ?
C14 C15 1.385(9) . ?
C15 C16 1.381(8) . ?
C21 C26 1.378(8) . ?
C21 C22 1.398(7) . ?
C22 C23 1.398(8) . ?
C23 C24 1.372(8) . ?
C24 C25 1.405(8) . ?
C25 C26 1.357(8) . ?
C31 C32 1.401(7) . ?
C31 C36 1.410(7) . ?
C32 C33 1.376(8) . ?
C33 C34 1.382(8) . ?
C34 C35 1.396(8) . ?
C35 C36 1.383(8) . ?
C41 C46 1.379(8) . ?
C41 C42 1.383(8) . ?
C42 C43 1.380(8) . ?
C43 C44 1.383(9) . ?
C44 C45 1.393(9) . ?
C45 C46 1.385(8) . ?

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 Au S 94.15(5) . . ?
P1 Au I1 88.38(4) . . ?
S Au I1 176.97(4) . . ?
P1 Au I2 175.39(4) . . ?
S Au I2 86.17(4) . . ?
I1 Au I2 91.175(13) . . ?
I3 I4 I5 171.675(19) . . ?
C21 P1 C11 108.5(3) . . ?
C21 P1 C1 106.8(3) . . ?
C11 P1 C1 106.5(3) . . ?
C21 P1 Au 110.41(18) . . ?
C11 P1 Au 118.50(18) . . ?
C1 P1 Au 105.37(18) . . ?
C31 P2 C41 112.0(3) . . ?
C31 P2 C1 109.0(3) . . ?
C41 P2 C1 106.6(3) . . ?
C31 P2 S 111.50(19) . . ?
C41 P2 S 109.99(18) . . ?
C1 P2 S 107.50(19) . . ?
P2 S Au 102.56(7) . . ?
P2 C1 P1 112.0(3) . . ?
C12 C11 C16 119.4(5) . . ?
C12 C11 P1 121.7(4) . . ?
C16 C11 P1 118.8(5) . . ?
C13 C12 C11 120.3(6) . . ?
C14 C13 C12 120.6(6) . . ?
C13 C14 C15 119.9(6) . . ?
C16 C15 C14 120.0(6) . . ?
C15 C16 C11 119.8(6) . . ?
C26 C21 C22 120.7(5) . . ?
C26 C21 P1 121.5(4) . . ?
C22 C21 P1 117.7(4) . . ?
C21 C22 C23 118.4(5) . . ?
C24 C23 C22 120.4(5) . . ?
C23 C24 C25 120.0(6) . . ?
C26 C25 C24 119.8(6) . . ?
C25 C26 C21 120.6(5) . . ?
C32 C31 C36 120.3(5) . . ?
C32 C31 P2 120.8(4) . . ?
C36 C31 P2 118.7(4) . . ?
C33 C32 C31 119.8(5) . . ?
C32 C33 C34 119.7(6) . . ?
C33 C34 C35 121.6(6) . . ?
C36 C35 C34 119.2(6) . . ?
C35 C36 C31 119.4(5) . . ?
C46 C41 C42 119.7(5) . . ?
C46 C41 P2 118.6(4) . . ?
C42 C41 P2 121.7(5) . . ?
C43 C42 C41 120.1(6) . . ?
C42 C43 C44 120.0(6) . . ?
C43 C44 C45 120.4(6) . . ?
C46 C45 C44 118.7(6) . . ?
C41 C46 C45 121.1(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
S Au P1 C21 98.97(19) . . . . ?
I1 Au P1 C21 -79.36(19) . . . . ?
I2 Au P1 C21 5.2(6) . . . . ?
S Au P1 C11 -135.0(2) . . . . ?
I1 Au P1 C11 46.7(2) . . . . ?
I2 Au P1 C11 131.2(5) . . . . ?
S Au P1 C1 -16.0(2) . . . . ?
I1 Au P1 C1 165.6(2) . . . . ?
I2 Au P1 C1 -109.8(5) . . . . ?
C31 P2 S Au -88.5(2) . . . . ?
C41 P2 S Au 146.6(2) . . . . ?
C1 P2 S Au 30.9(2) . . . . ?
P1 Au S P2 -7.87(8) . . . . ?
I1 Au S P2 138.7(7) . . . . ?
I2 Au S P2 167.52(7) . . . . ?
C31 P2 C1 P1 73.2(4) . . . . ?
C41 P2 C1 P1 -165.7(3) . . . . ?
S P2 C1 P1 -47.8(3) . . . . ?
C21 P1 C1 P2 -77.5(3) . . . . ?
C11 P1 C1 P2 166.7(3) . . . . ?
Au P1 C1 P2 40.0(3) . . . . ?
C21 P1 C11 C12 -149.3(5) . . . . ?
C1 P1 C11 C12 -34.6(5) . . . . ?
Au P1 C11 C12 83.8(5) . . . . ?
C21 P1 C11 C16 34.6(5) . . . . ?
C1 P1 C11 C16 149.3(4) . . . . ?
Au P1 C11 C16 -92.3(4) . . . . ?
C16 C11 C12 C13 0.0(8) . . . . ?
P1 C11 C12 C13 -176.0(4) . . . . ?
C11 C12 C13 C14 0.3(9) . . . . ?
C12 C13 C14 C15 0.0(9) . . . . ?
C13 C14 C15 C16 -0.7(9) . . . . ?
C14 C15 C16 C11 1.0(8) . . . . ?
C12 C11 C16 C15 -0.7(8) . . . . ?
P1 C11 C16 C15 175.5(4) . . . . ?
C11 P1 C21 C26 -139.7(5) . . . . ?
C1 P1 C21 C26 105.9(5) . . . . ?
Au P1 C21 C26 -8.2(5) . . . . ?
C11 P1 C21 C22 43.4(5) . . . . ?
C1 P1 C21 C22 -71.1(5) . . . . ?
Au P1 C21 C22 174.8(4) . . . . ?
C26 C21 C22 C23 1.6(8) . . . . ?
P1 C21 C22 C23 178.5(4) . . . . ?
C21 C22 C23 C24 -2.9(9) . . . . ?
C22 C23 C24 C25 2.9(9) . . . . ?
C23 C24 C25 C26 -1.6(9) . . . . ?
C24 C25 C26 C21 0.2(9) . . . . ?
C22 C21 C26 C25 -0.2(8) . . . . ?
P1 C21 C26 C25 -177.1(4) . . . . ?
C41 P2 C31 C32 -72.9(5) . . . . ?
C1 P2 C31 C32 44.8(5) . . . . ?
S P2 C31 C32 163.3(4) . . . . ?
C41 P2 C31 C36 111.1(5) . . . . ?
C1 P2 C31 C36 -131.1(4) . . . . ?
S P2 C31 C36 -12.6(5) . . . . ?
C36 C31 C32 C33 0.7(9) . . . . ?
P2 C31 C32 C33 -175.2(5) . . . . ?
C31 C32 C33 C34 0.1(9) . . . . ?
C32 C33 C34 C35 -1.6(10) . . . . ?
C33 C34 C35 C36 2.2(9) . . . . ?
C34 C35 C36 C31 -1.3(9) . . . . ?
C32 C31 C36 C35 -0.1(9) . . . . ?
P2 C31 C36 C35 175.9(4) . . . . ?
C31 P2 C41 C46 -175.7(4) . . . . ?
C1 P2 C41 C46 65.2(5) . . . . ?
S P2 C41 C46 -51.1(5) . . . . ?
C31 P2 C41 C42 7.2(5) . . . . ?
C1 P2 C41 C42 -112.0(5) . . . . ?
S P2 C41 C42 131.8(4) . . . . ?
C46 C41 C42 C43 -1.0(8) . . . . ?
P2 C41 C42 C43 176.1(4) . . . . ?
C41 C42 C43 C44 2.4(8) . . . . ?
C42 C43 C44 C45 -1.8(9) . . . . ?
C43 C44 C45 C46 0.0(9) . . . . ?
C42 C41 C46 C45 -0.9(8) . . . . ?
P2 C41 C46 C45 -178.1(4) . . . . ?
C44 C45 C46 C41 1.4(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.217
_refine_diff_density_min         -1.743
_refine_diff_density_rms         0.152


# Attachment '- fareast.cif'

data_fareast
_database_code_depnum_ccdc_archive 'CCDC 837552'
#TrackingRef '- fareast.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H15 Au Br5 P S'
_chemical_formula_weight         890.85

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   13.7340(4)
_cell_length_b                   12.2533(2)
_cell_length_c                   14.9748(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.913(5)
_cell_angle_gamma                90.00
_cell_volume                     2285.56(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20065
_cell_measurement_theta_min      2.2322
_cell_measurement_theta_max      30.7931

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    15.341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            58880
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         26.37
_reflns_number_total             4661
_reflns_number_gt                3518
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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^)+(0.0236P)^2^+0.0000P] 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_extinction_coef       ?
_refine_ls_number_reflns         4661
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0462
_refine_ls_wR_factor_gt          0.0450
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_restrained_S_all      0.909
_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
Au Au 0.714428(14) 0.692281(15) 0.539367(13) 0.01464(5) Uani 1 1 d . . .
Br1 Br 0.45863(4) 0.02879(4) 0.22173(4) 0.02614(13) Uani 1 1 d . . .
Br2 Br 0.71760(4) 0.54513(4) 0.64920(3) 0.02444(12) Uani 1 1 d . . .
Br3 Br 0.69529(5) 0.56106(4) 0.41146(4) 0.03169(14) Uani 1 1 d . . .
Br4 Br 0.71397(4) 0.83810(4) 0.43009(3) 0.01923(11) Uani 1 1 d . . .
Br5 Br 0.73457(4) 0.82514(4) 0.66583(3) 0.02421(12) Uani 1 1 d . . .
P P 0.64242(10) 0.21694(10) 0.33723(9) 0.0162(3) Uani 1 1 d . . .
S S 0.63058(10) 0.06490(10) 0.27086(9) 0.0217(3) Uani 1 1 d . . .
C11 C 0.6062(3) 0.2078(4) 0.4387(3) 0.0147(10) Uani 1 1 d . . .
C12 C 0.6114(3) 0.1076(4) 0.4847(3) 0.0184(11) Uani 1 1 d . . .
H12 H 0.6288 0.0428 0.4597 0.022 Uiso 1 1 calc R . .
C13 C 0.5906(3) 0.1044(4) 0.5674(3) 0.0204(11) Uani 1 1 d . . .
H13 H 0.5933 0.0367 0.5992 0.024 Uiso 1 1 calc R . .
C14 C 0.5659(3) 0.1990(4) 0.6043(3) 0.0191(10) Uani 1 1 d . . .
H14 H 0.5526 0.1958 0.6616 0.023 Uiso 1 1 calc R . .
C15 C 0.5605(3) 0.2976(4) 0.5584(3) 0.0191(10) Uani 1 1 d . . .
H15 H 0.5428 0.3619 0.5838 0.023 Uiso 1 1 calc R . .
C16 C 0.5807(3) 0.3037(4) 0.4754(3) 0.0194(10) Uani 1 1 d . . .
H16 H 0.5773 0.3717 0.4439 0.023 Uiso 1 1 calc R . .
C21 C 0.5621(3) 0.3171(4) 0.2510(3) 0.0161(10) Uani 1 1 d . . .
C22 C 0.4537(3) 0.3311(4) 0.2342(3) 0.0185(11) Uani 1 1 d . . .
H22 H 0.4230 0.2875 0.2682 0.022 Uiso 1 1 calc R . .
C23 C 0.3929(4) 0.4094(4) 0.1674(3) 0.0268(12) Uani 1 1 d . . .
H23 H 0.3203 0.4210 0.1563 0.032 Uiso 1 1 calc R . .
C24 C 0.4376(4) 0.4709(4) 0.1167(3) 0.0267(12) Uani 1 1 d . . .
H24 H 0.3950 0.5241 0.0707 0.032 Uiso 1 1 calc R . .
C25 C 0.5432(4) 0.4560(4) 0.1320(3) 0.0246(12) Uani 1 1 d . . .
H25 H 0.5726 0.4982 0.0960 0.030 Uiso 1 1 calc R . .
C26 C 0.6059(4) 0.3799(4) 0.1994(3) 0.0179(10) Uani 1 1 d . . .
H26 H 0.6788 0.3703 0.2106 0.021 Uiso 1 1 calc R . .
C31 C 0.7818(4) 0.2457(4) 0.3768(3) 0.0183(11) Uani 1 1 d . . .
C32 C 0.8401(4) 0.2926(4) 0.4692(3) 0.0247(12) Uani 1 1 d . . .
H32 H 0.8065 0.3062 0.5121 0.030 Uiso 1 1 calc R . .
C33 C 0.9476(4) 0.3190(5) 0.4980(4) 0.0355(14) Uani 1 1 d . . .
H33 H 0.9878 0.3517 0.5604 0.043 Uiso 1 1 calc R . .
C34 C 0.9956(4) 0.2973(4) 0.4351(4) 0.0343(13) Uani 1 1 d . . .
H34 H 1.0692 0.3147 0.4549 0.041 Uiso 1 1 calc R . .
C35 C 0.9385(4) 0.2510(4) 0.3445(4) 0.0291(13) Uani 1 1 d . . .
H35 H 0.9732 0.2364 0.3027 0.035 Uiso 1 1 calc R . .
C36 C 0.8312(4) 0.2254(4) 0.3130(4) 0.0240(12) Uani 1 1 d . . .
H36 H 0.7916 0.1946 0.2497 0.029 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
Au 0.01490(9) 0.01406(10) 0.01730(9) 0.00083(8) 0.00905(7) -0.00028(8)
Br1 0.0309(3) 0.0243(3) 0.0266(3) -0.0010(2) 0.0153(2) -0.0036(2)
Br2 0.0324(3) 0.0198(3) 0.0234(3) 0.0051(2) 0.0141(2) 0.0000(2)
Br3 0.0592(4) 0.0172(3) 0.0319(3) -0.0041(2) 0.0322(3) -0.0056(3)
Br4 0.0245(3) 0.0161(3) 0.0214(3) 0.00226(19) 0.0139(2) -0.0007(2)
Br5 0.0353(3) 0.0189(3) 0.0195(3) -0.0038(2) 0.0126(2) -0.0036(2)
P 0.0185(6) 0.0168(7) 0.0170(6) 0.0019(5) 0.0111(5) 0.0012(5)
S 0.0295(7) 0.0161(7) 0.0237(7) -0.0005(5) 0.0154(6) 0.0023(5)
C11 0.013(2) 0.016(3) 0.016(2) 0.001(2) 0.0075(19) 0.000(2)
C12 0.017(2) 0.021(3) 0.019(2) 0.001(2) 0.009(2) -0.002(2)
C13 0.016(2) 0.027(3) 0.018(2) 0.007(2) 0.006(2) -0.003(2)
C14 0.015(2) 0.028(3) 0.014(2) -0.001(2) 0.0067(19) -0.004(2)
C15 0.021(2) 0.020(3) 0.019(2) -0.004(2) 0.011(2) -0.001(2)
C16 0.020(3) 0.017(3) 0.022(2) 0.001(2) 0.010(2) -0.004(2)
C21 0.021(2) 0.017(3) 0.014(2) 0.001(2) 0.010(2) 0.003(2)
C22 0.019(3) 0.021(3) 0.014(2) -0.001(2) 0.006(2) 0.000(2)
C23 0.019(3) 0.037(3) 0.020(3) -0.003(2) 0.004(2) 0.007(2)
C24 0.036(3) 0.026(3) 0.016(3) 0.011(2) 0.010(2) 0.011(3)
C25 0.035(3) 0.025(3) 0.019(3) 0.007(2) 0.016(2) 0.005(2)
C26 0.017(2) 0.021(3) 0.018(2) -0.001(2) 0.009(2) 0.003(2)
C31 0.019(3) 0.018(3) 0.020(3) 0.009(2) 0.010(2) 0.005(2)
C32 0.019(3) 0.038(3) 0.017(3) 0.007(2) 0.008(2) 0.004(2)
C33 0.023(3) 0.053(4) 0.026(3) -0.004(3) 0.007(2) -0.003(3)
C34 0.015(3) 0.054(4) 0.034(3) 0.010(3) 0.010(2) 0.001(3)
C35 0.028(3) 0.035(3) 0.037(3) 0.005(3) 0.027(3) 0.006(3)
C36 0.028(3) 0.025(3) 0.024(3) 0.002(2) 0.015(2) 0.003(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au Br4 2.4211(5) . ?
Au Br5 2.4232(5) . ?
Au Br2 2.4286(5) . ?
Au Br3 2.4287(5) . ?
Br1 S 2.2023(14) . ?
P C31 1.784(5) . ?
P C21 1.786(4) . ?
P C11 1.790(4) . ?
P S 2.0854(16) . ?
C11 C12 1.394(6) . ?
C11 C16 1.403(6) . ?
C12 C13 1.384(6) . ?
C13 C14 1.387(6) . ?
C14 C15 1.377(6) . ?
C15 C16 1.384(6) . ?
C21 C26 1.395(6) . ?
C21 C22 1.412(6) . ?
C22 C23 1.385(6) . ?
C23 C24 1.383(6) . ?
C24 C25 1.382(6) . ?
C25 C26 1.377(6) . ?
C31 C32 1.397(6) . ?
C31 C36 1.407(6) . ?
C32 C33 1.391(6) . ?
C33 C34 1.385(7) . ?
C34 C35 1.372(7) . ?
C35 C36 1.381(6) . ?

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
Br4 Au Br5 89.962(17) . . ?
Br4 Au Br2 179.111(18) . . ?
Br5 Au Br2 90.341(17) . . ?
Br4 Au Br3 89.254(17) . . ?
Br5 Au Br3 179.157(19) . . ?
Br2 Au Br3 90.438(18) . . ?
C31 P C21 110.7(2) . . ?
C31 P C11 111.9(2) . . ?
C21 P C11 110.4(2) . . ?
C31 P S 101.08(16) . . ?
C21 P S 111.63(15) . . ?
C11 P S 110.78(15) . . ?
P S Br1 101.31(6) . . ?
C12 C11 C16 120.9(4) . . ?
C12 C11 P 119.9(3) . . ?
C16 C11 P 119.0(3) . . ?
C13 C12 C11 118.7(4) . . ?
C12 C13 C14 120.7(4) . . ?
C15 C14 C13 120.4(4) . . ?
C14 C15 C16 120.4(4) . . ?
C15 C16 C11 119.0(4) . . ?
C26 C21 C22 120.2(4) . . ?
C26 C21 P 120.0(3) . . ?
C22 C21 P 119.7(3) . . ?
C23 C22 C21 118.8(4) . . ?
C24 C23 C22 120.2(5) . . ?
C25 C24 C23 121.0(5) . . ?
C26 C25 C24 119.9(4) . . ?
C25 C26 C21 119.8(4) . . ?
C32 C31 C36 120.4(4) . . ?
C32 C31 P 119.8(3) . . ?
C36 C31 P 119.8(4) . . ?
C33 C32 C31 119.6(4) . . ?
C34 C33 C32 119.4(5) . . ?
C35 C34 C33 121.0(5) . . ?
C34 C35 C36 121.0(5) . . ?
C35 C36 C31 118.6(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
C31 P S Br1 -179.96(15) . . . . ?
C21 P S Br1 -62.22(17) . . . . ?
C11 P S Br1 61.27(16) . . . . ?
C31 P C11 C12 -90.0(4) . . . . ?
C21 P C11 C12 146.2(3) . . . . ?
S P C11 C12 22.0(4) . . . . ?
C31 P C11 C16 85.3(4) . . . . ?
C21 P C11 C16 -38.5(4) . . . . ?
S P C11 C16 -162.7(3) . . . . ?
C16 C11 C12 C13 0.1(6) . . . . ?
P C11 C12 C13 175.3(3) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 C15 0.7(7) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
C14 C15 C16 C11 0.3(7) . . . . ?
C12 C11 C16 C15 0.0(6) . . . . ?
P C11 C16 C15 -175.3(3) . . . . ?
C31 P C21 C26 21.1(4) . . . . ?
C11 P C21 C26 145.6(4) . . . . ?
S P C21 C26 -90.7(4) . . . . ?
C31 P C21 C22 -159.9(4) . . . . ?
C11 P C21 C22 -35.4(4) . . . . ?
S P C21 C22 88.3(4) . . . . ?
C26 C21 C22 C23 -1.2(7) . . . . ?
P C21 C22 C23 179.7(3) . . . . ?
C21 C22 C23 C24 1.4(7) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C23 C24 C25 C26 -0.8(7) . . . . ?
C24 C25 C26 C21 0.9(7) . . . . ?
C22 C21 C26 C25 0.1(7) . . . . ?
P C21 C26 C25 179.1(3) . . . . ?
C21 P C31 C32 102.8(4) . . . . ?
C11 P C31 C32 -20.8(5) . . . . ?
S P C31 C32 -138.8(4) . . . . ?
C21 P C31 C36 -74.5(4) . . . . ?
C11 P C31 C36 161.8(4) . . . . ?
S P C31 C36 43.9(4) . . . . ?
C36 C31 C32 C33 0.0(7) . . . . ?
P C31 C32 C33 -177.4(4) . . . . ?
C31 C32 C33 C34 -0.8(8) . . . . ?
C32 C33 C34 C35 0.6(8) . . . . ?
C33 C34 C35 C36 0.4(8) . . . . ?
C34 C35 C36 C31 -1.2(8) . . . . ?
C32 C31 C36 C35 1.0(7) . . . . ?
P C31 C36 C35 178.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.915
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.127


# Attachment '- holland.cif'

data_holland2
_database_code_depnum_ccdc_archive 'CCDC 837553'
#TrackingRef '- holland.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H22 Au I5 P2 Se'
_chemical_formula_weight         1294.79

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'

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

_cell_length_a                   21.931(2)
_cell_length_b                   10.4353(10)
_cell_length_c                   13.7270(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3141.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3767
_cell_measurement_theta_min      2.1552
_cell_measurement_theta_max      29.1281

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_absorpt_coefficient_mu    10.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42845
_diffrn_reflns_av_R_equivalents  0.1572
_diffrn_reflns_av_sigmaI/netI    0.2386
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5548
_reflns_number_gt                2873
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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^)+(0.0000P)^2^+0.0000P] 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_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(7)
_refine_ls_number_reflns         5548
_refine_ls_number_parameters     139
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0490
_refine_ls_wR_factor_gt          0.0435
_refine_ls_goodness_of_fit_ref   0.575
_refine_ls_restrained_S_all      0.575
_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
Au Au 0.41024(3) 0.32114(6) 0.18115(4) 0.01534(15) Uani 1 1 d . . .
I1 I 0.39882(5) 0.28159(10) -0.00726(6) 0.0240(3) Uani 1 1 d . . .
I2 I 0.36298(5) 0.09732(10) 0.22027(6) 0.0218(3) Uani 1 1 d . . .
I3 I 0.58739(6) 0.29917(10) 0.18650(8) 0.0324(3) Uani 1 1 d . . .
I4 I 0.67227(5) 0.35504(11) 0.35316(8) 0.0312(3) Uani 1 1 d . . .
I5 I 0.74428(6) 0.39698(13) 0.52269(8) 0.0405(4) Uani 1 1 d . . .
Se Se 0.44447(9) 0.53303(16) 0.12710(10) 0.0193(5) Uani 1 1 d . . .
P2 P 0.42270(19) 0.3632(4) 0.3463(3) 0.0144(11) Uani 1 1 d . . .
P1 P 0.4550(2) 0.6277(4) 0.2692(3) 0.0212(12) Uani 1 1 d . . .
C1 C 0.4731(6) 0.5011(12) 0.3542(9) 0.015(4) Uani 1 1 d . . .
H1A H 0.4713 0.5360 0.4212 0.018 Uiso 1 1 calc R . .
H1B H 0.5155 0.4724 0.3423 0.018 Uiso 1 1 calc R . .
C11 C 0.5158(3) 0.7385(8) 0.2623(5) 0.005(4) Uiso 1 1 d G . .
C12 C 0.5727(4) 0.7022(6) 0.2275(5) 0.009(3) Uiso 1 1 d G . .
H12 H 0.5803 0.6153 0.2107 0.010 Uiso 1 1 calc R . .
C13 C 0.6187(3) 0.7930(9) 0.2174(5) 0.010(4) Uiso 1 1 d G . .
H13 H 0.6576 0.7682 0.1936 0.012 Uiso 1 1 calc R . .
C14 C 0.6076(4) 0.9201(8) 0.2419(5) 0.024(4) Uiso 1 1 d G . .
H14 H 0.6390 0.9822 0.2350 0.029 Uiso 1 1 calc R . .
C15 C 0.5507(4) 0.9564(6) 0.2767(5) 0.021(4) Uiso 1 1 d G . .
H15 H 0.5432 1.0433 0.2935 0.025 Uiso 1 1 calc R . .
C16 C 0.5048(3) 0.8656(9) 0.2869(5) 0.008(4) Uiso 1 1 d G . .
H16 H 0.4658 0.8905 0.3107 0.010 Uiso 1 1 calc R . .
C21 C 0.3875(3) 0.7068(8) 0.3071(6) 0.012(4) Uiso 1 1 d G . .
C22 C 0.3451(4) 0.7409(9) 0.2365(4) 0.016(4) Uiso 1 1 d G . .
H22 H 0.3532 0.7245 0.1697 0.019 Uiso 1 1 calc R . .
C23 C 0.2907(4) 0.7991(9) 0.2637(5) 0.019(4) Uiso 1 1 d G . .
H23 H 0.2616 0.8224 0.2155 0.023 Uiso 1 1 calc R . .
C24 C 0.2787(4) 0.8231(8) 0.3615(6) 0.027(4) Uiso 1 1 d G . .
H24 H 0.2415 0.8629 0.3800 0.032 Uiso 1 1 calc R . .
C25 C 0.3211(4) 0.7890(9) 0.4320(4) 0.021(4) Uiso 1 1 d G . .
H25 H 0.3130 0.8054 0.4988 0.025 Uiso 1 1 calc R . .
C26 C 0.3756(4) 0.7308(9) 0.4049(5) 0.022(4) Uiso 1 1 d G . .
H26 H 0.4046 0.7075 0.4531 0.026 Uiso 1 1 calc R . .
C31 C 0.3525(4) 0.4110(8) 0.4029(6) 0.022(4) Uiso 1 1 d G . .
C32 C 0.2995(5) 0.4284(9) 0.3490(5) 0.017(4) Uiso 1 1 d G . .
H32 H 0.2993 0.4102 0.2812 0.020 Uiso 1 1 calc R . .
C33 C 0.2468(4) 0.4726(9) 0.3942(7) 0.034(5) Uiso 1 1 d G . .
H33 H 0.2106 0.4845 0.3573 0.041 Uiso 1 1 calc R . .
C34 C 0.2471(4) 0.4993(8) 0.4934(7) 0.017(4) Uiso 1 1 d G . .
H34 H 0.2111 0.5294 0.5243 0.020 Uiso 1 1 calc R . .
C35 C 0.3001(4) 0.4818(8) 0.5474(5) 0.023(5) Uiso 1 1 d G . .
H35 H 0.3003 0.5001 0.6152 0.027 Uiso 1 1 calc R . .
C36 C 0.3528(4) 0.4377(8) 0.5021(6) 0.007(4) Uiso 1 1 d G . .
H36 H 0.3890 0.4258 0.5390 0.008 Uiso 1 1 calc R . .
C41 C 0.4563(4) 0.2422(7) 0.4229(5) 0.015(4) Uiso 1 1 d G . .
C42 C 0.5184(4) 0.2379(7) 0.4429(6) 0.012(4) Uiso 1 1 d G . .
H42 H 0.5445 0.3031 0.4188 0.014 Uiso 1 1 calc R . .
C43 C 0.5422(3) 0.1381(8) 0.4982(6) 0.023(4) Uiso 1 1 d G . .
H43 H 0.5846 0.1351 0.5118 0.028 Uiso 1 1 calc R . .
C44 C 0.5039(4) 0.0427(7) 0.5335(5) 0.019(4) Uiso 1 1 d G . .
H44 H 0.5201 -0.0255 0.5713 0.023 Uiso 1 1 calc R . .
C45 C 0.4418(4) 0.0470(7) 0.5136(5) 0.021(4) Uiso 1 1 d G . .
H45 H 0.4156 -0.0182 0.5377 0.025 Uiso 1 1 calc R . .
C46 C 0.4180(3) 0.1468(9) 0.4583(5) 0.015(4) Uiso 1 1 d G . .
H46 H 0.3755 0.1497 0.4446 0.017 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
Au 0.0208(4) 0.0168(4) 0.0084(3) -0.0016(4) 0.0000(4) -0.0015(4)
I1 0.0399(9) 0.0244(7) 0.0076(5) -0.0026(5) 0.0004(6) -0.0008(7)
I2 0.0314(8) 0.0196(8) 0.0145(6) 0.0010(5) -0.0012(5) -0.0054(6)
I3 0.0485(8) 0.0255(7) 0.0232(5) 0.0025(7) 0.0126(7) 0.0035(7)
I4 0.0255(8) 0.0313(8) 0.0369(7) 0.0113(6) 0.0097(6) 0.0050(6)
I5 0.0280(9) 0.0532(9) 0.0403(7) 0.0224(7) 0.0038(6) 0.0003(8)
Se 0.0327(13) 0.0168(12) 0.0083(8) -0.0017(8) -0.0011(8) -0.0035(10)
P2 0.020(3) 0.017(3) 0.0065(19) 0.0026(18) 0.0000(19) 0.003(2)
P1 0.031(3) 0.023(3) 0.009(2) -0.002(2) 0.000(2) 0.001(3)
C1 0.025(12) 0.012(10) 0.007(8) -0.002(7) 0.002(8) -0.006(8)

_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
Au P2 2.325(4) . ?
Au Se 2.4501(17) . ?
Au I2 2.6111(12) . ?
Au I1 2.6309(10) . ?
Au I3 3.8927(13) . ?
I3 I4 3.0064(17) . ?
I3 Se 4.055(2) . ?
I4 I5 2.8463(16) . ?
Se P1 2.199(4) . ?
P2 C31 1.796(8) . ?
P2 C41 1.801(7) . ?
P2 C1 1.819(13) . ?
P1 C11 1.767(7) . ?
P1 C21 1.772(8) . ?
P1 C1 1.806(13) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?

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 Au Se 95.10(11) . . ?
P2 Au I2 90.85(11) . . ?
Se Au I2 172.37(5) . . ?
P2 Au I1 177.72(12) . . ?
Se Au I1 82.71(4) . . ?
I2 Au I1 91.38(3) . . ?
P2 Au I3 82.84(11) . . ?
Se Au I3 75.70(5) . . ?
I2 Au I3 109.85(4) . . ?
I1 Au I3 95.99(4) . . ?
I4 I3 Au 128.38(4) . . ?
I4 I3 Se 120.99(4) . . ?
Au I3 Se 35.84(3) . . ?
I5 I4 I3 174.57(5) . . ?
P1 Se Au 99.74(12) . . ?
P1 Se I3 90.61(13) . . ?
Au Se I3 68.46(4) . . ?
C31 P2 C41 107.0(5) . . ?
C31 P2 C1 106.0(6) . . ?
C41 P2 C1 105.8(6) . . ?
C31 P2 Au 111.9(4) . . ?
C41 P2 Au 119.0(3) . . ?
C1 P2 Au 106.2(4) . . ?
C11 P1 C21 109.9(5) . . ?
C11 P1 C1 110.3(5) . . ?
C21 P1 C1 109.6(6) . . ?
C11 P1 Se 109.0(3) . . ?
C21 P1 Se 112.4(4) . . ?
C1 P1 Se 105.5(5) . . ?
P1 C1 P2 114.0(7) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 P1 121.2(5) . . ?
C16 C11 P1 118.7(6) . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C11 120.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 P1 118.3(5) . . ?
C26 C21 P1 121.7(5) . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C21 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 P2 121.5(6) . . ?
C36 C31 P2 118.4(6) . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 P2 122.6(6) . . ?
C46 C41 P2 117.3(6) . . ?
C43 C42 C41 120.0 . . ?
C42 C43 C44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C41 120.0 . . ?

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
P2 Au I3 I4 -5.72(11) . . . . ?
Se Au I3 I4 91.44(6) . . . . ?
I2 Au I3 I4 -94.03(5) . . . . ?
I1 Au I3 I4 172.32(5) . . . . ?
P2 Au I3 Se -97.15(11) . . . . ?
I2 Au I3 Se 174.53(5) . . . . ?
I1 Au I3 Se 80.88(4) . . . . ?
Au I3 I4 I5 38.5(6) . . . . ?
Se I3 I4 I5 81.6(6) . . . . ?
P2 Au Se P1 -5.52(18) . . . . ?
I2 Au Se P1 135.7(4) . . . . ?
I1 Au Se P1 175.10(15) . . . . ?
I3 Au Se P1 -86.79(14) . . . . ?
P2 Au Se I3 81.27(11) . . . . ?
I2 Au Se I3 -137.5(4) . . . . ?
I1 Au Se I3 -98.11(4) . . . . ?
I4 I3 Se P1 -13.69(13) . . . . ?
Au I3 Se P1 100.23(13) . . . . ?
I4 I3 Se Au -113.92(5) . . . . ?
Se Au P2 C31 96.8(4) . . . . ?
I2 Au P2 C31 -78.4(4) . . . . ?
I1 Au P2 C31 113(3) . . . . ?
I3 Au P2 C31 171.7(4) . . . . ?
Se Au P2 C41 -137.4(4) . . . . ?
I2 Au P2 C41 47.3(4) . . . . ?
I1 Au P2 C41 -122(3) . . . . ?
I3 Au P2 C41 -62.6(4) . . . . ?
Se Au P2 C1 -18.4(5) . . . . ?
I2 Au P2 C1 166.3(5) . . . . ?
I1 Au P2 C1 -3(3) . . . . ?
I3 Au P2 C1 56.4(5) . . . . ?
Au Se P1 C11 147.2(3) . . . . ?
I3 Se P1 C11 78.9(4) . . . . ?
Au Se P1 C21 -90.7(4) . . . . ?
I3 Se P1 C21 -158.9(4) . . . . ?
Au Se P1 C1 28.7(5) . . . . ?
I3 Se P1 C1 -39.6(5) . . . . ?
C11 P1 C1 P2 -166.3(6) . . . . ?
C21 P1 C1 P2 72.5(8) . . . . ?
Se P1 C1 P2 -48.7(8) . . . . ?
C31 P2 C1 P1 -75.2(8) . . . . ?
C41 P2 C1 P1 171.4(6) . . . . ?
Au P2 C1 P1 44.0(8) . . . . ?
C21 P1 C11 C12 -175.4(4) . . . . ?
C1 P1 C11 C12 63.7(6) . . . . ?
Se P1 C11 C12 -51.7(5) . . . . ?
C21 P1 C11 C16 0.8(5) . . . . ?
C1 P1 C11 C16 -120.1(6) . . . . ?
Se P1 C11 C16 124.5(4) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
P1 C11 C12 C13 176.1(5) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
P1 C11 C16 C15 -176.2(5) . . . . ?
C11 P1 C21 C22 99.6(5) . . . . ?
C1 P1 C21 C22 -139.0(6) . . . . ?
Se P1 C21 C22 -22.0(6) . . . . ?
C11 P1 C21 C26 -82.6(6) . . . . ?
C1 P1 C21 C26 38.8(8) . . . . ?
Se P1 C21 C26 155.7(4) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
P1 C21 C22 C23 177.8(7) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
P1 C21 C26 C25 -177.7(7) . . . . ?
C41 P2 C31 C32 -136.6(5) . . . . ?
C1 P2 C31 C32 110.9(6) . . . . ?
Au P2 C31 C32 -4.5(6) . . . . ?
C41 P2 C31 C36 47.1(6) . . . . ?
C1 P2 C31 C36 -65.5(7) . . . . ?
Au P2 C31 C36 179.2(4) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
P2 C31 C32 C33 -176.3(7) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
P2 C31 C36 C35 176.4(7) . . . . ?
C31 P2 C41 C42 -138.8(5) . . . . ?
C1 P2 C41 C42 -26.1(6) . . . . ?
Au P2 C41 C42 93.1(5) . . . . ?
C31 P2 C41 C46 44.6(6) . . . . ?
C1 P2 C41 C46 157.4(6) . . . . ?
Au P2 C41 C46 -83.4(5) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
P2 C41 C42 C43 -176.4(6) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
P2 C41 C46 C45 176.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.979
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.201