# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?

_publ_section_title              
;Organometallic gold complexes of carborane. Theoretical comparative
analysis of ortho, meta, and para derivatives
;
_publ_contact_author_name        'Antonio Laguna'
_publ_contact_author_email       ALAGUNA@POSTA.UNIZAR.ES
loop_
_publ_author_name
A.Laguna
G.Aullon
O.Crespo
M.C.Gimeno
J.M.Oliva
I.Ospino

data_ol29
_database_code_depnum_ccdc_archive 'CCDC 710441'

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H40 Au2 B10 P2'
_chemical_formula_weight         1060.67

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   8.1035(16)
_cell_length_b                   11.757(2)
_cell_length_c                   20.581(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.18(3)
_cell_angle_gamma                90.00
_cell_volume                     1945.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    23389
_cell_measurement_theta_min      3.6673
_cell_measurement_theta_max      35.1261

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_absorpt_coefficient_mu    7.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1870
_exptl_absorpt_correction_T_max  0.6570
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur Oxford Diffraction'
_diffrn_measurement_method       w-scans\f-scans
_diffrn_detector_area_resol_mean 16.06
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28940
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.83
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3803
_reflns_number_gt                3604
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis CCD'
_computing_cell_refinement       'Crysalis RED'
_computing_data_reduction        'Crysalis RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0266P)^2^+4.1804P] 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         3803
_refine_ls_number_parameters     235
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0579
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.108688(16) 0.773739(12) 0.077390(7) 0.01752(6) Uani 1 1 d . . .
B1 B -0.1052(5) 0.6147(4) -0.0322(2) 0.0196(9) Uani 1 1 d . . .
H1 H -0.1744 0.6914 -0.0532 0.023 Uiso 1 1 calc R . .
B2 B -0.1428(5) 0.5568(4) 0.0438(2) 0.0192(8) Uani 1 1 d . . .
H2 H -0.2366 0.5950 0.0730 0.023 Uiso 1 1 calc R . .
B3 B 0.0470(5) 0.4985(4) 0.0822(2) 0.0196(9) Uani 1 1 d . . .
H3 H 0.0785 0.4982 0.1368 0.024 Uiso 1 1 calc R . .
B4 B 0.2015(5) 0.5210(4) 0.0298(2) 0.0197(9) Uani 1 1 d . . .
H4 H 0.3348 0.5360 0.0498 0.024 Uiso 1 1 calc R . .
B5 B 0.1065(5) 0.5921(4) -0.0412(2) 0.0190(8) Uani 1 1 d . . .
H5 H 0.1777 0.6539 -0.0684 0.023 Uiso 1 1 calc R . .
C1 C 0.0448(4) 0.6193(3) 0.03426(18) 0.0168(7) Uani 1 1 d . . .
C11 C 0.0449(4) 1.0288(3) 0.15872(17) 0.0155(7) Uani 1 1 d D . .
C12 C 0.0552(4) 1.1465(3) 0.15675(18) 0.0203(8) Uani 1 1 d D . .
H12 H 0.1372 1.1816 0.1342 0.024 Uiso 1 1 calc R . .
C13 C -0.0534(5) 1.2138(3) 0.18747(19) 0.0214(8) Uani 1 1 d D . .
H13 H -0.0457 1.2944 0.1859 0.026 Uiso 1 1 calc R . .
C14 C -0.1723(5) 1.1626(4) 0.22028(19) 0.0251(9) Uani 1 1 d D . .
H14 H -0.2453 1.2080 0.2421 0.030 Uiso 1 1 calc R . .
C15 C -0.1852(5) 1.0455(4) 0.22133(19) 0.0249(8) Uani 1 1 d D . .
H15 H -0.2680 1.0111 0.2436 0.030 Uiso 1 1 calc R . .
C16 C -0.0791(4) 0.9773(3) 0.19036(18) 0.0200(8) Uani 1 1 d D . .
H16 H -0.0904 0.8969 0.1906 0.024 Uiso 1 1 calc R . .
C21 C 0.3084(4) 1.0329(3) 0.07734(18) 0.0165(7) Uani 1 1 d D . .
C22 C 0.2548(4) 1.0418(3) 0.01036(18) 0.0198(8) Uani 1 1 d D . .
H22 H 0.1654 0.9959 -0.0090 0.024 Uiso 1 1 calc R . .
C23 C 0.3316(5) 1.1172(4) -0.0280(2) 0.0250(9) Uani 1 1 d D . .
H23 H 0.2938 1.1238 -0.0734 0.030 Uiso 1 1 calc R . .
C24 C 0.4655(5) 1.1841(4) 0.00036(19) 0.0224(8) Uani 1 1 d D . .
H24 H 0.5175 1.2366 -0.0257 0.027 Uiso 1 1 calc R . .
C25 C 0.5206(5) 1.1731(3) 0.0660(2) 0.0229(8) Uani 1 1 d D . .
H25 H 0.6124 1.2171 0.0851 0.028 Uiso 1 1 calc R . .
C26 C 0.4430(4) 1.0982(3) 0.10456(18) 0.0197(8) Uani 1 1 d D . .
H26 H 0.4821 1.0914 0.1499 0.024 Uiso 1 1 calc R . .
C31 C 0.3462(4) 0.9083(3) 0.19934(18) 0.0177(7) Uani 1 1 d D . .
C32 C 0.3378(4) 0.9588(3) 0.25969(18) 0.0204(8) Uani 1 1 d D . .
H32 H 0.2538 1.0136 0.2641 0.025 Uiso 1 1 calc R . .
C33 C 0.4501(5) 0.9306(4) 0.3137(2) 0.0252(9) Uani 1 1 d D . .
H33 H 0.4430 0.9659 0.3548 0.030 Uiso 1 1 calc R . .
C34 C 0.5728(5) 0.8506(4) 0.3074(2) 0.0256(9) Uani 1 1 d D . .
H34 H 0.6505 0.8316 0.3443 0.031 Uiso 1 1 calc R . .
C35 C 0.5827(5) 0.7981(3) 0.2475(2) 0.0245(9) Uani 1 1 d D . .
H35 H 0.6664 0.7429 0.2435 0.029 Uiso 1 1 calc R . .
C36 C 0.4698(4) 0.8266(4) 0.19342(19) 0.0219(8) Uani 1 1 d D . .
H36 H 0.4763 0.7908 0.1524 0.026 Uiso 1 1 calc R . .
P1 P 0.19860(11) 0.93913(8) 0.12705(4) 0.01507(19) 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 0.01876(9) 0.01278(9) 0.01992(9) -0.00256(5) -0.00184(5) -0.00226(5)
B1 0.0192(19) 0.018(2) 0.020(2) 0.0007(17) -0.0036(16) -0.0029(16)
B2 0.0222(19) 0.016(2) 0.019(2) -0.0016(17) 0.0008(16) -0.0016(16)
B3 0.0222(19) 0.018(2) 0.018(2) 0.0023(17) -0.0026(15) -0.0029(16)
B4 0.0167(18) 0.015(2) 0.026(2) -0.0001(18) -0.0006(16) -0.0019(16)
B5 0.0225(19) 0.015(2) 0.018(2) -0.0001(17) 0.0008(16) -0.0030(16)
C1 0.0177(16) 0.0127(18) 0.0187(18) -0.0005(15) -0.0032(13) -0.0019(13)
C11 0.0151(15) 0.0160(18) 0.0143(17) -0.0006(14) -0.0017(13) -0.0007(13)
C12 0.0211(17) 0.018(2) 0.0215(19) 0.0018(15) 0.0001(14) -0.0025(14)
C13 0.0237(19) 0.017(2) 0.022(2) 0.0005(15) -0.0007(15) 0.0043(14)
C14 0.0232(18) 0.030(2) 0.023(2) -0.0049(17) 0.0038(15) 0.0051(16)
C15 0.0207(18) 0.032(2) 0.022(2) 0.0015(17) 0.0060(15) -0.0031(16)
C16 0.0197(17) 0.0177(19) 0.0220(19) 0.0016(16) -0.0002(14) -0.0043(14)
C21 0.0154(16) 0.0151(18) 0.0195(18) -0.0008(15) 0.0037(13) 0.0041(13)
C22 0.0173(17) 0.021(2) 0.0198(19) -0.0028(16) -0.0014(14) 0.0018(14)
C23 0.0250(19) 0.029(2) 0.021(2) 0.0023(17) 0.0033(15) 0.0042(16)
C24 0.0253(19) 0.0188(19) 0.026(2) 0.0042(17) 0.0136(15) 0.0023(16)
C25 0.0196(17) 0.019(2) 0.030(2) -0.0057(17) 0.0049(15) -0.0028(15)
C26 0.0188(16) 0.022(2) 0.0177(18) -0.0035(15) 0.0008(14) -0.0010(14)
C31 0.0149(15) 0.0158(18) 0.0216(19) 0.0052(15) -0.0012(13) -0.0045(13)
C32 0.0209(17) 0.0174(19) 0.0215(19) -0.0016(16) -0.0031(14) -0.0038(14)
C33 0.0266(19) 0.026(2) 0.022(2) 0.0005(17) -0.0018(15) -0.0060(16)
C34 0.0234(18) 0.026(2) 0.025(2) 0.0071(17) -0.0061(15) -0.0060(16)
C35 0.0161(17) 0.022(2) 0.035(2) 0.0070(17) -0.0017(15) 0.0028(14)
C36 0.0230(18) 0.021(2) 0.022(2) 0.0001(16) 0.0044(14) -0.0025(15)
P1 0.0154(4) 0.0132(5) 0.0158(4) -0.0014(4) -0.0010(3) -0.0011(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 C1 2.058(4) . ?
Au1 P1 2.2738(10) . ?
B1 C1 1.713(5) . ?
B1 B2 1.766(6) . ?
B1 B5 1.769(6) . ?
B1 B4 1.780(6) 3_565 ?
B1 B3 1.782(6) 3_565 ?
B2 C1 1.722(5) . ?
B2 B4 1.783(6) 3_565 ?
B2 B5 1.777(6) 3_565 ?
B2 B3 1.776(6) . ?
B3 C1 1.728(6) . ?
B3 B5 1.770(6) 3_565 ?
B3 B4 1.772(6) . ?
B3 B1 1.782(6) 3_565 ?
B4 C1 1.728(5) . ?
B4 B5 1.773(6) . ?
B4 B2 1.783(6) 3_565 ?
B4 B1 1.780(6) 3_565 ?
B5 C1 1.720(6) . ?
B5 B3 1.770(6) 3_565 ?
B5 B2 1.777(6) 3_565 ?
C11 C12 1.388(5) . ?
C11 C16 1.401(5) . ?
C11 P1 1.814(4) . ?
C12 C13 1.392(5) . ?
C13 C14 1.382(6) . ?
C14 C15 1.381(6) . ?
C15 C16 1.387(5) . ?
C21 C26 1.393(5) . ?
C21 C22 1.396(5) . ?
C21 P1 1.812(4) . ?
C22 C23 1.386(6) . ?
C23 C24 1.406(6) . ?
C24 C25 1.374(6) . ?
C25 C26 1.388(5) . ?
C31 C32 1.386(5) . ?
C31 C36 1.403(5) . ?
C31 P1 1.825(4) . ?
C32 C33 1.386(5) . ?
C33 C34 1.386(6) . ?
C34 C35 1.391(6) . ?
C35 C36 1.390(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag

C1 Au1 P1 175.75(10) . . ?
C1 B1 B2 59.3(2) . . ?
C1 B1 B5 59.2(2) . . ?
B2 B1 B5 108.2(3) . . ?
C1 B1 B4 106.1(3) . 3_565 ?
B2 B1 B4 60.4(2) . 3_565 ?
B5 B1 B4 107.6(3) . 3_565 ?
C1 B1 B3 105.8(3) . 3_565 ?
B2 B1 B3 108.1(3) . 3_565 ?
B5 B1 B3 59.8(2) . 3_565 ?
B4 B1 B3 59.7(2) 3_565 3_565 ?
C1 B2 B1 58.8(2) . . ?
C1 B2 B4 105.6(3) . 3_565 ?
B1 B2 B4 60.2(2) . 3_565 ?
C1 B2 B5 105.4(3) . 3_565 ?
B1 B2 B5 107.8(3) . 3_565 ?
B4 B2 B5 59.7(2) 3_565 3_565 ?
C1 B2 B3 59.2(2) . . ?
B1 B2 B3 107.9(3) . . ?
B4 B2 B3 107.7(3) 3_565 . ?
B5 B2 B3 59.8(2) 3_565 . ?
C1 B3 B5 105.4(3) . 3_565 ?
C1 B3 B2 58.8(2) . . ?
B5 B3 B2 60.1(2) 3_565 . ?
C1 B3 B4 59.1(2) . . ?
B5 B3 B4 107.9(3) 3_565 . ?
B2 B3 B4 108.0(3) . . ?
C1 B3 B1 105.6(3) . 3_565 ?
B5 B3 B1 59.7(2) 3_565 3_565 ?
B2 B3 B1 107.9(3) . 3_565 ?
B4 B3 B1 60.1(2) . 3_565 ?
C1 B4 B5 58.8(2) . . ?
C1 B4 B2 105.6(3) . 3_565 ?
B5 B4 B2 60.0(2) . 3_565 ?
C1 B4 B3 59.2(2) . . ?
B5 B4 B3 107.8(3) . . ?
B2 B4 B3 107.8(3) 3_565 . ?
C1 B4 B1 105.7(3) . 3_565 ?
B5 B4 B1 107.4(3) . 3_565 ?
B2 B4 B1 59.4(2) 3_565 3_565 ?
B3 B4 B1 60.2(2) . 3_565 ?
C1 B5 B4 59.3(2) . . ?
C1 B5 B3 106.0(3) . 3_565 ?
B4 B5 B3 108.4(3) . 3_565 ?
C1 B5 B1 58.8(2) . . ?
B4 B5 B1 108.1(3) . . ?
B3 B5 B1 60.5(2) 3_565 . ?
C1 B5 B2 106.2(3) . 3_565 ?
B4 B5 B2 60.3(2) . 3_565 ?
B3 B5 B2 60.1(2) 3_565 3_565 ?
B1 B5 B2 108.5(3) . 3_565 ?
B1 C1 B5 62.0(2) . . ?
B1 C1 B2 61.9(2) . . ?
B5 C1 B2 112.6(3) . . ?
B1 C1 B4 112.9(3) . . ?
B5 C1 B4 61.9(2) . . ?
B2 C1 B4 112.7(3) . . ?
B1 C1 B3 112.6(3) . . ?
B5 C1 B3 112.3(3) . . ?
B2 C1 B3 62.0(2) . . ?
B4 C1 B3 61.7(2) . . ?
B1 C1 Au1 119.2(2) . . ?
B5 C1 Au1 117.9(2) . . ?
B2 C1 Au1 120.3(2) . . ?
B4 C1 Au1 117.8(2) . . ?
B3 C1 Au1 119.6(2) . . ?
C12 C11 C16 119.6(3) . . ?
C12 C11 P1 121.5(3) . . ?
C16 C11 P1 118.7(3) . . ?
C11 C12 C13 120.6(4) . . ?
C14 C13 C12 119.6(4) . . ?
C15 C14 C13 120.0(4) . . ?
C14 C15 C16 121.1(4) . . ?
C15 C16 C11 119.0(4) . . ?
C26 C21 C22 119.2(3) . . ?
C26 C21 P1 121.6(3) . . ?
C22 C21 P1 119.2(3) . . ?
C23 C22 C21 120.2(3) . . ?
C22 C23 C24 120.0(4) . . ?
C25 C24 C23 119.6(4) . . ?
C24 C25 C26 120.5(4) . . ?
C25 C26 C21 120.5(3) . . ?
C32 C31 C36 119.1(3) . . ?
C32 C31 P1 123.0(3) . . ?
C36 C31 P1 117.9(3) . . ?
C31 C32 C33 121.0(4) . . ?
C32 C33 C34 119.6(4) . . ?
C35 C34 C33 120.4(4) . . ?
C34 C35 C36 119.9(4) . . ?
C35 C36 C31 120.0(4) . . ?
C21 P1 C11 104.88(16) . . ?
C21 P1 C31 105.26(16) . . ?
C11 P1 C31 103.43(17) . . ?
C21 P1 Au1 114.78(12) . . ?
C11 P1 Au1 117.56(12) . . ?
C31 P1 Au1 109.69(13) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.105

data_ol31
_database_code_depnum_ccdc_archive 'CCDC 710442'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H28 Au2 B10 P2'
_chemical_formula_weight         688.28

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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'
'-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                   16.807(3)
_cell_length_b                   13.648(3)
_cell_length_c                   18.454(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.73(3)
_cell_angle_gamma                90.00
_cell_volume                     4128.7(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    28668
_cell_measurement_theta_min      3.6580
_cell_measurement_theta_max      35.1642

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    14.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2075
_exptl_absorpt_correction_T_max  0.3585
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur Oxford Difraction'
_diffrn_measurement_method       'w-scans \ f-scans'
_diffrn_detector_area_resol_mean 16.06
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61066
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0110
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.89
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4049
_reflns_number_gt                3932
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis CCD'
_computing_cell_refinement       'Crysalis RED'
_computing_data_reduction        'Crysalis RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens 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^)+(0.0159P)^2^+33.9689P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     patterson
_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         4049
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0188
_refine_ls_wR_factor_ref         0.0425
_refine_ls_wR_factor_gt          0.0421
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.160312(9) 0.087753(10) 0.081068(8) 0.01679(5) Uani 1 1 d . . .
Au2 Au 0.093714(8) 0.329052(10) 0.034758(8) 0.01516(5) Uani 1 1 d . . .
B1 B 0.1052(3) 0.2344(3) 0.1990(2) 0.0160(8) Uani 1 1 d . . .
H1 H 0.0426 0.2060 0.1815 0.019 Uiso 1 1 calc R . .
B2 B 0.1844(3) 0.1657(3) 0.2566(2) 0.0180(9) Uani 1 1 d . . .
H2 H 0.1733 0.0925 0.2773 0.022 Uiso 1 1 calc R . .
B3 B 0.2767(3) 0.1945(3) 0.2303(2) 0.0182(9) Uani 1 1 d . . .
H3 H 0.3257 0.1400 0.2343 0.022 Uiso 1 1 calc R . .
B4 B 0.2542(3) 0.2801(3) 0.1566(2) 0.0155(8) Uani 1 1 d . . .
H4 H 0.2877 0.2808 0.1116 0.019 Uiso 1 1 calc R . .
B5 B 0.2181(3) 0.3895(3) 0.1913(2) 0.0153(8) Uani 1 1 d . . .
H5 H 0.2286 0.4621 0.1694 0.018 Uiso 1 1 calc R . .
B6 B 0.1258(3) 0.3609(3) 0.2178(2) 0.0165(8) Uani 1 1 d . . .
H6 H 0.0762 0.4148 0.2132 0.020 Uiso 1 1 calc R . .
B7 B 0.1476(3) 0.2741(3) 0.2916(2) 0.0163(8) Uani 1 1 d . . .
H7 H 0.1127 0.2715 0.3354 0.020 Uiso 1 1 calc R . .
B8 B 0.2539(3) 0.2503(3) 0.3104(2) 0.0179(9) Uani 1 1 d . . .
H8 H 0.2881 0.2325 0.3668 0.021 Uiso 1 1 calc R . .
B9 B 0.2982(3) 0.3215(3) 0.2481(2) 0.0176(9) Uani 1 1 d . . .
H9 H 0.3610 0.3497 0.2634 0.021 Uiso 1 1 calc R . .
B10 B 0.2181(3) 0.3713(3) 0.2866(2) 0.0177(9) Uani 1 1 d . . .
H10 H 0.2289 0.4316 0.3271 0.021 Uiso 1 1 calc R . .
C1 C 0.1861(2) 0.1898(3) 0.1659(2) 0.0155(7) Uani 1 1 d . . .
C2 C 0.1518(2) 0.3048(3) 0.1431(2) 0.0146(7) Uani 1 1 d . . .
C10 C 0.0905(3) 0.0091(3) -0.1030(2) 0.0259(9) Uani 1 1 d . . .
H10A H 0.1212 0.0604 -0.1197 0.039 Uiso 1 1 calc R . .
H10B H 0.0367 0.0324 -0.1026 0.039 Uiso 1 1 calc R . .
H10C H 0.0867 -0.0461 -0.1359 0.039 Uiso 1 1 calc R . .
C11 C 0.0850(3) -0.1358(3) 0.0073(3) 0.0281(10) Uani 1 1 d . . .
H11A H 0.0880 -0.1848 -0.0293 0.042 Uiso 1 1 calc R . .
H11B H 0.0290 -0.1185 0.0043 0.042 Uiso 1 1 calc R . .
H11C H 0.1082 -0.1611 0.0559 0.042 Uiso 1 1 calc R . .
C12 C 0.2389(3) -0.0767(4) -0.0194(3) 0.0295(10) Uani 1 1 d . . .
H12A H 0.2655 -0.1078 0.0261 0.044 Uiso 1 1 calc R . .
H12B H 0.2724 -0.0243 -0.0305 0.044 Uiso 1 1 calc R . .
H12C H 0.2303 -0.1238 -0.0590 0.044 Uiso 1 1 calc R . .
C20 C 0.0787(3) 0.4643(3) -0.1236(2) 0.0243(9) Uani 1 1 d . . .
H20A H 0.1336 0.4452 -0.1237 0.036 Uiso 1 1 calc R . .
H20B H 0.0794 0.5232 -0.0951 0.036 Uiso 1 1 calc R . .
H20C H 0.0493 0.4757 -0.1737 0.036 Uiso 1 1 calc R . .
C21 C -0.0726(2) 0.4129(3) -0.0870(2) 0.0209(8) Uani 1 1 d . . .
H21A H -0.1001 0.4217 -0.1380 0.031 Uiso 1 1 calc R . .
H21B H -0.0697 0.4745 -0.0615 0.031 Uiso 1 1 calc R . .
H21C H -0.1021 0.3666 -0.0639 0.031 Uiso 1 1 calc R . .
C22 C 0.0152(2) 0.2692(3) -0.1487(2) 0.0210(8) Uani 1 1 d . . .
H22A H -0.0093 0.2145 -0.1293 0.031 Uiso 1 1 calc R . .
H22B H 0.0672 0.2500 -0.1577 0.031 Uiso 1 1 calc R . .
H22C H -0.0197 0.2905 -0.1944 0.031 Uiso 1 1 calc R . .
P1 P 0.14152(6) -0.02792(7) -0.00974(6) 0.0176(2) Uani 1 1 d . . .
P2 P 0.02929(6) 0.36770(7) -0.08275(5) 0.01527(19) 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 0.01899(8) 0.01554(8) 0.01589(8) -0.00214(5) 0.00399(6) 0.00138(5)
Au2 0.01504(8) 0.01687(8) 0.01198(8) 0.00056(5) -0.00044(5) 0.00077(5)
B1 0.016(2) 0.018(2) 0.013(2) 0.0021(16) 0.0019(16) 0.0009(16)
B2 0.023(2) 0.018(2) 0.013(2) 0.0037(16) 0.0042(17) 0.0016(17)
B3 0.017(2) 0.019(2) 0.017(2) 0.0034(17) 0.0023(17) 0.0054(17)
B4 0.013(2) 0.018(2) 0.014(2) 0.0023(16) 0.0011(16) 0.0009(16)
B5 0.015(2) 0.0153(19) 0.014(2) -0.0011(16) -0.0002(16) -0.0007(16)
B6 0.016(2) 0.018(2) 0.014(2) -0.0011(16) 0.0004(16) 0.0022(16)
B7 0.017(2) 0.020(2) 0.0119(19) 0.0000(16) 0.0036(16) 0.0027(16)
B8 0.019(2) 0.022(2) 0.011(2) 0.0028(17) 0.0006(16) 0.0044(17)
B9 0.015(2) 0.021(2) 0.016(2) 0.0000(17) 0.0009(17) 0.0001(16)
B10 0.021(2) 0.018(2) 0.013(2) -0.0018(16) 0.0018(17) 0.0020(17)
C1 0.0193(19) 0.0130(17) 0.0138(18) 0.0023(14) 0.0027(15) 0.0013(14)
C2 0.0161(18) 0.0134(17) 0.0139(18) -0.0001(14) 0.0025(14) 0.0017(14)
C10 0.032(2) 0.027(2) 0.018(2) -0.0012(17) 0.0050(18) 0.0020(18)
C11 0.024(2) 0.023(2) 0.039(3) -0.0044(19) 0.0087(19) -0.0037(17)
C12 0.020(2) 0.039(3) 0.030(2) -0.011(2) 0.0065(18) 0.0047(18)
C20 0.020(2) 0.027(2) 0.025(2) 0.0084(17) 0.0026(17) -0.0041(16)
C21 0.019(2) 0.0164(18) 0.026(2) -0.0023(16) 0.0028(16) -0.0009(15)
C22 0.020(2) 0.025(2) 0.0175(19) -0.0042(16) 0.0031(16) 0.0007(16)
P1 0.0192(5) 0.0163(5) 0.0179(5) -0.0024(4) 0.0054(4) 0.0001(4)
P2 0.0141(5) 0.0182(5) 0.0123(4) 0.0008(4) 0.0004(4) 0.0000(4)

_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.
The second parameter in WGHT is very high. A modification of the second
parameter
leads to no-alarms in the checkcik but the goodness of fit increase
considerably. A possible reason could be pseudosymmetry. The structure has
been solved in both C2/c and Cc groups with better results for the former.
;

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 C1 2.068(4) . ?
Au1 P1 2.2731(10) . ?
Au2 C2 2.049(4) . ?
Au2 P2 2.2623(12) . ?
B1 C1 1.720(6) . ?
B1 C2 1.721(6) . ?
B1 B2 1.777(6) . ?
B1 B6 1.780(6) . ?
B1 B7 1.785(6) . ?
B2 C1 1.712(6) . ?
B2 B3 1.768(6) . ?
B2 B7 1.779(6) . ?
B2 B8 1.781(6) . ?
B3 C1 1.715(6) . ?
B3 B4 1.770(6) . ?
B3 B8 1.777(6) . ?
B3 B9 1.786(6) . ?
B4 C1 1.716(6) . ?
B4 C2 1.717(6) . ?
B4 B9 1.780(6) . ?
B4 B5 1.784(6) . ?
B5 C2 1.711(5) . ?
B5 B6 1.769(6) . ?
B5 B9 1.774(6) . ?
B5 B10 1.776(6) . ?
B6 C2 1.715(6) . ?
B6 B7 1.781(6) . ?
B6 B10 1.782(6) . ?
B7 B8 1.772(6) . ?
B7 B10 1.793(6) . ?
B8 B10 1.778(6) . ?
B8 B9 1.788(6) . ?
B9 B10 1.790(6) . ?
C1 C2 1.693(5) . ?
C10 P1 1.816(4) . ?
C11 P1 1.816(4) . ?
C12 P1 1.812(4) . ?
C20 P2 1.809(4) . ?
C21 P2 1.805(4) . ?
C22 P2 1.794(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
C1 Au1 P1 175.87(11) . . ?
C2 Au2 P2 175.76(10) . . ?
C1 B1 C2 58.9(2) . . ?
C1 B1 B2 58.6(2) . . ?
C2 B1 B2 105.8(3) . . ?
C1 B1 B6 106.1(3) . . ?
C2 B1 B6 58.6(2) . . ?
B2 B1 B6 107.9(3) . . ?
C1 B1 B7 105.5(3) . . ?
C2 B1 B7 105.3(3) . . ?
B2 B1 B7 59.9(2) . . ?
B6 B1 B7 59.9(2) . . ?
C1 B2 B3 59.0(2) . . ?
C1 B2 B1 59.1(2) . . ?
B3 B2 B1 107.9(3) . . ?
C1 B2 B7 106.1(3) . . ?
B3 B2 B7 108.1(3) . . ?
B1 B2 B7 60.3(2) . . ?
C1 B2 B8 105.7(3) . . ?
B3 B2 B8 60.1(3) . . ?
B1 B2 B8 107.7(3) . . ?
B7 B2 B8 59.7(2) . . ?
C1 B3 B2 58.9(2) . . ?
C1 B3 B4 59.0(2) . . ?
B2 B3 B4 107.8(3) . . ?
C1 B3 B8 105.7(3) . . ?
B2 B3 B8 60.3(3) . . ?
B4 B3 B8 107.9(3) . . ?
C1 B3 B9 106.0(3) . . ?
B2 B3 B9 108.6(3) . . ?
B4 B3 B9 60.1(2) . . ?
B8 B3 B9 60.2(3) . . ?
C1 B4 C2 59.1(2) . . ?
C1 B4 B3 58.9(2) . . ?
C2 B4 B3 106.2(3) . . ?
C1 B4 B9 106.2(3) . . ?
C2 B4 B9 105.5(3) . . ?
B3 B4 B9 60.4(2) . . ?
C1 B4 B5 106.1(3) . . ?
C2 B4 B5 58.5(2) . . ?
B3 B4 B5 107.9(3) . . ?
B9 B4 B5 59.7(2) . . ?
C2 B5 B6 59.0(2) . . ?
C2 B5 B9 106.0(3) . . ?
B6 B5 B9 108.6(3) . . ?
C2 B5 B10 106.2(3) . . ?
B6 B5 B10 60.3(2) . . ?
B9 B5 B10 60.5(2) . . ?
C2 B5 B4 58.8(2) . . ?
B6 B5 B4 107.7(3) . . ?
B9 B5 B4 60.0(2) . . ?
B10 B5 B4 108.3(3) . . ?
C2 B6 B5 58.8(2) . . ?
C2 B6 B1 59.0(2) . . ?
B5 B6 B1 107.8(3) . . ?
C2 B6 B7 105.8(3) . . ?
B5 B6 B7 108.1(3) . . ?
B1 B6 B7 60.2(2) . . ?
C2 B6 B10 105.8(3) . . ?
B5 B6 B10 60.0(2) . . ?
B1 B6 B10 108.5(3) . . ?
B7 B6 B10 60.5(2) . . ?
B8 B7 B2 60.2(2) . . ?
B8 B7 B6 107.5(3) . . ?
B2 B7 B6 107.8(3) . . ?
B8 B7 B1 107.8(3) . . ?
B2 B7 B1 59.8(2) . . ?
B6 B7 B1 59.9(2) . . ?
B8 B7 B10 59.8(2) . . ?
B2 B7 B10 108.1(3) . . ?
B6 B7 B10 59.8(2) . . ?
B1 B7 B10 107.8(3) . . ?
B7 B8 B3 108.0(3) . . ?
B7 B8 B10 60.7(2) . . ?
B3 B8 B10 108.5(3) . . ?
B7 B8 B2 60.1(2) . . ?
B3 B8 B2 59.6(3) . . ?
B10 B8 B2 108.7(3) . . ?
B7 B8 B9 108.6(3) . . ?
B3 B8 B9 60.1(2) . . ?
B10 B8 B9 60.2(2) . . ?
B2 B8 B9 108.0(3) . . ?
B5 B9 B4 60.2(2) . . ?
B5 B9 B3 107.6(3) . . ?
B4 B9 B3 59.5(2) . . ?
B5 B9 B8 107.1(3) . . ?
B4 B9 B8 107.0(3) . . ?
B3 B9 B8 59.7(2) . . ?
B5 B9 B10 59.8(2) . . ?
B4 B9 B10 107.9(3) . . ?
B3 B9 B10 107.6(3) . . ?
B8 B9 B10 59.6(2) . . ?
B5 B10 B8 107.4(3) . . ?
B5 B10 B6 59.6(2) . . ?
B8 B10 B6 107.2(3) . . ?
B5 B10 B9 59.7(2) . . ?
B8 B10 B9 60.1(2) . . ?
B6 B10 B9 107.4(3) . . ?
B5 B10 B7 107.3(3) . . ?
B8 B10 B7 59.5(2) . . ?
B6 B10 B7 59.8(2) . . ?
B9 B10 B7 107.6(3) . . ?
C2 C1 B2 110.1(3) . . ?
C2 C1 B3 109.8(3) . . ?
B2 C1 B3 62.1(3) . . ?
C2 C1 B4 60.5(2) . . ?
B2 C1 B4 113.0(3) . . ?
B3 C1 B4 62.1(2) . . ?
C2 C1 B1 60.5(2) . . ?
B2 C1 B1 62.4(2) . . ?
B3 C1 B1 113.0(3) . . ?
B4 C1 B1 112.3(3) . . ?
C2 C1 Au1 115.7(2) . . ?
B2 C1 Au1 124.4(2) . . ?
B3 C1 Au1 123.8(3) . . ?
B4 C1 Au1 116.1(2) . . ?
B1 C1 Au1 117.2(2) . . ?
C1 C2 B5 110.5(3) . . ?
C1 C2 B6 110.3(3) . . ?
B5 C2 B6 62.2(2) . . ?
C1 C2 B4 60.4(2) . . ?
B5 C2 B4 62.7(2) . . ?
B6 C2 B4 113.4(3) . . ?
C1 C2 B1 60.5(2) . . ?
B5 C2 B1 113.3(3) . . ?
B6 C2 B1 62.4(2) . . ?
B4 C2 B1 112.2(3) . . ?
C1 C2 Au2 117.1(2) . . ?
B5 C2 Au2 120.9(2) . . ?
B6 C2 Au2 124.1(2) . . ?
B4 C2 Au2 114.8(2) . . ?
B1 C2 Au2 119.5(2) . . ?
C12 P1 C11 103.7(2) . . ?
C12 P1 C10 104.9(2) . . ?
C11 P1 C10 103.5(2) . . ?
C12 P1 Au1 110.25(15) . . ?
C11 P1 Au1 115.37(16) . . ?
C10 P1 Au1 117.72(15) . . ?
C22 P2 C21 104.16(19) . . ?
C22 P2 C20 105.5(2) . . ?
C21 P2 C20 104.5(2) . . ?
C22 P2 Au2 116.08(14) . . ?
C21 P2 Au2 111.76(15) . . ?
C20 P2 Au2 113.75(14) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.117