#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:39:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179340 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/37/4323787.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323787
loop_
_publ_author_name
'Olga Crespo'
'M. Concepción Gimeno'
'Peter G. Jones'
'Antonio Laguna'
_publ_section_title
;
 Gold(I) Complexes with the nido-Diphosphino Ligand
 [7,8-(Ph2P)2-7,8-C2B9H10]-. Preparation of the First Metallocarborane
 Complex of this Ligand. Crystal Structures of
 [Au{(PPh2)2C2B9H10}(PPh3)].CH2Cl2 and
 [Au2{(PPh2)2C2B9H10}2{(PPh2)2(CH2)3}].3Me2CO
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1361
_journal_page_last               1366
_journal_paper_doi               10.1021/ic951204x
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C45 H47 Au B9 Cl2 P3'
_chemical_formula_weight         1045.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.710(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.326(3)
_cell_length_b                   20.688(3)
_cell_length_c                   13.442(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     4660.2(13)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'Stoe STADI-4'
_diffrn_measurement_method       ω/θ-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9399
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.407
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.093
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment
;
 All H were clearly identified in difference syntheses. The
 B-H on the open carborane face were refined "freely" (but heavily restrained
 using SADI). Other H riding.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8179
_refine_ls_number_restraints     489
_refine_ls_restrained_S_all      1.145
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_obs          0.0364
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0303P)²+9.6252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0945
_refine_ls_wR_factor_obs         0.0745
_reflns_number_observed          6126
_reflns_number_total             8224
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic951204x_1.cif
_cod_data_source_block           soler
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (37 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (119
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+9.6252P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+9.6252P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323787
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'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Au Au 0.730560(11) 0.497474(9) 0.681453(14) 0.02318(7) Uani 1 d . .
P1 P 0.65959(7) 0.41852(6) 0.75314(10) 0.0206(3) Uani 1 d U .
P2 P 0.65521(7) 0.57459(6) 0.75081(10) 0.0204(3) Uani 1 d U .
P3 P 0.83230(7) 0.50147(6) 0.60196(10) 0.0243(3) Uani 1 d U .
C1 C 0.5655(3) 0.4565(2) 0.7586(4) 0.0193(10) Uani 1 d U .
C2 C 0.5625(3) 0.5339(2) 0.7566(4) 0.0203(10) Uani 1 d U .
B1 B 0.5001(3) 0.5636(3) 0.8161(5) 0.0239(12) Uiso 1 d DU .
H1 H 0.5080(21) 0.6102(16) 0.8527(24) 0.029 Uiso 1 d D .
B2 B 0.4513(4) 0.4948(3) 0.8607(5) 0.0275(12) Uiso 1 d D .
H2A H 0.4236(24) 0.4944(15) 0.9242(22) 0.033 Uiso 1 d D .
H2B H 0.5161(18) 0.4952(8) 0.8882(27) 0.033 Uiso 1 d D .
B3 B 0.5051(3) 0.4265(3) 0.8219(4) 0.0227(12) Uiso 1 d DU .
H3 H 0.5157(20) 0.3813(16) 0.8610(24) 0.027 Uiso 1 d D .
B4 B 0.5214(3) 0.4933(3) 0.6437(4) 0.0236(12) Uiso 1 d . .
H4 H 0.5459(3) 0.4931(3) 0.5743(4) 0.028 Uiso 1 calc R .
B5 B 0.4734(3) 0.5619(3) 0.6780(4) 0.0247(12) Uiso 1 d D .
H5 H 0.4638(3) 0.6066(3) 0.6293(4) 0.030 Uiso 1 calc R .
B6 B 0.4058(3) 0.5367(3) 0.7472(4) 0.0237(12) Uiso 1 d D .
H6 H 0.3510(3) 0.5659(3) 0.7451(4) 0.028 Uiso 1 calc R .
B7 B 0.4076(3) 0.4488(3) 0.7497(4) 0.0264(13) Uiso 1 d D .
H7 H 0.3541(3) 0.4183(3) 0.7489(4) 0.032 Uiso 1 calc R .
B8 B 0.4781(3) 0.4242(3) 0.6842(4) 0.0246(13) Uiso 1 d D .
H8 H 0.4714(3) 0.3779(3) 0.6396(4) 0.029 Uiso 1 calc R .
B9 B 0.4187(3) 0.4911(3) 0.6368(4) 0.0248(12) Uiso 1 d . .
H9 H 0.3722(3) 0.4890(3) 0.5618(4) 0.030 Uiso 1 calc R .
C11 C 0.6370(3) 0.3406(2) 0.6918(4) 0.0253(11) Uani 1 d DU .
C12 C 0.6475(4) 0.3320(3) 0.5938(5) 0.0439(14) Uani 1 d DU .
H12 H 0.6656(4) 0.3667(3) 0.5593(5) 0.053 Uiso 1 calc R .
C13 C 0.6314(4) 0.2719(3) 0.5467(6) 0.064(2) Uani 1 d DU .
H13 H 0.6378(4) 0.2659(3) 0.4791(6) 0.077 Uiso 1 calc R .
C14 C 0.6064(4) 0.2214(3) 0.5964(6) 0.056(2) Uani 1 d DU .
H14 H 0.5959(4) 0.1805(3) 0.5637(6) 0.067 Uiso 1 calc R .
C15 C 0.5965(3) 0.2301(3) 0.6936(6) 0.048(2) Uani 1 d DU .
H15 H 0.5794(3) 0.1950(3) 0.7283(6) 0.058 Uiso 1 calc R .
C16 C 0.6112(3) 0.2888(2) 0.7405(4) 0.0361(13) Uani 1 d DU .
H16 H 0.6036(3) 0.2944(2) 0.8075(4) 0.043 Uiso 1 calc R .
C21 C 0.7125(3) 0.3975(2) 0.8837(4) 0.0249(11) Uani 1 d DU .
C22 C 0.7774(3) 0.3563(3) 0.8979(5) 0.048(2) Uani 1 d DU .
H22 H 0.7925(3) 0.3393(3) 0.8399(5) 0.058 Uiso 1 calc R .
C23 C 0.8201(4) 0.3396(3) 0.9958(5) 0.059(2) Uani 1 d DU .
H23 H 0.8641(4) 0.3109(3) 1.0047(5) 0.071 Uiso 1 calc R .
C24 C 0.7997(4) 0.3640(3) 1.0801(5) 0.050(2) Uani 1 d DU .
H24 H 0.8289(4) 0.3516(3) 1.1471(5) 0.060 Uiso 1 calc R .
C25 C 0.7371(3) 0.4063(3) 1.0679(4) 0.0417(14) Uani 1 d DU .
H25 H 0.7236(3) 0.4241(3) 1.1265(4) 0.050 Uiso 1 calc R .
C26 C 0.6934(3) 0.4231(3) 0.9697(4) 0.0318(12) Uani 1 d DU .
H26 H 0.6500(3) 0.4524(3) 0.9613(4) 0.038 Uiso 1 calc R .
C31 C 0.7121(3) 0.5952(2) 0.8802(4) 0.0221(10) Uani 1 d DU .
C32 C 0.7896(3) 0.6169(3) 0.8889(4) 0.0390(14) Uani 1 d DU .
H32 H 0.8098(3) 0.6182(3) 0.8295(4) 0.047 Uiso 1 calc R .
C33 C 0.8372(3) 0.6365(3) 0.9818(5) 0.047(2) Uani 1 d DU .
H33 H 0.8897(3) 0.6516(3) 0.9860(5) 0.057 Uiso 1 calc R .
C34 C 0.8093(4) 0.6345(3) 1.0689(5) 0.0459(15) Uani 1 d DU .
H34 H 0.8420(4) 0.6487(3) 1.1331(5) 0.055 Uiso 1 calc R .
C35 C 0.7335(4) 0.6116(3) 1.0620(4) 0.0425(14) Uani 1 d DU .
H35 H 0.7145(4) 0.6088(3) 1.1222(4) 0.051 Uiso 1 calc R .
C36 C 0.6851(3) 0.5928(2) 0.9690(4) 0.0295(12) Uani 1 d DU .
H36 H 0.6325(3) 0.5781(2) 0.9653(4) 0.035 Uiso 1 calc R .
C41 C 0.6267(3) 0.6524(2) 0.6908(4) 0.0238(11) Uani 1 d DU .
C42 C 0.6089(3) 0.6567(2) 0.5836(4) 0.0298(12) Uani 1 d DU .
H42 H 0.6117(3) 0.6193(2) 0.5437(4) 0.036 Uiso 1 calc R .
C43 C 0.5874(3) 0.7149(3) 0.5362(5) 0.0385(13) Uani 1 d DU .
H43 H 0.5743(3) 0.7175(3) 0.4633(5) 0.046 Uiso 1 calc R .
C44 C 0.5846(3) 0.7698(2) 0.5931(5) 0.0397(14) Uani 1 d DU .
H44 H 0.5705(3) 0.8101(2) 0.5596(5) 0.048 Uiso 1 calc R .
C45 C 0.6021(4) 0.7661(2) 0.6991(5) 0.0426(15) Uani 1 d DU .
H45 H 0.6000(4) 0.8040(2) 0.7383(5) 0.051 Uiso 1 calc R .
C46 C 0.6228(3) 0.7078(2) 0.7482(4) 0.0318(12) Uani 1 d DU .
H46 H 0.6344(3) 0.7054(2) 0.8211(4) 0.038 Uiso 1 calc R .
C51 C 0.8307(3) 0.5700(2) 0.5169(4) 0.0304(12) Uani 1 d DU .
C52 C 0.8651(3) 0.5686(3) 0.4341(4) 0.0404(14) Uani 1 d DU .
H52 H 0.8912(3) 0.5305(3) 0.4204(4) 0.049 Uiso 1 calc R .
C53 C 0.8616(4) 0.6216(3) 0.3719(5) 0.056(2) Uani 1 d DU .
H53 H 0.8856(4) 0.6201(3) 0.3158(5) 0.067 Uiso 1 calc R .
C54 C 0.8233(4) 0.6772(3) 0.3904(5) 0.060(2) Uani 1 d DU .
H54 H 0.8214(4) 0.7139(3) 0.3474(5) 0.071 Uiso 1 calc R .
C55 C 0.7885(4) 0.6794(3) 0.4703(6) 0.055(2) Uani 1 d DU .
H55 H 0.7617(4) 0.7174(3) 0.4825(6) 0.066 Uiso 1 calc R .
C56 C 0.7920(3) 0.6262(3) 0.5336(5) 0.0437(15) Uani 1 d DU .
H56 H 0.7675(3) 0.6282(3) 0.5893(5) 0.052 Uiso 1 calc R .
C61 C 0.9268(3) 0.5059(2) 0.6977(4) 0.0304(11) Uani 1 d DU .
C62 C 0.9947(3) 0.5335(3) 0.6789(4) 0.0343(12) Uani 1 d DU .
H62 H 0.9918(3) 0.5533(3) 0.6143(4) 0.041 Uiso 1 calc R .
C63 C 1.0665(3) 0.5325(3) 0.7530(5) 0.0422(14) Uani 1 d DU .
H63 H 1.1125(3) 0.5518(3) 0.7393(5) 0.051 Uiso 1 calc R .
C64 C 1.0715(4) 0.5036(3) 0.8466(5) 0.050(2) Uani 1 d DU .
H64 H 1.1211(4) 0.5025(3) 0.8970(5) 0.060 Uiso 1 calc R .
C65 C 1.0048(4) 0.4763(3) 0.8676(5) 0.051(2) Uani 1 d DU .
H65 H 1.0082(4) 0.4568(3) 0.9326(5) 0.062 Uiso 1 calc R .
C66 C 0.9326(3) 0.4775(3) 0.7934(4) 0.0417(14) Uani 1 d DU .
H66 H 0.8867(3) 0.4588(3) 0.8080(4) 0.050 Uiso 1 calc R .
C71 C 0.8439(3) 0.4319(2) 0.5239(4) 0.0283(11) Uani 1 d DU .
C72 C 0.7820(3) 0.4162(3) 0.4391(4) 0.0405(14) Uani 1 d DU .
H72 H 0.7364(3) 0.4434(3) 0.4206(4) 0.049 Uiso 1 calc R .
C73 C 0.7860(3) 0.3620(3) 0.3816(4) 0.0412(14) Uani 1 d DU .
H73 H 0.7432(3) 0.3520(3) 0.3238(4) 0.049 Uiso 1 calc R .
C74 C 0.8515(3) 0.3220(3) 0.4072(5) 0.0432(14) Uani 1 d DU .
H74 H 0.8541(3) 0.2844(3) 0.3676(5) 0.052 Uiso 1 calc R .
C75 C 0.9133(4) 0.3371(3) 0.4905(5) 0.049(2) Uani 1 d DU .
H75 H 0.9589(4) 0.3099(3) 0.5083(5) 0.058 Uiso 1 calc R .
C76 C 0.9096(3) 0.3914(3) 0.5483(4) 0.0372(13) Uani 1 d DU .
H76 H 0.9527(3) 0.4011(3) 0.6058(4) 0.045 Uiso 1 calc R .
C99 C 1.0262(7) 0.2141(4) 0.8040(8) 0.114(3) Uani 1 d U .
H99A H 1.0776(7) 0.2109(4) 0.8569(8) 0.137 Uiso 1 calc R .
H99B H 0.9893(7) 0.1821(4) 0.8215(8) 0.137 Uiso 1 calc R .
Cl1 Cl 1.0418(2) 0.1943(2) 0.6899(3) 0.1328(11) Uani 1 d U .
Cl2 Cl 0.98677(14) 0.29154(11) 0.8103(2) 0.0897(7) Uani 1 d U .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P3 Au P1 138.67(4) . . y
P3 Au P2 136.05(4) . . y
P1 Au P2 84.91(4) . . y
C11 P1 C21 103.0(2) . . y
C11 P1 C1 108.1(2) . . y
C21 P1 C1 107.5(2) . . y
C11 P1 Au 120.0(2) . . y
C21 P1 Au 111.6(2) . . y
C1 P1 Au 106.11(15) . . y
C41 P2 C31 103.7(2) . . y
C41 P2 C2 106.5(2) . . y
C31 P2 C2 109.6(2) . . y
C41 P2 Au 122.2(2) . . y
C31 P2 Au 108.18(15) . . y
C2 P2 Au 106.3(2) . . y
C61 P3 C51 105.9(2) . . y
C61 P3 C71 103.7(2) . . y
C51 P3 C71 103.9(2) . . y
C61 P3 Au 109.6(2) . . y
C51 P3 Au 115.6(2) . . y
C71 P3 Au 116.9(2) . . y
C2 C1 B3 111.5(4) . . y
C2 C1 B4 62.4(3) . . y
B3 C1 B4 116.1(4) . . y
C2 C1 B8 110.9(4) . . y
B3 C1 B8 64.5(3) . . y
B4 C1 B8 61.6(3) . . y
C2 C1 P1 117.0(3) . . y
B3 C1 P1 123.7(3) . . y
B4 C1 P1 110.7(3) . . y
B8 C1 P1 118.1(3) . . y
C1 C2 B1 113.1(4) . . y
C1 C2 B4 62.1(3) . . y
B1 C2 B4 116.1(4) . . y
C1 C2 B5 111.4(4) . . y
B1 C2 B5 64.6(3) . . y
B4 C2 B5 61.4(3) . . y
C1 C2 P2 115.8(3) . . y
B1 C2 P2 123.3(3) . . y
B4 C2 P2 111.0(3) . . y
B5 C2 P2 118.4(3) . . y
C2 B1 B6 105.6(4) . . y
C2 B1 B5 60.8(3) . . y
B6 B1 B5 59.2(3) . . y
C2 B1 B2 106.8(4) . . y
B6 B1 B2 58.7(3) . . y
B5 B1 B2 107.8(4) . . y
B6 B2 B7 62.1(3) . . y
B6 B2 B1 58.3(3) . . y
B7 B2 B1 106.0(4) . . y
B6 B2 B3 106.2(4) . . y
B7 B2 B3 59.1(3) . . y
B1 B2 B3 101.2(4) . . y
C1 B3 B7 105.2(4) . . y
C1 B3 B8 60.3(3) . . y
B7 B3 B8 58.7(3) . . y
C1 B3 B2 107.1(4) . . y
B7 B3 B2 58.5(3) . . y
B8 B3 B2 107.2(4) . . y
C1 B4 C2 55.5(3) . . y
C1 B4 B9 104.4(4) . . y
C2 B4 B9 104.3(4) . . y
C1 B4 B8 59.4(3) . . y
C2 B4 B8 103.7(4) . . y
B9 B4 B8 59.4(3) . . y
C1 B4 B5 104.7(4) . . y
C2 B4 B5 59.6(3) . . y
B9 B4 B5 59.9(3) . . y
B8 B4 B5 107.8(4) . . y
C2 B5 B6 100.9(4) . . y
C2 B5 B9 103.8(4) . . y
B6 B5 B9 62.5(3) . . y
C2 B5 B4 59.0(3) . . y
B6 B5 B4 108.8(4) . . y
B9 B5 B4 59.9(3) . . y
C2 B5 B1 54.6(3) . . y
B6 B5 B1 59.2(3) . . y
B9 B5 B1 108.5(4) . . y
B4 B5 B1 105.7(4) . . y
B5 B6 B1 61.7(3) . . y
B5 B6 B2 113.3(4) . . y
B1 B6 B2 63.0(3) . . y
B5 B6 B7 107.3(4) . . y
B1 B6 B7 107.4(4) . . y
B2 B6 B7 59.3(3) . . y
B5 B6 B9 59.0(3) . . y
B1 B6 B9 107.8(4) . . y
B2 B6 B9 109.4(4) . . y
B7 B6 B9 59.4(3) . . y
B8 B7 B2 112.1(4) . . y
B8 B7 B3 60.9(3) . . y
B2 B7 B3 62.4(3) . . y
B8 B7 B9 58.7(3) . . y
B2 B7 B9 109.5(4) . . y
B3 B7 B9 107.1(4) . . y
B8 B7 B6 106.9(4) . . y
B2 B7 B6 58.6(3) . . y
B3 B7 B6 106.1(4) . . y
B9 B7 B6 60.3(3) . . y
C1 B8 B9 104.7(4) . . y
C1 B8 B7 102.6(4) . . y
B9 B8 B7 62.1(3) . . y
C1 B8 B4 59.0(3) . . y
B9 B8 B4 60.2(3) . . y
B7 B8 B4 109.0(4) . . y
C1 B8 B3 55.2(3) . . y
B9 B8 B3 109.4(4) . . y
B7 B8 B3 60.4(3) . . y
B4 B8 B3 106.1(4) . . y
B8 B9 B5 109.0(4) . . y
B8 B9 B4 60.5(3) . . y
B5 B9 B4 60.2(3) . . y
B8 B9 B7 59.2(3) . . y
B5 B9 B7 107.7(4) . . y
B4 B9 B7 106.9(4) . . y
B8 B9 B6 107.2(4) . . y
B5 B9 B6 58.6(3) . . y
B4 B9 B6 105.9(4) . . y
B7 B9 B6 60.2(3) . . y
C12 C11 C16 119.0(5) . . ?
C12 C11 P1 118.9(4) . . ?
C16 C11 P1 122.1(4) . . ?
C11 C12 C13 119.2(6) . . ?
C14 C13 C12 120.8(6) . . ?
C13 C14 C15 119.8(6) . . ?
C16 C15 C14 120.3(6) . . ?
C15 C16 C11 121.0(6) . . ?
C22 C21 C26 118.5(5) . . ?
C22 C21 P1 118.3(4) . . ?
C26 C21 P1 123.1(4) . . ?
C23 C22 C21 120.3(6) . . ?
C24 C23 C22 120.7(6) . . ?
C23 C24 C25 120.1(6) . . ?
C24 C25 C26 119.7(6) . . ?
C21 C26 C25 120.7(5) . . ?
C36 C31 C32 117.9(5) . . ?
C36 C31 P2 126.5(4) . . ?
C32 C31 P2 115.6(4) . . ?
C33 C32 C31 121.1(5) . . ?
C32 C33 C34 120.4(5) . . ?
C33 C34 C35 119.2(6) . . ?
C36 C35 C34 120.7(5) . . ?
C35 C36 C31 120.7(5) . . ?
C46 C41 C42 119.2(5) . . ?
C46 C41 P2 122.1(4) . . ?
C42 C41 P2 118.7(3) . . ?
C43 C42 C41 119.9(5) . . ?
C42 C43 C44 120.7(5) . . ?
C43 C44 C45 119.9(5) . . ?
C46 C45 C44 120.3(5) . . ?
C45 C46 C41 119.9(5) . . ?
C52 C51 C56 118.1(5) . . ?
C52 C51 P3 123.1(4) . . ?
C56 C51 P3 118.8(4) . . ?
C53 C52 C51 120.6(6) . . ?
C52 C53 C54 120.4(6) . . ?
C55 C54 C53 119.9(6) . . ?
C54 C55 C56 120.1(6) . . ?
C55 C56 C51 120.8(6) . . ?
C62 C61 C66 118.4(5) . . ?
C62 C61 P3 123.1(4) . . ?
C66 C61 P3 118.5(4) . . ?
C63 C62 C61 120.8(5) . . ?
C64 C63 C62 120.1(6) . . ?
C63 C64 C65 120.3(6) . . ?
C64 C65 C66 119.7(6) . . ?
C65 C66 C61 120.8(5) . . ?
C76 C71 C72 118.0(5) . . ?
C76 C71 P3 123.1(4) . . ?
C72 C71 P3 118.8(4) . . ?
C73 C72 C71 120.9(5) . . ?
C72 C73 C74 120.4(5) . . ?
C75 C74 C73 119.3(5) . . ?
C74 C75 C76 120.5(5) . . ?
C75 C76 C71 120.9(5) . . ?
Cl1 C99 Cl2 115.1(6) . . ?
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 P3 2.2831(13) . y
Au P1 2.3896(13) . y
Au P2 2.3952(12) . y
P1 C11 1.808(5) . y
P1 C21 1.814(5) . y
P1 C1 1.827(5) . y
P2 C41 1.812(5) . y
P2 C31 1.819(5) . y
P2 C2 1.832(5) . y
P3 C61 1.809(5) . y
P3 C51 1.818(5) . y
P3 C71 1.822(5) . y
C1 C2 1.603(6) . y
C1 B3 1.630(7) . y
C1 B4 1.718(7) . y
C1 B8 1.724(7) . y
C2 B1 1.620(7) . y
C2 B4 1.723(7) . y
C2 B5 1.734(7) . y
B1 B6 1.750(8) . y
B1 B5 1.795(8) . y
B1 B2 1.832(8) . y
B2 B6 1.757(8) . y
B2 B7 1.770(8) . y
B2 B3 1.841(8) . y
B3 B7 1.783(8) . y
B3 B8 1.791(8) . y
B4 B9 1.758(8) . y
B4 B8 1.764(8) . y
B4 B5 1.764(8) . y
B5 B6 1.750(8) . y
B5 B9 1.758(8) . y
B6 B7 1.819(8) . y
B6 B9 1.820(8) . y
B7 B8 1.753(8) . y
B7 B9 1.804(8) . y
B8 B9 1.745(8) . y
C11 C12 1.386(7) . ?
C11 C16 1.387(7) . ?
C12 C13 1.390(8) . ?
C13 C14 1.369(9) . ?
C14 C15 1.372(9) . ?
C15 C16 1.363(7) . ?
C21 C22 1.385(7) . ?
C21 C26 1.385(7) . ?
C22 C23 1.380(8) . ?
C23 C24 1.365(8) . ?
C24 C25 1.372(8) . ?
C25 C26 1.389(7) . ?
C31 C36 1.388(7) . ?
C31 C32 1.392(7) . ?
C32 C33 1.371(7) . ?
C33 C34 1.376(8) . ?
C34 C35 1.377(8) . ?
C35 C36 1.373(7) . ?
C41 C46 1.393(6) . ?
C41 C42 1.398(7) . ?
C42 C43 1.369(7) . ?
C43 C44 1.376(7) . ?
C44 C45 1.381(8) . ?
C45 C46 1.378(7) . ?
C51 C52 1.389(7) . ?
C51 C56 1.389(7) . ?
C52 C53 1.371(8) . ?
C53 C54 1.382(9) . ?
C54 C55 1.360(9) . ?
C55 C56 1.383(8) . ?
C61 C62 1.389(7) . ?
C61 C66 1.394(7) . ?
C62 C63 1.383(7) . ?
C63 C64 1.376(8) . ?
C64 C65 1.378(8) . ?
C65 C66 1.387(8) . ?
C71 C76 1.384(7) . ?
C71 C72 1.391(7) . ?
C72 C73 1.374(7) . ?
C73 C74 1.377(7) . ?
C74 C75 1.374(8) . ?
C75 C76 1.376(7) . ?
C99 Cl1 1.674(10) . ?
C99 Cl2 1.752(9) . ?
