#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007019.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007019
loop_
_publ_author_name
'Crespo, O.'
'Gimeno, M. C.'
'Laguna, A.'
'Villacampa, M. D.'
_publ_section_title
;
 \m-[7,8-Bis(diphenylphosphino)-7,8-dicarba-<i>nido</i>-undecaborato-1\k<i>P</i>,2\k<i>P</i>'](pentafluorophenyl-1\k<i>C</i>)(triphenylphosphine-2\k<i>P</i>)digold(I)
 Dichloromethane Solvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              203
_journal_page_last               205
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
'[Au2 (C26 H30 B9 P2) (C6 F5) (C18 H15 P)] , C H2 Cl2'
_chemical_formula_moiety         '(C50 H45 Au2 B9 F5 P3) (CH~2~Cl~2~)'
_chemical_formula_sum            'C51 H47 Au2 B9 Cl2 F5 P3'
_chemical_formula_weight         1409.92
_chemical_name_systematic
;
\m-{7,8-Bis(diphenylphosphino)-7,8-dicarba-nido-undecaborato-P,P'}-
pentafluorophenyltriphenylphosphinedigold(I) dichloromethane solvate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.360(2)
_cell_length_b                   17.042(3)
_cell_length_c                   25.080(5)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    173
_cell_measurement_theta_max      19
_cell_measurement_theta_min      15
_cell_volume                     5275.9(16)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'XP (Siemens, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens Stoe AED-2'
_diffrn_measurement_method       \w/\q
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8846
_diffrn_reflns_theta_max         24.04
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.801
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   '\y scans (XEMP; Siemens, 1990a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.570
_refine_diff_density_min         -1.828
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_hydrogen_treatment
'H9, H10, H10b, H11 with distance restraints, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         8285
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_obs          0.0430
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0667P)^2^+7.0867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1081
_refine_ls_wR_factor_obs         0.0987
_reflns_number_observed          6670
_reflns_number_total             8287
_reflns_observed_criterion       I>2sigma(I)
_[local]_cod_data_source_file    jz1248.cif
_[local]_cod_data_source_block   lola6
_[local]_cod_cif_authors_sg_H-M  P2~1~/c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2007019
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Au1 0.0149(2) 0.0146(2) 0.0238(2) -0.00233(13) -0.00100(11) -0.00018(12)
Au2 0.0152(2) 0.0214(2) 0.0266(2) -0.00201(13) -0.00166(12) -0.00095(13)
P1 0.0131(10) 0.0141(10) 0.0253(10) 0.0001(8) -0.0004(8) -0.0018(8)
P2 0.0146(10) 0.0150(11) 0.0238(10) -0.0004(9) 0.0014(8) -0.0022(8)
P3 0.0163(10) 0.0224(12) 0.0300(11) -0.0009(9) -0.0022(8) 0.0007(9)
B1 0.026(5) 0.012(5) 0.044(6) 0.005(4) -0.005(4) 0.007(4)
B2 0.013(4) 0.012(5) 0.033(5) 0.006(4) 0.003(4) 0.000(4)
B3 0.025(5) 0.018(5) 0.025(5) 0.001(4) -0.006(4) 0.008(4)
B4 0.034(6) 0.016(5) 0.041(6) -0.001(5) 0.002(4) 0.004(4)
B5 0.036(6) 0.012(5) 0.043(6) 0.001(5) 0.000(5) -0.003(4)
B6 0.029(5) 0.005(4) 0.034(5) 0.003(4) -0.003(4) 0.001(4)
B9 0.013(5) 0.019(5) 0.039(5) -0.003(4) 0.007(4) -0.004(4)
B10 0.018(5) 0.019(5) 0.044(6) -0.009(4) 0.003(4) 0.002(4)
B11 0.031(6) 0.018(5) 0.030(5) 0.000(4) -0.005(4) -0.002(4)
C7 0.011(4) 0.016(4) 0.027(4) 0.003(3) -0.001(3) 0.001(3)
C8 0.017(4) 0.007(4) 0.024(4) 0.007(3) -0.002(3) 0.001(3)
C11 0.020(4) 0.016(4) 0.035(5) 0.002(4) 0.001(3) -0.002(4)
C12 0.032(5) 0.023(5) 0.036(5) 0.003(4) 0.005(4) 0.000(4)
C13 0.050(6) 0.040(6) 0.030(5) 0.001(5) 0.002(4) -0.006(4)
C14 0.054(7) 0.042(7) 0.059(7) -0.001(6) 0.020(5) -0.021(5)
C15 0.021(5) 0.055(7) 0.062(6) 0.005(5) 0.011(4) -0.018(5)
C16 0.031(5) 0.038(6) 0.048(6) 0.002(5) 0.001(4) -0.018(5)
C21 0.012(4) 0.014(4) 0.022(4) -0.001(3) -0.004(3) -0.006(3)
C22 0.027(5) 0.019(5) 0.033(4) 0.001(4) -0.007(4) -0.001(4)
C23 0.013(4) 0.028(5) 0.055(6) -0.005(4) 0.000(4) -0.005(4)
C24 0.034(5) 0.034(6) 0.033(5) 0.010(4) -0.005(4) -0.003(4)
C25 0.029(5) 0.017(5) 0.040(5) 0.002(4) -0.009(4) 0.005(4)
C26 0.020(4) 0.021(5) 0.030(4) 0.003(4) -0.006(3) 0.001(4)
C31 0.024(4) 0.023(5) 0.030(4) -0.008(4) 0.007(3) -0.003(4)
C32 0.041(6) 0.025(5) 0.032(5) -0.004(4) 0.005(4) -0.004(4)
C33 0.068(8) 0.045(7) 0.033(5) -0.010(6) 0.007(5) -0.001(5)
C34 0.070(8) 0.044(7) 0.032(5) -0.004(6) 0.019(5) -0.004(5)
C35 0.048(6) 0.039(6) 0.044(6) -0.002(5) 0.026(5) -0.006(5)
C36 0.035(5) 0.023(5) 0.028(4) 0.000(4) 0.008(4) -0.003(4)
C41 0.012(4) 0.015(4) 0.025(4) 0.007(3) 0.002(3) 0.003(3)
C42 0.028(5) 0.021(5) 0.025(4) 0.004(4) 0.005(3) -0.001(3)
C43 0.015(4) 0.040(6) 0.033(5) 0.007(4) -0.004(3) -0.003(4)
C44 0.025(5) 0.034(6) 0.043(5) 0.015(4) 0.010(4) 0.010(4)
C45 0.036(5) 0.019(5) 0.041(5) 0.003(4) 0.014(4) 0.004(4)
C46 0.018(4) 0.023(5) 0.036(5) -0.002(4) 0.004(3) 0.003(4)
C51 0.012(4) 0.016(4) 0.031(4) -0.003(3) -0.002(3) 0.005(3)
C52 0.027(5) 0.032(5) 0.039(5) 0.007(4) -0.003(4) 0.003(4)
C53 0.036(6) 0.041(6) 0.047(6) 0.010(5) 0.002(4) -0.010(5)
C54 0.036(6) 0.032(6) 0.054(6) 0.014(5) 0.009(5) -0.006(5)
C55 0.018(5) 0.046(6) 0.063(7) 0.014(5) -0.009(4) -0.001(5)
C56 0.026(5) 0.034(6) 0.047(5) 0.004(4) -0.006(4) -0.002(4)
C61 0.023(5) 0.031(5) 0.033(5) 0.002(4) 0.000(4) 0.005(4)
C62 0.050(7) 0.047(7) 0.051(6) -0.022(6) -0.005(5) 0.019(5)
C63 0.057(7) 0.073(9) 0.053(7) -0.023(7) -0.001(6) 0.020(6)
C64 0.065(8) 0.072(9) 0.029(5) 0.008(7) 0.001(5) 0.015(5)
C65 0.071(8) 0.049(7) 0.049(7) 0.020(7) -0.022(6) -0.009(6)
C66 0.051(6) 0.039(6) 0.037(5) -0.002(5) -0.015(5) 0.003(5)
C71 0.026(5) 0.017(4) 0.029(4) -0.005(4) -0.003(3) 0.002(3)
C72 0.034(5) 0.033(6) 0.041(5) -0.002(5) 0.012(4) -0.005(4)
C73 0.039(6) 0.024(5) 0.058(6) -0.012(5) 0.006(5) -0.007(5)
C74 0.045(6) 0.032(6) 0.048(6) -0.016(5) -0.006(5) -0.004(5)
C75 0.062(7) 0.025(5) 0.037(5) 0.007(5) -0.017(5) -0.010(4)
C76 0.024(5) 0.032(5) 0.036(5) 0.004(4) -0.008(4) -0.001(4)
C81 0.018(4) 0.017(4) 0.025(4) -0.003(4) -0.006(3) 0.003(3)
C82 0.019(4) 0.025(5) 0.023(4) 0.006(4) 0.002(3) 0.006(3)
C83 0.032(5) 0.008(4) 0.027(4) -0.007(4) -0.006(3) 0.000(3)
C84 0.025(5) 0.019(5) 0.036(5) -0.007(4) -0.004(4) 0.007(4)
C85 0.011(4) 0.031(5) 0.029(4) 0.001(4) 0.004(3) 0.008(4)
C86 0.015(4) 0.018(4) 0.032(4) 0.003(4) -0.005(3) 0.001(4)
F1 0.035(3) 0.026(3) 0.036(3) -0.002(2) 0.006(2) -0.006(2)
F2 0.023(3) 0.032(3) 0.054(3) 0.002(2) 0.010(2) 0.001(2)
F3 0.023(3) 0.025(3) 0.067(3) -0.014(2) 0.000(2) 0.006(3)
F4 0.037(3) 0.019(3) 0.046(3) -0.006(2) -0.004(2) -0.007(2)
F5 0.024(3) 0.025(3) 0.046(3) 0.000(2) 0.012(2) -0.009(2)
C91 0.114(13) 0.085(12) 0.086(10) -0.022(10) -0.016(9) 0.023(9)
Cl1 0.124(3) 0.062(2) 0.074(2) 0.001(2) 0.002(2) 0.009(2)
Cl2 0.142(4) 0.077(3) 0.076(2) 0.008(3) -0.021(2) 0.004(2)
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Au1 0.13638(2) 0.20264(2) 0.460514(11) 0.01783(10) Uani d . 1 Au
Au2 0.09580(2) 0.21638(2) 0.342393(12) 0.02114(10) Uani d . 1 Au
P1 0.2568(2) 0.30169(12) 0.48278(8) 0.0176(4) Uani d . 1 P
P2 0.2803(2) 0.24395(12) 0.34869(8) 0.0178(4) Uani d . 1 P
P3 -0.0871(2) 0.21332(13) 0.31801(8) 0.0230(5) Uani d . 1 P
B1 0.2066(8) 0.4906(6) 0.3656(4) 0.028(2) Uani d . 1 B
H1 0.1397(8) 0.5292(6) 0.3516(4) 0.033 Uiso calc R 1 H
B2 0.1838(7) 0.3941(5) 0.3857(3) 0.019(2) Uani d . 1 B
H2 0.1027(7) 0.3674(5) 0.3857(3) 0.023 Uiso calc R 1 H
B3 0.2501(8) 0.4132(6) 0.3266(4) 0.023(2) Uani d . 1 B
H3 0.2102(8) 0.4000(6) 0.2874(4) 0.028 Uiso calc R 1 H
B4 0.3362(8) 0.4941(6) 0.3369(4) 0.030(2) Uani d . 1 B
H4 0.3530(8) 0.5341(6) 0.3039(4) 0.036 Uiso calc R 1 H
B5 0.3213(8) 0.5252(6) 0.4047(4) 0.030(2) Uani d . 1 B
H5 0.3287(8) 0.5868(6) 0.4174(4) 0.037 Uiso calc R 1 H
B6 0.2269(8) 0.4659(5) 0.4327(4) 0.023(2) Uani d . 1 B
H6 0.1727(8) 0.4879(5) 0.4628(4) 0.027 Uiso calc R 1 H
B9 0.3920(7) 0.3985(6) 0.3413(4) 0.024(2) Uani d D 1 B
H9 0.442(6) 0.378(5) 0.315(3) 0.03(2) Uiso d D 1 H
B10 0.4392(8) 0.4752(6) 0.3871(4) 0.027(2) Uani d D 1 B
H10 0.509(5) 0.505(4) 0.386(3) 0.02(2) Uiso d D 1 H
H10B 0.451(7) 0.425(4) 0.407(3) 0.03(2) Uiso d D 1 H
B11 0.3688(8) 0.4479(6) 0.4466(4) 0.026(2) Uani d D 1 B
H11 0.383(7) 0.457(6) 0.486(2) 0.05(3) Uiso d D 1 H
C7 0.2905(6) 0.3737(5) 0.4318(3) 0.018(2) Uani d . 1 C
C8 0.3048(6) 0.3455(4) 0.3712(3) 0.016(2) Uani d . 1 C
C11 0.1966(6) 0.3578(5) 0.5345(3) 0.024(2) Uani d D 1 C
C12 0.2595(7) 0.3973(5) 0.5743(3) 0.030(2) Uani d D 1 C
H12 0.3347(7) 0.3960(5) 0.5740(3) 0.036 Uiso calc R 1 H
C13 0.2099(8) 0.4380(6) 0.6135(3) 0.040(2) Uani d D 1 C
H13 0.2520(8) 0.4634(6) 0.6400(3) 0.048 Uiso calc R 1 H
C14 0.0993(8) 0.4416(6) 0.6140(4) 0.051(3) Uani d D 1 C
H14 0.0666(8) 0.4700(6) 0.6404(4) 0.062 Uiso calc R 1 H
C15 0.0373(7) 0.4037(6) 0.5756(4) 0.046(3) Uani d D 1 C
H15 -0.0378(7) 0.4062(6) 0.5762(4) 0.055 Uiso calc R 1 H
C16 0.0847(7) 0.3616(6) 0.5358(4) 0.039(2) Uani d D 1 C
H16 0.0415(7) 0.3358(6) 0.5099(4) 0.047 Uiso calc R 1 H
C21 0.3806(6) 0.2626(4) 0.5161(3) 0.016(2) Uani d D 1 C
C22 0.4814(6) 0.2976(5) 0.5181(3) 0.027(2) Uani d D 1 C
H22 0.4914(6) 0.3451(5) 0.5008(3) 0.032 Uiso calc R 1 H
C23 0.5686(6) 0.2617(5) 0.5463(3) 0.032(2) Uani d D 1 C
H23 0.6370(6) 0.2845(5) 0.5468(3) 0.038 Uiso calc R 1 H
C24 0.5529(7) 0.1933(5) 0.5730(3) 0.034(2) Uani d D 1 C
H24 0.6112(7) 0.1704(5) 0.5920(3) 0.041 Uiso calc R 1 H
C25 0.4524(7) 0.1569(5) 0.5725(3) 0.029(2) Uani d D 1 C
H25 0.4427(7) 0.1101(5) 0.5907(3) 0.035 Uiso calc R 1 H
C26 0.3662(6) 0.1930(5) 0.5437(3) 0.024(2) Uani d D 1 C
H26 0.2979(6) 0.1701(5) 0.5431(3) 0.028 Uiso calc R 1 H
C31 0.3313(6) 0.2358(5) 0.2819(3) 0.025(2) Uani d D 1 C
C32 0.2614(7) 0.2434(5) 0.2377(3) 0.032(2) Uani d D 1 C
H32 0.1890(7) 0.2553(5) 0.2422(3) 0.039 Uiso calc R 1 H
C33 0.2969(9) 0.2336(6) 0.1866(4) 0.048(3) Uani d D 1 C
H33 0.2488(9) 0.2408(6) 0.1573(4) 0.058 Uiso calc R 1 H
C34 0.4028(8) 0.2132(6) 0.1788(4) 0.048(3) Uani d D 1 C
H34 0.4257(8) 0.2052(6) 0.1445(4) 0.058 Uiso calc R 1 H
C35 0.4743(8) 0.2046(6) 0.2224(4) 0.043(3) Uani d D 1 C
H35 0.5462(8) 0.1914(6) 0.2177(4) 0.052 Uiso calc R 1 H
C36 0.4385(7) 0.2158(5) 0.2740(3) 0.028(2) Uani d D 1 C
H36 0.4869(7) 0.2098(5) 0.3033(3) 0.034 Uiso calc R 1 H
C41 0.3699(6) 0.1800(4) 0.3878(3) 0.017(2) Uani d D 1 C
C42 0.4730(6) 0.2049(5) 0.4067(3) 0.025(2) Uani d D 1 C
H42 0.4948(6) 0.2564(5) 0.4013(3) 0.030 Uiso calc R 1 H
C43 0.5426(6) 0.1523(5) 0.4334(3) 0.029(2) Uani d D 1 C
H43 0.6115(6) 0.1684(5) 0.4453(3) 0.035 Uiso calc R 1 H
C44 0.5098(7) 0.0760(5) 0.4423(3) 0.034(2) Uani d D 1 C
H44 0.5561(7) 0.0412(5) 0.4606(3) 0.041 Uiso calc R 1 H
C45 0.4080(7) 0.0514(5) 0.4238(3) 0.032(2) Uani d D 1 C
H45 0.3865(7) -0.0002(5) 0.4292(3) 0.038 Uiso calc R 1 H
C46 0.3381(6) 0.1036(5) 0.3973(3) 0.026(2) Uani d D 1 C
H46 0.2691(6) 0.0871(5) 0.3857(3) 0.031 Uiso calc R 1 H
C51 -0.1640(6) 0.2805(5) 0.3558(3) 0.020(2) Uani d D 1 C
C52 -0.1322(7) 0.2986(5) 0.4075(3) 0.033(2) Uani d D 1 C
H52 -0.0673(7) 0.2783(5) 0.4220(3) 0.039 Uiso calc R 1 H
C53 -0.1941(7) 0.3462(6) 0.4389(4) 0.041(2) Uani d D 1 C
H53 -0.1719(7) 0.3566(6) 0.4742(4) 0.050 Uiso calc R 1 H
C54 -0.2883(7) 0.3777(6) 0.4174(4) 0.041(2) Uani d D 1 C
H54 -0.3304(7) 0.4094(6) 0.4383(4) 0.049 Uiso calc R 1 H
C55 -0.3208(7) 0.3630(6) 0.3656(4) 0.043(3) Uani d D 1 C
H55 -0.3842(7) 0.3855(6) 0.3510(4) 0.051 Uiso calc R 1 H
C56 -0.2591(7) 0.3146(6) 0.3346(4) 0.036(2) Uani d D 1 C
H56 -0.2816(7) 0.3049(6) 0.2993(4) 0.043 Uiso calc R 1 H
C61 -0.1103(7) 0.2441(5) 0.2486(3) 0.029(2) Uani d D 1 C
C62 -0.0720(8) 0.3173(6) 0.2341(4) 0.049(3) Uani d D 1 C
H62 -0.0343(8) 0.3487(6) 0.2591(4) 0.059 Uiso calc R 1 H
C63 -0.0905(9) 0.3429(8) 0.1825(4) 0.062(3) Uani d D 1 C
H63 -0.0660(9) 0.3922(8) 0.1728(4) 0.074 Uiso calc R 1 H
C64 -0.1445(9) 0.2968(7) 0.1450(4) 0.056(3) Uani d D 1 C
H64 -0.1550(9) 0.3144(7) 0.1101(4) 0.067 Uiso calc R 1 H
C65 -0.1829(10) 0.2247(7) 0.1592(4) 0.057(3) Uani d D 1 C
H65 -0.2199(10) 0.1937(7) 0.1338(4) 0.069 Uiso calc R 1 H
C66 -0.1670(8) 0.1978(6) 0.2110(3) 0.043(3) Uani d D 1 C
H66 -0.1939(8) 0.1491(6) 0.2206(3) 0.051 Uiso calc R 1 H
C71 -0.1528(6) 0.1187(5) 0.3212(3) 0.024(2) Uani d D 1 C
C72 -0.2584(7) 0.1116(5) 0.3369(3) 0.036(2) Uani d D 1 C
H72 -0.2951(7) 0.1554(5) 0.3487(3) 0.043 Uiso calc R 1 H
C73 -0.3098(8) 0.0381(5) 0.3349(4) 0.040(2) Uani d D 1 C
H73 -0.3806(8) 0.0330(5) 0.3452(4) 0.048 Uiso calc R 1 H
C74 -0.2548(7) -0.0261(6) 0.3175(4) 0.042(2) Uani d D 1 C
H74 -0.2888(7) -0.0748(6) 0.3162(4) 0.051 Uiso calc R 1 H
C75 -0.1497(8) -0.0195(5) 0.3020(4) 0.042(3) Uani d D 1 C
H75 -0.1132(8) -0.0634(5) 0.2901(4) 0.050 Uiso calc R 1 H
C76 -0.0988(7) 0.0529(5) 0.3043(3) 0.031(2) Uani d D 1 C
H76 -0.0276(7) 0.0574(5) 0.2944(3) 0.037 Uiso calc R 1 H
C81 0.0136(6) 0.1201(4) 0.4574(3) 0.020(2) Uani d D 1 C
C82 0.0123(6) 0.0483(5) 0.4327(3) 0.022(2) Uani d D 1 C
C83 -0.0709(6) -0.0051(4) 0.4350(3) 0.022(2) Uani d D 1 C
C84 -0.1610(6) 0.0152(4) 0.4620(3) 0.027(2) Uani d D 1 C
C85 -0.1627(6) 0.0849(5) 0.4882(3) 0.023(2) Uani d D 1 C
C86 -0.0775(6) 0.1357(5) 0.4856(3) 0.022(2) Uani d D 1 C
F1 -0.0849(4) 0.2044(3) 0.5131(2) 0.0321(12) Uani d D 1 F
F2 -0.2498(4) 0.1037(3) 0.5169(2) 0.0361(12) Uani d D 1 F
F3 -0.2438(4) -0.0357(3) 0.4652(2) 0.0381(13) Uani d D 1 F
F4 -0.0660(4) -0.0756(3) 0.4117(2) 0.0343(12) Uani d D 1 F
F5 0.0985(4) 0.0256(3) 0.4041(2) 0.0314(12) Uani d D 1 F
C91 0.3884(13) -0.0002(9) 0.2639(6) 0.096(5) Uani d . 1 C
H91A 0.4131(13) -0.0014(9) 0.2278(6) 0.115 Uiso calc R 1 H
H91B 0.4265(13) 0.0419(9) 0.2828(6) 0.115 Uiso calc R 1 H
Cl1 0.4214(4) -0.0879(2) 0.29474(14) 0.0869(11) Uani d . 1 Cl
Cl2 0.2480(4) 0.0200(2) 0.26123(15) 0.0994(14) Uani d . 1 Cl
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'
F F 0.0171 0.0103 '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_publ_flag
C81 Au1 P1 166.6(2) y
C81 Au1 Au2 86.0(2) ?
P1 Au1 Au2 104.88(5) ?
P3 Au2 P2 164.69(7) y
P3 Au2 Au1 111.89(6) ?
P2 Au2 Au1 80.46(6) ?
C11 P1 C21 103.3(3) y
C11 P1 C7 105.3(4) y
C21 P1 C7 110.3(3) y
C11 P1 Au1 106.2(3) y
C21 P1 Au1 111.0(2) y
C7 P1 Au1 119.3(2) y
C41 P2 C31 102.8(4) y
C41 P2 C8 108.3(3) y
C31 P2 C8 107.1(4) y
C41 P2 Au2 119.1(2) y
C31 P2 Au2 107.8(3) y
C8 P2 Au2 110.9(2) y
C51 P3 C71 107.1(4) ?
C51 P3 C61 105.0(4) ?
C71 P3 C61 104.5(4) ?
C51 P3 Au2 112.6(2) ?
C71 P3 Au2 116.3(3) ?
C61 P3 Au2 110.5(3) ?
B6 B1 B3 109.0(6) ?
B6 B1 B2 60.7(5) ?
B3 B1 B2 60.5(5) ?
B6 B1 B5 58.5(5) ?
B3 B1 B5 107.4(7) ?
B2 B1 B5 106.8(6) ?
B6 B1 B4 108.0(7) ?
B3 B1 B4 59.5(5) ?
B2 B1 B4 107.9(7) ?
B5 B1 B4 60.5(6) ?
C7 B2 B1 104.5(6) ?
C7 B2 B3 103.1(6) ?
B1 B2 B3 59.6(5) ?
C7 B2 B6 60.1(5) ?
B1 B2 B6 59.5(5) ?
B3 B2 B6 107.3(7) ?
C7 B2 C8 54.7(4) ?
B1 B2 C8 103.4(6) ?
B3 B2 C8 58.5(5) ?
B6 B2 C8 103.5(6) ?
C8 B3 B1 105.4(6) ?
C8 B3 B4 102.4(6) ?
B1 B3 B4 61.6(6) ?
C8 B3 B2 60.9(5) ?
B1 B3 B2 59.9(5) ?
B4 B3 B2 109.1(7) ?
C8 B3 B9 54.8(5) ?
B1 B3 B9 108.5(7) ?
B4 B3 B9 59.9(5) ?
B2 B3 B9 107.1(6) ?
B3 B4 B9 61.1(5) ?
B3 B4 B10 111.7(7) ?
B9 B4 B10 61.7(6) ?
B3 B4 B1 58.9(5) ?
B9 B4 B1 107.3(7) ?
B10 B4 B1 109.4(7) ?
B3 B4 B5 106.3(7) ?
B9 B4 B5 105.7(7) ?
B10 B4 B5 59.1(6) ?
B1 B4 B5 59.6(6) ?
B6 B5 B10 113.8(7) ?
B6 B5 B11 62.0(6) ?
B10 B5 B11 62.2(6) ?
B6 B5 B1 59.6(5) ?
B10 B5 B1 110.3(7) ?
B11 B5 B1 108.1(7) ?
B6 B5 B4 108.5(7) ?
B10 B5 B4 59.8(6) ?
B11 B5 B4 107.2(7) ?
B1 B5 B4 60.0(6) ?
B5 B6 B1 61.9(6) ?
B5 B6 C7 101.9(6) ?
B1 B6 C7 104.2(6) ?
B5 B6 B2 108.8(7) ?
B1 B6 B2 59.8(5) ?
C7 B6 B2 59.4(5) ?
B5 B6 B11 60.3(5) ?
B1 B6 B11 108.6(7) ?
C7 B6 B11 54.3(5) ?
B2 B6 B11 105.6(6) ?
C8 B9 B4 106.0(7) ?
C8 B9 B3 60.4(5) ?
B4 B9 B3 59.0(5) ?
C8 B9 B10 108.0(7) ?
B4 B9 B10 59.3(5) ?
B3 B9 B10 108.0(7) ?
B5 B10 B4 61.1(6) ?
B5 B10 B9 105.2(7) ?
B4 B10 B9 59.0(5) ?
B5 B10 B11 59.0(5) ?
B4 B10 B11 105.8(7) ?
B9 B10 B11 100.5(6) ?
C7 B11 B5 105.6(6) ?
C7 B11 B6 61.6(5) ?
B5 B11 B6 57.8(5) ?
C7 B11 B10 108.4(7) ?
B5 B11 B10 58.7(6) ?
B6 B11 B10 107.4(6) ?
C8 C7 B11 110.8(6) ?
C8 C7 B2 63.2(5) ?
B11 C7 B2 114.7(6) ?
C8 C7 B6 110.5(6) ?
B11 C7 B6 64.1(5) ?
B2 C7 B6 60.5(5) ?
C8 C7 P1 119.8(5) ?
B11 C7 P1 121.0(5) ?
B2 C7 P1 113.8(5) ?
B6 C7 P1 118.1(5) ?
C7 C8 B9 112.2(6) ?
C7 C8 B3 110.8(6) ?
B9 C8 B3 64.8(5) ?
C7 C8 B2 62.1(5) ?
B9 C8 B2 115.1(6) ?
B3 C8 B2 60.6(5) ?
C7 C8 P2 123.1(5) ?
B9 C8 P2 119.0(5) ?
B3 C8 P2 112.2(5) ?
B2 C8 P2 112.1(5) ?
C16 C11 C12 118.5(8) ?
C16 C11 P1 119.3(6) ?
C12 C11 P1 122.1(6) ?
C13 C12 C11 120.0(8) ?
C14 C13 C12 120.8(9) ?
C15 C14 C13 119.9(9) ?
C14 C15 C16 120.8(9) ?
C15 C16 C11 120.0(8) ?
C22 C21 C26 119.2(7) ?
C22 C21 P1 126.3(6) ?
C26 C21 P1 114.4(5) ?
C21 C22 C23 120.0(8) ?
C24 C23 C22 119.8(8) ?
C23 C24 C25 121.8(8) ?
C24 C25 C26 117.8(8) ?
C21 C26 C25 121.3(7) ?
C32 C31 C36 118.1(8) ?
C32 C31 P2 120.0(6) ?
C36 C31 P2 121.7(6) ?
C31 C32 C33 121.2(9) ?
C34 C33 C32 120.6(9) ?
C33 C34 C35 119.3(9) ?
C34 C35 C36 119.8(9) ?
C31 C36 C35 120.9(8) ?
C46 C41 C42 119.2(7) ?
C46 C41 P2 119.3(6) ?
C42 C41 P2 121.4(6) ?
C43 C42 C41 119.8(8) ?
C44 C43 C42 120.3(8) ?
C45 C44 C43 120.0(8) ?
C44 C45 C46 120.0(8) ?
C41 C46 C45 120.7(7) ?
C52 C51 C56 117.5(8) ?
C52 C51 P3 120.7(6) ?
C56 C51 P3 121.8(6) ?
C51 C52 C53 121.9(8) ?
C54 C53 C52 119.3(8) ?
C55 C54 C53 120.5(9) ?
C54 C55 C56 119.9(8) ?
C55 C56 C51 120.9(8) ?
C62 C61 C66 119.8(8) ?
C62 C61 P3 118.0(6) ?
C66 C61 P3 122.2(7) ?
C63 C62 C61 119.3(9) ?
C64 C63 C62 121.0(11) ?
C65 C64 C63 120.0(10) ?
C64 C65 C66 120.4(10) ?
C65 C66 C61 119.5(9) ?
C76 C71 C72 119.4(8) ?
C76 C71 P3 118.9(6) ?
C72 C71 P3 121.5(6) ?
C71 C72 C73 119.9(8) ?
C74 C73 C72 119.5(9) ?
C73 C74 C75 120.9(9) ?
C74 C75 C76 119.5(9) ?
C71 C76 C75 120.7(8) ?
C82 C81 C86 114.3(7) ?
C82 C81 Au1 128.0(5) ?
C86 C81 Au1 117.6(5) ?
F5 C82 C81 119.8(7) ?
F5 C82 C83 116.0(7) ?
C81 C82 C83 124.2(7) ?
F4 C83 C84 119.8(7) ?
F4 C83 C82 121.6(7) ?
C84 C83 C82 118.6(7) ?
F3 C84 C85 120.2(7) ?
F3 C84 C83 120.3(7) ?
C85 C84 C83 119.4(7) ?
C84 C85 F2 119.6(7) ?
C84 C85 C86 119.9(7) ?
F2 C85 C86 120.5(7) ?
F1 C86 C85 116.5(7) ?
F1 C86 C81 120.1(7) ?
C85 C86 C81 123.4(7) ?
Cl1 C91 Cl2 113.3(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C81 2.068(8) y
Au1 P1 2.300(2) y
Au1 Au2 2.9885(8) y
Au2 P3 2.312(2) y
Au2 P2 2.326(2) y
P1 C11 1.803(8) ?
P1 C21 1.831(7) ?
P1 C7 1.836(8) y
P2 C41 1.807(7) ?
P2 C31 1.826(8) ?
P2 C8 1.841(8) y
P3 C51 1.790(8) ?
P3 C71 1.809(8) ?
P3 C61 1.826(8) ?
B1 B6 1.742(13) ?
B1 B3 1.743(14) ?
B1 B2 1.747(13) ?
B1 B5 1.782(14) ?
B1 B4 1.790(14) ?
B2 C7 1.745(11) ?
B2 B3 1.759(12) ?
B2 B6 1.763(12) ?
B2 C8 1.763(11) ?
B3 C8 1.721(11) ?
B3 B4 1.753(13) ?
B3 B9 1.791(13) ?
B4 B9 1.770(14) ?
B4 B10 1.774(14) ?
B4 B5 1.799(14) ?
B5 B6 1.722(14) ?
B5 B10 1.762(14) ?
B5 B11 1.768(14) ?
B6 C7 1.757(11) ?
B6 B11 1.797(13) ?
B9 C8 1.619(12) y
B9 B10 1.817(13) y
B10 B11 1.824(14) y
B11 C7 1.623(12) y
C7 C8 1.611(10) y
C11 C16 1.386(11) ?
C11 C12 1.404(10) ?
C12 C13 1.373(11) ?
C13 C14 1.369(12) ?
C14 C15 1.362(12) ?
C15 C16 1.385(12) ?
C21 C22 1.381(10) ?
C21 C26 1.389(10) ?
C22 C23 1.398(11) ?
C23 C24 1.363(11) ?
C24 C25 1.388(11) ?
C25 C26 1.398(10) ?
C31 C32 1.377(11) ?
C31 C36 1.391(11) ?
C32 C33 1.384(11) ?
C33 C34 1.377(13) ?
C34 C35 1.379(13) ?
C35 C36 1.400(11) ?
C41 C46 1.383(10) ?
C41 C42 1.402(10) ?
C42 C43 1.390(11) ?
C43 C44 1.384(12) ?
C44 C45 1.382(11) ?
C45 C46 1.386(11) ?
C51 C52 1.372(11) ?
C51 C56 1.392(11) ?
C52 C53 1.387(11) ?
C53 C54 1.367(12) ?
C54 C55 1.364(12) ?
C55 C56 1.387(12) ?
C61 C62 1.389(12) ?
C61 C66 1.392(11) ?
C62 C63 1.374(12) ?
C63 C64 1.372(13) ?
C64 C65 1.370(14) ?
C65 C66 1.382(12) ?
C71 C76 1.383(11) ?
C71 C72 1.387(11) ?
C72 C73 1.404(12) ?
C73 C74 1.371(12) ?
C74 C75 1.379(12) ?
C75 C76 1.386(12) ?
C81 C82 1.371(10) ?
C81 C86 1.385(10) ?
C82 F5 1.370(8) ?
C82 C83 1.377(10) ?
C83 F4 1.339(8) ?
C83 C84 1.376(10) ?
C84 F3 1.347(9) ?
C84 C85 1.359(10) ?
C85 F2 1.364(8) ?
C85 C86 1.368(10) ?
C86 F1 1.364(9) ?
C91 Cl1 1.722(15) ?
C91 Cl2 1.77(2) ?