#------------------------------------------------------------------------------
#$Date: 2016-08-12 16:10:41 +0300 (Fri, 12 Aug 2016) $
#$Revision: 185774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/91/7119132.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_7119132
loop_
_publ_author_name
'Avassaya Vanitcha'
'Cecilia Damelincourt'
'Geoffrey Gontard'
'Nicolas Vanthuyne'
'Virginie Mouries-Mansuy'
'Louis Fensterbank'
_publ_section_title
;
 Bis-phosphine allene ligand: coordination chemistry and preliminary
 applications in catalysis
;
_journal_name_full               Chem.Commun.
_journal_page_first              6785
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C78 H60 Au2 Cl2 P4, C H2 Cl2, C3 H6 O'
_chemical_formula_sum            'C82 H68 Au2 Cl4 O P4'
_chemical_formula_weight         1728.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-19 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                93.515(3)
_cell_angle_beta                 96.512(3)
_cell_angle_gamma                112.335(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7889(5)
_cell_length_b                   16.3920(6)
_cell_length_c                   19.0982(7)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      66.56
_cell_measurement_theta_min      2.94
_cell_volume                     3655.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         micro-source
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            71019
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.902
_diffrn_reflns_theta_min         3.773
_exptl_absorpt_coefficient_mu    9.957
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.920
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         12773
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0456P)²+49.8562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                10247
_reflns_number_total             12773
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc02316a2.cif
_cod_data_source_block           Compound-8
_cod_original_cell_volume        3655.6(2)
_cod_database_code               7119132
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.44725(3) 0.26778(2) 0.24255(2) 0.03746(12) Uani 1 1 d . . . . .
Au2 Au 0.22587(3) 0.69855(2) 0.24452(2) 0.03857(13) Uani 1 1 d . . . . .
Cl1 Cl 0.4068(3) 0.2893(2) 0.36925(15) 0.0686(9) Uani 1 1 d . . . . .
Cl2 Cl 0.1063(3) 0.73127(17) 0.13329(15) 0.0617(8) Uani 1 1 d . . . . .
Cl3 Cl 0.9138(5) 0.8639(4) 0.1429(3) 0.1191(16) Uani 1 1 d . . . . .
Cl4 Cl 0.8543(9) 0.7562(6) 0.2538(5) 0.195(3) Uani 1 1 d . . . . .
P1 P 0.3715(2) 0.36563(15) 0.19530(12) 0.0340(5) Uani 1 1 d . . . . .
P2 P 0.13169(19) 0.54556(14) 0.22942(12) 0.0328(5) Uani 1 1 d . . . . .
P3 P 0.37073(19) 0.83488(14) 0.28257(12) 0.0320(5) Uani 1 1 d . . . . .
P4 P 0.51583(19) 1.15902(14) 0.22057(12) 0.0308(5) Uani 1 1 d . . . . .
O1A O 0.158(2) 0.2516(18) 0.5026(17) 0.134(9) Uani 0.5 1 d D U P A 1
O1B O 0.072(3) 0.369(2) 0.5727(18) 0.201(15) Uani 0.5 1 d D U P B 2
C1 C 0.2294(8) 0.3493(6) 0.2183(5) 0.0306(18) Uani 1 1 d . . . . .
C2 C 0.2150(8) 0.4167(6) 0.2484(5) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.1993(8) 0.4830(6) 0.2817(5) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.1360(8) 0.2580(6) 0.2058(5) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.0220(10) 0.2491(8) 0.1984(8) 0.066(3) Uani 1 1 d . . . . .
H5 H 0.0064 0.3012 0.2032 0.079 Uiso 1 1 calc R U . . .
C6 C -0.0671(11) 0.1691(9) 0.1848(9) 0.077(4) Uani 1 1 d . . . . .
H6 H -0.1434 0.1658 0.1790 0.093 Uiso 1 1 calc R U . . .
C7 C -0.0461(11) 0.0923(9) 0.1793(7) 0.066(3) Uani 1 1 d . . . . .
H7 H -0.1075 0.0358 0.1702 0.079 Uiso 1 1 calc R U . . .
C8 C 0.0630(13) 0.0994(9) 0.1871(10) 0.091(5) Uani 1 1 d . . . . .
H8 H 0.0782 0.0470 0.1846 0.109 Uiso 1 1 calc R U . . .
C9 C 0.1548(10) 0.1823(8) 0.1990(9) 0.073(4) Uani 1 1 d . . . . .
H9 H 0.2309 0.1853 0.2024 0.087 Uiso 1 1 calc R U . . .
C10 C 0.2322(8) 0.5069(6) 0.3598(5) 0.038(2) Uani 1 1 d . . . . .
C11 C 0.1993(11) 0.5681(7) 0.3963(6) 0.055(3) Uani 1 1 d . . . . .
H11 H 0.1534 0.5943 0.3717 0.066 Uiso 1 1 calc R U . . .
C12 C 0.2351(13) 0.5900(9) 0.4694(7) 0.074(4) Uani 1 1 d . . . . .
H12 H 0.2127 0.6310 0.4944 0.089 Uiso 1 1 calc R U . . .
C13 C 0.3023(13) 0.5531(11) 0.5056(7) 0.082(5) Uani 1 1 d . . . . .
H13 H 0.3272 0.5697 0.5551 0.098 Uiso 1 1 calc R U . . .
C14 C 0.3328(11) 0.4928(10) 0.4704(7) 0.070(4) Uani 1 1 d . . . . .
H14 H 0.3785 0.4668 0.4955 0.085 Uiso 1 1 calc R U . . .
C15 C 0.2979(9) 0.4689(8) 0.3981(6) 0.054(3) Uani 1 1 d . . . . .
H15 H 0.3190 0.4262 0.3744 0.065 Uiso 1 1 calc R U . . .
C16 C 0.3565(9) 0.3574(6) 0.0991(5) 0.042(2) Uani 1 1 d . . . . .
C17 C 0.2534(11) 0.3357(8) 0.0565(6) 0.056(3) Uani 1 1 d . . . . .
H17 H 0.1869 0.3286 0.0774 0.067 Uiso 1 1 calc R U . . .
C18 C 0.2460(13) 0.3240(8) -0.0172(6) 0.065(3) Uani 1 1 d . . . . .
H18 H 0.1745 0.3095 -0.0461 0.078 Uiso 1 1 calc R U . . .
C19 C 0.3387(14) 0.3329(10) -0.0477(7) 0.074(4) Uani 1 1 d . . . . .
H19 H 0.3334 0.3257 -0.0979 0.089 Uiso 1 1 calc R U . . .
C20 C 0.4410(13) 0.3525(11) -0.0053(7) 0.078(4) Uani 1 1 d . . . . .
H20 H 0.5066 0.3580 -0.0267 0.094 Uiso 1 1 calc R U . . .
C21 C 0.4511(11) 0.3645(10) 0.0673(7) 0.069(4) Uani 1 1 d . . . . .
H21 H 0.5228 0.3776 0.0956 0.082 Uiso 1 1 calc R U . . .
C22 C 0.4556(7) 0.4818(6) 0.2252(5) 0.036(2) Uani 1 1 d . . . . .
C23 C 0.5089(9) 0.5043(7) 0.2953(6) 0.049(3) Uani 1 1 d . . . . .
H23 H 0.5058 0.4588 0.3245 0.058 Uiso 1 1 calc R U . . .
C24 C 0.5658(10) 0.5915(8) 0.3228(7) 0.059(3) Uani 1 1 d . . . . .
H24 H 0.6010 0.6062 0.3709 0.071 Uiso 1 1 calc R U . . .
C25 C 0.5719(11) 0.6587(8) 0.2796(7) 0.062(3) Uani 1 1 d . . . . .
H25 H 0.6118 0.7192 0.2983 0.074 Uiso 1 1 calc R U . . .
C26 C 0.5207(12) 0.6373(7) 0.2109(7) 0.065(3) Uani 1 1 d . . . . .
H26 H 0.5262 0.6829 0.1813 0.077 Uiso 1 1 calc R U . . .
C27 C 0.4610(9) 0.5497(7) 0.1843(6) 0.050(3) Uani 1 1 d . . . . .
H27 H 0.4226 0.5355 0.1368 0.060 Uiso 1 1 calc R U . . .
C28 C -0.0147(8) 0.5044(6) 0.2487(5) 0.040(2) Uani 1 1 d . . . . .
C29 C -0.0858(9) 0.5454(8) 0.2222(6) 0.053(3) Uani 1 1 d . . . . .
H29 H -0.0570 0.5946 0.1959 0.064 Uiso 1 1 calc R U . . .
C30 C -0.1994(10) 0.5143(8) 0.2342(7) 0.063(3) Uani 1 1 d . . . . .
H30 H -0.2488 0.5414 0.2157 0.076 Uiso 1 1 calc R U . . .
C31 C -0.2395(9) 0.4427(8) 0.2738(7) 0.059(3) Uani 1 1 d . . . . .
H31 H -0.3165 0.4218 0.2826 0.071 Uiso 1 1 calc R U . . .
C32 C -0.1714(10) 0.4029(8) 0.2997(7) 0.060(3) Uani 1 1 d . . . . .
H32 H -0.2001 0.3544 0.3267 0.072 Uiso 1 1 calc R U . . .
C33 C -0.0593(9) 0.4325(7) 0.2871(6) 0.048(2) Uani 1 1 d . . . . .
H33 H -0.0120 0.4033 0.3048 0.058 Uiso 1 1 calc R U . . .
C34 C 0.1218(8) 0.5052(6) 0.1375(5) 0.0330(19) Uani 1 1 d . . . . .
C35 C 0.0292(8) 0.4300(7) 0.1030(5) 0.042(2) Uani 1 1 d . . . . .
H35 H -0.0290 0.3966 0.1288 0.050 Uiso 1 1 calc R U . . .
C36 C 0.0220(9) 0.4043(7) 0.0325(6) 0.049(3) Uani 1 1 d . . . . .
H36 H -0.0407 0.3531 0.0097 0.059 Uiso 1 1 calc R U . . .
C37 C 0.1046(11) 0.4519(8) -0.0052(6) 0.054(3) Uani 1 1 d . . . . .
H37 H 0.0989 0.4335 -0.0541 0.065 Uiso 1 1 calc R U . . .
C38 C 0.1959(10) 0.5263(7) 0.0269(6) 0.051(3) Uani 1 1 d . . . . .
H38 H 0.2529 0.5589 0.0000 0.061 Uiso 1 1 calc R U . . .
C39 C 0.2054(9) 0.5539(7) 0.0984(5) 0.042(2) Uani 1 1 d . . . . .
H39 H 0.2683 0.6056 0.1204 0.050 Uiso 1 1 calc R U . . .
C40 C 0.3331(8) 0.9340(5) 0.2855(4) 0.032(2) Uani 1 1 d . . . . .
C41 C 0.3743(8) 0.9933(6) 0.2410(5) 0.034(2) Uani 1 1 d . . . . .
C42 C 0.3937(7) 1.0516(5) 0.1962(5) 0.0296(18) Uani 1 1 d . . . . .
C43 C 0.2517(8) 0.9398(6) 0.3322(5) 0.037(2) Uani 1 1 d . . . . .
C44 C 0.2298(10) 1.0153(8) 0.3390(6) 0.057(3) Uani 1 1 d . . . . .
H44 H 0.2704 1.0646 0.3154 0.068 Uiso 1 1 calc R U . . .
C45 C 0.1500(14) 1.0205(10) 0.3792(8) 0.083(4) Uani 1 1 d . . . . .
H45 H 0.1359 1.0734 0.3833 0.099 Uiso 1 1 calc R U . . .
C46 C 0.0904(12) 0.9503(11) 0.4137(7) 0.076(4) Uani 1 1 d . . . . .
H46 H 0.0343 0.9542 0.4409 0.091 Uiso 1 1 calc R U . . .
C47 C 0.1116(11) 0.8758(9) 0.4090(7) 0.064(3) Uani 1 1 d . . . . .
H47 H 0.0709 0.8273 0.4332 0.077 Uiso 1 1 calc R U . . .
C48 C 0.1915(9) 0.8702(7) 0.3693(5) 0.049(3) Uani 1 1 d . . . . .
H48 H 0.2064 0.8176 0.3668 0.059 Uiso 1 1 calc R U . . .
C49 C 0.3125(8) 1.0398(6) 0.1301(4) 0.0317(19) Uani 1 1 d . . . . .
C50 C 0.3177(8) 1.1087(6) 0.0902(5) 0.036(2) Uani 1 1 d . . . . .
H50 H 0.3780 1.1654 0.1030 0.043 Uiso 1 1 calc R U . . .
C51 C 0.2362(9) 1.0960(7) 0.0322(5) 0.046(2) Uani 1 1 d . . . . .
H51 H 0.2403 1.1444 0.0061 0.055 Uiso 1 1 calc R U . . .
C52 C 0.1490(9) 1.0142(8) 0.0117(5) 0.049(3) Uani 1 1 d . . . . .
H52 H 0.0933 1.0060 -0.0284 0.058 Uiso 1 1 calc R U . . .
C53 C 0.1432(9) 0.9441(7) 0.0497(5) 0.046(2) Uani 1 1 d . . . . .
H53 H 0.0840 0.8872 0.0355 0.055 Uiso 1 1 calc R U . . .
C54 C 0.2239(8) 0.9569(6) 0.1085(5) 0.037(2) Uani 1 1 d . . . . .
H54 H 0.2190 0.9085 0.1347 0.045 Uiso 1 1 calc R U . . .
C55 C 0.4476(8) 0.8425(6) 0.3695(5) 0.0332(19) Uani 1 1 d . . . . .
C56 C 0.5134(9) 0.9252(6) 0.4098(5) 0.040(2) Uani 1 1 d . . . . .
H56 H 0.5131 0.9785 0.3931 0.048 Uiso 1 1 calc R U . . .
C57 C 0.5779(9) 0.9279(7) 0.4732(5) 0.046(2) Uani 1 1 d . . . . .
H57 H 0.6229 0.9836 0.5000 0.055 Uiso 1 1 calc R U . . .
C58 C 0.5783(9) 0.8512(8) 0.4985(6) 0.052(3) Uani 1 1 d . . . . .
H58 H 0.6225 0.8539 0.5426 0.062 Uiso 1 1 calc R U . . .
C59 C 0.5146(10) 0.7712(7) 0.4595(6) 0.051(3) Uani 1 1 d . . . . .
H59 H 0.5152 0.7182 0.4769 0.062 Uiso 1 1 calc R U . . .
C60 C 0.4495(9) 0.7660(7) 0.3957(5) 0.044(2) Uani 1 1 d . . . . .
H60 H 0.4057 0.7098 0.3694 0.052 Uiso 1 1 calc R U . . .
C61 C 0.4766(8) 0.8559(6) 0.2225(5) 0.035(2) Uani 1 1 d . . . . .
C62 C 0.4398(10) 0.8377(7) 0.1496(5) 0.044(2) Uani 1 1 d . . . . .
H62 H 0.3607 0.8180 0.1320 0.053 Uiso 1 1 calc R U . . .
C63 C 0.5174(11) 0.8482(8) 0.1027(6) 0.055(3) Uani 1 1 d . . . . .
H63 H 0.4920 0.8365 0.0530 0.066 Uiso 1 1 calc R U . . .
C64 C 0.6306(10) 0.8755(8) 0.1282(6) 0.056(3) Uani 1 1 d . . . . .
H64 H 0.6846 0.8835 0.0963 0.067 Uiso 1 1 calc R U . . .
C65 C 0.6665(10) 0.8914(7) 0.2002(6) 0.054(3) Uani 1 1 d . . . . .
H65 H 0.7455 0.9095 0.2174 0.065 Uiso 1 1 calc R U . . .
C66 C 0.5920(9) 0.8818(6) 0.2471(6) 0.045(2) Uani 1 1 d . . . . .
H66 H 0.6186 0.8928 0.2966 0.054 Uiso 1 1 calc R U . . .
C67 C 0.5960(7) 1.1684(6) 0.1463(5) 0.0330(19) Uani 1 1 d . . . . .
C68 C 0.5932(8) 1.0938(6) 0.1056(5) 0.041(2) Uani 1 1 d . . . . .
H68 H 0.5474 1.0362 0.1161 0.049 Uiso 1 1 calc R U . . .
C69 C 0.6562(9) 1.1027(7) 0.0503(6) 0.045(2) Uani 1 1 d . . . . .
H69 H 0.6543 1.0516 0.0230 0.054 Uiso 1 1 calc R U . . .
C70 C 0.7218(9) 1.1863(8) 0.0351(6) 0.050(3) Uani 1 1 d . . . . .
H70 H 0.7655 1.1930 -0.0028 0.060 Uiso 1 1 calc R U . . .
C71 C 0.7242(9) 1.2602(7) 0.0748(6) 0.047(3) Uani 1 1 d . . . . .
H71 H 0.7697 1.3177 0.0640 0.057 Uiso 1 1 calc R U . . .
C72 C 0.6622(8) 1.2521(7) 0.1295(5) 0.041(2) Uani 1 1 d . . . . .
H72 H 0.6643 1.3037 0.1562 0.049 Uiso 1 1 calc R U . . .
C73 C 0.6068(7) 1.1443(5) 0.2943(5) 0.0325(19) Uani 1 1 d . . . . .
C74 C 0.6017(9) 1.1743(6) 0.3627(5) 0.045(2) Uani 1 1 d . . . . .
H74 H 0.5481 1.1998 0.3707 0.053 Uiso 1 1 calc R U . . .
C75 C 0.6749(10) 1.1675(7) 0.4202(6) 0.054(3) Uani 1 1 d . . . . .
H75 H 0.6703 1.1876 0.4670 0.065 Uiso 1 1 calc R U . . .
C76 C 0.7529(10) 1.1320(8) 0.4088(6) 0.057(3) Uani 1 1 d . . . . .
H76 H 0.8030 1.1283 0.4481 0.069 Uiso 1 1 calc R U . . .
C77 C 0.7605(9) 1.1016(8) 0.3427(7) 0.055(3) Uani 1 1 d . . . . .
H77 H 0.8158 1.0775 0.3355 0.066 Uiso 1 1 calc R U . . .
C78 C 0.6850(9) 1.1066(7) 0.2847(6) 0.047(2) Uani 1 1 d . . . . .
H78 H 0.6880 1.0836 0.2384 0.056 Uiso 1 1 calc R U . . .
C79 C 0.9625(14) 0.8355(13) 0.2196(10) 0.096(5) Uani 1 1 d . . . . .
H79A H 0.9987 0.8889 0.2547 0.115 Uiso 1 1 calc R U . . .
H79B H 1.0216 0.8123 0.2111 0.115 Uiso 1 1 calc R U . . .
C80A C 0.093(3) 0.271(3) 0.4624(16) 0.120(10) Uani 0.5 1 d D U P A 1
C81A C 0.042(4) 0.335(3) 0.483(3) 0.124(10) Uani 0.5 1 d D U P A 1
H81A H -0.0071 0.3407 0.4424 0.186 Uiso 0.5 1 calc R U P A 1
H81B H -0.0034 0.3133 0.5214 0.186 Uiso 0.5 1 calc R U P A 1
H81C H 0.1032 0.3931 0.5004 0.186 Uiso 0.5 1 calc R U P A 1
C82A C 0.072(3) 0.252(2) 0.3864(16) 0.120(10) Uani 0.5 1 d D U P A 1
H82A H 0.0166 0.2747 0.3664 0.180 Uiso 0.5 1 calc R U P A 1
H82B H 0.1441 0.2795 0.3672 0.180 Uiso 0.5 1 calc R U P A 1
H82C H 0.0424 0.1871 0.3737 0.180 Uiso 0.5 1 calc R U P A 1
C80B C 0.097(4) 0.324(3) 0.5299(19) 0.202(18) Uani 0.5 1 d D U P B 2
C81B C 0.042(5) 0.309(4) 0.4528(17) 0.200(19) Uani 0.5 1 d D U P B 2
H81D H 0.0710 0.2712 0.4252 0.301 Uiso 0.5 1 calc R U P B 2
H81E H -0.0407 0.2791 0.4497 0.301 Uiso 0.5 1 calc R U P B 2
H81F H 0.0618 0.3659 0.4338 0.301 Uiso 0.5 1 calc R U P B 2
C82B C 0.168(3) 0.274(3) 0.558(3) 0.195(18) Uani 0.5 1 d D U P B 2
H82D H 0.1822 0.2404 0.5187 0.292 Uiso 0.5 1 calc R U P B 2
H82E H 0.2412 0.3163 0.5842 0.292 Uiso 0.5 1 calc R U P B 2
H82F H 0.1269 0.2329 0.5903 0.292 Uiso 0.5 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 '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
P4 Au1 P1 147.23(8) 1_545 .
P4 Au1 Cl1 115.67(8) 1_545 .
P1 Au1 Cl1 96.49(9) . .
P3 Au2 P2 158.08(8) . .
P3 Au2 Cl2 103.29(8) . .
P2 Au2 Cl2 97.04(8) . .
C22 P1 C16 105.2(5) . .
C22 P1 C1 103.3(4) . .
C16 P1 C1 106.2(4) . .
C22 P1 Au1 114.5(3) . .
C16 P1 Au1 112.7(3) . .
C1 P1 Au1 113.9(3) . .
C34 P2 C28 105.7(4) . .
C34 P2 C3 105.6(4) . .
C28 P2 C3 104.2(5) . .
C34 P2 Au2 109.0(3) . .
C28 P2 Au2 115.0(3) . .
C3 P2 Au2 116.4(3) . .
C55 P3 C61 105.5(4) . .
C55 P3 C40 104.5(4) . .
C61 P3 C40 105.2(4) . .
C55 P3 Au2 114.5(3) . .
C61 P3 Au2 108.4(3) . .
C40 P3 Au2 117.7(3) . .
C73 P4 C67 104.5(4) . .
C73 P4 C42 106.6(4) . .
C67 P4 C42 103.5(4) . .
C73 P4 Au1 115.5(3) . 1_565
C67 P4 Au1 116.9(3) . 1_565
C42 P4 Au1 108.8(3) . 1_565
C2 C1 C4 122.0(8) . .
C2 C1 P1 118.5(7) . .
C4 C1 P1 119.4(6) . .
C1 C2 C3 177.2(9) . .
C2 C3 C10 121.9(9) . .
C2 C3 P2 118.4(7) . .
C10 C3 P2 119.7(7) . .
C9 C4 C5 116.9(10) . .
C9 C4 C1 123.9(9) . .
C5 C4 C1 119.2(9) . .
C6 C5 C4 122.7(12) . .
C5 C6 C7 119.5(13) . .
C8 C7 C6 118.7(12) . .
C7 C8 C9 121.6(13) . .
C4 C9 C8 120.6(11) . .
C15 C10 C11 118.6(10) . .
C15 C10 C3 120.0(9) . .
C11 C10 C3 121.4(9) . .
C12 C11 C10 119.0(12) . .
C13 C12 C11 121.2(14) . .
C14 C13 C12 119.8(12) . .
C13 C14 C15 120.5(13) . .
C14 C15 C10 120.9(12) . .
C17 C16 C21 118.5(11) . .
C17 C16 P1 123.0(8) . .
C21 C16 P1 118.2(9) . .
C16 C17 C18 120.2(12) . .
C19 C18 C17 120.9(13) . .
C18 C19 C20 118.9(12) . .
C19 C20 C21 121.6(13) . .
C20 C21 C16 119.8(12) . .
C27 C22 C23 118.2(9) . .
C27 C22 P1 123.5(8) . .
C23 C22 P1 118.0(7) . .
C24 C23 C22 120.7(10) . .
C23 C24 C25 119.7(12) . .
C26 C25 C24 120.0(11) . .
C25 C26 C27 119.9(10) . .
C26 C27 C22 121.3(11) . .
C29 C28 C33 118.7(10) . .
C29 C28 P2 118.2(8) . .
C33 C28 P2 123.1(8) . .
C28 C29 C30 120.0(11) . .
C31 C30 C29 119.0(11) . .
C32 C31 C30 121.3(10) . .
C31 C32 C33 119.9(11) . .
C32 C33 C28 121.1(11) . .
C39 C34 C35 118.8(9) . .
C39 C34 P2 118.7(7) . .
C35 C34 P2 122.3(7) . .
C36 C35 C34 120.5(10) . .
C37 C36 C35 120.3(10) . .
C36 C37 C38 120.7(10) . .
C37 C38 C39 120.3(10) . .
C38 C39 C34 119.4(10) . .
C41 C40 C43 122.6(8) . .
C41 C40 P3 118.1(7) . .
C43 C40 P3 119.1(6) . .
C42 C41 C40 168.2(10) . .
C41 C42 C49 122.3(8) . .
C41 C42 P4 118.6(7) . .
C49 C42 P4 118.6(6) . .
C44 C43 C48 117.2(10) . .
C44 C43 C40 119.6(9) . .
C48 C43 C40 123.1(9) . .
C45 C44 C43 120.7(12) . .
C44 C45 C46 120.7(13) . .
C47 C46 C45 119.8(13) . .
C46 C47 C48 119.9(12) . .
C47 C48 C43 121.6(11) . .
C50 C49 C54 117.8(8) . .
C50 C49 C42 122.9(8) . .
C54 C49 C42 119.2(8) . .
C51 C50 C49 120.8(9) . .
C52 C51 C50 120.8(9) . .
C51 C52 C53 119.5(9) . .
C52 C53 C54 119.8(10) . .
C53 C54 C49 121.2(9) . .
C60 C55 C56 118.7(9) . .
C60 C55 P3 119.4(7) . .
C56 C55 P3 121.7(7) . .
C57 C56 C55 119.5(9) . .
C56 C57 C58 121.0(10) . .
C59 C58 C57 119.5(10) . .
C58 C59 C60 121.1(10) . .
C59 C60 C55 120.2(10) . .
C66 C61 C62 118.8(9) . .
C66 C61 P3 121.8(7) . .
C62 C61 P3 119.1(8) . .
C63 C62 C61 120.6(10) . .
C64 C63 C62 119.5(10) . .
C63 C64 C65 119.9(10) . .
C66 C65 C64 121.6(11) . .
C65 C66 C61 119.6(10) . .
C72 C67 C68 118.8(9) . .
C72 C67 P4 119.4(7) . .
C68 C67 P4 121.8(7) . .
C69 C68 C67 120.7(9) . .
C70 C69 C68 119.5(10) . .
C69 C70 C71 120.0(10) . .
C72 C71 C70 120.9(10) . .
C71 C72 C67 120.1(10) . .
C78 C73 C74 118.1(9) . .
C78 C73 P4 122.3(7) . .
C74 C73 P4 119.5(7) . .
C73 C74 C75 120.6(10) . .
C76 C75 C74 119.8(11) . .
C77 C76 C75 121.5(10) . .
C76 C77 C78 118.9(10) . .
C73 C78 C77 121.1(10) . .
Cl3 C79 Cl4 111.8(10) . .
O1A C80A C82A 126(2) . .
O1A C80A C81A 124(2) . .
C82A C80A C81A 109(4) . .
O1B C80B C82B 118(3) . .
O1B C80B C81B 119(3) . .
C82B C80B C81B 123(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P4 2.303(2) 1_545
Au1 P1 2.342(2) .
Au1 Cl1 2.562(3) .
Au2 P3 2.303(2) .
Au2 P2 2.315(2) .
Au2 Cl2 2.677(3) .
Cl3 C79 1.687(17) .
Cl4 C79 1.725(19) .
P1 C22 1.811(9) .
P1 C16 1.817(10) .
P1 C1 1.842(9) .
P2 C34 1.811(9) .
P2 C28 1.823(10) .
P2 C3 1.844(10) .
P3 C55 1.803(9) .
P3 C61 1.821(10) .
P3 C40 1.861(9) .
P4 C73 1.810(9) .
P4 C67 1.823(9) .
P4 C42 1.844(9) .
P4 Au1 2.303(2) 1_565
O1A C80A 1.207(18) .
O1B C80B 1.22(2) .
C1 C2 1.299(13) .
C1 C4 1.502(12) .
C2 C3 1.317(14) .
C3 C10 1.489(13) .
C4 C9 1.352(15) .
C4 C5 1.398(14) .
C5 C6 1.357(17) .
C6 C7 1.383(19) .
C7 C8 1.346(19) .
C8 C9 1.401(18) .
C10 C15 1.394(15) .
C10 C11 1.405(15) .
C11 C12 1.398(17) .
C12 C13 1.38(2) .
C13 C14 1.36(2) .
C14 C15 1.385(17) .
C16 C17 1.375(16) .
C16 C21 1.383(15) .
C17 C18 1.397(16) .
C18 C19 1.342(19) .
C19 C20 1.37(2) .
C20 C21 1.373(18) .
C22 C27 1.385(14) .
C22 C23 1.391(14) .
C23 C24 1.370(15) .
C24 C25 1.400(17) .
C25 C26 1.359(18) .
C26 C27 1.377(15) .
C28 C29 1.392(15) .
C28 C33 1.393(14) .
C29 C30 1.398(16) .
C30 C31 1.397(18) .
C31 C32 1.344(17) .
C32 C33 1.382(15) .
C34 C39 1.394(13) .
C34 C35 1.404(13) .
C35 C36 1.368(15) .
C36 C37 1.362(16) .
C37 C38 1.375(16) .
C38 C39 1.389(15) .
C40 C41 1.325(12) .
C40 C43 1.471(13) .
C41 C42 1.294(12) .
C42 C49 1.493(12) .
C43 C44 1.372(15) .
C43 C48 1.397(14) .
C44 C45 1.370(18) .
C45 C46 1.37(2) .
C46 C47 1.35(2) .
C47 C48 1.366(16) .
C49 C50 1.385(12) .
C49 C54 1.399(13) .
C50 C51 1.379(14) .
C51 C52 1.378(16) .
C52 C53 1.379(15) .
C53 C54 1.383(14) .
C55 C60 1.385(13) .
C55 C56 1.413(13) .
C56 C57 1.374(13) .
C57 C58 1.375(15) .
C58 C59 1.367(16) .
C59 C60 1.375(15) .
C61 C66 1.386(14) .
C61 C62 1.394(13) .
C62 C63 1.380(15) .
C63 C64 1.361(17) .
C64 C65 1.376(17) .
C65 C66 1.354(15) .
C67 C72 1.390(13) .
C67 C68 1.394(13) .
C68 C69 1.382(14) .
C69 C70 1.377(15) .
C70 C71 1.378(16) .
C71 C72 1.365(14) .
C73 C78 1.384(14) .
C73 C74 1.386(14) .
C74 C75 1.398(15) .
C75 C76 1.362(17) .
C76 C77 1.357(17) .
C77 C78 1.411(14) .
C80A C82A 1.439(19) .
C80A C81A 1.490(19) .
C80B C82B 1.51(2) .
C80B C81B 1.52(2) .
