#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:32:22 +0200 (Mon 06 de Sep de 2021) $
#$Revision: 268580 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/85/7128561.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_7128561
loop_
_publ_author_name
'Mokrai, Réka'
'Mocanu, Anabella'
'Duffy, Matthew P.'
'Vives, Thomas'
'Caytan, Elsa'
'Dorcet, Vincent'
'Roisnel, Thierry'
'Nyulászi, László'
'Benkő, Zoltán'
'Bouit, Pierre-Antoine'
'Hissler, Muriel'
_publ_section_title
;
 Stereospecific synthesis of chiral P-containing polyaromatics based on
 7-membered P-rings.
;
_journal_issue                   59
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7256
_journal_page_last               7259
_journal_paper_doi               10.1039/d1cc02293h
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H21 Au Cl P'
_chemical_formula_sum            'C32 H21 Au Cl P'
_chemical_formula_weight         668.87
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-06-06 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.699(3)
_cell_length_b                   15.681(3)
_cell_length_c                   24.869(4)
_cell_measurement_reflns_used    9217
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.4580
_cell_measurement_theta_min      2.5080
_cell_measurement_wavelength     0.71073
_cell_volume                     5732.2(18)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33629
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         2.068
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.299
_exptl_absorpt_correction_T_max  0.215
_exptl_absorpt_correction_T_min  0.138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       prism
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.290
_refine_diff_density_max         1.929
_refine_diff_density_min         -3.555
_refine_diff_density_rms         0.215
_refine_ls_abs_structure_details
;
Flack x determined using 5407 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         13079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0708P)²+14.5018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1135
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                12599
_reflns_number_total             13079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc02293h2.cif
_cod_data_source_block           RM135
_cod_depositor_comments
'Adding full bibliography for 7128555--7128561.cif.'
_cod_original_cell_volume        5732.2(19)
_cod_database_code               7128561
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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 0.35167(2) 0.49015(2) 0.34069(2) 0.01319(9) Uani 1 1 d . . . . .
Cl1 Cl 0.24979(16) 0.37891(15) 0.34319(10) 0.0230(5) Uani 1 1 d . . . . .
P1 P 0.45676(14) 0.59402(14) 0.33914(9) 0.0109(4) Uani 1 1 d . . . . .
C1 C 0.4048(6) 0.6976(6) 0.3339(4) 0.0157(18) Uani 1 1 d . . . . .
C2 C 0.3751(7) 0.7424(7) 0.3782(5) 0.023(2) Uani 1 1 d . . . . .
H2 H 0.391687 0.723331 0.413076 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3215(9) 0.8150(9) 0.3730(7) 0.047(4) Uani 1 1 d . . . . .
H3 H 0.300704 0.845131 0.403730 0.056 Uiso 1 1 calc R U . . .
C4 C 0.2989(8) 0.8425(8) 0.3205(8) 0.053(5) Uani 1 1 d . . . . .
H4 H 0.262121 0.891742 0.315732 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3289(10) 0.7994(10) 0.2774(8) 0.051(4) Uani 1 1 d . . . . .
H5 H 0.314280 0.819780 0.242456 0.062 Uiso 1 1 calc R U . . .
C6 C 0.3804(8) 0.7266(8) 0.2825(5) 0.029(2) Uani 1 1 d . . . . .
H6 H 0.399352 0.696085 0.251411 0.034 Uiso 1 1 calc R U . . .
C11 C 0.5357(7) 0.5868(7) 0.2834(4) 0.019(2) Uani 1 1 d . . . . .
C12 C 0.5209(7) 0.5218(8) 0.2451(4) 0.024(2) Uani 1 1 d . . . . .
H12 H 0.471425 0.483382 0.249251 0.029 Uiso 1 1 calc R U . . .
C13 C 0.5797(8) 0.5141(9) 0.2010(4) 0.029(2) Uani 1 1 d . . . . .
H13 H 0.569070 0.471391 0.174680 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6530(8) 0.5685(8) 0.1958(4) 0.028(2) Uani 1 1 d . . . . .
H14 H 0.694269 0.561312 0.166751 0.034 Uiso 1 1 calc R U . . .
C15 C 0.6665(7) 0.6331(8) 0.2325(4) 0.022(2) Uani 1 1 d . . . . .
H15 H 0.716898 0.670245 0.227868 0.026 Uiso 1 1 calc R U . . .
C16 C 0.6080(6) 0.6458(7) 0.2766(4) 0.0167(19) Uani 1 1 d . . . . .
C17 C 0.6210(6) 0.7216(6) 0.3112(4) 0.0146(18) Uani 1 1 d . . . . .
C18 C 0.6407(7) 0.7987(7) 0.2836(4) 0.021(2) Uani 1 1 d . . . . .
H18 H 0.650779 0.797402 0.245902 0.025 Uiso 1 1 calc R U . . .
C19 C 0.6454(7) 0.8744(6) 0.3101(4) 0.021(2) Uani 1 1 d . . . . .
H19 H 0.662898 0.924192 0.290981 0.026 Uiso 1 1 calc R U . . .
C20 C 0.6253(6) 0.8807(6) 0.3647(4) 0.0173(19) Uani 1 1 d . . . . .
C21 C 0.6173(8) 0.9602(7) 0.3927(4) 0.025(2) Uani 1 1 d . . . . .
H21 H 0.630469 1.011935 0.374364 0.030 Uiso 1 1 calc R U . . .
C22 C 0.5912(9) 0.9628(7) 0.4452(5) 0.029(2) Uani 1 1 d . . . . .
H22 H 0.584829 1.016217 0.462776 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5735(7) 0.8875(7) 0.4735(4) 0.023(2) Uani 1 1 d . . . . .
H23 H 0.555716 0.890429 0.510179 0.028 Uiso 1 1 calc R U . . .
C24 C 0.5816(7) 0.8096(6) 0.4491(4) 0.0175(18) Uani 1 1 d . . . . .
H24 H 0.569537 0.759324 0.469221 0.021 Uiso 1 1 calc R U . . .
C25 C 0.6080(6) 0.8025(6) 0.3940(4) 0.0124(17) Uani 1 1 d . . . . .
C26 C 0.6114(6) 0.7226(7) 0.3668(4) 0.0145(18) Uani 1 1 d . . . . .
C27 C 0.6067(6) 0.6434(6) 0.4001(3) 0.0108(16) Uani 1 1 d . . . . .
C28 C 0.6795(6) 0.6222(6) 0.4370(3) 0.0115(17) Uani 1 1 d . . . . .
C29 C 0.7597(6) 0.6734(7) 0.4399(4) 0.0185(19) Uani 1 1 d . . . . .
H29 H 0.763409 0.724597 0.419609 0.022 Uiso 1 1 calc R U . . .
C30 C 0.8316(7) 0.6489(8) 0.4718(4) 0.025(2) Uani 1 1 d . . . . .
H30 H 0.884908 0.683064 0.473331 0.031 Uiso 1 1 calc R U . . .
C31 C 0.8259(7) 0.5728(8) 0.5023(4) 0.024(2) Uani 1 1 d . . . . .
H31 H 0.875747 0.555791 0.524101 0.029 Uiso 1 1 calc R U . . .
C32 C 0.7499(7) 0.5241(7) 0.5004(4) 0.0185(19) Uani 1 1 d . . . . .
H32 H 0.746911 0.473490 0.521380 0.022 Uiso 1 1 calc R U . . .
C33 C 0.6745(6) 0.5470(6) 0.4679(3) 0.0144(18) Uani 1 1 d . . . . .
C34 C 0.5961(6) 0.4942(6) 0.4639(3) 0.0146(17) Uani 1 1 d . . . . .
H34 H 0.591018 0.445614 0.486474 0.018 Uiso 1 1 calc R U . . .
C35 C 0.5287(6) 0.5119(6) 0.4286(3) 0.0134(17) Uani 1 1 d . . . . .
H35 H 0.477259 0.475331 0.426529 0.016 Uiso 1 1 calc R U . . .
C36 C 0.5341(6) 0.5850(6) 0.3945(3) 0.0113(17) Uani 1 1 d . . . . .
Au2 Au 0.21847(2) 0.60257(2) 0.40930(2) 0.01458(10) Uani 1 1 d . . . . .
Cl2 Cl 0.32522(17) 0.5845(2) 0.47523(10) 0.0333(7) Uani 1 1 d . . . . .
P2 P 0.10154(14) 0.62133(15) 0.35307(8) 0.0098(4) Uani 1 1 d . . . . .
C51 C 0.1292(8) 0.6265(8) 0.2826(4) 0.0278(10) Uani 1 1 d . . . . .
C52 C 0.1497(8) 0.5510(8) 0.2559(4) 0.0278(10) Uani 1 1 d . . . . .
H52 H 0.149051 0.498726 0.275130 0.033 Uiso 1 1 calc R U . . .
C53 C 0.1711(8) 0.5509(8) 0.2012(4) 0.0278(10) Uani 1 1 d . . . . .
H53 H 0.183773 0.498952 0.183023 0.033 Uiso 1 1 calc R U . . .
C54 C 0.1735(8) 0.6276(8) 0.1739(4) 0.0278(10) Uani 1 1 d . . . . .
H54 H 0.189104 0.628632 0.136829 0.033 Uiso 1 1 calc R U . . .
C55 C 0.1535(8) 0.7018(8) 0.2000(4) 0.0278(10) Uani 1 1 d . . . . .
H55 H 0.153178 0.753844 0.180462 0.033 Uiso 1 1 calc R U . . .
C56 C 0.1335(8) 0.7026(8) 0.2550(4) 0.0278(10) Uani 1 1 d . . . . .
H56 H 0.122897 0.755049 0.273098 0.033 Uiso 1 1 calc R U . . .
C61 C 0.0183(6) 0.5372(6) 0.3614(4) 0.0145(6) Uani 1 1 d . . . . .
C62 C 0.0326(6) 0.4734(6) 0.4018(3) 0.0145(6) Uani 1 1 d . . . . .
H62 H 0.089717 0.470755 0.419546 0.017 Uiso 1 1 calc R U . . .
C63 C -0.0328(6) 0.4172(6) 0.4152(4) 0.0145(6) Uani 1 1 d . . . . .
H63 H -0.020670 0.374283 0.441188 0.017 Uiso 1 1 calc R U . . .
C64 C -0.1202(6) 0.4218(6) 0.3906(4) 0.0145(6) Uani 1 1 d . . . . .
C65 C -0.1908(6) 0.3655(6) 0.4060(4) 0.0145(6) Uani 1 1 d . . . . .
H65 H -0.179698 0.323518 0.432781 0.017 Uiso 1 1 calc R U . . .
C66 C -0.2748(6) 0.3711(6) 0.3827(3) 0.0145(6) Uani 1 1 d . . . . .
H66 H -0.321745 0.333027 0.393320 0.017 Uiso 1 1 calc R U . . .
C67 C -0.2924(6) 0.4340(6) 0.3424(4) 0.0145(6) Uani 1 1 d . . . . .
H67 H -0.351265 0.438109 0.326882 0.017 Uiso 1 1 calc R U . . .
C68 C -0.2248(6) 0.4886(6) 0.3260(3) 0.0145(6) Uani 1 1 d . . . . .
H68 H -0.237236 0.529715 0.298931 0.017 Uiso 1 1 calc R U . . .
C69 C -0.1353(6) 0.4841(6) 0.3494(3) 0.0145(6) Uani 1 1 d . . . . .
C70 C -0.0639(6) 0.5417(6) 0.3339(4) 0.0145(6) Uani 1 1 d . . . . .
C71 C -0.0769(5) 0.6009(6) 0.2877(3) 0.0099(15) Uani 1 1 d . . . . .
C72 C -0.0869(6) 0.5666(6) 0.2346(3) 0.0110(16) Uani 1 1 d . . . . .
C73 C -0.0793(6) 0.4773(6) 0.2242(4) 0.0130(17) Uani 1 1 d . . . . .
H73 H -0.070660 0.439357 0.253519 0.016 Uiso 1 1 calc R U . . .
C74 C -0.0842(6) 0.4455(6) 0.1739(4) 0.0169(18) Uani 1 1 d . . . . .
H74 H -0.077498 0.385998 0.168132 0.020 Uiso 1 1 calc R U . . .
C75 C -0.0992(7) 0.5007(8) 0.1298(4) 0.023(2) Uani 1 1 d . . . . .
H75 H -0.104002 0.477915 0.094472 0.028 Uiso 1 1 calc R U . . .
C76 C -0.1069(7) 0.5865(7) 0.1378(4) 0.019(2) Uani 1 1 d . . . . .
H76 H -0.117410 0.623153 0.107991 0.023 Uiso 1 1 calc R U . . .
C77 C -0.0993(6) 0.6216(6) 0.1906(3) 0.0142(17) Uani 1 1 d . . . . .
C78 C -0.1054(7) 0.7110(7) 0.1991(4) 0.0180(19) Uani 1 1 d . . . . .
H78 H -0.118541 0.747797 0.169767 0.022 Uiso 1 1 calc R U . . .
C79 C -0.0928(6) 0.7440(6) 0.2486(4) 0.0163(18) Uani 1 1 d . . . . .
H79 H -0.095454 0.803984 0.253659 0.020 Uiso 1 1 calc R U . . .
C81 C -0.0752(6) 0.6889(6) 0.2938(3) 0.0109(16) Uani 1 1 d . . . . .
C82 C -0.0488(6) 0.7332(6) 0.3444(4) 0.0149(7) Uani 1 1 d . . . . .
C83 C -0.1022(7) 0.8009(6) 0.3625(3) 0.0149(7) Uani 1 1 d . . . . .
H83 H -0.155893 0.815833 0.343510 0.018 Uiso 1 1 calc R U . . .
C84 C -0.0774(6) 0.8474(6) 0.4087(4) 0.0149(7) Uani 1 1 d . . . . .
H84 H -0.115826 0.891238 0.422100 0.018 Uiso 1 1 calc R U . . .
C85 C 0.0041(7) 0.8282(6) 0.4346(4) 0.0149(7) Uani 1 1 d . . . . .
H85 H 0.022362 0.860412 0.465080 0.018 Uiso 1 1 calc R U . . .
C86 C 0.0596(7) 0.7612(6) 0.4158(3) 0.0149(7) Uani 1 1 d . . . . .
H86 H 0.115001 0.748543 0.433763 0.018 Uiso 1 1 calc R U . . .
C87 C 0.0338(7) 0.7138(6) 0.3712(4) 0.0149(7) Uani 1 1 d . . . . .
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'
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'
P P 0.1023 0.0942 '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
P1 Au1 Cl1 177.11(9) . . ?
P1 Au1 Au2 91.78(6) . . ?
Cl1 Au1 Au2 90.29(7) . . ?
C36 P1 C1 113.4(4) . . ?
C36 P1 C11 100.2(4) . . ?
C1 P1 C11 105.8(5) . . ?
C36 P1 Au1 111.5(3) . . ?
C1 P1 Au1 111.3(3) . . ?
C11 P1 Au1 114.1(4) . . ?
C2 C1 C6 118.9(10) . . ?
C2 C1 P1 122.4(8) . . ?
C6 C1 P1 117.8(8) . . ?
C1 C2 C3 121.5(12) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 118.0(13) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C5 C4 C3 120.4(12) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.7(15) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.5(13) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C12 C11 C16 120.4(9) . . ?
C12 C11 P1 117.6(8) . . ?
C16 C11 P1 122.0(8) . . ?
C13 C12 C11 119.7(11) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 120.2(10) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.3(9) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 122.2(10) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C11 117.2(10) . . ?
C15 C16 C17 119.3(9) . . ?
C11 C16 C17 123.4(8) . . ?
C26 C17 C18 119.4(10) . . ?
C26 C17 C16 125.1(9) . . ?
C18 C17 C16 115.4(8) . . ?
C19 C18 C17 121.3(8) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 121.6(9) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C21 123.5(9) . . ?
C19 C20 C25 117.9(10) . . ?
C21 C20 C25 118.5(9) . . ?
C22 C21 C20 121.0(10) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 120.7(11) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.9(10) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 121.2(9) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C26 122.2(8) . . ?
C24 C25 C20 117.7(9) . . ?
C26 C25 C20 119.9(8) . . ?
C17 C26 C25 119.1(9) . . ?
C17 C26 C27 123.1(9) . . ?
C25 C26 C27 117.8(8) . . ?
C36 C27 C28 118.1(8) . . ?
C36 C27 C26 121.3(8) . . ?
C28 C27 C26 120.5(8) . . ?
C33 C28 C29 119.1(8) . . ?
C33 C28 C27 120.0(8) . . ?
C29 C28 C27 120.8(8) . . ?
C30 C29 C28 120.4(9) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.9(10) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.4(9) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 121.4(9) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C28 C33 C32 118.9(9) . . ?
C28 C33 C34 119.4(8) . . ?
C32 C33 C34 121.6(9) . . ?
C35 C34 C33 121.3(9) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 120.6(9) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C27 C36 C35 120.2(8) . . ?
C27 C36 P1 120.2(7) . . ?
C35 C36 P1 119.0(6) . . ?
P2 Au2 Cl2 172.92(9) . . ?
P2 Au2 Au1 102.33(6) . . ?
Cl2 Au2 Au1 83.82(7) . . ?
C51 P2 C61 107.2(5) . . ?
C51 P2 C87 109.3(5) . . ?
C61 P2 C87 100.5(4) . . ?
C51 P2 Au2 116.2(4) . . ?
C61 P2 Au2 110.6(3) . . ?
C87 P2 Au2 111.8(3) . . ?
C56 C51 C52 119.4(9) . . ?
C56 C51 P2 122.2(9) . . ?
C52 C51 P2 118.4(8) . . ?
C53 C52 C51 121.0(11) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C54 C53 C52 118.9(11) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.5 . . ?
C55 C54 C53 120.2(9) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 121.2(11) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C51 C56 C55 119.2(12) . . ?
C51 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C70 C61 C62 120.5(9) . . ?
C70 C61 P2 119.6(7) . . ?
C62 C61 P2 119.3(7) . . ?
C63 C62 C61 121.7(9) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
C62 C63 C64 120.3(9) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C65 C64 C63 120.9(8) . . ?
C65 C64 C69 120.4(8) . . ?
C63 C64 C69 118.8(8) . . ?
C66 C65 C64 120.5(9) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C65 C66 C67 120.3(9) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C68 C67 C66 120.5(8) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C67 C68 C69 120.7(8) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C64 C69 C70 120.4(8) . . ?
C64 C69 C68 117.6(8) . . ?
C70 C69 C68 121.9(8) . . ?
C61 C70 C69 118.1(8) . . ?
C61 C70 C71 121.5(8) . . ?
C69 C70 C71 120.3(8) . . ?
C81 C71 C72 118.5(8) . . ?
C81 C71 C70 122.1(7) . . ?
C72 C71 C70 119.3(8) . . ?
C77 C72 C73 118.2(8) . . ?
C77 C72 C71 120.0(8) . . ?
C73 C72 C71 121.8(8) . . ?
C74 C73 C72 121.7(9) . . ?
C74 C73 H73 119.1 . . ?
C72 C73 H73 119.1 . . ?
C73 C74 C75 120.2(9) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C76 C75 C74 120.1(9) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
C75 C76 C77 120.5(8) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 H76 119.7 . . ?
C72 C77 C78 119.8(8) . . ?
C72 C77 C76 119.3(8) . . ?
C78 C77 C76 120.9(8) . . ?
C79 C78 C77 120.5(9) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C78 C79 C81 120.5(9) . . ?
C78 C79 H79 119.8 . . ?
C81 C79 H79 119.8 . . ?
C71 C81 C79 120.4(8) . . ?
C71 C81 C82 124.2(8) . . ?
C79 C81 C82 115.3(8) . . ?
C83 C82 C87 119.5(8) . . ?
C83 C82 C81 118.9(8) . . ?
C87 C82 C81 121.4(8) . . ?
C82 C83 C84 120.8(9) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 H83 119.6 . . ?
C85 C84 C83 119.2(9) . . ?
C85 C84 H84 120.4 . . ?
C83 C84 H84 120.4 . . ?
C84 C85 C86 120.4(8) . . ?
C84 C85 H85 119.8 . . ?
C86 C85 H85 119.8 . . ?
C87 C86 C85 120.4(9) . . ?
C87 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C86 C87 C82 119.6(9) . . ?
C86 C87 P2 118.5(7) . . ?
C82 C87 P2 121.6(7) . . ?
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 P1 2.245(2) . ?
Au1 Cl1 2.300(2) . ?
Au1 Au2 3.1390(6) . ?
P1 C36 1.791(9) . ?
P1 C1 1.800(10) . ?
P1 C11 1.811(10) . ?
C1 C2 1.378(14) . ?
C1 C6 1.402(15) . ?
C2 C3 1.389(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.41(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.34(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(18) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C11 C12 1.412(15) . ?
C11 C16 1.419(14) . ?
C12 C13 1.401(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.480(15) . ?
C17 C26 1.390(12) . ?
C17 C18 1.421(13) . ?
C18 C19 1.359(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.434(16) . ?
C20 C25 1.449(12) . ?
C21 C22 1.361(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.429(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.425(14) . ?
C26 C27 1.493(13) . ?
C27 C36 1.414(12) . ?
C27 C28 1.449(11) . ?
C28 C33 1.409(13) . ?
C28 C29 1.427(13) . ?
C29 C30 1.376(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.417(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.355(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.418(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.423(14) . ?
C34 C35 1.352(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.429(12) . ?
C35 H35 0.9500 . ?
Au2 P2 2.235(2) . ?
Au2 Cl2 2.287(2) . ?
P2 C51 1.802(10) . ?
P2 C61 1.811(10) . ?
P2 C87 1.816(10) . ?
C51 C56 1.379(16) . ?
C51 C52 1.389(17) . ?
C52 C53 1.396(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.380(16) . ?
C53 H53 0.9500 . ?
C54 C55 1.365(17) . ?
C54 H54 0.9500 . ?
C55 C56 1.399(14) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C70 1.389(13) . ?
C61 C62 1.433(13) . ?
C62 C63 1.347(13) . ?
C62 H62 0.9500 . ?
C63 C64 1.424(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.415(13) . ?
C64 C69 1.433(13) . ?
C65 C66 1.368(13) . ?
C65 H65 0.9500 . ?
C66 C67 1.429(13) . ?
C66 H66 0.9500 . ?
C67 C68 1.373(13) . ?
C67 H67 0.9500 . ?
C68 C69 1.440(12) . ?
C68 H68 0.9500 . ?
C69 C70 1.438(12) . ?
C70 C71 1.490(12) . ?
C71 C81 1.388(13) . ?
C71 C72 1.435(11) . ?
C72 C77 1.406(12) . ?
C72 C73 1.427(13) . ?
C73 C74 1.348(13) . ?
C73 H73 0.9500 . ?
C74 C75 1.415(14) . ?
C74 H74 0.9500 . ?
C75 C76 1.365(16) . ?
C75 H75 0.9500 . ?
C76 C77 1.428(12) . ?
C76 H76 0.9500 . ?
C77 C78 1.421(14) . ?
C78 C79 1.347(14) . ?
C78 H78 0.9500 . ?
C79 C81 1.443(12) . ?
C79 H79 0.9500 . ?
C81 C82 1.487(12) . ?
C82 C83 1.395(13) . ?
C82 C87 1.419(13) . ?
C83 C84 1.408(12) . ?
C83 H83 0.9500 . ?
C84 C85 1.392(13) . ?
C84 H84 0.9500 . ?
C85 C86 1.409(13) . ?
C85 H85 0.9500 . ?
C86 C87 1.389(12) . ?
C86 H86 0.9500 . ?
