#------------------------------------------------------------------------------
#$Date: 2021-10-29 01:28:10 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565055.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_1565055
loop_
_publ_author_name
'Beucher, Helene'
'Schoergenhumer, Johannes'
'Merino, Estíbaliz'
'Nevado, Cristina'
_publ_section_title
;
 Chelation-Assisted C-C Bond Activation of Biphenylene by Gold(I) Halides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03814A
_journal_year                    2021
_chemical_formula_moiety         '2(C42 H52 Au Cl2 P2 +), 2(Cl -) 3(C H Cl3)'
_chemical_formula_sum            'C87 H107 Au2 Cl15 P4'
_chemical_formula_weight         2202.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-25 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.8634(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.48871(18)
_cell_length_b                   14.95860(11)
_cell_length_c                   29.4123(3)
_cell_measurement_reflns_used    36724
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.3900
_cell_measurement_theta_min      2.9240
_cell_volume                     9779.22(15)
_computing_cell_refinement
'CrysAlisPro, Version 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_data_collection
'CrysAlisPro, Version 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_data_reduction
'CrysAlisPro, Version 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2018 and PLATON (Spek, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            'Atlas CCD area detector on \k goniostat'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device       'four-circle κ-geometry diffractometer'
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            124382
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.948
_diffrn_reflns_theta_min         2.664
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray source'
_exptl_absorpt_coefficient_mu    3.513
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model 
plus an empirical absorption correction using spherical harmonics, 
implemented in the SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       prism
_exptl_crystal_F_000             4408
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.386
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1053
_refine_ls_number_reflns         26513
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0315P)²+19.1876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18897
_reflns_number_total             26513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03814a2.cif
_cod_data_source_block           NV1809
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565055
_shelx_shelxl_version_number     2018/3
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.923
_oxdiff_exptl_absorpt_empirical_full_max 1.112
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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_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 0.83309(2) 0.27359(2) 0.66938(2) 0.03608(5) Uani 1 1 d . . . . .
Cl1 Cl 0.48550(6) 0.08029(10) 0.41697(5) 0.0656(4) Uani 1 1 d . . . . .
Cl2 Cl 1.12103(9) 0.40058(15) 0.98353(7) 0.1125(7) Uani 1 1 d . . . . .
P1 P 0.78187(4) 0.36750(7) 0.60733(4) 0.0315(2) Uani 1 1 d . . . . .
P2 P 0.89668(4) 0.17569(7) 0.72307(4) 0.0370(2) Uani 1 1 d . . . . .
C1 C 0.69976(16) 0.3570(3) 0.59162(15) 0.0328(8) Uani 1 1 d . . . . .
H1A H 0.688461 0.374067 0.620078 0.039 Uiso 1 1 calc R U . . .
H1B H 0.680808 0.400720 0.565917 0.039 Uiso 1 1 calc R U . . .
C2 C 0.67331(16) 0.2663(2) 0.57503(14) 0.0301(8) Uani 1 1 d . . . . .
C3 C 0.68962(18) 0.1903(3) 0.60553(15) 0.0373(9) Uani 1 1 d . . . . .
H3 H 0.719831 0.197009 0.635925 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6636(2) 0.1073(3) 0.59302(17) 0.0447(10) Uani 1 1 d . . . . .
H4 H 0.677251 0.058757 0.614627 0.054 Uiso 1 1 calc R U . . .
C5 C 0.6173(2) 0.0924(3) 0.54904(17) 0.0452(11) Uani 1 1 d . . . . .
H5 H 0.598581 0.035825 0.540459 0.054 Uiso 1 1 calc R U . . .
C6 C 0.60154(17) 0.1650(3) 0.51994(15) 0.0387(9) Uani 1 1 d . . . . .
C7 C 0.56191(17) 0.2016(3) 0.47328(15) 0.0381(9) Uani 1 1 d . . . . .
C8 C 0.51835(19) 0.1856(3) 0.43091(17) 0.0465(11) Uani 1 1 d . . . . .
C9 C 0.5015(2) 0.2564(4) 0.39848(18) 0.0576(13) Uani 1 1 d . . . . .
H9 H 0.471262 0.247532 0.368280 0.069 Uiso 1 1 calc R U . . .
C10 C 0.5281(2) 0.3389(4) 0.40973(18) 0.0597(13) Uani 1 1 d . . . . .
H10 H 0.515497 0.385662 0.386824 0.072 Uiso 1 1 calc R U . . .
C11 C 0.5736(2) 0.3573(3) 0.45416(16) 0.0482(11) Uani 1 1 d . . . . .
H11 H 0.591752 0.414483 0.461762 0.058 Uiso 1 1 calc R U . . .
C12 C 0.58913(17) 0.2871(3) 0.48483(15) 0.0370(9) Uani 1 1 d . . . . .
C13 C 0.62925(17) 0.2501(3) 0.53221(15) 0.0335(9) Uani 1 1 d . . . . .
C14 C 0.79968(19) 0.3438(3) 0.55092(16) 0.0456(11) Uani 1 1 d . . . . .
C15 C 0.7537(2) 0.3833(4) 0.50634(17) 0.0595(13) Uani 1 1 d . . . . .
H15A H 0.713837 0.358345 0.502661 0.089 Uiso 1 1 calc R U . . .
H15B H 0.765007 0.368644 0.477956 0.089 Uiso 1 1 calc R U . . .
H15C H 0.752502 0.448412 0.509732 0.089 Uiso 1 1 calc R U . . .
C16 C 0.8014(2) 0.2422(3) 0.54538(18) 0.0534(12) Uani 1 1 d . . . . .
H16A H 0.832225 0.216854 0.573380 0.080 Uiso 1 1 calc R U . . .
H16B H 0.811147 0.227859 0.516213 0.080 Uiso 1 1 calc R U . . .
H16C H 0.762086 0.216966 0.542982 0.080 Uiso 1 1 calc R U . . .
C17 C 0.8627(2) 0.3803(4) 0.5561(2) 0.0696(17) Uani 1 1 d . . . . .
H17A H 0.862265 0.445691 0.557769 0.104 Uiso 1 1 calc R U . . .
H17B H 0.874292 0.361751 0.528387 0.104 Uiso 1 1 calc R U . . .
H17C H 0.891816 0.356605 0.585621 0.104 Uiso 1 1 calc R U . . .
C18 C 0.79716(18) 0.4866(3) 0.62751(15) 0.0370(9) Uani 1 1 d . . . . .
C19 C 0.86471(19) 0.4986(3) 0.65437(17) 0.0498(11) Uani 1 1 d . . . . .
H19A H 0.877416 0.456357 0.681225 0.075 Uiso 1 1 calc R U . . .
H19B H 0.872276 0.559865 0.666702 0.075 Uiso 1 1 calc R U . . .
H19C H 0.887492 0.487358 0.632311 0.075 Uiso 1 1 calc R U . . .
C20 C 0.7642(2) 0.5024(3) 0.66423(16) 0.0450(10) Uani 1 1 d . . . . .
H20A H 0.720929 0.508037 0.647365 0.067 Uiso 1 1 calc R U . . .
H20B H 0.779189 0.557409 0.682194 0.067 Uiso 1 1 calc R U . . .
H20C H 0.771479 0.451772 0.686539 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7765(2) 0.5556(3) 0.58761(18) 0.0517(12) Uani 1 1 d . . . . .
H21A H 0.800702 0.550033 0.566137 0.078 Uiso 1 1 calc R U . . .
H21B H 0.781528 0.615689 0.601628 0.078 Uiso 1 1 calc R U . . .
H21C H 0.734036 0.545569 0.569350 0.078 Uiso 1 1 calc R U . . .
C22 C 0.89617(18) 0.1902(3) 0.78516(16) 0.0428(10) Uani 1 1 d . . . . .
H22A H 0.853975 0.186061 0.784842 0.051 Uiso 1 1 calc R U . . .
H22B H 0.918377 0.139485 0.804572 0.051 Uiso 1 1 calc R U . . .
C23 C 0.92274(17) 0.2760(3) 0.81036(16) 0.0380(9) Uani 1 1 d . . . . .
C24 C 0.89876(18) 0.3611(3) 0.79333(16) 0.0416(10) Uani 1 1 d . . . . .
H24 H 0.865380 0.364449 0.764615 0.050 Uiso 1 1 calc R U . . .
C25 C 0.9220(2) 0.4392(3) 0.81686(18) 0.0481(11) Uani 1 1 d . . . . .
H25 H 0.904257 0.494513 0.803844 0.058 Uiso 1 1 calc R U . . .
C26 C 0.9718(2) 0.4394(3) 0.85999(18) 0.0504(12) Uani 1 1 d . . . . .
H26 H 0.988070 0.493027 0.876412 0.060 Uiso 1 1 calc R U . . .
C27 C 0.9943(2) 0.3582(3) 0.87596(17) 0.0487(11) Uani 1 1 d . . . . .
C28 C 1.0396(2) 0.3031(4) 0.91445(18) 0.0576(13) Uani 1 1 d . . . . .
C29 C 1.0881(3) 0.3021(5) 0.9556(2) 0.0769(18) Uani 1 1 d . . . . .
C30 C 1.1105(3) 0.2171(5) 0.9746(2) 0.086(2) Uani 1 1 d . . . . .
H30 H 1.144250 0.213517 1.003118 0.103 Uiso 1 1 calc R U . . .
C31 C 1.0844(3) 0.1412(5) 0.9527(2) 0.0778(19) Uani 1 1 d . . . . .
H31 H 1.100159 0.085542 0.966741 0.093 Uiso 1 1 calc R U . . .
C32 C 1.0346(2) 0.1405(4) 0.90968(18) 0.0619(14) Uani 1 1 d . . . . .
H32 H 1.016671 0.086548 0.894674 0.074 Uiso 1 1 calc R U . . .
C33 C 1.0142(2) 0.2228(3) 0.89132(17) 0.0519(12) Uani 1 1 d . . . . .
C34 C 0.96945(19) 0.2780(3) 0.85237(16) 0.0433(10) Uani 1 1 d . . . . .
C35 C 0.97543(17) 0.1911(3) 0.72277(17) 0.0444(11) Uani 1 1 d . . . . .
C36 C 0.98949(19) 0.2913(3) 0.72532(18) 0.0495(11) Uani 1 1 d . . . . .
H36A H 0.959161 0.322202 0.699126 0.074 Uiso 1 1 calc R U . . .
H36B H 1.029373 0.300640 0.722241 0.074 Uiso 1 1 calc R U . . .
H36C H 0.988936 0.315036 0.756219 0.074 Uiso 1 1 calc R U . . .
C37 C 1.02262(19) 0.1442(4) 0.76493(19) 0.0600(14) Uani 1 1 d . . . . .
H37A H 1.018756 0.165231 0.795342 0.090 Uiso 1 1 calc R U . . .
H37B H 1.063027 0.157987 0.764022 0.090 Uiso 1 1 calc R U . . .
H37C H 1.016122 0.079402 0.762241 0.090 Uiso 1 1 calc R U . . .
C38 C 0.9797(2) 0.1564(4) 0.67533(19) 0.0615(14) Uani 1 1 d . . . . .
H38A H 0.975317 0.091256 0.674168 0.092 Uiso 1 1 calc R U . . .
H38B H 1.018965 0.172526 0.672630 0.092 Uiso 1 1 calc R U . . .
H38C H 0.947708 0.183205 0.648646 0.092 Uiso 1 1 calc R U . . .
C39 C 0.86782(19) 0.0580(3) 0.70810(19) 0.0492(12) Uani 1 1 d . . . . .
C40 C 0.9135(2) -0.0144(3) 0.7335(2) 0.0648(15) Uani 1 1 d . . . . .
H40A H 0.947239 -0.014016 0.720777 0.097 Uiso 1 1 calc R U . . .
H40B H 0.893930 -0.073105 0.727855 0.097 Uiso 1 1 calc R U . . .
H40C H 0.928439 -0.002257 0.768104 0.097 Uiso 1 1 calc R U . . .
C41 C 0.8479(2) 0.0442(3) 0.6535(2) 0.0658(15) Uani 1 1 d . . . . .
H41A H 0.818169 0.089883 0.637654 0.099 Uiso 1 1 calc R U . . .
H41B H 0.829824 -0.015248 0.645571 0.099 Uiso 1 1 calc R U . . .
H41C H 0.882826 0.049116 0.642385 0.099 Uiso 1 1 calc R U . . .
C42 C 0.8123(2) 0.0497(3) 0.7247(2) 0.0605(14) Uani 1 1 d . . . . .
H42A H 0.825250 0.047338 0.759915 0.091 Uiso 1 1 calc R U . . .
H42B H 0.790332 -0.005146 0.711509 0.091 Uiso 1 1 calc R U . . .
H42C H 0.786019 0.101481 0.713409 0.091 Uiso 1 1 calc R U . . .
Au2 Au 0.64763(2) 0.28938(2) 0.78172(2) 0.03372(5) Uani 1 1 d . . . . .
Cl3 Cl 0.39015(6) 0.40844(11) 0.45801(5) 0.0743(4) Uani 1 1 d . . . . .
Cl4 Cl 1.00451(6) 0.11043(14) 1.03700(6) 0.0937(6) Uani 1 1 d . . . . .
P3 P 0.58178(4) 0.19196(7) 0.72922(4) 0.0317(2) Uani 1 1 d . . . . .
P4 P 0.70845(4) 0.38715(6) 0.83745(4) 0.0293(2) Uani 1 1 d . . . . .
C51 C 0.58954(18) 0.1964(3) 0.66908(15) 0.0374(9) Uani 1 1 d . . . . .
H51A H 0.632525 0.187297 0.672652 0.045 Uiso 1 1 calc R U . . .
H51B H 0.567014 0.145313 0.650290 0.045 Uiso 1 1 calc R U . . .
C52 C 0.56868(17) 0.2801(3) 0.64002(16) 0.0374(9) Uani 1 1 d . . . . .
C53 C 0.59639(18) 0.3643(3) 0.65521(17) 0.0438(11) Uani 1 1 d . . . . .
H53 H 0.628346 0.368148 0.684824 0.053 Uiso 1 1 calc R U . . .
C54 C 0.5779(2) 0.4408(3) 0.62783(19) 0.0530(12) Uani 1 1 d . . . . .
H54 H 0.597078 0.495822 0.639803 0.064 Uiso 1 1 calc R U . . .
C55 C 0.53174(19) 0.4405(3) 0.58290(19) 0.0507(12) Uani 1 1 d . . . . .
H55 H 0.519399 0.493043 0.564169 0.061 Uiso 1 1 calc R U . . .
C56 C 0.50656(18) 0.3601(3) 0.56865(17) 0.0443(11) Uani 1 1 d . . . . .
C57 C 0.4596(2) 0.3080(3) 0.53136(17) 0.0475(11) Uani 1 1 d . . . . .
C58 C 0.4128(2) 0.3098(4) 0.48995(18) 0.0545(13) Uani 1 1 d . . . . .
C59 C 0.3819(3) 0.2301(4) 0.47477(18) 0.0658(15) Uani 1 1 d . . . . .
H59 H 0.348950 0.229052 0.445721 0.079 Uiso 1 1 calc R U . . .
C60 C 0.3983(3) 0.1530(4) 0.5010(2) 0.0693(16) Uani 1 1 d . . . . .
H60 H 0.376472 0.099533 0.489607 0.083 Uiso 1 1 calc R U . . .
C61 C 0.4472(2) 0.1511(4) 0.54483(19) 0.0615(14) Uani 1 1 d . . . . .
H61 H 0.458370 0.098009 0.563257 0.074 Uiso 1 1 calc R U . . .
C62 C 0.4769(2) 0.2289(3) 0.55886(17) 0.0465(11) Uani 1 1 d . . . . .
C63 C 0.52448(19) 0.2808(3) 0.59653(16) 0.0407(10) Uani 1 1 d . . . . .
C64 C 0.50182(16) 0.2189(3) 0.72306(15) 0.0364(9) Uani 1 1 d . . . . .
C65 C 0.49489(17) 0.3214(3) 0.72010(17) 0.0451(11) Uani 1 1 d . . . . .
H65A H 0.521406 0.348310 0.749771 0.068 Uiso 1 1 calc R U . . .
H65B H 0.453054 0.337390 0.715951 0.068 Uiso 1 1 calc R U . . .
H65C H 0.505808 0.343630 0.692679 0.068 Uiso 1 1 calc R U . . .
C66 C 0.45680(17) 0.1785(3) 0.67756(15) 0.0419(10) Uani 1 1 d . . . . .
H66A H 0.463861 0.203740 0.649108 0.063 Uiso 1 1 calc R U . . .
H66B H 0.415708 0.192417 0.676714 0.063 Uiso 1 1 calc R U . . .
H66C H 0.462123 0.113471 0.677833 0.063 Uiso 1 1 calc R U . . .
C67 C 0.48760(19) 0.1874(3) 0.76769(16) 0.0489(11) Uani 1 1 d . . . . .
H67A H 0.487404 0.121950 0.768533 0.073 Uiso 1 1 calc R U . . .
H67B H 0.448011 0.210034 0.766572 0.073 Uiso 1 1 calc R U . . .
H67C H 0.518285 0.210187 0.796556 0.073 Uiso 1 1 calc R U . . .
C68 C 0.60428(18) 0.0737(3) 0.74816(15) 0.0387(9) Uani 1 1 d . . . . .
C69 C 0.5583(2) 0.0044(3) 0.72011(17) 0.0503(12) Uani 1 1 d . . . . .
H69A H 0.521254 0.010279 0.728358 0.075 Uiso 1 1 calc R U . . .
H69B H 0.574865 -0.055824 0.728457 0.075 Uiso 1 1 calc R U . . .
H69C H 0.549368 0.014275 0.685567 0.075 Uiso 1 1 calc R U . . .
C70 C 0.6156(2) 0.0625(3) 0.80200(16) 0.0515(12) Uani 1 1 d . . . . .
H70A H 0.644458 0.107776 0.819682 0.077 Uiso 1 1 calc R U . . .
H70B H 0.631949 0.002770 0.812080 0.077 Uiso 1 1 calc R U . . .
H70C H 0.577665 0.069824 0.808766 0.077 Uiso 1 1 calc R U . . .
C71 C 0.66425(19) 0.0569(3) 0.73899(18) 0.0475(11) Uani 1 1 d . . . . .
H71A H 0.656985 0.051892 0.704352 0.071 Uiso 1 1 calc R U . . .
H71B H 0.682211 0.001255 0.754841 0.071 Uiso 1 1 calc R U . . .
H71C H 0.691750 0.106772 0.751945 0.071 Uiso 1 1 calc R U . . .
C72 C 0.78881(15) 0.3608(3) 0.85005(15) 0.0326(8) Uani 1 1 d . . . . .
H72A H 0.797822 0.366347 0.819531 0.039 Uiso 1 1 calc R U . . .
H72B H 0.812560 0.407238 0.872084 0.039 Uiso 1 1 calc R U . . .
C73 C 0.81125(16) 0.2713(3) 0.87138(15) 0.0341(9) Uani 1 1 d . . . . .
C74 C 0.78802(18) 0.1896(3) 0.84828(16) 0.0395(10) Uani 1 1 d . . . . .
H74 H 0.755399 0.191862 0.819014 0.047 Uiso 1 1 calc R U . . .
C75 C 0.81056(19) 0.1071(3) 0.86630(17) 0.0460(11) Uani 1 1 d . . . . .
H75 H 0.792555 0.054752 0.849377 0.055 Uiso 1 1 calc R U . . .
C76 C 0.8596(2) 0.0980(3) 0.90914(18) 0.0506(12) Uani 1 1 d . . . . .
H76 H 0.875276 0.041418 0.921822 0.061 Uiso 1 1 calc R U . . .
C77 C 0.88258(17) 0.1757(3) 0.93075(16) 0.0430(10) Uani 1 1 d . . . . .
C78 C 0.92882(19) 0.2213(4) 0.97175(17) 0.0509(12) Uani 1 1 d . . . . .
C79 C 0.9762(2) 0.2136(4) 1.0137(2) 0.0657(16) Uani 1 1 d . . . . .
C80 C 0.9996(3) 0.2944(6) 1.0375(2) 0.084(2) Uani 1 1 d . . . . .
H80 H 1.032221 0.291930 1.066794 0.101 Uiso 1 1 calc R U . . .
C81 C 0.9767(2) 0.3754(5) 1.0198(2) 0.0789(19) Uani 1 1 d . . . . .
H81 H 0.994021 0.427752 1.037044 0.095 Uiso 1 1 calc R U . . .
C82 C 0.9277(2) 0.3845(4) 0.97629(18) 0.0585(13) Uani 1 1 d . . . . .
H82 H 0.911817 0.441118 0.963796 0.070 Uiso 1 1 calc R U . . .
C83 C 0.90539(18) 0.3069(3) 0.95398(16) 0.0466(11) Uani 1 1 d . . . . .
C84 C 0.85889(17) 0.2606(3) 0.91280(15) 0.0372(9) Uani 1 1 d . . . . .
C85 C 0.69310(19) 0.3830(3) 0.89612(16) 0.0410(10) Uani 1 1 d . . . . .
C86 C 0.7438(2) 0.4236(3) 0.93778(16) 0.0528(12) Uani 1 1 d . . . . .
H86A H 0.781331 0.391416 0.941504 0.079 Uiso 1 1 calc R U . . .
H86B H 0.733602 0.418713 0.967479 0.079 Uiso 1 1 calc R U . . .
H86C H 0.748789 0.486760 0.931014 0.079 Uiso 1 1 calc R U . . .
C87 C 0.6856(2) 0.2837(3) 0.90720(18) 0.0509(12) Uani 1 1 d . . . . .
H87A H 0.652165 0.257851 0.881269 0.076 Uiso 1 1 calc R U . . .
H87B H 0.677075 0.278981 0.937607 0.076 Uiso 1 1 calc R U . . .
H87C H 0.722732 0.251263 0.909756 0.076 Uiso 1 1 calc R U . . .
C88 C 0.6331(2) 0.4300(4) 0.89122(19) 0.0574(13) Uani 1 1 d . . . . .
H88A H 0.636744 0.494024 0.885592 0.086 Uiso 1 1 calc R U . . .
H88B H 0.623095 0.421732 0.920827 0.086 Uiso 1 1 calc R U . . .
H88C H 0.601120 0.404247 0.864108 0.086 Uiso 1 1 calc R U . . .
C89 C 0.70108(17) 0.5029(3) 0.81176(15) 0.0347(9) Uani 1 1 d . . . . .
C90 C 0.7354(2) 0.5054(3) 0.77511(16) 0.0429(10) Uani 1 1 d . . . . .
H90A H 0.778807 0.503112 0.792180 0.064 Uiso 1 1 calc R U . . .
H90B H 0.725647 0.560730 0.756365 0.064 Uiso 1 1 calc R U . . .
H90C H 0.723684 0.453887 0.753484 0.064 Uiso 1 1 calc R U . . .
C91 C 0.63481(19) 0.5202(3) 0.78364(17) 0.0483(11) Uani 1 1 d . . . . .
H91A H 0.621454 0.478477 0.756581 0.072 Uiso 1 1 calc R U . . .
H91B H 0.630016 0.581723 0.771496 0.072 Uiso 1 1 calc R U . . .
H91C H 0.610529 0.511611 0.804832 0.072 Uiso 1 1 calc R U . . .
C92 C 0.7254(2) 0.5767(3) 0.84856(17) 0.0487(11) Uani 1 1 d . . . . .
H92A H 0.701463 0.579541 0.870327 0.073 Uiso 1 1 calc R U . . .
H92B H 0.722918 0.634099 0.831962 0.073 Uiso 1 1 calc R U . . .
H92C H 0.767443 0.564004 0.867068 0.073 Uiso 1 1 calc R U . . .
Cl5 Cl 0.74592(4) 0.28042(6) 0.72540(3) 0.0336(2) Uani 1 1 d . . . . .
Cl6 Cl 0.32129(5) 0.30935(8) 0.71032(4) 0.0495(3) Uani 1 1 d . . . . .
Cl7 Cl 0.37966(9) 0.40817(14) 0.59632(7) 0.1016(6) Uani 1 1 d . . . . .
Cl8 Cl 0.29734(11) 0.26480(15) 0.55860(9) 0.1199(7) Uani 1 1 d . . . . .
Cl9 Cl 0.25252(11) 0.43448(17) 0.57750(9) 0.1405(10) Uani 1 1 d . . . . .
C43 C 0.3117(2) 0.3601(4) 0.5956(2) 0.0669(15) Uani 1 1 d . . . . .
H43 H 0.315987 0.340480 0.629030 0.080 Uiso 1 1 calc R U . . .
Cl10 Cl 0.1642(4) 0.2651(8) 0.60321(16) 0.106(3) Uani 0.548(10) 1 d D U P A 1
Cl11 Cl 0.1412(3) 0.1842(3) 0.6811(3) 0.1023(19) Uani 0.548(10) 1 d D U P A 1
Cl12 Cl 0.1346(8) 0.3743(7) 0.6736(5) 0.097(3) Uani 0.548(10) 1 d D U P A 1
Cl13 Cl 0.1330(11) 0.3800(9) 0.6577(7) 0.106(3) Uani 0.452(10) 1 d D U P A 2
Cl14 Cl 0.1606(3) 0.2081(6) 0.7071(3) 0.115(2) Uani 0.452(10) 1 d D U P A 2
Cl15 Cl 0.1537(5) 0.2309(9) 0.6074(2) 0.120(3) Uani 0.452(10) 1 d D U P A 2
C44 C 0.17245(19) 0.27947(19) 0.66407(12) 0.0595(14) Uani 1 1 d D . . . .
H441 H 0.216106 0.283793 0.683265 0.071 Uiso 0.548(10) 1 calc R U P A 1
H442 H 0.216323 0.294170 0.674521 0.071 Uiso 0.452(10) 1 calc R U P A 2
Cl16 Cl 0.3420(3) 0.3723(4) 0.8494(2) 0.0817(16) Uani 0.572(10) 1 d D U P B 1
Cl17 Cl 0.3401(9) 0.1922(8) 0.8367(10) 0.079(3) Uani 0.572(10) 1 d D U P B 1
Cl18 Cl 0.2287(2) 0.2798(4) 0.8274(3) 0.1031(17) Uani 0.572(10) 1 d D U P B 1
Cl19 Cl 0.21944(18) 0.2673(6) 0.7988(4) 0.110(2) Uani 0.428(10) 1 d D U P B 2
Cl20 Cl 0.3162(5) 0.3810(5) 0.8523(3) 0.092(2) Uani 0.428(10) 1 d D U P B 2
Cl21 Cl 0.3334(13) 0.1848(11) 0.8305(14) 0.083(3) Uani 0.428(10) 1 d D U P B 2
C45 C 0.29673(12) 0.28756(18) 0.81485(17) 0.0613(14) Uani 1 1 d D . . . .
H451 H 0.289726 0.296424 0.779762 0.074 Uiso 0.572(10) 1 calc R U P B 1
H452 H 0.303792 0.305660 0.784383 0.074 Uiso 0.428(10) 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 0.0033 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0866
1 0 0 0.1100
-1 0 0 0.0695
0 1 5 0.0858
0 0 -1 0.0997
-2 -5 0 0.0860
1 5 -1 0.0747
1 -5 1 0.0799
-1 0 1 0.0834
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 P2 169.04(4) . . ?
C1 P1 C14 106.13(19) . . ?
C1 P1 C18 103.82(18) . . ?
C14 P1 C18 112.7(2) . . ?
C1 P1 Au1 112.50(13) . . ?
C14 P1 Au1 112.13(16) . . ?
C18 P1 Au1 109.28(14) . . ?
C22 P2 C35 108.3(2) . . ?
C22 P2 C39 102.9(2) . . ?
C35 P2 C39 113.3(2) . . ?
C22 P2 Au1 113.13(14) . . ?
C35 P2 Au1 109.92(15) . . ?
C39 P2 Au1 109.13(15) . . ?
C2 C1 P1 116.6(3) . . ?
C2 C1 H1A 108.1 . . ?
P1 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
P1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C13 C2 C3 114.1(4) . . ?
C13 C2 C1 124.6(4) . . ?
C3 C2 C1 121.1(3) . . ?
C4 C3 C2 123.1(4) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 121.9(4) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 115.1(4) . . ?
C6 C5 H5 122.5 . . ?
C4 C5 H5 122.5 . . ?
C5 C6 C13 123.1(4) . . ?
C5 C6 C7 146.6(4) . . ?
C13 C6 C7 90.2(3) . . ?
C8 C7 C12 121.7(4) . . ?
C8 C7 C6 147.6(4) . . ?
C12 C7 C6 90.7(3) . . ?
C7 C8 C9 117.4(5) . . ?
C7 C8 Cl1 121.4(4) . . ?
C9 C8 Cl1 121.3(4) . . ?
C10 C9 C8 120.7(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 122.9(5) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C12 C11 C10 115.0(5) . . ?
C12 C11 H11 122.5 . . ?
C10 C11 H11 122.5 . . ?
C11 C12 C7 122.3(4) . . ?
C11 C12 C13 148.3(4) . . ?
C7 C12 C13 89.3(3) . . ?
C2 C13 C6 122.7(4) . . ?
C2 C13 C12 147.5(4) . . ?
C6 C13 C12 89.8(3) . . ?
C15 C14 C16 109.3(4) . . ?
C15 C14 C17 109.9(4) . . ?
C16 C14 C17 107.7(4) . . ?
C15 C14 P1 112.9(3) . . ?
C16 C14 P1 107.7(3) . . ?
C17 C14 P1 109.1(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C20 109.3(4) . . ?
C21 C18 C19 109.6(4) . . ?
C20 C18 C19 106.9(4) . . ?
C21 C18 P1 114.8(3) . . ?
C20 C18 P1 106.3(3) . . ?
C19 C18 P1 109.5(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 P2 116.8(3) . . ?
C23 C22 H22A 108.1 . . ?
P2 C22 H22A 108.1 . . ?
C23 C22 H22B 108.1 . . ?
P2 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C34 C23 C24 114.4(4) . . ?
C34 C23 C22 123.2(4) . . ?
C24 C23 C22 122.4(4) . . ?
C25 C24 C23 122.5(4) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 122.0(4) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C27 C26 C25 115.2(4) . . ?
C27 C26 H26 122.4 . . ?
C25 C26 H26 122.4 . . ?
C26 C27 C34 122.8(4) . . ?
C26 C27 C28 148.1(5) . . ?
C34 C27 C28 89.1(4) . . ?
C29 C28 C33 121.2(5) . . ?
C29 C28 C27 147.8(6) . . ?
C33 C28 C27 91.0(4) . . ?
C28 C29 C30 117.1(6) . . ?
C28 C29 Cl2 121.6(5) . . ?
C30 C29 Cl2 121.3(5) . . ?
C31 C30 C29 120.7(6) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 123.3(6) . . ?
C30 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C33 C32 C31 115.3(6) . . ?
C33 C32 H32 122.3 . . ?
C31 C32 H32 122.3 . . ?
C32 C33 C28 122.4(5) . . ?
C32 C33 C34 148.6(5) . . ?
C28 C33 C34 89.0(4) . . ?
C23 C34 C27 123.2(4) . . ?
C23 C34 C33 145.9(4) . . ?
C27 C34 C33 90.9(4) . . ?
C38 C35 C36 107.5(4) . . ?
C38 C35 C37 109.8(4) . . ?
C36 C35 C37 108.6(4) . . ?
C38 C35 P2 108.8(3) . . ?
C36 C35 P2 108.6(3) . . ?
C37 C35 P2 113.3(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C39 C40 110.1(4) . . ?
C41 C39 C42 108.6(4) . . ?
C40 C39 C42 108.5(4) . . ?
C41 C39 P2 109.6(3) . . ?
C40 C39 P2 113.7(3) . . ?
C42 C39 P2 106.2(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P4 Au2 P3 175.68(4) . . ?
C51 P3 C64 107.94(19) . . ?
C51 P3 C68 102.33(19) . . ?
C64 P3 C68 114.12(18) . . ?
C51 P3 Au2 111.51(14) . . ?
C64 P3 Au2 111.25(14) . . ?
C68 P3 Au2 109.38(13) . . ?
C72 P4 C89 103.50(17) . . ?
C72 P4 C85 107.28(19) . . ?
C89 P4 C85 112.42(19) . . ?
C72 P4 Au2 111.37(13) . . ?
C89 P4 Au2 110.04(14) . . ?
C85 P4 Au2 111.90(14) . . ?
C52 C51 P3 117.4(3) . . ?
C52 C51 H51A 107.9 . . ?
P3 C51 H51A 107.9 . . ?
C52 C51 H51B 107.9 . . ?
P3 C51 H51B 107.9 . . ?
H51A C51 H51B 107.2 . . ?
C63 C52 C53 114.9(4) . . ?
C63 C52 C51 123.3(4) . . ?
C53 C52 C51 121.8(4) . . ?
C54 C53 C52 121.5(4) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C55 122.9(5) . . ?
C53 C54 H54 118.6 . . ?
C55 C54 H54 118.6 . . ?
C56 C55 C54 114.9(4) . . ?
C56 C55 H55 122.5 . . ?
C54 C55 H55 122.5 . . ?
C55 C56 C63 123.1(4) . . ?
C55 C56 C57 146.9(4) . . ?
C63 C56 C57 90.0(4) . . ?
C58 C57 C62 122.0(5) . . ?
C58 C57 C56 147.3(5) . . ?
C62 C57 C56 90.5(4) . . ?
C57 C58 C59 117.3(5) . . ?
C57 C58 Cl3 121.4(5) . . ?
C59 C58 Cl3 121.2(4) . . ?
C60 C59 C58 121.2(5) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C59 C60 C61 121.5(6) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 H60 119.2 . . ?
C62 C61 C60 116.5(5) . . ?
C62 C61 H61 121.7 . . ?
C60 C61 H61 121.7 . . ?
C61 C62 C57 121.4(5) . . ?
C61 C62 C63 148.7(5) . . ?
C57 C62 C63 89.8(4) . . ?
C52 C63 C56 122.7(4) . . ?
C52 C63 C62 147.5(4) . . ?
C56 C63 C62 89.7(4) . . ?
C67 C64 C66 110.3(3) . . ?
C67 C64 C65 107.8(4) . . ?
C66 C64 C65 108.2(3) . . ?
C67 C64 P3 110.0(3) . . ?
C66 C64 P3 112.7(3) . . ?
C65 C64 P3 107.7(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C70 C68 C69 109.9(4) . . ?
C70 C68 C71 107.5(4) . . ?
C69 C68 C71 108.7(4) . . ?
C70 C68 P3 110.4(3) . . ?
C69 C68 P3 113.3(3) . . ?
C71 C68 P3 106.7(3) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 P4 118.2(3) . . ?
C73 C72 H72A 107.8 . . ?
P4 C72 H72A 107.8 . . ?
C73 C72 H72B 107.8 . . ?
P4 C72 H72B 107.8 . . ?
H72A C72 H72B 107.1 . . ?
C84 C73 C74 113.7(4) . . ?
C84 C73 C72 123.5(4) . . ?
C74 C73 C72 122.7(4) . . ?
C75 C74 C73 123.1(4) . . ?
C75 C74 H74 118.4 . . ?
C73 C74 H74 118.4 . . ?
C74 C75 C76 122.0(4) . . ?
C74 C75 H75 119.0 . . ?
C76 C75 H75 119.0 . . ?
C77 C76 C75 115.1(4) . . ?
C77 C76 H76 122.4 . . ?
C75 C76 H76 122.4 . . ?
C76 C77 C84 123.1(4) . . ?
C76 C77 C78 147.7(4) . . ?
C84 C77 C78 89.2(4) . . ?
C79 C78 C83 120.7(5) . . ?
C79 C78 C77 148.1(5) . . ?
C83 C78 C77 91.2(4) . . ?
C78 C79 C80 116.4(5) . . ?
C78 C79 Cl4 121.8(5) . . ?
C80 C79 Cl4 121.8(4) . . ?
C81 C80 C79 121.9(5) . . ?
C81 C80 H80 119.0 . . ?
C79 C80 H80 119.0 . . ?
C80 C81 C82 122.3(6) . . ?
C80 C81 H81 118.8 . . ?
C82 C81 H81 118.8 . . ?
C83 C82 C81 115.3(6) . . ?
C83 C82 H82 122.4 . . ?
C81 C82 H82 122.4 . . ?
C82 C83 C78 123.4(4) . . ?
C82 C83 C84 148.0(5) . . ?
C78 C83 C84 88.6(4) . . ?
C73 C84 C77 123.0(4) . . ?
C73 C84 C83 146.0(4) . . ?
C77 C84 C83 91.0(4) . . ?
C86 C85 C88 110.2(4) . . ?
C86 C85 C87 109.0(4) . . ?
C88 C85 C87 107.2(4) . . ?
C86 C85 P4 113.1(3) . . ?
C88 C85 P4 110.0(3) . . ?
C87 C85 P4 107.2(3) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C92 C89 C91 110.1(3) . . ?
C92 C89 C90 108.6(3) . . ?
C91 C89 C90 106.8(4) . . ?
C92 C89 P4 114.8(3) . . ?
C91 C89 P4 108.7(3) . . ?
C90 C89 P4 107.7(3) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Cl9 C43 Cl7 112.4(3) . . ?
Cl9 C43 Cl8 111.0(3) . . ?
Cl7 C43 Cl8 109.5(3) . . ?
Cl9 C43 H43 107.9 . . ?
Cl7 C43 H43 107.9 . . ?
Cl8 C43 H43 107.9 . . ?
Cl15 C44 Cl13 107.3(8) . . ?
Cl15 C44 Cl14 112.9(5) . . ?
Cl13 C44 Cl14 113.7(7) . . ?
Cl12 C44 Cl11 109.5(6) . . ?
Cl12 C44 Cl10 111.7(6) . . ?
Cl11 C44 Cl10 106.0(4) . . ?
Cl12 C44 H441 109.8 . . ?
Cl11 C44 H441 109.8 . . ?
Cl10 C44 H441 109.8 . . ?
Cl15 C44 H442 107.6 . . ?
Cl13 C44 H442 107.6 . . ?
Cl14 C44 H442 107.6 . . ?
Cl20 C45 Cl19 110.2(4) . . ?
Cl20 C45 Cl21 122.1(13) . . ?
Cl19 C45 Cl21 107.4(11) . . ?
Cl17 C45 Cl16 101.8(8) . . ?
Cl17 C45 Cl18 109.2(9) . . ?
Cl16 C45 Cl18 110.4(3) . . ?
Cl17 C45 H451 111.6 . . ?
Cl16 C45 H451 111.6 . . ?
Cl18 C45 H451 111.6 . . ?
Cl20 C45 H452 105.3 . . ?
Cl19 C45 H452 105.3 . . ?
Cl21 C45 H452 105.3 . . ?
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 2.3090(11) . ?
Au1 P2 2.3117(11) . ?
Cl1 C8 1.744(5) . ?
Cl2 C29 1.741(7) . ?
P1 C1 1.839(4) . ?
P1 C14 1.872(4) . ?
P1 C18 1.875(4) . ?
P2 C22 1.843(5) . ?
P2 C35 1.867(4) . ?
P2 C39 1.887(4) . ?
C1 C2 1.505(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C13 1.369(5) . ?
C2 C3 1.422(6) . ?
C3 C4 1.380(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.358(6) . ?
C5 H5 0.9500 . ?
C6 C13 1.422(6) . ?
C6 C7 1.491(6) . ?
C7 C8 1.354(6) . ?
C7 C12 1.422(6) . ?
C8 C9 1.394(7) . ?
C9 C10 1.374(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.423(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.354(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.513(6) . ?
C14 C15 1.523(7) . ?
C14 C16 1.530(7) . ?
C14 C17 1.539(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C21 1.520(6) . ?
C18 C20 1.537(6) . ?
C18 C19 1.537(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.513(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C34 1.362(6) . ?
C23 C24 1.416(6) . ?
C24 C25 1.377(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.420(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.348(7) . ?
C26 H26 0.9500 . ?
C27 C34 1.413(6) . ?
C27 C28 1.521(7) . ?
C28 C29 1.367(7) . ?
C28 C33 1.414(7) . ?
C29 C30 1.421(9) . ?
C30 C31 1.351(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.418(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.367(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.524(6) . ?
C35 C38 1.523(7) . ?
C35 C36 1.530(6) . ?
C35 C37 1.540(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.535(7) . ?
C39 C40 1.538(6) . ?
C39 C42 1.539(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Au2 P4 2.3136(10) . ?
Au2 P3 2.3143(10) . ?
Cl3 C58 1.737(5) . ?
Cl4 C79 1.732(6) . ?
P3 C51 1.837(4) . ?
P3 C64 1.872(4) . ?
P3 C68 1.879(4) . ?
P4 C72 1.845(4) . ?
P4 C89 1.874(4) . ?
P4 C85 1.874(4) . ?
C51 C52 1.506(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C63 1.362(6) . ?
C52 C53 1.421(6) . ?
C53 C54 1.386(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.412(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.346(7) . ?
C55 H55 0.9500 . ?
C56 C63 1.426(6) . ?
C56 C57 1.497(7) . ?
C57 C58 1.352(7) . ?
C57 C62 1.418(6) . ?
C58 C59 1.393(8) . ?
C59 C60 1.371(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.423(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.350(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.510(7) . ?
C64 C67 1.529(6) . ?
C64 C66 1.536(5) . ?
C64 C65 1.541(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C70 1.528(6) . ?
C68 C69 1.532(6) . ?
C68 C71 1.538(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.500(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C84 1.371(5) . ?
C73 C74 1.419(6) . ?
C74 C75 1.380(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.412(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.350(7) . ?
C76 H76 0.9500 . ?
C77 C84 1.419(6) . ?
C77 C78 1.501(7) . ?
C78 C79 1.373(7) . ?
C78 C83 1.424(7) . ?
C79 C80 1.416(9) . ?
C80 C81 1.359(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.425(7) . ?
C81 H81 0.9500 . ?
C82 C83 1.354(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.511(6) . ?
C85 C86 1.531(6) . ?
C85 C88 1.540(6) . ?
C85 C87 1.543(6) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C92 1.523(6) . ?
C89 C91 1.530(5) . ?
C89 C90 1.542(6) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
Cl7 C43 1.745(6) . ?
Cl8 C43 1.759(6) . ?
Cl9 C43 1.724(6) . ?
C43 H43 1.0000 . ?
Cl10 C44 1.750(4) . ?
Cl11 C44 1.749(3) . ?
Cl12 C44 1.743(4) . ?
Cl13 C44 1.744(4) . ?
Cl14 C44 1.745(4) . ?
Cl15 C44 1.740(4) . ?
C44 H441 1.0000 . ?
C44 H442 1.0000 . ?
Cl16 C45 1.752(3) . ?
Cl17 C45 1.749(4) . ?
Cl18 C45 1.756(4) . ?
Cl19 C45 1.748(4) . ?
Cl20 C45 1.746(4) . ?
Cl21 C45 1.749(4) . ?
C45 H451 1.0000 . ?
C45 H452 1.0000 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 P1 C1 C2 62.6(4) . . . . ?
C18 P1 C1 C2 -178.4(3) . . . . ?
Au1 P1 C1 C2 -60.4(3) . . . . ?
P1 C1 C2 C13 -124.0(4) . . . . ?
P1 C1 C2 C3 61.2(4) . . . . ?
C13 C2 C3 C4 0.3(6) . . . . ?
C1 C2 C3 C4 175.6(4) . . . . ?
C2 C3 C4 C5 -1.7(7) . . . . ?
C3 C4 C5 C6 1.4(6) . . . . ?
C4 C5 C6 C13 0.2(6) . . . . ?
C4 C5 C6 C7 179.9(6) . . . . ?
C5 C6 C7 C8 -2.0(12) . . . . ?
C13 C6 C7 C8 177.7(6) . . . . ?
C5 C6 C7 C12 -179.6(7) . . . . ?
C13 C6 C7 C12 0.1(3) . . . . ?
C12 C7 C8 C9 0.7(6) . . . . ?
C6 C7 C8 C9 -176.5(6) . . . . ?
C12 C7 C8 Cl1 179.7(3) . . . . ?
C6 C7 C8 Cl1 2.5(9) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
Cl1 C8 C9 C10 -179.4(4) . . . . ?
C8 C9 C10 C11 0.0(8) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C10 C11 C12 C7 0.1(6) . . . . ?
C10 C11 C12 C13 176.4(6) . . . . ?
C8 C7 C12 C11 -0.6(6) . . . . ?
C6 C7 C12 C11 177.9(4) . . . . ?
C8 C7 C12 C13 -178.6(4) . . . . ?
C6 C7 C12 C13 -0.1(3) . . . . ?
C3 C2 C13 C6 1.2(5) . . . . ?
C1 C2 C13 C6 -173.9(3) . . . . ?
C3 C2 C13 C12 178.8(5) . . . . ?
C1 C2 C13 C12 3.7(9) . . . . ?
C5 C6 C13 C2 -1.6(6) . . . . ?
C7 C6 C13 C2 178.6(4) . . . . ?
C5 C6 C13 C12 179.7(4) . . . . ?
C7 C6 C13 C12 -0.1(3) . . . . ?
C11 C12 C13 C2 5.3(12) . . . . ?
C7 C12 C13 C2 -177.8(6) . . . . ?
C11 C12 C13 C6 -176.8(7) . . . . ?
C7 C12 C13 C6 0.1(3) . . . . ?
C1 P1 C14 C15 39.2(4) . . . . ?
C18 P1 C14 C15 -73.8(4) . . . . ?
Au1 P1 C14 C15 162.4(3) . . . . ?
C1 P1 C14 C16 -81.6(3) . . . . ?
C18 P1 C14 C16 165.4(3) . . . . ?
Au1 P1 C14 C16 41.6(3) . . . . ?
C1 P1 C14 C17 161.7(4) . . . . ?
C18 P1 C14 C17 48.7(4) . . . . ?
Au1 P1 C14 C17 -75.1(4) . . . . ?
C1 P1 C18 C21 -71.3(3) . . . . ?
C14 P1 C18 C21 43.1(4) . . . . ?
Au1 P1 C18 C21 168.5(3) . . . . ?
C1 P1 C18 C20 49.7(3) . . . . ?
C14 P1 C18 C20 164.1(3) . . . . ?
Au1 P1 C18 C20 -70.5(3) . . . . ?
C1 P1 C18 C19 164.9(3) . . . . ?
C14 P1 C18 C19 -80.7(3) . . . . ?
Au1 P1 C18 C19 44.7(3) . . . . ?
C35 P2 C22 C23 54.1(4) . . . . ?
C39 P2 C22 C23 174.4(3) . . . . ?
Au1 P2 C22 C23 -68.0(3) . . . . ?
P2 C22 C23 C34 -121.8(4) . . . . ?
P2 C22 C23 C24 61.7(5) . . . . ?
C34 C23 C24 C25 1.6(6) . . . . ?
C22 C23 C24 C25 178.4(4) . . . . ?
C23 C24 C25 C26 -0.1(7) . . . . ?
C24 C25 C26 C27 0.0(7) . . . . ?
C25 C26 C27 C34 -1.5(7) . . . . ?
C25 C26 C27 C28 -177.4(7) . . . . ?
C26 C27 C28 C29 -5.9(15) . . . . ?
C34 C27 C28 C29 177.6(9) . . . . ?
C26 C27 C28 C33 175.7(8) . . . . ?
C34 C27 C28 C33 -0.9(4) . . . . ?
C33 C28 C29 C30 -1.8(9) . . . . ?
C27 C28 C29 C30 180.0(7) . . . . ?
C33 C28 C29 Cl2 178.3(4) . . . . ?
C27 C28 C29 Cl2 0.1(12) . . . . ?
C28 C29 C30 C31 -0.2(10) . . . . ?
Cl2 C29 C30 C31 179.7(5) . . . . ?
C29 C30 C31 C32 1.1(10) . . . . ?
C30 C31 C32 C33 0.1(9) . . . . ?
C31 C32 C33 C28 -2.1(8) . . . . ?
C31 C32 C33 C34 -179.6(7) . . . . ?
C29 C28 C33 C32 3.1(8) . . . . ?
C27 C28 C33 C32 -177.9(5) . . . . ?
C29 C28 C33 C34 -178.2(5) . . . . ?
C27 C28 C33 C34 0.8(4) . . . . ?
C24 C23 C34 C27 -3.1(6) . . . . ?
C22 C23 C34 C27 -179.9(4) . . . . ?
C24 C23 C34 C33 177.5(6) . . . . ?
C22 C23 C34 C33 0.7(9) . . . . ?
C26 C27 C34 C23 3.3(7) . . . . ?
C28 C27 C34 C23 -178.8(4) . . . . ?
C26 C27 C34 C33 -177.0(5) . . . . ?
C28 C27 C34 C33 0.8(4) . . . . ?
C32 C33 C34 C23 -3.5(14) . . . . ?
C28 C33 C34 C23 178.6(7) . . . . ?
C32 C33 C34 C27 177.0(8) . . . . ?
C28 C33 C34 C27 -0.9(4) . . . . ?
C22 P2 C35 C38 165.6(3) . . . . ?
C39 P2 C35 C38 52.1(4) . . . . ?
Au1 P2 C35 C38 -70.3(3) . . . . ?
C22 P2 C35 C36 -77.6(4) . . . . ?
C39 P2 C35 C36 168.9(3) . . . . ?
Au1 P2 C35 C36 46.5(3) . . . . ?
C22 P2 C35 C37 43.2(4) . . . . ?
C39 P2 C35 C37 -70.3(4) . . . . ?
Au1 P2 C35 C37 167.3(3) . . . . ?
C22 P2 C39 C41 163.4(3) . . . . ?
C35 P2 C39 C41 -79.8(4) . . . . ?
Au1 P2 C39 C41 43.0(3) . . . . ?
C22 P2 C39 C40 -72.9(4) . . . . ?
C35 P2 C39 C40 43.8(5) . . . . ?
Au1 P2 C39 C40 166.7(3) . . . . ?
C22 P2 C39 C42 46.4(4) . . . . ?
C35 P2 C39 C42 163.1(3) . . . . ?
Au1 P2 C39 C42 -74.0(3) . . . . ?
C64 P3 C51 C52 53.0(4) . . . . ?
C68 P3 C51 C52 173.7(3) . . . . ?
Au2 P3 C51 C52 -69.5(3) . . . . ?
P3 C51 C52 C63 -119.8(4) . . . . ?
P3 C51 C52 C53 63.6(5) . . . . ?
C63 C52 C53 C54 1.7(6) . . . . ?
C51 C52 C53 C54 178.6(4) . . . . ?
C52 C53 C54 C55 -1.5(7) . . . . ?
C53 C54 C55 C56 0.4(7) . . . . ?
C54 C55 C56 C63 0.3(6) . . . . ?
C54 C55 C56 C57 177.4(6) . . . . ?
C55 C56 C57 C58 -2.9(13) . . . . ?
C63 C56 C57 C58 174.6(7) . . . . ?
C55 C56 C57 C62 -177.4(7) . . . . ?
C63 C56 C57 C62 0.2(3) . . . . ?
C62 C57 C58 C59 -0.5(7) . . . . ?
C56 C57 C58 C59 -173.9(6) . . . . ?
C62 C57 C58 Cl3 177.2(3) . . . . ?
C56 C57 C58 Cl3 3.8(10) . . . . ?
C57 C58 C59 C60 0.4(8) . . . . ?
Cl3 C58 C59 C60 -177.4(4) . . . . ?
C58 C59 C60 C61 0.3(9) . . . . ?
C59 C60 C61 C62 -0.7(8) . . . . ?
C60 C61 C62 C57 0.6(7) . . . . ?
C60 C61 C62 C63 174.2(7) . . . . ?
C58 C57 C62 C61 0.0(7) . . . . ?
C56 C57 C62 C61 176.5(4) . . . . ?
C58 C57 C62 C63 -176.6(4) . . . . ?
C56 C57 C62 C63 -0.2(3) . . . . ?
C53 C52 C63 C56 -1.0(6) . . . . ?
C51 C52 C63 C56 -177.8(4) . . . . ?
C53 C52 C63 C62 -177.7(6) . . . . ?
C51 C52 C63 C62 5.6(9) . . . . ?
C55 C56 C63 C52 0.0(7) . . . . ?
C57 C56 C63 C52 -178.4(4) . . . . ?
C55 C56 C63 C62 178.2(4) . . . . ?
C57 C56 C63 C62 -0.2(3) . . . . ?
C61 C62 C63 C52 2.8(13) . . . . ?
C57 C62 C63 C52 177.4(7) . . . . ?
C61 C62 C63 C56 -174.3(8) . . . . ?
C57 C62 C63 C56 0.2(3) . . . . ?
C51 P3 C64 C67 161.8(3) . . . . ?
C68 P3 C64 C67 48.8(4) . . . . ?
Au2 P3 C64 C67 -75.6(3) . . . . ?
C51 P3 C64 C66 38.3(3) . . . . ?
C68 P3 C64 C66 -74.7(3) . . . . ?
Au2 P3 C64 C66 160.9(3) . . . . ?
C51 P3 C64 C65 -81.0(3) . . . . ?
C68 P3 C64 C65 166.0(3) . . . . ?
Au2 P3 C64 C65 41.7(3) . . . . ?
C51 P3 C68 C70 166.2(3) . . . . ?
C64 P3 C68 C70 -77.5(3) . . . . ?
Au2 P3 C68 C70 47.9(3) . . . . ?
C51 P3 C68 C69 -70.0(4) . . . . ?
C64 P3 C68 C69 46.3(4) . . . . ?
Au2 P3 C68 C69 171.6(3) . . . . ?
C51 P3 C68 C71 49.6(3) . . . . ?
C64 P3 C68 C71 165.9(3) . . . . ?
Au2 P3 C68 C71 -68.7(3) . . . . ?
C89 P4 C72 C73 180.0(3) . . . . ?
C85 P4 C72 C73 60.9(4) . . . . ?
Au2 P4 C72 C73 -61.8(3) . . . . ?
P4 C72 C73 C84 -125.8(4) . . . . ?
P4 C72 C73 C74 59.4(5) . . . . ?
C84 C73 C74 C75 1.1(6) . . . . ?
C72 C73 C74 C75 176.3(4) . . . . ?
C73 C74 C75 C76 -1.1(7) . . . . ?
C74 C75 C76 C77 -0.2(7) . . . . ?
C75 C76 C77 C84 1.4(6) . . . . ?
C75 C76 C77 C78 -179.3(6) . . . . ?
C76 C77 C78 C79 -2.1(13) . . . . ?
C84 C77 C78 C79 177.3(8) . . . . ?
C76 C77 C78 C83 -179.5(7) . . . . ?
C84 C77 C78 C83 -0.1(3) . . . . ?
C83 C78 C79 C80 0.0(7) . . . . ?
C77 C78 C79 C80 -176.9(7) . . . . ?
C83 C78 C79 Cl4 178.4(4) . . . . ?
C77 C78 C79 Cl4 1.5(11) . . . . ?
C78 C79 C80 C81 -0.4(9) . . . . ?
Cl4 C79 C80 C81 -178.7(5) . . . . ?
C79 C80 C81 C82 0.2(10) . . . . ?
C80 C81 C82 C83 0.3(8) . . . . ?
C81 C82 C83 C78 -0.6(7) . . . . ?
C81 C82 C83 C84 177.1(6) . . . . ?
C79 C78 C83 C82 0.5(7) . . . . ?
C77 C78 C83 C82 178.9(5) . . . . ?
C79 C78 C83 C84 -178.3(4) . . . . ?
C77 C78 C83 C84 0.0(3) . . . . ?
C74 C73 C84 C77 0.0(6) . . . . ?
C72 C73 C84 C77 -175.2(4) . . . . ?
C74 C73 C84 C83 178.2(6) . . . . ?
C72 C73 C84 C83 3.1(9) . . . . ?
C76 C77 C84 C73 -1.3(7) . . . . ?
C78 C77 C84 C73 179.1(4) . . . . ?
C76 C77 C84 C83 179.7(4) . . . . ?
C78 C77 C84 C83 0.0(3) . . . . ?
C82 C83 C84 C73 3.3(12) . . . . ?
C78 C83 C84 C73 -178.6(6) . . . . ?
C82 C83 C84 C77 -178.2(8) . . . . ?
C78 C83 C84 C77 -0.1(3) . . . . ?
C72 P4 C85 C86 40.0(4) . . . . ?
C89 P4 C85 C86 -73.1(4) . . . . ?
Au2 P4 C85 C86 162.4(3) . . . . ?
C72 P4 C85 C88 163.7(3) . . . . ?
C89 P4 C85 C88 50.6(4) . . . . ?
Au2 P4 C85 C88 -73.9(3) . . . . ?
C72 P4 C85 C87 -80.1(3) . . . . ?
C89 P4 C85 C87 166.7(3) . . . . ?
Au2 P4 C85 C87 42.3(3) . . . . ?
C72 P4 C89 C92 -76.3(3) . . . . ?
C85 P4 C89 C92 39.2(4) . . . . ?
Au2 P4 C89 C92 164.6(3) . . . . ?
C72 P4 C89 C91 160.0(3) . . . . ?
C85 P4 C89 C91 -84.5(3) . . . . ?
Au2 P4 C89 C91 40.9(3) . . . . ?
C72 P4 C89 C90 44.7(3) . . . . ?
C85 P4 C89 C90 160.2(3) . . . . ?
Au2 P4 C89 C90 -74.4(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9995 0.0003 -0.9994 -0.0127 0.0292 0.0112
1.0000 0.0004 -0.0003 0.0067 0.0194 0.0244
-1.0000 -0.0004 0.0003 -0.0067 -0.0194 -0.0244
0.0017 1.0000 4.9960 0.0663 -0.0730 0.0935
-0.0005 -0.0000 -0.9991 -0.0194 0.0099 -0.0132
-1.9968 -4.9997 -0.0018 0.1399 0.0799 -0.1853
0.9964 4.9993 -0.9970 -0.1660 -0.0894 0.1476
1.0036 -4.9986 0.9963 0.1795 0.1282 -0.0988
-0.9995 -0.0003 0.9994 0.0127 -0.0292 -0.0112
