#------------------------------------------------------------------------------
#$Date: 2020-04-22 22:59:45 +0300 (Wed, 22 Apr 2020) $
#$Revision: 251038 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/47/4134770.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_4134770
loop_
_publ_author_name
'Zeman, Charles J.'
'Shen, Yu-Hsuan'
'Heller, Jessica'
'Abboud, Khalil A.'
'Schanze, Kirk S.'
'Veige, Adam S.'
_publ_section_title
;
 Excited State Turn-On of Aurophilicity and Tunability of Relativistic
 Effects in a Series of Digold Triazolates Synthesized via iClick.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01624
_journal_year                    2020
_chemical_formula_sum            'C48 H36 Au2 P2 S2'
_chemical_formula_weight         1132.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-28 # Formatted by publCIF

;
_cell_angle_alpha                96.6190(10)
_cell_angle_beta                 93.3830(10)
_cell_angle_gamma                92.2090(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4948(4)
_cell_length_b                   12.7123(5)
_cell_length_c                   13.9821(6)
_cell_measurement_reflns_used    9615
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.88
_cell_measurement_theta_min      2.70
_cell_volume                     2023.86(14)
_computing_cell_refinement       'Bruker APEX3 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex3 SAINT (Bruker, 2014)'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Sheldrick, G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            117239
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         33.108
_diffrn_reflns_theta_min         2.701
_diffrn_source                   'I\mS microsource 3.0'
_exptl_absorpt_coefficient_mu    7.457
_exptl_absorpt_correction_T_max  0.5628
_exptl_absorpt_correction_T_min  0.3433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M., sadabs (2014). Acta Cryst. C71, 3--8.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.126
_exptl_transmission_factor_max   0.4353
_exptl_transmission_factor_min   0.2896
_refine_diff_density_max         1.406
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         14010
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0113P)²+4.9762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13274
_reflns_number_total             14010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01624_si_006.cif
_cod_data_source_block           shen3
_cod_database_code               4134770
_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. 
;
_shelx_estimated_absorpt_t_min   0.287
_shelx_estimated_absorpt_t_max   0.453
_publcif_funding_html
;
;
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 0.59126(2) 0.26605(2) 0.65152(2) 0.01240(2) Uani 1 1 d . . . . .
C1 C 0.71066(19) 0.51041(17) 0.75547(15) 0.0180(4) Uani 1 1 d . . . . .
C2 C 0.70896(19) 0.58220(17) 0.70532(15) 0.0186(4) Uani 1 1 d . . . . .
C3 C 0.71293(19) 0.66165(16) 0.64190(14) 0.0171(4) Uani 1 1 d . . . . .
C4 C 0.61483(19) 0.72404(13) 0.60908(12) 0.0134(3) Uani 1 1 d D . . . .
H4A H 0.537062 0.722162 0.628551 0.016 Uiso 1 1 calc R U . . .
C5 C 0.6641(2) 0.78925(19) 0.54000(17) 0.0245(4) Uani 1 1 d D . . . .
H5A H 0.618989 0.838161 0.509093 0.029 Uiso 1 1 calc R U . . .
C6 C 0.7782(2) 0.77558(19) 0.52277(17) 0.0251(4) Uani 1 1 d D . . . .
H6A H 0.819162 0.813012 0.479216 0.030 Uiso 1 1 calc R U . . .
S1 S 0.83910(6) 0.68507(5) 0.58703(5) 0.02808(12) Uani 1 1 d D . . . .
Au2 Au 0.71856(2) 0.39258(2) 0.83737(2) 0.01442(2) Uani 1 1 d . . . . .
C11 C 0.46644(17) 0.25695(16) 0.74385(14) 0.0155(3) Uani 1 1 d . . . . .
C12 C 0.39508(18) 0.24907(17) 0.80376(15) 0.0168(3) Uani 1 1 d . . . . .
C13 C 0.31352(18) 0.2378(2) 0.87438(15) 0.0212(4) Uani 1 1 d . . . . .
C14 C 0.2375(9) 0.3197(9) 0.9379(8) 0.0262(4) Uani 0.480(3) 1 d D . P A 1
H14A H 0.233352 0.393989 0.936134 0.031 Uiso 0.480(3) 1 calc R U P A 1
C15 C 0.1753(5) 0.2520(5) 0.9999(4) 0.0262(4) Uani 0.480(3) 1 d D . P A 1
H15A H 0.124323 0.278107 1.047300 0.031 Uiso 0.480(3) 1 calc R U P A 1
C16 C 0.1994(5) 0.1507(5) 0.9814(4) 0.0262(4) Uani 0.480(3) 1 d D . P A 1
H16A H 0.166346 0.098368 1.016325 0.031 Uiso 0.480(3) 1 calc R U P A 1
S2 S 0.27536(18) 0.12349(19) 0.90838(18) 0.0262(4) Uani 0.480(3) 1 d D . P A 1
C14' C 0.2602(10) 0.1367(11) 0.9142(8) 0.0317(4) Uani 0.520(3) 1 d D . P A 2
H14B H 0.271984 0.064075 0.894554 0.038 Uiso 0.520(3) 1 calc R U P A 2
C15' C 0.1830(5) 0.1865(5) 0.9941(4) 0.0317(4) Uani 0.520(3) 1 d D . P A 2
H15B H 0.141955 0.146960 1.036133 0.038 Uiso 0.520(3) 1 calc R U P A 2
C16' C 0.1821(5) 0.2916(5) 0.9959(4) 0.0317(4) Uani 0.520(3) 1 d D . P A 2
H16B H 0.136122 0.333199 1.038705 0.038 Uiso 0.520(3) 1 calc R U P A 2
S2' S 0.25335(17) 0.33879(17) 0.93069(15) 0.0317(4) Uani 0.520(3) 1 d D . P A 2
P1 P 0.73303(4) 0.26780(4) 0.54448(3) 0.01207(8) Uani 1 1 d . . . . .
C21 C 0.70417(16) 0.35292(15) 0.45090(14) 0.0129(3) Uani 1 1 d . . . . .
C22 C 0.64931(18) 0.44775(16) 0.47500(15) 0.0167(3) Uani 1 1 d . . . . .
H22A H 0.632421 0.468578 0.539980 0.020 Uiso 1 1 calc R U . . .
C23 C 0.61943(19) 0.51170(17) 0.40370(16) 0.0190(4) Uani 1 1 d . . . . .
H23A H 0.583914 0.576945 0.420566 0.023 Uiso 1 1 calc R U . . .
C24 C 0.64114(18) 0.48080(17) 0.30835(15) 0.0186(4) Uani 1 1 d . . . . .
H24A H 0.617661 0.523301 0.259666 0.022 Uiso 1 1 calc R U . . .
C25 C 0.69721(19) 0.38771(18) 0.28416(15) 0.0196(4) Uani 1 1 d . . . . .
H25A H 0.713907 0.367413 0.219048 0.024 Uiso 1 1 calc R U . . .
C26 C 0.72916(18) 0.32382(17) 0.35503(14) 0.0171(4) Uani 1 1 d . . . . .
H26A H 0.768020 0.260346 0.338168 0.021 Uiso 1 1 calc R U . . .
C31 C 0.75239(18) 0.13988(15) 0.47593(14) 0.0151(3) Uani 1 1 d . . . . .
C32 C 0.8615(2) 0.10594(17) 0.45135(16) 0.0200(4) Uani 1 1 d . . . . .
H32A H 0.930041 0.146469 0.476275 0.024 Uiso 1 1 calc R U . . .
C33 C 0.8701(2) 0.01234(19) 0.39010(17) 0.0249(4) Uani 1 1 d . . . . .
H33A H 0.944618 -0.011355 0.374061 0.030 Uiso 1 1 calc R U . . .
C34 C 0.7703(2) -0.04625(18) 0.35251(17) 0.0264(5) Uani 1 1 d . . . . .
H34A H 0.776531 -0.109268 0.309805 0.032 Uiso 1 1 calc R U . . .
C35 C 0.6614(2) -0.01301(19) 0.37717(18) 0.0268(5) Uani 1 1 d . . . . .
H35A H 0.593024 -0.053365 0.351602 0.032 Uiso 1 1 calc R U . . .
C36 C 0.6525(2) 0.07929(17) 0.43925(17) 0.0218(4) Uani 1 1 d . . . . .
H36A H 0.577854 0.101361 0.456869 0.026 Uiso 1 1 calc R U . . .
C41 C 0.87595(16) 0.30549(15) 0.60286(13) 0.0129(3) Uani 1 1 d . . . . .
C42 C 0.91707(18) 0.24574(17) 0.67478(15) 0.0172(4) Uani 1 1 d . . . . .
H42A H 0.869770 0.188867 0.692088 0.021 Uiso 1 1 calc R U . . .
C43 C 1.02679(19) 0.26937(18) 0.72086(15) 0.0194(4) Uani 1 1 d . . . . .
H43A H 1.054960 0.228203 0.769108 0.023 Uiso 1 1 calc R U . . .
C44 C 1.09538(19) 0.35339(18) 0.69630(15) 0.0202(4) Uani 1 1 d . . . . .
H44A H 1.170953 0.368886 0.727151 0.024 Uiso 1 1 calc R U . . .
C45 C 1.05400(19) 0.41458(18) 0.62704(16) 0.0210(4) Uani 1 1 d . . . . .
H45A H 1.100543 0.472912 0.611615 0.025 Uiso 1 1 calc R U . . .
C46 C 0.94415(18) 0.39087(17) 0.57982(15) 0.0177(4) Uani 1 1 d . . . . .
H46A H 0.915987 0.432777 0.532149 0.021 Uiso 1 1 calc R U . . .
P2 P 0.74104(4) 0.26471(4) 0.93752(4) 0.01310(8) Uani 1 1 d . . . . .
C61 C 0.85176(17) 0.30206(16) 1.03490(14) 0.0149(3) Uani 1 1 d . . . . .
C62 C 0.89730(19) 0.40647(17) 1.04889(16) 0.0197(4) Uani 1 1 d . . . . .
H62A H 0.878325 0.453458 1.002765 0.024 Uiso 1 1 calc R U . . .
C63 C 0.9703(2) 0.44209(19) 1.12996(17) 0.0244(4) Uani 1 1 d . . . . .
H63A H 1.000108 0.513513 1.139741 0.029 Uiso 1 1 calc R U . . .
C64 C 0.99934(19) 0.3729(2) 1.19654(16) 0.0226(4) Uani 1 1 d . . . . .
H64A H 1.049556 0.396972 1.251768 0.027 Uiso 1 1 calc R U . . .
C65 C 0.95497(19) 0.26770(19) 1.18266(15) 0.0209(4) Uani 1 1 d . . . . .
H65A H 0.975618 0.220353 1.228046 0.025 Uiso 1 1 calc R U . . .
C66 C 0.88125(19) 0.23307(17) 1.10298(15) 0.0188(4) Uani 1 1 d . . . . .
H66A H 0.850215 0.162020 1.094113 0.023 Uiso 1 1 calc R U . . .
C71 C 0.77945(18) 0.13914(15) 0.87502(14) 0.0148(3) Uani 1 1 d . . . . .
C72 C 0.89274(19) 0.10398(17) 0.88008(15) 0.0182(4) Uani 1 1 d . . . . .
H72A H 0.951085 0.142201 0.922739 0.022 Uiso 1 1 calc R U . . .
C73 C 0.9203(2) 0.01247(18) 0.82233(16) 0.0213(4) Uani 1 1 d . . . . .
H73A H 0.997312 -0.011911 0.826232 0.026 Uiso 1 1 calc R U . . .
C74 C 0.8358(2) -0.04301(19) 0.75930(18) 0.0269(5) Uani 1 1 d . . . . .
H74A H 0.854947 -0.105091 0.719907 0.032 Uiso 1 1 calc R U . . .
C75 C 0.7226(2) -0.00763(18) 0.75377(17) 0.0246(4) Uani 1 1 d . . . . .
H75A H 0.664778 -0.045484 0.710335 0.029 Uiso 1 1 calc R U . . .
C76 C 0.69421(19) 0.08259(17) 0.81144(15) 0.0187(4) Uani 1 1 d . . . . .
H76A H 0.616811 0.106150 0.807876 0.022 Uiso 1 1 calc R U . . .
C81 C 0.61655(17) 0.23623(17) 1.00497(14) 0.0167(3) Uani 1 1 d . . . . .
C82 C 0.54935(19) 0.3214(2) 1.03599(16) 0.0229(4) Uani 1 1 d . . . . .
H82A H 0.561880 0.388157 1.013018 0.027 Uiso 1 1 calc R U . . .
C83 C 0.4639(2) 0.3080(2) 1.10077(18) 0.0307(5) Uani 1 1 d . . . . .
H83A H 0.418968 0.366076 1.122925 0.037 Uiso 1 1 calc R U . . .
C84 C 0.4445(2) 0.2107(3) 1.13270(18) 0.0332(6) Uani 1 1 d . . . . .
H84A H 0.385870 0.201899 1.176633 0.040 Uiso 1 1 calc R U . . .
C85 C 0.5098(2) 0.1254(2) 1.10125(19) 0.0320(5) Uani 1 1 d . . . . .
H85A H 0.495768 0.058540 1.123591 0.038 Uiso 1 1 calc R U . . .
C86 C 0.5961(2) 0.13777(19) 1.03688(17) 0.0230(4) Uani 1 1 d . . . . .
H86A H 0.640581 0.079385 1.014910 0.028 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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'
S S 0.1246 0.1234 '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
C11 Au1 P1 177.24(6) . . ?
C11 Au1 Au2 80.19(6) . . ?
P1 Au1 Au2 101.441(13) . . ?
C2 C1 Au2 178.3(2) . . ?
C1 C2 C3 175.5(2) . . ?
C2 C3 C4 127.25(19) . . ?
C2 C3 S1 119.25(16) . . ?
C4 C3 S1 113.28(15) . . ?
C5 C4 C3 105.01(18) . . ?
C5 C4 H4A 127.5 . . ?
C3 C4 H4A 127.5 . . ?
C6 C5 C4 116.1(2) . . ?
C6 C5 H5A 121.9 . . ?
C4 C5 H5A 121.9 . . ?
C5 C6 S1 112.83(18) . . ?
C5 C6 H6A 123.6 . . ?
S1 C6 H6A 123.6 . . ?
C6 S1 C3 92.73(12) . . ?
C1 Au2 P2 175.27(6) . . ?
C1 Au2 Au1 81.71(6) . . ?
P2 Au2 Au1 102.461(13) . . ?
C12 C11 Au1 176.19(18) . . ?
C11 C12 C13 178.6(2) . . ?
C12 C13 C14' 131.6(4) . . ?
C12 C13 C14 133.8(3) . . ?
C12 C13 S2' 122.40(19) . . ?
C14' C13 S2' 106.0(3) . . ?
C12 C13 S2 123.01(19) . . ?
C14 C13 S2 103.2(3) . . ?
C15 C14 C13 103.7(6) . . ?
C15 C14 H14A 128.2 . . ?
C13 C14 H14A 128.2 . . ?
C16 C15 C14 112.0(6) . . ?
C16 C15 H15A 124.0 . . ?
C14 C15 H15A 124.0 . . ?
C15 C16 S2 117.7(5) . . ?
C15 C16 H16A 121.1 . . ?
S2 C16 H16A 121.1 . . ?
C16 S2 C13 103.3(3) . . ?
C15' C14' C13 102.2(7) . . ?
C15' C14' H14B 128.9 . . ?
C13 C14' H14B 128.9 . . ?
C16' C15' C14' 111.3(6) . . ?
C16' C15' H15B 124.3 . . ?
C14' C15' H15B 124.3 . . ?
C15' C16' S2' 117.0(4) . . ?
C15' C16' H16B 121.5 . . ?
S2' C16' H16B 121.5 . . ?
C16' S2' C13 103.3(3) . . ?
C41 P1 C21 108.49(9) . . ?
C41 P1 C31 104.21(9) . . ?
C21 P1 C31 102.89(9) . . ?
C41 P1 Au1 112.53(6) . . ?
C21 P1 Au1 113.67(6) . . ?
C31 P1 Au1 114.18(7) . . ?
C22 C21 C26 119.28(18) . . ?
C22 C21 P1 118.53(15) . . ?
C26 C21 P1 122.10(15) . . ?
C23 C22 C21 119.98(19) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C24 C23 C22 120.46(19) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C23 C24 C25 119.85(19) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C24 C25 C26 120.23(19) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C25 C26 C21 120.16(19) . . ?
C25 C26 H26A 119.9 . . ?
C21 C26 H26A 119.9 . . ?
C32 C31 C36 119.47(19) . . ?
C32 C31 P1 122.41(16) . . ?
C36 C31 P1 117.81(16) . . ?
C31 C32 C33 119.9(2) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C33 C34 C35 120.0(2) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C35 C36 C31 120.4(2) . . ?
C35 C36 H36A 119.8 . . ?
C31 C36 H36A 119.8 . . ?
C46 C41 C42 119.70(18) . . ?
C46 C41 P1 122.87(15) . . ?
C42 C41 P1 117.42(15) . . ?
C43 C42 C41 120.16(19) . . ?
C43 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C42 C43 C44 119.88(19) . . ?
C42 C43 H43A 120.1 . . ?
C44 C43 H43A 120.1 . . ?
C45 C44 C43 120.3(2) . . ?
C45 C44 H44A 119.9 . . ?
C43 C44 H44A 119.9 . . ?
C44 C45 C46 120.2(2) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C41 C46 C45 119.73(19) . . ?
C41 C46 H46A 120.1 . . ?
C45 C46 H46A 120.1 . . ?
C81 P2 C71 106.33(10) . . ?
C81 P2 C61 100.81(9) . . ?
C71 P2 C61 107.45(9) . . ?
C81 P2 Au2 115.82(7) . . ?
C71 P2 Au2 112.80(6) . . ?
C61 P2 Au2 112.63(7) . . ?
C62 C61 C66 119.34(19) . . ?
C62 C61 P2 118.56(15) . . ?
C66 C61 P2 121.60(16) . . ?
C63 C62 C61 120.4(2) . . ?
C63 C62 H62A 119.8 . . ?
C61 C62 H62A 119.8 . . ?
C64 C63 C62 119.7(2) . . ?
C64 C63 H63A 120.1 . . ?
C62 C63 H63A 120.1 . . ?
C63 C64 C65 120.3(2) . . ?
C63 C64 H64A 119.9 . . ?
C65 C64 H64A 119.9 . . ?
C66 C65 C64 119.8(2) . . ?
C66 C65 H65A 120.1 . . ?
C64 C65 H65A 120.1 . . ?
C65 C66 C61 120.4(2) . . ?
C65 C66 H66A 119.8 . . ?
C61 C66 H66A 119.8 . . ?
C72 C71 C76 119.65(19) . . ?
C72 C71 P2 122.25(16) . . ?
C76 C71 P2 117.70(15) . . ?
C71 C72 C73 119.8(2) . . ?
C71 C72 H72A 120.1 . . ?
C73 C72 H72A 120.1 . . ?
C74 C73 C72 120.3(2) . . ?
C74 C73 H73A 119.8 . . ?
C72 C73 H73A 119.8 . . ?
C73 C74 C75 119.9(2) . . ?
C73 C74 H74A 120.0 . . ?
C75 C74 H74A 120.0 . . ?
C76 C75 C74 120.2(2) . . ?
C76 C75 H75A 119.9 . . ?
C74 C75 H75A 119.9 . . ?
C75 C76 C71 120.1(2) . . ?
C75 C76 H76A 119.9 . . ?
C71 C76 H76A 119.9 . . ?
C86 C81 C82 120.0(2) . . ?
C86 C81 P2 122.28(16) . . ?
C82 C81 P2 117.11(17) . . ?
C83 C82 C81 119.7(2) . . ?
C83 C82 H82A 120.1 . . ?
C81 C82 H82A 120.1 . . ?
C84 C83 C82 120.1(2) . . ?
C84 C83 H83A 120.0 . . ?
C82 C83 H83A 120.0 . . ?
C83 C84 C85 120.6(2) . . ?
C83 C84 H84A 119.7 . . ?
C85 C84 H84A 119.7 . . ?
C84 C85 C86 120.0(3) . . ?
C84 C85 H85A 120.0 . . ?
C86 C85 H85A 120.0 . . ?
C81 C86 C85 119.6(2) . . ?
C81 C86 H86A 120.2 . . ?
C85 C86 H86A 120.2 . . ?
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 C11 1.995(2) . ?
Au1 P1 2.2780(5) . ?
Au1 Au2 3.14443(14) . ?
C1 C2 1.213(3) . ?
C1 Au2 1.989(2) . ?
C2 C3 1.420(3) . ?
C3 C4 1.484(3) . ?
C3 S1 1.712(2) . ?
C4 C5 1.468(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.361(4) . ?
C5 H5A 0.9500 . ?
C6 S1 1.687(2) . ?
C6 H6A 0.9500 . ?
Au2 P2 2.2769(5) . ?
C11 C12 1.216(3) . ?
C12 C13 1.416(3) . ?
C13 C14' 1.575(15) . ?
C13 C14 1.608(12) . ?
C13 S2' 1.627(3) . ?
C13 S2 1.632(4) . ?
C14 C15 1.484(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.328(8) . ?
C15 H15A 0.9500 . ?
C16 S2 1.404(6) . ?
C16 H16A 0.9500 . ?
C14' C15' 1.560(9) . ?
C14' H14B 0.9500 . ?
C15' C16' 1.334(8) . ?
C15' H15B 0.9500 . ?
C16' S2' 1.428(6) . ?
C16' H16B 0.9500 . ?
P1 C41 1.813(2) . ?
P1 C21 1.8154(19) . ?
P1 C31 1.818(2) . ?
C21 C22 1.398(3) . ?
C21 C26 1.398(3) . ?
C22 C23 1.393(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.394(3) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C32 1.391(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.394(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.385(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.387(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.388(3) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C46 1.393(3) . ?
C41 C42 1.400(3) . ?
C42 C43 1.388(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.390(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.385(3) . ?
C44 H44A 0.9500 . ?
C45 C46 1.396(3) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
P2 C81 1.807(2) . ?
P2 C71 1.813(2) . ?
P2 C61 1.816(2) . ?
C61 C62 1.396(3) . ?
C61 C66 1.403(3) . ?
C62 C63 1.391(3) . ?
C62 H62A 0.9500 . ?
C63 C64 1.388(3) . ?
C63 H63A 0.9500 . ?
C64 C65 1.401(3) . ?
C64 H64A 0.9500 . ?
C65 C66 1.378(3) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C71 C72 1.394(3) . ?
C71 C76 1.401(3) . ?
C72 C73 1.395(3) . ?
C72 H72A 0.9500 . ?
C73 C74 1.386(4) . ?
C73 H73A 0.9500 . ?
C74 C75 1.393(4) . ?
C74 H74A 0.9500 . ?
C75 C76 1.385(3) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C81 C86 1.393(3) . ?
C81 C82 1.398(3) . ?
C82 C83 1.394(3) . ?
C82 H82A 0.9500 . ?
C83 C84 1.378(4) . ?
C83 H83A 0.9500 . ?
C84 C85 1.387(4) . ?
C84 H84A 0.9500 . ?
C85 C86 1.394(3) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
loop_
_publcif_info_cif.paper_type
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