#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:35:27 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/70/7717019.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_7717019
loop_
_publ_author_name
'Yang, Jeannine'
'Soep, Clément'
'Forté, Jérémy'
'Dossmann, Héloïse'
'Bertrand, Benoît'
_publ_section_title
;
 Post-metallation functionalization of the [(CC)Au(PP)]⁺
 scaffold through a hydrothiolation reaction.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16144
_journal_page_last               16148
_journal_paper_doi               10.1039/d4dt02092h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C46 H46 Au P2 +, F6 P -'
_chemical_formula_sum            'C46 H46 Au F6 P3'
_chemical_formula_weight         1002.70
_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     dual
_audit_creation_date             2021-05-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2024-03-15 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                107.196(6)
_cell_angle_beta                 103.478(6)
_cell_angle_gamma                94.662(7)
_cell_formula_units_Z            2
_cell_length_a                   9.167(3)
_cell_length_b                   13.791(5)
_cell_length_c                   18.034(6)
_cell_measurement_reflns_used    3202
_cell_measurement_temperature    200
_cell_measurement_theta_max      21.96
_cell_measurement_theta_min      2.28
_cell_volume                     2090.1(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1166
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15408
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.186
_diffrn_reflns_theta_max         25.186
_diffrn_reflns_theta_min         1.228
_diffrn_source                   'fine-focus sealed sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.693
_exptl_absorpt_correction_T_max  0.258598
_exptl_absorpt_correction_T_min  0.196136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 35460 reflections, Rint = 0.0999
 (9444 with I > 3sig(I), Rint = 0.0479)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.021
_refine_diff_density_max         2.862
_refine_diff_density_min         -2.466
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         15408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0544
_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)+(0.0301P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12301
_reflns_number_total             15408
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02092h2.cif
_cod_data_source_block           bb_jy_004
_cod_depositor_comments
'Adding full bibliography for 7717019--7717022.cif.'
_cod_original_cell_volume        2090.1(13)
_cod_database_code               7717019
_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_max   0.926
_shelx_estimated_absorpt_t_min   0.456
_olex2_submission_special_instructions 'No special instructions were received'
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
Au01 Au 0.28256(6) 0.64217(4) 0.23357(3) 0.01846(11) Uani 1 1 d . . . . .
P002 P 0.3712(3) 0.8028(2) 0.33775(16) 0.0217(7) Uani 1 1 d . . . . .
P003 P 0.1779(3) 0.5949(2) 0.32771(16) 0.0205(7) Uani 1 1 d . . . . .
P004 P 1.1905(3) 0.7771(2) 0.64522(18) 0.0343(8) Uani 1 1 d . . . . .
F005 F 1.0548(7) 0.7334(5) 0.6731(4) 0.0554(19) Uani 1 1 d . . . . .
F006 F 1.2003(7) 0.6635(4) 0.5929(4) 0.0551(19) Uani 1 1 d . . . . .
F007 F 1.1808(7) 0.8902(4) 0.6962(4) 0.0539(19) Uani 1 1 d . . . . .
F008 F 1.3258(7) 0.8194(5) 0.6156(4) 0.062(2) Uani 1 1 d . . . . .
F009 F 1.3088(7) 0.7639(5) 0.7193(4) 0.057(2) Uani 1 1 d . . . . .
C00A C 0.3750(10) 0.6748(7) 0.1478(6) 0.017(2) Uani 1 1 d . . . . .
F00B F 1.0727(7) 0.7889(5) 0.5690(4) 0.058(2) Uani 1 1 d . . . . .
C00C C 0.3323(10) 0.5959(7) 0.0735(6) 0.021(2) Uani 1 1 d . . . . .
C00D C 0.2408(10) 0.9166(7) 0.2433(6) 0.031(3) Uani 1 1 d . . . . .
H00D H 0.242355 0.859518 0.198535 0.037 Uiso 1 1 calc R U . . .
C00E C 0.5741(10) 0.8354(7) 0.3729(6) 0.023(2) Uani 1 1 d . . . . .
C00F C 0.3876(13) 0.3513(9) 0.4257(8) 0.043(3) Uani 1 1 d . . . . .
H00F H 0.433641 0.302412 0.446993 0.051 Uiso 1 1 calc R U . . .
C00G C -0.0287(10) 0.5690(7) 0.2944(5) 0.020(2) Uani 1 1 d . . . . .
C00H C 0.0706(11) 0.3401(8) 0.0008(6) 0.030(3) Uani 1 1 d . . . . .
H00H H 0.026805 0.284671 -0.047785 0.036 Uiso 1 1 calc R U . . .
C00I C -0.1133(11) 0.4984(7) 0.3141(7) 0.034(3) Uani 1 1 d . . . . .
H00I H -0.064453 0.462002 0.347414 0.041 Uiso 1 1 calc R U . . .
C00J C 0.2307(11) 0.5058(7) 0.0681(6) 0.022(3) Uani 1 1 d . . . . .
C00K C 0.3957(11) 0.6053(7) 0.0125(6) 0.028(3) Uani 1 1 d . . . . .
H00K H 0.371431 0.550530 -0.037137 0.033 Uiso 1 1 calc R U . . .
C00L C 0.5313(11) 0.7744(8) 0.0946(6) 0.025(3) Uani 1 1 d . . . . .
C00M C 0.2519(10) 0.4949(7) 0.3636(6) 0.023(2) Uani 1 1 d . . . . .
C00N C 0.3021(13) 0.4133(8) 0.4658(7) 0.044(3) Uani 1 1 d . . . . .
H00N H 0.288406 0.406863 0.514865 0.053 Uiso 1 1 calc R U . . .
C00O C 0.2269(11) 0.7049(7) 0.4185(6) 0.024(3) Uani 1 1 d . . . . .
H00O H 0.191144 0.701899 0.463307 0.029 Uiso 1 1 calc R U . . .
C00P C 0.1950(11) 0.5045(7) 0.1401(6) 0.022(3) Uani 1 1 d . . . . .
C00Q C 0.4923(11) 0.6920(8) 0.0228(6) 0.032(3) Uani 1 1 d . . . . .
H00Q H 0.533863 0.696229 -0.019967 0.038 Uiso 1 1 calc R U . . .
C00R C 0.3117(11) 0.7889(8) 0.4229(6) 0.027(3) Uani 1 1 d . . . . .
H00R H 0.342639 0.843982 0.472537 0.032 Uiso 1 1 calc R U . . .
C00S C 0.1038(10) 0.4226(7) 0.1406(6) 0.023(2) Uani 1 1 d . . . . .
H00S H 0.081699 0.423595 0.189700 0.028 Uiso 1 1 calc R U . . .
C00T C 0.1638(11) 0.4235(7) -0.0007(6) 0.032(3) Uani 1 1 d . . . . .
H00T H 0.182058 0.423986 -0.050353 0.039 Uiso 1 1 calc R U . . .
C00U C 0.6557(12) 0.9266(8) 0.3765(6) 0.032(3) Uani 1 1 d . . . . .
H00U H 0.603158 0.977284 0.361176 0.039 Uiso 1 1 calc R U . . .
C00V C 0.6351(12) 0.8730(8) 0.1084(7) 0.034(3) Uani 1 1 d . . . . .
C00W C -0.0494(11) 0.2421(7) 0.0777(6) 0.030(3) Uani 1 1 d . . . . .
C00X C 0.4721(10) 0.7606(7) 0.1569(6) 0.022(2) Uani 1 1 d . . . . .
H00X H 0.501251 0.813543 0.207688 0.026 Uiso 1 1 calc R U . . .
C00Y C 0.2355(12) 0.4854(8) 0.4356(6) 0.035(3) Uani 1 1 d . . . . .
H00Y H 0.177920 0.528607 0.464566 0.042 Uiso 1 1 calc R U . . .
C00Z C 0.0401(10) 0.3359(7) 0.0716(6) 0.020(2) Uani 1 1 d . . . . .
C010 C 0.0595(13) 0.1883(8) 0.1240(7) 0.052(3) Uani 1 1 d . . . . .
H01A H 0.126736 0.157977 0.091582 0.077 Uiso 1 1 calc R U . . .
H01B H 0.000946 0.133892 0.134896 0.077 Uiso 1 1 calc R U . . .
H01C H 0.120654 0.238396 0.175051 0.077 Uiso 1 1 calc R U . . .
C011 C 0.8895(12) 0.8705(9) 0.4233(6) 0.039(3) Uani 1 1 d . . . . .
H011 H 0.997422 0.882403 0.439947 0.047 Uiso 1 1 calc R U . . .
C012 C -0.2552(11) 0.6026(8) 0.2146(6) 0.036(3) Uani 1 1 d . . . . .
H012 H -0.303456 0.638976 0.181115 0.043 Uiso 1 1 calc R U . . .
C013 C -0.0995(11) 0.6203(7) 0.2443(6) 0.031(3) Uani 1 1 d . . . . .
H013 H -0.039983 0.668291 0.230405 0.037 Uiso 1 1 calc R U . . .
C014 C -0.1657(12) 0.2734(8) 0.1246(7) 0.047(3) Uani 1 1 d . . . . .
H01D H -0.112838 0.311925 0.181049 0.070 Uiso 1 1 calc R U . . .
H01E H -0.230568 0.211709 0.121955 0.070 Uiso 1 1 calc R U . . .
H01F H -0.228450 0.316767 0.101133 0.070 Uiso 1 1 calc R U . . .
C015 C 0.4059(12) 0.3603(8) 0.3547(7) 0.040(3) Uani 1 1 d . . . . .
H015 H 0.465425 0.317430 0.326968 0.049 Uiso 1 1 calc R U . . .
C016 C 0.3387(11) 0.4316(7) 0.3223(7) 0.033(3) Uani 1 1 d . . . . .
H016 H 0.351876 0.436853 0.272850 0.040 Uiso 1 1 calc R U . . .
C017 C 0.2930(11) 0.9128(7) 0.3198(6) 0.024(3) Uani 1 1 d . . . . .
C018 C 0.7854(12) 0.8798(8) 0.1705(7) 0.049(3) Uani 1 1 d . . . . .
H01G H 0.764433 0.876160 0.220598 0.073 Uiso 1 1 calc R U . . .
H01H H 0.850736 0.945050 0.181465 0.073 Uiso 1 1 calc R U . . .
H01I H 0.836808 0.822477 0.149188 0.073 Uiso 1 1 calc R U . . .
C019 C 0.1804(13) 1.0827(9) 0.2948(8) 0.048(4) Uani 1 1 d . . . . .
H019 H 0.142917 1.141956 0.286532 0.057 Uiso 1 1 calc R U . . .
C01A C 0.1856(11) 1.0028(7) 0.2300(8) 0.040(3) Uani 1 1 d . . . . .
H01J H 0.152160 1.005869 0.176888 0.048 Uiso 1 1 calc R U . . .
C01B C -0.2694(12) 0.4807(9) 0.2852(7) 0.046(3) Uani 1 1 d . . . . .
H01K H -0.328516 0.433921 0.300500 0.055 Uiso 1 1 calc R U . . .
C01C C -0.3408(11) 0.5307(8) 0.2340(8) 0.041(3) Uani 1 1 d . . . . .
H01L H -0.448119 0.515874 0.212317 0.050 Uiso 1 1 calc R U . . .
C01D C 0.6546(12) 0.7624(8) 0.3957(6) 0.034(3) Uani 1 1 d . . . . .
H01M H 0.600565 0.699730 0.394072 0.040 Uiso 1 1 calc R U . . .
C01E C 0.8127(13) 0.9446(8) 0.4020(7) 0.040(3) Uani 1 1 d . . . . .
H01N H 0.867691 1.007727 0.404988 0.049 Uiso 1 1 calc R U . . .
C01F C 0.2283(13) 1.0790(8) 0.3717(7) 0.047(3) Uani 1 1 d . . . . .
H01O H 0.219640 1.134333 0.415887 0.057 Uiso 1 1 calc R U . . .
C01G C 0.2883(12) 0.9966(8) 0.3851(7) 0.042(3) Uani 1 1 d . . . . .
H01P H 0.326719 0.995989 0.438675 0.050 Uiso 1 1 calc R U . . .
C01H C 0.8109(12) 0.7798(8) 0.4205(6) 0.036(3) Uani 1 1 d . . . . .
H01Q H 0.864189 0.729381 0.435567 0.043 Uiso 1 1 calc R U . . .
C01I C 0.5624(12) 0.9678(7) 0.1405(7) 0.046(3) Uani 1 1 d . . . . .
H01R H 0.461738 0.961258 0.104053 0.069 Uiso 1 1 calc R U . . .
H01S H 0.626887 1.029889 0.143638 0.069 Uiso 1 1 calc R U . . .
H01T H 0.552130 0.972575 0.194324 0.069 Uiso 1 1 calc R U . . .
C01J C -0.1321(13) 0.1650(8) -0.0050(6) 0.050(3) Uani 1 1 d . . . . .
H01U H -0.194877 0.199969 -0.037367 0.076 Uiso 1 1 calc R U . . .
H01V H -0.196988 0.109832 0.001669 0.076 Uiso 1 1 calc R U . . .
H01W H -0.057381 0.135598 -0.032343 0.076 Uiso 1 1 calc R U . . .
C01K C 0.6720(14) 0.8783(8) 0.0307(7) 0.061(4) Uani 1 1 d . . . . .
H01X H 0.712444 0.816460 0.006717 0.092 Uiso 1 1 calc R U . . .
H01Y H 0.747919 0.939304 0.043426 0.092 Uiso 1 1 calc R U . . .
H H 0.579289 0.882612 -0.007472 0.092 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P003 Au01 P002 84.56(10) . . ?
C00A Au01 P002 98.4(3) . . ?
C00A Au01 P003 176.7(3) . . ?
C00A Au01 C00P 81.5(4) . . ?
C00P Au01 P002 177.0(3) . . ?
C00P Au01 P003 95.6(3) . . ?
C00E P002 Au01 114.1(3) . . ?
C00E P002 C00R 104.9(5) . . ?
C00E P002 C017 109.0(5) . . ?
C00R P002 Au01 106.0(3) . . ?
C00R P002 C017 104.8(5) . . ?
C017 P002 Au01 116.9(3) . . ?
C00G P003 Au01 111.6(3) . . ?
C00M P003 Au01 117.6(3) . . ?
C00M P003 C00G 110.9(4) . . ?
C00M P003 C00O 102.6(5) . . ?
C00O P003 Au01 107.0(3) . . ?
C00O P003 C00G 106.0(4) . . ?
F005 P004 F006 90.4(4) . . ?
F005 P004 F008 179.0(4) . . ?
F005 P004 F00B 90.6(4) . . ?
F006 P004 F00B 89.8(3) . . ?
F007 P004 F005 90.1(4) . . ?
F007 P004 F006 179.3(4) . . ?
F007 P004 F008 90.8(4) . . ?
F007 P004 F00B 89.6(3) . . ?
F008 P004 F006 88.8(3) . . ?
F008 P004 F00B 88.8(4) . . ?
F009 P004 F005 90.2(4) . . ?
F009 P004 F006 89.1(4) . . ?
F009 P004 F007 91.4(4) . . ?
F009 P004 F008 90.4(4) . . ?
F009 P004 F00B 178.7(4) . . ?
C00C C00A Au01 113.3(7) . . ?
C00X C00A Au01 127.7(7) . . ?
C00X C00A C00C 119.0(9) . . ?
C00A C00C C00J 116.3(9) . . ?
C00K C00C C00A 118.9(9) . . ?
C00K C00C C00J 124.7(9) . . ?
C017 C00D H00D 119.5 . . ?
C017 C00D C01A 121.0(10) . . ?
C01A C00D H00D 119.5 . . ?
C00U C00E P002 124.2(8) . . ?
C00U C00E C01D 118.3(9) . . ?
C01D C00E P002 117.4(8) . . ?
C00N C00F H00F 120.3 . . ?
C00N C00F C015 119.4(11) . . ?
C015 C00F H00F 120.3 . . ?
C00I C00G P003 122.5(8) . . ?
C00I C00G C013 120.2(9) . . ?
C013 C00G P003 117.2(7) . . ?
C00T C00H H00H 119.3 . . ?
C00T C00H C00Z 121.4(9) . . ?
C00Z C00H H00H 119.3 . . ?
C00G C00I H00I 120.2 . . ?
C00G C00I C01B 119.6(10) . . ?
C01B C00I H00I 120.2 . . ?
C00P C00J C00C 116.4(9) . . ?
C00T C00J C00C 126.1(9) . . ?
C00T C00J C00P 117.5(9) . . ?
C00C C00K H00K 119.4 . . ?
C00Q C00K C00C 121.2(9) . . ?
C00Q C00K H00K 119.4 . . ?
C00Q C00L C00V 123.6(9) . . ?
C00Q C00L C00X 116.1(9) . . ?
C00X C00L C00V 120.2(9) . . ?
C00Y C00M P003 120.9(8) . . ?
C00Y C00M C016 118.9(9) . . ?
C016 C00M P003 120.0(8) . . ?
C00F C00N H00N 119.6 . . ?
C00F C00N C00Y 120.7(11) . . ?
C00Y C00N H00N 119.6 . . ?
P003 C00O H00O 119.8 . . ?
C00R C00O P003 120.3(8) . . ?
C00R C00O H00O 119.8 . . ?
C00J C00P Au01 112.2(7) . . ?
C00S C00P Au01 127.6(8) . . ?
C00S C00P C00J 120.1(10) . . ?
C00K C00Q C00L 121.5(9) . . ?
C00K C00Q H00Q 119.3 . . ?
C00L C00Q H00Q 119.3 . . ?
P002 C00R H00R 119.0 . . ?
C00O C00R P002 121.9(8) . . ?
C00O C00R H00R 119.0 . . ?
C00P C00S H00S 118.5 . . ?
C00P C00S C00Z 123.1(10) . . ?
C00Z C00S H00S 118.5 . . ?
C00H C00T H00T 119.2 . . ?
C00J C00T C00H 121.7(9) . . ?
C00J C00T H00T 119.2 . . ?
C00E C00U H00U 119.7 . . ?
C01E C00U C00E 120.7(10) . . ?
C01E C00U H00U 119.7 . . ?
C00L C00V C018 109.4(9) . . ?
C00L C00V C01I 111.1(9) . . ?
C00L C00V C01K 112.2(9) . . ?
C018 C00V C01I 108.5(9) . . ?
C01K C00V C018 108.1(9) . . ?
C01K C00V C01I 107.4(9) . . ?
C00Z C00W C010 109.2(8) . . ?
C00Z C00W C014 110.9(8) . . ?
C00Z C00W C01J 112.3(8) . . ?
C014 C00W C010 107.2(9) . . ?
C014 C00W C01J 108.7(9) . . ?
C01J C00W C010 108.4(9) . . ?
C00A C00X C00L 123.2(9) . . ?
C00A C00X H00X 118.4 . . ?
C00L C00X H00X 118.4 . . ?
C00M C00Y C00N 120.6(10) . . ?
C00M C00Y H00Y 119.7 . . ?
C00N C00Y H00Y 119.7 . . ?
C00H C00Z C00S 116.2(9) . . ?
C00H C00Z C00W 123.2(9) . . ?
C00S C00Z C00W 120.5(9) . . ?
C00W C010 H01A 109.5 . . ?
C00W C010 H01B 109.5 . . ?
C00W C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C01E C011 H011 119.7 . . ?
C01H C011 H011 119.7 . . ?
C01H C011 C01E 120.5(10) . . ?
C013 C012 H012 120.4 . . ?
C013 C012 C01C 119.1(10) . . ?
C01C C012 H012 120.4 . . ?
C00G C013 H013 119.6 . . ?
C012 C013 C00G 120.7(9) . . ?
C012 C013 H013 119.6 . . ?
C00W C014 H01D 109.5 . . ?
C00W C014 H01E 109.5 . . ?
C00W C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C00F C015 H015 119.4 . . ?
C00F C015 C016 121.2(10) . . ?
C016 C015 H015 119.4 . . ?
C00M C016 C015 119.2(10) . . ?
C00M C016 H016 120.4 . . ?
C015 C016 H016 120.4 . . ?
C00D C017 P002 121.3(8) . . ?
C00D C017 C01G 119.1(9) . . ?
C01G C017 P002 119.6(8) . . ?
C00V C018 H01G 109.5 . . ?
C00V C018 H01H 109.5 . . ?
C00V C018 H01I 109.5 . . ?
H01G C018 H01H 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
C01A C019 H019 119.4 . . ?
C01A C019 C01F 121.2(11) . . ?
C01F C019 H019 119.4 . . ?
C00D C01A H01J 120.7 . . ?
C019 C01A C00D 118.6(11) . . ?
C019 C01A H01J 120.7 . . ?
C00I C01B H01K 119.8 . . ?
C00I C01B C01C 120.4(10) . . ?
C01C C01B H01K 119.8 . . ?
C012 C01C H01L 120.1 . . ?
C01B C01C C012 119.9(10) . . ?
C01B C01C H01L 120.1 . . ?
C00E C01D H01M 119.5 . . ?
C01H C01D C00E 121.1(10) . . ?
C01H C01D H01M 119.5 . . ?
C00U C01E H01N 120.1 . . ?
C011 C01E C00U 119.8(10) . . ?
C011 C01E H01N 120.1 . . ?
C019 C01F H01O 119.8 . . ?
C01G C01F C019 120.4(11) . . ?
C01G C01F H01O 119.8 . . ?
C017 C01G H01P 120.2 . . ?
C01F C01G C017 119.6(10) . . ?
C01F C01G H01P 120.2 . . ?
C011 C01H C01D 119.7(10) . . ?
C011 C01H H01Q 120.2 . . ?
C01D C01H H01Q 120.2 . . ?
C00V C01I H01R 109.5 . . ?
C00V C01I H01S 109.5 . . ?
C00V C01I H01T 109.5 . . ?
H01R C01I H01S 109.5 . . ?
H01R C01I H01T 109.5 . . ?
H01S C01I H01T 109.5 . . ?
C00W C01J H01U 109.5 . . ?
C00W C01J H01V 109.5 . . ?
C00W C01J H01W 109.5 . . ?
H01U C01J H01V 109.5 . . ?
H01U C01J H01W 109.5 . . ?
H01V C01J H01W 109.5 . . ?
C00V C01K H01X 109.5 . . ?
C00V C01K H01Y 109.5 . . ?
C00V C01K H 109.5 . . ?
H01X C01K H01Y 109.5 . . ?
H01X C01K H 109.5 . . ?
H01Y C01K H 109.5 . . ?
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
Au01 P002 2.374(3) . ?
Au01 P003 2.354(3) . ?
Au01 C00A 2.067(9) . ?
Au01 C00P 2.078(10) . ?
P002 C00E 1.791(10) . ?
P002 C00R 1.800(10) . ?
P002 C017 1.811(10) . ?
P003 C00G 1.819(9) . ?
P003 C00M 1.805(10) . ?
P003 C00O 1.806(10) . ?
P004 F005 1.585(6) . ?
P004 F006 1.594(6) . ?
P004 F007 1.581(6) . ?
P004 F008 1.594(7) . ?
P004 F009 1.579(7) . ?
P004 F00B 1.598(6) . ?
C00A C00C 1.398(12) . ?
C00A C00X 1.366(12) . ?
C00C C00J 1.455(12) . ?
C00C C00K 1.391(12) . ?
C00D H00D 0.9500 . ?
C00D C017 1.369(13) . ?
C00D C01A 1.391(12) . ?
C00E C00U 1.387(12) . ?
C00E C01D 1.397(12) . ?
C00F H00F 0.9500 . ?
C00F C00N 1.369(14) . ?
C00F C015 1.370(14) . ?
C00G C00I 1.373(12) . ?
C00G C013 1.384(12) . ?
C00H H00H 0.9500 . ?
C00H C00T 1.386(12) . ?
C00H C00Z 1.387(12) . ?
C00I H00I 0.9500 . ?
C00I C01B 1.379(13) . ?
C00J C00P 1.416(13) . ?
C00J C00T 1.380(12) . ?
C00K H00K 0.9500 . ?
C00K C00Q 1.367(12) . ?
C00L C00Q 1.394(13) . ?
C00L C00V 1.515(13) . ?
C00L C00X 1.410(12) . ?
C00M C00Y 1.383(13) . ?
C00M C016 1.398(12) . ?
C00N H00N 0.9500 . ?
C00N C00Y 1.387(13) . ?
C00O H00O 0.9500 . ?
C00O C00R 1.313(12) . ?
C00P C00S 1.353(12) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00Z 1.410(12) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C01E 1.382(13) . ?
C00V C018 1.536(14) . ?
C00V C01I 1.537(13) . ?
C00V C01K 1.536(14) . ?
C00W C00Z 1.520(12) . ?
C00W C010 1.531(13) . ?
C00W C014 1.522(13) . ?
C00W C01J 1.528(13) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H011 0.9500 . ?
C011 C01E 1.382(13) . ?
C011 C01H 1.373(13) . ?
C012 H012 0.9500 . ?
C012 C013 1.376(12) . ?
C012 C01C 1.389(13) . ?
C013 H013 0.9500 . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C015 H015 0.9500 . ?
C015 C016 1.399(13) . ?
C016 H016 0.9500 . ?
C017 C01G 1.397(13) . ?
C018 H01G 0.9800 . ?
C018 H01H 0.9800 . ?
C018 H01I 0.9800 . ?
C019 H019 0.9500 . ?
C019 C01A 1.361(15) . ?
C019 C01F 1.372(15) . ?
C01A H01J 0.9500 . ?
C01B H01K 0.9500 . ?
C01B C01C 1.388(14) . ?
C01C H01L 0.9500 . ?
C01D H01M 0.9500 . ?
C01D C01H 1.375(13) . ?
C01E H01N 0.9500 . ?
C01F H01O 0.9500 . ?
C01F C01G 1.363(13) . ?
C01G H01P 0.9500 . ?
C01H H01Q 0.9500 . ?
C01I H01R 0.9800 . ?
C01I H01S 0.9800 . ?
C01I H01T 0.9800 . ?
C01J H01U 0.9800 . ?
C01J H01V 0.9800 . ?
C01J H01W 0.9800 . ?
C01K H01X 0.9800 . ?
C01K H01Y 0.9800 . ?
C01K H 0.9800 . ?
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
Au01 P002 C00E C00U 126.1(8) . . . . ?
Au01 P002 C00E C01D -51.9(8) . . . . ?
Au01 P002 C00R C00O -4.3(9) . . . . ?
Au01 P002 C017 C00D -27.3(10) . . . . ?
Au01 P002 C017 C01G 154.0(7) . . . . ?
Au01 P003 C00G C00I 148.8(7) . . . . ?
Au01 P003 C00G C013 -28.2(8) . . . . ?
Au01 P003 C00M C00Y 158.7(7) . . . . ?
Au01 P003 C00M C016 -15.6(9) . . . . ?
Au01 P003 C00O C00R -2.5(9) . . . . ?
Au01 C00A C00C C00J 0.6(11) . . . . ?
Au01 C00A C00C C00K -175.4(7) . . . . ?
Au01 C00A C00X C00L 178.7(7) . . . . ?
Au01 C00P C00S C00Z 174.5(7) . . . . ?
P002 C00E C00U C01E -178.0(8) . . . . ?
P002 C00E C01D C01H 177.5(8) . . . . ?
P002 C017 C01G C01F -179.5(9) . . . . ?
P003 C00G C00I C01B -178.5(8) . . . . ?
P003 C00G C013 C012 178.0(8) . . . . ?
P003 C00M C00Y C00N -175.2(8) . . . . ?
P003 C00M C016 C015 174.6(8) . . . . ?
P003 C00O C00R P002 4.7(12) . . . . ?
C00A C00C C00J C00P -4.5(13) . . . . ?
C00A C00C C00J C00T 173.9(10) . . . . ?
C00A C00C C00K C00Q -3.2(15) . . . . ?
C00C C00A C00X C00L 0.6(14) . . . . ?
C00C C00J C00P Au01 5.9(11) . . . . ?
C00C C00J C00P C00S -178.6(9) . . . . ?
C00C C00J C00T C00H 178.7(9) . . . . ?
C00C C00K C00Q C00L 0.0(16) . . . . ?
C00D C017 C01G C01F 1.8(16) . . . . ?
C00E P002 C00R C00O -125.4(9) . . . . ?
C00E P002 C017 C00D 103.8(9) . . . . ?
C00E P002 C017 C01G -74.9(9) . . . . ?
C00E C00U C01E C011 0.9(16) . . . . ?
C00E C01D C01H C011 0.3(16) . . . . ?
C00F C00N C00Y C00M 1.0(17) . . . . ?
C00F C015 C016 C00M 0.3(16) . . . . ?
C00G P003 C00M C00Y -71.1(9) . . . . ?
C00G P003 C00M C016 114.6(8) . . . . ?
C00G P003 C00O C00R -121.8(9) . . . . ?
C00G C00I C01B C01C 2.5(17) . . . . ?
C00I C00G C013 C012 0.9(15) . . . . ?
C00I C01B C01C C012 -2.9(18) . . . . ?
C00J C00C C00K C00Q -178.9(9) . . . . ?
C00J C00P C00S C00Z -0.1(15) . . . . ?
C00K C00C C00J C00P 171.3(9) . . . . ?
C00K C00C C00J C00T -10.4(16) . . . . ?
C00M P003 C00G C00I 15.6(10) . . . . ?
C00M P003 C00G C013 -161.5(7) . . . . ?
C00M P003 C00O C00R 121.9(9) . . . . ?
C00N C00F C015 C016 -0.2(17) . . . . ?
C00O P003 C00G C00I -95.0(9) . . . . ?
C00O P003 C00G C013 87.9(8) . . . . ?
C00O P003 C00M C00Y 41.6(10) . . . . ?
C00O P003 C00M C016 -132.7(8) . . . . ?
C00P C00J C00T C00H -3.0(15) . . . . ?
C00P C00S C00Z C00H -2.6(14) . . . . ?
C00P C00S C00Z C00W 174.3(9) . . . . ?
C00Q C00L C00V C018 -111.1(11) . . . . ?
C00Q C00L C00V C01I 129.2(11) . . . . ?
C00Q C00L C00V C01K 8.9(15) . . . . ?
C00Q C00L C00X C00A -3.7(15) . . . . ?
C00R P002 C00E C00U -118.4(9) . . . . ?
C00R P002 C00E C01D 63.7(9) . . . . ?
C00R P002 C017 C00D -144.3(8) . . . . ?
C00R P002 C017 C01G 37.0(9) . . . . ?
C00T C00H C00Z C00S 2.5(14) . . . . ?
C00T C00H C00Z C00W -174.3(9) . . . . ?
C00T C00J C00P Au01 -172.5(7) . . . . ?
C00T C00J C00P C00S 2.9(14) . . . . ?
C00U C00E C01D C01H -0.5(15) . . . . ?
C00V C00L C00Q C00K -178.7(10) . . . . ?
C00V C00L C00X C00A 178.3(9) . . . . ?
C00X C00A C00C C00J 179.0(9) . . . . ?
C00X C00A C00C C00K 2.9(14) . . . . ?
C00X C00L C00Q C00K 3.4(15) . . . . ?
C00X C00L C00V C018 66.8(12) . . . . ?
C00X C00L C00V C01I -53.0(13) . . . . ?
C00X C00L C00V C01K -173.3(10) . . . . ?
C00Y C00M C016 C015 0.2(15) . . . . ?
C00Z C00H C00T C00J 0.2(16) . . . . ?
C010 C00W C00Z C00H 106.9(11) . . . . ?
C010 C00W C00Z C00S -69.8(12) . . . . ?
C013 C00G C00I C01B -1.5(15) . . . . ?
C013 C012 C01C C01B 2.3(17) . . . . ?
C014 C00W C00Z C00H -135.2(10) . . . . ?
C014 C00W C00Z C00S 48.1(12) . . . . ?
C015 C00F C00N C00Y -0.5(17) . . . . ?
C016 C00M C00Y C00N -0.9(16) . . . . ?
C017 P002 C00E C00U -6.6(10) . . . . ?
C017 P002 C00E C01D 175.5(8) . . . . ?
C017 P002 C00R C00O 119.9(9) . . . . ?
C017 C00D C01A C019 -1.8(15) . . . . ?
C019 C01F C01G C017 -3.6(18) . . . . ?
C01A C00D C017 P002 -177.8(7) . . . . ?
C01A C00D C017 C01G 0.9(15) . . . . ?
C01A C019 C01F C01G 2.7(19) . . . . ?
C01C C012 C013 C00G -1.3(16) . . . . ?
C01D C00E C00U C01E -0.1(15) . . . . ?
C01E C011 C01H C01D 0.5(17) . . . . ?
C01F C019 C01A C00D 0.0(17) . . . . ?
C01H C011 C01E C00U -1.1(17) . . . . ?
C01J C00W C00Z C00H -13.5(14) . . . . ?
C01J C00W C00Z C00S 169.9(9) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.2705(7)
2 0.7295(7)
