#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:35:27 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/70/7717021.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_7717021
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         'C47.5 H50.5 Au O0.75 P2 S0.75 +, F6 P -'
_chemical_formula_sum            'C47.5 H50.5 Au F6 O0.75 P3 S0.75'
_chemical_formula_weight         1061.30
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-08-21 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                100.7210(10)
_cell_angle_beta                 92.650(2)
_cell_angle_gamma                91.870(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9276(9)
_cell_length_b                   10.8859(10)
_cell_length_c                   22.748(2)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.20
_cell_volume                     2410.8(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (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 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36442
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.024
_diffrn_reflns_theta_min         1.906
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.239
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0699 before and 0.0462 after correction.
The Ratio of minimum to maximum transmission is 0.7658.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1063
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.632
_refine_diff_density_min         -3.459
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         12779
_refine_ls_number_restraints     506
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0699
_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)+(0.0600P)²+14.0574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10245
_reflns_number_total             12779
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02092h2.cif
_cod_data_source_block           2e
_cod_depositor_comments
'Adding full bibliography for 7717019--7717022.cif.'
_cod_original_cell_volume        2410.7(4)
_cod_original_formula_sum        'C47.50 H50.50 Au F6 O0.75 P3 S0.75'
_cod_database_code               7717021
_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.
;
_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
Au1 Au 0.71161(3) 0.33370(3) 0.29231(2) 0.03167(10) Uani 1 1 d . . . . .
S1 S 0.7472(4) 0.0067(3) 0.17556(14) 0.0521(8) Uani 0.75 1 d . . P . .
P1 P 0.5454(2) 0.16753(18) 0.27743(9) 0.0341(4) Uani 1 1 d . . . . .
P2 P 0.7154(2) 0.2888(2) 0.18583(10) 0.0398(5) Uani 1 1 d D . . . .
C1 C 0.8546(8) 0.4831(6) 0.3086(3) 0.0305(15) Uani 1 1 d . . . . .
C2 C 0.9145(8) 0.5370(7) 0.2665(4) 0.0389(18) Uani 1 1 d . . . . .
H2 H 0.893952 0.504019 0.225267 0.047 Uiso 1 1 calc R U . . .
C3 C 1.0067(9) 0.6409(8) 0.2827(4) 0.047(2) Uani 1 1 d . . . . .
C4 C 1.0734(13) 0.7001(11) 0.2351(5) 0.066(3) Uani 1 1 d D U . . .
C8 C 1.0346(9) 0.6843(8) 0.3434(4) 0.050(2) Uani 1 1 d . . . . .
H8 H 1.097096 0.753160 0.355865 0.060 Uiso 1 1 calc R U . . .
C9 C 0.9742(9) 0.6303(8) 0.3860(4) 0.047(2) Uani 1 1 d . . . . .
H9 H 0.995888 0.662499 0.427244 0.056 Uiso 1 1 calc R U . . .
C10 C 0.8812(7) 0.5286(7) 0.3698(4) 0.0349(17) Uani 1 1 d . . . . .
C11 C 0.8091(7) 0.4666(7) 0.4114(3) 0.0337(16) Uani 1 1 d . . . . .
C12 C 0.8225(9) 0.4975(9) 0.4733(4) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.886223 0.561714 0.491670 0.057 Uiso 1 1 calc R U . . .
C13 C 0.7459(9) 0.4374(10) 0.5084(4) 0.050(2) Uani 1 1 d . . . . .
H13 H 0.757527 0.461275 0.550709 0.059 Uiso 1 1 calc R U . . .
C14 C 0.6505(9) 0.3415(8) 0.4840(4) 0.0394(18) Uani 1 1 d . . . . .
C15 C 0.5642(10) 0.2733(9) 0.5235(4) 0.051(2) Uani 1 1 d . U . . .
C16 C 0.5363(17) 0.3685(13) 0.5819(6) 0.098(4) Uani 1 1 d . U . . .
H16A H 0.484444 0.437078 0.571253 0.147 Uiso 1 1 calc R U . . .
H16B H 0.484759 0.325845 0.608402 0.147 Uiso 1 1 calc R U . . .
H16C H 0.622277 0.402320 0.602388 0.147 Uiso 1 1 calc R U . . .
C17 C 0.4293(14) 0.2296(17) 0.4945(7) 0.102(5) Uani 1 1 d . U . . .
H17A H 0.382843 0.300692 0.483409 0.153 Uiso 1 1 calc R U . . .
H17B H 0.440627 0.166533 0.458418 0.153 Uiso 1 1 calc R U . . .
H17C H 0.375780 0.192803 0.522442 0.153 Uiso 1 1 calc R U . . .
C18 C 0.6424(16) 0.1722(14) 0.5419(7) 0.096(4) Uani 1 1 d . U . . .
H18A H 0.729723 0.206924 0.560649 0.144 Uiso 1 1 calc R U . . .
H18B H 0.592234 0.134516 0.570637 0.144 Uiso 1 1 calc R U . . .
H18C H 0.657081 0.108246 0.506614 0.144 Uiso 1 1 calc R U . . .
C19 C 0.6380(8) 0.3107(7) 0.4211(3) 0.0332(16) Uani 1 1 d . . . . .
H19 H 0.574795 0.246268 0.402342 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7146(7) 0.3713(6) 0.3868(3) 0.0275(15) Uani 1 1 d . . . . .
C21 C 0.5999(8) 0.0263(7) 0.3003(4) 0.0360(17) Uani 1 1 d . . . . .
C22 C 0.7202(9) 0.0294(8) 0.3346(4) 0.0417(19) Uani 1 1 d . . . . .
H22 H 0.770096 0.106212 0.348188 0.050 Uiso 1 1 calc R U . . .
C23 C 0.7662(11) -0.0810(9) 0.3486(4) 0.054(2) Uani 1 1 d . . . . .
H23 H 0.847773 -0.080193 0.372225 0.065 Uiso 1 1 calc R U . . .
C24 C 0.6925(11) -0.1935(9) 0.3280(5) 0.057(3) Uani 1 1 d . . . . .
H24 H 0.724779 -0.269076 0.337414 0.069 Uiso 1 1 calc R U . . .
C25 C 0.5760(11) -0.1957(8) 0.2948(5) 0.055(2) Uani 1 1 d . . . . .
H25 H 0.526509 -0.272749 0.281364 0.065 Uiso 1 1 calc R U . . .
C26 C 0.5284(10) -0.0878(8) 0.2802(5) 0.049(2) Uani 1 1 d . . . . .
H26 H 0.446754 -0.090524 0.256380 0.058 Uiso 1 1 calc R U . . .
C27 C 0.3356(10) 0.3254(9) 0.3048(5) 0.052(2) Uani 1 1 d . . . . .
H27 H 0.388377 0.382358 0.287533 0.062 Uiso 1 1 calc R U . . .
C28 C 0.2103(12) 0.3597(10) 0.3256(6) 0.067(3) Uani 1 1 d . . . . .
H28 H 0.176527 0.438471 0.321494 0.080 Uiso 1 1 calc R U . . .
C29 C 0.1363(11) 0.2795(11) 0.3520(6) 0.066(3) Uani 1 1 d . . . . .
H29 H 0.050897 0.302907 0.366556 0.079 Uiso 1 1 calc R U . . .
C30 C 0.1837(11) 0.1655(11) 0.3576(6) 0.072(3) Uani 1 1 d . . . . .
H30 H 0.131276 0.110527 0.376241 0.087 Uiso 1 1 calc R U . . .
C31 C 0.3085(10) 0.1294(9) 0.3363(6) 0.063(3) Uani 1 1 d . . . . .
H31 H 0.340758 0.050252 0.340688 0.075 Uiso 1 1 calc R U . . .
C32 C 0.3856(8) 0.2078(7) 0.3089(4) 0.0383(18) Uani 1 1 d . . . . .
C33 C 0.5087(8) 0.1238(8) 0.1966(4) 0.0430(18) Uani 1 1 d D U . . .
H33A H 0.465564 0.038629 0.187212 0.052 Uiso 0.75 1 calc R U P A 1
H33B H 0.444082 0.182300 0.183789 0.052 Uiso 0.75 1 calc R U P A 1
H33 H 0.437284 0.064427 0.181527 0.052 Uiso 0.25 1 calc R U P B 2
C35 C 0.6119(11) 0.3886(10) 0.1497(4) 0.053(2) Uani 1 1 d . . . . .
C36 C 0.5370(16) 0.3426(13) 0.0956(5) 0.087(4) Uani 1 1 d . . . . .
H36 H 0.539620 0.256837 0.077418 0.104 Uiso 1 1 calc R U . . .
C37 C 0.459(2) 0.4231(16) 0.0686(7) 0.112(6) Uani 1 1 d . . . . .
H37 H 0.407281 0.391702 0.032429 0.135 Uiso 1 1 calc R U . . .
C38 C 0.457(2) 0.5461(17) 0.0938(7) 0.111(6) Uani 1 1 d . . . . .
H38 H 0.408579 0.601327 0.073854 0.134 Uiso 1 1 calc R U . . .
C39 C 0.5271(15) 0.5929(13) 0.1491(6) 0.084(4) Uani 1 1 d . . . . .
H39 H 0.520440 0.678105 0.167603 0.101 Uiso 1 1 calc R U . . .
C40 C 0.6046(13) 0.5153(11) 0.1764(5) 0.068(3) Uani 1 1 d . . . . .
H40 H 0.653432 0.547170 0.213242 0.082 Uiso 1 1 calc R U . . .
C47 C 0.8248(15) -0.0353(13) 0.1051(7) 0.066(3) Uani 0.75 1 d D U P F .
H47A H 0.857617 0.043248 0.093530 0.079 Uiso 0.4 1 calc R U P C 1
H47B H 0.905389 -0.082827 0.112236 0.079 Uiso 0.4 1 calc R U P C 1
H47C H 0.809337 0.031936 0.081952 0.079 Uiso 0.35 1 calc R U P D 2
H47D H 0.923420 -0.037139 0.113431 0.079 Uiso 0.35 1 calc R U P D 2
P3A P 0.2880(5) -0.1073(5) 0.0676(2) 0.0673(13) Uani 0.625 1 d . . P E 1
F1A F 0.3588(11) 0.0245(11) 0.0746(4) 0.074(3) Uani 0.625 1 d . . P E 1
F2A F 0.1612(14) -0.0648(15) 0.0369(6) 0.111(5) Uani 0.625 1 d . . P E 1
F3A F 0.2203(16) -0.2372(14) 0.0622(7) 0.122(5) Uani 0.625 1 d . . P E 1
F4A F 0.4199(15) -0.1486(12) 0.0966(9) 0.147(8) Uani 0.625 1 d D . P E 1
F5A F 0.2302(18) -0.0638(15) 0.1306(6) 0.120(5) Uani 0.625 1 d . . P E 1
F6A F 0.3450(18) -0.1417(17) 0.0037(6) 0.141(7) Uani 0.625 1 d . . P E 1
O1A O 0.670(2) -0.212(2) 0.0666(11) 0.101(5) Uani 0.4 1 d D U P F 1
H1A H 0.587717 -0.230841 0.068646 0.152 Uiso 0.4 1 d DR U P F 1
C5A C 1.059(4) 0.8439(19) 0.2492(19) 0.102(12) Uani 0.5 1 d D U P G 1
H5AA H 0.966044 0.863456 0.239039 0.154 Uiso 0.5 1 calc R U P G 1
H5AB H 1.121149 0.883811 0.225548 0.154 Uiso 0.5 1 calc R U P G 1
H5AC H 1.080396 0.875249 0.291960 0.154 Uiso 0.5 1 calc R U P G 1
C6A C 1.220(3) 0.677(4) 0.236(2) 0.124(14) Uani 0.5 1 d D U P G 1
H6AA H 1.260078 0.709907 0.276734 0.186 Uiso 0.5 1 calc R U P G 1
H6AB H 1.263402 0.720101 0.207531 0.186 Uiso 0.5 1 calc R U P G 1
H6AC H 1.233242 0.587361 0.225926 0.186 Uiso 0.5 1 calc R U P G 1
C7A C 1.014(5) 0.655(4) 0.1728(12) 0.118(14) Uani 0.5 1 d D U P G 1
H7AA H 0.995158 0.564352 0.166389 0.178 Uiso 0.5 1 calc R U P G 1
H7AB H 1.078113 0.673675 0.143804 0.178 Uiso 0.5 1 calc R U P G 1
H7AC H 0.929937 0.697159 0.167289 0.178 Uiso 0.5 1 calc R U P G 1
C34A C 0.6348(10) 0.1263(9) 0.1619(5) 0.041(2) Uani 0.75 1 d D U P H 1
H34A H 0.608513 0.112343 0.118172 0.049 Uiso 0.75 1 calc R U P H 1
C41B C 0.888(2) 0.274(6) 0.1651(17) 0.103(7) Uani 0.35 1 d D U P H 1
C42B C 0.925(3) 0.307(5) 0.1123(16) 0.108(7) Uani 0.35 1 d D U P H 1
H42B H 0.862824 0.345018 0.089088 0.130 Uiso 0.35 1 calc R U P H 1
C43B C 1.054(3) 0.284(5) 0.0936(15) 0.114(6) Uani 0.35 1 d D U P H 1
H43B H 1.080957 0.307489 0.057609 0.137 Uiso 0.35 1 calc R U P H 1
C44B C 1.143(3) 0.227(5) 0.1273(17) 0.113(7) Uani 0.35 1 d D U P H 1
H44B H 1.231163 0.210366 0.113856 0.136 Uiso 0.35 1 calc R U P H 1
C45B C 1.106(3) 0.194(5) 0.1803(16) 0.107(7) Uani 0.35 1 d D U P H 1
H45B H 1.166619 0.151225 0.202367 0.129 Uiso 0.35 1 calc R U P H 1
C46B C 0.980(3) 0.224(6) 0.2007(17) 0.097(7) Uani 0.35 1 d D U P H 1
H46B H 0.956562 0.210102 0.239018 0.116 Uiso 0.35 1 calc R U P H 1
C48A C 0.746(4) -0.109(3) 0.0524(11) 0.084(4) Uani 0.4 1 d D U P F 1
H48A H 0.683241 -0.053638 0.035871 0.101 Uiso 0.4 1 calc R U P F 1
H48B H 0.808092 -0.141378 0.021027 0.101 Uiso 0.4 1 calc R U P F 1
O1B O 0.663(3) -0.118(3) 0.0373(13) 0.095(5) Uani 0.35 1 d D U P F 2
H1B H 0.613470 -0.109093 0.065579 0.143 Uiso 0.35 1 d R U P F 2
C01Q C 1.141(4) 0.829(3) 0.2625(18) 0.094(11) Uani 0.5 1 d D U P G 2
H01A H 1.072503 0.884377 0.281349 0.142 Uiso 0.5 1 calc R U P G 2
H01B H 1.180838 0.865782 0.230815 0.142 Uiso 0.5 1 calc R U P G 2
H01C H 1.211063 0.819147 0.292623 0.142 Uiso 0.5 1 calc R U P G 2
C9A C 1.168(4) 0.609(3) 0.206(2) 0.119(14) Uani 0.5 1 d D U P G 2
H9AA H 1.123124 0.526205 0.195350 0.179 Uiso 0.5 1 calc R U P G 2
H9AB H 1.246797 0.606397 0.233117 0.179 Uiso 0.5 1 calc R U P G 2
H9AC H 1.198052 0.635208 0.169201 0.179 Uiso 0.5 1 calc R U P G 2
C34B C 0.5807(18) 0.1740(18) 0.1588(11) 0.056(4) Uani 0.25 1 d D U P H 2
H34B H 0.561078 0.149330 0.116922 0.067 Uiso 0.25 1 calc R U P H 2
C41A C 0.8761(12) 0.285(2) 0.1516(7) 0.063(5) Uani 0.65 1 d D . P H 2
C42A C 0.8881(15) 0.318(3) 0.0958(8) 0.098(6) Uani 0.65 1 d D U P H 2
H42A H 0.814428 0.352918 0.077260 0.118 Uiso 0.65 1 calc R U P H 2
C43 C 0.963(3) 0.720(3) 0.1909(14) 0.091(10) Uani 0.5 1 d D U P G 2
H43A H 0.899546 0.647247 0.183228 0.136 Uiso 0.5 1 calc R U P G 2
H43C H 1.002174 0.730699 0.153290 0.136 Uiso 0.5 1 calc R U P G 2
H43D H 0.915139 0.795084 0.207232 0.136 Uiso 0.5 1 calc R U P G 2
C43A C 1.0093(17) 0.300(3) 0.0674(9) 0.117(6) Uani 0.65 1 d D U P H 2
H43E H 1.012048 0.299449 0.025589 0.140 Uiso 0.65 1 calc R U P H 2
C44A C 1.1259(18) 0.284(3) 0.1006(10) 0.120(7) Uani 0.65 1 d D U P H 2
H44A H 1.212597 0.297801 0.086448 0.144 Uiso 0.65 1 calc R U P H 2
C45A C 1.1121(17) 0.246(3) 0.1550(10) 0.112(6) Uani 0.65 1 d D U P H 2
H45A H 1.188397 0.217249 0.174194 0.134 Uiso 0.65 1 calc R U P H 2
C46A C 0.9897(16) 0.250(3) 0.1824(10) 0.101(6) Uani 0.65 1 d D U P H 2
H46A H 0.983210 0.230117 0.221022 0.121 Uiso 0.65 1 calc R U P H 2
C48B C 0.779(3) -0.158(2) 0.0661(18) 0.084(4) Uani 0.35 1 d D U P F 2
H48C H 0.846616 -0.189859 0.037232 0.101 Uiso 0.35 1 calc R U P F 2
H48D H 0.755279 -0.221958 0.089971 0.101 Uiso 0.35 1 calc R U P F 2
P3B P 1.000000 0.000000 0.500000 0.079(2) Uani 0.75 2 d DS U P . .
F1B F 1.1189(16) 0.0873(11) 0.5116(6) 0.130(5) Uani 0.75 1 d . U P . .
F2B F 0.9457(11) 0.1137(13) 0.4708(4) 0.131(6) Uani 0.75 1 d D U P . .
F3B F 0.9397(13) 0.0579(12) 0.5616(5) 0.111(4) Uani 0.75 1 d . U P . .
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'
O O 0.0106 0.0060 '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
P1 Au1 P2 84.04(8) . . ?
C1 Au1 P1 177.7(2) . . ?
C1 Au1 P2 98.0(2) . . ?
C1 Au1 C20 81.3(3) . . ?
C20 Au1 P1 96.64(19) . . ?
C20 Au1 P2 178.16(19) . . ?
C47 S1 C34A 102.8(7) . . ?
C21 P1 Au1 114.7(3) . . ?
C21 P1 C33 105.1(4) . . ?
C32 P1 Au1 115.0(3) . . ?
C32 P1 C21 109.1(4) . . ?
C32 P1 C33 105.4(4) . . ?
C33 P1 Au1 106.6(3) . . ?
C35 P2 Au1 113.4(3) . . ?
C35 P2 C34A 105.3(5) . . ?
C35 P2 C41B 117.6(13) . . ?
C35 P2 C34B 83.2(8) . . ?
C35 P2 C41A 106.5(7) . . ?
C34A P2 Au1 105.5(4) . . ?
C41B P2 Au1 108.9(13) . . ?
C41B P2 C34A 105(2) . . ?
C34B P2 Au1 107.1(8) . . ?
C34B P2 C41A 122.1(10) . . ?
C41A P2 Au1 118.9(5) . . ?
C2 C1 Au1 126.3(6) . . ?
C2 C1 C10 121.4(7) . . ?
C10 C1 Au1 112.3(6) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.5(8) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C4 120.9(9) . . ?
C8 C3 C2 116.9(8) . . ?
C8 C3 C4 122.1(8) . . ?
C3 C4 C5A 109.6(16) . . ?
C3 C4 C01Q 111.2(18) . . ?
C6A C4 C3 109.7(19) . . ?
C6A C4 C5A 107(2) . . ?
C6A C4 C7A 109(3) . . ?
C7A C4 C3 114.2(19) . . ?
C7A C4 C5A 107(3) . . ?
C9A C4 C3 107.1(16) . . ?
C9A C4 C01Q 114(3) . . ?
C9A C4 C43 110(3) . . ?
C43 C4 C3 106.8(16) . . ?
C43 C4 C01Q 108(2) . . ?
C3 C8 H8 119.1 . . ?
C9 C8 C3 121.8(8) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(8) . . ?
C10 C9 H9 119.4 . . ?
C1 C10 C9 117.3(8) . . ?
C1 C10 C11 117.3(7) . . ?
C9 C10 C11 125.5(8) . . ?
C12 C11 C10 125.7(7) . . ?
C12 C11 C20 117.0(8) . . ?
C20 C11 C10 117.2(7) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(8) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 122.1(8) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 122.1(8) . . ?
C13 C14 C19 116.2(8) . . ?
C19 C14 C15 121.7(8) . . ?
C14 C15 C16 108.3(8) . . ?
C17 C15 C14 112.5(9) . . ?
C17 C15 C16 105.9(11) . . ?
C18 C15 C14 109.0(9) . . ?
C18 C15 C16 107.3(11) . . ?
C18 C15 C17 113.5(12) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19 119.4 . . ?
C20 C19 C14 121.1(7) . . ?
C20 C19 H19 119.4 . . ?
C11 C20 Au1 111.8(6) . . ?
C19 C20 Au1 125.8(5) . . ?
C19 C20 C11 122.4(7) . . ?
C22 C21 P1 119.3(6) . . ?
C22 C21 C26 119.7(8) . . ?
C26 C21 P1 120.8(6) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.1(8) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(9) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(9) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(9) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(9) . . ?
C25 C26 H26 120.0 . . ?
C28 C27 H27 119.4 . . ?
C28 C27 C32 121.1(10) . . ?
C32 C27 H27 119.4 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.5(9) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(10) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(11) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(10) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 P1 118.3(7) . . ?
C31 C32 P1 123.9(7) . . ?
C31 C32 C27 117.8(8) . . ?
P1 C33 H33A 109.2 . . ?
P1 C33 H33B 109.2 . . ?
P1 C33 H33 119.7 . . ?
H33A C33 H33B 107.9 . . ?
C34A C33 P1 111.9(6) . . ?
C34A C33 H33A 109.2 . . ?
C34A C33 H33B 109.2 . . ?
C34B C33 P1 120.6(11) . . ?
C34B C33 H33 119.7 . . ?
C36 C35 P2 121.6(9) . . ?
C40 C35 P2 119.3(8) . . ?
C40 C35 C36 119.1(10) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(13) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(14) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(13) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(13) . . ?
C40 C39 H39 120.1 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0(11) . . ?
C39 C40 H40 120.0 . . ?
S1 C47 H47A 107.4 . . ?
S1 C47 H47B 107.4 . . ?
S1 C47 H47C 108.0 . . ?
S1 C47 H47D 108.0 . . ?
H47A C47 H47B 106.9 . . ?
H47C C47 H47D 107.3 . . ?
C48A C47 S1 119.9(17) . . ?
C48A C47 H47A 107.4 . . ?
C48A C47 H47B 107.4 . . ?
C48B C47 S1 117(2) . . ?
C48B C47 H47C 108.0 . . ?
C48B C47 H47D 108.0 . . ?
F1A P3A F4A 86.7(7) . . ?
F1A P3A F5A 88.1(7) . . ?
F1A P3A F6A 88.7(8) . . ?
F2A P3A F1A 91.9(8) . . ?
F2A P3A F4A 177.5(11) . . ?
F2A P3A F5A 90.7(9) . . ?
F2A P3A F6A 87.2(9) . . ?
F3A P3A F1A 178.6(8) . . ?
F3A P3A F2A 89.3(9) . . ?
F3A P3A F4A 92.1(9) . . ?
F3A P3A F5A 91.2(9) . . ?
F3A P3A F6A 92.1(10) . . ?
F4A P3A F5A 91.4(10) . . ?
F4A P3A F6A 90.6(11) . . ?
F5A P3A F6A 176.1(10) . . ?
C48A O1A H1A 136.5 . . ?
C4 C5A H5AA 109.5 . . ?
C4 C5A H5AB 109.5 . . ?
C4 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4 C6A H6AA 109.5 . . ?
C4 C6A H6AB 109.5 . . ?
C4 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C4 C7A H7AA 109.5 . . ?
C4 C7A H7AB 109.5 . . ?
C4 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
S1 C34A P2 112.1(5) . . ?
S1 C34A H34A 108.9 . . ?
P2 C34A H34A 108.9 . . ?
C33 C34A S1 111.5(7) . . ?
C33 C34A P2 106.3(6) . . ?
C33 C34A H34A 108.9 . . ?
C42B C41B P2 119.4(17) . . ?
C42B C41B C46B 120.6(13) . . ?
C46B C41B P2 119.9(17) . . ?
C41B C42B H42B 120.3 . . ?
C41B C42B C43B 119.3(14) . . ?
C43B C42B H42B 120.3 . . ?
C42B C43B H43B 120.0 . . ?
C44B C43B C42B 120.0(14) . . ?
C44B C43B H43B 120.0 . . ?
C43B C44B H44B 119.6 . . ?
C43B C44B C45B 120.8(14) . . ?
C45B C44B H44B 119.6 . . ?
C44B C45B H45B 120.6 . . ?
C44B C45B C46B 118.9(15) . . ?
C46B C45B H45B 120.6 . . ?
C41B C46B C45B 120.0(15) . . ?
C41B C46B H46B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C47 C48A H48A 109.0 . . ?
C47 C48A H48B 109.0 . . ?
O1A C48A C47 113.0(19) . . ?
O1A C48A H48A 109.0 . . ?
O1A C48A H48B 109.0 . . ?
H48A C48A H48B 107.8 . . ?
C48B O1B H1B 98.4 . . ?
C4 C01Q H01A 109.5 . . ?
C4 C01Q H01B 109.5 . . ?
C4 C01Q H01C 109.5 . . ?
H01A C01Q H01B 109.5 . . ?
H01A C01Q H01C 109.5 . . ?
H01B C01Q H01C 109.5 . . ?
C4 C9A H9AA 109.5 . . ?
C4 C9A H9AB 109.5 . . ?
C4 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
P2 C34B H34B 119.5 . . ?
C33 C34B P2 120.9(17) . . ?
C33 C34B H34B 119.5 . . ?
C42A C41A P2 120.8(10) . . ?
C42A C41A C46A 120.1(12) . . ?
C46A C41A P2 119.1(11) . . ?
C41A C42A H42A 120.3 . . ?
C41A C42A C43A 119.4(14) . . ?
C43A C42A H42A 120.3 . . ?
C4 C43 H43A 109.5 . . ?
C4 C43 H43C 109.5 . . ?
C4 C43 H43D 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43A C43 H43D 109.5 . . ?
H43C C43 H43D 109.5 . . ?
C42A C43A H43E 120.3 . . ?
C44A C43A C42A 119.4(14) . . ?
C44A C43A H43E 120.3 . . ?
C43A C44A H44A 121.0 . . ?
C45A C44A C43A 118.0(15) . . ?
C45A C44A H44A 121.0 . . ?
C44A C45A H45A 119.1 . . ?
C44A C45A C46A 121.8(14) . . ?
C46A C45A H45A 119.1 . . ?
C41A C46A H46A 120.8 . . ?
C45A C46A C41A 118.4(13) . . ?
C45A C46A H46A 120.8 . . ?
C47 C48B H48C 112.0 . . ?
C47 C48B H48D 112.0 . . ?
O1B C48B C47 99.0(18) . . ?
O1B C48B H48C 112.0 . . ?
O1B C48B H48D 112.0 . . ?
H48C C48B H48D 109.7 . . ?
F1B P3B F1B 180.0 . 2_756 ?
F1B P3B F2B 100.5(7) 2_756 . ?
F1B P3B F2B 79.5(7) . . ?
F1B P3B F2B 79.5(7) 2_756 2_756 ?
F1B P3B F2B 100.5(7) . 2_756 ?
F1B P3B F3B 87.8(7) . 2_756 ?
F1B P3B F3B 92.2(7) . . ?
F1B P3B F3B 92.2(7) 2_756 2_756 ?
F1B P3B F3B 87.8(7) 2_756 . ?
F2B P3B F2B 180.0(7) 2_756 . ?
F3B P3B F2B 89.5(6) 2_756 . ?
F3B P3B F2B 90.5(6) . . ?
F3B P3B F2B 90.5(6) 2_756 2_756 ?
F3B P3B F2B 89.5(6) . 2_756 ?
F3B P3B F3B 180.0 2_756 . ?
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 2.374(2) . ?
Au1 P2 2.382(2) . ?
Au1 C1 2.092(7) . ?
Au1 C20 2.111(7) . ?
S1 C47 1.799(15) . ?
S1 C34A 1.802(11) . ?
P1 C21 1.804(8) . ?
P1 C32 1.804(8) . ?
P1 C33 1.828(8) . ?
P2 C35 1.799(10) . ?
P2 C34A 1.891(10) . ?
P2 C41B 1.801(16) . ?
P2 C34B 1.805(18) . ?
P2 C41A 1.805(11) . ?
C1 C2 1.362(11) . ?
C1 C10 1.397(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.414(12) . ?
C3 C4 1.526(14) . ?
C3 C8 1.384(13) . ?
C4 C5A 1.55(2) . ?
C4 C6A 1.48(3) . ?
C4 C7A 1.50(2) . ?
C4 C01Q 1.54(2) . ?
C4 C9A 1.48(3) . ?
C4 C43 1.50(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(11) . ?
C10 C11 1.461(12) . ?
C11 C12 1.383(12) . ?
C11 C20 1.394(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.364(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.403(12) . ?
C14 C15 1.540(13) . ?
C14 C19 1.405(11) . ?
C15 C16 1.566(16) . ?
C15 C17 1.489(17) . ?
C15 C18 1.478(16) . ?
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 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.355(11) . ?
C21 C22 1.391(11) . ?
C21 C26 1.399(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.349(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.371(13) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.389(14) . ?
C27 C32 1.405(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.363(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.367(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C34A 1.512(12) . ?
C33 C34B 1.325(18) . ?
C35 C36 1.407(15) . ?
C35 C40 1.405(14) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.36(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.41(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.373(16) . ?
C40 H40 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C48A 1.489(17) . ?
C47 C48B 1.502(9) . ?
P3A F1A 1.555(12) . ?
P3A F2A 1.538(14) . ?
P3A F3A 1.527(15) . ?
P3A F4A 1.555(14) . ?
P3A F5A 1.563(14) . ?
P3A F6A 1.569(14) . ?
O1A H1A 0.8401 . ?
O1A C48A 1.417(9) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C34A H34A 1.0000 . ?
C41B C42B 1.379(11) . ?
C41B C46B 1.383(11) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.382(11) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.382(11) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.383(12) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.386(12) . ?
C46B H46B 0.9500 . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
O1B H1B 0.8200 . ?
O1B C48B 1.419(10) . ?
C01Q H01A 0.9800 . ?
C01Q H01B 0.9800 . ?
C01Q H01C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C34B H34B 0.9500 . ?
C41A C42A 1.392(13) . ?
C41A C46A 1.399(13) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.395(13) . ?
C43 H43A 0.9800 . ?
C43 H43C 0.9800 . ?
C43 H43D 0.9800 . ?
C43A H43E 0.9500 . ?
C43A C44A 1.389(14) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.384(14) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.389(13) . ?
C46A H46A 0.9500 . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
P3B F1B 1.473(15) . ?
P3B F1B 1.473(15) 2_756 ?
P3B F2B 1.607(13) 2_756 ?
P3B F2B 1.607(13) . ?
P3B F3B 1.580(12) 2_756 ?
P3B F3B 1.580(12) . ?
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
Au1 P1 C21 C22 12.2(8) . . . . ?
Au1 P1 C21 C26 -162.8(7) . . . . ?
Au1 P1 C32 C27 39.3(8) . . . . ?
Au1 P1 C32 C31 -141.3(8) . . . . ?
Au1 P1 C33 C34A 39.5(7) . . . . ?
Au1 P1 C33 C34B 6.6(10) . . . . ?
Au1 P2 C35 C36 -142.2(10) . . . . ?
Au1 P2 C35 C40 37.3(11) . . . . ?
Au1 P2 C34A S1 -76.1(6) . . . . ?
Au1 P2 C34A C33 46.0(7) . . . . ?
Au1 P2 C41B C42B -149(3) . . . . ?
Au1 P2 C41B C46B 34(4) . . . . ?
Au1 P2 C34B C33 -5.3(15) . . . . ?
Au1 P2 C41A C42A -149.4(15) . . . . ?
Au1 P2 C41A C46A 30(2) . . . . ?
Au1 C1 C2 C3 177.7(6) . . . . ?
Au1 C1 C10 C9 -179.0(6) . . . . ?
Au1 C1 C10 C11 0.6(8) . . . . ?
S1 C47 C48A O1A -45(4) . . . . ?
S1 C47 C48B O1B 84(3) . . . . ?
P1 C21 C22 C23 -175.7(7) . . . . ?
P1 C21 C26 C25 175.7(8) . . . . ?
P1 C33 C34A S1 66.7(7) . . . . ?
P1 C33 C34A P2 -55.8(7) . . . . ?
P1 C33 C34B P2 -0.9(17) . . . . ?
P2 C35 C36 C37 -179.3(13) . . . . ?
P2 C35 C40 C39 179.4(11) . . . . ?
P2 C41B C42B C43B -174(4) . . . . ?
P2 C41B C46B C45B 170(5) . . . . ?
P2 C41A C42A C43A -172(2) . . . . ?
P2 C41A C46A C45A 179(2) . . . . ?
C1 C2 C3 C4 179.8(9) . . . . ?
C1 C2 C3 C8 0.9(13) . . . . ?
C1 C10 C11 C12 179.6(8) . . . . ?
C1 C10 C11 C20 -3.2(10) . . . . ?
C2 C1 C10 C9 -1.3(11) . . . . ?
C2 C1 C10 C11 178.4(7) . . . . ?
C2 C3 C4 C5A 130.5(19) . . . . ?
C2 C3 C4 C6A -112(2) . . . . ?
C2 C3 C4 C7A 11(3) . . . . ?
C2 C3 C4 C01Q 165.9(18) . . . . ?
C2 C3 C4 C9A -69(3) . . . . ?
C2 C3 C4 C43 49(2) . . . . ?
C2 C3 C8 C9 -0.9(14) . . . . ?
C3 C8 C9 C10 -0.1(15) . . . . ?
C4 C3 C8 C9 -179.9(10) . . . . ?
C8 C3 C4 C5A -51(2) . . . . ?
C8 C3 C4 C6A 67(2) . . . . ?
C8 C3 C4 C7A -170(2) . . . . ?
C8 C3 C4 C01Q -15(2) . . . . ?
C8 C3 C4 C9A 109(3) . . . . ?
C8 C3 C4 C43 -132.5(18) . . . . ?
C8 C9 C10 C1 1.2(13) . . . . ?
C8 C9 C10 C11 -178.4(8) . . . . ?
C9 C10 C11 C12 -0.8(13) . . . . ?
C9 C10 C11 C20 176.4(7) . . . . ?
C10 C1 C2 C3 0.3(12) . . . . ?
C10 C11 C12 C13 177.0(8) . . . . ?
C10 C11 C20 Au1 4.0(8) . . . . ?
C10 C11 C20 C19 -177.3(7) . . . . ?
C11 C12 C13 C14 0.2(15) . . . . ?
C12 C11 C20 Au1 -178.5(6) . . . . ?
C12 C11 C20 C19 0.1(11) . . . . ?
C12 C13 C14 C15 179.8(9) . . . . ?
C12 C13 C14 C19 -0.1(14) . . . . ?
C13 C14 C15 C16 32.7(13) . . . . ?
C13 C14 C15 C17 149.4(11) . . . . ?
C13 C14 C15 C18 -83.8(12) . . . . ?
C13 C14 C19 C20 -0.1(12) . . . . ?
C14 C19 C20 Au1 178.4(6) . . . . ?
C14 C19 C20 C11 0.0(11) . . . . ?
C15 C14 C19 C20 -179.9(7) . . . . ?
C19 C14 C15 C16 -147.4(10) . . . . ?
C19 C14 C15 C17 -30.7(14) . . . . ?
C19 C14 C15 C18 96.1(11) . . . . ?
C20 C11 C12 C13 -0.3(13) . . . . ?
C21 P1 C32 C27 169.8(7) . . . . ?
C21 P1 C32 C31 -10.9(9) . . . . ?
C21 P1 C33 C34A -82.6(7) . . . . ?
C21 P1 C33 C34B -115.5(10) . . . . ?
C21 C22 C23 C24 0.5(15) . . . . ?
C22 C21 C26 C25 0.7(14) . . . . ?
C22 C23 C24 C25 -0.5(16) . . . . ?
C23 C24 C25 C26 0.6(16) . . . . ?
C24 C25 C26 C21 -0.7(16) . . . . ?
C26 C21 C22 C23 -0.6(14) . . . . ?
C27 C28 C29 C30 -0.5(18) . . . . ?
C28 C27 C32 P1 177.0(8) . . . . ?
C28 C27 C32 C31 -2.5(15) . . . . ?
C28 C29 C30 C31 -0.2(19) . . . . ?
C29 C30 C31 C32 -0.4(19) . . . . ?
C30 C31 C32 P1 -177.7(9) . . . . ?
C30 C31 C32 C27 1.7(16) . . . . ?
C32 P1 C21 C22 -118.4(7) . . . . ?
C32 P1 C21 C26 66.5(8) . . . . ?
C32 P1 C33 C34A 162.2(6) . . . . ?
C32 P1 C33 C34B 129.3(10) . . . . ?
C32 C27 C28 C29 1.9(17) . . . . ?
C33 P1 C21 C22 129.0(7) . . . . ?
C33 P1 C21 C26 -46.1(8) . . . . ?
C33 P1 C32 C27 -77.9(7) . . . . ?
C33 P1 C32 C31 101.5(9) . . . . ?
C35 P2 C34A S1 163.6(6) . . . . ?
C35 P2 C34A C33 -74.3(7) . . . . ?
C35 P2 C41B C42B -18(4) . . . . ?
C35 P2 C41B C46B 165(3) . . . . ?
C35 P2 C34B C33 -117.8(14) . . . . ?
C35 P2 C41A C42A -19.8(19) . . . . ?
C35 P2 C41A C46A 159.3(18) . . . . ?
C35 C36 C37 C38 1(3) . . . . ?
C36 C35 C40 C39 -1.0(19) . . . . ?
C36 C37 C38 C39 -4(3) . . . . ?
C37 C38 C39 C40 4(3) . . . . ?
C38 C39 C40 C35 -1(2) . . . . ?
C40 C35 C36 C37 1(2) . . . . ?
C47 S1 C34A P2 -93.7(7) . . . . ?
C47 S1 C34A C33 147.2(7) . . . . ?
C34A S1 C47 C48A -72.8(19) . . . . ?
C34A P2 C35 C36 -27.3(12) . . . . ?
C34A P2 C35 C40 152.2(10) . . . . ?
C34A P2 C41B C42B 98(3) . . . . ?
C34A P2 C41B C46B -79(4) . . . . ?
C41B P2 C35 C36 89(2) . . . . ?
C41B P2 C35 C40 -91(2) . . . . ?
C41B P2 C34A S1 38.8(12) . . . . ?
C41B P2 C34A C33 160.9(12) . . . . ?
C41B C42B C43B C44B 1(2) . . . . ?
C42B C41B C46B C45B -7(5) . . . . ?
C42B C43B C44B C45B -1(5) . . . . ?
C43B C44B C45B C46B -3(6) . . . . ?
C44B C45B C46B C41B 7(6) . . . . ?
C46B C41B C42B C43B 3(3) . . . . ?
C34B P2 C35 C36 -36.5(13) . . . . ?
C34B P2 C35 C40 143.0(12) . . . . ?
C34B P2 C41A C42A 73(2) . . . . ?
C34B P2 C41A C46A -108.3(19) . . . . ?
C41A P2 C35 C36 85.0(13) . . . . ?
C41A P2 C35 C40 -95.5(12) . . . . ?
C41A P2 C34B C33 136.9(13) . . . . ?
C41A C42A C43A C44A -18(4) . . . . ?
C42A C41A C46A C45A -2(4) . . . . ?
C42A C43A C44A C45A 20(4) . . . . ?
C43A C44A C45A C46A -14(4) . . . . ?
C44A C45A C46A C41A 4(4) . . . . ?
C46A C41A C42A C43A 9(3) . . . . ?
