#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:35:27 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/70/7717022.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_7717022
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         'C52 H52 Au P2 S +, F6 P -, 2.25(C H2 Cl2)'
_chemical_formula_sum            'C54.25 H56.5 Au Cl4.5 F6 P3 S'
_chemical_formula_weight         1303.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-24
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-03-15 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.544(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.5037(14)
_cell_length_b                   10.6374(3)
_cell_length_c                   30.6654(10)
_cell_measurement_reflns_used    9444
_cell_measurement_temperature    200.03
_cell_measurement_theta_max      66.51
_cell_measurement_theta_min      2.52
_cell_volume                     11420.2(7)
_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      200.03
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            94988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.104
_diffrn_reflns_theta_max         67.104
_diffrn_reflns_theta_min         4.209
_diffrn_source                   micro-focus
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.371
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1130 before and 0.0682 after correction.
The Ratio of minimum to maximum transmission is 0.5634.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5220
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.235
_refine_diff_density_min         -2.138
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         10131
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0628
_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)+(0.0492P)²+248.6481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1560
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8808
_reflns_number_total             10131
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02092h2.cif
_cod_data_source_block           bb_si_002
_cod_depositor_comments
'Adding full bibliography for 7717019--7717022.cif.'
_cod_original_formula_sum        'C54.25 H56.50 Au Cl4.50 F6 P3 S'
_cod_database_code               7717022
_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   0.634
_shelx_estimated_absorpt_t_min   0.105
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.61032(2) 0.66059(3) 0.54834(2) 0.03111(12) Uani 1 1 d . . . . .
S1 S 0.71172(6) 0.73707(19) 0.65311(8) 0.0380(5) Uani 1 1 d . . . . .
P1 P 0.66312(5) 0.66968(19) 0.54134(8) 0.0305(4) Uani 1 1 d . . . . .
P2 P 0.64733(5) 0.50024(18) 0.61219(8) 0.0303(4) Uani 1 1 d . . . . .
C1 C 0.5636(2) 0.6575(7) 0.5550(3) 0.0334(17) Uani 1 1 d . . . . .
C2 C 0.5587(2) 0.5776(8) 0.5854(4) 0.041(2) Uani 1 1 d . . . . .
H2 H 0.576930 0.512996 0.604692 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5273(3) 0.5893(9) 0.5887(4) 0.049(2) Uani 1 1 d . U . . .
C4 C 0.5225(3) 0.5047(9) 0.6241(4) 0.058(3) Uani 1 1 d D U . . .
C8 C 0.5013(3) 0.6839(12) 0.5584(5) 0.067(3) Uani 1 1 d . . . . .
H8 H 0.479779 0.695080 0.559955 0.080 Uiso 1 1 calc R U . . .
C9 C 0.5055(3) 0.7616(10) 0.5265(5) 0.059(3) Uani 1 1 d . . . . .
H9 H 0.486948 0.824712 0.506446 0.071 Uiso 1 1 calc R U . . .
C10 C 0.5365(2) 0.7493(8) 0.5232(4) 0.042(2) Uani 1 1 d . . . . .
C11 C 0.5424(2) 0.8196(8) 0.4875(4) 0.044(2) Uani 1 1 d . . . . .
C12 C 0.5173(3) 0.9071(9) 0.4501(4) 0.057(3) Uani 1 1 d . . . . .
H12 H 0.495077 0.929616 0.448465 0.068 Uiso 1 1 calc R U . . .
C13 C 0.5238(3) 0.9615(10) 0.4156(4) 0.058(3) Uani 1 1 d . . . . .
H13 H 0.506118 1.021598 0.390830 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5557(3) 0.9313(9) 0.4157(4) 0.047(2) Uani 1 1 d . U . . .
C15 C 0.5616(3) 0.9823(10) 0.3737(4) 0.061(3) Uani 1 1 d D U . . .
C19 C 0.5818(2) 0.8446(8) 0.4549(3) 0.041(2) Uani 1 1 d . . . . .
H19 H 0.604122 0.821885 0.456677 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5755(2) 0.7937(8) 0.4898(3) 0.0352(18) Uani 1 1 d . . . . .
C21 C 0.6788(2) 0.8156(8) 0.5299(3) 0.0361(18) Uani 1 1 d . . . . .
C22 C 0.6743(3) 0.9275(8) 0.5490(3) 0.043(2) Uani 1 1 d . . . . .
H22 H 0.660771 0.927823 0.565269 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6892(3) 1.0389(8) 0.5447(4) 0.052(2) Uani 1 1 d . . . . .
H23 H 0.686807 1.114638 0.558950 0.063 Uiso 1 1 calc R U . . .
C24 C 0.7078(3) 1.0390(10) 0.5192(4) 0.057(3) Uani 1 1 d . . . . .
H24 H 0.718619 1.114563 0.516716 0.068 Uiso 1 1 calc R U . . .
C25 C 0.7106(3) 0.9298(10) 0.4977(4) 0.055(2) Uani 1 1 d . . . . .
H25 H 0.722499 0.931315 0.479210 0.066 Uiso 1 1 calc R U . . .
C26 C 0.6965(3) 0.8180(9) 0.5026(4) 0.045(2) Uani 1 1 d . . . . .
H26 H 0.698653 0.743087 0.487593 0.055 Uiso 1 1 calc R U . . .
C27 C 0.6570(2) 0.5548(8) 0.4936(3) 0.0371(18) Uani 1 1 d . . . . .
C28 C 0.6206(3) 0.5295(9) 0.4501(4) 0.048(2) Uani 1 1 d . . . . .
H28 H 0.599612 0.574108 0.445565 0.058 Uiso 1 1 calc R U . . .
C29 C 0.6142(3) 0.4410(10) 0.4132(4) 0.057(3) Uani 1 1 d . . . . .
H29 H 0.589062 0.424430 0.383354 0.068 Uiso 1 1 calc R U . . .
C30 C 0.6455(3) 0.3758(11) 0.4205(4) 0.063(3) Uani 1 1 d . . . . .
H30 H 0.641409 0.313223 0.395734 0.075 Uiso 1 1 calc R U . . .
C31 C 0.6818(3) 0.4011(10) 0.4630(4) 0.053(2) Uani 1 1 d . . . . .
H31 H 0.702761 0.356945 0.467180 0.064 Uiso 1 1 calc R U . . .
C32 C 0.6881(2) 0.4901(8) 0.4996(3) 0.042(2) Uani 1 1 d . . . . .
H32 H 0.713361 0.507886 0.528847 0.051 Uiso 1 1 calc R U . . .
C33 C 0.7038(2) 0.6127(7) 0.6064(3) 0.0321(17) Uani 1 1 d . . . . .
H33 H 0.726923 0.602203 0.605841 0.039 Uiso 1 1 calc R U . . .
C34 C 0.7457(2) 0.6684(8) 0.7160(3) 0.0366(18) Uani 1 1 d . . . . .
C35 C 0.7757(3) 0.5954(9) 0.7251(4) 0.047(2) Uani 1 1 d . . . . .
H35 H 0.778351 0.576722 0.697029 0.056 Uiso 1 1 calc R U . . .
C36 C 0.8023(3) 0.5495(10) 0.7761(4) 0.058(3) Uani 1 1 d . . . . .
H36 H 0.822701 0.497179 0.782847 0.069 Uiso 1 1 calc R U . . .
C37 C 0.7984(3) 0.5811(10) 0.8168(4) 0.057(3) Uani 1 1 d . . . . .
H37 H 0.816697 0.551131 0.851622 0.069 Uiso 1 1 calc R U . . .
C38 C 0.7689(3) 0.6543(10) 0.8078(4) 0.053(2) Uani 1 1 d . . . . .
H38 H 0.766547 0.673946 0.835981 0.064 Uiso 1 1 calc R U . . .
C39 C 0.7424(3) 0.7002(9) 0.7572(3) 0.045(2) Uani 1 1 d . . . . .
H39 H 0.722175 0.752928 0.750839 0.054 Uiso 1 1 calc R U . . .
C40 C 0.6927(2) 0.4876(7) 0.6181(3) 0.0329(17) Uani 1 1 d . . . . .
H40A H 0.713020 0.460186 0.654360 0.039 Uiso 1 1 calc R U . . .
H40B H 0.690201 0.423167 0.593003 0.039 Uiso 1 1 calc R U . . .
C41 C 0.6596(2) 0.5159(7) 0.6791(3) 0.0337(17) Uani 1 1 d . . . . .
C42 C 0.6833(2) 0.4266(8) 0.7170(3) 0.041(2) Uani 1 1 d . . . . .
H42 H 0.693026 0.358946 0.707723 0.050 Uiso 1 1 calc R U . . .
C43 C 0.6926(3) 0.4362(10) 0.7677(4) 0.051(2) Uani 1 1 d . . . . .
H43 H 0.708556 0.375062 0.793577 0.061 Uiso 1 1 calc R U . . .
C44 C 0.6785(3) 0.5355(10) 0.7805(4) 0.053(2) Uani 1 1 d . . . . .
H44 H 0.684786 0.542013 0.815450 0.063 Uiso 1 1 calc R U . . .
C45 C 0.6558(3) 0.6244(9) 0.7441(4) 0.049(2) Uani 1 1 d . . . . .
H45 H 0.646702 0.692698 0.754036 0.059 Uiso 1 1 calc R U . . .
C46 C 0.6459(2) 0.6156(8) 0.6928(3) 0.0398(19) Uani 1 1 d . . . . .
H46 H 0.629948 0.677323 0.667302 0.048 Uiso 1 1 calc R U . . .
C47 C 0.6260(2) 0.3462(8) 0.5894(4) 0.041(2) Uani 1 1 d . . . . .
C48 C 0.6150(3) 0.2741(9) 0.6161(4) 0.053(2) Uani 1 1 d . . . . .
H48 H 0.618532 0.304906 0.647668 0.063 Uiso 1 1 calc R U . . .
C49 C 0.5987(3) 0.1565(9) 0.5965(6) 0.071(4) Uani 1 1 d . . . . .
H49 H 0.590398 0.108807 0.614367 0.086 Uiso 1 1 calc R U . . .
C50 C 0.5944(3) 0.1072(11) 0.5515(5) 0.076(4) Uani 1 1 d . . . . .
H50 H 0.585097 0.024267 0.539841 0.091 Uiso 1 1 calc R U . . .
C51 C 0.6041(3) 0.1816(10) 0.5246(5) 0.072(4) Uani 1 1 d . . . . .
H51 H 0.600023 0.151957 0.492607 0.086 Uiso 1 1 calc R U . . .
C52 C 0.6197(3) 0.3002(8) 0.5434(4) 0.050(2) Uani 1 1 d . . . . .
H52 H 0.626217 0.350302 0.523897 0.060 Uiso 1 1 calc R U . . .
C5A C 0.4806(4) 0.471(2) 0.5983(10) 0.074(6) Uani 0.65 1 d D U P A 1
H5AA H 0.465045 0.547160 0.585040 0.111 Uiso 0.65 1 calc R U P A 1
H5AB H 0.477658 0.430377 0.624534 0.111 Uiso 0.65 1 calc R U P A 1
H5AC H 0.472286 0.412671 0.568852 0.111 Uiso 0.65 1 calc R U P A 1
C6A C 0.5375(7) 0.579(2) 0.6751(7) 0.089(7) Uani 0.65 1 d D U P A 1
H6AA H 0.561472 0.620625 0.686075 0.134 Uiso 0.65 1 calc R U P A 1
H6AB H 0.542029 0.521259 0.703083 0.134 Uiso 0.65 1 calc R U P A 1
H6AC H 0.518591 0.642105 0.668844 0.134 Uiso 0.65 1 calc R U P A 1
C7A C 0.5446(7) 0.3821(17) 0.6384(12) 0.090(7) Uani 0.65 1 d D U P A 1
H7AA H 0.543234 0.349943 0.607389 0.136 Uiso 0.65 1 calc R U P A 1
H7AB H 0.533538 0.320380 0.649725 0.136 Uiso 0.65 1 calc R U P A 1
H7AC H 0.571400 0.396949 0.667256 0.136 Uiso 0.65 1 calc R U P A 1
C16A C 0.5510(11) 1.1220(18) 0.3659(14) 0.095(10) Uani 0.5 1 d D U P B 1
H16A H 0.530868 1.136543 0.371717 0.142 Uiso 0.5 1 calc R U P B 1
H16B H 0.541766 1.146971 0.329729 0.142 Uiso 0.5 1 calc R U P B 1
H16C H 0.573552 1.171961 0.391200 0.142 Uiso 0.5 1 calc R U P B 1
C17A C 0.5326(11) 0.923(4) 0.3201(10) 0.111(13) Uani 0.5 1 d D U P B 1
H17A H 0.532374 0.832128 0.324029 0.166 Uiso 0.5 1 calc R U P B 1
H17B H 0.539725 0.942818 0.295474 0.166 Uiso 0.5 1 calc R U P B 1
H17C H 0.507204 0.957582 0.306228 0.166 Uiso 0.5 1 calc R U P B 1
C18A C 0.6017(7) 0.959(4) 0.389(2) 0.086(11) Uani 0.5 1 d D U P B 1
H18A H 0.620193 0.990041 0.424569 0.130 Uiso 0.5 1 calc R U P B 1
H18B H 0.605292 1.003031 0.363727 0.130 Uiso 0.5 1 calc R U P B 1
H18C H 0.605475 0.868509 0.387236 0.130 Uiso 0.5 1 calc R U P B 1
C5B C 0.4854(10) 0.523(7) 0.620(2) 0.118(16) Uani 0.35 1 d D U P A 2
H5BA H 0.473872 0.603449 0.602900 0.177 Uiso 0.35 1 calc R U P A 2
H5BB H 0.490699 0.522169 0.655615 0.177 Uiso 0.35 1 calc R U P A 2
H5BC H 0.467696 0.454412 0.599047 0.177 Uiso 0.35 1 calc R U P A 2
C6B C 0.5578(8) 0.508(4) 0.6809(8) 0.083(11) Uani 0.35 1 d D U P A 2
H6BA H 0.580800 0.507196 0.680746 0.125 Uiso 0.35 1 calc R U P A 2
H6BB H 0.557821 0.435047 0.700221 0.125 Uiso 0.35 1 calc R U P A 2
H6BC H 0.557486 0.585400 0.698188 0.125 Uiso 0.35 1 calc R U P A 2
C7B C 0.5196(16) 0.372(2) 0.603(2) 0.095(13) Uani 0.35 1 d D U P A 2
H7BA H 0.495353 0.362596 0.568749 0.143 Uiso 0.35 1 calc R U P A 2
H7BB H 0.520755 0.310955 0.628230 0.143 Uiso 0.35 1 calc R U P A 2
H7BC H 0.540859 0.357039 0.599971 0.143 Uiso 0.35 1 calc R U P A 2
C16B C 0.5339(11) 1.088(3) 0.3410(16) 0.116(13) Uani 0.5 1 d D U P B 2
H16D H 0.511638 1.082944 0.342911 0.175 Uiso 0.5 1 calc R U P B 2
H16E H 0.525479 1.079563 0.304066 0.175 Uiso 0.5 1 calc R U P B 2
H16F H 0.546600 1.169088 0.354982 0.175 Uiso 0.5 1 calc R U P B 2
C17B C 0.5480(12) 0.876(3) 0.3334(11) 0.098(11) Uani 0.5 1 d D U P B 2
H17D H 0.569270 0.817835 0.344652 0.147 Uiso 0.5 1 calc R U P B 2
H17E H 0.539105 0.910867 0.298672 0.147 Uiso 0.5 1 calc R U P B 2
H17F H 0.527091 0.830411 0.331139 0.147 Uiso 0.5 1 calc R U P B 2
C18B C 0.6033(6) 1.013(4) 0.3990(18) 0.075(10) Uani 0.5 1 d D U P B 2
H18D H 0.609732 1.091474 0.419243 0.113 Uiso 0.5 1 calc R U P B 2
H18E H 0.607967 1.023478 0.371347 0.113 Uiso 0.5 1 calc R U P B 2
H18F H 0.619234 0.944755 0.422773 0.113 Uiso 0.5 1 calc R U P B 2
Cl3 Cl 0.58078(11) -0.1166(3) 0.66416(15) 0.0900(10) Uani 1 1 d . . . . .
C54 C 0.5959(3) -0.0583(5) 0.7248(5) 0.130(7) Uani 1 1 d D . . . .
H54C H 0.623479 -0.075677 0.750159 0.156 Uiso 0.5 1 calc R U P C 2
H54D H 0.582011 -0.100757 0.737899 0.156 Uiso 0.5 1 calc R U P C 2
H54A H 0.590354 0.032932 0.721867 0.156 Uiso 0.5 1 calc R U P D 1
H54B H 0.623855 -0.069651 0.749445 0.156 Uiso 0.5 1 calc R U P D 1
Cl4A Cl 0.5731(2) -0.1346(8) 0.7502(3) 0.098(2) Uani 0.5 1 d D . P E 1
Cl4B Cl 0.5880(2) 0.1039(6) 0.7216(3) 0.113(3) Uani 0.5 1 d D . P E 2
P3 P 0.79498(7) 0.3660(2) 0.62475(10) 0.0506(6) Uani 1 1 d . . . . .
F1 F 0.7580(2) 0.3213(7) 0.6203(4) 0.095(2) Uani 1 1 d . . . . .
F2 F 0.7742(2) 0.3429(6) 0.5635(3) 0.0772(19) Uani 1 1 d . . . . .
F3 F 0.77832(17) 0.5063(6) 0.6124(3) 0.0688(17) Uani 1 1 d . . . . .
F4 F 0.8155(3) 0.3915(9) 0.6865(3) 0.114(3) Uani 1 1 d . . . . .
F5 F 0.8109(3) 0.2281(7) 0.6362(3) 0.099(3) Uani 1 1 d . . . . .
F6 F 0.8311(2) 0.4168(8) 0.6276(4) 0.112(3) Uani 1 1 d . . . . .
Cl1 Cl 0.79188(13) 0.8095(4) 0.60503(15) 0.1047(13) Uani 1 1 d . . . . .
Cl2 Cl 0.87284(18) 0.8366(6) 0.6668(4) 0.197(3) Uani 1 1 d D . . . .
C53 C 0.8349(3) 0.7354(11) 0.6492(6) 0.102(5) Uani 1 1 d D . . . .
H53A H 0.836914 0.658321 0.632885 0.123 Uiso 1 1 calc R U . . .
H53B H 0.836171 0.710743 0.681324 0.123 Uiso 1 1 calc R U . . .
Cl5 Cl 0.5133(8) 0.3459(16) 0.2683(6) 0.153(8) Uani 0.25 1 d D U P F -1
Cl6 Cl 0.5165(7) 0.6150(15) 0.2632(9) 0.142(9) Uani 0.25 1 d D U P F -1
C55 C 0.4865(8) 0.482(2) 0.2328(14) 0.140(11) Uani 0.25 1 d D U P F -1
H55A H 0.477957 0.475450 0.195382 0.168 Uiso 0.25 1 calc R U P F -1
H55B H 0.463701 0.488904 0.233750 0.168 Uiso 0.25 1 calc R U P F -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 83.48(7) . . ?
C1 Au1 P1 178.5(2) . . ?
C1 Au1 P2 97.3(2) . . ?
C20 Au1 P1 98.0(2) . . ?
C20 Au1 P2 176.8(2) . . ?
C20 Au1 C1 81.3(3) . . ?
C34 S1 C33 103.2(4) . . ?
C21 P1 Au1 121.7(3) . . ?
C21 P1 C27 108.9(4) . . ?
C21 P1 C33 105.7(4) . . ?
C27 P1 Au1 109.7(3) . . ?
C27 P1 C33 105.6(4) . . ?
C33 P1 Au1 104.0(3) . . ?
C40 P2 Au1 107.4(3) . . ?
C41 P2 Au1 119.6(3) . . ?
C41 P2 C40 106.5(4) . . ?
C47 P2 Au1 112.1(3) . . ?
C47 P2 C40 103.8(4) . . ?
C47 P2 C41 106.3(4) . . ?
C2 C1 Au1 126.4(6) . . ?
C2 C1 C10 122.0(8) . . ?
C10 C1 Au1 111.6(6) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.0(8) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 121.4(9) . . ?
C8 C3 C2 116.4(10) . . ?
C8 C3 C4 122.2(8) . . ?
C3 C4 C5A 111.1(13) . . ?
C3 C4 C6A 106.3(12) . . ?
C3 C4 C7A 113.9(11) . . ?
C3 C4 C5B 115(3) . . ?
C3 C4 C6B 111.1(16) . . ?
C3 C4 C7B 105.3(18) . . ?
C5A C4 C6A 109.8(13) . . ?
C7A C4 C5A 107.2(14) . . ?
C7A C4 C6A 108.5(17) . . ?
C5B C4 C7B 104(3) . . ?
C6B C4 C5B 113(3) . . ?
C6B C4 C7B 107(3) . . ?
C3 C8 H8 118.7 . . ?
C9 C8 C3 122.6(9) . . ?
C9 C8 H8 118.7 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(9) . . ?
C10 C9 H9 119.6 . . ?
C1 C10 C11 117.3(8) . . ?
C9 C10 C1 117.0(9) . . ?
C9 C10 C11 125.6(9) . . ?
C12 C11 C10 125.8(8) . . ?
C12 C11 C20 116.9(9) . . ?
C20 C11 C10 117.3(8) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.8(9) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.6(9) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 122.3(8) . . ?
C13 C14 C19 116.4(9) . . ?
C19 C14 C15 121.2(8) . . ?
C16A C15 C14 107.5(16) . . ?
C17A C15 C14 110(2) . . ?
C17A C15 C16A 104(2) . . ?
C18A C15 C14 112(2) . . ?
C18A C15 C16A 113(2) . . ?
C18A C15 C17A 110(3) . . ?
C16B C15 C14 112(2) . . ?
C16B C15 C17B 103(2) . . ?
C17B C15 C14 104.5(18) . . ?
C18B C15 C14 110(2) . . ?
C18B C15 C16B 115(3) . . ?
C18B C15 C17B 112(2) . . ?
C14 C19 H19 119.3 . . ?
C20 C19 C14 121.4(8) . . ?
C20 C19 H19 119.3 . . ?
C11 C20 Au1 112.1(7) . . ?
C19 C20 Au1 126.0(6) . . ?
C19 C20 C11 121.8(8) . . ?
C22 C21 P1 120.1(7) . . ?
C22 C21 C26 119.0(8) . . ?
C26 C21 P1 120.9(7) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(9) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.5(9) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(9) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.1(9) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.5(9) . . ?
C25 C26 H26 120.2 . . ?
C28 C27 P1 118.8(6) . . ?
C28 C27 C32 119.1(8) . . ?
C32 C27 P1 122.1(6) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.3(9) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.7(9) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(9) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(9) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 120.1 . . ?
C31 C32 C27 119.8(8) . . ?
C31 C32 H32 120.1 . . ?
S1 C33 P1 104.6(4) . . ?
S1 C33 H33 110.2 . . ?
P1 C33 H33 110.2 . . ?
C40 C33 S1 113.0(6) . . ?
C40 C33 P1 108.4(5) . . ?
C40 C33 H33 110.2 . . ?
C35 C34 S1 122.4(7) . . ?
C35 C34 C39 120.8(8) . . ?
C39 C34 S1 116.6(7) . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.3(9) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.3(10) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.2(9) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.9(10) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 C38 119.6(9) . . ?
C34 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
P2 C40 H40A 109.4 . . ?
P2 C40 H40B 109.4 . . ?
C33 C40 P2 111.2(5) . . ?
C33 C40 H40A 109.4 . . ?
C33 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C42 C41 P2 119.2(6) . . ?
C46 C41 P2 120.9(6) . . ?
C46 C41 C42 119.9(8) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.1(8) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.4 . . ?
C42 C43 C44 119.1(9) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 119.3 . . ?
C45 C44 C43 121.5(9) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.1(9) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 120.4 . . ?
C45 C46 C41 119.3(8) . . ?
C45 C46 H46 120.4 . . ?
C48 C47 P2 122.4(7) . . ?
C52 C47 P2 118.9(7) . . ?
C52 C47 C48 118.6(9) . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.7(11) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.5(12) . . ?
C50 C49 H49 119.3 . . ?
C49 C50 H50 121.1 . . ?
C51 C50 C49 117.8(10) . . ?
C51 C50 H50 121.1 . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C52 121.0(12) . . ?
C52 C51 H51 119.5 . . ?
C47 C52 C51 121.2(11) . . ?
C47 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
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 . . ?
C15 C16A H16A 109.5 . . ?
C15 C16A H16B 109.5 . . ?
C15 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15 C17A H17A 109.5 . . ?
C15 C17A H17B 109.5 . . ?
C15 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C15 C18A H18A 109.5 . . ?
C15 C18A H18B 109.5 . . ?
C15 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C4 C5B H5BA 109.5 . . ?
C4 C5B H5BB 109.5 . . ?
C4 C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C4 C6B H6BA 109.5 . . ?
C4 C6B H6BB 109.5 . . ?
C4 C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C4 C7B H7BA 109.5 . . ?
C4 C7B H7BB 109.5 . . ?
C4 C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C15 C16B H16D 109.5 . . ?
C15 C16B H16E 109.5 . . ?
C15 C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15 C17B H17D 109.5 . . ?
C15 C17B H17E 109.5 . . ?
C15 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C15 C18B H18D 109.5 . . ?
C15 C18B H18E 109.5 . . ?
C15 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
Cl3 C54 H54C 109.5 . . ?
Cl3 C54 H54D 109.5 . . ?
Cl3 C54 H54A 109.5 . . ?
Cl3 C54 H54B 109.5 . . ?
Cl3 C54 Cl4A 110.8(6) . . ?
Cl3 C54 Cl4B 110.9(6) . . ?
H54C C54 H54D 108.0 . . ?
H54A C54 H54B 108.1 . . ?
Cl4A C54 H54A 109.5 . . ?
Cl4A C54 H54B 109.5 . . ?
Cl4B C54 H54C 109.5 . . ?
Cl4B C54 H54D 109.5 . . ?
F1 P3 F2 89.5(4) . . ?
F1 P3 F3 88.6(4) . . ?
F1 P3 F4 90.1(5) . . ?
F1 P3 F6 177.3(5) . . ?
F2 P3 F3 89.4(4) . . ?
F2 P3 F4 178.9(4) . . ?
F2 P3 F6 89.4(5) . . ?
F4 P3 F3 89.6(4) . . ?
F5 P3 F1 91.1(5) . . ?
F5 P3 F2 90.0(4) . . ?
F5 P3 F3 179.3(6) . . ?
F5 P3 F4 91.0(4) . . ?
F5 P3 F6 91.4(5) . . ?
F6 P3 F3 88.8(4) . . ?
F6 P3 F4 90.9(6) . . ?
Cl1 C53 Cl2 109.9(7) . . ?
Cl1 C53 H53A 109.7 . . ?
Cl1 C53 H53B 109.7 . . ?
Cl2 C53 H53A 109.7 . . ?
Cl2 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
Cl5 C55 H55A 110.1 . . ?
Cl5 C55 H55B 110.1 . . ?
Cl6 C55 Cl5 107.9(8) . . ?
Cl6 C55 H55A 110.1 . . ?
Cl6 C55 H55B 110.1 . . ?
H55A C55 H55B 108.4 . . ?
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 2.3746(19) . ?
Au1 P2 2.393(2) . ?
Au1 C1 2.109(8) . ?
Au1 C20 2.099(8) . ?
S1 C33 1.836(8) . ?
S1 C34 1.783(8) . ?
P1 C21 1.800(9) . ?
P1 C27 1.810(9) . ?
P1 C33 1.849(8) . ?
P2 C40 1.835(8) . ?
P2 C41 1.816(8) . ?
P2 C47 1.810(9) . ?
C1 C2 1.361(12) . ?
C1 C10 1.398(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.402(12) . ?
C3 C4 1.510(15) . ?
C3 C8 1.389(15) . ?
C4 C5A 1.526(13) . ?
C4 C6A 1.530(14) . ?
C4 C7A 1.520(14) . ?
C4 C5B 1.523(17) . ?
C4 C6B 1.523(17) . ?
C4 C7B 1.525(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(13) . ?
C10 C11 1.459(13) . ?
C11 C12 1.391(13) . ?
C11 C20 1.397(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.364(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(14) . ?
C14 C15 1.542(14) . ?
C14 C19 1.418(12) . ?
C15 C16A 1.532(16) . ?
C15 C17A 1.521(16) . ?
C15 C18A 1.514(16) . ?
C15 C16B 1.521(16) . ?
C15 C17B 1.527(16) . ?
C15 C18B 1.516(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.353(12) . ?
C21 C22 1.388(12) . ?
C21 C26 1.408(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(12) . ?
C27 C32 1.406(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(15) . ?
C30 H30 0.9500 . ?
C30 C31 1.368(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(13) . ?
C32 H32 0.9500 . ?
C33 H33 1.0000 . ?
C33 C40 1.522(11) . ?
C34 C35 1.382(12) . ?
C34 C39 1.386(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(15) . ?
C37 H37 0.9500 . ?
C37 C38 1.364(15) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(13) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.393(12) . ?
C41 C46 1.384(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.374(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(13) . ?
C44 H44 0.9500 . ?
C44 C45 1.359(14) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(13) . ?
C47 C52 1.369(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(14) . ?
C49 H49 0.9500 . ?
C49 C50 1.389(18) . ?
C50 H50 0.9500 . ?
C50 C51 1.362(19) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(13) . ?
C52 H52 0.9500 . ?
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 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
Cl3 C54 1.705(13) . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 Cl4A 1.7497(10) . ?
C54 Cl4B 1.7496(10) . ?
P3 F1 1.570(8) . ?
P3 F2 1.577(7) . ?
P3 F3 1.602(6) . ?
P3 F4 1.596(8) . ?
P3 F5 1.570(7) . ?
P3 F6 1.583(8) . ?
Cl1 C53 1.730(14) . ?
Cl2 C53 1.7498(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
Cl5 C55 1.778(10) . ?
Cl6 C55 1.778(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
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 30.8(8) . . . . ?
Au1 P1 C21 C26 -150.5(6) . . . . ?
Au1 P1 C27 C28 34.3(8) . . . . ?
Au1 P1 C27 C32 -145.2(7) . . . . ?
Au1 P1 C33 S1 -69.0(4) . . . . ?
Au1 P1 C33 C40 51.8(5) . . . . ?
Au1 P2 C40 C33 29.2(6) . . . . ?
Au1 P2 C41 C42 -175.7(6) . . . . ?
Au1 P2 C41 C46 3.8(8) . . . . ?
Au1 P2 C47 C48 -120.1(7) . . . . ?
Au1 P2 C47 C52 58.4(7) . . . . ?
Au1 C1 C2 C3 176.5(6) . . . . ?
Au1 C1 C10 C9 -176.3(7) . . . . ?
Au1 C1 C10 C11 6.7(9) . . . . ?
S1 C33 C40 P2 62.3(6) . . . . ?
S1 C34 C35 C36 177.0(7) . . . . ?
S1 C34 C39 C38 -177.2(7) . . . . ?
P1 C21 C22 C23 174.2(7) . . . . ?
P1 C21 C26 C25 -175.4(7) . . . . ?
P1 C27 C28 C29 -178.4(8) . . . . ?
P1 C27 C32 C31 178.1(7) . . . . ?
P1 C33 C40 P2 -53.1(6) . . . . ?
P2 C41 C42 C43 -179.4(7) . . . . ?
P2 C41 C46 C45 179.9(7) . . . . ?
P2 C47 C48 C49 179.9(7) . . . . ?
P2 C47 C52 C51 178.9(8) . . . . ?
C1 C2 C3 C4 -177.3(8) . . . . ?
C1 C2 C3 C8 1.5(13) . . . . ?
C1 C10 C11 C12 174.6(9) . . . . ?
C1 C10 C11 C20 -3.0(12) . . . . ?
C2 C1 C10 C9 4.2(13) . . . . ?
C2 C1 C10 C11 -172.8(8) . . . . ?
C2 C3 C4 C5A -142.7(12) . . . . ?
C2 C3 C4 C6A 97.8(14) . . . . ?
C2 C3 C4 C7A -21.6(17) . . . . ?
C2 C3 C4 C5B -176(3) . . . . ?
C2 C3 C4 C6B 54(2) . . . . ?
C2 C3 C4 C7B -61(2) . . . . ?
C2 C3 C8 C9 0.6(16) . . . . ?
C3 C8 C9 C10 -0.3(18) . . . . ?
C4 C3 C8 C9 179.4(10) . . . . ?
C8 C3 C4 C5A 38.5(15) . . . . ?
C8 C3 C4 C6A -80.9(15) . . . . ?
C8 C3 C4 C7A 159.7(15) . . . . ?
C8 C3 C4 C5B 6(3) . . . . ?
C8 C3 C4 C6B -124(2) . . . . ?
C8 C3 C4 C7B 120(2) . . . . ?
C8 C9 C10 C1 -2.0(15) . . . . ?
C8 C9 C10 C11 174.7(10) . . . . ?
C9 C10 C11 C12 -2.1(15) . . . . ?
C9 C10 C11 C20 -179.7(9) . . . . ?
C10 C1 C2 C3 -4.0(13) . . . . ?
C10 C11 C12 C13 -175.0(9) . . . . ?
C10 C11 C20 Au1 -2.4(10) . . . . ?
C10 C11 C20 C19 173.5(8) . . . . ?
C11 C12 C13 C14 0.7(17) . . . . ?
C12 C11 C20 Au1 179.8(7) . . . . ?
C12 C11 C20 C19 -4.4(13) . . . . ?
C12 C13 C14 C15 174.1(10) . . . . ?
C12 C13 C14 C19 -2.3(15) . . . . ?
C13 C14 C15 C16A 43.6(19) . . . . ?
C13 C14 C15 C17A -69(2) . . . . ?
C13 C14 C15 C18A 168.0(19) . . . . ?
C13 C14 C15 C16B 12(2) . . . . ?
C13 C14 C15 C17B -98.2(19) . . . . ?
C13 C14 C15 C18B 141.7(18) . . . . ?
C13 C14 C19 C20 0.6(13) . . . . ?
C14 C19 C20 Au1 178.0(6) . . . . ?
C14 C19 C20 C11 2.8(13) . . . . ?
C15 C14 C19 C20 -175.8(8) . . . . ?
C19 C14 C15 C16A -140.2(17) . . . . ?
C19 C14 C15 C17A 107(2) . . . . ?
C19 C14 C15 C18A -16(2) . . . . ?
C19 C14 C15 C16B -171(2) . . . . ?
C19 C14 C15 C17B 78.1(19) . . . . ?
C19 C14 C15 C18B -42.0(19) . . . . ?
C20 C11 C12 C13 2.7(15) . . . . ?
C21 P1 C27 C28 -101.1(8) . . . . ?
C21 P1 C27 C32 79.3(8) . . . . ?
C21 P1 C33 S1 60.3(5) . . . . ?
C21 P1 C33 C40 -178.9(5) . . . . ?
C21 C22 C23 C24 2.2(14) . . . . ?
C22 C21 C26 C25 3.3(13) . . . . ?
C22 C23 C24 C25 1.3(15) . . . . ?
C23 C24 C25 C26 -2.5(16) . . . . ?
C24 C25 C26 C21 0.2(15) . . . . ?
C26 C21 C22 C23 -4.5(13) . . . . ?
C27 P1 C21 C22 159.8(7) . . . . ?
C27 P1 C21 C26 -21.5(8) . . . . ?
C27 P1 C33 S1 175.6(4) . . . . ?
C27 P1 C33 C40 -63.6(6) . . . . ?
C27 C28 C29 C30 0.2(17) . . . . ?
C28 C27 C32 C31 -1.5(14) . . . . ?
C28 C29 C30 C31 -1.2(18) . . . . ?
C29 C30 C31 C32 0.9(18) . . . . ?
C30 C31 C32 C27 0.5(16) . . . . ?
C32 C27 C28 C29 1.1(15) . . . . ?
C33 S1 C34 C35 40.0(8) . . . . ?
C33 S1 C34 C39 -145.2(7) . . . . ?
C33 P1 C21 C22 -87.1(7) . . . . ?
C33 P1 C21 C26 91.5(7) . . . . ?
C33 P1 C27 C28 145.8(7) . . . . ?
C33 P1 C27 C32 -33.7(8) . . . . ?
C34 S1 C33 P1 171.2(4) . . . . ?
C34 S1 C33 C40 53.5(6) . . . . ?
C34 C35 C36 C37 -1.8(15) . . . . ?
C35 C34 C39 C38 -2.3(13) . . . . ?
C35 C36 C37 C38 1.1(16) . . . . ?
C36 C37 C38 C39 -1.0(16) . . . . ?
C37 C38 C39 C34 1.6(14) . . . . ?
C39 C34 C35 C36 2.5(14) . . . . ?
C40 P2 C41 C42 -53.9(7) . . . . ?
C40 P2 C41 C46 125.6(7) . . . . ?
C40 P2 C47 C48 124.3(7) . . . . ?
C40 P2 C47 C52 -57.2(8) . . . . ?
C41 P2 C40 C33 -100.0(6) . . . . ?
C41 P2 C47 C48 12.2(8) . . . . ?
C41 P2 C47 C52 -169.2(7) . . . . ?
C41 C42 C43 C44 -0.6(15) . . . . ?
C42 C41 C46 C45 -0.6(13) . . . . ?
C42 C43 C44 C45 -0.4(16) . . . . ?
C43 C44 C45 C46 0.9(16) . . . . ?
C44 C45 C46 C41 -0.4(14) . . . . ?
C46 C41 C42 C43 1.1(13) . . . . ?
C47 P2 C40 C33 148.1(6) . . . . ?
C47 P2 C41 C42 56.3(7) . . . . ?
C47 P2 C41 C46 -124.2(7) . . . . ?
C47 C48 C49 C50 2.3(16) . . . . ?
C48 C47 C52 C51 -2.6(14) . . . . ?
C48 C49 C50 C51 -4.8(17) . . . . ?
C49 C50 C51 C52 3.6(18) . . . . ?
C50 C51 C52 C47 0.0(17) . . . . ?
C52 C47 C48 C49 1.4(13) . . . . ?
