#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:37:12 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715930.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_7715930
loop_
_publ_author_name
'Tsurugi, Hayato'
'Mori, Hiroki'
'Mori, Haruna'
'Nakamoto, Masami'
'Tanaka, Shinji'
'Mashima, Kazushi'
_publ_section_title
;
 Effect of distal metal species on lewis basicity of a
 μ₃-oxo ligand in a doubly oxo-bridged
 (μ₃-O)[Rh(cod)]₃(μ₄-O)M
 core.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8546
_journal_page_last               8549
_journal_paper_doi               10.1039/d4dt00932k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C48 H57 Au O2 P Rh3'
_chemical_formula_sum            'C48 H57 Au O2 P Rh3'
_chemical_formula_weight         1202.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-03-25 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.2108(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.4939(5)
_cell_length_b                   23.9667(15)
_cell_length_c                   18.8664(11)
_cell_measurement_reflns_used    16070
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     4258.9(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28557
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         3.057
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.662
_exptl_absorpt_correction_T_max  0.394
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2360.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0145
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0160P)²+2.8920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0347
_refine_ls_wR_factor_ref         0.0350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9150
_reflns_number_total             9613
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d4dt00932k2.cif
_cod_data_source_block           NAK5035
_cod_depositor_comments
'Adding full bibliography for 7715930--7715931.cif.'
_cod_database_code               7715930
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+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 0.46007(2) 0.13589(2) 0.20120(2) 0.01131(2) Uani 1 1 d . . . . .
RH1 Rh 0.51612(2) -0.01322(2) 0.24022(2) 0.01111(3) Uani 1 1 d . . . . .
RH2 Rh 0.72610(2) 0.03367(2) 0.16795(2) 0.01178(3) Uani 1 1 d . . . . .
RH3 Rh 0.72225(2) 0.04826(2) 0.32145(2) 0.01118(3) Uani 1 1 d . . . . .
P1 P 0.32679(5) 0.20871(2) 0.16389(3) 0.01230(9) Uani 1 1 d . . . . .
O1 O 0.58156(13) 0.06938(5) 0.23024(7) 0.0121(2) Uani 1 1 d . . . . .
O2 O 0.73389(14) -0.01732(5) 0.25435(7) 0.0141(3) Uani 1 1 d . . . . .
C1 C 0.3148(2) 0.00626(8) 0.26756(11) 0.0174(4) Uani 1 1 d . . . . .
H1 H 0.299728 0.046922 0.275799 0.021 Uiso 1 1 calc R U . . .
C2 C 0.2997(2) -0.00918(8) 0.19496(11) 0.0169(4) Uani 1 1 d . . . . .
H2 H 0.276568 0.022325 0.160730 0.020 Uiso 1 1 calc R U . . .
C3 C 0.2406(2) -0.06562(9) 0.16856(11) 0.0198(4) Uani 1 1 d . . . . .
H3A H 0.183391 -0.060916 0.121333 0.024 Uiso 1 1 calc R U . . .
H3B H 0.177332 -0.080152 0.202191 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3600(2) -0.10794(8) 0.16215(11) 0.0216(4) Uani 1 1 d . . . . .
H4A H 0.323627 -0.146092 0.168549 0.026 Uiso 1 1 calc R U . . .
H4B H 0.388927 -0.105580 0.113629 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4883(2) -0.09777(8) 0.21689(11) 0.0173(4) Uani 1 1 d . . . . .
H5 H 0.576411 -0.117076 0.205924 0.021 Uiso 1 1 calc R U . . .
C6 C 0.4832(2) -0.08880(8) 0.29072(10) 0.0172(4) Uani 1 1 d . . . . .
H6 H 0.567875 -0.102996 0.322477 0.021 Uiso 1 1 calc R U . . .
C7 C 0.3448(2) -0.08969(8) 0.32449(11) 0.0204(4) Uani 1 1 d . . . . .
H7A H 0.363401 -0.105361 0.373325 0.024 Uiso 1 1 calc R U . . .
H7B H 0.275333 -0.114198 0.296020 0.024 Uiso 1 1 calc R U . . .
C8 C 0.2815(2) -0.03086(9) 0.32817(12) 0.0230(4) Uani 1 1 d . . . . .
H8A H 0.177246 -0.033900 0.326811 0.028 Uiso 1 1 calc R U . . .
H8B H 0.319437 -0.013374 0.374176 0.028 Uiso 1 1 calc R U . . .
C9 C 0.7400(2) 0.10098(8) 0.09592(10) 0.0178(4) Uani 1 1 d . . . . .
H9 H 0.696415 0.136600 0.110128 0.021 Uiso 1 1 calc R U . . .
C10 C 0.6420(2) 0.06120(8) 0.06462(10) 0.0164(4) Uani 1 1 d . . . . .
H10 H 0.540402 0.073299 0.059943 0.020 Uiso 1 1 calc R U . . .
C11 C 0.6781(2) 0.02157(9) 0.00649(10) 0.0191(4) Uani 1 1 d . . . . .
H11A H 0.754551 0.038070 -0.018001 0.023 Uiso 1 1 calc R U . . .
H11B H 0.593606 0.016488 -0.029355 0.023 Uiso 1 1 calc R U . . .
C12 C 0.7266(2) -0.03514(9) 0.03760(11) 0.0200(4) Uani 1 1 d . . . . .
H12A H 0.642298 -0.058815 0.041212 0.024 Uiso 1 1 calc R U . . .
H12B H 0.785434 -0.053843 0.004918 0.024 Uiso 1 1 calc R U . . .
C13 C 0.8113(2) -0.02966(9) 0.11060(11) 0.0189(4) Uani 1 1 d . . . . .
H13 H 0.824836 -0.065742 0.137206 0.023 Uiso 1 1 calc R U . . .
C14 C 0.9173(2) 0.01025(9) 0.13170(11) 0.0209(4) Uani 1 1 d . . . . .
H14 H 0.990875 -0.003038 0.170633 0.025 Uiso 1 1 calc R U . . .
C15 C 0.9732(2) 0.05268(10) 0.08206(12) 0.0267(5) Uani 1 1 d . . . . .
H15A H 0.973089 0.035451 0.034361 0.032 Uiso 1 1 calc R U . . .
H15B H 1.072816 0.061668 0.100531 0.032 Uiso 1 1 calc R U . . .
C16 C 0.8876(2) 0.10735(10) 0.07356(12) 0.0251(5) Uani 1 1 d . . . . .
H16A H 0.939569 0.136776 0.102962 0.030 Uiso 1 1 calc R U . . .
H16B H 0.878848 0.119424 0.023017 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6255(2) 0.09548(8) 0.39514(11) 0.0188(4) Uani 1 1 d . . . . .
H17 H 0.533483 0.112929 0.374889 0.023 Uiso 1 1 calc R U . . .
C18 C 0.7461(2) 0.12443(8) 0.37909(11) 0.0207(4) Uani 1 1 d . . . . .
H18 H 0.724430 0.158477 0.349047 0.025 Uiso 1 1 calc R U . . .
C19 C 0.8853(3) 0.12771(10) 0.42945(13) 0.0287(5) Uani 1 1 d . . . . .
H19A H 0.864269 0.125864 0.479479 0.034 Uiso 1 1 calc R U . . .
H19B H 0.931538 0.164015 0.422732 0.034 Uiso 1 1 calc R U . . .
C20 C 0.9883(2) 0.08024(10) 0.41634(13) 0.0294(5) Uani 1 1 d . . . . .
H20A H 1.054697 0.093727 0.383662 0.035 Uiso 1 1 calc R U . . .
H20B H 1.044934 0.070188 0.462236 0.035 Uiso 1 1 calc R U . . .
C21 C 0.9132(2) 0.02874(9) 0.38460(11) 0.0194(4) Uani 1 1 d . . . . .
H21 H 0.975696 0.002814 0.361135 0.023 Uiso 1 1 calc R U . . .
C22 C 0.8000(2) 0.00213(8) 0.41234(10) 0.0179(4) Uani 1 1 d . . . . .
H22 H 0.796730 -0.039233 0.405359 0.022 Uiso 1 1 calc R U . . .
C23 C 0.7437(2) 0.02206(9) 0.47998(11) 0.0242(4) Uani 1 1 d . . . . .
H23A H 0.820391 0.041448 0.510913 0.029 Uiso 1 1 calc R U . . .
H23B H 0.713605 -0.010539 0.506595 0.029 Uiso 1 1 calc R U . . .
C24 C 0.6172(2) 0.06192(10) 0.46247(11) 0.0251(5) Uani 1 1 d . . . . .
H24A H 0.528162 0.039951 0.456805 0.030 Uiso 1 1 calc R U . . .
H24B H 0.613568 0.087860 0.503039 0.030 Uiso 1 1 calc R U . . .
C25 C 0.1603(2) 0.21208(8) 0.20159(10) 0.0146(4) Uani 1 1 d . . . . .
C26 C 0.0852(2) 0.26217(8) 0.20440(11) 0.0184(4) Uani 1 1 d . . . . .
H26 H 0.126292 0.296131 0.191058 0.022 Uiso 1 1 calc R U . . .
C27 C -0.0490(2) 0.26249(9) 0.22661(12) 0.0228(4) Uani 1 1 d . . . . .
H27 H -0.099648 0.296552 0.228165 0.027 Uiso 1 1 calc R U . . .
C28 C -0.1088(2) 0.21291(9) 0.24651(12) 0.0235(4) Uani 1 1 d . . . . .
H28 H -0.201483 0.212967 0.260467 0.028 Uiso 1 1 calc R U . . .
C29 C -0.0336(2) 0.16330(9) 0.24608(12) 0.0235(4) Uani 1 1 d . . . . .
H29 H -0.073937 0.129647 0.260902 0.028 Uiso 1 1 calc R U . . .
C30 C 0.1006(2) 0.16277(8) 0.22400(11) 0.0183(4) Uani 1 1 d . . . . .
H30 H 0.152078 0.128766 0.224133 0.022 Uiso 1 1 calc R U . . .
C31 C 0.2803(2) 0.20966(8) 0.06755(10) 0.0159(4) Uani 1 1 d . . . . .
C32 C 0.3755(2) 0.18685(9) 0.02501(11) 0.0248(5) Uani 1 1 d . . . . .
H32 H 0.456649 0.167124 0.046454 0.030 Uiso 1 1 calc R U . . .
C33 C 0.3517(3) 0.19295(10) -0.04893(12) 0.0292(5) Uani 1 1 d . . . . .
H33 H 0.417004 0.177473 -0.077782 0.035 Uiso 1 1 calc R U . . .
C34 C 0.2337(2) 0.22140(10) -0.08052(12) 0.0276(5) Uani 1 1 d . . . . .
H34 H 0.218495 0.225796 -0.130940 0.033 Uiso 1 1 calc R U . . .
C35 C 0.1377(3) 0.24350(12) -0.03868(13) 0.0373(6) Uani 1 1 d . . . . .
H35 H 0.056293 0.262946 -0.060347 0.045 Uiso 1 1 calc R U . . .
C36 C 0.1606(2) 0.23721(11) 0.03494(12) 0.0304(5) Uani 1 1 d . . . . .
H36 H 0.093595 0.251894 0.063410 0.036 Uiso 1 1 calc R U . . .
C37 C 0.41591(19) 0.27514(7) 0.18365(10) 0.0144(4) Uani 1 1 d . . . . .
C38 C 0.4530(2) 0.29083(8) 0.25491(11) 0.0206(4) Uani 1 1 d . . . . .
H38 H 0.428021 0.267648 0.292235 0.025 Uiso 1 1 calc R U . . .
C39 C 0.5262(2) 0.34030(9) 0.27120(12) 0.0233(4) Uani 1 1 d . . . . .
H39 H 0.549780 0.350974 0.319733 0.028 Uiso 1 1 calc R U . . .
C40 C 0.5654(2) 0.37437(8) 0.21734(13) 0.0231(4) Uani 1 1 d . . . . .
H40 H 0.616581 0.407907 0.228808 0.028 Uiso 1 1 calc R U . . .
C41 C 0.5289(2) 0.35881(9) 0.14692(13) 0.0253(5) Uani 1 1 d . . . . .
H41 H 0.555007 0.381969 0.109836 0.030 Uiso 1 1 calc R U . . .
C42 C 0.4541(2) 0.30941(8) 0.12948(11) 0.0205(4) Uani 1 1 d . . . . .
H42 H 0.429288 0.299231 0.080844 0.025 Uiso 1 1 calc R U . . .
C43 C -0.1855(3) 0.34407(10) -0.02151(16) 0.0351(6) Uani 1 1 d . . . . .
H43 H -0.154036 0.381728 -0.018865 0.042 Uiso 1 1 calc R U . . .
C44 C -0.1871(3) 0.31313(11) 0.04042(14) 0.0327(5) Uani 1 1 d . . . . .
H44 H -0.158097 0.329705 0.085641 0.039 Uiso 1 1 calc R U . . .
C45 C -0.2310(3) 0.25821(10) 0.03632(13) 0.0328(5) Uani 1 1 d . . . . .
H45 H -0.230671 0.236703 0.078640 0.039 Uiso 1 1 calc R U . . .
C46 C -0.2753(3) 0.23455(11) -0.02956(14) 0.0348(5) Uani 1 1 d . . . . .
H46 H -0.306128 0.196812 -0.032451 0.042 Uiso 1 1 calc R U . . .
C47 C -0.2750(3) 0.26561(11) -0.09109(13) 0.0328(5) Uani 1 1 d . . . . .
H47 H -0.306133 0.249262 -0.136217 0.039 Uiso 1 1 calc R U . . .
C48 C -0.2299(3) 0.32001(11) -0.08732(14) 0.0340(5) Uani 1 1 d . . . . .
H48 H -0.229152 0.341203 -0.129820 0.041 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(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
O1 AU1 P1 177.37(4) . . ?
O2 RH1 C5 94.57(7) . . ?
O2 RH1 C6 96.04(7) . . ?
C5 RH1 C6 39.69(8) . . ?
O2 RH1 O1 75.60(5) . . ?
C5 RH1 O1 158.95(6) . . ?
C6 RH1 O1 157.77(7) . . ?
O2 RH1 C1 156.06(7) . . ?
C5 RH1 C1 99.98(8) . . ?
C6 RH1 C1 83.54(8) . . ?
O1 RH1 C1 95.85(6) . . ?
O2 RH1 C2 163.92(7) . . ?
C5 RH1 C2 82.47(8) . . ?
C6 RH1 C2 91.74(8) . . ?
O1 RH1 C2 101.76(6) . . ?
C1 RH1 C2 38.99(8) . . ?
O2 RH1 RH3 47.19(4) . . ?
C5 RH1 RH3 134.41(6) . . ?
C6 RH1 RH3 110.27(6) . . ?
O1 RH1 RH3 49.12(3) . . ?
C1 RH1 RH3 110.50(6) . . ?
C2 RH1 RH3 141.44(5) . . ?
O2 RH1 RH2 46.61(4) . . ?
C5 RH1 RH2 111.60(5) . . ?
C6 RH1 RH2 136.86(6) . . ?
O1 RH1 RH2 48.36(3) . . ?
C1 RH1 RH2 139.57(5) . . ?
C2 RH1 RH2 119.96(5) . . ?
RH3 RH1 RH2 63.593(6) . . ?
O2 RH2 C13 90.06(7) . . ?
O2 RH2 C14 98.92(7) . . ?
C13 RH2 C14 39.40(8) . . ?
O2 RH2 O1 75.90(5) . . ?
C13 RH2 O1 155.66(7) . . ?
C14 RH2 O1 161.18(7) . . ?
O2 RH2 C10 153.89(7) . . ?
C13 RH2 C10 82.83(8) . . ?
C14 RH2 C10 91.44(8) . . ?
O1 RH2 C10 101.01(6) . . ?
O2 RH2 C9 166.27(7) . . ?
C13 RH2 C9 99.29(8) . . ?
C14 RH2 C9 82.44(8) . . ?
O1 RH2 C9 98.41(6) . . ?
C10 RH2 C9 38.82(7) . . ?
O2 RH2 RH1 47.27(4) . . ?
C13 RH2 RH1 107.93(6) . . ?
C14 RH2 RH1 138.89(6) . . ?
O1 RH2 RH1 48.13(3) . . ?
C10 RH2 RH1 111.44(5) . . ?
C9 RH2 RH1 136.43(5) . . ?
O2 RH2 RH3 43.97(4) . . ?
C13 RH2 RH3 130.95(6) . . ?
C14 RH2 RH3 118.34(6) . . ?
O1 RH2 RH3 46.02(3) . . ?
C10 RH2 RH3 145.60(5) . . ?
C9 RH2 RH3 123.55(6) . . ?
RH1 RH2 RH3 57.658(5) . . ?
O2 RH3 C17 153.63(7) . . ?
O2 RH3 C21 94.06(7) . . ?
C17 RH3 C21 99.43(8) . . ?
O2 RH3 C22 93.47(7) . . ?
C17 RH3 C22 83.14(8) . . ?
C21 RH3 C22 39.22(8) . . ?
O2 RH3 O1 75.80(5) . . ?
C17 RH3 O1 97.28(7) . . ?
C21 RH3 O1 159.22(7) . . ?
C22 RH3 O1 156.75(7) . . ?
O2 RH3 C18 167.14(7) . . ?
C17 RH3 C18 38.91(8) . . ?
C21 RH3 C18 82.63(8) . . ?
C22 RH3 C18 91.76(8) . . ?
O1 RH3 C18 103.19(7) . . ?
O2 RH3 RH1 47.91(4) . . ?
C17 RH3 RH1 108.56(6) . . ?
C21 RH3 RH1 134.48(6) . . ?
C22 RH3 RH1 109.00(6) . . ?
O1 RH3 RH1 48.71(3) . . ?
C18 RH3 RH1 140.11(6) . . ?
O2 RH3 RH2 44.01(4) . . ?
C17 RH3 RH2 141.67(6) . . ?
C21 RH3 RH2 114.81(6) . . ?
C22 RH3 RH2 134.51(5) . . ?
O1 RH3 RH2 45.86(3) . . ?
C18 RH3 RH2 126.66(6) . . ?
RH1 RH3 RH2 58.749(5) . . ?
C25 P1 C31 106.12(9) . . ?
C25 P1 C37 106.64(9) . . ?
C31 P1 C37 104.03(9) . . ?
C25 P1 AU1 113.63(6) . . ?
C31 P1 AU1 112.63(6) . . ?
C37 P1 AU1 113.04(6) . . ?
AU1 O1 RH1 127.65(6) . . ?
AU1 O1 RH2 124.48(6) . . ?
RH1 O1 RH2 83.50(5) . . ?
AU1 O1 RH3 134.41(6) . . ?
RH1 O1 RH3 82.17(4) . . ?
RH2 O1 RH3 88.13(5) . . ?
RH3 O2 RH2 92.02(5) . . ?
RH3 O2 RH1 84.91(5) . . ?
RH2 O2 RH1 86.12(5) . . ?
C2 C1 C8 125.11(18) . . ?
C2 C1 RH1 71.71(11) . . ?
C8 C1 RH1 109.79(13) . . ?
C2 C1 H1 114.1 . . ?
C8 C1 H1 114.1 . . ?
RH1 C1 H1 114.1 . . ?
C1 C2 C3 122.62(17) . . ?
C1 C2 RH1 69.30(11) . . ?
C3 C2 RH1 112.87(13) . . ?
C1 C2 H2 114.6 . . ?
C3 C2 H2 114.6 . . ?
RH1 C2 H2 114.6 . . ?
C2 C3 C4 111.49(16) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 112.22(16) . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 124.82(18) . . ?
C6 C5 RH1 70.34(11) . . ?
C4 C5 RH1 111.73(13) . . ?
C6 C5 H5 114.0 . . ?
C4 C5 H5 114.0 . . ?
RH1 C5 H5 114.0 . . ?
C5 C6 C7 122.99(18) . . ?
C5 C6 RH1 69.97(11) . . ?
C7 C6 RH1 112.80(13) . . ?
C5 C6 H6 114.4 . . ?
C7 C6 H6 114.4 . . ?
RH1 C6 H6 114.4 . . ?
C6 C7 C8 111.51(16) . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C1 C8 C7 112.66(16) . . ?
C1 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C1 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C16 122.33(18) . . ?
C10 C9 RH2 70.33(11) . . ?
C16 C9 RH2 112.79(14) . . ?
C10 C9 H9 114.6 . . ?
C16 C9 H9 114.6 . . ?
RH2 C9 H9 114.6 . . ?
C9 C10 C11 121.79(17) . . ?
C9 C10 RH2 70.85(11) . . ?
C11 C10 RH2 112.07(13) . . ?
C9 C10 H10 114.8 . . ?
C11 C10 H10 114.8 . . ?
RH2 C10 H10 114.8 . . ?
C10 C11 C12 111.25(16) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C11 111.89(17) . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 126.60(19) . . ?
C14 C13 RH2 70.67(11) . . ?
C12 C13 RH2 109.84(13) . . ?
C14 C13 H13 113.7 . . ?
C12 C13 H13 113.7 . . ?
RH2 C13 H13 113.7 . . ?
C13 C14 C15 124.84(19) . . ?
C13 C14 RH2 69.92(11) . . ?
C15 C14 RH2 113.89(14) . . ?
C13 C14 H14 113.5 . . ?
C15 C14 H14 113.5 . . ?
RH2 C14 H14 113.5 . . ?
C14 C15 C16 114.36(17) . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C9 C16 C15 112.23(17) . . ?
C9 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C9 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C24 124.98(19) . . ?
C18 C17 RH3 71.70(11) . . ?
C24 C17 RH3 110.11(13) . . ?
C18 C17 H17 114.1 . . ?
C24 C17 H17 114.1 . . ?
RH3 C17 H17 114.1 . . ?
C17 C18 C19 123.8(2) . . ?
C17 C18 RH3 69.39(11) . . ?
C19 C18 RH3 112.99(14) . . ?
C17 C18 H18 114.2 . . ?
C19 C18 H18 114.2 . . ?
RH3 C18 H18 114.2 . . ?
C18 C19 C20 112.26(18) . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 112.93(18) . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 124.58(19) . . ?
C22 C21 RH3 70.46(11) . . ?
C20 C21 RH3 112.01(14) . . ?
C22 C21 H21 114.0 . . ?
C20 C21 H21 114.0 . . ?
RH3 C21 H21 114.0 . . ?
C21 C22 C23 122.38(19) . . ?
C21 C22 RH3 70.32(11) . . ?
C23 C22 RH3 113.33(13) . . ?
C21 C22 H22 114.4 . . ?
C23 C22 H22 114.4 . . ?
RH3 C22 H22 114.4 . . ?
C22 C23 C24 111.23(17) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C17 C24 C23 112.87(17) . . ?
C17 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C17 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C30 C25 C26 119.05(18) . . ?
C30 C25 P1 119.12(14) . . ?
C26 C25 P1 121.68(14) . . ?
C27 C26 C25 120.40(18) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 119.86(19) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.24(19) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.10(19) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.28(18) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
C36 C31 C32 119.01(19) . . ?
C36 C31 P1 122.10(16) . . ?
C32 C31 P1 118.56(15) . . ?
C33 C32 C31 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.0(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 120.8(2) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C42 C37 C38 119.31(18) . . ?
C42 C37 P1 121.48(15) . . ?
C38 C37 P1 119.14(14) . . ?
C39 C38 C37 120.06(19) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.8(2) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 119.11(19) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 120.9(2) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C41 119.8(2) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C48 119.9(2) . . ?
C44 C43 H43 120.1 . . ?
C48 C43 H43 120.1 . . ?
C45 C44 C43 119.9(2) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 119.8(2) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C47 C46 C45 120.2(2) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C46 120.2(2) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C43 120.0(2) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
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 O1 2.0033(12) . ?
AU1 P1 2.2178(5) . ?
RH1 O2 2.0534(13) . ?
RH1 C5 2.0835(19) . ?
RH1 C6 2.0884(18) . ?
RH1 O1 2.0903(12) . ?
RH1 C1 2.0942(19) . ?
RH1 C2 2.1257(19) . ?
RH1 RH3 2.7562(2) . ?
RH1 RH2 2.7890(2) . ?
RH2 O2 2.0312(13) . ?
RH2 C13 2.0853(19) . ?
RH2 C14 2.0951(19) . ?
RH2 O1 2.0979(12) . ?
RH2 C10 2.1173(19) . ?
RH2 C9 2.1241(19) . ?
RH2 RH3 2.9219(3) . ?
RH3 O2 2.0299(13) . ?
RH3 C17 2.0923(19) . ?
RH3 C21 2.0934(19) . ?
RH3 C22 2.0953(19) . ?
RH3 O1 2.1035(13) . ?
RH3 C18 2.122(2) . ?
P1 C25 1.815(2) . ?
P1 C31 1.816(2) . ?
P1 C37 1.8194(19) . ?
C1 C2 1.409(3) . ?
C1 C8 1.513(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.524(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.537(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.515(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.416(3) . ?
C5 H5 1.0000 . ?
C6 C7 1.530(3) . ?
C6 H6 1.0000 . ?
C7 C8 1.538(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.410(3) . ?
C9 C16 1.520(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.522(3) . ?
C10 H10 1.0000 . ?
C11 C12 1.528(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.511(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.409(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.522(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.540(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.404(3) . ?
C17 C24 1.514(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.530(3) . ?
C18 H18 1.0000 . ?
C19 C20 1.540(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.511(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.406(3) . ?
C21 H21 1.0000 . ?
C22 C23 1.521(3) . ?
C22 H22 1.0000 . ?
C23 C24 1.538(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.399(3) . ?
C25 C26 1.400(3) . ?
C26 C27 1.390(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.390(3) . ?
C31 C32 1.393(3) . ?
C32 C33 1.393(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.394(3) . ?
C37 C38 1.398(3) . ?
C38 C39 1.389(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.399(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.386(4) . ?
C43 C48 1.386(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.371(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
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
C8 C1 C2 C3 2.8(3) . . . . ?
RH1 C1 C2 C3 104.56(18) . . . . ?
C8 C1 C2 RH1 -101.74(19) . . . . ?
C1 C2 C3 C4 -94.9(2) . . . . ?
RH1 C2 C3 C4 -15.6(2) . . . . ?
C2 C3 C4 C5 31.3(2) . . . . ?
C3 C4 C5 C6 47.8(3) . . . . ?
C3 C4 C5 RH1 -32.7(2) . . . . ?
C4 C5 C6 C7 1.4(3) . . . . ?
RH1 C5 C6 C7 104.77(18) . . . . ?
C4 C5 C6 RH1 -103.33(18) . . . . ?
C5 C6 C7 C8 -93.4(2) . . . . ?
RH1 C6 C7 C8 -13.2(2) . . . . ?
C2 C1 C8 C7 47.1(3) . . . . ?
RH1 C1 C8 C7 -34.0(2) . . . . ?
C6 C7 C8 C1 31.1(2) . . . . ?
C16 C9 C10 C11 0.5(3) . . . . ?
RH2 C9 C10 C11 -104.63(17) . . . . ?
C16 C9 C10 RH2 105.10(19) . . . . ?
C9 C10 C11 C12 97.2(2) . . . . ?
RH2 C10 C11 C12 16.7(2) . . . . ?
C10 C11 C12 C13 -35.6(2) . . . . ?
C11 C12 C13 C14 -42.7(3) . . . . ?
C11 C12 C13 RH2 37.5(2) . . . . ?
C12 C13 C14 C15 -4.9(3) . . . . ?
RH2 C13 C14 C15 -105.72(19) . . . . ?
C12 C13 C14 RH2 100.81(19) . . . . ?
C13 C14 C15 C16 87.2(3) . . . . ?
RH2 C14 C15 C16 5.8(2) . . . . ?
C10 C9 C16 C15 -57.3(3) . . . . ?
RH2 C9 C16 C15 23.1(2) . . . . ?
C14 C15 C16 C9 -18.8(3) . . . . ?
C24 C17 C18 C19 -2.4(3) . . . . ?
RH3 C17 C18 C19 -104.5(2) . . . . ?
C24 C17 C18 RH3 102.15(19) . . . . ?
C17 C18 C19 C20 90.8(3) . . . . ?
RH3 C18 C19 C20 10.9(2) . . . . ?
C18 C19 C20 C21 -26.4(3) . . . . ?
C19 C20 C21 C22 -51.1(3) . . . . ?
C19 C20 C21 RH3 29.7(2) . . . . ?
C20 C21 C22 C23 -1.9(3) . . . . ?
RH3 C21 C22 C23 -105.73(18) . . . . ?
C20 C21 C22 RH3 103.8(2) . . . . ?
C21 C22 C23 C24 94.2(2) . . . . ?
RH3 C22 C23 C24 13.4(2) . . . . ?
C18 C17 C24 C23 -48.0(3) . . . . ?
RH3 C17 C24 C23 33.3(2) . . . . ?
C22 C23 C24 C17 -30.7(3) . . . . ?
C31 P1 C25 C30 98.31(16) . . . . ?
C37 P1 C25 C30 -151.21(15) . . . . ?
AU1 P1 C25 C30 -25.99(17) . . . . ?
C31 P1 C25 C26 -77.33(17) . . . . ?
C37 P1 C25 C26 33.15(18) . . . . ?
AU1 P1 C25 C26 158.37(14) . . . . ?
C30 C25 C26 C27 -2.4(3) . . . . ?
P1 C25 C26 C27 173.23(16) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C26 C27 C28 C29 1.7(3) . . . . ?
C27 C28 C29 C30 -1.6(3) . . . . ?
C28 C29 C30 C25 -0.5(3) . . . . ?
C26 C25 C30 C29 2.5(3) . . . . ?
P1 C25 C30 C29 -173.28(16) . . . . ?
C25 P1 C31 C36 30.7(2) . . . . ?
C37 P1 C31 C36 -81.58(19) . . . . ?
AU1 P1 C31 C36 155.65(16) . . . . ?
C25 P1 C31 C32 -155.89(16) . . . . ?
C37 P1 C31 C32 91.81(17) . . . . ?
AU1 P1 C31 C32 -30.96(18) . . . . ?
C36 C31 C32 C33 1.5(3) . . . . ?
P1 C31 C32 C33 -172.09(18) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C32 C33 C34 C35 -0.7(4) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C34 C35 C36 C31 1.0(4) . . . . ?
C32 C31 C36 C35 -1.9(4) . . . . ?
P1 C31 C36 C35 171.4(2) . . . . ?
C25 P1 C37 C42 -121.83(17) . . . . ?
C31 P1 C37 C42 -9.90(18) . . . . ?
AU1 P1 C37 C42 112.59(15) . . . . ?
C25 P1 C37 C38 61.30(17) . . . . ?
C31 P1 C37 C38 173.22(16) . . . . ?
AU1 P1 C37 C38 -64.28(16) . . . . ?
C42 C37 C38 C39 0.4(3) . . . . ?
P1 C37 C38 C39 177.37(16) . . . . ?
C37 C38 C39 C40 -0.9(3) . . . . ?
C38 C39 C40 C41 0.8(3) . . . . ?
C39 C40 C41 C42 -0.3(3) . . . . ?
C38 C37 C42 C41 0.1(3) . . . . ?
P1 C37 C42 C41 -176.72(16) . . . . ?
C40 C41 C42 C37 -0.2(3) . . . . ?
C48 C43 C44 C45 0.9(4) . . . . ?
C43 C44 C45 C46 -1.1(4) . . . . ?
C44 C45 C46 C47 0.4(4) . . . . ?
C45 C46 C47 C48 0.4(4) . . . . ?
C46 C47 C48 C43 -0.5(4) . . . . ?
C44 C43 C48 C47 -0.2(4) . . . . ?
