# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NAK5035
_database_code_depnum_ccdc_archive 'CCDC 2343177'
loop_
_audit_author_name
_audit_author_address
'Hayato Tsurugi'
;Osaka University
Japan
;
_audit_update_record             
;
2024-03-25 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C48 H57 Au O2 P Rh3'
_chemical_formula_moiety         'C48 H57 Au O2 P Rh3'
_chemical_formula_weight         1202.63
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
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
#------------------------------------------------------------------------------
_cell_length_a                   9.4939(5)
_cell_length_b                   23.9667(15)
_cell_length_c                   18.8664(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.2108(13)
_cell_angle_gamma                90.0000
_cell_volume                     4258.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16070
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2360.00
_exptl_absorpt_coefficient_mu    4.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_T_max  0.394

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            28557
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         3.057
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9613
_reflns_number_gt                9150
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0145
_refine_ls_wR_factor_ref         0.0350
_refine_ls_wR_factor_gt          0.0347
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9613
_refine_ls_number_parameters     496
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0160P)²+2.8920P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NAK6024
_database_code_depnum_ccdc_archive 'CCDC 2343178'
loop_
_audit_author_name
_audit_author_address
'Hayato Tsurugi'
;Osaka University
Japan
;
_audit_update_record             
;
2024-03-25 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C63 H69 Au2 B F4 O2 P2 Rh3'
_chemical_formula_moiety         'C63 H69 Au2 B F4 O2 P2 Rh3'
_chemical_formula_weight         1709.64
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.8050(13)
_cell_length_b                   15.7979(17)
_cell_length_c                   16.7992(17)
_cell_angle_alpha                106.2944(10)
_cell_angle_beta                 101.4607(11)
_cell_angle_gamma                107.842(2)
_cell_volume                     2950.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9204
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1654.00
_exptl_absorpt_coefficient_mu    5.902
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.880


#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            42648
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         3.143
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             13368
_reflns_number_gt                12001
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0761
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13368
_refine_ls_number_parameters     694
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0284P)²+15.3242P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.23
_refine_diff_density_min         -2.65
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
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)
;
Rh Rh -1.1178 0.9187
;
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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.43494(2) 0.48941(2) 0.74277(2) 0.01692(5) Uani 1 1 d . . . . .
AU2 Au -0.00839(2) 0.21431(2) 0.39598(2) 0.02110(5) Uani 1 1 d . . . . .
RH1 Rh 0.26812(3) 0.26049(2) 0.55911(2) 0.01726(7) Uani 1 1 d . . . . .
RH2 Rh 0.23314(3) 0.42694(2) 0.53300(2) 0.01817(8) Uani 1 1 d . . . . .
RH3 Rh 0.12174(3) 0.32710(2) 0.63423(2) 0.01522(7) Uani 1 1 d . . . . .
P1 P 0.59362(10) 0.59555(8) 0.84938(8) 0.0189(2) Uani 1 1 d . . . . .
P2 P -0.15265(11) 0.14209(9) 0.27190(8) 0.0214(2) Uani 1 1 d . . . . .
F1 F 1.2652(4) 0.7836(3) 1.1021(4) 0.0674(13) Uani 1 1 d . . . . .
F2 F 1.0745(4) 0.7453(4) 1.0831(4) 0.0915(19) Uani 1 1 d . . . . .
F3 F 1.2016(4) 0.8631(5) 1.2060(3) 0.0903(18) Uani 1 1 d . . . . .
F4 F 1.1841(5) 0.8853(4) 1.0809(5) 0.098(2) Uani 1 1 d . . . . .
O1 O 0.2930(3) 0.3974(2) 0.6422(2) 0.0174(6) Uani 1 1 d . . . . .
O2 O 0.1264(3) 0.2873(2) 0.5055(2) 0.0177(6) Uani 1 1 d . . . . .
C1 C 0.6993(4) 0.5461(3) 0.8781(3) 0.0225(9) Uani 1 1 d . . . . .
C2 C 0.7853(4) 0.5888(4) 0.9593(4) 0.0350(13) Uani 1 1 d . . . . .
H2 H 0.794217 0.648736 0.998986 0.042 Uiso 1 1 calc R U . . .
C3 C 0.8577(5) 0.5435(5) 0.9821(4) 0.0399(14) Uani 1 1 d . . . . .
H3 H 0.916549 0.573166 1.036958 0.048 Uiso 1 1 calc R U . . .
C4 C 0.8446(5) 0.4560(5) 0.9256(4) 0.0365(13) Uani 1 1 d . . . . .
H4 H 0.893040 0.424809 0.942472 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7613(5) 0.4130(4) 0.8441(4) 0.0331(12) Uani 1 1 d . . . . .
H5 H 0.753366 0.353234 0.804899 0.040 Uiso 1 1 calc R U . . .
C6 C 0.6894(4) 0.4583(4) 0.8205(3) 0.0259(10) Uani 1 1 d . . . . .
H6 H 0.632781 0.429355 0.764563 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6614(4) 0.6981(3) 0.8219(3) 0.0213(9) Uani 1 1 d . . . . .
C8 C 0.5892(5) 0.7392(4) 0.7882(3) 0.0281(11) Uani 1 1 d . . . . .
H8 H 0.508178 0.709847 0.776394 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6341(5) 0.8218(4) 0.7719(4) 0.0332(12) Uani 1 1 d . . . . .
H9 H 0.584459 0.850197 0.751079 0.040 Uiso 1 1 calc R U . . .
C10 C 0.7505(5) 0.8627(4) 0.7859(4) 0.0311(11) Uani 1 1 d . . . . .
H10 H 0.781277 0.919122 0.774155 0.037 Uiso 1 1 calc R U . . .
C11 C 0.8236(5) 0.8222(4) 0.8171(4) 0.0338(12) Uani 1 1 d . . . . .
H11 H 0.904173 0.850616 0.826548 0.041 Uiso 1 1 calc R U . . .
C12 C 0.7780(4) 0.7385(4) 0.8349(4) 0.0282(11) Uani 1 1 d . . . . .
H12 H 0.827764 0.710128 0.855680 0.034 Uiso 1 1 calc R U . . .
C13 C 0.5654(4) 0.6482(3) 0.9493(3) 0.0204(9) Uani 1 1 d . . . . .
C14 C 0.4670(5) 0.5978(4) 0.9651(4) 0.0293(11) Uani 1 1 d . . . . .
H14 H 0.416359 0.536132 0.924042 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4421(5) 0.6370(5) 1.0405(4) 0.0389(14) Uani 1 1 d . . . . .
H15 H 0.373976 0.602676 1.050464 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5175(6) 0.7268(5) 1.1016(4) 0.0400(14) Uani 1 1 d . . . . .
H16 H 0.500933 0.753468 1.153422 0.048 Uiso 1 1 calc R U . . .
C17 C 0.6166(5) 0.7771(4) 1.0867(4) 0.0342(12) Uani 1 1 d . . . . .
H17 H 0.668588 0.837802 1.128546 0.041 Uiso 1 1 calc R U . . .
C18 C 0.6398(5) 0.7382(4) 1.0101(4) 0.0286(11) Uani 1 1 d . . . . .
H18 H 0.706674 0.773274 0.999194 0.034 Uiso 1 1 calc R U . . .
C19 C -0.1702(4) 0.2255(4) 0.2189(3) 0.0250(10) Uani 1 1 d . . . . .
C20 C -0.2681(5) 0.2466(4) 0.2061(4) 0.0312(11) Uani 1 1 d . . . . .
H20 H -0.328370 0.219919 0.227774 0.037 Uiso 1 1 calc R U . . .
C21 C -0.2774(5) 0.3074(4) 0.1612(4) 0.0356(12) Uani 1 1 d . . . . .
H21 H -0.343472 0.323374 0.153844 0.043 Uiso 1 1 calc R U . . .
C22 C -0.1932(5) 0.3442(4) 0.1276(4) 0.0358(13) Uani 1 1 d . . . . .
H22 H -0.202981 0.382106 0.093964 0.043 Uiso 1 1 calc R U . . .
C23 C -0.0937(6) 0.3261(5) 0.1427(5) 0.0464(16) Uani 1 1 d . . . . .
H23 H -0.033926 0.352965 0.120767 0.056 Uiso 1 1 calc R U . . .
C24 C -0.0810(5) 0.2687(4) 0.1901(5) 0.0418(14) Uani 1 1 d . . . . .
H24 H -0.010980 0.258791 0.202843 0.050 Uiso 1 1 calc R U . . .
C25 C -0.1241(4) 0.0546(3) 0.1918(3) 0.0231(10) Uani 1 1 d . . . . .
C26 C -0.0555(4) 0.0087(3) 0.2212(3) 0.0250(10) Uani 1 1 d . . . . .
H26 H -0.028815 0.020031 0.281615 0.030 Uiso 1 1 calc R U . . .
C27 C -0.0265(5) -0.0538(3) 0.1608(4) 0.0294(11) Uani 1 1 d . . . . .
H27 H 0.019435 -0.085579 0.180309 0.035 Uiso 1 1 calc R U . . .
C28 C -0.0642(5) -0.0698(4) 0.0730(4) 0.0296(11) Uani 1 1 d . . . . .
H28 H -0.043389 -0.111858 0.032478 0.036 Uiso 1 1 calc R U . . .
C29 C -0.1322(5) -0.0247(4) 0.0441(4) 0.0324(12) Uani 1 1 d . . . . .
H29 H -0.158259 -0.035922 -0.016415 0.039 Uiso 1 1 calc R U . . .
C30 C -0.1626(4) 0.0373(4) 0.1032(3) 0.0282(11) Uani 1 1 d . . . . .
H30 H -0.209742 0.067829 0.082978 0.034 Uiso 1 1 calc R U . . .
C31 C -0.2903(4) 0.0844(3) 0.2849(3) 0.0234(10) Uani 1 1 d . . . . .
C32 C -0.3040(5) 0.1077(4) 0.3681(3) 0.0272(10) Uani 1 1 d . . . . .
H32 H -0.240452 0.153513 0.417091 0.033 Uiso 1 1 calc R U . . .
C33 C -0.4086(5) 0.0650(4) 0.3799(4) 0.0340(12) Uani 1 1 d . . . . .
H33 H -0.417015 0.081757 0.436468 0.041 Uiso 1 1 calc R U . . .
C34 C -0.5025(5) -0.0037(4) 0.3072(4) 0.0337(12) Uani 1 1 d . . . . .
H34 H -0.574634 -0.033558 0.314664 0.040 Uiso 1 1 calc R U . . .
C35 C -0.4896(5) -0.0272(4) 0.2259(4) 0.0310(11) Uani 1 1 d . . . . .
H35 H -0.552865 -0.073995 0.177217 0.037 Uiso 1 1 calc R U . . .
C36 C -0.3852(4) 0.0164(4) 0.2136(4) 0.0282(11) Uani 1 1 d . . . . .
H36 H -0.378038 0.000035 0.156635 0.034 Uiso 1 1 calc R U . . .
C37 C 0.2518(5) 0.1492(4) 0.4484(3) 0.0345(13) Uani 1 1 d . . . . .
H37 H 0.201660 0.146298 0.393073 0.041 Uiso 1 1 calc R U . . .
C38 C 0.1900(5) 0.1114(4) 0.4985(4) 0.0324(12) Uani 1 1 d . . . . .
H38 H 0.104241 0.086397 0.472100 0.039 Uiso 1 1 calc R U . . .
C39 C 0.2304(5) 0.0602(4) 0.5559(4) 0.0388(14) Uani 1 1 d . . . . .
H39A H 0.279469 0.029688 0.530907 0.047 Uiso 1 1 calc R U . . .
H39B H 0.162373 0.009209 0.556102 0.047 Uiso 1 1 calc R U . . .
C40 C 0.2994(5) 0.1298(4) 0.6507(4) 0.0308(11) Uani 1 1 d . . . . .
H40A H 0.245685 0.131725 0.685536 0.037 Uiso 1 1 calc R U . . .
H40B H 0.355292 0.105786 0.676574 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3643(4) 0.2307(3) 0.6554(3) 0.0211(9) Uani 1 1 d . . . . .
H41 H 0.390581 0.280544 0.715120 0.025 Uiso 1 1 calc R U . . .
C42 C 0.4321(4) 0.2553(4) 0.6029(3) 0.0264(10) Uani 1 1 d . . . . .
H42 H 0.497176 0.319328 0.631858 0.032 Uiso 1 1 calc R U . . .
C43 C 0.4554(5) 0.1823(5) 0.5354(4) 0.0387(14) Uani 1 1 d . . . . .
H43A H 0.449426 0.126355 0.552500 0.046 Uiso 1 1 calc R U . . .
H43B H 0.534906 0.210945 0.533514 0.046 Uiso 1 1 calc R U . . .
C44 C 0.3687(6) 0.1495(5) 0.4441(4) 0.0479(17) Uani 1 1 d . . . . .
H44A H 0.399741 0.192580 0.414214 0.058 Uiso 1 1 calc R U . . .
H44B H 0.359679 0.084275 0.409192 0.058 Uiso 1 1 calc R U . . .
C45 C 0.1301(6) 0.4539(4) 0.4363(4) 0.0368(14) Uani 1 1 d . . . . .
H45 H 0.048134 0.407053 0.411297 0.044 Uiso 1 1 calc R U . . .
C46 C 0.2063(6) 0.4198(4) 0.4044(4) 0.0398(15) Uani 1 1 d . . . . .
H46 H 0.168394 0.352960 0.360610 0.048 Uiso 1 1 calc R U . . .
C47 C 0.3174(7) 0.4785(6) 0.3928(4) 0.069(3) Uani 1 1 d . . . . .
H47A H 0.297781 0.497495 0.342172 0.083 Uiso 1 1 calc R U . . .
H47B H 0.362762 0.438544 0.380093 0.083 Uiso 1 1 calc R U . . .
C48 C 0.3911(7) 0.5684(6) 0.4741(5) 0.072(3) Uani 1 1 d . . . . .
H48A H 0.473563 0.585533 0.477878 0.086 Uiso 1 1 calc R U . . .
H48B H 0.369806 0.622217 0.468986 0.086 Uiso 1 1 calc R U . . .
C49 C 0.3744(6) 0.5530(4) 0.5576(4) 0.0422(15) Uani 1 1 d . . . . .
H49 H 0.446886 0.561360 0.600223 0.051 Uiso 1 1 calc R U . . .
C50 C 0.2944(6) 0.5747(4) 0.5964(4) 0.0380(14) Uani 1 1 d . . . . .
H50 H 0.321240 0.595872 0.661475 0.046 Uiso 1 1 calc R U . . .
C51 C 0.2077(8) 0.6138(4) 0.5626(5) 0.064(2) Uani 1 1 d . . . . .
H51A H 0.248384 0.682145 0.573082 0.077 Uiso 1 1 calc R U . . .
H51B H 0.150945 0.609229 0.595158 0.077 Uiso 1 1 calc R U . . .
C52 C 0.1429(8) 0.5584(5) 0.4635(5) 0.064(2) Uani 1 1 d . . . . .
H52A H 0.065473 0.561153 0.449832 0.077 Uiso 1 1 calc R U . . .
H52B H 0.186015 0.589293 0.429716 0.077 Uiso 1 1 calc R U . . .
C53 C -0.0171(4) 0.2019(3) 0.6112(3) 0.0234(10) Uani 1 1 d . . . . .
H53 H -0.041236 0.152479 0.551518 0.028 Uiso 1 1 calc R U . . .
C54 C -0.0591(4) 0.2752(3) 0.6141(3) 0.0234(10) Uani 1 1 d . . . . .
H54 H -0.107167 0.268979 0.556428 0.028 Uiso 1 1 calc R U . . .
C55 C -0.0907(5) 0.3237(4) 0.6920(4) 0.0293(11) Uani 1 1 d . . . . .
H55A H -0.110464 0.280197 0.724079 0.035 Uiso 1 1 calc R U . . .
H55B H -0.159371 0.337545 0.671558 0.035 Uiso 1 1 calc R U . . .
C56 C 0.0104(5) 0.4175(4) 0.7538(4) 0.0321(12) Uani 1 1 d . . . . .
H56A H 0.005860 0.470070 0.734130 0.039 Uiso 1 1 calc R U . . .
H56B H 0.003446 0.432885 0.813386 0.039 Uiso 1 1 calc R U . . .
C57 C 0.1256(4) 0.4107(4) 0.7566(3) 0.0236(10) Uani 1 1 d . . . . .
H57 H 0.191847 0.474140 0.783292 0.028 Uiso 1 1 calc R U . . .
C58 C 0.1564(4) 0.3349(3) 0.7644(3) 0.0233(10) Uani 1 1 d . . . . .
H58 H 0.240077 0.354668 0.795558 0.028 Uiso 1 1 calc R U . . .
C59 C 0.0775(5) 0.2465(4) 0.7739(4) 0.0307(11) Uani 1 1 d . . . . .
H59A H 0.024714 0.264062 0.805041 0.037 Uiso 1 1 calc R U . . .
H59B H 0.124892 0.223274 0.809693 0.037 Uiso 1 1 calc R U . . .
C60 C 0.0050(5) 0.1649(4) 0.6843(4) 0.0290(11) Uani 1 1 d . . . . .
H60A H 0.046200 0.121740 0.670140 0.035 Uiso 1 1 calc R U . . .
H60B H -0.069883 0.127276 0.688561 0.035 Uiso 1 1 calc R U . . .
C61 C 1.4147(5) 1.0041(5) 1.0390(4) 0.0389(13) Uani 1 1 d . . . . .
H61 H 1.356547 1.007265 1.065837 0.047 Uiso 1 1 calc R U . . .
C62 C 1.4895(6) 1.0861(5) 1.0348(4) 0.0410(14) Uani 1 1 d . . . . .
H62 H 1.482149 1.145336 1.058599 0.049 Uiso 1 1 calc R U . . .
C63 C 1.5753(5) 1.0826(5) 0.9960(4) 0.0421(14) Uani 1 1 d . . . . .
H63 H 1.626569 1.139130 0.993563 0.050 Uiso 1 1 calc R U . . .
B1 B 1.1814(7) 0.8181(5) 1.1180(6) 0.0463(18) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.013(3) . ?
AU1 P1 2.2201(12) . ?
AU2 O2 2.006(3) . ?
AU2 P2 2.2143(12) . ?
RH1 O2 2.078(3) . ?
RH1 C41 2.085(4) . ?
RH1 C37 2.092(5) . ?
RH1 C38 2.095(5) . ?
RH1 O1 2.106(3) . ?
RH1 C42 2.117(5) . ?
RH1 RH3 2.7599(5) . ?
RH1 RH2 2.9324(6) . ?
RH2 O2 2.069(3) . ?
RH2 O1 2.077(3) . ?
RH2 C46 2.084(5) . ?
RH2 C50 2.085(5) . ?
RH2 C49 2.107(5) . ?
RH2 C45 2.108(5) . ?
RH2 RH3 2.9163(5) . ?
RH3 C57 2.090(5) . ?
RH3 C53 2.090(4) . ?
RH3 O1 2.090(3) . ?
RH3 O2 2.094(3) . ?
RH3 C58 2.104(4) . ?
RH3 C54 2.125(5) . ?
P1 C1 1.808(5) . ?
P1 C13 1.811(5) . ?
P1 C7 1.819(5) . ?
P2 C31 1.807(5) . ?
P2 C25 1.821(5) . ?
P2 C19 1.828(5) . ?
F1 B1 1.383(8) . ?
F2 B1 1.371(9) . ?
F3 B1 1.379(10) . ?
F4 B1 1.369(9) . ?
C1 C2 1.401(7) . ?
C1 C6 1.403(7) . ?
C2 C3 1.391(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.376(7) . ?
C7 C8 1.401(7) . ?
C8 C9 1.383(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.412(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.388(7) . ?
C13 C18 1.393(7) . ?
C14 C15 1.390(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.385(7) . ?
C19 C24 1.390(8) . ?
C20 C21 1.396(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.364(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.388(7) . ?
C25 C26 1.400(7) . ?
C26 C27 1.398(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.401(7) . ?
C31 C32 1.403(7) . ?
C32 C33 1.384(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.410(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.396(9) . ?
C37 C44 1.511(9) . ?
C37 H37 1.0000 . ?
C38 C39 1.533(8) . ?
C38 H38 1.0000 . ?
C39 C40 1.545(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.526(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.404(7) . ?
C41 H41 1.0000 . ?
C42 C43 1.523(7) . ?
C42 H42 1.0000 . ?
C43 C44 1.542(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.377(9) . ?
C45 C52 1.530(8) . ?
C45 H45 1.0000 . ?
C46 C47 1.525(9) . ?
C46 H46 1.0000 . ?
C47 C48 1.534(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.533(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.395(10) . ?
C49 H49 1.0000 . ?
C50 C51 1.518(9) . ?
C50 H50 1.0000 . ?
C51 C52 1.554(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.412(7) . ?
C53 C60 1.514(7) . ?
C53 H53 1.0000 . ?
C54 C55 1.518(7) . ?
C54 H54 1.0000 . ?
C55 C56 1.542(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.504(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.401(7) . ?
C57 H57 1.0000 . ?
C58 C59 1.523(7) . ?
C58 H58 1.0000 . ?
C59 C60 1.553(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.385(9) . ?
C61 C63 1.388(9) 2_877 ?
C61 H61 0.9500 . ?
C62 C63 1.391(9) . ?
C62 H62 0.9500 . ?
C63 C61 1.388(9) 2_877 ?
C63 H63 0.9500 . ?

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 176.97(9) . . ?
O2 AU2 P2 176.01(9) . . ?
O2 RH1 C41 151.83(16) . . ?
O2 RH1 C37 97.57(17) . . ?
C41 RH1 C37 99.6(2) . . ?
O2 RH1 C38 96.10(18) . . ?
C41 RH1 C38 83.7(2) . . ?
C37 RH1 C38 39.0(2) . . ?
O2 RH1 O1 74.34(12) . . ?
C41 RH1 O1 94.94(15) . . ?
C37 RH1 O1 160.84(19) . . ?
C38 RH1 O1 156.88(19) . . ?
O2 RH1 C42 167.36(17) . . ?
C41 RH1 C42 39.03(19) . . ?
C37 RH1 C42 82.4(2) . . ?
C38 RH1 C42 91.7(2) . . ?
O1 RH1 C42 101.72(17) . . ?
O2 RH1 RH3 48.82(9) . . ?
C41 RH1 RH3 104.58(13) . . ?
C37 RH1 RH3 136.90(17) . . ?
C38 RH1 RH3 109.28(17) . . ?
O1 RH1 RH3 48.63(8) . . ?
C42 RH1 RH3 136.77(14) . . ?
O2 RH1 RH2 44.88(8) . . ?
C41 RH1 RH2 138.19(13) . . ?
C37 RH1 RH2 117.31(16) . . ?
C38 RH1 RH2 137.52(15) . . ?
O1 RH1 RH2 45.09(8) . . ?
C42 RH1 RH2 124.15(15) . . ?
RH3 RH1 RH2 61.550(12) . . ?
O2 RH2 O1 75.12(12) . . ?
O2 RH2 C46 97.12(18) . . ?
O1 RH2 C46 156.5(2) . . ?
O2 RH2 C50 154.2(2) . . ?
O1 RH2 C50 96.38(17) . . ?
C46 RH2 C50 99.3(2) . . ?
O2 RH2 C49 164.9(2) . . ?
O1 RH2 C49 99.03(19) . . ?
C46 RH2 C49 82.7(2) . . ?
C50 RH2 C49 38.9(3) . . ?
O2 RH2 C45 98.09(18) . . ?
O1 RH2 C45 162.9(2) . . ?
C46 RH2 C45 38.4(3) . . ?
C50 RH2 C45 83.0(2) . . ?
C49 RH2 C45 91.2(2) . . ?
O2 RH2 RH3 45.87(9) . . ?
O1 RH2 RH3 45.77(8) . . ?
C46 RH2 RH3 139.47(16) . . ?
C50 RH2 RH3 111.16(18) . . ?
C49 RH2 RH3 137.55(16) . . ?
C45 RH2 RH3 118.58(18) . . ?
O2 RH2 RH1 45.12(8) . . ?
O1 RH2 RH1 45.88(9) . . ?
C46 RH2 RH1 113.37(19) . . ?
C50 RH2 RH1 139.83(15) . . ?
C49 RH2 RH1 121.1(2) . . ?
C45 RH2 RH1 137.22(15) . . ?
RH3 RH2 RH1 56.312(12) . . ?
C57 RH3 C53 99.7(2) . . ?
C57 RH3 O1 98.42(16) . . ?
C53 RH3 O1 150.54(16) . . ?
C57 RH3 O2 160.51(16) . . ?
C53 RH3 O2 94.71(17) . . ?
O1 RH3 O2 74.33(12) . . ?
C57 RH3 C58 39.04(19) . . ?
C53 RH3 C58 83.58(19) . . ?
O1 RH3 C58 96.28(16) . . ?
O2 RH3 C58 157.55(16) . . ?
C57 RH3 C54 82.2(2) . . ?
C53 RH3 C54 39.12(19) . . ?
O1 RH3 C54 168.31(15) . . ?
O2 RH3 C54 101.27(16) . . ?
C58 RH3 C54 91.51(19) . . ?
C57 RH3 RH1 138.38(14) . . ?
C53 RH3 RH1 103.20(14) . . ?
O1 RH3 RH1 49.11(9) . . ?
O2 RH3 RH1 48.33(8) . . ?
C58 RH3 RH1 110.16(14) . . ?
C54 RH3 RH1 135.32(14) . . ?
C57 RH3 RH2 117.21(13) . . ?
C53 RH3 RH2 138.15(14) . . ?
O1 RH3 RH2 45.41(8) . . ?
O2 RH3 RH2 45.18(8) . . ?
C58 RH3 RH2 137.72(14) . . ?
C54 RH3 RH2 124.07(13) . . ?
RH1 RH3 RH2 62.137(13) . . ?
C1 P1 C13 106.3(2) . . ?
C1 P1 C7 108.7(2) . . ?
C13 P1 C7 103.4(2) . . ?
C1 P1 AU1 113.23(17) . . ?
C13 P1 AU1 113.08(16) . . ?
C7 P1 AU1 111.49(16) . . ?
C31 P2 C25 108.9(2) . . ?
C31 P2 C19 106.9(2) . . ?
C25 P2 C19 103.7(2) . . ?
C31 P2 AU2 113.51(17) . . ?
C25 P2 AU2 111.40(16) . . ?
C19 P2 AU2 111.77(17) . . ?
AU1 O1 RH2 123.12(14) . . ?
AU1 O1 RH3 132.93(16) . . ?
RH2 O1 RH3 88.82(12) . . ?
AU1 O1 RH1 126.67(15) . . ?
RH2 O1 RH1 89.02(12) . . ?
RH3 O1 RH1 82.26(11) . . ?
AU2 O2 RH2 121.28(15) . . ?
AU2 O2 RH1 132.94(16) . . ?
RH2 O2 RH1 90.00(12) . . ?
AU2 O2 RH3 127.33(15) . . ?
RH2 O2 RH3 88.94(12) . . ?
RH1 O2 RH3 82.85(11) . . ?
C2 C1 C6 118.6(5) . . ?
C2 C1 P1 122.0(4) . . ?
C6 C1 P1 119.2(4) . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.5(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 120.9(5) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C12 C7 C8 119.1(4) . . ?
C12 C7 P1 124.0(4) . . ?
C8 C7 P1 116.8(4) . . ?
C9 C8 C7 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 119.9(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.3(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.9(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 119.8(5) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C18 119.5(5) . . ?
C14 C13 P1 119.1(4) . . ?
C18 C13 P1 121.4(4) . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.9(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.8(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C20 C19 C24 119.3(5) . . ?
C20 C19 P2 122.8(4) . . ?
C24 C19 P2 117.9(4) . . ?
C19 C20 C21 119.3(5) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 121.1(5) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 119.7(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 119.9(6) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.4(6) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C30 C25 C26 119.6(5) . . ?
C30 C25 P2 121.4(4) . . ?
C26 C25 P2 118.8(4) . . ?
C27 C26 C25 119.4(5) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.0(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 120.2(5) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C36 C31 C32 118.4(5) . . ?
C36 C31 P2 121.8(4) . . ?
C32 C31 P2 119.8(4) . . ?
C33 C32 C31 121.0(5) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.4(5) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.9(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 120.3(5) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C38 C37 C44 126.3(5) . . ?
C38 C37 RH1 70.6(3) . . ?
C44 C37 RH1 111.1(4) . . ?
C38 C37 H37 113.6 . . ?
C44 C37 H37 113.6 . . ?
RH1 C37 H37 113.6 . . ?
C37 C38 C39 124.1(5) . . ?
C37 C38 RH1 70.4(3) . . ?
C39 C38 RH1 112.6(4) . . ?
C37 C38 H38 114.0 . . ?
C39 C38 H38 114.0 . . ?
RH1 C38 H38 114.0 . . ?
C38 C39 C40 111.8(4) . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 112.1(4) . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C40 126.2(5) . . ?
C42 C41 RH1 71.7(3) . . ?
C40 C41 RH1 109.8(3) . . ?
C42 C41 H41 113.7 . . ?
C40 C41 H41 113.7 . . ?
RH1 C41 H41 113.7 . . ?
C41 C42 C43 123.1(5) . . ?
C41 C42 RH1 69.3(3) . . ?
C43 C42 RH1 113.3(4) . . ?
C41 C42 H42 114.4 . . ?
C43 C42 H42 114.4 . . ?
RH1 C42 H42 114.4 . . ?
C42 C43 C44 111.0(4) . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C37 C44 C43 112.3(5) . . ?
C37 C44 H44A 109.1 . . ?
C43 C44 H44A 109.1 . . ?
C37 C44 H44B 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
C46 C45 C52 124.5(6) . . ?
C46 C45 RH2 69.9(3) . . ?
C52 C45 RH2 113.0(4) . . ?
C46 C45 H45 113.9 . . ?
C52 C45 H45 113.9 . . ?
RH2 C45 H45 113.9 . . ?
C45 C46 C47 126.5(7) . . ?
C45 C46 RH2 71.8(3) . . ?
C47 C46 RH2 110.8(4) . . ?
C45 C46 H46 113.4 . . ?
C47 C46 H46 113.4 . . ?
RH2 C46 H46 113.4 . . ?
C46 C47 C48 112.1(6) . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C49 C48 C47 111.5(5) . . ?
C49 C48 H48A 109.3 . . ?
C47 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
C50 C49 C48 124.8(7) . . ?
C50 C49 RH2 69.7(3) . . ?
C48 C49 RH2 113.1(4) . . ?
C50 C49 H49 113.8 . . ?
C48 C49 H49 113.8 . . ?
RH2 C49 H49 113.8 . . ?
C49 C50 C51 126.5(6) . . ?
C49 C50 RH2 71.4(3) . . ?
C51 C50 RH2 110.8(4) . . ?
C49 C50 H50 113.4 . . ?
C51 C50 H50 113.4 . . ?
RH2 C50 H50 113.4 . . ?
C50 C51 C52 111.7(6) . . ?
C50 C51 H51A 109.3 . . ?
C52 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
C45 C52 C51 111.4(5) . . ?
C45 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C45 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C60 125.1(5) . . ?
C54 C53 RH3 71.8(3) . . ?
C60 C53 RH3 110.4(3) . . ?
C54 C53 H53 114.0 . . ?
C60 C53 H53 114.0 . . ?
RH3 C53 H53 114.0 . . ?
C53 C54 C55 122.3(4) . . ?
C53 C54 RH3 69.1(3) . . ?
C55 C54 RH3 112.9(3) . . ?
C53 C54 H54 114.8 . . ?
C55 C54 H54 114.8 . . ?
RH3 C54 H54 114.8 . . ?
C54 C55 C56 110.8(4) . . ?
C54 C55 H55A 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
C57 C56 C55 112.0(4) . . ?
C57 C56 H56A 109.2 . . ?
C55 C56 H56A 109.2 . . ?
C57 C56 H56B 109.2 . . ?
C55 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C58 C57 C56 126.2(5) . . ?
C58 C57 RH3 71.0(3) . . ?
C56 C57 RH3 111.0(3) . . ?
C58 C57 H57 113.6 . . ?
C56 C57 H57 113.6 . . ?
RH3 C57 H57 113.6 . . ?
C57 C58 C59 124.6(5) . . ?
C57 C58 RH3 69.9(3) . . ?
C59 C58 RH3 112.6(3) . . ?
C57 C58 H58 113.9 . . ?
C59 C58 H58 113.9 . . ?
RH3 C58 H58 113.9 . . ?
C58 C59 C60 112.3(4) . . ?
C58 C59 H59A 109.2 . . ?
C60 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
C60 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
C53 C60 C59 112.6(4) . . ?
C53 C60 H60A 109.1 . . ?
C59 C60 H60A 109.1 . . ?
C53 C60 H60B 109.1 . . ?
C59 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
C62 C61 C63 119.9(6) . 2_877 ?
C62 C61 H61 120.1 . . ?
C63 C61 H61 120.1 2_877 . ?
C61 C62 C63 120.6(6) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C61 C63 C62 119.5(6) 2_877 . ?
C61 C63 H63 120.3 2_877 . ?
C62 C63 H63 120.3 . . ?
F4 B1 F2 109.8(8) . . ?
F4 B1 F3 106.7(7) . . ?
F2 B1 F3 109.3(6) . . ?
F4 B1 F1 108.5(6) . . ?
F2 B1 F1 110.3(6) . . ?
F3 B1 F1 112.1(7) . . ?

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
C13 P1 C1 C2 -33.6(5) . . . . ?
C7 P1 C1 C2 77.1(5) . . . . ?
AU1 P1 C1 C2 -158.4(4) . . . . ?
C13 P1 C1 C6 140.9(4) . . . . ?
C7 P1 C1 C6 -108.4(4) . . . . ?
AU1 P1 C1 C6 16.2(4) . . . . ?
C6 C1 C2 C3 -0.9(8) . . . . ?
P1 C1 C2 C3 173.7(5) . . . . ?
C1 C2 C3 C4 -0.8(9) . . . . ?
C2 C3 C4 C5 1.9(9) . . . . ?
C3 C4 C5 C6 -1.1(9) . . . . ?
C4 C5 C6 C1 -0.6(8) . . . . ?
C2 C1 C6 C5 1.7(7) . . . . ?
P1 C1 C6 C5 -173.1(4) . . . . ?
C1 P1 C7 C12 -9.3(5) . . . . ?
C13 P1 C7 C12 103.4(5) . . . . ?
AU1 P1 C7 C12 -134.8(4) . . . . ?
C1 P1 C7 C8 172.9(4) . . . . ?
C13 P1 C7 C8 -74.4(4) . . . . ?
AU1 P1 C7 C8 47.3(4) . . . . ?
C12 C7 C8 C9 -3.1(8) . . . . ?
P1 C7 C8 C9 174.8(4) . . . . ?
C7 C8 C9 C10 2.3(8) . . . . ?
C8 C9 C10 C11 -0.6(9) . . . . ?
C9 C10 C11 C12 -0.2(8) . . . . ?
C8 C7 C12 C11 2.2(8) . . . . ?
P1 C7 C12 C11 -175.5(4) . . . . ?
C10 C11 C12 C7 -0.6(8) . . . . ?
C1 P1 C13 C14 -100.0(4) . . . . ?
C7 P1 C13 C14 145.5(4) . . . . ?
AU1 P1 C13 C14 24.8(4) . . . . ?
C1 P1 C13 C18 80.4(4) . . . . ?
C7 P1 C13 C18 -34.0(5) . . . . ?
AU1 P1 C13 C18 -154.7(4) . . . . ?
C18 C13 C14 C15 0.5(8) . . . . ?
P1 C13 C14 C15 -179.0(4) . . . . ?
C13 C14 C15 C16 -1.2(9) . . . . ?
C14 C15 C16 C17 0.5(9) . . . . ?
C15 C16 C17 C18 0.9(9) . . . . ?
C16 C17 C18 C13 -1.5(8) . . . . ?
C14 C13 C18 C17 0.8(8) . . . . ?
P1 C13 C18 C17 -179.7(4) . . . . ?
C31 P2 C19 C20 8.9(5) . . . . ?
C25 P2 C19 C20 124.0(5) . . . . ?
AU2 P2 C19 C20 -115.9(4) . . . . ?
C31 P2 C19 C24 -170.7(5) . . . . ?
C25 P2 C19 C24 -55.7(5) . . . . ?
AU2 P2 C19 C24 64.5(5) . . . . ?
C24 C19 C20 C21 2.8(8) . . . . ?
P2 C19 C20 C21 -176.8(4) . . . . ?
C19 C20 C21 C22 1.8(9) . . . . ?
C20 C21 C22 C23 -4.1(9) . . . . ?
C21 C22 C23 C24 1.6(10) . . . . ?
C22 C23 C24 C19 3.0(11) . . . . ?
C20 C19 C24 C23 -5.2(9) . . . . ?
P2 C19 C24 C23 174.4(5) . . . . ?
C31 P2 C25 C30 88.1(4) . . . . ?
C19 P2 C25 C30 -25.6(5) . . . . ?
AU2 P2 C25 C30 -146.0(4) . . . . ?
C31 P2 C25 C26 -96.2(4) . . . . ?
C19 P2 C25 C26 150.2(4) . . . . ?
AU2 P2 C25 C26 29.8(4) . . . . ?
C30 C25 C26 C27 0.1(7) . . . . ?
P2 C25 C26 C27 -175.8(4) . . . . ?
C25 C26 C27 C28 0.6(7) . . . . ?
C26 C27 C28 C29 -0.7(8) . . . . ?
C27 C28 C29 C30 0.2(8) . . . . ?
C26 C25 C30 C29 -0.6(7) . . . . ?
P2 C25 C30 C29 175.2(4) . . . . ?
C28 C29 C30 C25 0.4(8) . . . . ?
C25 P2 C31 C36 -39.4(5) . . . . ?
C19 P2 C31 C36 72.2(4) . . . . ?
AU2 P2 C31 C36 -164.1(4) . . . . ?
C25 P2 C31 C32 140.8(4) . . . . ?
C19 P2 C31 C32 -107.7(4) . . . . ?
AU2 P2 C31 C32 16.1(4) . . . . ?
C36 C31 C32 C33 -0.2(7) . . . . ?
P2 C31 C32 C33 179.7(4) . . . . ?
C31 C32 C33 C34 0.6(8) . . . . ?
C32 C33 C34 C35 -0.2(8) . . . . ?
C33 C34 C35 C36 -0.7(8) . . . . ?
C34 C35 C36 C31 1.1(8) . . . . ?
C32 C31 C36 C35 -0.7(7) . . . . ?
P2 C31 C36 C35 179.5(4) . . . . ?
C44 C37 C38 C39 -2.2(9) . . . . ?
RH1 C37 C38 C39 -104.6(5) . . . . ?
C44 C37 C38 RH1 102.4(6) . . . . ?
C37 C38 C39 C40 92.5(7) . . . . ?
RH1 C38 C39 C40 11.5(7) . . . . ?
C38 C39 C40 C41 -30.3(7) . . . . ?
C39 C40 C41 C42 -46.7(7) . . . . ?
C39 C40 C41 RH1 34.7(5) . . . . ?
C40 C41 C42 C43 -3.5(8) . . . . ?
RH1 C41 C42 C43 -105.0(5) . . . . ?
C40 C41 C42 RH1 101.5(5) . . . . ?
C41 C42 C43 C44 94.8(7) . . . . ?
RH1 C42 C43 C44 15.1(7) . . . . ?
C38 C37 C44 C43 -46.7(9) . . . . ?
RH1 C37 C44 C43 34.3(7) . . . . ?
C42 C43 C44 C37 -32.1(8) . . . . ?
C52 C45 C46 C47 1.8(9) . . . . ?
RH2 C45 C46 C47 -102.8(6) . . . . ?
C52 C45 C46 RH2 104.6(5) . . . . ?
C45 C46 C47 C48 47.7(10) . . . . ?
RH2 C46 C47 C48 -34.6(9) . . . . ?
C46 C47 C48 C49 30.1(11) . . . . ?
C47 C48 C49 C50 -92.6(10) . . . . ?
C47 C48 C49 RH2 -11.9(10) . . . . ?
C48 C49 C50 C51 2.1(10) . . . . ?
RH2 C49 C50 C51 -102.5(6) . . . . ?
C48 C49 C50 RH2 104.7(6) . . . . ?
C49 C50 C51 C52 46.6(10) . . . . ?
RH2 C50 C51 C52 -35.1(9) . . . . ?
C46 C45 C52 C51 -93.1(9) . . . . ?
RH2 C45 C52 C51 -12.4(9) . . . . ?
C50 C51 C52 C45 30.9(11) . . . . ?
C60 C53 C54 C55 -2.0(7) . . . . ?
RH3 C53 C54 C55 -104.6(4) . . . . ?
C60 C53 C54 RH3 102.6(5) . . . . ?
C53 C54 C55 C56 96.2(6) . . . . ?
RH3 C54 C55 C56 17.2(5) . . . . ?
C54 C55 C56 C57 -34.5(6) . . . . ?
C55 C56 C57 C58 -45.6(7) . . . . ?
C55 C56 C57 RH3 35.8(5) . . . . ?
C56 C57 C58 C59 -1.6(8) . . . . ?
RH3 C57 C58 C59 -104.2(5) . . . . ?
C56 C57 C58 RH3 102.6(5) . . . . ?
C57 C58 C59 C60 90.3(6) . . . . ?
RH3 C58 C59 C60 9.8(6) . . . . ?
C54 C53 C60 C59 -49.3(7) . . . . ?
RH3 C53 C60 C59 32.3(5) . . . . ?
C58 C59 C60 C53 -27.6(6) . . . . ?
C63 C61 C62 C63 -0.3(10) 2_877 . . . ?
C61 C62 C63 C61 0.3(10) . . . 2_877 ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


