#------------------------------------------------------------------------------
#$Date: 2024-10-08 21:26:17 +0300 (Tue, 08 Oct 2024) $
#$Revision: 295359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/23/7712380.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_7712380
loop_
_publ_author_name
'González Alférez, Macarena'
'Moreno, Juan J.'
'Maya, Celia'
'Campos, Jesús'
_publ_section_title
;
 Polarized Au(I)/Rh(I) Bimetallic Pairs Cooperatively Trigger Ligand
 non-Innocence and Bond Activation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00410D
_journal_year                    2023
_chemical_formula_moiety
'C47 H64 Au P3 Rh, C2 F6 N O4 S2, C6 H6'
_chemical_formula_sum            'C55 H70 Au F6 N O4 P3 Rh S2'
_chemical_formula_weight         1380.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-11-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-02-21 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                85.692(4)
_cell_angle_beta                 88.744(4)
_cell_angle_gamma                86.622(4)
_cell_formula_units_Z            4
_cell_length_a                   14.1319(13)
_cell_length_b                   17.4134(15)
_cell_length_c                   23.475(2)
_cell_measurement_reflns_used    115
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      3.03
_cell_volume                     5749.6(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1328
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28874
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         1.808
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.055
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2008/4 (Bruker,2010) was used for absorption correction.

Final HKLF 4 output contains 316790 reflections, Rint = 0.1526
 (71194 with I > 3sig(I), Rint = 0.0982)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       prysm
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.781
_refine_diff_density_min         -2.192
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1337
_refine_ls_number_reflns         28874
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+89.7588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18490
_reflns_number_total             28874
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00410d3.cif
_cod_data_source_block           7aCyp
_cod_depositor_comments
;

2024-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C110 H140 Au2 F12 N2 O8 P6 Rh2 S4'
_cod_original_formula_weight         2760.04
_cod_original_formula_moiety
'2(C47 H64 Au P3 Rh), 2(C2 F6 N O4 S2), 2(C6 H6)'
_cod_original_formula_units_Z            2
_cod_database_code               7712380
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6865(13)
 0.3090(12) 0.0045(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 S2, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Ternary CH refined with riding coordinates:
 C37(H37), C42(H42), C88(H88), C93(H93)
4.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,
 H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C18(H18A,H18B),
 C89(H89A,H89B), C90(H90A,H90B), C92(H92A,H92B), C94(H94A,H94B), C95(H95A,H95B),
  C96(H96A,H96B), C97(H97A,H97B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C1(H1), C6(H6), C7(H7), C8(H8), C9(H9), C17(H17), C19(H19),
 C23(H23), C24(H24), C25(H25), C31(H31), C32(H32), C33(H33), C91(H91), C50(H50),
  C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C68(H68),
 C69(H69), C70(H70), C74(H74), C75(H75), C76(H76), C82(H82), C83(H83), C84(H84),
  C100(H100), C101(H101), C102(H102), C103(H103), C104(H104), C105(H105),
 C106(H106), C107(H107), C108(H108), C109(H109), C110(H110), C111(H111)
4.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C65(H65A,H65B,H65C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C86(H86A,
 H86B,H86C), C87(H87A,H87B,H87C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.83559(4) 0.79035(3) 0.43730(2) 0.03665(14) Uani 1 1 d . . . . .
Rh1 Rh 0.86159(8) 0.68533(6) 0.52090(4) 0.0350(3) Uani 1 1 d . . . . .
P1 P 0.8782(3) 0.7792(2) 0.57994(15) 0.0396(9) Uani 1 1 d . . . . .
P2 P 0.7041(3) 0.6760(2) 0.53687(16) 0.0416(9) Uani 1 1 d . . . . .
P3 P 0.8381(3) 0.8949(2) 0.37129(14) 0.0343(8) Uani 1 1 d . . . . .
C2 C 0.9546(12) 0.6263(10) 0.4569(7) 0.055(5) Uani 1 1 d . . . . .
H2 H 0.958118 0.642252 0.417321 0.066 Uiso 1 1 calc R U . . .
C3 C 0.8938(11) 0.5751(10) 0.4812(6) 0.048(4) Uani 1 1 d . . . . .
H3 H 0.842012 0.555299 0.462966 0.057 Uiso 1 1 calc R U . . .
C4 C 0.9221(10) 0.5562(9) 0.5396(6) 0.043(4) Uani 1 1 d . . . . .
C5 C 0.9968(10) 0.6052(7) 0.5508(6) 0.035(3) Uani 1 1 d . . . . .
C1 C 1.0123(10) 0.6526(10) 0.4999(7) 0.047(4) Uani 1 1 d . . . . .
H1 H 1.053315 0.694040 0.495313 0.057 Uiso 1 1 calc R U . . .
C6 C 0.8896(12) 0.5042(9) 0.5834(7) 0.052(4) Uani 1 1 d . . . . .
H6 H 0.839786 0.471736 0.577029 0.063 Uiso 1 1 calc R U . . .
C7 C 0.9318(13) 0.5017(10) 0.6356(7) 0.060(5) Uani 1 1 d . . . . .
H7 H 0.909682 0.467185 0.665539 0.072 Uiso 1 1 calc R U . . .
C8 C 1.0052(12) 0.5473(11) 0.6464(8) 0.060(5) Uani 1 1 d . . . . .
H8 H 1.033277 0.542659 0.683036 0.073 Uiso 1 1 calc R U . . .
C9 C 1.0384(11) 0.6001(9) 0.6043(7) 0.048(4) Uani 1 1 d . . . . .
H9 H 1.088398 0.631861 0.611817 0.058 Uiso 1 1 calc R U . . .
C10 C 0.8729(13) 0.7416(9) 0.6553(6) 0.054(4) Uani 1 1 d . . . . .
H10A H 0.815445 0.713094 0.662277 0.081 Uiso 1 1 calc R U . . .
H10B H 0.871476 0.784656 0.679979 0.081 Uiso 1 1 calc R U . . .
H10C H 0.928805 0.707022 0.663879 0.081 Uiso 1 1 calc R U . . .
C11 C 0.9937(12) 0.8172(10) 0.5771(7) 0.057(4) Uani 1 1 d . . . . .
H11A H 1.041616 0.775344 0.586404 0.085 Uiso 1 1 calc R U . . .
H11B H 0.996255 0.856387 0.604770 0.085 Uiso 1 1 calc R U . . .
H11C H 1.006339 0.840468 0.538590 0.085 Uiso 1 1 calc R U . . .
C12 C 0.6665(12) 0.6596(12) 0.6112(6) 0.066(5) Uani 1 1 d . . . . .
H12A H 0.702677 0.614651 0.628853 0.098 Uiso 1 1 calc R U . . .
H12B H 0.598770 0.650328 0.613077 0.098 Uiso 1 1 calc R U . . .
H12C H 0.677869 0.705169 0.631640 0.098 Uiso 1 1 calc R U . . .
C13 C 0.6530(14) 0.5969(13) 0.5063(9) 0.088(7) Uani 1 1 d . . . . .
H13A H 0.654762 0.605176 0.464568 0.132 Uiso 1 1 calc R U . . .
H13B H 0.587113 0.593485 0.519726 0.132 Uiso 1 1 calc R U . . .
H13C H 0.689239 0.548750 0.517995 0.132 Uiso 1 1 calc R U . . .
C14 C 0.6229(12) 0.7534(11) 0.5139(9) 0.072(6) Uani 1 1 d . . . . .
H14A H 0.649248 0.802529 0.521099 0.109 Uiso 1 1 calc R U . . .
H14B H 0.562727 0.748421 0.534974 0.109 Uiso 1 1 calc R U . . .
H14C H 0.612074 0.751997 0.472892 0.109 Uiso 1 1 calc R U . . .
C15 C 0.8217(10) 0.8901(8) 0.2920(6) 0.037(3) Uani 1 1 d . . . . .
C16 C 0.8041(10) 0.8204(7) 0.2711(5) 0.034(3) Uani 1 1 d . . . . .
C17 C 0.8117(12) 0.8121(9) 0.2112(6) 0.049(4) Uani 1 1 d . . . . .
H17 H 0.800676 0.764088 0.196499 0.058 Uiso 1 1 calc R U . . .
C19 C 0.8449(11) 0.9432(8) 0.1943(5) 0.044(4) Uani 1 1 d . . . . .
H19 H 0.855802 0.985573 0.167494 0.053 Uiso 1 1 calc R U . . .
C20 C 0.8399(10) 0.9549(8) 0.2530(5) 0.037(3) Uani 1 1 d . . . . .
C21 C 0.7683(11) 0.7494(8) 0.3042(6) 0.042(3) Uani 1 1 d . . . . .
C22 C 0.8300(13) 0.6847(9) 0.3143(6) 0.048(4) Uani 1 1 d . . . . .
C23 C 0.7948(15) 0.6163(10) 0.3398(7) 0.059(5) Uani 1 1 d . . . . .
H23 H 0.835677 0.571839 0.348186 0.071 Uiso 1 1 calc R U . . .
C24 C 0.6996(17) 0.6158(10) 0.3523(7) 0.070(6) Uani 1 1 d . . . . .
H24 H 0.674811 0.569459 0.368644 0.084 Uiso 1 1 calc R U . . .
C25 C 0.6386(14) 0.6793(10) 0.3423(7) 0.057(4) Uani 1 1 d . . . . .
H25 H 0.573505 0.676678 0.352780 0.069 Uiso 1 1 calc R U . . .
C26 C 0.6724(11) 0.7489(9) 0.3165(6) 0.045(4) Uani 1 1 d . . . . .
C27 C 0.9343(12) 0.6834(9) 0.2978(7) 0.057(5) Uani 1 1 d . . . . .
H27A H 0.941408 0.702147 0.257636 0.086 Uiso 1 1 calc R U . . .
H27B H 0.962025 0.630487 0.303301 0.086 Uiso 1 1 calc R U . . .
H27C H 0.966959 0.716703 0.321878 0.086 Uiso 1 1 calc R U . . .
C28 C 0.6042(12) 0.8155(10) 0.3005(8) 0.062(5) Uani 1 1 d . . . . .
H28A H 0.598868 0.821840 0.258886 0.093 Uiso 1 1 calc R U . . .
H28B H 0.627194 0.862592 0.314457 0.093 Uiso 1 1 calc R U . . .
H28C H 0.541946 0.805772 0.317853 0.093 Uiso 1 1 calc R U . . .
C29 C 0.8443(13) 1.0369(9) 0.2660(5) 0.046(4) Uani 1 1 d . . . . .
C30 C 0.7581(15) 1.0817(9) 0.2746(6) 0.055(5) Uani 1 1 d . . . . .
C31 C 0.761(2) 1.1596(11) 0.2855(7) 0.083(8) Uani 1 1 d . . . . .
H31 H 0.704202 1.189431 0.291939 0.100 Uiso 1 1 calc R U . . .
C32 C 0.847(3) 1.1929(15) 0.2870(9) 0.109(11) Uani 1 1 d . . . . .
H32 H 0.849882 1.244830 0.296544 0.131 Uiso 1 1 calc R U . . .
C33 C 0.928(2) 1.1515(14) 0.2747(8) 0.090(9) Uani 1 1 d . . . . .
H33 H 0.986339 1.176636 0.273363 0.108 Uiso 1 1 calc R U . . .
C34 C 0.9307(16) 1.0724(11) 0.2638(7) 0.066(6) Uani 1 1 d . . . . .
C35 C 0.6613(12) 1.0497(11) 0.2654(7) 0.060(5) Uani 1 1 d . . . . .
H35A H 0.649242 1.050858 0.224410 0.089 Uiso 1 1 calc R U . . .
H35B H 0.611667 1.081275 0.283942 0.089 Uiso 1 1 calc R U . . .
H35C H 0.660998 0.996360 0.282111 0.089 Uiso 1 1 calc R U . . .
C36 C 1.0219(15) 1.0341(15) 0.2457(8) 0.093(8) Uani 1 1 d . . . . .
H36A H 1.019039 0.978042 0.252524 0.139 Uiso 1 1 calc R U . . .
H36B H 1.073610 1.051615 0.267745 0.139 Uiso 1 1 calc R U . . .
H36C H 1.033421 1.047310 0.204928 0.139 Uiso 1 1 calc R U . . .
C37 C 0.9593(10) 0.9280(8) 0.3715(5) 0.036(3) Uani 1 1 d . . . . .
H37 H 0.961563 0.977914 0.347676 0.043 Uiso 1 1 calc R U . . .
C38 C 1.0302(10) 0.8685(10) 0.3466(7) 0.048(4) Uani 1 1 d . . . . .
H38A H 1.016513 0.815374 0.361231 0.058 Uiso 1 1 calc R U . . .
H38B H 1.028322 0.872157 0.304373 0.058 Uiso 1 1 calc R U . . .
C39 C 1.1254(13) 0.8903(14) 0.3671(8) 0.076(6) Uani 1 1 d . . . . .
H39A H 1.148874 0.934651 0.343181 0.092 Uiso 1 1 calc R U . . .
H39B H 1.172998 0.846291 0.366201 0.092 Uiso 1 1 calc R U . . .
C40 C 1.1053(13) 0.9114(14) 0.4280(9) 0.081(6) Uani 1 1 d . . . . .
H40A H 1.118530 0.866081 0.455311 0.097 Uiso 1 1 calc R U . . .
H40B H 1.145347 0.953228 0.437467 0.097 Uiso 1 1 calc R U . . .
C41 C 1.0015(10) 0.9377(10) 0.4308(6) 0.048(4) Uani 1 1 d . . . . .
H41A H 0.994435 0.992440 0.439792 0.058 Uiso 1 1 calc R U . . .
H41B H 0.968175 0.906225 0.460881 0.058 Uiso 1 1 calc R U . . .
C42 C 0.7558(10) 0.9726(8) 0.3942(5) 0.036(3) Uani 1 1 d . . . . .
H42 H 0.743319 1.008859 0.359748 0.044 Uiso 1 1 calc R U . . .
C43 C 0.7890(16) 1.0199(14) 0.4397(10) 0.096(8) Uani 1 1 d . . . . .
H43A H 0.830781 1.059854 0.423225 0.116 Uiso 1 1 calc R U . . .
H43B H 0.823994 0.986957 0.469330 0.116 Uiso 1 1 calc R U . . .
C44 C 0.698(2) 1.057(2) 0.4646(13) 0.144(15) Uani 1 1 d . . . . .
H44A H 0.707983 1.072652 0.503493 0.173 Uiso 1 1 calc R U . . .
H44B H 0.673795 1.101706 0.439869 0.173 Uiso 1 1 calc R U . . .
C45 C 0.634(2) 0.991(2) 0.4654(8) 0.133(14) Uani 1 1 d . . . . .
H45A H 0.566823 1.011694 0.462629 0.159 Uiso 1 1 calc R U . . .
H45B H 0.640520 0.958614 0.501609 0.159 Uiso 1 1 calc R U . . .
C46 C 0.6595(14) 0.9440(11) 0.4153(10) 0.082(7) Uani 1 1 d . . . . .
H46A H 0.611597 0.953206 0.384983 0.099 Uiso 1 1 calc R U . . .
H46B H 0.664761 0.888276 0.427385 0.099 Uiso 1 1 calc R U . . .
C65 C 0.8020(14) 0.8641(10) 0.5814(8) 0.068(5) Uani 1 1 d . . . . .
H65A H 0.799558 0.890669 0.543072 0.103 Uiso 1 1 calc R U . . .
H65B H 0.826260 0.898299 0.608225 0.103 Uiso 1 1 calc R U . . .
H65C H 0.738101 0.850073 0.593579 0.103 Uiso 1 1 calc R U . . .
C91 C 0.8347(12) 0.8731(9) 0.1753(5) 0.048(4) Uani 1 1 d . . . . .
H91 H 0.843802 0.866199 0.135737 0.058 Uiso 1 1 calc R U . . .
Au2 Au 0.66856(4) 0.26181(3) 0.94324(2) 0.03724(14) Uani 1 1 d . . . . .
Rh2 Rh 0.64184(9) 0.16253(7) 1.02875(4) 0.0377(3) Uani 1 1 d . . . . .
P4 P 0.5967(3) 0.2603(2) 1.08194(17) 0.0514(11) Uani 1 1 d . . . . .
P5 P 0.7957(3) 0.1576(2) 1.05376(15) 0.0430(9) Uani 1 1 d . . . . .
P6 P 0.6617(3) 0.3584(2) 0.87159(14) 0.0342(8) Uani 1 1 d . . . . .
C18 C 0.3875(15) 0.3297(17) 0.8337(11) 0.112(9) Uani 1 1 d . . . . .
H18A H 0.363649 0.354035 0.796899 0.134 Uiso 1 1 calc R U . . .
H18B H 0.353050 0.282486 0.843454 0.134 Uiso 1 1 calc R U . . .
C50 C 0.5047(12) 0.1244(11) 0.9980(8) 0.062(5) Uani 1 1 d . . . . .
H50 H 0.455575 0.162971 0.989622 0.075 Uiso 1 1 calc R U . . .
C51 C 0.5175(11) 0.0790(10) 1.0532(7) 0.050(4) Uani 1 1 d . . . . .
C52 C 0.6011(11) 0.0318(8) 1.0463(6) 0.042(3) Uani 1 1 d . . . . .
C53 C 0.6388(11) 0.0504(9) 0.9897(6) 0.045(4) Uani 1 1 d . . . . .
H53 H 0.697507 0.030767 0.974567 0.054 Uiso 1 1 calc R U . . .
C54 C 0.5745(11) 0.1021(9) 0.9611(7) 0.049(4) Uani 1 1 d . . . . .
H54 H 0.578709 0.119209 0.921759 0.058 Uiso 1 1 calc R U . . .
C55 C 0.4648(12) 0.0737(12) 1.1065(8) 0.064(5) Uani 1 1 d . . . . .
H55 H 0.409626 0.105823 1.113040 0.076 Uiso 1 1 calc R U . . .
C56 C 0.4994(14) 0.0196(11) 1.1467(8) 0.064(5) Uani 1 1 d . . . . .
H56 H 0.465380 0.013986 1.181969 0.077 Uiso 1 1 calc R U . . .
C57 C 0.5788(14) -0.0270(11) 1.1404(7) 0.061(5) Uani 1 1 d . . . . .
H57 H 0.597273 -0.064259 1.170320 0.073 Uiso 1 1 calc R U . . .
C58 C 0.6320(13) -0.0207(9) 1.0917(6) 0.052(4) Uani 1 1 d . . . . .
H58 H 0.689412 -0.051303 1.088201 0.063 Uiso 1 1 calc R U . . .
C59 C 0.4827(15) 0.3065(12) 1.0657(9) 0.083(7) Uani 1 1 d . . . . .
H59A H 0.486571 0.337491 1.029156 0.125 Uiso 1 1 calc R U . . .
H59B H 0.462790 0.340101 1.095973 0.125 Uiso 1 1 calc R U . . .
H59C H 0.436361 0.267295 1.063020 0.125 Uiso 1 1 calc R U . . .
C60 C 0.6682(18) 0.3417(11) 1.0884(7) 0.086(7) Uani 1 1 d . . . . .
H60A H 0.715769 0.328553 1.117847 0.128 Uiso 1 1 calc R U . . .
H60B H 0.627584 0.386086 1.099103 0.128 Uiso 1 1 calc R U . . .
H60C H 0.700125 0.354692 1.051745 0.128 Uiso 1 1 calc R U . . .
C61 C 0.5790(14) 0.2285(10) 1.1580(6) 0.063(5) Uani 1 1 d . . . . .
H61A H 0.530288 0.190478 1.161555 0.094 Uiso 1 1 calc R U . . .
H61B H 0.558540 0.272968 1.179301 0.094 Uiso 1 1 calc R U . . .
H61C H 0.638637 0.204993 1.173435 0.094 Uiso 1 1 calc R U . . .
C62 C 0.8167(14) 0.1570(10) 1.1302(6) 0.062(5) Uani 1 1 d . . . . .
H62A H 0.801311 0.208591 1.143006 0.092 Uiso 1 1 calc R U . . .
H62B H 0.883436 0.142079 1.137674 0.092 Uiso 1 1 calc R U . . .
H62C H 0.776473 0.119897 1.150932 0.092 Uiso 1 1 calc R U . . .
C63 C 0.8750(11) 0.2305(10) 1.0246(7) 0.056(4) Uani 1 1 d . . . . .
H63A H 0.884483 0.225701 0.983469 0.085 Uiso 1 1 calc R U . . .
H63B H 0.936157 0.222904 1.043633 0.085 Uiso 1 1 calc R U . . .
H63C H 0.846780 0.282005 1.030895 0.085 Uiso 1 1 calc R U . . .
C64 C 0.8629(11) 0.0688(10) 1.0386(7) 0.055(4) Uani 1 1 d . . . . .
H64A H 0.834177 0.024862 1.059372 0.082 Uiso 1 1 calc R U . . .
H64B H 0.928504 0.071245 1.050693 0.082 Uiso 1 1 calc R U . . .
H64C H 0.862185 0.062468 0.997446 0.082 Uiso 1 1 calc R U . . .
C66 C 0.7199(9) 0.3479(7) 0.7999(5) 0.032(3) Uani 1 1 d . . . . .
C67 C 0.7700(9) 0.2792(8) 0.7885(6) 0.036(3) Uani 1 1 d . . . . .
C68 C 0.8089(11) 0.2684(9) 0.7344(6) 0.047(4) Uani 1 1 d . . . . .
H68 H 0.843870 0.221626 0.727375 0.056 Uiso 1 1 calc R U . . .
C69 C 0.7961(12) 0.3263(9) 0.6907(6) 0.049(4) Uani 1 1 d . . . . .
H69 H 0.821092 0.318972 0.653517 0.059 Uiso 1 1 calc R U . . .
C70 C 0.7477(12) 0.3934(9) 0.7017(6) 0.048(4) Uani 1 1 d . . . . .
H70 H 0.738864 0.432155 0.671320 0.057 Uiso 1 1 calc R U . . .
C71 C 0.7108(10) 0.4077(9) 0.7548(6) 0.042(3) Uani 1 1 d . . . . .
C72 C 0.7898(10) 0.2075(9) 0.8287(6) 0.041(3) Uani 1 1 d . . . . .
C73 C 0.7327(12) 0.1452(9) 0.8254(6) 0.046(4) Uani 1 1 d . . . . .
C74 C 0.7622(14) 0.0732(9) 0.8516(7) 0.058(5) Uani 1 1 d . . . . .
H74 H 0.725488 0.029684 0.848717 0.069 Uiso 1 1 calc R U . . .
C75 C 0.8465(14) 0.0662(9) 0.8819(6) 0.056(5) Uani 1 1 d . . . . .
H75 H 0.866627 0.017812 0.900390 0.068 Uiso 1 1 calc R U . . .
C76 C 0.9007(12) 0.1286(10) 0.8853(7) 0.054(4) Uani 1 1 d . . . . .
H76 H 0.957662 0.122584 0.906306 0.065 Uiso 1 1 calc R U . . .
C77 C 0.8744(10) 0.1996(9) 0.8588(5) 0.041(3) Uani 1 1 d . . . . .
C78 C 0.6445(14) 0.1492(9) 0.7893(7) 0.062(5) Uani 1 1 d . . . . .
H78A H 0.591320 0.173659 0.810000 0.094 Uiso 1 1 calc R U . . .
H78B H 0.629262 0.096906 0.781347 0.094 Uiso 1 1 calc R U . . .
H78C H 0.656027 0.179556 0.753210 0.094 Uiso 1 1 calc R U . . .
C79 C 0.9397(11) 0.2644(10) 0.8587(7) 0.056(4) Uani 1 1 d . . . . .
H79A H 0.944303 0.289566 0.820102 0.084 Uiso 1 1 calc R U . . .
H79B H 1.002748 0.243919 0.870931 0.084 Uiso 1 1 calc R U . . .
H79C H 0.914839 0.301982 0.885124 0.084 Uiso 1 1 calc R U . . .
C80 C 0.6658(12) 0.4882(9) 0.7578(6) 0.048(4) Uani 1 1 d . . . . .
C81 C 0.5753(12) 0.5064(10) 0.7387(6) 0.052(4) Uani 1 1 d . . . . .
C82 C 0.5399(16) 0.5818(14) 0.7392(9) 0.080(7) Uani 1 1 d . . . . .
H82 H 0.477917 0.595056 0.725532 0.096 Uiso 1 1 calc R U . . .
C83 C 0.592(2) 0.6382(12) 0.7590(9) 0.083(7) Uani 1 1 d . . . . .
H83 H 0.563675 0.688790 0.761729 0.100 Uiso 1 1 calc R U . . .
C84 C 0.682(2) 0.6219(11) 0.7744(8) 0.082(7) Uani 1 1 d . . . . .
H84 H 0.718352 0.661937 0.786310 0.098 Uiso 1 1 calc R U . . .
C85 C 0.7236(14) 0.5482(10) 0.7732(6) 0.056(5) Uani 1 1 d . . . . .
C86 C 0.5202(12) 0.4505(12) 0.7110(8) 0.065(5) Uani 1 1 d . . . . .
H86A H 0.522873 0.461615 0.669476 0.098 Uiso 1 1 calc R U . . .
H86B H 0.454034 0.454745 0.724441 0.098 Uiso 1 1 calc R U . . .
H86C H 0.547002 0.398120 0.720748 0.098 Uiso 1 1 calc R U . . .
C87 C 0.8280(14) 0.5335(11) 0.7838(8) 0.072(6) Uani 1 1 d . . . . .
H87A H 0.843466 0.477742 0.788068 0.108 Uiso 1 1 calc R U . . .
H87B H 0.844380 0.556704 0.818756 0.108 Uiso 1 1 calc R U . . .
H87C H 0.864251 0.556366 0.751396 0.108 Uiso 1 1 calc R U . . .
C88 C 0.5371(10) 0.3792(9) 0.8528(6) 0.041(3) Uani 1 1 d . . . . .
H88 H 0.533075 0.423430 0.823122 0.049 Uiso 1 1 calc R U . . .
C89 C 0.4661(13) 0.3973(13) 0.9029(8) 0.072(6) Uani 1 1 d . . . . .
H89A H 0.479636 0.362186 0.937254 0.087 Uiso 1 1 calc R U . . .
H89B H 0.469393 0.451270 0.912870 0.087 Uiso 1 1 calc R U . . .
C90 C 0.3720(17) 0.384(3) 0.8795(15) 0.20(2) Uani 1 1 d . . . . .
H90A H 0.341574 0.433662 0.863526 0.236 Uiso 1 1 calc R U . . .
H90B H 0.330151 0.362110 0.910022 0.236 Uiso 1 1 calc R U . . .
C92 C 0.4951(12) 0.3090(11) 0.8286(7) 0.058(5) Uani 1 1 d . . . . .
H92A H 0.513264 0.260583 0.851527 0.070 Uiso 1 1 calc R U . . .
H92B H 0.515267 0.303998 0.788297 0.070 Uiso 1 1 calc R U . . .
C93 C 0.7053(12) 0.4449(9) 0.8984(6) 0.047(4) Uani 1 1 d . . . . .
H93 H 0.706135 0.486249 0.866476 0.057 Uiso 1 1 calc R U . . .
C94 C 0.6491(15) 0.4768(9) 0.9500(7) 0.063(5) Uani 1 1 d . . . . .
H94A H 0.592951 0.509518 0.936892 0.076 Uiso 1 1 calc R U . . .
H94B H 0.627671 0.434057 0.976494 0.076 Uiso 1 1 calc R U . . .
C95 C 0.717(2) 0.5228(16) 0.9784(11) 0.120(10) Uani 1 1 d . . . . .
H95A H 0.709167 0.514960 1.020401 0.144 Uiso 1 1 calc R U . . .
H95B H 0.704662 0.578343 0.966956 0.144 Uiso 1 1 calc R U . . .
C96 C 0.8145(19) 0.4958(12) 0.9599(9) 0.088(7) Uani 1 1 d . . . . .
H96A H 0.846759 0.538473 0.938791 0.106 Uiso 1 1 calc R U . . .
H96B H 0.852747 0.477141 0.993521 0.106 Uiso 1 1 calc R U . . .
C97 C 0.8031(14) 0.4328(10) 0.9227(8) 0.066(5) Uani 1 1 d . . . . .
H97A H 0.810090 0.382280 0.945016 0.079 Uiso 1 1 calc R U . . .
H97B H 0.851640 0.434020 0.891677 0.079 Uiso 1 1 calc R U . . .
S1 S 0.8238(4) 0.8296(3) 0.9951(2) 0.0703(13) Uani 1 1 d . . . . .
S2 S 0.8153(5) 0.8183(4) 0.8783(2) 0.0908(18) Uani 1 1 d . U . . .
F1 F 0.8222(13) 0.7247(10) 1.0787(5) 0.142(7) Uani 1 1 d . . . . .
F2 F 0.7746(17) 0.6886(10) 1.0020(7) 0.186(10) Uani 1 1 d . . . . .
F3 F 0.9230(16) 0.7028(12) 1.0144(9) 0.162(8) Uani 1 1 d . . . . .
F4 F 0.8692(12) 0.7377(11) 0.7977(6) 0.147(7) Uani 1 1 d . . . . .
F5 F 0.9792(12) 0.7723(12) 0.8458(6) 0.145(7) Uani 1 1 d . . . . .
F6 F 0.8928(14) 0.6802(8) 0.8812(6) 0.139(6) Uani 1 1 d . . . . .
O1 O 0.7334(14) 0.8575(15) 0.9970(13) 0.204(13) Uani 1 1 d . . . . .
O2 O 0.8904(13) 0.8657(10) 1.0263(7) 0.113(6) Uani 1 1 d . . . . .
O3 O 0.7290(13) 0.7715(12) 0.8860(8) 0.128(7) Uani 1 1 d . . . . .
O4 O 0.8116(14) 0.8807(9) 0.8384(7) 0.121(6) Uani 1 1 d . . . . .
N1 N 0.8714(15) 0.8284(14) 0.9324(8) 0.111(7) Uani 1 1 d . . . . .
C48 C 0.834(2) 0.7326(17) 1.0248(9) 0.107(9) Uani 1 1 d . . . . .
C49 C 0.872(3) 0.7455(14) 0.862(2) 0.24(3) Uani 1 1 d . U . . .
S3 S 0.3286(3) 0.7069(3) 0.5715(2) 0.0668(13) Uani 1 1 d . . . . .
S4 S 0.3464(6) 0.6813(4) 0.4557(2) 0.099(2) Uani 1 1 d . . . . .
F7 F 0.2828(13) 0.6098(13) 0.6542(6) 0.178(9) Uani 1 1 d . . . . .
F8 F 0.2747(10) 0.5675(7) 0.5712(6) 0.101(4) Uani 1 1 d . . . . .
F9 F 0.4101(11) 0.5770(9) 0.6083(7) 0.136(6) Uani 1 1 d . . . . .
F10 F 0.3257(17) 0.8286(11) 0.4351(7) 0.179(9) Uani 1 1 d . . . . .
F11 F 0.4606(11) 0.7843(12) 0.4204(6) 0.146(8) Uani 1 1 d . . . . .
F12 F 0.3567(9) 0.7678(8) 0.3618(4) 0.098(4) Uani 1 1 d . . . . .
O5 O 0.3875(11) 0.7418(11) 0.6101(6) 0.108(6) Uani 1 1 d . . . . .
O6 O 0.2320(10) 0.7343(9) 0.5660(8) 0.103(5) Uani 1 1 d . . . . .
O7 O 0.415(2) 0.6266(13) 0.4269(8) 0.202(14) Uani 1 1 d . . . . .
O8 O 0.2540(15) 0.6755(18) 0.4506(7) 0.211(15) Uani 1 1 d . . . . .
N2 N 0.3873(10) 0.6922(10) 0.5163(6) 0.069(4) Uani 1 1 d . . . . .
C98 C 0.3288(18) 0.6090(14) 0.6001(11) 0.093(8) Uani 1 1 d . . . . .
C99 C 0.3747(14) 0.7673(13) 0.4170(8) 0.070(5) Uani 1 1 d . . . . .
C100 C 0.5500(15) 0.9019(15) 0.6385(9) 0.082(6) Uani 1 1 d . . . . .
H100 H 0.508701 0.889565 0.609603 0.098 Uiso 1 1 calc R U . . .
C101 C 0.5859(15) 0.9731(14) 0.6351(9) 0.079(6) Uani 1 1 d . . . . .
H101 H 0.567069 1.010286 0.605221 0.094 Uiso 1 1 calc R U . . .
C102 C 0.6486(16) 0.9906(13) 0.6743(10) 0.079(6) Uani 1 1 d . . . . .
H102 H 0.675196 1.039665 0.671764 0.095 Uiso 1 1 calc R U . . .
C103 C 0.6734(16) 0.9355(16) 0.7185(8) 0.089(7) Uani 1 1 d . . . . .
H103 H 0.717141 0.946755 0.746533 0.107 Uiso 1 1 calc R U . . .
C104 C 0.6342(19) 0.8648(14) 0.7213(11) 0.091(7) Uani 1 1 d . . . . .
H104 H 0.651601 0.827330 0.751354 0.109 Uiso 1 1 calc R U . . .
C105 C 0.5716(17) 0.8475(11) 0.6824(11) 0.082(7) Uani 1 1 d . . . . .
H105 H 0.543256 0.799244 0.685292 0.098 Uiso 1 1 calc R U . . .
C106 C 0.847(3) 0.547(3) 0.187(3) 0.17(2) Uani 1 1 d . . . . .
H106 H 0.830523 0.598717 0.195817 0.201 Uiso 1 1 calc R U . . .
C107 C 0.812(3) 0.487(4) 0.2181(14) 0.155(16) Uani 1 1 d . . . . .
H107 H 0.768663 0.496323 0.248727 0.186 Uiso 1 1 calc R U . . .
C108 C 0.834(3) 0.416(2) 0.207(2) 0.163(17) Uani 1 1 d . . . . .
H108 H 0.807305 0.375229 0.230313 0.196 Uiso 1 1 calc R U . . .
C109 C 0.890(3) 0.398(2) 0.1679(19) 0.131(12) Uani 1 1 d . . . . .
H109 H 0.906968 0.344907 0.164867 0.157 Uiso 1 1 calc R U . . .
C110 C 0.927(3) 0.449(4) 0.1295(15) 0.161(17) Uani 1 1 d . . . . .
H110 H 0.960347 0.434358 0.096329 0.194 Uiso 1 1 calc R U . . .
C111 C 0.911(3) 0.530(3) 0.142(3) 0.20(3) Uani 1 1 d . . . . .
H111 H 0.942699 0.569990 0.120412 0.237 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 Au1 Rh1 168.21(10) . . ?
P1 Rh1 Au1 89.02(10) . . ?
P1 Rh1 P2 95.90(15) . . ?
P1 Rh1 C4 123.9(4) . . ?
P1 Rh1 C5 97.4(4) . . ?
P2 Rh1 Au1 92.77(11) . . ?
P2 Rh1 C4 102.6(4) . . ?
P2 Rh1 C5 132.8(3) . . ?
C2 Rh1 Au1 83.6(5) . . ?
C2 Rh1 P1 135.6(5) . . ?
C2 Rh1 P2 128.0(5) . . ?
C2 Rh1 C4 58.8(6) . . ?
C2 Rh1 C5 59.3(6) . . ?
C3 Rh1 Au1 106.3(4) . . ?
C3 Rh1 P1 157.9(4) . . ?
C3 Rh1 P2 99.1(4) . . ?
C3 Rh1 C2 35.5(6) . . ?
C3 Rh1 C4 36.5(5) . . ?
C3 Rh1 C5 60.4(5) . . ?
C3 Rh1 C1 61.8(6) . . ?
C4 Rh1 Au1 141.1(4) . . ?
C4 Rh1 C5 35.2(5) . . ?
C5 Rh1 Au1 132.5(3) . . ?
C1 Rh1 Au1 96.8(4) . . ?
C1 Rh1 P1 101.2(5) . . ?
C1 Rh1 P2 160.5(5) . . ?
C1 Rh1 C2 37.3(6) . . ?
C1 Rh1 C4 59.9(6) . . ?
C1 Rh1 C5 35.7(5) . . ?
C10 P1 Rh1 111.4(5) . . ?
C11 P1 Rh1 114.1(6) . . ?
C11 P1 C10 100.2(7) . . ?
C65 P1 Rh1 124.3(6) . . ?
C65 P1 C10 101.2(9) . . ?
C65 P1 C11 102.4(9) . . ?
C12 P2 Rh1 116.0(6) . . ?
C13 P2 Rh1 115.5(7) . . ?
C13 P2 C12 100.7(9) . . ?
C14 P2 Rh1 120.2(6) . . ?
C14 P2 C12 100.5(10) . . ?
C14 P2 C13 100.8(10) . . ?
C15 P3 Au1 124.5(4) . . ?
C37 P3 Au1 105.9(5) . . ?
C37 P3 C15 100.3(6) . . ?
C42 P3 Au1 109.7(4) . . ?
C42 P3 C15 106.9(6) . . ?
C42 P3 C37 108.4(6) . . ?
Rh1 C2 H2 124.5 . . ?
C3 C2 Rh1 71.2(9) . . ?
C3 C2 H2 125.1 . . ?
C3 C2 C1 109.7(14) . . ?
C1 C2 Rh1 70.7(8) . . ?
C1 C2 H2 125.1 . . ?
Rh1 C3 H3 115.2 . . ?
C2 C3 Rh1 73.3(9) . . ?
C2 C3 H3 126.1 . . ?
C2 C3 C4 107.8(15) . . ?
C4 C3 Rh1 77.6(9) . . ?
C4 C3 H3 126.1 . . ?
C3 C4 Rh1 65.9(8) . . ?
C5 C4 Rh1 72.9(8) . . ?
C5 C4 C3 107.2(13) . . ?
C6 C4 Rh1 125.2(11) . . ?
C6 C4 C3 133.2(16) . . ?
C6 C4 C5 119.6(14) . . ?
C4 C5 Rh1 71.9(8) . . ?
C1 C5 Rh1 66.1(8) . . ?
C1 C5 C4 107.1(13) . . ?
C9 C5 Rh1 126.9(11) . . ?
C9 C5 C4 120.3(12) . . ?
C9 C5 C1 132.6(14) . . ?
Rh1 C1 H1 115.6 . . ?
C2 C1 Rh1 71.9(8) . . ?
C2 C1 H1 126.4 . . ?
C5 C1 Rh1 78.2(8) . . ?
C5 C1 C2 107.1(14) . . ?
C5 C1 H1 126.4 . . ?
C4 C6 H6 120.9 . . ?
C7 C6 C4 118.2(16) . . ?
C7 C6 H6 120.9 . . ?
C6 C7 H7 118.6 . . ?
C6 C7 C8 122.7(16) . . ?
C8 C7 H7 118.6 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(16) . . ?
C9 C8 H8 119.7 . . ?
C5 C9 H9 120.8 . . ?
C8 C9 C5 118.5(15) . . ?
C8 C9 H9 120.8 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
P1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C12 H12A 109.5 . . ?
P2 C12 H12B 109.5 . . ?
P2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C13 H13A 109.5 . . ?
P2 C13 H13B 109.5 . . ?
P2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P2 C14 H14A 109.5 . . ?
P2 C14 H14B 109.5 . . ?
P2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P3 119.3(10) . . ?
C16 C15 C20 119.5(12) . . ?
C20 C15 P3 120.7(10) . . ?
C15 C16 C17 119.7(12) . . ?
C15 C16 C21 127.5(12) . . ?
C17 C16 C21 112.6(12) . . ?
C16 C17 H17 120.2 . . ?
C91 C17 C16 119.6(13) . . ?
C91 C17 H17 120.2 . . ?
C20 C19 H19 119.3 . . ?
C91 C19 H19 119.3 . . ?
C91 C19 C20 121.3(13) . . ?
C15 C20 C29 127.6(12) . . ?
C19 C20 C15 117.9(13) . . ?
C19 C20 C29 114.2(12) . . ?
C22 C21 C16 119.2(14) . . ?
C26 C21 C16 117.4(13) . . ?
C26 C21 C22 122.8(15) . . ?
C21 C22 C23 119.4(17) . . ?
C21 C22 C27 123.1(14) . . ?
C23 C22 C27 117.6(15) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 C22 117.9(17) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.9(17) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(18) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 116.7(15) . . ?
C21 C26 C28 123.2(14) . . ?
C25 C26 C28 120.0(15) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C20 119.0(15) . . ?
C34 C29 C20 120.7(16) . . ?
C34 C29 C30 119.9(16) . . ?
C29 C30 C35 121.6(14) . . ?
C31 C30 C29 120(2) . . ?
C31 C30 C35 118.5(19) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 120(2) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 118.4 . . ?
C32 C33 C34 123(2) . . ?
C34 C33 H33 118.4 . . ?
C29 C34 C33 117(2) . . ?
C29 C34 C36 123.8(19) . . ?
C33 C34 C36 119(2) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P3 C37 H37 108.9 . . ?
C38 C37 P3 110.7(10) . . ?
C38 C37 H37 108.9 . . ?
C38 C37 C41 102.4(12) . . ?
C41 C37 P3 116.6(10) . . ?
C41 C37 H37 108.9 . . ?
C37 C38 H38A 111.0 . . ?
C37 C38 H38B 111.0 . . ?
H38A C38 H38B 109.0 . . ?
C39 C38 C37 103.7(13) . . ?
C39 C38 H38A 111.0 . . ?
C39 C38 H38B 111.0 . . ?
C38 C39 H39A 110.9 . . ?
C38 C39 H39B 110.9 . . ?
C38 C39 C40 104.1(15) . . ?
H39A C39 H39B 109.0 . . ?
C40 C39 H39A 110.9 . . ?
C40 C39 H39B 110.9 . . ?
C39 C40 H40A 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
C41 C40 C39 106.3(14) . . ?
C41 C40 H40A 110.5 . . ?
C41 C40 H40B 110.5 . . ?
C37 C41 H41A 110.2 . . ?
C37 C41 H41B 110.2 . . ?
C40 C41 C37 107.4(13) . . ?
C40 C41 H41A 110.2 . . ?
C40 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
P3 C42 H42 106.7 . . ?
C43 C42 P3 117.0(12) . . ?
C43 C42 H42 106.7 . . ?
C43 C42 C46 106.1(15) . . ?
C46 C42 P3 113.0(11) . . ?
C46 C42 H42 106.7 . . ?
C42 C43 H43A 110.9 . . ?
C42 C43 H43B 110.9 . . ?
C42 C43 C44 104.5(17) . . ?
H43A C43 H43B 108.9 . . ?
C44 C43 H43A 110.9 . . ?
C44 C43 H43B 110.9 . . ?
C43 C44 H44A 111.5 . . ?
C43 C44 H44B 111.5 . . ?
H44A C44 H44B 109.3 . . ?
C45 C44 C43 101(2) . . ?
C45 C44 H44A 111.5 . . ?
C45 C44 H44B 111.5 . . ?
C44 C45 H45A 110.0 . . ?
C44 C45 H45B 110.0 . . ?
C44 C45 C46 108.5(19) . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
C42 C46 H46A 111.0 . . ?
C42 C46 H46B 111.0 . . ?
C45 C46 C42 104(2) . . ?
C45 C46 H46A 111.0 . . ?
C45 C46 H46B 111.0 . . ?
H46A C46 H46B 109.0 . . ?
P1 C65 H65A 109.5 . . ?
P1 C65 H65B 109.5 . . ?
P1 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C17 C91 H91 119.2 . . ?
C19 C91 C17 121.7(13) . . ?
C19 C91 H91 119.2 . . ?
P6 Au2 Rh2 168.47(10) . . ?
P4 Rh2 Au2 88.87(11) . . ?
P4 Rh2 P5 95.20(17) . . ?
P4 Rh2 C51 99.5(5) . . ?
P4 Rh2 C52 126.1(4) . . ?
P5 Rh2 Au2 92.82(10) . . ?
P5 Rh2 C51 132.0(4) . . ?
P5 Rh2 C52 102.8(4) . . ?
C50 Rh2 Au2 95.5(4) . . ?
C50 Rh2 P4 103.4(6) . . ?
C50 Rh2 P5 159.7(6) . . ?
C50 Rh2 C51 37.1(5) . . ?
C50 Rh2 C52 59.5(6) . . ?
C51 Rh2 Au2 132.6(4) . . ?
C51 Rh2 C52 34.5(5) . . ?
C52 Rh2 Au2 139.2(4) . . ?
C53 Rh2 Au2 104.4(4) . . ?
C53 Rh2 P4 159.5(4) . . ?
C53 Rh2 P5 99.6(4) . . ?
C53 Rh2 C50 60.4(7) . . ?
C53 Rh2 C51 60.0(6) . . ?
C53 Rh2 C52 36.3(5) . . ?
C53 Rh2 C54 36.3(6) . . ?
C54 Rh2 Au2 81.3(4) . . ?
C54 Rh2 P4 135.0(5) . . ?
C54 Rh2 P5 128.9(5) . . ?
C54 Rh2 C50 35.4(6) . . ?
C54 Rh2 C51 59.9(6) . . ?
C54 Rh2 C52 59.4(5) . . ?
C59 P4 Rh2 115.3(8) . . ?
C59 P4 C60 102.1(11) . . ?
C59 P4 C61 100.8(9) . . ?
C60 P4 Rh2 122.7(7) . . ?
C60 P4 C61 100.4(8) . . ?
C61 P4 Rh2 112.5(6) . . ?
C62 P5 Rh2 115.5(6) . . ?
C62 P5 C63 101.8(8) . . ?
C63 P5 Rh2 121.0(5) . . ?
C64 P5 Rh2 114.6(5) . . ?
C64 P5 C62 99.4(8) . . ?
C64 P5 C63 101.5(8) . . ?
C66 P6 Au2 122.6(4) . . ?
C88 P6 Au2 108.2(5) . . ?
C88 P6 C66 102.1(6) . . ?
C93 P6 Au2 108.7(5) . . ?
C93 P6 C66 106.5(6) . . ?
C93 P6 C88 107.9(8) . . ?
H18A C18 H18B 108.4 . . ?
C90 C18 H18A 110.1 . . ?
C90 C18 H18B 110.1 . . ?
C90 C18 C92 108.1(18) . . ?
C92 C18 H18A 110.1 . . ?
C92 C18 H18B 110.1 . . ?
Rh2 C50 H50 117.6 . . ?
C51 C50 Rh2 76.7(9) . . ?
C51 C50 H50 125.5 . . ?
C54 C50 Rh2 72.0(9) . . ?
C54 C50 H50 125.5 . . ?
C54 C50 C51 108.9(15) . . ?
C50 C51 Rh2 66.1(8) . . ?
C52 C51 Rh2 72.9(8) . . ?
C52 C51 C50 105.3(14) . . ?
C52 C51 C55 120.0(16) . . ?
C55 C51 Rh2 126.4(12) . . ?
C55 C51 C50 134.6(17) . . ?
C51 C52 Rh2 72.6(8) . . ?
C51 C52 C53 107.6(13) . . ?
C53 C52 Rh2 65.7(8) . . ?
C58 C52 Rh2 126.9(11) . . ?
C58 C52 C51 119.4(14) . . ?
C58 C52 C53 132.9(15) . . ?
Rh2 C53 H53 115.9 . . ?
C52 C53 Rh2 78.0(8) . . ?
C52 C53 H53 125.9 . . ?
C54 C53 Rh2 72.2(9) . . ?
C54 C53 C52 108.2(14) . . ?
C54 C53 H53 125.9 . . ?
Rh2 C54 H54 122.3 . . ?
C50 C54 Rh2 72.6(10) . . ?
C50 C54 C53 109.5(14) . . ?
C50 C54 H54 125.3 . . ?
C53 C54 Rh2 71.5(9) . . ?
C53 C54 H54 125.3 . . ?
C51 C55 H55 122.2 . . ?
C56 C55 C51 115.6(18) . . ?
C56 C55 H55 122.2 . . ?
C55 C56 H56 117.5 . . ?
C57 C56 C55 125.1(17) . . ?
C57 C56 H56 117.5 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.5(17) . . ?
C58 C57 H57 119.8 . . ?
C52 C58 H58 120.3 . . ?
C57 C58 C52 119.3(17) . . ?
C57 C58 H58 120.3 . . ?
P4 C59 H59A 109.5 . . ?
P4 C59 H59B 109.5 . . ?
P4 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
P4 C60 H60A 109.5 . . ?
P4 C60 H60B 109.5 . . ?
P4 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
P4 C61 H61A 109.5 . . ?
P4 C61 H61B 109.5 . . ?
P4 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
P5 C62 H62A 109.5 . . ?
P5 C62 H62B 109.5 . . ?
P5 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
P5 C63 H63A 109.5 . . ?
P5 C63 H63B 109.5 . . ?
P5 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
P5 C64 H64A 109.5 . . ?
P5 C64 H64B 109.5 . . ?
P5 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C67 C66 P6 120.1(10) . . ?
C67 C66 C71 118.1(12) . . ?
C71 C66 P6 121.7(10) . . ?
C66 C67 C68 121.1(13) . . ?
C66 C67 C72 128.4(12) . . ?
C68 C67 C72 110.4(13) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 C67 119.6(14) . . ?
C69 C68 H68 120.2 . . ?
C68 C69 H69 120.2 . . ?
C70 C69 C68 119.5(13) . . ?
C70 C69 H69 120.2 . . ?
C69 C70 H70 118.5 . . ?
C69 C70 C71 123.0(15) . . ?
C71 C70 H70 118.5 . . ?
C66 C71 C80 127.8(12) . . ?
C70 C71 C66 118.5(14) . . ?
C70 C71 C80 113.6(13) . . ?
C73 C72 C67 118.3(13) . . ?
C77 C72 C67 119.2(13) . . ?
C77 C72 C73 121.2(14) . . ?
C72 C73 C74 119.2(16) . . ?
C72 C73 C78 123.1(14) . . ?
C74 C73 C78 117.3(14) . . ?
C73 C74 H74 120.5 . . ?
C75 C74 C73 118.9(16) . . ?
C75 C74 H74 120.5 . . ?
C74 C75 H75 119.6 . . ?
C76 C75 C74 120.7(15) . . ?
C76 C75 H75 119.6 . . ?
C75 C76 H76 119.3 . . ?
C75 C76 C77 121.5(16) . . ?
C77 C76 H76 119.3 . . ?
C72 C77 C79 121.4(13) . . ?
C76 C77 C72 118.4(15) . . ?
C76 C77 C79 120.0(14) . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C71 120.9(15) . . ?
C81 C80 C85 119.9(16) . . ?
C85 C80 C71 118.6(15) . . ?
C80 C81 C82 118.4(19) . . ?
C80 C81 C86 122.1(16) . . ?
C82 C81 C86 119.0(18) . . ?
C81 C82 H82 119.0 . . ?
C83 C82 C81 122(2) . . ?
C83 C82 H82 119.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120(2) . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 119.3 . . ?
C83 C84 C85 121(2) . . ?
C85 C84 H84 119.3 . . ?
C80 C85 C87 121.7(16) . . ?
C84 C85 C80 118.0(19) . . ?
C84 C85 C87 120.2(19) . . ?
C81 C86 H86A 109.5 . . ?
C81 C86 H86B 109.5 . . ?
C81 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
P6 C88 H88 108.7 . . ?
C89 C88 P6 116.8(11) . . ?
C89 C88 H88 108.7 . . ?
C92 C88 P6 111.2(11) . . ?
C92 C88 H88 108.7 . . ?
C92 C88 C89 102.5(13) . . ?
C88 C89 H89A 111.0 . . ?
C88 C89 H89B 111.0 . . ?
H89A C89 H89B 109.0 . . ?
C90 C89 C88 103.7(16) . . ?
C90 C89 H89A 111.0 . . ?
C90 C89 H89B 111.0 . . ?
C18 C90 H90A 110.2 . . ?
C18 C90 H90B 110.2 . . ?
C89 C90 C18 108(2) . . ?
C89 C90 H90A 110.2 . . ?
C89 C90 H90B 110.2 . . ?
H90A C90 H90B 108.5 . . ?
C18 C92 H92A 111.4 . . ?
C18 C92 H92B 111.4 . . ?
C88 C92 C18 101.7(16) . . ?
C88 C92 H92A 111.4 . . ?
C88 C92 H92B 111.4 . . ?
H92A C92 H92B 109.3 . . ?
P6 C93 H93 108.8 . . ?
C94 C93 P6 115.7(11) . . ?
C94 C93 H93 108.8 . . ?
C97 C93 P6 113.5(12) . . ?
C97 C93 H93 108.8 . . ?
C97 C93 C94 100.7(13) . . ?
C93 C94 H94A 110.7 . . ?
C93 C94 H94B 110.7 . . ?
H94A C94 H94B 108.8 . . ?
C95 C94 C93 105.2(17) . . ?
C95 C94 H94A 110.7 . . ?
C95 C94 H94B 110.7 . . ?
C94 C95 H95A 110.3 . . ?
C94 C95 H95B 110.3 . . ?
C94 C95 C96 107.2(18) . . ?
H95A C95 H95B 108.5 . . ?
C96 C95 H95A 110.3 . . ?
C96 C95 H95B 110.3 . . ?
C95 C96 H96A 110.4 . . ?
C95 C96 H96B 110.4 . . ?
H96A C96 H96B 108.6 . . ?
C97 C96 C95 106.5(18) . . ?
C97 C96 H96A 110.4 . . ?
C97 C96 H96B 110.4 . . ?
C93 C97 H97A 110.4 . . ?
C93 C97 H97B 110.4 . . ?
C96 C97 C93 106.8(17) . . ?
C96 C97 H97A 110.4 . . ?
C96 C97 H97B 110.4 . . ?
H97A C97 H97B 108.6 . . ?
O1 S1 O2 117.5(13) . . ?
O1 S1 N1 115.6(16) . . ?
O1 S1 C48 110.6(18) . . ?
O2 S1 N1 103.4(11) . . ?
O2 S1 C48 102.7(12) . . ?
N1 S1 C48 105.7(13) . . ?
O3 S2 N1 116.6(12) . . ?
O3 S2 C49 88(2) . . ?
O4 S2 O3 117.7(12) . . ?
O4 S2 N1 115.7(13) . . ?
O4 S2 C49 118(2) . . ?
C49 S2 N1 95.5(14) . . ?
S2 N1 S1 123.4(14) . . ?
F1 C48 S1 115(2) . . ?
F1 C48 F2 108(2) . . ?
F1 C48 F3 105(3) . . ?
F2 C48 S1 112(2) . . ?
F2 C48 F3 107(3) . . ?
F3 C48 S1 108.7(19) . . ?
S2 C49 F4 110.7(19) . . ?
S2 C49 F5 106(2) . . ?
F4 C49 F5 82(3) . . ?
F6 C49 S2 141(5) . . ?
F6 C49 F4 103(3) . . ?
F6 C49 F5 98(3) . . ?
O5 S3 N2 108.5(9) . . ?
O5 S3 C98 103.2(11) . . ?
O6 S3 O5 119.0(11) . . ?
O6 S3 N2 118.3(10) . . ?
O6 S3 C98 107.1(11) . . ?
N2 S3 C98 97.2(12) . . ?
O7 S4 N2 106.9(12) . . ?
O7 S4 C99 98.6(13) . . ?
O8 S4 O7 119.9(18) . . ?
O8 S4 N2 119.2(11) . . ?
O8 S4 C99 106.7(14) . . ?
N2 S4 C99 102.0(9) . . ?
S3 N2 S4 126.3(10) . . ?
F7 C98 S3 106.6(19) . . ?
F8 C98 S3 112.3(15) . . ?
F8 C98 F7 103(2) . . ?
F9 C98 S3 114.5(17) . . ?
F9 C98 F7 107(2) . . ?
F9 C98 F8 112(2) . . ?
F10 C99 S4 112.5(16) . . ?
F11 C99 S4 114.8(17) . . ?
F11 C99 F10 104(2) . . ?
F11 C99 F12 106.4(17) . . ?
F12 C99 S4 113.1(15) . . ?
F12 C99 F10 105.5(18) . . ?
C101 C100 H100 118.9 . . ?
C101 C100 C105 122(2) . . ?
C105 C100 H100 118.9 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 C100 120(2) . . ?
C102 C101 H101 120.0 . . ?
C101 C102 H102 120.6 . . ?
C101 C102 C103 119(2) . . ?
C103 C102 H102 120.6 . . ?
C102 C103 H103 120.2 . . ?
C104 C103 C102 120(2) . . ?
C104 C103 H103 120.2 . . ?
C103 C104 H104 119.3 . . ?
C105 C104 C103 121(2) . . ?
C105 C104 H104 119.3 . . ?
C100 C105 H105 121.0 . . ?
C104 C105 C100 118(2) . . ?
C104 C105 H105 121.0 . . ?
C107 C106 H106 121.4 . . ?
C107 C106 C111 117(4) . . ?
C111 C106 H106 121.4 . . ?
C106 C107 H107 118.9 . . ?
C108 C107 C106 122(5) . . ?
C108 C107 H107 118.9 . . ?
C107 C108 H108 118.4 . . ?
C109 C108 C107 123(5) . . ?
C109 C108 H108 118.4 . . ?
C108 C109 H109 118.0 . . ?
C108 C109 C110 124(4) . . ?
C110 C109 H109 118.0 . . ?
C109 C110 H110 122.2 . . ?
C109 C110 C111 116(4) . . ?
C111 C110 H110 122.2 . . ?
C106 C111 C110 117(4) . . ?
C106 C111 H111 121.4 . . ?
C110 C111 H111 121.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Rh1 2.5970(12) . ?
Au1 P3 2.302(3) . ?
Rh1 P1 2.246(4) . ?
Rh1 P2 2.262(4) . ?
Rh1 C2 2.242(13) . ?
Rh1 C3 2.216(16) . ?
Rh1 C4 2.371(15) . ?
Rh1 C5 2.385(13) . ?
Rh1 C1 2.226(14) . ?
P1 C10 1.842(15) . ?
P1 C11 1.796(17) . ?
P1 C65 1.780(18) . ?
P2 C12 1.819(15) . ?
P2 C13 1.795(18) . ?
P2 C14 1.778(18) . ?
P3 C15 1.889(13) . ?
P3 C37 1.839(14) . ?
P3 C42 1.835(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.36(2) . ?
C2 C1 1.43(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.45(2) . ?
C4 C5 1.44(2) . ?
C4 C6 1.41(2) . ?
C5 C1 1.421(19) . ?
C5 C9 1.39(2) . ?
C1 H1 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.37(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.38(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.39(2) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.381(18) . ?
C15 C20 1.431(18) . ?
C16 C17 1.426(18) . ?
C16 C21 1.517(18) . ?
C17 H17 0.9500 . ?
C17 C91 1.36(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.408(18) . ?
C19 C91 1.35(2) . ?
C20 C29 1.489(19) . ?
C21 C22 1.39(2) . ?
C21 C26 1.38(2) . ?
C22 C23 1.40(2) . ?
C22 C27 1.52(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.37(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.37(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.42(2) . ?
C26 C28 1.49(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.43(2) . ?
C29 C34 1.40(2) . ?
C30 C31 1.40(2) . ?
C30 C35 1.53(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.38(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.35(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.42(3) . ?
C34 C36 1.48(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.54(2) . ?
C37 C41 1.550(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.52(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.52(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.51(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42 1.0000 . ?
C42 C43 1.49(2) . ?
C42 C46 1.54(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.52(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.50(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.51(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C91 H91 0.9500 . ?
Au2 Rh2 2.5852(12) . ?
Au2 P6 2.288(3) . ?
Rh2 P4 2.241(4) . ?
Rh2 P5 2.260(4) . ?
Rh2 C50 2.237(16) . ?
Rh2 C51 2.381(15) . ?
Rh2 C52 2.385(13) . ?
Rh2 C53 2.221(15) . ?
Rh2 C54 2.230(15) . ?
P4 C59 1.794(19) . ?
P4 C60 1.81(2) . ?
P4 C61 1.845(15) . ?
P5 C62 1.824(14) . ?
P5 C63 1.827(15) . ?
P5 C64 1.821(17) . ?
P6 C66 1.873(13) . ?
P6 C88 1.833(15) . ?
P6 C93 1.819(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C90 1.49(4) . ?
C18 C92 1.55(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.48(2) . ?
C50 C54 1.36(2) . ?
C51 C52 1.41(2) . ?
C51 C55 1.44(2) . ?
C52 C53 1.44(2) . ?
C52 C58 1.41(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.39(2) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.36(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.36(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.35(2) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C66 C67 1.394(18) . ?
C66 C71 1.431(19) . ?
C67 C68 1.395(19) . ?
C67 C72 1.524(19) . ?
C68 H68 0.9500 . ?
C68 C69 1.39(2) . ?
C69 H69 0.9500 . ?
C69 C70 1.36(2) . ?
C70 H70 0.9500 . ?
C70 C71 1.374(19) . ?
C71 C80 1.51(2) . ?
C72 C73 1.40(2) . ?
C72 C77 1.40(2) . ?
C73 C74 1.40(2) . ?
C73 C78 1.52(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.40(2) . ?
C75 H75 0.9500 . ?
C75 C76 1.37(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.38(2) . ?
C77 C79 1.50(2) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.38(2) . ?
C80 C85 1.44(2) . ?
C81 C82 1.38(3) . ?
C81 C86 1.48(2) . ?
C82 H82 0.9500 . ?
C82 C83 1.37(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.34(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.38(3) . ?
C85 C87 1.51(3) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88 1.0000 . ?
C88 C89 1.57(2) . ?
C88 C92 1.54(2) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.49(3) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93 1.0000 . ?
C93 C94 1.56(2) . ?
C93 C97 1.50(2) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.48(3) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.50(3) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.47(2) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
S1 O1 1.340(18) . ?
S1 O2 1.411(16) . ?
S1 N1 1.607(19) . ?
S1 C48 1.78(3) . ?
S2 O3 1.508(18) . ?
S2 O4 1.379(15) . ?
S2 N1 1.537(19) . ?
S2 C49 1.52(3) . ?
F1 C48 1.27(2) . ?
F2 C48 1.32(3) . ?
F3 C48 1.36(3) . ?
F4 C49 1.54(5) . ?
F5 C49 1.65(5) . ?
F6 C49 1.21(3) . ?
S3 O5 1.434(13) . ?
S3 O6 1.426(15) . ?
S3 N2 1.554(15) . ?
S3 C98 1.78(2) . ?
S4 O7 1.50(2) . ?
S4 O8 1.324(19) . ?
S4 N2 1.576(15) . ?
S4 C99 1.75(2) . ?
F7 C98 1.41(3) . ?
F8 C98 1.32(2) . ?
F9 C98 1.26(2) . ?
F10 C99 1.33(2) . ?
F11 C99 1.27(2) . ?
F12 C99 1.32(2) . ?
C100 H100 0.9500 . ?
C100 C101 1.36(3) . ?
C100 C105 1.37(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.36(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.40(3) . ?
C103 H103 0.9500 . ?
C103 C104 1.38(3) . ?
C104 H104 0.9500 . ?
C104 C105 1.35(3) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C106 C107 1.34(5) . ?
C106 C111 1.42(6) . ?
C107 H107 0.9500 . ?
C107 C108 1.31(5) . ?
C108 H108 0.9500 . ?
C108 C109 1.24(5) . ?
C109 H109 0.9500 . ?
C109 C110 1.34(5) . ?
C110 H110 0.9500 . ?
C110 C111 1.46(6) . ?
C111 H111 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
Au1 P3 C15 C16 2.0(14) . . . . ?
Au1 P3 C15 C20 -169.5(9) . . . . ?
Au1 P3 C37 C38 68.3(10) . . . . ?
Au1 P3 C37 C41 -48.1(12) . . . . ?
Au1 P3 C42 C43 78.4(14) . . . . ?
Au1 P3 C42 C46 -45.2(13) . . . . ?
Rh1 C2 C3 C4 -70.6(11) . . . . ?
Rh1 C2 C1 C5 71.1(10) . . . . ?
Rh1 C3 C4 C5 -61.6(10) . . . . ?
Rh1 C3 C4 C6 116.4(18) . . . . ?
Rh1 C4 C5 C1 -56.9(10) . . . . ?
Rh1 C4 C5 C9 122.8(13) . . . . ?
Rh1 C4 C6 C7 -90.0(18) . . . . ?
Rh1 C5 C1 C2 -66.7(10) . . . . ?
Rh1 C5 C9 C8 88.7(17) . . . . ?
P3 C15 C16 C17 -166.6(12) . . . . ?
P3 C15 C16 C21 19(2) . . . . ?
P3 C15 C20 C19 167.5(11) . . . . ?
P3 C15 C20 C29 -20(2) . . . . ?
P3 C37 C38 C39 -162.2(12) . . . . ?
P3 C37 C41 C40 142.1(13) . . . . ?
P3 C42 C43 C44 -159.7(19) . . . . ?
P3 C42 C46 C45 141.6(13) . . . . ?
C2 C3 C4 Rh1 67.7(11) . . . . ?
C2 C3 C4 C5 6.1(17) . . . . ?
C2 C3 C4 C6 -175.9(16) . . . . ?
C3 C2 C1 Rh1 -60.8(11) . . . . ?
C3 C2 C1 C5 10.3(18) . . . . ?
C3 C4 C5 Rh1 57.1(10) . . . . ?
C3 C4 C5 C1 0.2(16) . . . . ?
C3 C4 C5 C9 179.9(13) . . . . ?
C3 C4 C6 C7 -178.6(16) . . . . ?
C4 C5 C1 Rh1 60.6(10) . . . . ?
C4 C5 C1 C2 -6.2(16) . . . . ?
C4 C5 C9 C8 -1(2) . . . . ?
C4 C6 C7 C8 -1(3) . . . . ?
C5 C4 C6 C7 -1(2) . . . . ?
C1 C2 C3 Rh1 60.5(11) . . . . ?
C1 C2 C3 C4 -10.1(18) . . . . ?
C1 C5 C9 C8 178.7(16) . . . . ?
C6 C4 C5 Rh1 -121.3(14) . . . . ?
C6 C4 C5 C1 -178.1(14) . . . . ?
C6 C4 C5 C9 2(2) . . . . ?
C6 C7 C8 C9 2(3) . . . . ?
C7 C8 C9 C5 -1(3) . . . . ?
C9 C5 C1 Rh1 -119.0(17) . . . . ?
C9 C5 C1 C2 174.3(15) . . . . ?
C15 P3 C37 C38 -62.2(11) . . . . ?
C15 P3 C37 C41 -178.7(11) . . . . ?
C15 P3 C42 C43 -144.1(14) . . . . ?
C15 P3 C42 C46 92.3(13) . . . . ?
C15 C16 C17 C91 -1(2) . . . . ?
C15 C16 C21 C22 -108.7(17) . . . . ?
C15 C16 C21 C26 79.4(19) . . . . ?
C15 C20 C29 C30 -77.7(19) . . . . ?
C15 C20 C29 C34 109.4(17) . . . . ?
C16 C15 C20 C19 -4(2) . . . . ?
C16 C15 C20 C29 168.9(15) . . . . ?
C16 C17 C91 C19 -4(3) . . . . ?
C16 C21 C22 C23 -173.7(13) . . . . ?
C16 C21 C22 C27 5(2) . . . . ?
C16 C21 C26 C25 173.9(13) . . . . ?
C16 C21 C26 C28 -2(2) . . . . ?
C17 C16 C21 C22 76.6(17) . . . . ?
C17 C16 C21 C26 -95.3(16) . . . . ?
C19 C20 C29 C30 95.4(16) . . . . ?
C19 C20 C29 C34 -77.5(18) . . . . ?
C20 C15 C16 C17 5(2) . . . . ?
C20 C15 C16 C21 -169.4(14) . . . . ?
C20 C19 C91 C17 5(3) . . . . ?
C20 C29 C30 C31 -178.4(12) . . . . ?
C20 C29 C30 C35 -5.4(19) . . . . ?
C20 C29 C34 C33 177.6(13) . . . . ?
C20 C29 C34 C36 3(2) . . . . ?
C21 C16 C17 C91 174.2(15) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C22 C21 C26 C25 2(2) . . . . ?
C22 C21 C26 C28 -173.8(14) . . . . ?
C22 C23 C24 C25 -2(3) . . . . ?
C23 C24 C25 C26 2(3) . . . . ?
C24 C25 C26 C21 -2(2) . . . . ?
C24 C25 C26 C28 174.1(16) . . . . ?
C26 C21 C22 C23 -2(2) . . . . ?
C26 C21 C22 C27 176.3(14) . . . . ?
C27 C22 C23 C24 -176.9(15) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C30 C29 C34 C33 5(2) . . . . ?
C30 C29 C34 C36 -169.5(15) . . . . ?
C30 C31 C32 C33 4(3) . . . . ?
C31 C32 C33 C34 -4(3) . . . . ?
C32 C33 C34 C29 0(3) . . . . ?
C32 C33 C34 C36 174.6(19) . . . . ?
C34 C29 C30 C31 -5(2) . . . . ?
C34 C29 C30 C35 167.5(14) . . . . ?
C35 C30 C31 C32 -172.0(17) . . . . ?
C37 P3 C15 C16 119.6(12) . . . . ?
C37 P3 C15 C20 -51.9(13) . . . . ?
C37 P3 C42 C43 -36.8(15) . . . . ?
C37 P3 C42 C46 -160.4(12) . . . . ?
C37 C38 C39 C40 40(2) . . . . ?
C38 C37 C41 C40 21.2(18) . . . . ?
C38 C39 C40 C41 -26(2) . . . . ?
C39 C40 C41 C37 3(2) . . . . ?
C41 C37 C38 C39 -37.3(16) . . . . ?
C42 P3 C15 C16 -127.4(12) . . . . ?
C42 P3 C15 C20 61.1(13) . . . . ?
C42 P3 C37 C38 -174.0(10) . . . . ?
C42 P3 C37 C41 69.5(12) . . . . ?
C42 C43 C44 C45 40(3) . . . . ?
C43 C42 C46 C45 12(2) . . . . ?
C43 C44 C45 C46 -33(3) . . . . ?
C44 C45 C46 C42 13(2) . . . . ?
C46 C42 C43 C44 -33(3) . . . . ?
C91 C19 C20 C15 -1(2) . . . . ?
C91 C19 C20 C29 -174.9(15) . . . . ?
Au2 P6 C66 C67 0.0(13) . . . . ?
Au2 P6 C66 C71 176.9(9) . . . . ?
Au2 P6 C88 C89 53.5(14) . . . . ?
Au2 P6 C88 C92 -63.7(11) . . . . ?
Au2 P6 C93 C94 -60.6(13) . . . . ?
Au2 P6 C93 C97 55.2(11) . . . . ?
Rh2 C50 C51 C52 -63.0(11) . . . . ?
Rh2 C50 C51 C55 118(2) . . . . ?
Rh2 C50 C54 C53 62.4(11) . . . . ?
Rh2 C51 C52 C53 -56.5(10) . . . . ?
Rh2 C51 C52 C58 123.1(13) . . . . ?
Rh2 C51 C55 C56 -93(2) . . . . ?
Rh2 C52 C53 C54 -66.5(10) . . . . ?
Rh2 C52 C58 C57 92.2(18) . . . . ?
Rh2 C53 C54 C50 -63.1(12) . . . . ?
P6 C66 C67 C68 175.9(11) . . . . ?
P6 C66 C67 C72 -3(2) . . . . ?
P6 C66 C71 C70 -173.8(11) . . . . ?
P6 C66 C71 C80 7(2) . . . . ?
P6 C88 C89 C90 -161(2) . . . . ?
P6 C88 C92 C18 163.4(13) . . . . ?
P6 C93 C94 C95 157.0(16) . . . . ?
P6 C93 C97 C96 -160.2(13) . . . . ?
C50 C51 C52 Rh2 58.5(11) . . . . ?
C50 C51 C52 C53 2.0(17) . . . . ?
C50 C51 C52 C58 -178.4(14) . . . . ?
C50 C51 C55 C56 176.2(18) . . . . ?
C51 C50 C54 Rh2 -68.5(12) . . . . ?
C51 C50 C54 C53 -6.1(19) . . . . ?
C51 C52 C53 Rh2 60.8(11) . . . . ?
C51 C52 C53 C54 -5.7(17) . . . . ?
C51 C52 C58 C57 2(2) . . . . ?
C51 C55 C56 C57 1(3) . . . . ?
C52 C51 C55 C56 -2(2) . . . . ?
C52 C53 C54 Rh2 70.5(10) . . . . ?
C52 C53 C54 C50 7.4(18) . . . . ?
C53 C52 C58 C57 -178.1(16) . . . . ?
C54 C50 C51 Rh2 65.4(11) . . . . ?
C54 C50 C51 C52 2.4(19) . . . . ?
C54 C50 C51 C55 -176.2(19) . . . . ?
C55 C51 C52 Rh2 -122.6(16) . . . . ?
C55 C51 C52 C53 -179.1(15) . . . . ?
C55 C51 C52 C58 0(2) . . . . ?
C55 C56 C57 C58 2(3) . . . . ?
C56 C57 C58 C52 -4(3) . . . . ?
C58 C52 C53 Rh2 -118.7(17) . . . . ?
C58 C52 C53 C54 174.8(16) . . . . ?
C66 P6 C88 C89 -176.0(13) . . . . ?
C66 P6 C88 C92 66.9(11) . . . . ?
C66 P6 C93 C94 165.5(12) . . . . ?
C66 P6 C93 C97 -78.7(12) . . . . ?
C66 C67 C68 C69 -1(2) . . . . ?
C66 C67 C72 C73 99.2(18) . . . . ?
C66 C67 C72 C77 -93.6(18) . . . . ?
C66 C71 C80 C81 -100.3(18) . . . . ?
C66 C71 C80 C85 88.6(18) . . . . ?
C67 C66 C71 C70 3(2) . . . . ?
C67 C66 C71 C80 -175.8(14) . . . . ?
C67 C68 C69 C70 1(2) . . . . ?
C67 C72 C73 C74 165.1(14) . . . . ?
C67 C72 C73 C78 -8(2) . . . . ?
C67 C72 C77 C76 -166.5(13) . . . . ?
C67 C72 C77 C79 8(2) . . . . ?
C68 C67 C72 C73 -79.9(17) . . . . ?
C68 C67 C72 C77 87.3(16) . . . . ?
C68 C69 C70 C71 1(3) . . . . ?
C69 C70 C71 C66 -3(2) . . . . ?
C69 C70 C71 C80 176.0(15) . . . . ?
C70 C71 C80 C81 80.7(17) . . . . ?
C70 C71 C80 C85 -90.4(17) . . . . ?
C71 C66 C67 C68 -1(2) . . . . ?
C71 C66 C67 C72 179.9(13) . . . . ?
C71 C80 C81 C82 -176.1(14) . . . . ?
C71 C80 C81 C86 -4(2) . . . . ?
C71 C80 C85 C84 178.3(14) . . . . ?
C71 C80 C85 C87 3(2) . . . . ?
C72 C67 C68 C69 178.0(14) . . . . ?
C72 C73 C74 C75 2(2) . . . . ?
C73 C72 C77 C76 0(2) . . . . ?
C73 C72 C77 C79 175.2(14) . . . . ?
C73 C74 C75 C76 -1(2) . . . . ?
C74 C75 C76 C77 0(2) . . . . ?
C75 C76 C77 C72 1(2) . . . . ?
C75 C76 C77 C79 -174.2(15) . . . . ?
C77 C72 C73 C74 -2(2) . . . . ?
C77 C72 C73 C78 -174.9(14) . . . . ?
C78 C73 C74 C75 175.7(14) . . . . ?
C80 C81 C82 C83 -1(3) . . . . ?
C81 C80 C85 C84 7(2) . . . . ?
C81 C80 C85 C87 -168.5(14) . . . . ?
C81 C82 C83 C84 5(3) . . . . ?
C82 C83 C84 C85 -3(3) . . . . ?
C83 C84 C85 C80 -3(3) . . . . ?
C83 C84 C85 C87 172.6(18) . . . . ?
C85 C80 C81 C82 -5(2) . . . . ?
C85 C80 C81 C86 166.9(14) . . . . ?
C86 C81 C82 C83 -173.2(17) . . . . ?
C88 P6 C66 C67 -121.1(11) . . . . ?
C88 P6 C66 C71 55.9(12) . . . . ?
C88 P6 C93 C94 56.5(14) . . . . ?
C88 P6 C93 C97 172.3(11) . . . . ?
C88 C89 C90 C18 24(4) . . . . ?
C89 C88 C92 C18 37.8(18) . . . . ?
C90 C18 C92 C88 -24(3) . . . . ?
C92 C18 C90 C89 0(4) . . . . ?
C92 C88 C89 C90 -39(3) . . . . ?
C93 P6 C66 C67 125.8(12) . . . . ?
C93 P6 C66 C71 -57.2(13) . . . . ?
C93 P6 C88 C89 -63.9(14) . . . . ?
C93 P6 C88 C92 178.9(10) . . . . ?
C93 C94 C95 C96 -20(2) . . . . ?
C94 C93 C97 C96 -35.9(18) . . . . ?
C94 C95 C96 C97 -2(3) . . . . ?
C95 C96 C97 C93 25(2) . . . . ?
C97 C93 C94 C95 34.1(19) . . . . ?
O1 S1 N1 S2 -31(2) . . . . ?
O1 S1 C48 F1 -71(3) . . . . ?
O1 S1 C48 F2 52(3) . . . . ?
O1 S1 C48 F3 171.0(19) . . . . ?
O2 S1 N1 S2 -160.3(17) . . . . ?
O2 S1 C48 F1 55(3) . . . . ?
O2 S1 C48 F2 179(2) . . . . ?
O2 S1 C48 F3 -63(2) . . . . ?
O3 S2 N1 S1 -30(2) . . . . ?
O3 S2 C49 F4 90(3) . . . . ?
O3 S2 C49 F5 177(2) . . . . ?
O3 S2 C49 F6 -58(4) . . . . ?
O4 S2 N1 S1 115.1(18) . . . . ?
O4 S2 C49 F4 -31(3) . . . . ?
O4 S2 C49 F5 56(2) . . . . ?
O4 S2 C49 F6 -178(4) . . . . ?
N1 S1 C48 F1 163(2) . . . . ?
N1 S1 C48 F2 -73(3) . . . . ?
N1 S1 C48 F3 45(2) . . . . ?
N1 S2 C49 F4 -153(3) . . . . ?
N1 S2 C49 F5 -66(2) . . . . ?
N1 S2 C49 F6 59(4) . . . . ?
C48 S1 N1 S2 92.1(19) . . . . ?
C49 S2 N1 S1 -121(3) . . . . ?
O5 S3 N2 S4 -158.3(14) . . . . ?
O5 S3 C98 F7 65.1(17) . . . . ?
O5 S3 C98 F8 177.6(18) . . . . ?
O5 S3 C98 F9 -53(2) . . . . ?
O6 S3 N2 S4 -18.7(18) . . . . ?
O6 S3 C98 F7 -61.3(18) . . . . ?
O6 S3 C98 F8 51(2) . . . . ?
O6 S3 C98 F9 -179(2) . . . . ?
O7 S4 N2 S3 -147.9(16) . . . . ?
O7 S4 C99 F10 -177.6(19) . . . . ?
O7 S4 C99 F11 -59(2) . . . . ?
O7 S4 C99 F12 63.0(19) . . . . ?
O8 S4 N2 S3 -8(2) . . . . ?
O8 S4 C99 F10 58(2) . . . . ?
O8 S4 C99 F11 176(2) . . . . ?
O8 S4 C99 F12 -62(2) . . . . ?
N2 S3 C98 F7 176.1(15) . . . . ?
N2 S3 C98 F8 -71(2) . . . . ?
N2 S3 C98 F9 58(2) . . . . ?
N2 S4 C99 F10 -68.1(17) . . . . ?
N2 S4 C99 F11 50(2) . . . . ?
N2 S4 C99 F12 172.5(15) . . . . ?
C98 S3 N2 S4 95.1(15) . . . . ?
C99 S4 N2 S3 109.1(14) . . . . ?
C100 C101 C102 C103 -1(3) . . . . ?
C101 C100 C105 C104 -3(3) . . . . ?
C101 C102 C103 C104 0(3) . . . . ?
C102 C103 C104 C105 0(4) . . . . ?
C103 C104 C105 C100 2(4) . . . . ?
C105 C100 C101 C102 3(3) . . . . ?
C106 C107 C108 C109 0(7) . . . . ?
C107 C106 C111 C110 5(6) . . . . ?
C107 C108 C109 C110 -6(7) . . . . ?
C108 C109 C110 C111 10(6) . . . . ?
C109 C110 C111 C106 -10(5) . . . . ?
C111 C106 C107 C108 0(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6865(13)
2 0.3090(12)
3 0.0045(6)
