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#$Date: 2025-04-05 06:21:40 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/76/7717651.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_7717651
loop_
_publ_author_name
'Landrini, Martina'
'Navarro, Miquel'
'Campos, Jesús'
'Rocchigiani, Luca'
_publ_section_title
;
 Enhanced reactivity of cationic Au(μ-H)₂MCp₂
 complexes (M = Mo and W) enabled by bulky tris-biaryl phosphines.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              898
_journal_page_last               902
_journal_paper_doi               10.1039/d4dt03150d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C71 H87 Au B Cl2 F4 Mo P'
_chemical_formula_weight         1421.99
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                99.952(2)
_cell_angle_beta                 102.155(2)
_cell_angle_gamma                104.488(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8085(7)
_cell_length_b                   15.9405(7)
_cell_length_c                   17.4937(10)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.45
_cell_volume                     3283.3(3)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            205478
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_min         2.279
_diffrn_source                   'IuS 3.0 Microfocus Source'
_exptl_absorpt_coefficient_mu    2.580
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' Apex3 v2016.9-0 (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       prism
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.287
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         16288
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0504P)²+10.1766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14069
_reflns_number_total             16288
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03150d2.cif
_cod_data_source_block           jcm02423a_0m_b
_cod_depositor_comments
'Adding full bibliography for 7717648--7717652.cif.'
_cod_database_code               7717651
_shelx_shelxl_version_number     2019/3
_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.
;
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 0.52756(2) 0.25454(2) 0.71177(2) 0.02478(5) Uani 1 1 d . . . . .
Mo1 Mo 0.37391(3) 0.29978(2) 0.60132(2) 0.02331(8) Uani 1 1 d . . . . .
P1 P 0.65976(8) 0.21806(6) 0.79718(6) 0.01820(18) Uani 1 1 d . . . . .
Cl2 Cl 0.8777(4) 0.4980(3) 0.2796(2) 0.1469(15) Uani 1 1 d . . . . .
Cl1 Cl 0.9815(3) 0.5969(4) 0.4399(3) 0.232(3) Uani 1 1 d . . . . .
C1 C 0.6272(3) 0.1902(2) 0.8890(2) 0.0208(7) Uani 1 1 d . . . . .
C21 C 0.6982(3) 0.1193(2) 0.7546(2) 0.0186(7) Uani 1 1 d . . . . .
C41 C 0.7966(3) 0.3046(3) 0.8351(2) 0.0214(7) Uani 1 1 d . . . . .
C2 C 0.5249(3) 0.1334(2) 0.8904(2) 0.0211(7) Uani 1 1 d . . . . .
F1 F 0.1307(4) 0.3604(4) 0.4041(3) 0.0854(14) Uani 1 1 d . . . . .
C22 C 0.7092(3) 0.1004(3) 0.6758(2) 0.0226(7) Uani 1 1 d . . . . .
C26 C 0.7202(3) 0.0626(3) 0.8052(2) 0.0214(7) Uani 1 1 d . . . . .
H26 H 0.712723 0.076384 0.858419 0.026 Uiso 1 1 calc R U . . .
C7 C 0.4225(3) 0.0919(3) 0.8219(3) 0.0245(8) Uani 1 1 d . . . . .
F3 F 0.2737(4) 0.3577(4) 0.3498(3) 0.0866(14) Uani 1 1 d . . . . .
C46 C 0.8908(3) 0.2738(3) 0.8370(3) 0.0255(8) Uani 1 1 d . . . . .
H46 H 0.878986 0.211609 0.819014 0.031 Uiso 1 1 calc R U . . .
C27 C 0.6868(4) 0.1514(3) 0.6135(2) 0.0260(8) Uani 1 1 d . . . . .
C6 C 0.7154(3) 0.2227(3) 0.9594(2) 0.0240(8) Uani 1 1 d . . . . .
H6 H 0.783121 0.262648 0.957514 0.029 Uiso 1 1 calc R U . . .
C48 C 0.6337(4) 0.4187(3) 0.8915(3) 0.0266(8) Uani 1 1 d . . . . .
H48 H 0.617576 0.363897 0.907411 0.032 Uiso 1 1 calc R U . . .
C42 C 0.8129(3) 0.3968(3) 0.8616(3) 0.0269(8) Uani 1 1 d . . . . .
C25 C 0.7523(3) -0.0128(3) 0.7808(3) 0.0240(8) Uani 1 1 d . . . . .
C47 C 0.7260(4) 0.4439(3) 0.8619(3) 0.0266(8) Uani 1 1 d . . . . .
C5 C 0.7094(4) 0.2001(3) 1.0318(2) 0.0259(8) Uani 1 1 d . . . . .
C12 C 0.4208(3) 0.0392(3) 0.7497(3) 0.0294(9) Uani 1 1 d . . . . .
H12 H 0.489258 0.033784 0.739974 0.035 Uiso 1 1 calc R U . . .
F4 F 0.2213(4) 0.4799(3) 0.3672(4) 0.1032(19) Uani 1 1 d . . . . .
C50 C 0.5851(4) 0.5545(3) 0.8768(2) 0.0255(8) Uani 1 1 d . . . . .
C3 C 0.5189(4) 0.1112(3) 0.9640(3) 0.0291(9) Uani 1 1 d . . . . .
H3 H 0.450785 0.072847 0.967006 0.035 Uiso 1 1 calc R U . . .
C32 C 0.7376(4) 0.2415(3) 0.6225(3) 0.0312(9) Uani 1 1 d . . . . .
H32 H 0.786206 0.276448 0.672940 0.037 Uiso 1 1 calc R U . . .
C30 C 0.6479(4) 0.2330(3) 0.4828(3) 0.0329(9) Uani 1 1 d . . . . .
C57 C 0.5133(4) 0.6177(3) 0.8881(3) 0.0292(9) Uani 1 1 d . . . . .
C10 C 0.2181(3) -0.0018(3) 0.7021(3) 0.0281(8) Uani 1 1 d . . . . .
C31 C 0.7180(4) 0.2812(3) 0.5582(3) 0.0360(10) Uani 1 1 d . . . . .
H31 H 0.753553 0.343150 0.565926 0.043 Uiso 1 1 calc R U . . .
C70 C 0.5061(4) 0.4342(3) 0.6099(4) 0.0424(12) Uani 1 1 d . . . . .
H70 H 0.578415 0.438568 0.602310 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3191(4) 0.0974(4) 0.8320(3) 0.0410(12) Uani 1 1 d . . . . .
H8 H 0.316642 0.133721 0.880336 0.049 Uiso 1 1 calc R U . . .
C69 C 0.4097(5) 0.4254(3) 0.5504(3) 0.0389(11) Uani 1 1 d . . . . .
H69 H 0.404724 0.421356 0.494834 0.047 Uiso 1 1 calc R U . . .
C23 C 0.7422(4) 0.0247(3) 0.6523(3) 0.0321(9) Uani 1 1 d . . . . .
H23 H 0.750603 0.010600 0.599389 0.039 Uiso 1 1 calc R U . . .
F2 F 0.1114(5) 0.3596(5) 0.2740(3) 0.118(2) Uani 1 1 d . . . . .
C45 C 1.0002(4) 0.3299(3) 0.8639(3) 0.0312(9) Uani 1 1 d . . . . .
C28 C 0.6169(4) 0.1033(3) 0.5384(3) 0.0354(10) Uani 1 1 d . . . . .
H28 H 0.581473 0.041328 0.530588 0.042 Uiso 1 1 calc R U . . .
C49 C 0.5640(4) 0.4729(3) 0.8982(3) 0.0288(9) Uani 1 1 d . . . . .
H49 H 0.500493 0.453604 0.917771 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6083(4) 0.1431(3) 1.0324(3) 0.0328(9) Uani 1 1 d . . . . .
H4 H 0.600178 0.125455 1.080507 0.039 Uiso 1 1 calc R U . . .
C51 C 0.6764(4) 0.5783(3) 0.8458(3) 0.0328(9) Uani 1 1 d . . . . .
H51 H 0.692171 0.632971 0.829598 0.039 Uiso 1 1 calc R U . . .
C11 C 0.3204(4) -0.0063(3) 0.6907(3) 0.0312(9) Uani 1 1 d . . . . .
H11 H 0.322590 -0.041244 0.641557 0.037 Uiso 1 1 calc R U . . .
C17 C 0.1072(4) -0.0575(3) 0.6400(3) 0.0338(10) Uani 1 1 d . . . . .
C43 C 0.9237(4) 0.4513(3) 0.8917(3) 0.0409(12) Uani 1 1 d . . . . .
H43 H 0.936771 0.513329 0.912034 0.049 Uiso 1 1 calc R U . . .
C16 C 0.8131(4) 0.2328(3) 1.1042(3) 0.0347(10) Uani 1 1 d . . . . .
C24 C 0.7630(4) -0.0308(3) 0.7030(3) 0.0332(9) Uani 1 1 d . . . . .
H24 H 0.784832 -0.081563 0.684129 0.040 Uiso 1 1 calc R U . . .
C68 C 0.3220(5) 0.4235(4) 0.5863(4) 0.0480(14) Uani 1 1 d . . . . .
H68 H 0.247408 0.418678 0.559419 0.058 Uiso 1 1 calc R U . . .
C52 C 0.7454(4) 0.5244(3) 0.8378(3) 0.0338(10) Uani 1 1 d . . . . .
H52 H 0.806596 0.542445 0.815567 0.041 Uiso 1 1 calc R U . . .
C66 C 0.4770(5) 0.4356(3) 0.6827(3) 0.0511(15) Uani 1 1 d . . . . .
H66 H 0.526204 0.439759 0.733029 0.061 Uiso 1 1 calc R U . . .
C58 C 0.3978(4) 0.5692(4) 0.8938(3) 0.0391(11) Uani 1 1 d . . . . .
H58A H 0.405382 0.542183 0.940171 0.059 Uiso 1 1 calc R U . . .
H58B H 0.358690 0.522453 0.844482 0.059 Uiso 1 1 calc R U . . .
H58C H 0.354958 0.611722 0.900569 0.059 Uiso 1 1 calc R U . . .
C9 C 0.2205(4) 0.0518(4) 0.7742(3) 0.0441(13) Uani 1 1 d . . . . .
H9 H 0.152023 0.057286 0.783961 0.053 Uiso 1 1 calc R U . . .
C33 C 0.7770(4) -0.0699(3) 0.8402(3) 0.0328(9) Uani 1 1 d . . . . .
C53 C 1.0962(4) 0.2895(4) 0.8601(4) 0.0431(12) Uani 1 1 d . . . . .
C29 C 0.5972(4) 0.1429(3) 0.4747(3) 0.0364(10) Uani 1 1 d . . . . .
H29 H 0.548123 0.107871 0.424406 0.044 Uiso 1 1 calc R U . . .
C44 C 1.0153(4) 0.4197(3) 0.8933(4) 0.0436(12) Uani 1 1 d . . . . .
H44 H 1.088735 0.459784 0.914717 0.052 Uiso 1 1 calc R U . . .
C37 C 0.6297(8) 0.2775(6) 0.4115(4) 0.0729(12) Uani 1 1 d . U . . .
C60 C 0.5729(5) 0.6897(3) 0.9659(3) 0.0455(13) Uani 1 1 d . . . . .
H60A H 0.529075 0.731362 0.973194 0.068 Uiso 1 1 calc R U . . .
H60B H 0.647213 0.722130 0.962884 0.068 Uiso 1 1 calc R U . . .
H60C H 0.580705 0.661713 1.011664 0.068 Uiso 1 1 calc R U . . .
C19 C 0.0229(4) -0.0040(4) 0.6298(4) 0.0556(16) Uani 1 1 d . . . . .
H19A H 0.000074 0.007925 0.679699 0.083 Uiso 1 1 calc R U . . .
H19B H -0.042905 -0.038503 0.585455 0.083 Uiso 1 1 calc R U . . .
H19C H 0.057702 0.052562 0.617856 0.083 Uiso 1 1 calc R U . . .
C59 C 0.4970(5) 0.6618(4) 0.8171(3) 0.0413(11) Uani 1 1 d . . . . .
H59A H 0.459219 0.615712 0.767144 0.062 Uiso 1 1 calc R U . . .
H59B H 0.570002 0.696175 0.813463 0.062 Uiso 1 1 calc R U . . .
H59C H 0.451219 0.701760 0.825381 0.062 Uiso 1 1 calc R U . . .
C61 C 0.3106(7) 0.1488(4) 0.5665(5) 0.079(2) Uani 1 1 d . U . . .
H61 H 0.348057 0.114828 0.595479 0.095 Uiso 1 1 calc R U . . .
C34 C 0.7816(5) -0.1612(3) 0.7982(4) 0.0445(12) Uani 1 1 d . . . . .
H34A H 0.709159 -0.194053 0.759753 0.067 Uiso 1 1 calc R U . . .
H34B H 0.798613 -0.195047 0.838459 0.067 Uiso 1 1 calc R U . . .
H34C H 0.840042 -0.152741 0.769546 0.067 Uiso 1 1 calc R U . . .
C13 C 0.7807(5) 0.2437(5) 1.1832(3) 0.0509(14) Uani 1 1 d . . . . .
H13A H 0.738436 0.185392 1.188211 0.076 Uiso 1 1 calc R U . . .
H13B H 0.734408 0.284127 1.184283 0.076 Uiso 1 1 calc R U . . .
H13C H 0.848476 0.268511 1.228133 0.076 Uiso 1 1 calc R U . . .
C63 C 0.2635(6) 0.2216(4) 0.4753(4) 0.0614(17) Uani 1 1 d . U . . .
H63 H 0.262990 0.246962 0.429960 0.074 Uiso 1 1 calc R U . . .
C67 C 0.3626(6) 0.4298(4) 0.6690(4) 0.0574(16) Uani 1 1 d . . . . .
H67 H 0.321024 0.430078 0.708046 0.069 Uiso 1 1 calc R U . . .
C62 C 0.3306(6) 0.1744(4) 0.4997(4) 0.0636(17) Uani 1 1 d . U . . .
H62 H 0.384710 0.160591 0.474110 0.076 Uiso 1 1 calc R U . . .
C64 C 0.1971(5) 0.2281(5) 0.5238(6) 0.079(2) Uani 1 1 d . U . . .
H64 H 0.141813 0.258421 0.518480 0.094 Uiso 1 1 calc R U . . .
C18 C 0.0563(5) -0.1379(4) 0.6707(4) 0.0598(18) Uani 1 1 d . . . . .
H18A H 0.106778 -0.174944 0.675226 0.090 Uiso 1 1 calc R U . . .
H18B H -0.015934 -0.172959 0.633001 0.090 Uiso 1 1 calc R U . . .
H18C H 0.045168 -0.117340 0.723730 0.090 Uiso 1 1 calc R U . . .
C14 C 0.8766(6) 0.1636(6) 1.1002(4) 0.075(2) Uani 1 1 d . . . . .
H14A H 0.941625 0.181920 1.147084 0.113 Uiso 1 1 calc R U . . .
H14B H 0.901657 0.158742 1.050833 0.113 Uiso 1 1 calc R U . . .
H14C H 0.827172 0.105571 1.099994 0.113 Uiso 1 1 calc R U . . .
C36 C 0.8919(6) -0.0209(4) 0.8996(4) 0.064(2) Uani 1 1 d . . . . .
H36A H 0.950151 -0.018020 0.870935 0.097 Uiso 1 1 calc R U . . .
H36B H 0.905334 -0.053041 0.941889 0.097 Uiso 1 1 calc R U . . .
H36C H 0.893468 0.039758 0.924033 0.097 Uiso 1 1 calc R U . . .
C15 C 0.8904(6) 0.3230(5) 1.1037(4) 0.070(2) Uani 1 1 d . . . . .
H15A H 0.847567 0.365862 1.099625 0.105 Uiso 1 1 calc R U . . .
H15B H 0.922161 0.316000 1.057522 0.105 Uiso 1 1 calc R U . . .
H15C H 0.951003 0.344971 1.153628 0.105 Uiso 1 1 calc R U . . .
C35 C 0.6861(7) -0.0862(4) 0.8853(4) 0.0593(18) Uani 1 1 d . . . . .
H35A H 0.688745 -0.029447 0.919068 0.089 Uiso 1 1 calc R U . . .
H35B H 0.698939 -0.127458 0.919194 0.089 Uiso 1 1 calc R U . . .
H35C H 0.612558 -0.112041 0.846294 0.089 Uiso 1 1 calc R U . . .
C20 C 0.1236(5) -0.0889(5) 0.5577(4) 0.0574(16) Uani 1 1 d . . . . .
H20A H 0.158207 -0.037184 0.538741 0.086 Uiso 1 1 calc R U . . .
H20B H 0.050862 -0.122326 0.519770 0.086 Uiso 1 1 calc R U . . .
H20C H 0.172186 -0.127580 0.561346 0.086 Uiso 1 1 calc R U . . .
C56 C 1.2082(4) 0.3607(4) 0.8848(5) 0.065(2) Uani 1 1 d . . . . .
H56A H 1.207018 0.402563 0.849822 0.097 Uiso 1 1 calc R U . . .
H56B H 1.267170 0.332816 0.879611 0.097 Uiso 1 1 calc R U . . .
H56C H 1.222823 0.392957 0.940792 0.097 Uiso 1 1 calc R U . . .
C54 C 1.0775(6) 0.2379(6) 0.7734(5) 0.076(2) Uani 1 1 d . . . . .
H54A H 1.008315 0.188205 0.757944 0.113 Uiso 1 1 calc R U . . .
H54B H 1.140719 0.214702 0.769747 0.113 Uiso 1 1 calc R U . . .
H54C H 1.071548 0.277958 0.737089 0.113 Uiso 1 1 calc R U . . .
C55 C 1.0982(5) 0.2260(5) 0.9155(5) 0.067(2) Uani 1 1 d . . . . .
H55A H 1.103553 0.257562 0.970112 0.100 Uiso 1 1 calc R U . . .
H55B H 1.162931 0.203629 0.916048 0.100 Uiso 1 1 calc R U . . .
H55C H 1.029347 0.175752 0.896011 0.100 Uiso 1 1 calc R U . . .
B1 B 0.1837(6) 0.3893(5) 0.3484(4) 0.0511(16) Uani 1 1 d . . . . .
C65 C 0.2227(8) 0.1820(7) 0.5855(5) 0.106(3) Uani 1 1 d . U . . .
H65 H 0.189430 0.175127 0.628539 0.127 Uiso 1 1 calc R U . . .
C39 C 0.5592(8) 0.2081(6) 0.3333(5) 0.0805(14) Uani 1 1 d . U . . .
H39A H 0.545427 0.238465 0.289652 0.121 Uiso 1 1 calc R U . . .
H39B H 0.487620 0.176229 0.341028 0.121 Uiso 1 1 calc R U . . .
H39C H 0.599602 0.165549 0.319260 0.121 Uiso 1 1 calc R U . . .
C38 C 0.7386(8) 0.3159(6) 0.3948(5) 0.0820(14) Uani 1 1 d . U . . .
H38A H 0.776378 0.269852 0.387750 0.123 Uiso 1 1 calc R U . . .
H38B H 0.785598 0.365544 0.440110 0.123 Uiso 1 1 calc R U . . .
H38C H 0.725462 0.337636 0.345634 0.123 Uiso 1 1 calc R U . . .
C71 C 0.9851(8) 0.5177(10) 0.3612(8) 0.137(5) Uani 1 1 d . . . . .
H71A H 1.056367 0.537893 0.346741 0.165 Uiso 1 1 calc R U . . .
H71B H 0.982774 0.461429 0.378469 0.165 Uiso 1 1 calc R U . . .
C40 C 0.5695(8) 0.3427(6) 0.4260(5) 0.0783(13) Uani 1 1 d . U . . .
H40A H 0.561092 0.371483 0.380848 0.117 Uiso 1 1 calc R U . . .
H40B H 0.611614 0.387856 0.475840 0.117 Uiso 1 1 calc R U . . .
H40C H 0.495455 0.312476 0.430991 0.117 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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Mo1 176.67(3) . . ?
C67 Mo1 C65 113.6(4) . . ?
C67 Mo1 C61 148.6(3) . . ?
C65 Mo1 C61 36.9(4) . . ?
C67 Mo1 C64 104.3(3) . . ?
C65 Mo1 C64 36.9(4) . . ?
C61 Mo1 C64 59.5(3) . . ?
C67 Mo1 C68 36.2(2) . . ?
C65 Mo1 C68 110.9(4) . . ?
C61 Mo1 C68 142.4(3) . . ?
C64 Mo1 C68 83.0(3) . . ?
C67 Mo1 C66 36.3(2) . . ?
C65 Mo1 C66 143.3(3) . . ?
C61 Mo1 C66 155.4(2) . . ?
C64 Mo1 C66 139.9(3) . . ?
C68 Mo1 C66 59.6(2) . . ?
C67 Mo1 C62 158.7(3) . . ?
C65 Mo1 C62 59.2(3) . . ?
C61 Mo1 C62 34.5(3) . . ?
C64 Mo1 C62 57.0(3) . . ?
C68 Mo1 C62 124.2(3) . . ?
C66 Mo1 C62 157.3(3) . . ?
C67 Mo1 C63 125.0(3) . . ?
C65 Mo1 C63 59.1(3) . . ?
C61 Mo1 C63 57.7(2) . . ?
C64 Mo1 C63 33.9(3) . . ?
C68 Mo1 C63 91.5(2) . . ?
C66 Mo1 C63 146.6(2) . . ?
C62 Mo1 C63 33.7(3) . . ?
C67 Mo1 C69 59.7(2) . . ?
C65 Mo1 C69 135.7(4) . . ?
C61 Mo1 C69 143.7(2) . . ?
C64 Mo1 C69 99.3(3) . . ?
C68 Mo1 C69 35.4(2) . . ?
C66 Mo1 C69 58.9(2) . . ?
C62 Mo1 C69 109.7(3) . . ?
C63 Mo1 C69 87.9(2) . . ?
C67 Mo1 C70 59.6(2) . . ?
C65 Mo1 C70 169.7(4) . . ?
C61 Mo1 C70 151.3(3) . . ?
C64 Mo1 C70 134.3(3) . . ?
C68 Mo1 C70 58.8(2) . . ?
C66 Mo1 C70 35.3(2) . . ?
C62 Mo1 C70 123.9(3) . . ?
C63 Mo1 C70 117.0(2) . . ?
C69 Mo1 C70 34.97(18) . . ?
C67 Mo1 Au1 103.98(19) . . ?
C65 Mo1 Au1 98.4(3) . . ?
C61 Mo1 Au1 77.97(17) . . ?
C64 Mo1 Au1 134.3(2) . . ?
C68 Mo1 Au1 137.34(15) . . ?
C66 Mo1 Au1 78.24(15) . . ?
C62 Mo1 Au1 97.13(19) . . ?
C63 Mo1 Au1 130.68(18) . . ?
C69 Mo1 Au1 125.88(13) . . ?
C70 Mo1 Au1 91.07(13) . . ?
C1 P1 C41 103.74(18) . . ?
C1 P1 C21 101.25(17) . . ?
C41 P1 C21 102.20(17) . . ?
C1 P1 Au1 117.26(13) . . ?
C41 P1 Au1 114.67(13) . . ?
C21 P1 Au1 115.63(12) . . ?
C6 C1 C2 119.6(4) . . ?
C6 C1 P1 116.1(3) . . ?
C2 C1 P1 124.1(3) . . ?
C22 C21 C26 119.4(3) . . ?
C22 C21 P1 123.1(3) . . ?
C26 C21 P1 117.5(3) . . ?
C46 C41 C42 118.9(4) . . ?
C46 C41 P1 115.7(3) . . ?
C42 C41 P1 125.4(3) . . ?
C1 C2 C3 116.4(4) . . ?
C1 C2 C7 127.3(4) . . ?
C3 C2 C7 116.2(4) . . ?
C23 C22 C21 116.9(4) . . ?
C23 C22 C27 116.3(4) . . ?
C21 C22 C27 126.8(4) . . ?
C25 C26 C21 123.1(4) . . ?
C25 C26 H26 118.5 . . ?
C21 C26 H26 118.5 . . ?
C12 C7 C8 116.2(4) . . ?
C12 C7 C2 123.8(4) . . ?
C8 C7 C2 119.7(4) . . ?
C45 C46 C41 123.3(4) . . ?
C45 C46 H46 118.3 . . ?
C41 C46 H46 118.3 . . ?
C32 C27 C28 117.4(4) . . ?
C32 C27 C22 125.1(4) . . ?
C28 C27 C22 117.3(4) . . ?
C5 C6 C1 123.8(4) . . ?
C5 C6 H6 118.1 . . ?
C1 C6 H6 118.1 . . ?
C47 C48 C49 120.9(4) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C43 C42 C41 116.7(4) . . ?
C43 C42 C47 115.4(4) . . ?
C41 C42 C47 127.9(4) . . ?
C24 C25 C26 117.1(4) . . ?
C24 C25 C33 123.1(4) . . ?
C26 C25 C33 119.8(4) . . ?
C48 C47 C52 117.6(4) . . ?
C48 C47 C42 125.0(4) . . ?
C52 C47 C42 117.1(4) . . ?
C6 C5 C4 116.3(4) . . ?
C6 C5 C16 120.4(4) . . ?
C4 C5 C16 123.3(4) . . ?
C7 C12 C11 121.5(4) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C51 C50 C49 116.9(4) . . ?
C51 C50 C57 120.4(4) . . ?
C49 C50 C57 122.6(4) . . ?
C4 C3 C2 122.8(4) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C27 C32 C31 120.6(4) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C29 C30 C31 116.8(4) . . ?
C29 C30 C37 121.8(5) . . ?
C31 C30 C37 121.4(5) . . ?
C58 C57 C60 108.5(4) . . ?
C58 C57 C59 107.5(4) . . ?
C60 C57 C59 109.4(4) . . ?
C58 C57 C50 112.2(4) . . ?
C60 C57 C50 108.6(4) . . ?
C59 C57 C50 110.7(4) . . ?
C11 C10 C9 116.4(4) . . ?
C11 C10 C17 121.7(4) . . ?
C9 C10 C17 121.8(4) . . ?
C32 C31 C30 122.0(4) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C69 C70 C66 107.6(5) . . ?
C69 C70 Mo1 71.6(3) . . ?
C66 C70 Mo1 70.0(3) . . ?
C69 C70 H70 126.2 . . ?
C66 C70 H70 126.2 . . ?
Mo1 C70 H70 123.9 . . ?
C9 C8 C7 122.1(4) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C70 C69 C68 108.4(5) . . ?
C70 C69 Mo1 73.4(3) . . ?
C68 C69 Mo1 70.7(3) . . ?
C70 C69 H69 125.8 . . ?
C68 C69 H69 125.8 . . ?
Mo1 C69 H69 121.8 . . ?
C24 C23 C22 122.9(4) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C44 C45 C46 117.2(4) . . ?
C44 C45 C53 124.0(4) . . ?
C46 C45 C53 118.8(4) . . ?
C29 C28 C27 121.9(4) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C50 C49 C48 121.7(4) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C3 C4 C5 121.2(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C50 C51 C52 121.9(4) . . ?
C50 C51 H51 119.1 . . ?
C52 C51 H51 119.1 . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C20 C17 C18 109.6(5) . . ?
C20 C17 C19 107.5(5) . . ?
C18 C17 C19 107.7(5) . . ?
C20 C17 C10 112.2(4) . . ?
C18 C17 C10 108.3(4) . . ?
C19 C17 C10 111.5(4) . . ?
C44 C43 C42 123.5(4) . . ?
C44 C43 H43 118.3 . . ?
C42 C43 H43 118.3 . . ?
C13 C16 C14 109.0(5) . . ?
C13 C16 C15 107.5(5) . . ?
C14 C16 C15 109.2(6) . . ?
C13 C16 C5 111.4(4) . . ?
C14 C16 C5 108.0(4) . . ?
C15 C16 C5 111.7(4) . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C69 C68 C67 108.6(5) . . ?
C69 C68 Mo1 73.9(3) . . ?
C67 C68 Mo1 71.3(3) . . ?
C69 C68 H68 125.7 . . ?
C67 C68 H68 125.7 . . ?
Mo1 C68 H68 120.8 . . ?
C51 C52 C47 120.9(4) . . ?
C51 C52 H52 119.5 . . ?
C47 C52 H52 119.5 . . ?
C70 C66 C67 108.8(5) . . ?
C70 C66 Mo1 74.7(3) . . ?
C67 C66 Mo1 71.2(3) . . ?
C70 C66 H66 125.6 . . ?
C67 C66 H66 125.6 . . ?
Mo1 C66 H66 120.2 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C8 C9 C10 122.0(4) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C35 C33 C25 110.3(4) . . ?
C35 C33 C34 107.7(4) . . ?
C25 C33 C34 112.3(4) . . ?
C35 C33 C36 110.5(5) . . ?
C25 C33 C36 108.3(4) . . ?
C34 C33 C36 107.7(5) . . ?
C56 C53 C55 109.0(5) . . ?
C56 C53 C45 111.6(4) . . ?
C55 C53 C45 109.6(5) . . ?
C56 C53 C54 108.3(6) . . ?
C55 C53 C54 109.3(6) . . ?
C45 C53 C54 108.9(5) . . ?
C28 C29 C30 121.3(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C43 C44 C45 120.3(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C40 C37 C38 113.1(7) . . ?
C40 C37 C39 107.0(7) . . ?
C38 C37 C39 104.6(7) . . ?
C40 C37 C30 110.9(6) . . ?
C38 C37 C30 110.0(6) . . ?
C39 C37 C30 111.1(6) . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 C61 C65 107.7(7) . . ?
C62 C61 Mo1 73.9(3) . . ?
C65 C61 Mo1 71.5(4) . . ?
C62 C61 H61 126.1 . . ?
C65 C61 H61 126.1 . . ?
Mo1 C61 H61 120.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C16 C13 H13A 109.5 . . ?
C16 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C16 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C64 C63 C62 109.9(7) . . ?
C64 C63 Mo1 72.0(4) . . ?
C62 C63 Mo1 73.1(3) . . ?
C64 C63 H63 125.0 . . ?
C62 C63 H63 125.0 . . ?
Mo1 C63 H63 121.5 . . ?
C68 C67 C66 106.6(5) . . ?
C68 C67 Mo1 72.4(3) . . ?
C66 C67 Mo1 72.5(3) . . ?
C68 C67 H67 126.7 . . ?
C66 C67 H67 126.7 . . ?
Mo1 C67 H67 120.2 . . ?
C63 C62 C61 110.1(8) . . ?
C63 C62 Mo1 73.2(4) . . ?
C61 C62 Mo1 71.6(4) . . ?
C63 C62 H62 124.9 . . ?
C61 C62 H62 124.9 . . ?
Mo1 C62 H62 121.9 . . ?
C63 C64 C65 108.9(7) . . ?
C63 C64 Mo1 74.1(4) . . ?
C65 C64 Mo1 71.4(4) . . ?
C63 C64 H64 125.6 . . ?
C65 C64 H64 125.6 . . ?
Mo1 C64 H64 120.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
F2 B1 F4 109.6(6) . . ?
F2 B1 F3 109.9(7) . . ?
F4 B1 F3 108.2(6) . . ?
F2 B1 F1 109.7(6) . . ?
F4 B1 F1 110.0(7) . . ?
F3 B1 F1 109.4(5) . . ?
C61 C65 C64 103.4(7) . . ?
C61 C65 Mo1 71.6(4) . . ?
C64 C65 Mo1 71.7(4) . . ?
C61 C65 H65 128.3 . . ?
C64 C65 H65 128.3 . . ?
Mo1 C65 H65 120.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Cl2 C71 Cl1 112.3(6) . . ?
Cl2 C71 H71A 109.1 . . ?
Cl1 C71 H71A 109.1 . . ?
Cl2 C71 H71B 109.1 . . ?
Cl1 C71 H71B 109.1 . . ?
H71A C71 H71B 107.9 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2725(10) . ?
Au1 Mo1 2.7780(4) . ?
Mo1 C67 2.257(6) . ?
Mo1 C65 2.264(7) . ?
Mo1 C61 2.266(6) . ?
Mo1 C64 2.269(6) . ?
Mo1 C68 2.271(5) . ?
Mo1 C66 2.274(5) . ?
Mo1 C62 2.294(6) . ?
Mo1 C63 2.295(5) . ?
Mo1 C69 2.312(5) . ?
Mo1 C70 2.335(5) . ?
P1 C1 1.841(4) . ?
P1 C41 1.844(4) . ?
P1 C21 1.848(4) . ?
Cl2 C71 1.682(12) . ?
Cl1 C71 1.717(12) . ?
C1 C6 1.400(5) . ?
C1 C2 1.402(5) . ?
C21 C22 1.403(5) . ?
C21 C26 1.406(5) . ?
C41 C46 1.408(5) . ?
C41 C42 1.409(6) . ?
C2 C3 1.405(6) . ?
C2 C7 1.491(5) . ?
F1 B1 1.378(8) . ?
C22 C23 1.399(6) . ?
C22 C27 1.491(6) . ?
C26 C25 1.392(5) . ?
C26 H26 0.9500 . ?
C7 C12 1.383(6) . ?
C7 C8 1.394(6) . ?
F3 B1 1.368(9) . ?
C46 C45 1.391(6) . ?
C46 H46 0.9500 . ?
C27 C32 1.387(6) . ?
C27 C28 1.389(6) . ?
C6 C5 1.386(6) . ?
C6 H6 0.9500 . ?
C48 C47 1.385(6) . ?
C48 C49 1.398(6) . ?
C48 H48 0.9500 . ?
C42 C43 1.398(6) . ?
C42 C47 1.491(6) . ?
C25 C24 1.385(6) . ?
C25 C33 1.531(6) . ?
C47 C52 1.399(6) . ?
C5 C4 1.387(6) . ?
C5 C16 1.536(6) . ?
C12 C11 1.401(6) . ?
C12 H12 0.9500 . ?
F4 B1 1.359(9) . ?
C50 C51 1.386(6) . ?
C50 C49 1.392(6) . ?
C50 C57 1.539(6) . ?
C3 C4 1.387(6) . ?
C3 H3 0.9500 . ?
C32 C31 1.391(6) . ?
C32 H32 0.9500 . ?
C30 C29 1.389(7) . ?
C30 C31 1.394(7) . ?
C30 C37 1.541(7) . ?
C57 C58 1.521(7) . ?
C57 C60 1.530(6) . ?
C57 C59 1.531(6) . ?
C10 C11 1.383(6) . ?
C10 C9 1.386(7) . ?
C10 C17 1.539(6) . ?
C31 H31 0.9500 . ?
C70 C69 1.396(7) . ?
C70 C66 1.398(9) . ?
C70 H70 0.9500 . ?
C8 C9 1.377(7) . ?
C8 H8 0.9500 . ?
C69 C68 1.394(8) . ?
C69 H69 0.9500 . ?
C23 C24 1.389(6) . ?
C23 H23 0.9500 . ?
F2 B1 1.354(8) . ?
C45 C44 1.384(7) . ?
C45 C53 1.532(6) . ?
C28 C29 1.382(6) . ?
C28 H28 0.9500 . ?
C49 H49 0.9500 . ?
C4 H4 0.9500 . ?
C51 C52 1.389(6) . ?
C51 H51 0.9500 . ?
C11 H11 0.9500 . ?
C17 C20 1.517(8) . ?
C17 C18 1.524(7) . ?
C17 C19 1.535(7) . ?
C43 C44 1.385(7) . ?
C43 H43 0.9500 . ?
C16 C13 1.518(7) . ?
C16 C14 1.526(8) . ?
C16 C15 1.531(8) . ?
C24 H24 0.9500 . ?
C68 C67 1.408(9) . ?
C68 H68 0.9500 . ?
C52 H52 0.9500 . ?
C66 C67 1.411(9) . ?
C66 H66 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C9 H9 0.9500 . ?
C33 C35 1.532(8) . ?
C33 C34 1.534(6) . ?
C33 C36 1.535(8) . ?
C53 C56 1.513(7) . ?
C53 C55 1.518(9) . ?
C53 C54 1.533(10) . ?
C29 H29 0.9500 . ?
C44 H44 0.9500 . ?
C37 C40 1.460(11) . ?
C37 C38 1.487(12) . ?
C37 C39 1.539(12) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 C62 1.354(11) . ?
C61 C65 1.433(14) . ?
C61 H61 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C63 C64 1.330(11) . ?
C63 C62 1.331(10) . ?
C63 H63 0.9500 . ?
C67 H67 0.9500 . ?
C62 H62 0.9500 . ?
C64 C65 1.434(14) . ?
C64 H64 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C65 H65 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
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
C41 P1 C1 C6 -12.5(3) . . . . ?
C21 P1 C1 C6 93.2(3) . . . . ?
Au1 P1 C1 C6 -140.1(3) . . . . ?
C41 P1 C1 C2 173.1(3) . . . . ?
C21 P1 C1 C2 -81.2(3) . . . . ?
Au1 P1 C1 C2 45.5(4) . . . . ?
C1 P1 C21 C22 167.2(3) . . . . ?
C41 P1 C21 C22 -85.9(3) . . . . ?
Au1 P1 C21 C22 39.4(4) . . . . ?
C1 P1 C21 C26 -14.7(3) . . . . ?
C41 P1 C21 C26 92.2(3) . . . . ?
Au1 P1 C21 C26 -142.5(3) . . . . ?
C1 P1 C41 C46 93.7(3) . . . . ?
C21 P1 C41 C46 -11.3(3) . . . . ?
Au1 P1 C41 C46 -137.2(3) . . . . ?
C1 P1 C41 C42 -86.2(4) . . . . ?
C21 P1 C41 C42 168.8(4) . . . . ?
Au1 P1 C41 C42 42.9(4) . . . . ?
C6 C1 C2 C3 -1.4(5) . . . . ?
P1 C1 C2 C3 172.8(3) . . . . ?
C6 C1 C2 C7 -179.5(4) . . . . ?
P1 C1 C2 C7 -5.3(6) . . . . ?
C26 C21 C22 C23 0.0(6) . . . . ?
P1 C21 C22 C23 178.1(3) . . . . ?
C26 C21 C22 C27 178.4(4) . . . . ?
P1 C21 C22 C27 -3.5(6) . . . . ?
C22 C21 C26 C25 -0.3(6) . . . . ?
P1 C21 C26 C25 -178.5(3) . . . . ?
C1 C2 C7 C12 55.9(6) . . . . ?
C3 C2 C7 C12 -122.2(5) . . . . ?
C1 C2 C7 C8 -131.0(5) . . . . ?
C3 C2 C7 C8 50.9(6) . . . . ?
C42 C41 C46 C45 0.0(7) . . . . ?
P1 C41 C46 C45 -179.9(4) . . . . ?
C23 C22 C27 C32 -124.6(5) . . . . ?
C21 C22 C27 C32 57.0(6) . . . . ?
C23 C22 C27 C28 49.7(6) . . . . ?
C21 C22 C27 C28 -128.7(5) . . . . ?
C2 C1 C6 C5 2.0(6) . . . . ?
P1 C1 C6 C5 -172.6(3) . . . . ?
C46 C41 C42 C43 -2.7(6) . . . . ?
P1 C41 C42 C43 177.2(4) . . . . ?
C46 C41 C42 C47 177.5(4) . . . . ?
P1 C41 C42 C47 -2.6(7) . . . . ?
C21 C26 C25 C24 0.3(6) . . . . ?
C21 C26 C25 C33 178.8(4) . . . . ?
C49 C48 C47 C52 -1.2(7) . . . . ?
C49 C48 C47 C42 172.2(4) . . . . ?
C43 C42 C47 C48 -131.1(5) . . . . ?
C41 C42 C47 C48 48.7(7) . . . . ?
C43 C42 C47 C52 42.3(6) . . . . ?
C41 C42 C47 C52 -137.9(5) . . . . ?
C1 C6 C5 C4 -1.2(6) . . . . ?
C1 C6 C5 C16 175.0(4) . . . . ?
C8 C7 C12 C11 -0.5(7) . . . . ?
C2 C7 C12 C11 172.8(4) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C7 C2 C3 C4 178.4(4) . . . . ?
C28 C27 C32 C31 0.2(7) . . . . ?
C22 C27 C32 C31 174.5(4) . . . . ?
C51 C50 C57 C58 159.8(4) . . . . ?
C49 C50 C57 C58 -21.4(6) . . . . ?
C51 C50 C57 C60 -80.3(5) . . . . ?
C49 C50 C57 C60 98.4(5) . . . . ?
C51 C50 C57 C59 39.8(6) . . . . ?
C49 C50 C57 C59 -141.5(4) . . . . ?
C27 C32 C31 C30 -0.3(8) . . . . ?
C29 C30 C31 C32 0.5(7) . . . . ?
C37 C30 C31 C32 -178.2(5) . . . . ?
C12 C7 C8 C9 1.1(8) . . . . ?
C2 C7 C8 C9 -172.5(5) . . . . ?
C66 C70 C69 C68 1.4(6) . . . . ?
Mo1 C70 C69 C68 62.5(3) . . . . ?
C66 C70 C69 Mo1 -61.0(3) . . . . ?
C21 C22 C23 C24 0.3(7) . . . . ?
C27 C22 C23 C24 -178.2(4) . . . . ?
C41 C46 C45 C44 2.9(7) . . . . ?
C41 C46 C45 C53 -177.5(4) . . . . ?
C32 C27 C28 C29 -0.4(7) . . . . ?
C22 C27 C28 C29 -175.1(5) . . . . ?
C51 C50 C49 C48 2.3(7) . . . . ?
C57 C50 C49 C48 -176.5(4) . . . . ?
C47 C48 C49 C50 -1.1(7) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C6 C5 C4 C3 -0.2(7) . . . . ?
C16 C5 C4 C3 -176.2(4) . . . . ?
C49 C50 C51 C52 -1.3(7) . . . . ?
C57 C50 C51 C52 177.5(4) . . . . ?
C9 C10 C11 C12 1.5(7) . . . . ?
C17 C10 C11 C12 -175.2(4) . . . . ?
C7 C12 C11 C10 -0.8(7) . . . . ?
C11 C10 C17 C20 -20.0(6) . . . . ?
C9 C10 C17 C20 163.5(5) . . . . ?
C11 C10 C17 C18 101.1(6) . . . . ?
C9 C10 C17 C18 -75.4(6) . . . . ?
C11 C10 C17 C19 -140.6(5) . . . . ?
C9 C10 C17 C19 42.9(7) . . . . ?
C41 C42 C43 C44 2.6(8) . . . . ?
C47 C42 C43 C44 -177.6(5) . . . . ?
C6 C5 C16 C13 150.8(5) . . . . ?
C4 C5 C16 C13 -33.3(6) . . . . ?
C6 C5 C16 C14 -89.6(6) . . . . ?
C4 C5 C16 C14 86.4(6) . . . . ?
C6 C5 C16 C15 30.6(7) . . . . ?
C4 C5 C16 C15 -153.5(5) . . . . ?
C26 C25 C24 C23 0.0(7) . . . . ?
C33 C25 C24 C23 -178.4(4) . . . . ?
C22 C23 C24 C25 -0.3(8) . . . . ?
C70 C69 C68 C67 -0.9(6) . . . . ?
Mo1 C69 C68 C67 63.3(4) . . . . ?
C70 C69 C68 Mo1 -64.2(3) . . . . ?
C50 C51 C52 C47 -0.9(8) . . . . ?
C48 C47 C52 C51 2.1(7) . . . . ?
C42 C47 C52 C51 -171.8(4) . . . . ?
C69 C70 C66 C67 -1.4(6) . . . . ?
Mo1 C70 C66 C67 -63.5(4) . . . . ?
C69 C70 C66 Mo1 62.1(3) . . . . ?
C7 C8 C9 C10 -0.5(9) . . . . ?
C11 C10 C9 C8 -0.8(8) . . . . ?
C17 C10 C9 C8 175.9(5) . . . . ?
C24 C25 C33 C35 -136.4(5) . . . . ?
C26 C25 C33 C35 45.3(6) . . . . ?
C24 C25 C33 C34 -16.2(6) . . . . ?
C26 C25 C33 C34 165.4(4) . . . . ?
C24 C25 C33 C36 102.5(6) . . . . ?
C26 C25 C33 C36 -75.8(6) . . . . ?
C44 C45 C53 C56 -5.5(8) . . . . ?
C46 C45 C53 C56 175.0(5) . . . . ?
C44 C45 C53 C55 115.4(6) . . . . ?
C46 C45 C53 C55 -64.1(7) . . . . ?
C44 C45 C53 C54 -125.0(6) . . . . ?
C46 C45 C53 C54 55.4(7) . . . . ?
C27 C28 C29 C30 0.7(8) . . . . ?
C31 C30 C29 C28 -0.7(8) . . . . ?
C37 C30 C29 C28 178.0(6) . . . . ?
C42 C43 C44 C45 0.3(9) . . . . ?
C46 C45 C44 C43 -3.0(8) . . . . ?
C53 C45 C44 C43 177.4(6) . . . . ?
C29 C30 C37 C40 114.1(8) . . . . ?
C31 C30 C37 C40 -67.3(9) . . . . ?
C29 C30 C37 C38 -120.1(7) . . . . ?
C31 C30 C37 C38 58.6(8) . . . . ?
C29 C30 C37 C39 -4.8(9) . . . . ?
C31 C30 C37 C39 173.9(6) . . . . ?
C69 C68 C67 C66 0.0(6) . . . . ?
Mo1 C68 C67 C66 65.0(4) . . . . ?
C69 C68 C67 Mo1 -65.0(4) . . . . ?
C70 C66 C67 C68 0.9(6) . . . . ?
Mo1 C66 C67 C68 -64.9(4) . . . . ?
C70 C66 C67 Mo1 65.8(4) . . . . ?
C64 C63 C62 C61 -0.5(7) . . . . ?
Mo1 C63 C62 C61 62.5(4) . . . . ?
C64 C63 C62 Mo1 -63.0(5) . . . . ?
C65 C61 C62 C63 0.5(7) . . . . ?
Mo1 C61 C62 C63 -63.5(4) . . . . ?
C65 C61 C62 Mo1 64.0(5) . . . . ?
C62 C63 C64 C65 0.3(7) . . . . ?
Mo1 C63 C64 C65 -63.4(5) . . . . ?
C62 C63 C64 Mo1 63.7(4) . . . . ?
C62 C61 C65 C64 -0.3(7) . . . . ?
Mo1 C61 C65 C64 65.3(5) . . . . ?
C62 C61 C65 Mo1 -65.6(4) . . . . ?
C63 C64 C65 C61 0.0(7) . . . . ?
Mo1 C64 C65 C61 -65.2(4) . . . . ?
C63 C64 C65 Mo1 65.2(5) . . . . ?
