#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:07:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179827 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/23/7012305.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_7012305
loop_
_publ_author_name
'Wang, Mei'
'Miguel, Daniel'
'López, Eva M.'
'Pérez, Julio'
'Riera, Víctor'
'Bois, Claudette'
'Jeannin, Yves'
_publ_section_title
;
 Synthesis of asymmetric heterotrimetallic gold clusters containing Mo,
 W, and Mn
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              961
_journal_paper_doi               10.1039/b209842c
_journal_year                    2003
_chemical_formula_sum            'C45 H53 Au Mo2 O5 P2 S2'
_chemical_formula_weight         1188.78
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.635(2)
_cell_angle_beta                 111.3350(10)
_cell_angle_gamma                91.071(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2628(9)
_cell_length_b                   12.8670(10)
_cell_length_c                   15.5143(11)
_cell_measurement_temperature    295(2)
_cell_volume                     2276.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10393
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    3.963
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.715011
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0130P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                4657
_reflns_number_total             6502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209842c.txt
_cod_data_source_block           Compound_6a_wm183am
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012305
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo2 Mo 0.28991(4) 0.45918(4) 0.29609(4) 0.03086(15) Uani 1 1 d . . .
Mo1 Mo 0.17666(5) 0.27104(4) 0.34671(4) 0.03394(15) Uani 1 1 d . . .
Au1 Au 0.33188(3) 0.27778(2) 0.21792(2) 0.05092(11) Uani 1 1 d . . .
S1 S 0.08122(13) 0.39396(12) 0.22896(10) 0.0325(4) Uani 1 1 d . . .
S2 S 0.19889(13) 0.45454(12) 0.41950(10) 0.0342(4) Uani 1 1 d . . .
P2 P 0.03347(14) 0.61302(12) 0.28796(11) 0.0299(4) Uani 1 1 d . . .
P1 P 0.39470(15) 0.16067(14) 0.13200(12) 0.0385(4) Uani 1 1 d . . .
C1 C 0.0259(7) 0.2141(6) 0.3335(5) 0.054(2) Uani 1 1 d . . .
O1 O -0.0658(5) 0.1755(5) 0.3230(4) 0.0816(18) Uani 1 1 d . . .
C2 C 0.1659(6) 0.1447(6) 0.2697(5) 0.0445(18) Uani 1 1 d . . .
O2 O 0.1543(4) 0.0644(4) 0.2296(4) 0.0694(16) Uani 1 1 d . . .
C4 C 0.3128(5) 0.4846(5) 0.1802(5) 0.0445(18) Uani 1 1 d . . .
O4 O 0.3260(5) 0.5094(4) 0.1131(4) 0.0767(17) Uani 1 1 d . . .
C5 C 0.3799(6) 0.5930(6) 0.3315(5) 0.054(2) Uani 1 1 d . . .
O5 O 0.4348(4) 0.6684(4) 0.3492(4) 0.0884(19) Uani 1 1 d . . .
C6 C 0.4437(6) 0.4017(5) 0.3703(5) 0.0475(19) Uani 1 1 d . . .
O6 O 0.5296(4) 0.3731(4) 0.4210(4) 0.0743(17) Uani 1 1 d . . .
C7 C 0.1247(5) 0.5027(4) 0.3100(4) 0.0289(15) Uani 1 1 d . . .
C8 C 0.3460(6) 0.1770(6) 0.4323(5) 0.058(2) Uani 1 1 d . . .
H8A H 0.3026 0.1208 0.3949 0.070 Uiso 1 1 calc R . .
H8B H 0.4199 0.1945 0.4322 0.070 Uiso 1 1 calc R . .
C9 C 0.3002(6) 0.2351(5) 0.4883(4) 0.0507(19) Uani 1 1 d . . .
H9 H 0.3436 0.2913 0.5256 0.061 Uiso 1 1 calc R . .
C10 C 0.1890(6) 0.2089(5) 0.4885(4) 0.054(2) Uani 1 1 d . . .
H10A H 0.1456 0.1527 0.4511 0.065 Uiso 1 1 calc R . .
H10B H 0.1586 0.2477 0.5259 0.065 Uiso 1 1 calc R . .
C20 C 0.5118(6) 0.2197(5) 0.1042(4) 0.0369(16) Uani 1 1 d . . .
C21 C 0.4942(6) 0.3137(5) 0.0614(5) 0.0497(19) Uani 1 1 d . . .
H21 H 0.4244 0.3470 0.0512 0.060 Uiso 1 1 calc R . .
C22 C 0.5776(7) 0.3582(6) 0.0337(5) 0.060(2) Uani 1 1 d . . .
H22 H 0.5619 0.4192 0.0021 0.071 Uiso 1 1 calc R . .
C23 C 0.6822(7) 0.3145(6) 0.0521(6) 0.068(2) Uani 1 1 d . . .
H23 H 0.7391 0.3462 0.0345 0.081 Uiso 1 1 calc R . .
C24 C 0.7042(7) 0.2243(6) 0.0961(6) 0.073(2) Uani 1 1 d . . .
H24 H 0.7766 0.1945 0.1095 0.087 Uiso 1 1 calc R . .
C25 C 0.6185(6) 0.1762(6) 0.1214(5) 0.055(2) Uani 1 1 d . . .
H25 H 0.6339 0.1135 0.1504 0.066 Uiso 1 1 calc R . .
C30 C 0.4518(5) 0.0432(5) 0.1900(4) 0.0378(16) Uani 1 1 d . . .
C31 C 0.4464(6) -0.0510(6) 0.1437(5) 0.056(2) Uani 1 1 d . . .
H31 H 0.4141 -0.0551 0.0793 0.067 Uiso 1 1 calc R . .
C32 C 0.4870(7) -0.1401(6) 0.1892(6) 0.071(2) Uani 1 1 d . . .
H32 H 0.4795 -0.2037 0.1562 0.086 Uiso 1 1 calc R . .
C33 C 0.5383(7) -0.1334(7) 0.2832(7) 0.079(3) Uani 1 1 d . . .
H33 H 0.5691 -0.1922 0.3148 0.095 Uiso 1 1 calc R . .
C34 C 0.5447(8) -0.0408(7) 0.3310(6) 0.085(3) Uani 1 1 d . . .
H34 H 0.5787 -0.0371 0.3954 0.102 Uiso 1 1 calc R . .
C35 C 0.5011(7) 0.0483(6) 0.2849(5) 0.067(2) Uani 1 1 d . . .
H35 H 0.5052 0.1111 0.3183 0.081 Uiso 1 1 calc R . .
C40 C 0.2916(5) 0.1108(5) 0.0205(4) 0.0376(16) Uani 1 1 d . . .
C41 C 0.1905(6) 0.0560(5) 0.0171(5) 0.0479(18) Uani 1 1 d . . .
H41 H 0.1767 0.0479 0.0716 0.057 Uiso 1 1 calc R . .
C42 C 0.1114(6) 0.0143(5) -0.0649(5) 0.0509(19) Uani 1 1 d . . .
H42 H 0.0448 -0.0221 -0.0657 0.061 Uiso 1 1 calc R . .
C43 C 0.1296(7) 0.0256(6) -0.1449(5) 0.058(2) Uani 1 1 d . . .
H43 H 0.0753 -0.0032 -0.2003 0.070 Uiso 1 1 calc R . .
C44 C 0.2266(7) 0.0785(6) -0.1453(5) 0.059(2) Uani 1 1 d . . .
H44 H 0.2383 0.0863 -0.2007 0.071 Uiso 1 1 calc R . .
C45 C 0.3075(6) 0.1205(5) -0.0625(5) 0.0469(18) Uani 1 1 d . . .
H45 H 0.3742 0.1560 -0.0627 0.056 Uiso 1 1 calc R . .
C50 C 0.0186(5) 0.6731(5) 0.1806(4) 0.0349(16) Uani 1 1 d . . .
H50 H -0.0307 0.7329 0.1781 0.042 Uiso 1 1 calc R . .
C51 C -0.0446(5) 0.6074(5) 0.0930(4) 0.0441(18) Uani 1 1 d . . .
H51A H -0.1181 0.5802 0.0945 0.053 Uiso 1 1 calc R . .
H51B H 0.0026 0.5488 0.0895 0.053 Uiso 1 1 calc R . .
C52 C -0.0688(6) 0.6696(5) 0.0075(4) 0.0494(19) Uani 1 1 d . . .
H52A H -0.1070 0.6244 -0.0476 0.059 Uiso 1 1 calc R . .
H52B H -0.1214 0.7246 0.0082 0.059 Uiso 1 1 calc R . .
C53 C 0.0422(6) 0.7163(6) 0.0037(5) 0.060(2) Uani 1 1 d . . .
H53A H 0.0231 0.7608 -0.0482 0.072 Uiso 1 1 calc R . .
H53B H 0.0896 0.6611 -0.0066 0.072 Uiso 1 1 calc R . .
C54 C 0.1117(6) 0.7791(5) 0.0916(4) 0.053(2) Uani 1 1 d . . .
H54A H 0.1863 0.8014 0.0888 0.063 Uiso 1 1 calc R . .
H54B H 0.0697 0.8410 0.0962 0.063 Uiso 1 1 calc R . .
C55 C 0.1338(5) 0.7190(5) 0.1770(4) 0.0421(17) Uani 1 1 d . . .
H55A H 0.1721 0.7648 0.2317 0.051 Uiso 1 1 calc R . .
H55B H 0.1858 0.6631 0.1773 0.051 Uiso 1 1 calc R . .
C60 C -0.1131(5) 0.5651(5) 0.2737(4) 0.0345(16) Uani 1 1 d . . .
H60 H -0.1340 0.5135 0.2213 0.041 Uiso 1 1 calc R . .
C61 C -0.1194(5) 0.5036(5) 0.3541(4) 0.0474(18) Uani 1 1 d . . .
H61A H -0.0583 0.4531 0.3704 0.057 Uiso 1 1 calc R . .
H61B H -0.1062 0.5507 0.4079 0.057 Uiso 1 1 calc R . .
C62 C -0.2382(6) 0.4475(6) 0.3276(5) 0.062(2) Uani 1 1 d . . .
H62A H -0.2477 0.3953 0.2780 0.074 Uiso 1 1 calc R . .
H62B H -0.2418 0.4123 0.3804 0.074 Uiso 1 1 calc R . .
C63 C -0.3366(6) 0.5224(7) 0.2962(5) 0.072(2) Uani 1 1 d . . .
H63A H -0.4111 0.4836 0.2757 0.086 Uiso 1 1 calc R . .
H63B H -0.3328 0.5691 0.3482 0.086 Uiso 1 1 calc R . .
C64 C -0.3306(6) 0.5851(6) 0.2190(5) 0.063(2) Uani 1 1 d . . .
H64A H -0.3918 0.6353 0.2040 0.076 Uiso 1 1 calc R . .
H64B H -0.3444 0.5392 0.1644 0.076 Uiso 1 1 calc R . .
C65 C -0.2117(5) 0.6424(5) 0.2448(5) 0.0467(18) Uani 1 1 d . . .
H65A H -0.2009 0.6935 0.2954 0.056 Uiso 1 1 calc R . .
H65B H -0.2093 0.6788 0.1921 0.056 Uiso 1 1 calc R . .
C70 C 0.0859(5) 0.7109(4) 0.3843(4) 0.0391(17) Uani 1 1 d . . .
H70 H 0.0566 0.6862 0.4310 0.047 Uiso 1 1 calc R . .
C71 C 0.0295(6) 0.8163(5) 0.3579(5) 0.053(2) Uani 1 1 d . . .
H71A H 0.0551 0.8452 0.3114 0.064 Uiso 1 1 calc R . .
H71B H -0.0551 0.8060 0.3312 0.064 Uiso 1 1 calc R . .
C72 C 0.0626(7) 0.8935(5) 0.4426(5) 0.075(3) Uani 1 1 d . . .
H72A H 0.0314 0.9607 0.4228 0.090 Uiso 1 1 calc R . .
H72B H 0.0271 0.8692 0.4850 0.090 Uiso 1 1 calc R . .
C73 C 0.1881(7) 0.9054(5) 0.4908(6) 0.075(3) Uani 1 1 d . . .
H73A H 0.2045 0.9519 0.5454 0.090 Uiso 1 1 calc R . .
H73B H 0.2226 0.9370 0.4507 0.090 Uiso 1 1 calc R . .
C74 C 0.2440(7) 0.8024(5) 0.5196(5) 0.075(3) Uani 1 1 d . . .
H74A H 0.2149 0.7729 0.5640 0.090 Uiso 1 1 calc R . .
H74B H 0.3283 0.8131 0.5491 0.090 Uiso 1 1 calc R . .
C75 C 0.2144(6) 0.7265(5) 0.4331(5) 0.063(2) Uani 1 1 d . . .
H75A H 0.2485 0.7542 0.3911 0.076 Uiso 1 1 calc R . .
H75B H 0.2486 0.6600 0.4519 0.076 Uiso 1 1 calc R . .
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'
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'
S S 0.1246 0.1234 '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'
Au Au -2.0133 8.8022 '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
C4 Mo2 C5 80.0(3) . . ?
C4 Mo2 C6 101.1(3) . . ?
C5 Mo2 C6 83.0(3) . . ?
C4 Mo2 C7 118.7(2) . . ?
C5 Mo2 C7 100.8(2) . . ?
C6 Mo2 C7 140.1(2) . . ?
C4 Mo2 S1 98.47(19) . . ?
C5 Mo2 S1 138.9(2) . . ?
C6 Mo2 S1 136.51(19) . . ?
C7 Mo2 S1 43.83(15) . . ?
C4 Mo2 S2 161.49(18) . . ?
C5 Mo2 S2 100.8(2) . . ?
C6 Mo2 S2 97.34(19) . . ?
C7 Mo2 S2 42.77(15) . . ?
S1 Mo2 S2 68.57(5) . . ?
C4 Mo2 Au1 69.64(19) . . ?
C5 Mo2 Au1 131.32(19) . . ?
C6 Mo2 Au1 67.39(19) . . ?
C7 Mo2 Au1 126.86(15) . . ?
S1 Mo2 Au1 84.02(4) . . ?
S2 Mo2 Au1 119.88(4) . . ?
C4 Mo2 Mo1 129.30(19) . . ?
C5 Mo2 Mo1 150.4(2) . . ?
C6 Mo2 Mo1 86.79(19) . . ?
C7 Mo2 Mo1 70.39(15) . . ?
S1 Mo2 Mo1 51.30(4) . . ?
S2 Mo2 Mo1 53.10(4) . . ?
Au1 Mo2 Mo1 67.766(18) . . ?
C1 Mo1 C2 78.3(3) . . ?
C1 Mo1 C9 106.9(3) . . ?
C2 Mo1 C9 104.9(3) . . ?
C1 Mo1 C10 71.9(3) . . ?
C2 Mo1 C10 103.5(3) . . ?
C9 Mo1 C10 35.6(2) . . ?
C1 Mo1 C8 118.0(3) . . ?
C2 Mo1 C8 75.6(3) . . ?
C9 Mo1 C8 34.7(2) . . ?
C10 Mo1 C8 61.5(2) . . ?
C1 Mo1 S1 89.3(2) . . ?
C2 Mo1 S1 101.0(2) . . ?
C9 Mo1 S1 151.61(19) . . ?
C10 Mo1 S1 145.08(18) . . ?
C8 Mo1 S1 150.34(17) . . ?
C1 Mo1 S2 108.5(2) . . ?
C2 Mo1 S2 167.7(2) . . ?
C9 Mo1 S2 83.12(19) . . ?
C10 Mo1 S2 88.48(17) . . ?
C8 Mo1 S2 108.59(18) . . ?
S1 Mo1 S2 69.49(5) . . ?
C1 Mo1 Mo2 140.8(2) . . ?
C2 Mo1 Mo2 114.88(19) . . ?
C9 Mo1 Mo2 104.74(19) . . ?
C10 Mo1 Mo2 132.45(17) . . ?
C8 Mo1 Mo2 101.19(17) . . ?
S1 Mo1 Mo2 52.80(4) . . ?
S2 Mo1 Mo2 53.38(4) . . ?
C1 Mo1 Au1 135.68(19) . . ?
C2 Mo1 Au1 65.09(19) . . ?
C9 Mo1 Au1 106.1(2) . . ?
C10 Mo1 Au1 138.69(18) . . ?
C8 Mo1 Au1 77.26(17) . . ?
S1 Mo1 Au1 74.77(4) . . ?
S2 Mo1 Au1 104.07(4) . . ?
Mo2 Mo1 Au1 51.440(14) . . ?
P1 Au1 C6 133.25(16) . . ?
P1 Au1 Mo2 162.17(5) . . ?
C6 Au1 Mo2 43.25(16) . . ?
P1 Au1 Mo1 136.99(5) . . ?
C6 Au1 Mo1 72.98(14) . . ?
Mo2 Au1 Mo1 60.794(16) . . ?
C7 S1 Mo1 92.96(19) . . ?
C7 S1 Mo2 58.93(18) . . ?
Mo1 S1 Mo2 75.90(5) . . ?
C7 S2 Mo1 90.37(19) . . ?
C7 S2 Mo2 57.88(18) . . ?
Mo1 S2 Mo2 73.52(4) . . ?
C7 P2 C50 113.7(3) . . ?
C7 P2 C60 106.7(3) . . ?
C50 P2 C60 105.8(3) . . ?
C7 P2 C70 111.1(3) . . ?
C50 P2 C70 109.5(3) . . ?
C60 P2 C70 109.8(3) . . ?
C20 P1 C40 103.6(3) . . ?
C20 P1 C30 106.3(3) . . ?
C40 P1 C30 103.0(3) . . ?
C20 P1 Au1 109.8(2) . . ?
C40 P1 Au1 118.6(2) . . ?
C30 P1 Au1 114.4(2) . . ?
O1 C1 Mo1 177.0(6) . . ?
O2 C2 Mo1 172.8(6) . . ?
O4 C4 Mo2 173.7(6) . . ?
O5 C5 Mo2 176.6(6) . . ?
O6 C6 Mo2 172.5(6) . . ?
O6 C6 Au1 116.8(5) . . ?
Mo2 C6 Au1 69.4(2) . . ?
S2 C7 S1 107.1(3) . . ?
S2 C7 P2 125.5(3) . . ?
S1 C7 P2 118.0(3) . . ?
S2 C7 Mo2 79.3(2) . . ?
S1 C7 Mo2 77.2(2) . . ?
P2 C7 Mo2 137.3(3) . . ?
C9 C8 Mo1 66.4(4) . . ?
C8 C9 C10 120.1(7) . . ?
C8 C9 Mo1 78.9(4) . . ?
C10 C9 Mo1 75.5(4) . . ?
C9 C10 Mo1 68.9(4) . . ?
C25 C20 C21 116.9(6) . . ?
C25 C20 P1 123.8(5) . . ?
C21 C20 P1 119.3(5) . . ?
C22 C21 C20 121.4(7) . . ?
C23 C22 C21 120.6(7) . . ?
C22 C23 C24 119.8(7) . . ?
C23 C24 C25 120.2(7) . . ?
C20 C25 C24 121.0(7) . . ?
C31 C30 C35 118.2(6) . . ?
C31 C30 P1 123.2(5) . . ?
C35 C30 P1 118.6(5) . . ?
C30 C31 C32 122.3(7) . . ?
C33 C32 C31 118.9(8) . . ?
C32 C33 C34 120.0(8) . . ?
C33 C34 C35 120.8(8) . . ?
C30 C35 C34 119.7(7) . . ?
C45 C40 C41 117.0(6) . . ?
C45 C40 P1 124.2(5) . . ?
C41 C40 P1 118.8(5) . . ?
C42 C41 C40 121.1(7) . . ?
C43 C42 C41 120.4(7) . . ?
C42 C43 C44 120.8(7) . . ?
C43 C44 C45 119.3(7) . . ?
C40 C45 C44 121.5(6) . . ?
C51 C50 C55 109.3(5) . . ?
C51 C50 P2 115.6(4) . . ?
C55 C50 P2 114.7(4) . . ?
C50 C51 C52 111.6(5) . . ?
C53 C52 C51 111.3(6) . . ?
C52 C53 C54 111.9(5) . . ?
C55 C54 C53 112.7(6) . . ?
C54 C55 C50 111.4(5) . . ?
C65 C60 C61 110.2(5) . . ?
C65 C60 P2 117.5(4) . . ?
C61 C60 P2 114.6(4) . . ?
C62 C61 C60 110.7(5) . . ?
C63 C62 C61 111.4(6) . . ?
C64 C63 C62 111.9(6) . . ?
C63 C64 C65 111.9(6) . . ?
C64 C65 C60 110.2(6) . . ?
C75 C70 C71 110.0(6) . . ?
C75 C70 P2 117.9(5) . . ?
C71 C70 P2 112.0(4) . . ?
C72 C71 C70 111.3(6) . . ?
C73 C72 C71 112.2(6) . . ?
C72 C73 C74 112.2(7) . . ?
C73 C74 C75 109.4(6) . . ?
C70 C75 C74 111.4(6) . . ?
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
Mo2 C4 1.958(7) . ?
Mo2 C5 1.972(8) . ?
Mo2 C6 1.994(8) . ?
Mo2 C7 2.194(6) . ?
Mo2 S1 2.4976(16) . ?
Mo2 S2 2.5453(16) . ?
Mo2 Au1 2.7244(6) . ?
Mo2 Mo1 3.0411(8) . ?
Mo1 C1 1.912(8) . ?
Mo1 C2 1.946(7) . ?
Mo1 C9 2.243(6) . ?
Mo1 C10 2.328(6) . ?
Mo1 C8 2.402(6) . ?
Mo1 S1 2.4470(16) . ?
Mo1 S2 2.5360(16) . ?
Mo1 Au1 3.2250(6) . ?
Au1 P1 2.2906(17) . ?
Au1 C6 2.687(7) . ?
S1 C7 1.774(6) . ?
S2 C7 1.759(6) . ?
P2 C7 1.791(6) . ?
P2 C50 1.819(6) . ?
P2 C60 1.821(6) . ?
P2 C70 1.825(6) . ?
P1 C20 1.807(6) . ?
P1 C40 1.810(6) . ?
P1 C30 1.814(6) . ?
C1 O1 1.173(8) . ?
C2 O2 1.160(7) . ?
C4 O4 1.168(7) . ?
C5 O5 1.133(7) . ?
C6 O6 1.142(7) . ?
C8 C9 1.392(9) . ?
C9 C10 1.399(9) . ?
C20 C25 1.373(8) . ?
C20 C21 1.389(8) . ?
C21 C22 1.370(9) . ?
C22 C23 1.349(9) . ?
C23 C24 1.355(10) . ?
C24 C25 1.392(9) . ?
C30 C31 1.368(8) . ?
C30 C35 1.372(8) . ?
C31 C32 1.379(9) . ?
C32 C33 1.360(10) . ?
C33 C34 1.360(10) . ?
C34 C35 1.390(10) . ?
C40 C45 1.383(8) . ?
C40 C41 1.398(8) . ?
C41 C42 1.367(8) . ?
C42 C43 1.352(9) . ?
C43 C44 1.361(9) . ?
C44 C45 1.385(8) . ?
C50 C51 1.505(7) . ?
C50 C55 1.542(8) . ?
C51 C52 1.519(8) . ?
C52 C53 1.499(8) . ?
C53 C54 1.506(8) . ?
C54 C55 1.505(8) . ?
C60 C65 1.531(8) . ?
C60 C61 1.532(8) . ?
C61 C62 1.519(8) . ?
C62 C63 1.511(9) . ?
C63 C64 1.497(9) . ?
C64 C65 1.529(8) . ?
C70 C75 1.485(8) . ?
C70 C71 1.539(8) . ?
C71 C72 1.535(9) . ?
C72 C73 1.447(9) . ?
C73 C74 1.515(9) . ?
C74 C75 1.548(9) . ?
