#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:09:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179278 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/98/4319822.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_4319822
loop_
_publ_author_name
'Konrad Herbst'
'Magda Monari'
'Michael Brorson'
_publ_section_title
;
 Heterobimetallic, Cubane-like Mo3S4M' Cluster Cores Containing the Noble
 Metals M' = Ru, Os, Rh, Ir. Unprecedented Tri(μ-carbonyl) Bridge Between
 Ruthenium Atoms in [{(η5-Cp')3Mo3S4Ru}2(μ-CO)3]2+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2979
_journal_page_last               2985
_journal_paper_doi               10.1021/ic001129c
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C27 H28 Mo3 O5 Ru S5'
_chemical_formula_weight         981.68
_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                73.09(3)
_cell_angle_beta                 69.75(3)
_cell_angle_gamma                87.51(3)
_cell_formula_units_Z            2
_cell_length_a                   10.812(2)
_cell_length_b                   10.868(2)
_cell_length_c                   15.158(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1595.5(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0845
_diffrn_reflns_av_sigmaI/netI    0.1694
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29002
_diffrn_reflns_theta_full        35.04
_diffrn_reflns_theta_max         35.04
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.979
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.798
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         13898
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.798
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0360P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                5694
_reflns_number_total             13898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001129c_1.cif
_cod_data_source_block           morun
_cod_original_cell_volume        1595.6(6)
_cod_database_code               4319822
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
Mo1 Mo 0.46518(4) 0.23162(4) 0.30666(3) 0.03268(10) Uani 1 1 d . . .
Mo2 Mo 0.36001(4) 0.02264(4) 0.26929(3) 0.03446(10) Uani 1 1 d . . .
Mo3 Mo 0.20595(4) 0.23411(4) 0.30127(3) 0.03555(11) Uani 1 1 d . . .
Ru Ru 0.42326(4) 0.27544(4) 0.11648(3) 0.03862(11) Uani 1 1 d . . .
S1 S 0.28599(12) 0.08777(12) 0.41118(9) 0.0366(3) Uani 1 1 d . . .
S2 S 0.37068(13) 0.40200(12) 0.22612(10) 0.0401(3) Uani 1 1 d . . .
S3 S 0.56514(12) 0.13197(12) 0.18627(10) 0.0406(3) Uani 1 1 d . . .
S4 S 0.23171(13) 0.13150(12) 0.18063(10) 0.0429(3) Uani 1 1 d . . .
C19 C 0.3382(6) 0.3782(6) 0.0338(5) 0.0588(16) Uani 1 1 d . . .
O1 O 0.2872(5) 0.4381(5) -0.0175(4) 0.0962(17) Uani 1 1 d . . .
C20 C 0.5778(6) 0.3082(5) 0.0033(4) 0.0554(15) Uani 1 1 d . . .
O2 O 0.6685(5) 0.3255(5) -0.0656(3) 0.0836(15) Uani 1 1 d . . .
C1 C 0.3320(4) -0.1566(4) 0.2193(3) 0.0589(16) Uani 1 1 d G . .
H1 H 0.3059 -0.1477 0.1656 0.071 Uiso 1 1 calc R . .
C2 C 0.2467(3) -0.1757(4) 0.3181(4) 0.0646(18) Uani 1 1 d G . .
H2 H 0.1549 -0.1815 0.3404 0.078 Uiso 1 1 calc R . .
C3 C 0.3263(4) -0.1844(4) 0.3769(2) 0.0596(16) Uani 1 1 d G . .
H3 H 0.2957 -0.1969 0.4445 0.071 Uiso 1 1 calc R . .
C4 C 0.4608(4) -0.1707(4) 0.3144(3) 0.0530(14) Uani 1 1 d G . .
H4 H 0.5337 -0.1726 0.3339 0.064 Uiso 1 1 calc R . .
C5 C 0.4643(4) -0.1535(4) 0.2170(3) 0.0537(15) Uani 1 1 d GD . .
C6 C 0.5869(8) -0.1445(7) 0.1299(6) 0.094(3) Uani 1 1 d D . .
H6A H 0.5637 -0.1331 0.0725 0.141 Uiso 1 1 calc R . .
H6B H 0.6322 -0.2222 0.1412 0.141 Uiso 1 1 calc R . .
H6C H 0.6434 -0.0723 0.1201 0.141 Uiso 1 1 calc R . .
C7 C 0.4886(5) 0.2753(7) 0.4428(3) 0.085(3) Uani 1 1 d G . .
H7 H 0.4149 0.2754 0.4974 0.101 Uiso 1 1 calc R . .
C8 C 0.5613(8) 0.1668(4) 0.4272(5) 0.127(5) Uani 1 1 d G . .
H8 H 0.5435 0.0834 0.4699 0.153 Uiso 1 1 calc R . .
C9 C 0.6658(6) 0.2080(7) 0.3351(6) 0.131(5) Uani 1 1 d G . .
H9 H 0.7286 0.1564 0.3068 0.157 Uiso 1 1 calc R . .
C10 C 0.6578(4) 0.3420(7) 0.2937(3) 0.077(2) Uani 1 1 d G . .
H10 H 0.7143 0.3935 0.2335 0.093 Uiso 1 1 calc R . .
C11 C 0.5483(5) 0.3836(4) 0.3602(4) 0.0610(17) Uani 1 1 d GD . .
C12 C 0.5062(13) 0.5130(8) 0.3569(11) 0.212(8) Uani 1 1 d D . .
H12A H 0.4280 0.5094 0.4127 0.318 Uiso 1 1 calc R . .
H12B H 0.4878 0.5508 0.2974 0.318 Uiso 1 1 calc R . .
H12C H 0.5752 0.5644 0.3582 0.318 Uiso 1 1 calc R . .
C13 C -0.0025(5) 0.1803(4) 0.4207(5) 0.120(4) Uani 1 1 d G . .
H13 H -0.0212 0.0983 0.4655 0.144 Uiso 1 1 calc R . .
C14 C 0.0472(5) 0.2904(6) 0.4332(3) 0.075(2) Uani 1 1 d G . .
H14 H 0.0669 0.2932 0.4876 0.090 Uiso 1 1 calc R . .
C15 C 0.0617(4) 0.3954(4) 0.3479(4) 0.0578(16) Uani 1 1 d GD . .
C16 C 0.0209(5) 0.3503(6) 0.2827(3) 0.080(2) Uani 1 1 d G . .
H16 H 0.0203 0.3992 0.2213 0.096 Uiso 1 1 calc R . .
C17 C -0.0188(4) 0.2173(6) 0.3276(6) 0.116(4) Uani 1 1 d G . .
H17 H -0.0500 0.1638 0.3009 0.139 Uiso 1 1 calc R . .
C18 C 0.1022(8) 0.5267(7) 0.3369(8) 0.142(4) Uani 1 1 d D . .
H18A H 0.1245 0.5281 0.3926 0.213 Uiso 1 1 calc R . .
H18B H 0.0309 0.5814 0.3329 0.213 Uiso 1 1 calc R . .
H18C H 0.1777 0.5572 0.2779 0.213 Uiso 1 1 calc R . .
S5 S -0.15065(15) -0.14906(16) 0.32408(12) 0.0559(4) Uani 1 1 d . . .
O3 O -0.0496(5) -0.0910(6) 0.3395(4) 0.111(2) Uani 1 1 d . . .
O4 O -0.2563(6) -0.0757(7) 0.3170(5) 0.130(3) Uani 1 1 d . . .
O5 O -0.1952(8) -0.2716(6) 0.3992(4) 0.141(3) Uani 1 1 d . . .
C21 C -0.0809(5) -0.1908(5) 0.2124(4) 0.0443(12) Uani 1 1 d D . .
C22 C 0.0185(6) -0.1137(6) 0.1345(5) 0.0672(17) Uani 1 1 d D . .
H22 H 0.0533 -0.0410 0.1404 0.081 Uiso 1 1 calc R . .
C23 C 0.0670(6) -0.1448(7) 0.0466(5) 0.0722(19) Uani 1 1 d D . .
H23 H 0.1339 -0.0915 -0.0062 0.087 Uiso 1 1 calc R . .
C24 C 0.0192(6) -0.2514(6) 0.0353(4) 0.0581(16) Uani 1 1 d D . .
C25 C -0.0758(7) -0.3280(7) 0.1154(5) 0.073(2) Uani 1 1 d D . .
H25 H -0.1065 -0.4033 0.1103 0.088 Uiso 1 1 calc R . .
C26 C -0.1288(6) -0.3010(6) 0.2033(5) 0.0667(18) Uani 1 1 d D . .
H26 H -0.1954 -0.3552 0.2557 0.080 Uiso 1 1 calc R . .
C27 C 0.0714(8) -0.2805(9) -0.0610(5) 0.102(3) Uani 1 1 d . . .
H27A H 0.1376 -0.2148 -0.1075 0.153 Uiso 1 1 calc R . .
H27B H 0.0006 -0.2828 -0.0851 0.153 Uiso 1 1 calc R . .
H27C H 0.1097 -0.3626 -0.0522 0.153 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'
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'
Ru Ru -1.2594 0.8363 '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
S2 Mo1 S3 102.48(5) . . ?
S2 Mo1 S1 103.66(5) . . ?
S3 Mo1 S1 102.10(5) . . ?
S2 Mo1 C8 143.62(16) . . ?
S3 Mo1 C8 108.5(2) . . ?
S1 Mo1 C8 88.30(17) . . ?
S2 Mo1 C7 109.3(2) . . ?
S3 Mo1 C7 142.23(17) . . ?
S1 Mo1 C7 89.85(12) . . ?
C8 Mo1 C7 35.40(6) . . ?
S2 Mo1 C9 134.2(2) . . ?
S3 Mo1 C9 84.56(13) . . ?
S1 Mo1 C9 119.2(2) . . ?
C8 Mo1 C9 35.39(6) . . ?
C7 Mo1 C9 58.72(7) . . ?
S2 Mo1 C11 86.53(11) . . ?
S3 Mo1 C11 131.91(15) . . ?
S1 Mo1 C11 121.73(16) . . ?
C8 Mo1 C11 58.58(7) . . ?
C7 Mo1 C11 35.08(6) . . ?
C9 Mo1 C11 58.37(6) . . ?
S2 Mo1 C10 99.39(17) . . ?
S3 Mo1 C10 97.28(14) . . ?
S1 Mo1 C10 145.68(12) . . ?
C8 Mo1 C10 58.58(7) . . ?
C7 Mo1 C10 58.37(7) . . ?
C9 Mo1 C10 35.07(6) . . ?
C11 Mo1 C10 34.89(5) . . ?
S2 Mo1 Mo3 52.92(4) . . ?
S3 Mo1 Mo3 99.01(4) . . ?
S1 Mo1 Mo3 52.42(4) . . ?
C8 Mo1 Mo3 136.3(2) . . ?
C7 Mo1 Mo3 116.20(13) . . ?
C9 Mo1 Mo3 171.4(2) . . ?
C11 Mo1 Mo3 122.33(11) . . ?
C10 Mo1 Mo3 150.39(18) . . ?
S2 Mo1 Mo2 100.10(4) . . ?
S3 Mo1 Mo2 51.73(4) . . ?
S1 Mo1 Mo2 52.05(4) . . ?
C8 Mo1 Mo2 113.90(11) . . ?
C7 Mo1 Mo2 136.79(15) . . ?
C9 Mo1 Mo2 118.17(12) . . ?
C11 Mo1 Mo2 171.72(13) . . ?
C10 Mo1 Mo2 146.36(16) . . ?
Mo3 Mo1 Mo2 59.78(3) . . ?
S2 Mo1 Ru 51.30(4) . . ?
S3 Mo1 Ru 52.75(4) . . ?
S1 Mo1 Ru 100.24(4) . . ?
C8 Mo1 Ru 160.5(2) . . ?
C7 Mo1 Ru 159.71(19) . . ?
C9 Mo1 Ru 127.7(2) . . ?
C11 Mo1 Ru 127.38(13) . . ?
C10 Mo1 Ru 114.03(12) . . ?
Mo3 Mo1 Ru 59.77(3) . . ?
Mo2 Mo1 Ru 60.89(3) . . ?
S3 Mo2 S4 103.65(6) . . ?
S3 Mo2 C2 144.02(10) . . ?
S4 Mo2 C2 95.01(11) . . ?
S3 Mo2 C3 123.67(12) . . ?
S4 Mo2 C3 129.37(12) . . ?
C2 Mo2 C3 35.7 . . ?
S3 Mo2 S1 102.13(6) . . ?
S4 Mo2 S1 103.14(5) . . ?
C2 Mo2 S1 103.18(12) . . ?
C3 Mo2 S1 84.91(9) . . ?
S3 Mo2 C1 114.27(13) . . ?
S4 Mo2 C1 87.48(9) . . ?
C2 Mo2 C1 35.4 . . ?
C3 Mo2 C1 58.93(6) . . ?
S1 Mo2 C1 138.51(12) . . ?
S3 Mo2 C4 90.33(11) . . ?
S4 Mo2 C4 145.87(9) . . ?
C2 Mo2 C4 58.90(6) . . ?
C3 Mo2 C4 35.3 . . ?
S1 Mo2 C4 104.08(11) . . ?
C1 Mo2 C4 58.43(6) . . ?
S3 Mo2 C5 85.56(10) . . ?
S4 Mo2 C5 114.29(11) . . ?
C2 Mo2 C5 58.63(6) . . ?
C3 Mo2 C5 58.59(6) . . ?
S1 Mo2 C5 138.87(10) . . ?
C1 Mo2 C5 35.0 . . ?
C4 Mo2 C5 34.9 . . ?
S3 Mo2 Mo3 98.90(4) . . ?
S4 Mo2 Mo3 52.84(4) . . ?
C2 Mo2 Mo3 116.79(9) . . ?
C3 Mo2 Mo3 126.08(10) . . ?
S1 Mo2 Mo3 52.31(4) . . ?
C1 Mo2 Mo3 133.90(10) . . ?
C4 Mo2 Mo3 155.92(10) . . ?
C5 Mo2 Mo3 166.99(10) . . ?
S3 Mo2 Mo1 51.82(4) . . ?
S4 Mo2 Mo1 100.65(4) . . ?
C2 Mo2 Mo1 153.05(12) . . ?
C3 Mo2 Mo1 121.52(10) . . ?
S1 Mo2 Mo1 52.00(4) . . ?
C1 Mo2 Mo1 165.08(11) . . ?
C4 Mo2 Mo1 112.26(8) . . ?
C5 Mo2 Mo1 130.64(10) . . ?
Mo3 Mo2 Mo1 59.57(2) . . ?
S3 Mo2 Ru 52.99(4) . . ?
S4 Mo2 Ru 52.05(4) . . ?
C2 Mo2 Ru 143.17(12) . . ?
C3 Mo2 Ru 173.96(9) . . ?
S1 Mo2 Ru 100.60(4) . . ?
C1 Mo2 Ru 116.74(10) . . ?
C4 Mo2 Ru 139.45(11) . . ?
C5 Mo2 Ru 115.39(9) . . ?
Mo3 Mo2 Ru 59.87(3) . . ?
Mo1 Mo2 Ru 61.38(2) . . ?
C13 Mo3 S1 87.33(16) . . ?
C13 Mo3 C17 35.59(6) . . ?
S1 Mo3 C17 118.0(2) . . ?
C13 Mo3 S2 140.95(16) . . ?
S1 Mo3 S2 102.94(5) . . ?
C17 Mo3 S2 134.95(19) . . ?
C13 Mo3 S4 110.0(2) . . ?
S1 Mo3 S4 102.49(5) . . ?
C17 Mo3 S4 85.20(14) . . ?
S2 Mo3 S4 104.37(6) . . ?
C13 Mo3 C14 35.34(6) . . ?
S1 Mo3 C14 90.05(11) . . ?
C17 Mo3 C14 58.71(7) . . ?
S2 Mo3 C14 106.20(18) . . ?
S4 Mo3 C14 143.26(15) . . ?
C13 Mo3 C16 58.62(7) . . ?
S1 Mo3 C16 145.05(13) . . ?
C17 Mo3 C16 35.13(6) . . ?
S2 Mo3 C16 99.88(17) . . ?
S4 Mo3 C16 97.01(12) . . ?
C14 Mo3 C16 58.08(6) . . ?
C13 Mo3 C15 58.36(7) . . ?
S1 Mo3 C15 122.10(13) . . ?
C17 Mo3 C15 58.22(6) . . ?
S2 Mo3 C15 85.14(11) . . ?
S4 Mo3 C15 131.27(13) . . ?
C14 Mo3 C15 34.77(5) . . ?
C16 Mo3 C15 34.7 . . ?
C13 Mo3 Mo1 134.0(2) . . ?
S1 Mo3 Mo1 52.51(4) . . ?
C17 Mo3 Mo1 169.5(2) . . ?
S2 Mo3 Mo1 52.09(4) . . ?
S4 Mo3 Mo1 100.90(4) . . ?
C14 Mo3 Mo1 113.82(13) . . ?
C16 Mo3 Mo1 149.74(17) . . ?
C15 Mo3 Mo1 120.79(11) . . ?
C13 Mo3 Mo2 115.30(11) . . ?
S1 Mo3 Mo2 52.46(4) . . ?
C17 Mo3 Mo2 118.92(12) . . ?
S2 Mo3 Mo2 100.17(4) . . ?
S4 Mo3 Mo2 52.02(4) . . ?
C14 Mo3 Mo2 138.36(13) . . ?
C16 Mo3 Mo2 146.56(14) . . ?
C15 Mo3 Mo2 173.01(12) . . ?
Mo1 Mo3 Mo2 60.65(3) . . ?
C13 Mo3 Ru 161.5(2) . . ?
S1 Mo3 Ru 102.58(4) . . ?
C17 Mo3 Ru 127.4(2) . . ?
S2 Mo3 Ru 52.41(4) . . ?
S4 Mo3 Ru 52.93(4) . . ?
C14 Mo3 Ru 156.89(16) . . ?
C16 Mo3 Ru 112.31(12) . . ?
C15 Mo3 Ru 124.85(12) . . ?
Mo1 Mo3 Ru 62.53(3) . . ?
Mo2 Mo3 Ru 62.13(3) . . ?
C19 Ru C20 86.6(3) . . ?
C19 Ru S2 94.49(19) . . ?
C20 Ru S2 123.05(18) . . ?
C19 Ru S4 85.22(19) . . ?
C20 Ru S4 134.47(18) . . ?
S2 Ru S4 102.23(5) . . ?
C19 Ru S3 166.1(2) . . ?
C20 Ru S3 81.30(18) . . ?
S2 Ru S3 97.89(5) . . ?
S4 Ru S3 98.35(5) . . ?
C19 Ru Mo3 97.9(2) . . ?
C20 Ru Mo3 173.15(18) . . ?
S2 Ru Mo3 51.63(4) . . ?
S4 Ru Mo3 51.52(4) . . ?
S3 Ru Mo3 94.86(4) . . ?
C19 Ru Mo2 135.13(18) . . ?
C20 Ru Mo2 121.82(17) . . ?
S2 Ru Mo2 96.28(4) . . ?
S4 Ru Mo2 49.93(4) . . ?
S3 Ru Mo2 49.68(4) . . ?
Mo3 Ru Mo2 58.00(3) . . ?
C19 Ru Mo1 143.82(19) . . ?
C20 Ru Mo1 115.88(18) . . ?
S2 Ru Mo1 49.79(4) . . ?
S4 Ru Mo1 95.99(5) . . ?
S3 Ru Mo1 49.54(4) . . ?
Mo3 Ru Mo1 57.70(2) . . ?
Mo2 Ru Mo1 57.73(3) . . ?
Mo3 S1 Mo1 75.07(5) . . ?
Mo3 S1 Mo2 75.23(5) . . ?
Mo1 S1 Mo2 75.95(5) . . ?
Mo1 S2 Mo3 74.99(5) . . ?
Mo1 S2 Ru 78.91(4) . . ?
Mo3 S2 Ru 75.96(5) . . ?
Mo2 S3 Mo1 76.46(5) . . ?
Mo2 S3 Ru 77.32(5) . . ?
Mo1 S3 Ru 77.71(5) . . ?
Mo2 S4 Mo3 75.14(4) . . ?
Mo2 S4 Ru 78.01(5) . . ?
Mo3 S4 Ru 75.55(5) . . ?
O1 C19 Ru 178.2(6) . . ?
O2 C20 Ru 177.8(6) . . ?
C2 C1 C5 108.0 . . ?
C2 C1 Mo2 70.97(14) . . ?
C5 C1 Mo2 73.44(14) . . ?
C3 C2 C1 108.0 . . ?
C3 C2 Mo2 72.28(14) . . ?
C1 C2 Mo2 73.62(14) . . ?
C2 C3 C4 108.0 . . ?
C2 C3 Mo2 72.05(14) . . ?
C4 C3 Mo2 73.72(14) . . ?
C5 C4 C3 108.0 . . ?
C5 C4 Mo2 73.27(14) . . ?
C3 C4 Mo2 70.93(14) . . ?
C4 C5 C1 108.0 . . ?
C4 C5 C6 125.1(4) . . ?
C1 C5 C6 126.7(4) . . ?
C4 C5 Mo2 71.80(14) . . ?
C1 C5 Mo2 71.60(14) . . ?
C6 C5 Mo2 125.9(3) . . ?
C8 C7 C11 108.0 . . ?
C8 C7 Mo1 71.71(16) . . ?
C11 C7 Mo1 73.44(16) . . ?
C9 C8 C7 108.0 . . ?
C9 C8 Mo1 72.92(17) . . ?
C7 C8 Mo1 72.89(16) . . ?
C10 C9 C8 108.0 . . ?
C10 C9 Mo1 73.43(16) . . ?
C8 C9 Mo1 71.69(17) . . ?
C9 C10 C11 108.0 . . ?
C9 C10 Mo1 71.50(16) . . ?
C11 C10 Mo1 72.54(17) . . ?
C10 C11 C7 108.0 . . ?
C10 C11 C12 129.4(8) . . ?
C7 C11 C12 122.2(8) . . ?
C10 C11 Mo1 72.57(17) . . ?
C7 C11 Mo1 71.49(17) . . ?
C12 C11 Mo1 126.8(4) . . ?
C14 C13 C17 108.0 . . ?
C14 C13 Mo3 73.87(17) . . ?
C17 C13 Mo3 72.60(17) . . ?
C13 C14 C15 108.0 . . ?
C13 C14 Mo3 70.78(17) . . ?
C15 C14 Mo3 73.94(17) . . ?
C14 C15 C16 108.0 . . ?
C14 C15 C18 123.7(7) . . ?
C16 C15 C18 128.1(7) . . ?
C14 C15 Mo3 71.29(17) . . ?
C16 C15 Mo3 71.97(16) . . ?
C18 C15 Mo3 125.9(4) . . ?
C17 C16 C15 108.0 . . ?
C17 C16 Mo3 70.66(17) . . ?
C15 C16 Mo3 73.37(16) . . ?
C16 C17 C13 108.0 . . ?
C16 C17 Mo3 74.21(17) . . ?
C13 C17 Mo3 71.81(17) . . ?
O4 S5 O3 116.4(4) . . ?
O4 S5 O5 110.9(5) . . ?
O3 S5 O5 109.1(4) . . ?
O4 S5 C21 107.2(3) . . ?
O3 S5 C21 108.2(3) . . ?
O5 S5 C21 104.3(3) . . ?
C22 C21 C26 119.4(6) . . ?
C22 C21 S5 120.6(4) . . ?
C26 C21 S5 119.9(4) . . ?
C21 C22 C23 119.6(6) . . ?
C24 C23 C22 121.9(6) . . ?
C25 C24 C23 116.7(6) . . ?
C25 C24 C27 122.7(6) . . ?
C23 C24 C27 120.6(6) . . ?
C24 C25 C26 123.9(6) . . ?
C25 C26 C21 118.4(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
Mo1 S2 2.3124(15) . ?
Mo1 S3 2.3139(15) . ?
Mo1 S1 2.3248(17) . ?
Mo1 C8 2.328(4) . ?
Mo1 C7 2.343(4) . ?
Mo1 C9 2.344(4) . ?
Mo1 C11 2.368(4) . ?
Mo1 C10 2.369(4) . ?
Mo1 Mo3 2.8309(8) . ?
Mo1 Mo2 2.8620(9) . ?
Mo1 Ru 2.9715(9) . ?
Mo2 S3 2.3112(17) . ?
Mo2 S4 2.3137(15) . ?
Mo2 C2 2.317(4) . ?
Mo2 C3 2.320(4) . ?
Mo2 S1 2.3265(14) . ?
Mo2 C1 2.351(4) . ?
Mo2 C4 2.356(4) . ?
Mo2 C5 2.375(4) . ?
Mo2 Mo3 2.8371(10) . ?
Mo2 Ru 2.9573(14) . ?
Mo3 C13 2.318(4) . ?
Mo3 S1 2.3219(15) . ?
Mo3 C17 2.328(4) . ?
Mo3 S2 2.3384(17) . ?
Mo3 S4 2.3393(15) . ?
Mo3 C14 2.358(4) . ?
Mo3 C16 2.375(4) . ?
Mo3 C15 2.393(4) . ?
Mo3 Ru 2.8935(14) . ?
Ru C19 1.886(6) . ?
Ru C20 1.890(6) . ?
Ru S2 2.3633(15) . ?
Ru S4 2.3841(17) . ?
Ru S3 2.4206(15) . ?
C19 O1 1.141(7) . ?
C20 O2 1.132(6) . ?
C1 C2 1.4200 . ?
C1 C5 1.4200 . ?
C2 C3 1.4200 . ?
C3 C4 1.4200 . ?
C4 C5 1.4200 . ?
C5 C6 1.494(8) . ?
C7 C8 1.4200 . ?
C7 C11 1.4200 . ?
C8 C9 1.4200 . ?
C9 C10 1.4200 . ?
C10 C11 1.4200 . ?
C11 C12 1.451(8) . ?
C13 C14 1.4200 . ?
C13 C17 1.4200 . ?
C14 C15 1.4200 . ?
C15 C16 1.4200 . ?
C15 C18 1.456(8) . ?
C16 C17 1.4200 . ?
S5 O4 1.382(5) . ?
S5 O3 1.403(5) . ?
S5 O5 1.448(6) . ?
S5 C21 1.781(5) . ?
C21 C22 1.370(7) . ?
C21 C26 1.386(7) . ?
C22 C23 1.389(8) . ?
C23 C24 1.366(8) . ?
C24 C25 1.358(8) . ?
C24 C27 1.494(8) . ?
C25 C26 1.370(8) . ?
