#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:40:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179802 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/98/7009820.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_7009820
loop_
_publ_author_name
'Ellis, Dianne D.'
'Franken, Andreas'
'Jelliss, Paul A.'
'Kautz, Jason A.'
'Stone, F. Gordon A.'
'Yu, Pui-Yin'
_publ_section_title
;
 Contemporary bimetallic molecules: an unusual class of exo-closo
 metallacarbaboranes having no metal--metal bonds
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2509
_journal_paper_doi               10.1039/b003766o
_journal_year                    2000
_chemical_formula_sum            'C64 H70 B10 Cl3 Mo O3 P3 Ru'
_chemical_formula_weight         1391.57
_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                105.442(9)
_cell_angle_beta                 95.010(14)
_cell_angle_gamma                93.19(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1520(18)
_cell_length_b                   13.811(3)
_cell_length_c                   21.962(4)
_cell_measurement_reflns_used    177
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     3237.0(11)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995)'
_computing_publication_material  'SHELXTL (Siemens, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 60
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SMART CCD Detector'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33811
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.9239
_exptl_absorpt_correction_T_min  0.8141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         14646
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0423P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                11870
_reflns_number_total             14646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003766o.txt
_cod_data_source_block           12a
_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_database_code               7009820
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
Mo Mo 1.180300(15) -0.698475(12) -0.345008(7) 0.02013(5) Uani 1 1 d . . .
C3 C 1.25364(19) -0.62426(16) -0.40194(9) 0.0285(4) Uani 1 1 d . . .
O3 O 1.29168(15) -0.57875(13) -0.43342(7) 0.0424(4) Uani 1 1 d . . .
C4 C 1.0377(2) -0.65489(16) -0.38891(10) 0.0295(5) Uani 1 1 d . . .
O4 O 0.95400(15) -0.63051(13) -0.41252(8) 0.0433(4) Uani 1 1 d . . .
C5 C 1.06678(19) -0.82508(16) -0.37933(10) 0.0306(5) Uani 1 1 d . . .
O5 O 0.99719(15) -0.89239(12) -0.39651(8) 0.0452(4) Uani 1 1 d . . .
P2 P 1.31152(5) -0.82603(4) -0.40951(2) 0.02445(11) Uani 1 1 d . . .
C41 C 1.47515(19) -0.80331(16) -0.38737(9) 0.0289(5) Uani 1 1 d . . .
C42 C 1.5315(2) -0.70698(18) -0.37683(11) 0.0398(6) Uani 1 1 d . . .
H42 H 1.4846 -0.6530 -0.3803 0.048 Uiso 1 1 calc R . .
C43 C 1.6556(2) -0.6890(2) -0.36125(13) 0.0485(7) Uani 1 1 d . . .
H43 H 1.6928 -0.6228 -0.3538 0.058 Uiso 1 1 calc R . .
C44 C 1.7247(2) -0.7663(2) -0.35657(13) 0.0523(7) Uani 1 1 d . . .
H44 H 1.8095 -0.7534 -0.3454 0.063 Uiso 1 1 calc R . .
C45 C 1.6711(2) -0.8628(2) -0.36811(15) 0.0567(7) Uani 1 1 d . . .
H45 H 1.7191 -0.9165 -0.3654 0.068 Uiso 1 1 calc R . .
C46 C 1.5466(2) -0.8814(2) -0.38370(13) 0.0456(6) Uani 1 1 d . . .
H46 H 1.5101 -0.9481 -0.3919 0.055 Uiso 1 1 calc R . .
C51 C 1.28033(19) -0.95600(15) -0.40648(10) 0.0286(4) Uani 1 1 d . . .
C52 C 1.2525(3) -1.03485(19) -0.46070(12) 0.0505(7) Uani 1 1 d . . .
H52 H 1.2472 -1.0224 -0.5013 0.061 Uiso 1 1 calc R . .
C53 C 1.2320(3) -1.1330(2) -0.45565(15) 0.0716(10) Uani 1 1 d . . .
H53 H 1.2116 -1.1869 -0.4930 0.086 Uiso 1 1 calc R . .
C54 C 1.2411(3) -1.1522(2) -0.39769(15) 0.0610(8) Uani 1 1 d . . .
H54 H 1.2283 -1.2194 -0.3948 0.073 Uiso 1 1 calc R . .
C55 C 1.2687(2) -1.07435(19) -0.34344(13) 0.0463(6) Uani 1 1 d . . .
H55 H 1.2751 -1.0874 -0.3030 0.056 Uiso 1 1 calc R . .
C56 C 1.2870(2) -0.97744(17) -0.34804(11) 0.0400(6) Uani 1 1 d . . .
H56 H 1.3046 -0.9238 -0.3103 0.048 Uiso 1 1 calc R . .
C61 C 1.2940(2) -0.83645(16) -0.49501(10) 0.0313(5) Uani 1 1 d . . .
C62 C 1.3931(2) -0.84447(18) -0.53010(11) 0.0422(6) Uani 1 1 d . . .
H62 H 1.4723 -0.8421 -0.5097 0.051 Uiso 1 1 calc R . .
C63 C 1.3752(3) -0.8559(2) -0.59516(12) 0.0558(8) Uani 1 1 d . . .
H63 H 1.4426 -0.8607 -0.6191 0.067 Uiso 1 1 calc R . .
C64 C 1.2597(3) -0.8604(2) -0.62547(12) 0.0587(8) Uani 1 1 d . . .
H64 H 1.2480 -0.8682 -0.6699 0.070 Uiso 1 1 calc R . .
C65 C 1.1623(3) -0.8535(2) -0.59074(12) 0.0572(8) Uani 1 1 d . . .
H65 H 1.0830 -0.8577 -0.6115 0.069 Uiso 1 1 calc R . .
C66 C 1.1788(2) -0.8407(2) -0.52590(11) 0.0448(6) Uani 1 1 d . . .
H66 H 1.1109 -0.8347 -0.5023 0.054 Uiso 1 1 calc R . .
C1 C 1.30361(19) -0.71272(15) -0.25206(9) 0.0274(4) Uani 1 1 d . . .
H1 H 1.3642 -0.7732 -0.2710 0.033 Uiso 1 1 calc R . .
B2 B 1.3304(2) -0.59738(16) -0.26557(10) 0.0213(4) Uani 1 1 d . . .
H2 H 1.4053 -0.5763 -0.2916 0.026 Uiso 1 1 calc R . .
B3 B 1.18357(19) -0.54772(16) -0.26589(9) 0.0191(4) Uani 1 1 d . . .
H3 H 1.1644(18) -0.4750(15) -0.2828(9) 0.023 Uiso 1 1 d . . .
B4 B 1.0706(2) -0.63995(16) -0.25584(10) 0.0224(4) Uani 1 1 d . . .
H4 H 0.9728 -0.6463 -0.2743 0.027 Uiso 1 1 calc R . .
B5 B 1.1543(2) -0.74383(17) -0.24832(10) 0.0246(5) Uani 1 1 d . . .
H5 H 1.1127 -0.8234 -0.2640 0.030 Uiso 1 1 calc R . .
B6 B 1.3667(2) -0.61677(18) -0.18809(10) 0.0248(5) Uani 1 1 d . . .
H6 H 1.4624 -0.6095 -0.1661 0.030 Uiso 1 1 calc R . .
B7 B 1.28779(19) -0.51428(16) -0.19615(10) 0.0200(4) Uani 1 1 d . . .
H7 H 1.3250(18) -0.4328(16) -0.1805(9) 0.024 Uiso 1 1 d . . .
B8 B 1.13640(19) -0.53957(16) -0.19066(10) 0.0198(4) Uani 1 1 d . . .
H8 H 1.0805(18) -0.4607(15) -0.1690(9) 0.024 Uiso 1 1 d . . .
B9 B 1.1112(2) -0.65951(17) -0.17876(10) 0.0258(5) Uani 1 1 d . . .
H9 H 1.0396 -0.6797 -0.1505 0.031 Uiso 1 1 calc R . .
B10 B 1.2561(2) -0.70867(18) -0.17878(11) 0.0284(5) Uani 1 1 d . . .
H10 H 1.2798 -0.7634 -0.1509 0.034 Uiso 1 1 calc R . .
B11 B 1.2444(2) -0.58025(17) -0.14151(10) 0.0242(5) Uani 1 1 d . . .
H11 H 1.2595 -0.5481 -0.0887 0.029 Uiso 1 1 calc R . .
Ru Ru 1.166830(13) -0.377265(11) -0.197188(7) 0.01722(4) Uani 1 1 d . . .
Cl1 Cl 1.29653(4) -0.27188(4) -0.23843(2) 0.02816(11) Uani 1 1 d . . .
P1 P 1.18991(5) -0.27262(4) -0.09534(2) 0.02280(11) Uani 1 1 d . . .
C11 C 1.05911(19) -0.27436(18) -0.05053(9) 0.0317(5) Uani 1 1 d . . .
C12 C 1.0144(2) -0.1859(2) -0.01691(10) 0.0419(6) Uani 1 1 d . . .
H12 H 1.0516 -0.1224 -0.0170 0.050 Uiso 1 1 calc R . .
C13 C 0.9153(2) -0.1905(3) 0.01683(11) 0.0565(8) Uani 1 1 d . . .
H13 H 0.8846 -0.1298 0.0393 0.068 Uiso 1 1 calc R . .
C14 C 0.8618(2) -0.2807(3) 0.01805(11) 0.0617(9) Uani 1 1 d . . .
H14 H 0.7946 -0.2826 0.0416 0.074 Uiso 1 1 calc R . .
C15 C 0.9044(2) -0.3693(3) -0.01468(11) 0.0588(8) Uani 1 1 d . . .
H15 H 0.8665 -0.4321 -0.0138 0.071 Uiso 1 1 calc R . .
C16 C 1.0037(2) -0.3667(2) -0.04938(10) 0.0439(6) Uani 1 1 d . . .
H16 H 1.0331 -0.4278 -0.0720 0.053 Uiso 1 1 calc R . .
C21 C 1.24548(19) -0.13885(16) -0.07550(11) 0.0334(5) Uani 1 1 d . . .
C22 C 1.2954(3) -0.0908(2) -0.01335(14) 0.0576(8) Uani 1 1 d . . .
H22 H 1.2955 -0.1264 0.0181 0.069 Uiso 1 1 calc R . .
C23 C 1.3446(3) 0.0079(2) 0.00285(18) 0.0804(12) Uani 1 1 d . . .
H23 H 1.3772 0.0399 0.0454 0.096 Uiso 1 1 calc R . .
C24 C 1.3465(3) 0.0603(2) -0.0433(2) 0.0751(11) Uani 1 1 d . . .
H24 H 1.3827 0.1274 -0.0326 0.090 Uiso 1 1 calc R . .
C25 C 1.2963(2) 0.01481(19) -0.10356(16) 0.0560(8) Uani 1 1 d . . .
H25 H 1.2957 0.0511 -0.1348 0.067 Uiso 1 1 calc R . .
C26 C 1.2455(2) -0.08442(17) -0.12001(13) 0.0398(6) Uani 1 1 d . . .
H26 H 1.2106 -0.1150 -0.1623 0.048 Uiso 1 1 calc R . .
C31 C 1.30928(19) -0.31514(16) -0.04786(9) 0.0289(5) Uani 1 1 d . . .
C32 C 1.4257(2) -0.31033(17) -0.06653(10) 0.0349(5) Uani 1 1 d . . .
H32 H 1.4392 -0.2876 -0.1027 0.042 Uiso 1 1 calc R . .
C33 C 1.5218(2) -0.33869(19) -0.03230(12) 0.0447(6) Uani 1 1 d . . .
H33 H 1.6006 -0.3357 -0.0453 0.054 Uiso 1 1 calc R . .
C34 C 1.5030(3) -0.3712(2) 0.02057(12) 0.0554(8) Uani 1 1 d . . .
H34 H 1.5690 -0.3898 0.0442 0.066 Uiso 1 1 calc R . .
C35 C 1.3896(3) -0.3766(2) 0.03900(12) 0.0537(7) Uani 1 1 d . . .
H35 H 1.3771 -0.4002 0.0750 0.064 Uiso 1 1 calc R . .
C36 C 1.2916(2) -0.34773(19) 0.00546(10) 0.0414(6) Uani 1 1 d . . .
H36 H 1.2133 -0.3505 0.0192 0.050 Uiso 1 1 calc R . .
P3 P 0.99233(4) -0.31961(4) -0.23195(2) 0.02011(10) Uani 1 1 d . . .
C71 C 0.96435(18) -0.36043(15) -0.31938(9) 0.0239(4) Uani 1 1 d . . .
C72 C 1.0606(2) -0.36084(16) -0.35585(9) 0.0290(5) Uani 1 1 d . . .
H72 H 1.1408 -0.3451 -0.3356 0.035 Uiso 1 1 calc R . .
C73 C 1.0402(2) -0.38414(16) -0.42180(10) 0.0335(5) Uani 1 1 d . . .
H73 H 1.1064 -0.3831 -0.4462 0.040 Uiso 1 1 calc R . .
C74 C 0.9245(2) -0.40865(18) -0.45186(10) 0.0375(5) Uani 1 1 d . . .
H74 H 0.9107 -0.4240 -0.4968 0.045 Uiso 1 1 calc R . .
C75 C 0.8293(2) -0.4108(2) -0.41647(10) 0.0452(6) Uani 1 1 d . . .
H75 H 0.7497 -0.4290 -0.4372 0.054 Uiso 1 1 calc R . .
C76 C 0.8485(2) -0.38654(19) -0.35046(10) 0.0371(5) Uani 1 1 d . . .
H76 H 0.7818 -0.3879 -0.3265 0.045 Uiso 1 1 calc R . .
C81 C 0.84773(17) -0.36041(16) -0.20919(9) 0.0242(4) Uani 1 1 d . . .
C82 C 0.74807(19) -0.30288(18) -0.20966(10) 0.0356(5) Uani 1 1 d . . .
H82 H 0.7578 -0.2385 -0.2174 0.043 Uiso 1 1 calc R . .
C83 C 0.6354(2) -0.3390(2) -0.19897(12) 0.0422(6) Uani 1 1 d . . .
H83 H 0.5686 -0.2991 -0.1990 0.051 Uiso 1 1 calc R . .
C84 C 0.6205(2) -0.4318(2) -0.18841(11) 0.0443(6) Uani 1 1 d . . .
H84 H 0.5434 -0.4561 -0.1807 0.053 Uiso 1 1 calc R . .
C85 C 0.7169(2) -0.4906(2) -0.18885(12) 0.0425(6) Uani 1 1 d . . .
H85 H 0.7058 -0.5556 -0.1822 0.051 Uiso 1 1 calc R . .
C86 C 0.83025(19) -0.45458(17) -0.19909(10) 0.0324(5) Uani 1 1 d . . .
H86 H 0.8964 -0.4951 -0.1991 0.039 Uiso 1 1 calc R . .
C91 C 0.98606(18) -0.18314(15) -0.21509(9) 0.0261(4) Uani 1 1 d . . .
C92 C 0.9470(2) -0.12763(17) -0.15830(10) 0.0331(5) Uani 1 1 d . . .
H92 H 0.9203 -0.1616 -0.1290 0.040 Uiso 1 1 calc R . .
C93 C 0.9470(2) -0.02364(18) -0.14431(12) 0.0441(6) Uani 1 1 d . . .
H93 H 0.9189 0.0129 -0.1059 0.053 Uiso 1 1 calc R . .
C94 C 0.9873(3) 0.02687(19) -0.18569(13) 0.0486(7) Uani 1 1 d . . .
H94 H 0.9884 0.0982 -0.1756 0.058 Uiso 1 1 calc R . .
C95 C 1.0266(3) -0.02716(18) -0.24270(12) 0.0448(6) Uani 1 1 d . . .
H95 H 1.0538 0.0073 -0.2717 0.054 Uiso 1 1 calc R . .
C96 C 1.0258(2) -0.13095(16) -0.25678(10) 0.0335(5) Uani 1 1 d . . .
H96 H 1.0529 -0.1673 -0.2956 0.040 Uiso 1 1 calc R . .
C7 C 1.4153(9) -0.3563(7) -0.3855(4) 0.068(3) Uani 0.50 1 d PD A 1
H7A H 1.3399 -0.3812 -0.3719 0.082 Uiso 0.50 1 calc PR A 1
H7B H 1.4341 -0.2849 -0.3610 0.082 Uiso 0.50 1 calc PR A 1
Cl4 Cl 1.3916(5) -0.3630(4) -0.46590(15) 0.0840(11) Uani 0.50 1 d PD A 1
Cl5 Cl 1.53223(16) -0.4262(2) -0.36782(11) 0.0824(6) Uani 0.50 1 d PD A 1
C101 C 1.2335(4) -0.2285(4) 0.1792(2) 0.0577(12) Uani 0.750(8) 1 d PD B 1
C102 C 1.3740(6) -0.1952(5) 0.1983(3) 0.108(3) Uani 0.750(8) 1 d PD B 1
C103 C 1.4336(8) -0.1258(7) 0.1790(4) 0.138(3) Uani 0.750(8) 1 d PD B 1
C104 C 1.4263(11) -0.0307(6) 0.2200(4) 0.176(5) Uani 0.750(8) 1 d PD B 1
C105 C 1.4393(8) 0.0801(4) 0.2151(4) 0.096(3) Uani 0.750(8) 1 d PD B 1
C7' C 1.4880(6) -0.4003(6) -0.4459(3) 0.074(2) Uani 0.50 1 d PD C 2
H7'A H 1.5632 -0.3641 -0.4520 0.089 Uiso 0.50 1 calc PR C 2
H7'B H 1.4974 -0.4735 -0.4601 0.089 Uiso 0.50 1 calc PR C 2
Cl4' Cl 1.3700(4) -0.3724(3) -0.49085(14) 0.0706(8) Uani 0.50 1 d PD C 2
Cl5' Cl 1.4664(4) -0.3664(3) -0.36504(15) 0.1189(15) Uani 0.50 1 d PD C 2
C106 C 1.2586(13) -0.1941(12) 0.1693(6) 0.045(3) Uiso 0.250(8) 1 d PD B 2
C107 C 1.331(2) -0.116(2) 0.1760(12) 0.149(10) Uiso 0.250(8) 1 d PD B 2
C108 C 1.4117(17) -0.0782(15) 0.2214(9) 0.073(5) Uiso 0.250(8) 1 d PD B 2
C109 C 1.3974(14) -0.0306(11) 0.1793(8) 0.075(5) Uiso 0.250(8) 1 d PD B 2
C110 C 1.4563(19) 0.0561(14) 0.2173(9) 0.058(5) Uiso 0.250(8) 1 d PD B 2
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'
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'
Cl Cl 0.1484 0.1585 '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
C4 Mo C3 76.37(9) . . y
C4 Mo C5 75.15(9) . . y
C3 Mo C5 122.51(8) . . y
C4 Mo B3 87.49(8) . . ?
C3 Mo B3 90.08(8) . . ?
C5 Mo B3 136.56(8) . . ?
C4 Mo B4 81.30(8) . . ?
C3 Mo B4 130.72(8) . . ?
C5 Mo B4 92.29(8) . . ?
B3 Mo B4 45.22(7) . . ?
C4 Mo B2 128.59(8) . . ?
C3 Mo B2 83.97(8) . . ?
C5 Mo B2 150.36(8) . . ?
B3 Mo B2 45.08(7) . . ?
B4 Mo B2 76.66(8) . . ?
C4 Mo B5 117.89(8) . . ?
C3 Mo B5 157.19(8) . . ?
C5 Mo B5 79.75(8) . . ?
B3 Mo B5 73.80(8) . . ?
B4 Mo B5 43.93(8) . . ?
B2 Mo B5 73.22(8) . . ?
C4 Mo C1 153.59(8) . . ?
C3 Mo C1 118.42(8) . . ?
C5 Mo C1 108.90(8) . . ?
B3 Mo C1 71.63(7) . . ?
B4 Mo C1 72.54(8) . . ?
B2 Mo C1 41.66(7) . . ?
B5 Mo C1 41.55(8) . . ?
C4 Mo P2 119.63(6) . . y
C3 Mo P2 76.32(6) . . y
C5 Mo P2 76.20(6) . . y
B3 Mo P2 144.58(5) . . y
B4 Mo P2 151.25(6) . . ?
B2 Mo P2 100.35(6) . . ?
B5 Mo P2 107.50(6) . . ?
C1 Mo P2 86.20(5) . . ?
O3 C3 Mo 176.83(19) . . y
O4 C4 Mo 177.75(19) . . y
O5 C5 Mo 175.29(19) . . y
C51 P2 C41 102.85(10) . . ?
C51 P2 C61 103.28(10) . . ?
C41 P2 C61 103.98(10) . . ?
C51 P2 Mo 114.89(7) . . ?
C41 P2 Mo 116.42(7) . . ?
C61 P2 Mo 113.81(7) . . ?
C46 C41 C42 118.4(2) . . ?
C46 C41 P2 121.57(17) . . ?
C42 C41 P2 119.99(17) . . ?
C43 C42 C41 120.7(2) . . ?
C44 C43 C42 120.4(2) . . ?
C43 C44 C45 119.9(2) . . ?
C44 C45 C46 120.0(3) . . ?
C41 C46 C45 120.6(2) . . ?
C52 C51 C56 118.3(2) . . ?
C52 C51 P2 122.22(18) . . ?
C56 C51 P2 119.48(16) . . ?
C51 C52 C53 119.8(2) . . ?
C54 C53 C52 120.7(3) . . ?
C53 C54 C55 119.9(3) . . ?
C54 C55 C56 119.6(2) . . ?
C55 C56 C51 121.6(2) . . ?
C66 C61 C62 119.3(2) . . ?
C66 C61 P2 119.19(18) . . ?
C62 C61 P2 121.48(18) . . ?
C63 C62 C61 119.5(3) . . ?
C64 C63 C62 120.6(3) . . ?
C65 C64 C63 119.6(2) . . ?
C64 C65 C66 120.5(3) . . ?
C65 C66 C61 120.5(3) . . ?
B5 C1 B2 113.45(15) . . ?
B5 C1 B6 113.11(16) . . ?
B2 C1 B6 63.57(12) . . ?
B5 C1 B10 61.62(13) . . ?
B2 C1 B10 114.70(16) . . ?
B6 C1 B10 62.35(13) . . ?
B5 C1 Mo 68.78(10) . . ?
B2 C1 Mo 68.37(10) . . ?
B6 C1 Mo 127.64(13) . . ?
B10 C1 Mo 126.64(14) . . ?
C1 B2 B7 102.40(15) . . ?
C1 B2 B6 58.44(12) . . ?
B7 B2 B6 58.53(12) . . ?
C1 B2 B3 104.10(15) . . ?
B7 B2 B3 59.61(12) . . ?
B6 B2 B3 107.19(15) . . ?
C1 B2 Mo 69.97(10) . . ?
B7 B2 Mo 120.52(13) . . ?
B6 B2 Mo 124.48(13) . . ?
B3 B2 Mo 65.49(9) . . ?
B8 B3 B7 58.49(12) . . ?
B8 B3 B2 106.30(14) . . ?
B7 B3 B2 58.99(12) . . ?
B8 B3 B4 59.75(12) . . ?
B7 B3 B4 107.36(14) . . ?
B2 B3 B4 109.74(15) . . ?
B8 B3 Mo 123.51(13) . . ?
B7 B3 Mo 123.55(13) . . ?
B2 B3 Mo 69.43(10) . . ?
B4 B3 Mo 69.01(10) . . ?
B8 B3 Ru 63.29(9) . . ?
B7 B3 Ru 66.30(10) . . ?
B2 B3 Ru 117.77(12) . . ?
B4 B3 Ru 112.92(12) . . ?
Mo B3 Ru 169.59(10) . . y
B8 B4 B5 103.14(15) . . ?
B8 B4 B9 58.67(12) . . ?
B5 B4 B9 59.27(12) . . ?
B8 B4 B3 58.56(12) . . ?
B5 B4 B3 104.19(15) . . ?
B9 B4 B3 106.49(15) . . ?
B8 B4 Mo 119.52(13) . . ?
B5 B4 Mo 68.73(10) . . ?
B9 B4 Mo 123.66(14) . . ?
B3 B4 Mo 65.77(9) . . ?
C1 B5 B10 59.61(13) . . ?
C1 B5 B9 107.15(16) . . ?
B10 B5 B9 60.68(13) . . ?
C1 B5 B4 108.40(15) . . ?
B10 B5 B4 110.47(16) . . ?
B9 B5 B4 60.85(12) . . ?
C1 B5 Mo 69.67(10) . . ?
B10 B5 Mo 125.63(14) . . ?
B9 B5 Mo 123.81(13) . . ?
B4 B5 Mo 67.34(10) . . ?
C1 B6 B7 102.86(15) . . ?
C1 B6 B10 58.99(13) . . ?
B7 B6 B10 105.88(16) . . ?
C1 B6 B11 104.70(16) . . ?
B7 B6 B11 60.08(12) . . ?
B10 B6 B11 59.07(13) . . ?
C1 B6 B2 57.99(12) . . ?
B7 B6 B2 59.59(12) . . ?
B10 B6 B2 107.40(16) . . ?
B11 B6 B2 108.60(15) . . ?
B8 B7 B6 109.50(16) . . ?
B8 B7 B2 109.49(15) . . ?
B6 B7 B2 61.88(12) . . ?
B8 B7 B11 60.45(12) . . ?
B6 B7 B11 61.17(13) . . ?
B2 B7 B11 111.32(16) . . ?
B8 B7 B3 60.07(12) . . ?
B6 B7 B3 111.30(15) . . ?
B2 B7 B3 61.39(12) . . ?
B11 B7 B3 110.29(15) . . ?
B8 B7 Ru 65.44(10) . . ?
B6 B7 Ru 173.16(14) . . ?
B2 B7 Ru 123.53(12) . . ?
B11 B7 Ru 112.00(13) . . ?
B3 B7 Ru 70.71(10) . . ?
B7 B8 B3 61.45(12) . . ?
B7 B8 B9 110.13(16) . . ?
B3 B8 B9 111.32(15) . . ?
B7 B8 B11 61.06(12) . . ?
B3 B8 B11 111.92(15) . . ?
B9 B8 B11 61.19(13) . . ?
B7 B8 B4 111.30(15) . . ?
B3 B8 B4 61.69(12) . . ?
B9 B8 B4 61.55(12) . . ?
B11 B8 B4 112.07(16) . . ?
B7 B8 Ru 71.34(10) . . ?
B3 B8 Ru 73.58(10) . . ?
B9 B8 Ru 175.06(14) . . ?
B11 B8 Ru 116.91(13) . . ?
B4 B8 Ru 122.68(13) . . ?
B8 B9 B5 104.45(15) . . ?
B8 B9 B10 105.11(16) . . ?
B5 B9 B10 59.14(13) . . ?
B8 B9 B11 59.56(12) . . ?
B5 B9 B11 106.05(16) . . ?
B10 B9 B11 59.01(13) . . ?
B8 B9 B4 59.79(12) . . ?
B5 B9 B4 59.89(12) . . ?
B10 B9 B4 108.44(16) . . ?
B11 B9 B4 109.30(15) . . ?
C1 B10 B5 58.77(12) . . ?
C1 B10 B11 105.70(16) . . ?
B5 B10 B11 108.10(16) . . ?
C1 B10 B6 58.66(13) . . ?
B5 B10 B6 107.75(16) . . ?
B11 B10 B6 60.67(13) . . ?
C1 B10 B9 106.11(16) . . ?
B5 B10 B9 60.18(13) . . ?
B11 B10 B9 60.56(13) . . ?
B6 B10 B9 109.34(16) . . ?
B8 B11 B10 105.98(16) . . ?
B8 B11 B7 58.49(12) . . ?
B10 B11 B7 105.78(16) . . ?
B8 B11 B9 59.26(12) . . ?
B10 B11 B9 60.43(14) . . ?
B7 B11 B9 106.53(15) . . ?
B8 B11 B6 105.99(15) . . ?
B10 B11 B6 60.26(13) . . ?
B7 B11 B6 58.75(12) . . ?
B9 B11 B6 108.92(16) . . ?
H8 Ru H3 92.8(9) . . y
H8 Ru H7 95.6(9) . . y
H3 Ru H7 83.3(8) . . y
H8 Ru P3 88.9(7) . . y
H3 Ru P3 89.1(6) . . y
H7 Ru P3 171.3(5) . . y
H8 Ru B8 33.7(7) . . ?
H3 Ru B8 69.4(6) . . ?
H7 Ru B8 69.4(6) . . ?
P3 Ru B8 111.77(6) . . y
H8 Ru P1 87.3(6) . . y
H3 Ru P1 173.3(6) . . y
H7 Ru P1 90.0(5) . . y
P3 Ru P1 97.59(3) . . y
B8 Ru P1 107.70(5) . . y
H8 Ru B7 74.1(7) . . ?
H3 Ru B7 67.1(6) . . ?
H7 Ru B7 28.1(6) . . ?
P3 Ru B7 149.49(5) . . y
B8 Ru B7 43.22(7) . . y
P1 Ru B7 106.53(5) . . y
H8 Ru Cl1 175.6(7) . . y
H3 Ru Cl1 84.6(6) . . y
H7 Ru Cl1 80.5(6) . . y
P3 Ru Cl1 94.61(2) . . y
B8 Ru Cl1 141.88(6) . . y
P1 Ru Cl1 94.88(3) . . y
B7 Ru Cl1 101.53(6) . . y
H8 Ru B3 72.6(7) . . ?
H3 Ru B3 28.4(6) . . ?
H7 Ru B3 66.5(6) . . ?
P3 Ru B3 108.11(5) . . y
B8 Ru B3 43.13(7) . . y
P1 Ru B3 146.62(5) . . y
B7 Ru B3 42.99(7) . . y
Cl1 Ru B3 103.67(5) . . y
C11 P1 C31 103.20(10) . . ?
C11 P1 C21 104.57(11) . . ?
C31 P1 C21 98.07(10) . . ?
C11 P1 Ru 115.39(7) . . ?
C31 P1 Ru 109.24(7) . . ?
C21 P1 Ru 123.37(8) . . ?
C12 C11 C16 119.0(2) . . ?
C12 C11 P1 121.82(19) . . ?
C16 C11 P1 119.14(17) . . ?
C13 C12 C11 120.0(3) . . ?
C14 C13 C12 120.8(3) . . ?
C13 C14 C15 120.4(3) . . ?
C14 C15 C16 120.0(3) . . ?
C11 C16 C15 119.8(3) . . ?
C26 C21 C22 118.1(2) . . ?
C26 C21 P1 122.96(17) . . ?
C22 C21 P1 118.9(2) . . ?
C23 C22 C21 120.9(3) . . ?
C22 C23 C24 119.9(3) . . ?
C25 C24 C23 119.6(3) . . ?
C24 C25 C26 120.7(3) . . ?
C21 C26 C25 120.8(3) . . ?
C36 C31 C32 119.1(2) . . ?
C36 C31 P1 124.39(17) . . ?
C32 C31 P1 116.50(16) . . ?
C33 C32 C31 120.2(2) . . ?
C34 C33 C32 120.2(2) . . ?
C35 C34 C33 120.1(2) . . ?
C34 C35 C36 120.8(3) . . ?
C31 C36 C35 119.7(2) . . ?
C91 P3 C81 102.71(10) . . ?
C91 P3 C71 102.05(9) . . ?
C81 P3 C71 101.42(9) . . ?
C91 P3 Ru 117.38(7) . . ?
C81 P3 Ru 119.65(7) . . ?
C71 P3 Ru 111.14(7) . . ?
C76 C71 C72 118.44(18) . . ?
C76 C71 P3 121.76(16) . . ?
C72 C71 P3 119.73(15) . . ?
C73 C72 C71 120.5(2) . . ?
C74 C73 C72 120.3(2) . . ?
C75 C74 C73 119.6(2) . . ?
C74 C75 C76 120.6(2) . . ?
C71 C76 C75 120.5(2) . . ?
C86 C81 C82 118.32(19) . . ?
C86 C81 P3 120.38(16) . . ?
C82 C81 P3 120.79(16) . . ?
C83 C82 C81 120.7(2) . . ?
C84 C83 C82 120.0(2) . . ?
C83 C84 C85 120.3(2) . . ?
C84 C85 C86 120.0(2) . . ?
C81 C86 C85 120.7(2) . . ?
C96 C91 C92 118.2(2) . . ?
C96 C91 P3 121.03(16) . . ?
C92 C91 P3 120.73(16) . . ?
C93 C92 C91 120.8(2) . . ?
C94 C93 C92 120.4(2) . . ?
C93 C94 C95 119.7(2) . . ?
C96 C95 C94 119.8(2) . . ?
C95 C96 C91 121.1(2) . . ?
Cl4 C7 Cl5 112.9(5) . . ?
C103 C102 C101 124.3(7) . . ?
C102 C103 C104 110.5(8) . . ?
C103 C104 C105 135.7(9) . . ?
Cl4' C7' Cl5' 111.5(4) . . ?
C108 C107 C106 127(2) . . ?
C108 C107 C109 58.9(11) . . ?
C106 C107 C109 174(3) . . ?
C107 C108 C109 63.5(16) . . ?
C107 C108 C110 106.6(17) . . ?
C109 C108 C110 44.9(9) . . ?
C108 C109 C107 57.7(10) . . ?
C108 C109 C110 93.7(17) . . ?
C107 C109 C110 146.9(19) . . ?
C109 C110 C108 41.4(9) . . ?
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
Mo C4 1.992(2) . y
Mo C3 2.013(2) . y
Mo C5 2.028(2) . y
Mo B3 2.326(2) . y
Mo B4 2.381(2) . y
Mo B2 2.393(2) . y
Mo B5 2.404(2) . y
Mo C1 2.419(2) . y
Mo P2 2.5636(7) . y
C3 O3 1.143(2) . y
C4 O4 1.139(3) . y
C5 O5 1.136(3) . y
P2 C51 1.829(2) . ?
P2 C41 1.834(2) . ?
P2 C61 1.837(2) . ?
C41 C46 1.391(3) . ?
C41 C42 1.392(3) . ?
C42 C43 1.388(3) . ?
C43 C44 1.371(4) . ?
C44 C45 1.379(4) . ?
C45 C46 1.394(4) . ?
C51 C52 1.381(3) . ?
C51 C56 1.389(3) . ?
C52 C53 1.397(4) . ?
C53 C54 1.364(4) . ?
C54 C55 1.374(4) . ?
C55 C56 1.374(3) . ?
C61 C66 1.390(3) . ?
C61 C62 1.395(3) . ?
C62 C63 1.390(3) . ?
C63 C64 1.388(4) . ?
C64 C65 1.374(4) . ?
C65 C66 1.382(3) . ?
C1 B5 1.711(3) . ?
C1 B2 1.711(3) . ?
C1 B6 1.720(3) . ?
C1 B10 1.726(3) . ?
B2 B7 1.767(3) . ?
B2 B6 1.807(3) . ?
B2 B3 1.810(3) . ?
B3 B8 1.755(3) . ?
B3 B7 1.778(3) . ?
B3 B4 1.810(3) . ?
B3 Ru 2.462(2) . y
B4 B8 1.776(3) . ?
B4 B5 1.790(3) . ?
B4 B9 1.807(3) . ?
B5 B10 1.760(3) . ?
B5 B9 1.779(3) . ?
B6 B7 1.748(3) . ?
B6 B10 1.784(3) . ?
B6 B11 1.791(3) . ?
B7 B8 1.726(3) . ?
B7 B11 1.772(3) . ?
B7 Ru 2.388(2) . y
B8 B9 1.756(3) . ?
B8 B11 1.761(3) . ?
B8 Ru 2.292(2) . y
B9 B10 1.788(3) . ?
B9 B11 1.790(3) . ?
B10 B11 1.762(3) . ?
Ru H8 1.73(2) . y
Ru H3 2.00(2) . y
Ru H7 2.01(2) . y
Ru P3 2.2892(6) . y
Ru P1 2.3011(7) . y
Ru Cl1 2.3931(7) . y
P1 C11 1.832(2) . ?
P1 C31 1.837(2) . ?
P1 C21 1.839(2) . ?
C11 C12 1.392(3) . ?
C11 C16 1.393(3) . ?
C12 C13 1.391(3) . ?
C13 C14 1.359(4) . ?
C14 C15 1.377(4) . ?
C15 C16 1.402(3) . ?
C21 C26 1.383(3) . ?
C21 C22 1.399(3) . ?
C22 C23 1.381(4) . ?
C23 C24 1.393(5) . ?
C24 C25 1.360(4) . ?
C25 C26 1.394(3) . ?
C31 C36 1.387(3) . ?
C31 C32 1.399(3) . ?
C32 C33 1.389(3) . ?
C33 C34 1.379(4) . ?
C34 C35 1.365(4) . ?
C35 C36 1.400(3) . ?
P3 C91 1.828(2) . ?
P3 C81 1.832(2) . ?
P3 C71 1.8442(19) . ?
C71 C76 1.389(3) . ?
C71 C72 1.394(3) . ?
C72 C73 1.393(3) . ?
C73 C74 1.378(3) . ?
C74 C75 1.373(3) . ?
C75 C76 1.392(3) . ?
C81 C86 1.383(3) . ?
C81 C82 1.403(3) . ?
C82 C83 1.388(3) . ?
C83 C84 1.367(4) . ?
C84 C85 1.382(3) . ?
C85 C86 1.391(3) . ?
C91 C96 1.394(3) . ?
C91 C92 1.398(3) . ?
C92 C93 1.386(3) . ?
C93 C94 1.374(4) . ?
C94 C95 1.397(3) . ?
C95 C96 1.383(3) . ?
C7 Cl4 1.740(9) . ?
C7 Cl5 1.743(9) . ?
C101 C102 1.595(8) . ?
C102 C103 1.316(8) . ?
C103 C104 1.392(10) . ?
C104 C105 1.561(8) . ?
C7' Cl4' 1.699(8) . ?
C7' Cl5' 1.754(8) . ?
C106 C107 1.286(16) . ?
C107 C108 1.258(17) . ?
C107 C109 1.33(2) . ?
C108 C109 1.274(16) . ?
C108 C110 1.92(3) . ?
C109 C110 1.359(16) . ?
