# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Hong Yan'
_publ_contact_author_email       HYAN1965@NJU.EDU.CN

_publ_section_title              
;
Metal-induced B?H activation. Addition of
ethynylferrocene to (p-cymene)Ru-, (p-cymene)Os- and Cp*Ir- halfsandwich
complexes containing a chelating
1,2-dicarba-closo-dodecaborane-1,2-dichalcogenolate ligand: synthesis,
structure and in vitro cooperativity on cellular uptake of an anticancer
drug
;
loop_
_publ_author_name
'Hong Yan.'
'Dadong Guo.'
'Yi-Zhi Li.'
'Xuemei Wang.'
'Dehong Wu.'
'Chunhui Wu.'

# Attachment 'wu04.cif'

data_4S
_database_code_depnum_ccdc_archive 'CCDC 662867'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H34 B10 Fe Ru S2'
_chemical_formula_sum            'C24 H34 B10 Fe Ru S2'
_chemical_formula_weight         651.65

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'
Ru Ru -1.2594 0.8363 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n '
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.0731(12)
_cell_length_b                   10.8897(11)
_cell_length_c                   22.075(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.646(2)
_cell_angle_gamma                90.00
_cell_volume                     2852.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5274
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      27.93

_exptl_crystal_description       block
_exptl_crystal_colour            deep-red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14958
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5589
_reflns_number_gt                4669
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+0.88P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5589
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1044
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
B3 B 0.4221(4) 1.1588(4) 0.1142(2) 0.0437(12) Uani 1 1 d . . .
H3 H 0.5018 1.1711 0.1182 0.052 Uiso 1 1 d R . .
B4 B 0.3494(5) 1.1817(4) 0.1766(2) 0.0477(13) Uani 1 1 d . . .
H4 H 0.3881 1.2086 0.2164 0.057 Uiso 1 1 d R . .
B5 B 0.2385(4) 1.0723(4) 0.1690(2) 0.0404(11) Uani 1 1 d . . .
H5 H 0.2181 1.0404 0.2060 0.049 Uiso 1 1 d R . .
B6 B 0.2441(3) 0.9772(4) 0.1028(2) 0.0320(9) Uani 1 1 d . . .
B7 B 0.3251(5) 1.2783(4) 0.1109(3) 0.0531(15) Uani 1 1 d . . .
H7 H 0.3473 1.3630 0.1133 0.064 Uiso 1 1 d R . .
B8 B 0.2108(5) 1.2258(5) 0.1445(3) 0.0535(14) Uani 1 1 d . . .
H8 H 0.1687 1.2810 0.1654 0.064 Uiso 1 1 d R . .
B9 B 0.1452(4) 1.1003(4) 0.0993(2) 0.0438(12) Uani 1 1 d . . .
H9 H 0.0658 1.0849 0.0945 0.053 Uiso 1 1 d R . .
B10 B 0.2169(4) 1.0825(4) 0.0388(2) 0.0395(11) Uani 1 1 d . . .
H10 H 0.1813 1.0536 -0.0012 0.047 Uiso 1 1 d R . .
B11 B 0.3279(4) 1.1904(4) 0.0445(3) 0.0479(13) Uani 1 1 d . . .
H11 H 0.3561 1.2209 0.0095 0.058 Uiso 1 1 d R . .
B12 B 0.1968(4) 1.2314(4) 0.0643(3) 0.0490(13) Uani 1 1 d . . .
H12 H 0.1473 1.2889 0.0398 0.059 Uiso 1 1 d R . .
C1 C 0.3640(3) 1.0417(3) 0.14926(17) 0.0322(8) Uani 1 1 d . . .
C2 C 0.3489(3) 1.0445(4) 0.07053(17) 0.0357(9) Uani 1 1 d . . .
C3 C 0.2901(3) 0.7718(4) 0.18386(17) 0.0351(9) Uani 1 1 d . . .
H3A H 0.2600 0.8376 0.2056 0.042 Uiso 1 1 calc R . .
H3B H 0.2771 0.6907 0.1994 0.042 Uiso 1 1 calc R . .
C4 C 0.3961(3) 0.7922(3) 0.16836(17) 0.0315(8) Uani 1 1 d . . .
C5 C 0.4800(3) 0.6934(3) 0.16731(17) 0.0324(8) Uani 1 1 d . . .
C6 C 0.5795(3) 0.7022(4) 0.14241(19) 0.0466(11) Uani 1 1 d . . .
H6 H 0.6074 0.7758 0.1246 0.056 Uiso 1 1 calc R . .
C7 C 0.6314(4) 0.5859(5) 0.1480(2) 0.0587(13) Uani 1 1 d . . .
H7A H 0.7021 0.5649 0.1347 0.070 Uiso 1 1 calc R . .
C8 C 0.5653(4) 0.5051(4) 0.1761(2) 0.0563(13) Uani 1 1 d . . .
H8A H 0.5815 0.4182 0.1854 0.068 Uiso 1 1 calc R . .
C9 C 0.4727(3) 0.5713(4) 0.1890(2) 0.0473(11) Uani 1 1 d . . .
H9A H 0.4125 0.5386 0.2087 0.057 Uiso 1 1 calc R . .
C10 C 0.6116(5) 0.7438(6) 0.3110(3) 0.0683(16) Uani 1 1 d . . .
H10A H 0.5474 0.7918 0.3193 0.082 Uiso 1 1 calc R . .
C11 C 0.6959(6) 0.7866(5) 0.2843(3) 0.0742(19) Uani 1 1 d . . .
H11A H 0.7042 0.8711 0.2706 0.089 Uiso 1 1 calc R . .
C12 C 0.7714(4) 0.6892(8) 0.2815(3) 0.084(2) Uani 1 1 d . . .
H12A H 0.8420 0.6931 0.2656 0.101 Uiso 1 1 calc R . .
C13 C 0.7290(5) 0.5889(5) 0.3070(2) 0.0701(16) Uani 1 1 d . . .
H13 H 0.7632 0.5070 0.3121 0.084 Uiso 1 1 calc R . .
C14 C 0.6313(5) 0.6239(5) 0.3249(2) 0.0712(16) Uani 1 1 d . . .
H14 H 0.5830 0.5706 0.3446 0.085 Uiso 1 1 calc R . .
C15 C 0.2546(4) 0.6832(4) -0.00758(19) 0.0422(10) Uani 1 1 d . . .
C16 C 0.1648(3) 0.7688(4) -0.00986(18) 0.0388(9) Uani 1 1 d . . .
H16 H 0.1593 0.8378 -0.0388 0.047 Uiso 1 1 calc R . .
C17 C 0.0920(3) 0.7648(4) 0.03248(18) 0.0380(9) Uani 1 1 d . . .
H17 H 0.0362 0.8302 0.0326 0.046 Uiso 1 1 calc R . .
C18 C 0.1086(3) 0.6771(4) 0.07977(19) 0.0390(9) Uani 1 1 d . . .
C19 C 0.2002(3) 0.5964(3) 0.08245(19) 0.0397(10) Uani 1 1 d . . .
H19 H 0.2214 0.5454 0.1194 0.048 Uiso 1 1 calc R . .
C20 C 0.2695(4) 0.5953(4) 0.0392(2) 0.0454(10) Uani 1 1 d . . .
H20 H 0.3386 0.5459 0.0468 0.055 Uiso 1 1 calc R . .
C21 C 0.3288(4) 0.6876(5) -0.0547(2) 0.0614(14) Uani 1 1 d . . .
H21A H 0.4027 0.6584 -0.0368 0.092 Uiso 1 1 calc R . .
H21B H 0.3339 0.7706 -0.0686 0.092 Uiso 1 1 calc R . .
H21C H 0.2976 0.6365 -0.0891 0.092 Uiso 1 1 calc R . .
C22 C 0.0289(4) 0.6617(5) 0.1246(2) 0.0555(12) Uani 1 1 d . . .
H22 H 0.0747 0.6385 0.1643 0.067 Uiso 1 1 calc R . .
C23 C -0.0342(5) 0.7768(5) 0.1351(3) 0.0825(18) Uani 1 1 d . . .
H23A H 0.0184 0.8426 0.1467 0.124 Uiso 1 1 calc R . .
H23B H -0.0759 0.7629 0.1675 0.124 Uiso 1 1 calc R . .
H23C H -0.0852 0.7983 0.0979 0.124 Uiso 1 1 calc R . .
C24 C -0.0500(5) 0.5529(6) 0.1030(3) 0.092(2) Uani 1 1 d . . .
H24A H -0.0959 0.5719 0.0638 0.138 Uiso 1 1 calc R . .
H24B H -0.0975 0.5380 0.1327 0.138 Uiso 1 1 calc R . .
H24C H -0.0059 0.4809 0.0992 0.138 Uiso 1 1 calc R . .
Fe1 Fe 0.61722(4) 0.64925(5) 0.23284(3) 0.03669(16) Uani 1 1 d . . .
Ru1 Ru 0.26918(2) 0.79044(3) 0.084570(13) 0.02644(11) Uani 1 1 d . . .
S1 S 0.46388(8) 0.93818(9) 0.18790(5) 0.0367(2) Uani 1 1 d . . .
S2 S 0.40641(8) 0.91016(9) 0.04388(4) 0.0343(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
B3 0.035(3) 0.034(2) 0.057(3) 0.007(2) -0.005(2) -0.006(2)
B4 0.059(3) 0.038(3) 0.040(3) -0.012(2) -0.007(2) 0.006(2)
B5 0.036(2) 0.047(3) 0.039(3) 0.000(2) 0.008(2) 0.009(2)
B6 0.026(2) 0.032(2) 0.035(2) 0.0015(18) -0.0036(18) 0.0008(17)
B7 0.051(3) 0.025(2) 0.072(4) -0.002(2) -0.016(3) -0.001(2)
B8 0.055(3) 0.042(3) 0.060(4) -0.006(3) 0.004(3) 0.018(2)
B9 0.033(2) 0.039(3) 0.056(3) 0.005(2) 0.000(2) 0.008(2)
B10 0.038(3) 0.039(2) 0.037(3) 0.002(2) -0.007(2) 0.001(2)
B11 0.049(3) 0.039(3) 0.052(3) 0.015(2) -0.001(2) -0.004(2)
B12 0.047(3) 0.031(2) 0.060(3) 0.003(2) -0.013(3) 0.005(2)
C1 0.031(2) 0.0312(19) 0.031(2) -0.0014(16) -0.0034(16) 0.0028(16)
C2 0.036(2) 0.038(2) 0.032(2) 0.0022(17) 0.0023(17) 0.0025(17)
C3 0.037(2) 0.041(2) 0.0252(19) 0.0078(16) 0.0007(16) 0.0015(17)
C4 0.030(2) 0.0304(19) 0.030(2) 0.0027(16) -0.0053(16) -0.0001(16)
C5 0.0254(19) 0.036(2) 0.031(2) -0.0033(16) -0.0089(15) 0.0023(16)
C6 0.036(2) 0.066(3) 0.036(2) -0.003(2) 0.0013(18) 0.008(2)
C7 0.045(3) 0.069(3) 0.059(3) -0.022(3) 0.000(2) 0.018(3)
C8 0.049(3) 0.038(2) 0.070(3) -0.017(2) -0.019(2) 0.010(2)
C9 0.034(2) 0.037(2) 0.062(3) -0.005(2) -0.016(2) -0.0007(18)
C10 0.050(3) 0.080(4) 0.067(4) -0.035(3) -0.011(3) 0.008(3)
C11 0.090(5) 0.051(3) 0.061(3) 0.008(3) -0.040(3) -0.026(3)
C12 0.032(3) 0.164(7) 0.049(3) -0.004(4) -0.008(2) -0.021(4)
C13 0.069(4) 0.073(4) 0.055(3) -0.009(3) -0.026(3) 0.034(3)
C14 0.085(4) 0.083(4) 0.042(3) 0.006(3) 0.003(3) -0.015(3)
C15 0.047(2) 0.043(2) 0.033(2) -0.0097(18) -0.0002(19) -0.0068(19)
C16 0.042(2) 0.037(2) 0.033(2) 0.0017(17) -0.0037(18) -0.0048(18)
C17 0.028(2) 0.039(2) 0.042(2) -0.0021(18) -0.0084(18) -0.0070(17)
C18 0.033(2) 0.038(2) 0.043(2) 0.0010(18) -0.0001(18) -0.0120(18)
C19 0.040(2) 0.033(2) 0.041(2) 0.0079(18) -0.0033(19) -0.0056(18)
C20 0.046(2) 0.035(2) 0.051(3) -0.006(2) -0.002(2) 0.0029(19)
C21 0.073(3) 0.073(3) 0.040(3) -0.016(2) 0.016(2) 0.002(3)
C22 0.042(3) 0.071(3) 0.053(3) 0.016(2) 0.008(2) -0.013(2)
C23 0.071(4) 0.099(5) 0.089(4) 0.017(4) 0.043(3) 0.015(3)
C24 0.062(4) 0.102(5) 0.111(5) 0.021(4) 0.015(3) -0.040(4)
Fe1 0.0287(3) 0.0356(3) 0.0406(3) -0.0017(3) -0.0070(2) 0.0049(2)
Ru1 0.02476(17) 0.02691(16) 0.02589(17) 0.00185(12) 0.00011(12) -0.00110(12)
S1 0.0302(5) 0.0327(5) 0.0405(6) -0.0004(4) -0.0107(4) 0.0002(4)
S2 0.0344(5) 0.0347(5) 0.0347(5) 0.0015(4) 0.0085(4) -0.0009(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
B3 C1 1.707(6) . ?
B3 C2 1.717(6) . ?
B3 B7 1.743(7) . ?
B3 B11 1.771(7) . ?
B3 B4 1.782(8) . ?
B3 H3 0.9600 . ?
B4 C1 1.661(6) . ?
B4 B8 1.759(7) . ?
B4 B7 1.771(8) . ?
B4 B5 1.777(7) . ?
B4 H4 0.9601 . ?
B5 C1 1.685(6) . ?
B5 B9 1.758(6) . ?
B5 B8 1.770(7) . ?
B5 B6 1.802(6) . ?
B5 H5 0.9601 . ?
B6 C2 1.725(6) . ?
B6 C1 1.758(5) . ?
B6 B9 1.787(6) . ?
B6 B10 1.803(6) . ?
B6 Ru1 2.106(4) . ?
B7 B11 1.757(8) . ?
B7 B12 1.768(7) . ?
B7 B8 1.776(9) . ?
B7 H7 0.9600 . ?
B8 B12 1.747(8) . ?
B8 B9 1.789(7) . ?
B8 H8 0.9600 . ?
B9 B10 1.731(7) . ?
B9 B12 1.789(7) . ?
B9 H9 0.9601 . ?
B10 C2 1.670(6) . ?
B10 B12 1.749(7) . ?
B10 B11 1.769(7) . ?
B10 H10 0.9600 . ?
B11 C2 1.693(6) . ?
B11 B12 1.775(8) . ?
B11 H11 0.9600 . ?
B12 H12 0.9599 . ?
C1 C2 1.714(5) . ?
C1 S1 1.753(4) . ?
C2 S2 1.766(4) . ?
C3 C4 1.401(5) . ?
C3 Ru1 2.169(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.481(5) . ?
C4 S1 1.803(4) . ?
C4 Ru1 2.173(4) . ?
C5 C6 1.414(6) . ?
C5 C9 1.422(5) . ?
C5 Fe1 2.046(3) . ?
C6 C7 1.407(6) . ?
C6 Fe1 2.047(4) . ?
C6 H6 0.9800 . ?
C7 C8 1.406(7) . ?
C7 Fe1 2.033(5) . ?
C7 H7A 0.9800 . ?
C8 C9 1.404(6) . ?
C8 Fe1 2.034(4) . ?
C8 H8A 0.9800 . ?
C9 Fe1 2.019(4) . ?
C9 H9A 0.9800 . ?
C10 C11 1.348(8) . ?
C10 C14 1.353(8) . ?
C10 Fe1 2.020(5) . ?
C10 H10A 0.9800 . ?
C11 C12 1.408(8) . ?
C11 Fe1 2.008(5) . ?
C11 H11A 0.9800 . ?
C12 C13 1.371(8) . ?
C12 Fe1 2.017(5) . ?
C12 H12A 0.9800 . ?
C13 C14 1.366(8) . ?
C13 Fe1 2.029(4) . ?
C13 H13 0.9800 . ?
C14 Fe1 2.026(5) . ?
C14 H14 0.9800 . ?
C15 C20 1.395(6) . ?
C15 C16 1.424(6) . ?
C15 C21 1.494(6) . ?
C15 Ru1 2.324(4) . ?
C16 C17 1.397(6) . ?
C16 Ru1 2.240(4) . ?
C16 H16 0.9800 . ?
C17 C18 1.402(5) . ?
C17 Ru1 2.251(4) . ?
C17 H17 0.9800 . ?
C18 C19 1.405(6) . ?
C18 C22 1.511(6) . ?
C18 Ru1 2.284(4) . ?
C19 C20 1.381(6) . ?
C19 Ru1 2.269(4) . ?
C19 H19 0.9800 . ?
C20 Ru1 2.350(4) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.508(7) . ?
C22 C24 1.539(7) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
Ru1 S2 2.4086(10) . ?

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
C1 B3 C2 60.1(2) . . ?
C1 B3 B7 104.3(4) . . ?
C2 B3 B7 104.2(3) . . ?
C1 B3 B11 106.7(3) . . ?
C2 B3 B11 58.0(2) . . ?
B7 B3 B11 60.0(3) . . ?
C1 B3 B4 56.8(3) . . ?
C2 B3 B4 105.1(3) . . ?
B7 B3 B4 60.3(3) . . ?
B11 B3 B4 108.4(4) . . ?
C1 B3 H3 123.5 . . ?
C2 B3 H3 123.8 . . ?
B7 B3 H3 123.7 . . ?
B11 B3 H3 121.7 . . ?
B4 B3 H3 122.6 . . ?
C1 B4 B8 105.1(3) . . ?
C1 B4 B7 105.1(3) . . ?
B8 B4 B7 60.4(3) . . ?
C1 B4 B5 58.6(2) . . ?
B8 B4 B5 60.1(3) . . ?
B7 B4 B5 108.2(4) . . ?
C1 B4 B3 59.3(3) . . ?
B8 B4 B3 107.1(4) . . ?
B7 B4 B3 58.8(3) . . ?
B5 B4 B3 107.6(3) . . ?
C1 B4 H4 123.1 . . ?
B8 B4 H4 123.4 . . ?
B7 B4 H4 123.1 . . ?
B5 B4 H4 121.4 . . ?
B3 B4 H4 121.5 . . ?
C1 B5 B9 105.6(3) . . ?
C1 B5 B8 103.6(4) . . ?
B9 B5 B8 60.9(3) . . ?
C1 B5 B4 57.3(3) . . ?
B9 B5 B4 108.4(4) . . ?
B8 B5 B4 59.4(3) . . ?
C1 B5 B6 60.4(2) . . ?
B9 B5 B6 60.2(3) . . ?
B8 B5 B6 109.1(3) . . ?
B4 B5 B6 108.7(3) . . ?
C1 B5 H5 122.2 . . ?
B9 B5 H5 125.7 . . ?
B8 B5 H5 122.5 . . ?
B4 B5 H5 118.0 . . ?
B6 B5 H5 122.4 . . ?
C2 B6 C1 58.9(2) . . ?
C2 B6 B9 101.4(3) . . ?
C1 B6 B9 101.4(3) . . ?
C2 B6 B5 103.4(3) . . ?
C1 B6 B5 56.5(2) . . ?
B9 B6 B5 58.7(3) . . ?
C2 B6 B10 56.4(2) . . ?
C1 B6 B10 102.4(3) . . ?
B9 B6 B10 57.6(3) . . ?
B5 B6 B10 104.0(3) . . ?
C2 B6 Ru1 100.9(2) . . ?
C1 B6 Ru1 111.4(2) . . ?
B9 B6 Ru1 146.5(3) . . ?
B5 B6 Ru1 137.6(3) . . ?
B10 B6 Ru1 118.4(3) . . ?
B3 B7 B11 60.8(3) . . ?
B3 B7 B12 108.6(3) . . ?
B11 B7 B12 60.5(3) . . ?
B3 B7 B4 60.9(3) . . ?
B11 B7 B4 109.5(3) . . ?
B12 B7 B4 107.5(4) . . ?
B3 B7 B8 108.1(3) . . ?
B11 B7 B8 108.0(4) . . ?
B12 B7 B8 59.1(3) . . ?
B4 B7 B8 59.5(3) . . ?
B3 B7 H7 122.4 . . ?
B11 B7 H7 121.4 . . ?
B12 B7 H7 121.0 . . ?
B4 B7 H7 121.6 . . ?
B8 B7 H7 121.2 . . ?
B12 B8 B4 109.0(4) . . ?
B12 B8 B5 108.7(4) . . ?
B4 B8 B5 60.5(3) . . ?
B12 B8 B7 60.2(3) . . ?
B4 B8 B7 60.1(3) . . ?
B5 B8 B7 108.3(4) . . ?
B12 B8 B9 60.8(3) . . ?
B4 B8 B9 107.9(3) . . ?
B5 B8 B9 59.2(3) . . ?
B7 B8 B9 108.1(4) . . ?
B12 B8 H8 120.4 . . ?
B4 B8 H8 121.7 . . ?
B5 B8 H8 122.1 . . ?
B7 B8 H8 121.4 . . ?
B9 B8 H8 121.9 . . ?
B10 B9 B5 109.0(3) . . ?
B10 B9 B6 61.6(3) . . ?
B5 B9 B6 61.1(2) . . ?
B10 B9 B8 106.4(4) . . ?
B5 B9 B8 59.9(3) . . ?
B6 B9 B8 109.0(3) . . ?
B10 B9 B12 59.5(3) . . ?
B5 B9 B12 107.4(3) . . ?
B6 B9 B12 109.5(3) . . ?
B8 B9 B12 58.5(3) . . ?
B10 B9 H9 121.9 . . ?
B5 B9 H9 122.1 . . ?
B6 B9 H9 121.4 . . ?
B8 B9 H9 121.6 . . ?
B12 B9 H9 120.8 . . ?
C2 B10 B9 106.2(3) . . ?
C2 B10 B12 105.9(3) . . ?
B9 B10 B12 61.9(3) . . ?
C2 B10 B11 58.9(2) . . ?
B9 B10 B11 110.5(4) . . ?
B12 B10 B11 60.6(3) . . ?
C2 B10 B6 59.4(2) . . ?
B9 B10 B6 60.7(3) . . ?
B12 B10 B6 110.7(3) . . ?
B11 B10 B6 109.9(3) . . ?
C2 B10 H10 122.3 . . ?
B9 B10 H10 122.8 . . ?
B12 B10 H10 122.3 . . ?
B11 B10 H10 119.2 . . ?
B6 B10 H10 119.9 . . ?
C2 B11 B7 104.6(4) . . ?
C2 B11 B10 57.6(2) . . ?
B7 B11 B10 106.9(4) . . ?
C2 B11 B3 59.4(2) . . ?
B7 B11 B3 59.2(3) . . ?
B10 B11 B3 106.8(3) . . ?
C2 B11 B12 103.7(3) . . ?
B7 B11 B12 60.1(3) . . ?
B10 B11 B12 59.1(3) . . ?
B3 B11 B12 107.1(4) . . ?
C2 B11 H11 123.0 . . ?
B7 B11 H11 123.2 . . ?
B10 B11 H11 123.4 . . ?
B3 B11 H11 120.0 . . ?
B12 B11 H11 125.2 . . ?
B8 B12 B10 107.5(3) . . ?
B8 B12 B7 60.7(3) . . ?
B10 B12 B7 107.2(3) . . ?
B8 B12 B11 108.5(4) . . ?
B10 B12 B11 60.3(3) . . ?
B7 B12 B11 59.5(3) . . ?
B8 B12 B9 60.7(3) . . ?
B10 B12 B9 58.6(3) . . ?
B7 B12 B9 108.5(4) . . ?
B11 B12 B9 107.6(3) . . ?
B8 B12 H12 121.9 . . ?
B10 B12 H12 122.1 . . ?
B7 B12 H12 121.8 . . ?
B11 B12 H12 121.0 . . ?
B9 B12 H12 122.2 . . ?
B4 C1 B5 64.2(3) . . ?
B4 C1 B3 63.8(3) . . ?
B5 C1 B3 115.7(3) . . ?
B4 C1 C2 110.7(3) . . ?
B5 C1 C2 109.1(3) . . ?
B3 C1 C2 60.2(2) . . ?
B4 C1 S1 121.5(3) . . ?
B5 C1 S1 124.8(3) . . ?
B3 C1 S1 113.4(3) . . ?
C2 C1 S1 116.1(2) . . ?
B4 C1 B6 116.6(3) . . ?
B5 C1 B6 63.1(2) . . ?
B3 C1 B6 113.4(3) . . ?
C2 C1 B6 59.6(2) . . ?
S1 C1 B6 116.4(2) . . ?
B10 C2 B11 63.5(3) . . ?
B10 C2 C1 110.1(3) . . ?
B11 C2 C1 110.0(3) . . ?
B10 C2 B3 114.1(3) . . ?
B11 C2 B3 62.6(3) . . ?
C1 C2 B3 59.7(2) . . ?
B10 C2 B6 64.1(2) . . ?
B11 C2 B6 117.6(3) . . ?
C1 C2 B6 61.5(2) . . ?
B3 C2 B6 114.6(3) . . ?
B10 C2 S2 118.0(3) . . ?
B11 C2 S2 135.1(3) . . ?
C1 C2 S2 110.4(2) . . ?
B3 C2 S2 126.5(3) . . ?
B6 C2 S2 98.6(2) . . ?
C4 C3 Ru1 71.3(2) . . ?
C4 C3 H3A 116.5 . . ?
Ru1 C3 H3A 116.5 . . ?
C4 C3 H3B 116.5 . . ?
Ru1 C3 H3B 116.5 . . ?
H3A C3 H3B 113.5 . . ?
C3 C4 C5 123.1(3) . . ?
C3 C4 S1 118.4(3) . . ?
C5 C4 S1 111.3(3) . . ?
C3 C4 Ru1 71.0(2) . . ?
C5 C4 Ru1 110.9(2) . . ?
S1 C4 Ru1 115.41(17) . . ?
C6 C5 C9 107.7(4) . . ?
C6 C5 C4 126.1(4) . . ?
C9 C5 C4 126.1(4) . . ?
C6 C5 Fe1 69.8(2) . . ?
C9 C5 Fe1 68.5(2) . . ?
C4 C5 Fe1 128.8(3) . . ?
C7 C6 C5 107.6(4) . . ?
C7 C6 Fe1 69.3(3) . . ?
C5 C6 Fe1 69.7(2) . . ?
C7 C6 H6 126.2 . . ?
C5 C6 H6 126.2 . . ?
Fe1 C6 H6 126.2 . . ?
C8 C7 C6 108.8(4) . . ?
C8 C7 Fe1 69.8(3) . . ?
C6 C7 Fe1 70.4(3) . . ?
C8 C7 H7A 125.6 . . ?
C6 C7 H7A 125.6 . . ?
Fe1 C7 H7A 125.6 . . ?
C9 C8 C7 107.8(4) . . ?
C9 C8 Fe1 69.1(2) . . ?
C7 C8 Fe1 69.7(3) . . ?
C9 C8 H8A 126.1 . . ?
C7 C8 H8A 126.1 . . ?
Fe1 C8 H8A 126.1 . . ?
C8 C9 C5 108.1(4) . . ?
C8 C9 Fe1 70.3(2) . . ?
C5 C9 Fe1 70.5(2) . . ?
C8 C9 H9A 125.9 . . ?
C5 C9 H9A 125.9 . . ?
Fe1 C9 H9A 125.9 . . ?
C11 C10 C14 108.5(5) . . ?
C11 C10 Fe1 70.0(3) . . ?
C14 C10 Fe1 70.7(3) . . ?
C11 C10 H10A 125.7 . . ?
C14 C10 H10A 125.7 . . ?
Fe1 C10 H10A 125.7 . . ?
C10 C11 C12 107.8(5) . . ?
C10 C11 Fe1 70.9(3) . . ?
C12 C11 Fe1 69.9(3) . . ?
C10 C11 H11A 126.1 . . ?
C12 C11 H11A 126.1 . . ?
Fe1 C11 H11A 126.1 . . ?
C13 C12 C11 106.7(5) . . ?
C13 C12 Fe1 70.7(3) . . ?
C11 C12 Fe1 69.2(3) . . ?
C13 C12 H12A 126.6 . . ?
C11 C12 H12A 126.6 . . ?
Fe1 C12 H12A 126.6 . . ?
C14 C13 C12 107.7(5) . . ?
C14 C13 Fe1 70.2(3) . . ?
C12 C13 Fe1 69.7(3) . . ?
C14 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?
Fe1 C13 H13 126.1 . . ?
C10 C14 C13 109.2(5) . . ?
C10 C14 Fe1 70.3(3) . . ?
C13 C14 Fe1 70.5(3) . . ?
C10 C14 H14 125.4 . . ?
C13 C14 H14 125.4 . . ?
Fe1 C14 H14 125.4 . . ?
C20 C15 C16 117.9(4) . . ?
C20 C15 C21 121.7(4) . . ?
C16 C15 C21 120.4(4) . . ?
C20 C15 Ru1 73.7(2) . . ?
C16 C15 Ru1 68.6(2) . . ?
C21 C15 Ru1 129.5(3) . . ?
C17 C16 C15 121.7(4) . . ?
C17 C16 Ru1 72.3(2) . . ?
C15 C16 Ru1 75.0(2) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
Ru1 C16 H16 119.0 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 Ru1 71.4(2) . . ?
C18 C17 Ru1 73.3(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
Ru1 C17 H17 119.8 . . ?
C17 C18 C19 117.5(4) . . ?
C17 C18 C22 122.8(4) . . ?
C19 C18 C22 119.6(4) . . ?
C17 C18 Ru1 70.7(2) . . ?
C19 C18 Ru1 71.4(2) . . ?
C22 C18 Ru1 131.9(3) . . ?
C20 C19 C18 123.3(4) . . ?
C20 C19 Ru1 75.9(2) . . ?
C18 C19 Ru1 72.6(2) . . ?
C20 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
Ru1 C19 H19 118.1 . . ?
C19 C20 C15 119.6(4) . . ?
C19 C20 Ru1 69.4(2) . . ?
C15 C20 Ru1 71.6(2) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
Ru1 C20 H20 119.4 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C18 114.2(4) . . ?
C23 C22 C24 112.7(4) . . ?
C18 C22 C24 108.4(4) . . ?
C23 C22 H22 107.0 . . ?
C18 C22 H22 107.0 . . ?
C24 C22 H22 107.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 Fe1 C12 40.9(2) . . ?
C11 Fe1 C9 149.4(2) . . ?
C12 Fe1 C9 167.6(3) . . ?
C11 Fe1 C10 39.1(2) . . ?
C12 Fe1 C10 67.0(2) . . ?
C9 Fe1 C10 117.4(2) . . ?
C11 Fe1 C14 65.8(2) . . ?
C12 Fe1 C14 66.3(2) . . ?
C9 Fe1 C14 109.1(2) . . ?
C10 Fe1 C14 39.1(2) . . ?
C11 Fe1 C13 67.1(2) . . ?
C12 Fe1 C13 39.6(2) . . ?
C9 Fe1 C13 129.6(2) . . ?
C10 Fe1 C13 66.3(2) . . ?
C14 Fe1 C13 39.4(2) . . ?
C11 Fe1 C7 131.5(3) . . ?
C12 Fe1 C7 109.7(2) . . ?
C9 Fe1 C7 68.2(2) . . ?
C10 Fe1 C7 168.9(3) . . ?
C14 Fe1 C7 150.7(2) . . ?
C13 Fe1 C7 118.5(2) . . ?
C11 Fe1 C8 169.5(3) . . ?
C12 Fe1 C8 130.0(3) . . ?
C9 Fe1 C8 40.53(17) . . ?
C10 Fe1 C8 149.8(2) . . ?
C14 Fe1 C8 118.2(2) . . ?
C13 Fe1 C8 109.3(2) . . ?
C7 Fe1 C8 40.46(19) . . ?
C11 Fe1 C5 117.49(19) . . ?
C12 Fe1 C5 150.8(3) . . ?
C9 Fe1 C5 40.94(15) . . ?
C10 Fe1 C5 109.46(19) . . ?
C14 Fe1 C5 130.4(2) . . ?
C13 Fe1 C5 167.9(2) . . ?
C7 Fe1 C5 67.86(16) . . ?
C8 Fe1 C5 68.21(16) . . ?
C11 Fe1 C6 109.8(2) . . ?
C12 Fe1 C6 118.4(2) . . ?
C9 Fe1 C6 68.55(18) . . ?
C10 Fe1 C6 130.7(2) . . ?
C14 Fe1 C6 168.2(2) . . ?
C13 Fe1 C6 150.8(2) . . ?
C7 Fe1 C6 40.37(18) . . ?
C8 Fe1 C6 68.20(19) . . ?
C5 Fe1 C6 40.43(16) . . ?
B6 Ru1 C3 83.74(16) . . ?
B6 Ru1 C4 86.09(14) . . ?
C3 Ru1 C4 37.66(14) . . ?
B6 Ru1 C16 101.76(15) . . ?
C3 Ru1 C16 150.57(15) . . ?
C4 Ru1 C16 168.52(15) . . ?
B6 Ru1 C17 93.50(15) . . ?
C3 Ru1 C17 115.28(15) . . ?
C4 Ru1 C17 152.87(15) . . ?
C16 Ru1 C17 36.24(15) . . ?
B6 Ru1 C19 146.97(16) . . ?
C3 Ru1 C19 84.69(15) . . ?
C4 Ru1 C19 102.96(13) . . ?
C16 Ru1 C19 75.02(14) . . ?
C17 Ru1 C19 64.12(14) . . ?
B6 Ru1 C18 112.34(16) . . ?
C3 Ru1 C18 86.32(14) . . ?
C4 Ru1 C18 120.22(14) . . ?
C16 Ru1 C18 64.73(14) . . ?
C17 Ru1 C18 36.00(14) . . ?
C19 Ru1 C18 35.96(14) . . ?
B6 Ru1 C15 131.50(16) . . ?
C3 Ru1 C15 144.42(15) . . ?
C4 Ru1 C15 132.61(15) . . ?
C16 Ru1 C15 36.31(15) . . ?
C17 Ru1 C15 65.14(15) . . ?
C19 Ru1 C15 62.98(15) . . ?
C18 Ru1 C15 76.21(15) . . ?
B6 Ru1 C20 165.16(15) . . ?
C3 Ru1 C20 109.70(15) . . ?
C4 Ru1 C20 108.34(14) . . ?
C16 Ru1 C20 63.46(14) . . ?
C17 Ru1 C20 75.30(15) . . ?
C19 Ru1 C20 34.73(15) . . ?
C18 Ru1 C20 63.87(15) . . ?
C15 Ru1 C20 34.73(14) . . ?
B6 Ru1 S2 71.44(12) . . ?
C3 Ru1 S2 117.88(11) . . ?
C4 Ru1 S2 83.52(10) . . ?
C16 Ru1 S2 91.00(11) . . ?
C17 Ru1 S2 122.06(11) . . ?
C19 Ru1 S2 140.49(11) . . ?
C18 Ru1 S2 155.73(11) . . ?
C15 Ru1 S2 83.77(11) . . ?
C20 Ru1 S2 105.97(12) . . ?
C1 S1 C4 102.09(17) . . ?
C2 S2 Ru1 89.08(13) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.258
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.088