Electronic Supplementary Material for Dalton Transactions
This journal is © The Royal Society of Chemistry 2005

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Elena Grachova'
'P. Jutzi'
'Beate Neumann'
'Hans-Georg Stammler'

_publ_contact_author_name        'Elena Grachova'
_publ_contact_author_address     
;
Department of Chemistry
St.Petersburg State University
Universitetskii pr. 26
St.Petersburg
198504
RUSSIAN FEDERATION
;

_publ_contact_author_email       BIRD231102@MAIL.RU

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Novel rhodium and ruthenium carbonyl cluster complexes
with face- and edge-bridging GaCp* ligands. Synthesis and Structural
Characterization of the Rh6(CO)12(GaCp*)4 and
Ru6(C)(CO)(CO)13(GaCp*)2(GaCp*) clusters.
;

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 283795'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;

;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H76 Ga4 O12 Rh6'
_chemical_formula_sum            'C59 H76 Ga4 O12 Rh6'
_chemical_formula_weight         1873.54

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'
Ga Ga 0.2307 1.6083 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I -4'

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

_cell_length_a                   15.8660(14)
_cell_length_b                   15.866(2)
_cell_length_c                   12.6000(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3171.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    140
_cell_measurement_theta_min      4.19
_cell_measurement_theta_max      20.16

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_absorpt_coefficient_mu    3.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.747140
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   'SADABS - Bruker Nonius V2.06'

_exptl_special_details           
;

;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26139
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         29.97
_reflns_number_total             4606
_reflns_number_gt                4158
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       KappaCCD
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        
'EVALCCD (Duisenberg,1998,Thesis.Utrecht University.'
_computing_structure_solution    
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0159P)^2^+2.1926P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.443(8)
_refine_ls_number_reflns         4606
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0403
_refine_ls_wR_factor_gt          0.0384
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
Rh1 Rh 0.017263(10) 0.374503(9) -0.250538(19) 0.01251(4) Uani 1 1 d . . .
Rh2 Rh 0.0000 0.5000 -0.090689(17) 0.01214(5) Uani 1 2 d S . .
Ga1 Ga 0.127079(16) 0.401358(17) -0.10640(2) 0.01620(6) Uani 1 1 d . . .
O1 O -0.07022(13) 0.23693(11) -0.12404(16) 0.0302(5) Uani 1 1 d . . .
O2 O 0.13643(13) 0.26103(12) -0.37515(17) 0.0329(5) Uani 1 1 d . . .
O3 O 0.09334(13) 0.61274(12) 0.06483(14) 0.0319(4) Uani 1 1 d . . .
C1 C 0.1380(2) 0.2919(2) 0.0374(2) 0.0336(7) Uani 1 1 d . . .
C2 C 0.18122(19) 0.26177(18) -0.0552(2) 0.0290(6) Uani 1 1 d . . .
C3 C 0.24610(18) 0.32039(19) -0.0817(2) 0.0318(7) Uani 1 1 d . . .
C4 C 0.2432(2) 0.38734(19) -0.0041(3) 0.0404(9) Uani 1 1 d . . .
C5 C 0.1770(2) 0.3689(2) 0.0697(2) 0.0391(8) Uani 1 1 d . . .
C6 C 0.0685(2) 0.2466(2) 0.0937(3) 0.0529(10) Uani 1 1 d . . .
H6A H 0.0912 0.1963 0.1286 0.079 Uiso 1 1 calc R . .
H6B H 0.0252 0.2298 0.0423 0.079 Uiso 1 1 calc R . .
H6C H 0.0435 0.2839 0.1471 0.079 Uiso 1 1 calc R . .
C7 C 0.1638(2) 0.18047(19) -0.1118(3) 0.0387(7) Uani 1 1 d . . .
H7A H 0.1854 0.1839 -0.1845 0.058 Uiso 1 1 calc R . .
H7B H 0.1029 0.1703 -0.1135 0.058 Uiso 1 1 calc R . .
H7C H 0.1918 0.1341 -0.0743 0.058 Uiso 1 1 calc R . .
C8 C 0.3120(2) 0.3074(2) -0.1668(3) 0.0421(8) Uani 1 1 d . . .
H8A H 0.3379 0.3616 -0.1847 0.063 Uiso 1 1 calc R . .
H8B H 0.2854 0.2835 -0.2302 0.063 Uiso 1 1 calc R . .
H8C H 0.3554 0.2686 -0.1408 0.063 Uiso 1 1 calc R . .
C9 C 0.3093(3) 0.4565(2) 0.0042(4) 0.0677(14) Uani 1 1 d . . .
H9A H 0.3585 0.4352 0.0427 0.102 Uiso 1 1 calc R . .
H9B H 0.2856 0.5048 0.0425 0.102 Uiso 1 1 calc R . .
H9C H 0.3264 0.4742 -0.0671 0.102 Uiso 1 1 calc R . .
C10 C 0.1543(3) 0.4196(3) 0.1664(3) 0.0659(14) Uani 1 1 d . . .
H10A H 0.1764 0.3915 0.2299 0.099 Uiso 1 1 calc R . .
H10B H 0.0928 0.4241 0.1718 0.099 Uiso 1 1 calc R . .
H10C H 0.1788 0.4760 0.1607 0.099 Uiso 1 1 calc R . .
C11 C -0.03697(16) 0.28827(15) -0.1727(2) 0.0200(5) Uani 1 1 d . . .
C12 C 0.09140(16) 0.30334(16) -0.3285(2) 0.0199(5) Uani 1 1 d . . .
C13 C 0.05754(16) 0.56981(16) 0.00750(19) 0.0205(5) Uani 1 1 d . . .
C14 C 0.5000 0.5000 0.1947(8) 0.072(6) Uiso 0.50 2 d SP A -1
H14A H 0.4685 0.4669 0.1424 0.107 Uiso 0.25 1 calc PR A -1
H14B H 0.5606 0.4914 0.1841 0.107 Uiso 0.25 1 calc PR A -1
H14C H 0.4866 0.5599 0.1859 0.107 Uiso 0.25 1 calc PR A -1
C15 C 0.4781(8) 0.4746(8) 0.2949(9) 0.026(2) Uiso 0.25 1 d P A -1
H15A H 0.4910 0.4136 0.2948 0.031 Uiso 0.25 1 calc PR A -1
H15B H 0.4158 0.4784 0.2948 0.031 Uiso 0.25 1 calc PR A -1
C16 C 0.5000 0.5000 0.3974(4) 0.038(9) Uiso 0.50 2 d SP A -1
H16A H 0.4850 0.5605 0.3999 0.046 Uiso 0.25 1 calc PR A -1
H16B H 0.5624 0.4981 0.3983 0.046 Uiso 0.25 1 calc PR A -1
C17 C 0.4750(9) 0.4673(8) 0.5014(10) 0.031(3) Uiso 0.25 1 d P A -1
H17A H 0.4126 0.4679 0.5016 0.037 Uiso 0.25 1 calc PR A -1
H17B H 0.4918 0.4072 0.5016 0.037 Uiso 0.25 1 calc PR A -1
C18 C 0.5000 0.5000 0.6026(4) 0.067(14) Uiso 0.50 2 d SP A -1
H18A H 0.5621 0.5051 0.5996 0.081 Uiso 0.25 1 calc PR A -1
H18B H 0.4779 0.5583 0.6054 0.081 Uiso 0.25 1 calc PR A -1
C19 C 0.4817(9) 0.4641(8) 0.7032(10) 0.030(3) Uiso 0.25 1 d P A -1
H19A H 0.5091 0.4080 0.7030 0.036 Uiso 0.25 1 calc PR A -1
H19B H 0.4202 0.4533 0.7030 0.036 Uiso 0.25 1 calc PR A -1
C20 C 0.5000 0.5000 0.8053(8) 0.18(2) Uiso 0.50 2 d SP A -1
H20A H 0.4804 0.4617 0.8612 0.272 Uiso 0.25 1 calc PR A -1
H20B H 0.4711 0.5543 0.8122 0.272 Uiso 0.25 1 calc PR A -1
H20C H 0.5609 0.5084 0.8122 0.272 Uiso 0.25 1 calc PR A -1

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
Rh1 0.01495(8) 0.01010(8) 0.01247(8) 0.00020(9) 0.00032(9) 0.00063(6)
Rh2 0.01356(13) 0.01475(14) 0.00810(10) 0.000 0.000 -0.00001(12)
Ga1 0.01529(13) 0.01859(14) 0.01473(12) 0.00107(11) -0.00268(11) 0.00368(10)
O1 0.0423(12) 0.0224(10) 0.0258(11) 0.0062(8) 0.0017(9) -0.0072(8)
O2 0.0333(11) 0.0309(11) 0.0345(12) -0.0089(9) 0.0053(9) 0.0132(9)
O3 0.0405(12) 0.0314(11) 0.0239(10) -0.0081(8) -0.0082(9) -0.0036(10)
C1 0.0381(17) 0.0424(18) 0.0201(15) 0.0015(13) -0.0066(13) 0.0220(14)
C2 0.0340(15) 0.0298(15) 0.0233(15) -0.0005(12) -0.0110(12) 0.0131(12)
C3 0.0347(16) 0.0347(16) 0.0260(15) 0.0020(12) -0.0135(13) 0.0165(13)
C4 0.048(2) 0.0289(16) 0.044(2) -0.0053(14) -0.0321(16) 0.0157(14)
C5 0.0505(19) 0.0438(18) 0.0230(15) -0.0085(13) -0.0170(14) 0.0290(15)
C6 0.058(2) 0.069(2) 0.0314(19) 0.0191(17) 0.0048(17) 0.0289(19)
C7 0.0474(18) 0.0339(16) 0.0349(18) -0.0021(15) -0.0131(16) 0.0160(14)
C8 0.0330(17) 0.051(2) 0.042(2) 0.0058(16) -0.0065(15) 0.0173(15)
C9 0.055(2) 0.045(2) 0.102(4) -0.006(2) -0.057(3) 0.0067(18)
C10 0.113(4) 0.059(3) 0.0252(18) -0.0144(17) -0.029(2) 0.052(2)
C11 0.0260(13) 0.0150(12) 0.0189(13) -0.0005(10) -0.0027(11) 0.0011(10)
C12 0.0253(13) 0.0179(12) 0.0166(13) -0.0009(10) -0.0004(10) 0.0026(10)
C13 0.0271(14) 0.0224(13) 0.0119(12) 0.0015(10) 0.0022(10) 0.0007(10)

_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
Rh1 C11 1.891(3) . ?
Rh1 C12 1.903(2) . ?
Rh1 Ga1 2.5525(4) . ?
Rh1 Ga1 2.5752(4) 7_454 ?
Rh1 Rh2 2.8358(4) 7_454 ?
Rh1 Rh1 2.8424(4) 7_454 ?
Rh1 Rh1 2.8424(4) 8_554 ?
Rh1 Rh2 2.8454(4) . ?
Rh2 C13 1.895(3) 2_565 ?
Rh2 C13 1.895(3) . ?
Rh2 Ga1 2.5600(4) 2_565 ?
Rh2 Ga1 2.5600(4) . ?
Rh2 Rh1 2.8358(3) 8_554 ?
Rh2 Rh1 2.8358(3) 7_454 ?
Rh2 Rh1 2.8453(4) 2_565 ?
Ga1 C4 2.260(3) . ?
Ga1 C3 2.305(3) . ?
Ga1 C5 2.411(3) . ?
Ga1 C2 2.462(3) . ?
Ga1 C1 2.516(3) . ?
Ga1 Rh1 2.5752(4) 8_554 ?
O1 C11 1.148(3) . ?
O2 C12 1.143(3) . ?
O3 C13 1.144(3) . ?
C1 C5 1.429(5) . ?
C1 C2 1.435(4) . ?
C1 C6 1.495(5) . ?
C2 C3 1.427(5) . ?
C2 C7 1.499(4) . ?
C3 C4 1.444(4) . ?
C3 C8 1.512(5) . ?
C4 C5 1.433(5) . ?
C4 C9 1.522(5) . ?
C5 C10 1.504(4) . ?
C14 C15 1.370(13) . ?
C15 C16 1.396(12) . ?
C16 C17 1.464(14) . ?
C17 C18 1.433(13) . ?
C18 C19 1.419(13) . ?
C19 C20 1.437(14) . ?

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
C11 Rh1 C12 96.87(11) . . ?
C11 Rh1 Ga1 93.57(8) . . ?
C12 Rh1 Ga1 92.53(8) . . ?
C11 Rh1 Ga1 91.79(8) . 7_454 ?
C12 Rh1 Ga1 94.27(8) . 7_454 ?
Ga1 Rh1 Ga1 170.780(10) . 7_454 ?
C11 Rh1 Rh2 146.12(8) . 7_454 ?
C12 Rh1 Rh2 96.45(8) . 7_454 ?
Ga1 Rh1 Rh2 116.785(10) . 7_454 ?
Ga1 Rh1 Rh2 56.224(9) 7_454 7_454 ?
C11 Rh1 Rh1 94.13(8) . 7_454 ?
C12 Rh1 Rh1 148.58(8) . 7_454 ?
Ga1 Rh1 Rh1 116.084(12) . 7_454 ?
Ga1 Rh1 Rh1 55.956(10) 7_454 7_454 ?
Rh2 Rh1 Rh1 60.146(7) 7_454 7_454 ?
C11 Rh1 Rh1 148.11(8) . 8_554 ?
C12 Rh1 Rh1 95.85(8) . 8_554 ?
Ga1 Rh1 Rh1 56.716(10) . 8_554 ?
Ga1 Rh1 Rh1 116.264(12) 7_454 8_554 ?
Rh2 Rh1 Rh1 60.146(7) 7_454 8_554 ?
Rh1 Rh1 Rh1 89.998(2) 7_454 8_554 ?
C11 Rh1 Rh2 95.46(8) . . ?
C12 Rh1 Rh2 147.12(8) . . ?
Ga1 Rh1 Rh2 56.308(8) . . ?
Ga1 Rh1 Rh2 115.692(10) 7_454 . ?
Rh2 Rh1 Rh2 89.926(13) 7_454 . ?
Rh1 Rh1 Rh2 59.811(7) 7_454 . ?
Rh1 Rh1 Rh2 59.810(7) 8_554 . ?
C13 Rh2 C13 98.48(15) 2_565 . ?
C13 Rh2 Ga1 91.63(8) 2_565 2_565 ?
C13 Rh2 Ga1 94.16(8) . 2_565 ?
C13 Rh2 Ga1 94.16(8) 2_565 . ?
C13 Rh2 Ga1 91.63(8) . . ?
Ga1 Rh2 Ga1 171.129(15) 2_565 . ?
C13 Rh2 Rh1 148.80(8) 2_565 8_554 ?
C13 Rh2 Rh1 93.78(8) . 8_554 ?
Ga1 Rh2 Rh1 116.065(9) 2_565 8_554 ?
Ga1 Rh2 Rh1 56.736(7) . 8_554 ?
C13 Rh2 Rh1 93.78(7) 2_565 7_454 ?
C13 Rh2 Rh1 148.80(8) . 7_454 ?
Ga1 Rh2 Rh1 56.736(8) 2_565 7_454 ?
Ga1 Rh2 Rh1 116.064(9) . 7_454 ?
Rh1 Rh2 Rh1 90.267(13) 8_554 7_454 ?
C13 Rh2 Rh1 145.57(8) 2_565 2_565 ?
C13 Rh2 Rh1 95.71(7) . 2_565 ?
Ga1 Rh2 Rh1 56.057(7) 2_565 2_565 ?
Ga1 Rh2 Rh1 116.672(10) . 2_565 ?
Rh1 Rh2 Rh1 60.043(7) 8_554 2_565 ?
Rh1 Rh2 Rh1 60.043(7) 7_454 2_565 ?
C13 Rh2 Rh1 95.71(7) 2_565 . ?
C13 Rh2 Rh1 145.57(8) . . ?
Ga1 Rh2 Rh1 116.671(10) 2_565 . ?
Ga1 Rh2 Rh1 56.057(7) . . ?
Rh1 Rh2 Rh1 60.043(7) 8_554 . ?
Rh1 Rh2 Rh1 60.042(7) 7_454 . ?
Rh1 Rh2 Rh1 89.880(15) 2_565 . ?
C4 Ga1 C3 36.86(11) . . ?
C4 Ga1 C5 35.54(13) . . ?
C3 Ga1 C5 59.15(10) . . ?
C4 Ga1 C2 58.48(10) . . ?
C3 Ga1 C2 34.64(11) . . ?
C5 Ga1 C2 56.76(10) . . ?
C4 Ga1 C1 57.68(12) . . ?
C3 Ga1 C1 57.43(11) . . ?
C5 Ga1 C1 33.63(11) . . ?
C2 Ga1 C1 33.50(10) . . ?
C4 Ga1 Rh1 161.08(8) . . ?
C3 Ga1 Rh1 124.22(8) . . ?
C5 Ga1 Rh1 147.49(10) . . ?
C2 Ga1 Rh1 105.94(7) . . ?
C1 Ga1 Rh1 116.37(8) . . ?
C4 Ga1 Rh2 131.18(8) . . ?
C3 Ga1 Rh2 167.28(7) . . ?
C5 Ga1 Rh2 108.56(7) . . ?
C2 Ga1 Rh2 143.57(8) . . ?
C1 Ga1 Rh2 114.86(7) . . ?
Rh1 Ga1 Rh2 67.635(8) . . ?
C4 Ga1 Rh1 118.51(10) . 8_554 ?
C3 Ga1 Rh1 120.04(8) . 8_554 ?
C5 Ga1 Rh1 143.10(9) . 8_554 ?
C2 Ga1 Rh1 146.04(7) . 8_554 ?
C1 Ga1 Rh1 176.18(8) . 8_554 ?
Rh1 Ga1 Rh1 67.327(10) . 8_554 ?
Rh2 Ga1 Rh1 67.038(9) . 8_554 ?
C5 C1 C2 108.0(3) . . ?
C5 C1 C6 126.6(3) . . ?
C2 C1 C6 125.3(3) . . ?
C5 C1 Ga1 69.18(17) . . ?
C2 C1 Ga1 71.18(17) . . ?
C6 C1 Ga1 128.5(2) . . ?
C3 C2 C1 108.5(3) . . ?
C3 C2 C7 125.6(3) . . ?
C1 C2 C7 125.8(3) . . ?
C3 C2 Ga1 66.67(15) . . ?
C1 C2 Ga1 75.32(17) . . ?
C7 C2 Ga1 125.80(19) . . ?
C2 C3 C4 107.4(3) . . ?
C2 C3 C8 125.2(3) . . ?
C4 C3 C8 127.0(3) . . ?
C2 C3 Ga1 78.69(16) . . ?
C4 C3 Ga1 69.87(16) . . ?
C8 C3 Ga1 123.1(2) . . ?
C5 C4 C3 108.2(3) . . ?
C5 C4 C9 127.4(3) . . ?
C3 C4 C9 123.8(4) . . ?
C5 C4 Ga1 78.01(18) . . ?
C3 C4 Ga1 73.27(16) . . ?
C9 C4 Ga1 122.0(2) . . ?
C1 C5 C4 107.9(3) . . ?
C1 C5 C10 125.7(4) . . ?
C4 C5 C10 126.4(4) . . ?
C1 C5 Ga1 77.19(17) . . ?
C4 C5 Ga1 66.45(16) . . ?
C10 C5 Ga1 123.6(2) . . ?
O1 C11 Rh1 178.8(2) . . ?
O2 C12 Rh1 179.5(3) . . ?
O3 C13 Rh2 178.4(2) . . ?
C14 C15 C16 134.8(10) . . ?
C15 C16 C17 131.2(6) . . ?
C18 C17 C16 126.4(8) . . ?
C19 C18 C17 126.3(6) . . ?
C18 C19 C20 126.8(10) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        29.97
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.081

#==============================================================================

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 283796'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;

;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H52 Ga3 O14 Ru6'
_chemical_formula_sum            'C48 H52 Ga3 O14 Ru6'
_chemical_formula_weight         1668.48

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'
Ga Ga 0.2307 1.6083 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.796(7)
_cell_length_b                   11.878(6)
_cell_length_c                   20.135(12)
_cell_angle_alpha                104.97(4)
_cell_angle_beta                 97.75(5)
_cell_angle_gamma                91.00(5)
_cell_volume                     2697(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28
_cell_measurement_theta_min      3.231
_cell_measurement_theta_max      12.691

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1618
_exptl_absorpt_coefficient_mu    3.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.607364
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   'SADABS - Bruker Nonius V2.06'

_exptl_special_details           
;
Sadabs
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            78183
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.50
_reflns_number_total             12389
_reflns_number_gt                7805
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       KappaCCD
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        
'EVALCCD (Duisenberg,1998,Thesis.Utrecht University.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0233P)^2^+28.7416P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12389
_refine_ls_number_parameters     582
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
Ru1 Ru 0.22734(6) 0.04958(6) 0.17743(3) 0.03763(18) Uani 1 1 d . A .
Ru2 Ru 0.28378(5) -0.12677(5) 0.24967(3) 0.02867(15) Uani 1 1 d . A .
Ru3 Ru 0.45523(6) 0.04146(6) 0.25103(3) 0.03231(16) Uani 1 1 d . A .
Ru4 Ru 0.30635(9) 0.23037(6) 0.30490(3) 0.0561(3) Uani 1 1 d . A .
Ru5 Ru 0.13103(6) 0.05768(8) 0.30415(3) 0.0494(2) Uani 1 1 d . A .
Ru6 Ru 0.36104(5) 0.05125(5) 0.37709(3) 0.02946(15) Uani 1 1 d . A .
Ga1 Ga 0.07726(8) -0.10230(12) 0.19049(5) 0.0550(3) Uani 1 1 d . . .
Ga2 Ga 0.39072(13) 0.20714(9) 0.19272(5) 0.0623(4) Uani 1 1 d . . .
Ga3 Ga 0.17619(10) 0.24858(9) 0.39555(5) 0.0510(3) Uani 1 1 d . . .
O1 O 0.0456(7) 0.1784(7) 0.1111(3) 0.079(3) Uani 1 1 d . . .
O2 O 0.2786(5) -0.0921(5) 0.0380(3) 0.0476(15) Uani 1 1 d . . .
O3 O 0.2363(7) -0.2895(7) 0.3364(4) 0.075(2) Uani 1 1 d . . .
O4 O 0.2800(6) -0.3158(5) 0.1162(3) 0.0513(16) Uani 1 1 d . . .
O5 O 0.6806(7) 0.1410(8) 0.3387(4) 0.088(3) Uani 1 1 d . . .
O6 O 0.5594(5) -0.0394(7) 0.1188(3) 0.0549(17) Uani 1 1 d . . .
O7 O 0.5292(5) -0.2040(6) 0.2464(3) 0.0494(16) Uani 1 1 d . . .
O8 O 0.4811(10) 0.4214(7) 0.3866(4) 0.095(3) Uani 1 1 d . A .
O9 O 0.1475(11) 0.3921(8) 0.2513(4) 0.122(5) Uani 1 1 d . A .
O10 O -0.0080(6) -0.0585(9) 0.3860(4) 0.083(3) Uani 1 1 d . A .
O11 O -0.0690(8) 0.1791(9) 0.2496(4) 0.113(4) Uani 1 1 d . A .
O12 O 0.2314(5) -0.0218(6) 0.4808(3) 0.0494(16) Uani 1 1 d . . .
O13 O 0.5451(6) -0.1100(6) 0.4087(3) 0.0591(19) Uani 1 1 d . . .
O14 O 0.5089(6) 0.2496(6) 0.4808(3) 0.0558(18) Uani 1 1 d . . .
C1 C 0.1152(9) 0.1288(9) 0.1349(4) 0.056(3) Uani 1 1 d . . .
C2 C 0.2576(7) -0.0378(8) 0.0904(4) 0.041(2) Uani 1 1 d . . .
C3 C 0.2565(8) -0.2299(8) 0.3031(5) 0.047(2) Uani 1 1 d . . .
C4 C 0.2770(7) -0.2460(7) 0.1661(4) 0.0380(19) Uani 1 1 d . . .
C5 C 0.5965(9) 0.1021(10) 0.3051(5) 0.059(3) Uani 1 1 d . . .
C6 C 0.5215(7) -0.0043(8) 0.1688(4) 0.039(2) Uani 1 1 d . . .
C7 C 0.4612(7) -0.1332(7) 0.2503(4) 0.0348(18) Uani 1 1 d . . .
C8 C 0.4130(13) 0.3495(9) 0.3561(5) 0.075(4) Uani 1 1 d . . .
C9 C 0.2117(14) 0.3346(10) 0.2721(5) 0.094(5) Uani 1 1 d . . .
C10 C 0.0436(8) -0.0138(12) 0.3551(5) 0.068(4) Uani 1 1 d . . .
C11 C 0.0050(10) 0.1303(12) 0.2710(5) 0.084(5) Uani 1 1 d . . .
C12 C 0.2749(7) 0.0102(7) 0.4411(4) 0.0385(19) Uani 1 1 d . . .
C13 C 0.4751(8) -0.0511(8) 0.3948(4) 0.042(2) Uani 1 1 d . . .
C14 C 0.4493(8) 0.1799(7) 0.4408(4) 0.0385(19) Uani 1 1 d . . .
C15 C 0.2920(7) 0.0530(7) 0.2766(4) 0.0355(18) Uani 1 1 d . . .
C16 C -0.1183(8) -0.1729(10) 0.1897(5) 0.052(2) Uani 1 1 d . . .
C17 C -0.0805(7) -0.1597(8) 0.1271(4) 0.042(2) Uani 1 1 d . . .
C18 C -0.0143(7) -0.2581(7) 0.1002(4) 0.0371(19) Uani 1 1 d . . .
C19 C -0.0090(8) -0.3267(8) 0.1478(5) 0.046(2) Uani 1 1 d . . .
C20 C -0.0711(8) -0.2741(10) 0.2016(5) 0.053(3) Uani 1 1 d . . .
C21 C -0.1996(8) -0.0984(12) 0.2299(6) 0.078(4) Uani 1 1 d . . .
H21A H -0.2184 -0.0332 0.2096 0.117 Uiso 1 1 calc R . .
H21B H -0.1640 -0.0679 0.2783 0.117 Uiso 1 1 calc R . .
H21C H -0.2698 -0.1451 0.2281 0.117 Uiso 1 1 calc R . .
C22 C -0.1349(8) -0.0825(8) 0.0845(5) 0.048(2) Uani 1 1 d . . .
H22A H -0.1756 -0.0222 0.1137 0.072 Uiso 1 1 calc R . .
H22B H -0.1890 -0.1295 0.0456 0.072 Uiso 1 1 calc R . .
H22C H -0.0753 -0.0454 0.0664 0.072 Uiso 1 1 calc R . .
C23 C 0.0268(8) -0.2859(8) 0.0313(4) 0.044(2) Uani 1 1 d . . .
H23A H 0.0112 -0.2217 0.0097 0.066 Uiso 1 1 calc R . .
H23B H -0.0133 -0.3579 0.0014 0.066 Uiso 1 1 calc R . .
H23C H 0.1094 -0.2964 0.0375 0.066 Uiso 1 1 calc R . .
C24 C 0.0516(11) -0.4384(9) 0.1424(6) 0.078(4) Uani 1 1 d . . .
H24A H 0.0421 -0.4683 0.1824 0.118 Uiso 1 1 calc R . .
H24B H 0.1333 -0.4234 0.1416 0.118 Uiso 1 1 calc R . .
H24C H 0.0188 -0.4961 0.0995 0.118 Uiso 1 1 calc R . .
C25 C -0.0846(10) -0.3221(12) 0.2633(6) 0.081(4) Uani 1 1 d . . .
H25A H -0.0432 -0.3938 0.2596 0.121 Uiso 1 1 calc R . .
H25B H -0.1660 -0.3393 0.2637 0.121 Uiso 1 1 calc R . .
H25C H -0.0532 -0.2641 0.3064 0.121 Uiso 1 1 calc R . .
C26 C 0.3964(8) 0.3347(7) 0.1349(4) 0.041(2) Uani 1 1 d . . .
C27 C 0.4777(7) 0.2489(7) 0.1094(4) 0.0341(18) Uani 1 1 d . . .
C28 C 0.5808(8) 0.2766(8) 0.1552(5) 0.046(2) Uani 1 1 d . . .
C29 C 0.5660(9) 0.3765(9) 0.2089(5) 0.053(3) Uani 1 1 d . . .
C30 C 0.4564(9) 0.4150(7) 0.1969(4) 0.048(2) Uani 1 1 d . . .
C31 C 0.2852(7) 0.3552(8) 0.0948(4) 0.040(2) Uani 1 1 d . . .
H31A H 0.2627 0.2874 0.0552 0.061 Uiso 1 1 calc R . .
H31B H 0.2947 0.4248 0.0780 0.061 Uiso 1 1 calc R . .
H31C H 0.2256 0.3669 0.1251 0.061 Uiso 1 1 calc R . .
C32 C 0.4588(7) 0.1639(7) 0.0390(4) 0.0387(19) Uani 1 1 d . . .
H32A H 0.3785 0.1625 0.0185 0.058 Uiso 1 1 calc R . .
H32B H 0.4774 0.0858 0.0435 0.058 Uiso 1 1 calc R . .
H32C H 0.5083 0.1877 0.0091 0.058 Uiso 1 1 calc R . .
C33 C 0.6907(8) 0.2154(11) 0.1486(6) 0.072(3) Uani 1 1 d . . .
H33A H 0.6793 0.1483 0.1077 0.107 Uiso 1 1 calc R . .
H33B H 0.7138 0.1885 0.1903 0.107 Uiso 1 1 calc R . .
H33C H 0.7507 0.2695 0.1436 0.107 Uiso 1 1 calc R . .
C34 C 0.6570(11) 0.4347(12) 0.2684(5) 0.088(4) Uani 1 1 d . . .
H34A H 0.7266 0.3909 0.2651 0.132 Uiso 1 1 calc R . .
H34B H 0.6295 0.4364 0.3125 0.132 Uiso 1 1 calc R . .
H34C H 0.6742 0.5147 0.2664 0.132 Uiso 1 1 calc R . .
C35 C 0.4075(12) 0.5219(8) 0.2373(5) 0.082(4) Uani 1 1 d . . .
H35A H 0.3283 0.5266 0.2166 0.123 Uiso 1 1 calc R . .
H35B H 0.4532 0.5911 0.2365 0.123 Uiso 1 1 calc R . .
H35C H 0.4089 0.5181 0.2855 0.123 Uiso 1 1 calc R . .
C36A C 0.0134(5) 0.3281(6) 0.4421(3) 0.029(3) Uiso 0.501(8) 1 d PG A 1
C37A C 0.0727(5) 0.4203(5) 0.4265(3) 0.029(3) Uiso 0.501(8) 1 d PG A 1
C38A C 0.1836(5) 0.4371(5) 0.4663(3) 0.029(3) Uiso 0.501(8) 1 d PG A 1
C39A C 0.1929(5) 0.3553(6) 0.5065(3) 0.028(3) Uiso 0.501(8) 1 d PG A 1
C40A C 0.0877(5) 0.2880(6) 0.4915(3) 0.032(4) Uiso 0.501(8) 1 d PG A 1
C41A C -0.1073(8) 0.2810(9) 0.4116(5) 0.048(5) Uiso 0.501(8) 1 d PG A 1
H41A H -0.1276 0.2173 0.4312 0.073 Uiso 0.501(8) 1 calc PR A 1
H41B H -0.1123 0.2518 0.3610 0.073 Uiso 0.501(8) 1 calc PR A 1
H41C H -0.1604 0.3435 0.4227 0.073 Uiso 0.501(8) 1 calc PR A 1
C42A C 0.0260(8) 0.4884(8) 0.3765(5) 0.036(4) Uiso 0.501(8) 1 d PG A 1
H42A H 0.0842 0.5474 0.3752 0.054 Uiso 0.501(8) 1 calc PR A 1
H42B H -0.0424 0.5270 0.3917 0.054 Uiso 0.501(8) 1 calc PR A 1
H42C H 0.0057 0.4354 0.3300 0.054 Uiso 0.501(8) 1 calc PR A 1
C43A C 0.2755(8) 0.5263(8) 0.4659(5) 0.044(4) Uiso 0.501(8) 1 d PG A 1
H43A H 0.3435 0.5192 0.4980 0.066 Uiso 0.501(8) 1 calc PR A 1
H43B H 0.2473 0.6047 0.4806 0.066 Uiso 0.501(8) 1 calc PR A 1
H43C H 0.2954 0.5131 0.4189 0.066 Uiso 0.501(8) 1 calc PR A 1
C44A C 0.2964(8) 0.3423(9) 0.5563(5) 0.039(4) Uiso 0.501(8) 1 d PG A 1
H44A H 0.3573 0.3998 0.5567 0.058 Uiso 0.501(8) 1 calc PR A 1
H44B H 0.3235 0.2635 0.5414 0.058 Uiso 0.501(8) 1 calc PR A 1
H44C H 0.2755 0.3551 0.6030 0.058 Uiso 0.501(8) 1 calc PR A 1
C45A C 0.0598(8) 0.1907(9) 0.5227(5) 0.048(5) Uiso 0.501(8) 1 d PG A 1
H45A H -0.0184 0.1586 0.5036 0.073 Uiso 0.501(8) 1 calc PR A 1
H45B H 0.0658 0.2208 0.5732 0.073 Uiso 0.501(8) 1 calc PR A 1
H45C H 0.1138 0.1292 0.5116 0.073 Uiso 0.501(8) 1 calc PR A 1
C36B C 0.0231(5) 0.3781(5) 0.4290(3) 0.026(3) Uiso 0.499(8) 1 d PG A 2
C37B C 0.1255(5) 0.4500(6) 0.4424(3) 0.028(3) Uiso 0.499(8) 1 d PG A 2
C38B C 0.2038(5) 0.4148(6) 0.4924(3) 0.029(3) Uiso 0.499(8) 1 d PG A 2
C39B C 0.1498(5) 0.3211(5) 0.5099(3) 0.027(3) Uiso 0.499(8) 1 d PG A 2
C40B C 0.0381(5) 0.2984(5) 0.4707(3) 0.025(3) Uiso 0.499(8) 1 d PG A 2
C41B C -0.0832(8) 0.3850(8) 0.3792(5) 0.041(4) Uiso 0.499(8) 1 d PG A 2
H41D H -0.0711 0.4477 0.3570 0.061 Uiso 0.499(8) 1 calc PR A 2
H41E H -0.1486 0.4014 0.4048 0.061 Uiso 0.499(8) 1 calc PR A 2
H41F H -0.0986 0.3106 0.3437 0.061 Uiso 0.499(8) 1 calc PR A 2
C42B C 0.1472(8) 0.5469(9) 0.4094(5) 0.048(5) Uiso 0.499(8) 1 d PG A 2
H42D H 0.0795 0.5532 0.3768 0.071 Uiso 0.499(8) 1 calc PR A 2
H42E H 0.2132 0.5299 0.3843 0.071 Uiso 0.499(8) 1 calc PR A 2
H42F H 0.1631 0.6207 0.4455 0.071 Uiso 0.499(8) 1 calc PR A 2
C43B C 0.3234(8) 0.4677(9) 0.5217(5) 0.051(5) Uiso 0.499(8) 1 d PG A 2
H43D H 0.3397 0.5312 0.5009 0.076 Uiso 0.499(8) 1 calc PR A 2
H43E H 0.3791 0.4077 0.5111 0.076 Uiso 0.499(8) 1 calc PR A 2
H43F H 0.3290 0.4985 0.5722 0.076 Uiso 0.499(8) 1 calc PR A 2
C44B C 0.2020(8) 0.2569(8) 0.5611(5) 0.034(4) Uiso 0.499(8) 1 d PG A 2
H44D H 0.1469 0.1960 0.5636 0.051 Uiso 0.499(8) 1 calc PR A 2
H44E H 0.2215 0.3119 0.6070 0.051 Uiso 0.499(8) 1 calc PR A 2
H44F H 0.2715 0.2211 0.5458 0.051 Uiso 0.499(8) 1 calc PR A 2
C45B C -0.0493(7) 0.2058(8) 0.4730(5) 0.036(4) Uiso 0.499(8) 1 d PG A 2
H45D H -0.0176 0.1626 0.5060 0.054 Uiso 0.499(8) 1 calc PR A 2
H45E H -0.0685 0.1520 0.4267 0.054 Uiso 0.499(8) 1 calc PR A 2
H45F H -0.1186 0.2428 0.4878 0.054 Uiso 0.499(8) 1 calc PR A 2
C46A C -0.263(2) -0.529(3) 0.0649(18) 0.145(14) Uiso 0.50 1 d PD B -1
H46A H -0.1933 -0.5364 0.0960 0.218 Uiso 0.50 1 calc PR B -1
H46B H -0.2409 -0.5068 0.0244 0.218 Uiso 0.50 1 calc PR B -1
H46C H -0.3073 -0.6037 0.0494 0.218 Uiso 0.50 1 calc PR B -1
C47A C -0.3352(19) -0.434(2) 0.1039(13) 0.080(8) Uiso 0.50 1 d PD B -1
H47A H -0.2894 -0.3593 0.1212 0.096 Uiso 0.50 1 calc PR B -1
H47B H -0.3586 -0.4570 0.1442 0.096 Uiso 0.50 1 calc PR B -1
C48A C -0.442(2) -0.421(2) 0.0542(13) 0.108(10) Uiso 0.50 1 d PD B -1
H48A H -0.4225 -0.3521 0.0376 0.130 Uiso 0.50 1 calc PR B -1
H48B H -0.5015 -0.3954 0.0845 0.130 Uiso 0.50 1 calc PR B -1
C49A C -0.505(2) -0.509(3) -0.0106(18) 0.095(8) Uiso 0.50 1 d PD B -1
H49A H -0.5207 -0.5825 0.0024 0.114 Uiso 0.50 1 calc PR B -1
H49B H -0.4529 -0.5272 -0.0459 0.114 Uiso 0.50 1 calc PR B -1
C50A C -0.6194(18) -0.4749(19) -0.0452(12) 0.070(6) Uiso 0.50 1 d PD B -1
H50A H -0.6716 -0.4500 -0.0102 0.084 Uiso 0.50 1 calc PR B -1
H50B H -0.6052 -0.4090 -0.0652 0.084 Uiso 0.50 1 calc PR B -1
C51A C -0.675(6) -0.581(5) -0.103(4) 0.36(6) Uiso 0.50 1 d PD B -1
H51A H -0.7479 -0.5603 -0.1246 0.544 Uiso 0.50 1 calc PR B -1
H51B H -0.6874 -0.6462 -0.0829 0.544 Uiso 0.50 1 calc PR B -1
H51C H -0.6234 -0.6037 -0.1381 0.544 Uiso 0.50 1 calc PR B -1

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
Ru1 0.0502(4) 0.0427(4) 0.0170(3) 0.0054(3) -0.0031(3) 0.0187(3)
Ru2 0.0294(3) 0.0324(3) 0.0233(3) 0.0063(3) 0.0027(2) 0.0005(3)
Ru3 0.0389(4) 0.0348(4) 0.0218(3) 0.0090(3) -0.0024(3) -0.0070(3)
Ru4 0.1142(7) 0.0319(4) 0.0180(3) 0.0053(3) -0.0065(4) 0.0286(4)
Ru5 0.0431(4) 0.0811(6) 0.0184(3) 0.0037(3) -0.0010(3) 0.0357(4)
Ru6 0.0355(4) 0.0325(3) 0.0200(3) 0.0098(3) -0.0032(2) 0.0057(3)
Ga1 0.0280(5) 0.1025(9) 0.0234(5) -0.0017(5) -0.0012(4) 0.0164(5)
Ga2 0.1316(11) 0.0325(5) 0.0214(5) 0.0115(4) -0.0033(6) 0.0074(6)
Ga3 0.0744(7) 0.0541(6) 0.0200(4) 0.0031(4) 0.0002(4) 0.0340(6)
O1 0.101(6) 0.097(6) 0.042(4) 0.030(4) -0.008(4) 0.052(5)
O2 0.054(4) 0.054(4) 0.030(3) 0.002(3) 0.009(3) -0.003(3)
O3 0.115(7) 0.068(5) 0.046(4) 0.023(4) 0.014(4) -0.031(5)
O4 0.075(5) 0.036(3) 0.036(3) 0.001(3) -0.002(3) 0.010(3)
O5 0.078(6) 0.126(7) 0.048(4) 0.021(5) -0.017(4) -0.062(5)
O6 0.040(4) 0.095(5) 0.037(3) 0.029(4) 0.007(3) 0.002(3)
O7 0.040(3) 0.057(4) 0.057(4) 0.021(3) 0.013(3) 0.020(3)
O8 0.208(11) 0.039(4) 0.035(4) 0.007(3) 0.014(5) -0.022(5)
O9 0.248(12) 0.098(7) 0.034(4) 0.030(4) 0.027(5) 0.128(8)
O10 0.045(4) 0.151(9) 0.042(4) 0.008(5) 0.009(4) 0.004(5)
O11 0.098(6) 0.175(9) 0.040(4) -0.011(5) -0.022(4) 0.104(7)
O12 0.052(4) 0.061(4) 0.039(3) 0.022(3) 0.005(3) -0.003(3)
O13 0.061(4) 0.071(5) 0.049(4) 0.027(3) -0.003(3) 0.035(4)
O14 0.074(5) 0.054(4) 0.033(3) 0.010(3) -0.009(3) -0.017(4)
C1 0.078(7) 0.064(6) 0.024(4) 0.010(4) -0.002(4) 0.032(6)
C2 0.044(5) 0.048(5) 0.028(4) 0.009(4) 0.000(4) 0.009(4)
C3 0.057(6) 0.046(5) 0.035(5) 0.004(4) 0.009(4) -0.017(4)
C4 0.044(5) 0.038(5) 0.034(4) 0.013(4) 0.003(4) 0.010(4)
C5 0.059(6) 0.081(7) 0.035(5) 0.022(5) -0.008(5) -0.040(6)
C6 0.032(4) 0.054(5) 0.035(5) 0.022(4) -0.001(4) -0.012(4)
C7 0.038(5) 0.037(5) 0.031(4) 0.012(4) 0.006(3) 0.008(4)
C8 0.171(13) 0.031(5) 0.028(5) 0.014(4) 0.019(6) 0.012(7)
C9 0.198(15) 0.070(8) 0.020(4) 0.016(5) 0.022(7) 0.073(9)
C10 0.026(5) 0.123(10) 0.035(5) -0.011(6) -0.006(4) 0.026(6)
C11 0.073(8) 0.129(11) 0.024(5) -0.020(6) -0.011(5) 0.064(8)
C12 0.038(5) 0.044(5) 0.031(4) 0.011(4) -0.006(4) -0.001(4)
C13 0.046(5) 0.051(5) 0.032(4) 0.019(4) 0.002(4) 0.009(4)
C14 0.053(5) 0.041(5) 0.024(4) 0.014(4) 0.006(4) 0.005(4)
C15 0.050(5) 0.032(4) 0.023(4) 0.009(3) -0.005(3) 0.017(4)
C16 0.035(5) 0.084(7) 0.043(5) 0.028(5) 0.005(4) 0.005(5)
C17 0.032(4) 0.062(6) 0.036(4) 0.020(4) 0.009(4) 0.011(4)
C18 0.026(4) 0.043(5) 0.041(5) 0.013(4) -0.006(3) -0.001(3)
C19 0.042(5) 0.050(5) 0.047(5) 0.025(4) -0.010(4) -0.005(4)
C20 0.039(5) 0.083(7) 0.042(5) 0.034(5) -0.005(4) -0.021(5)
C21 0.034(5) 0.148(12) 0.057(7) 0.029(7) 0.015(5) 0.025(6)
C22 0.043(5) 0.057(6) 0.041(5) 0.013(4) -0.005(4) 0.013(4)
C23 0.045(5) 0.049(5) 0.033(4) 0.007(4) -0.001(4) 0.006(4)
C24 0.095(9) 0.055(7) 0.081(8) 0.031(6) -0.031(7) -0.002(6)
C25 0.076(8) 0.115(10) 0.063(7) 0.055(7) -0.006(6) -0.030(7)
C26 0.055(5) 0.031(4) 0.035(4) 0.011(4) -0.010(4) 0.005(4)
C27 0.035(4) 0.032(4) 0.039(4) 0.020(4) -0.001(3) 0.008(3)
C28 0.043(5) 0.061(6) 0.041(5) 0.033(5) -0.006(4) -0.012(4)
C29 0.064(6) 0.055(6) 0.038(5) 0.028(5) -0.020(4) -0.025(5)
C30 0.076(7) 0.027(4) 0.039(5) 0.015(4) -0.011(5) -0.010(4)
C31 0.048(5) 0.043(5) 0.034(4) 0.016(4) 0.006(4) 0.013(4)
C32 0.040(5) 0.045(5) 0.034(4) 0.016(4) 0.004(4) 0.002(4)
C33 0.036(5) 0.120(10) 0.073(7) 0.058(7) -0.006(5) 0.007(6)
C34 0.090(9) 0.120(11) 0.046(6) 0.028(7) -0.025(6) -0.057(8)
C35 0.154(12) 0.023(5) 0.053(6) 0.002(4) -0.021(7) 0.007(6)

_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
Ru1 C2 1.875(8) . ?
Ru1 C1 1.876(9) . ?
Ru1 C15 2.030(7) . ?
Ru1 Ga1 2.592(2) . ?
Ru1 Ga2 2.594(2) . ?
Ru1 Ru2 2.8823(16) . ?
Ru1 Ru3 2.905(2) . ?
Ru1 Ru5 2.9102(19) . ?
Ru1 Ru4 2.916(2) . ?
Ru2 C3 1.876(9) . ?
Ru2 C4 1.890(9) . ?
Ru2 C15 2.060(8) . ?
Ru2 C7 2.095(8) . ?
Ru2 Ga1 2.6190(19) . ?
Ru2 Ru3 2.8105(19) . ?
Ru2 Ru6 2.896(2) . ?
Ru2 Ru5 2.9463(19) . ?
Ru3 C5 1.882(9) . ?
Ru3 C6 1.883(9) . ?
Ru3 C15 2.057(9) . ?
Ru3 C7 2.073(8) . ?
Ru3 Ga2 2.6145(17) . ?
Ru3 Ru6 2.8816(19) . ?
Ru3 Ru4 2.948(2) . ?
Ru4 C8 1.866(14) . ?
Ru4 C9 1.868(11) . ?
Ru4 C15 2.034(8) . ?
Ru4 Ga3 2.510(2) . ?
Ru4 Ga2 2.542(2) . ?
Ru4 Ru5 2.883(2) . ?
Ru4 Ru6 2.9066(16) . ?
Ru5 C11 1.864(10) . ?
Ru5 C10 1.882(14) . ?
Ru5 C15 2.046(9) . ?
Ru5 Ga3 2.520(2) . ?
Ru5 Ga1 2.563(2) . ?
Ru5 Ru6 2.918(2) . ?
Ru6 C13 1.888(9) . ?
Ru6 C12 1.896(9) . ?
Ru6 C14 1.907(9) . ?
Ru6 C15 2.081(7) . ?
Ga1 C17 2.103(9) . ?
Ga1 C18 2.358(8) . ?
Ga1 C16 2.438(9) . ?
Ga2 C26 2.141(8) . ?
Ga2 C27 2.234(8) . ?
Ga3 C39A 2.246(7) . ?
Ga3 C40A 2.266(7) . ?
Ga3 C39B 2.305(7) . ?
Ga3 C38A 2.316(7) . ?
Ga3 C40B 2.352(6) . ?
Ga3 C36A 2.356(7) . ?
Ga3 C38B 2.371(7) . ?
Ga3 C37A 2.382(7) . ?
Ga3 C36B 2.444(7) . ?
Ga3 C37B 2.451(7) . ?
O1 C1 1.144(10) . ?
O2 C2 1.147(9) . ?
O3 C3 1.136(10) . ?
O4 C4 1.131(9) . ?
O5 C5 1.140(11) . ?
O6 C6 1.139(10) . ?
O7 C7 1.167(9) . ?
O8 C8 1.150(14) . ?
O9 C9 1.139(13) . ?
O10 C10 1.141(14) . ?
O11 C11 1.153(12) . ?
O12 C12 1.143(10) . ?
O13 C13 1.144(10) . ?
O14 C14 1.145(10) . ?
C16 C20 1.395(14) . ?
C16 C17 1.438(12) . ?
C16 C21 1.492(14) . ?
C17 C18 1.445(12) . ?
C17 C22 1.506(12) . ?
C18 C19 1.406(12) . ?
C18 C23 1.489(12) . ?
C19 C20 1.406(14) . ?
C19 C24 1.504(14) . ?
C20 C25 1.520(13) . ?
C26 C30 1.447(11) . ?
C26 C27 1.455(11) . ?
C26 C31 1.503(11) . ?
C27 C28 1.402(11) . ?
C27 C32 1.498(11) . ?
C28 C29 1.415(14) . ?
C28 C33 1.502(14) . ?
C29 C30 1.389(14) . ?
C29 C34 1.505(12) . ?
C30 C35 1.492(14) . ?
C36A C37A 1.413(4) . ?
C36A C40A 1.417(4) . ?
C36A C41A 1.509(4) . ?
C37A C38A 1.420(4) . ?
C37A C42A 1.504(4) . ?
C38A C39A 1.413(4) . ?
C38A C43A 1.504(4) . ?
C39A C40A 1.418(4) . ?
C39A C44A 1.509(4) . ?
C40A C45A 1.501(4) . ?
C36B C40B 1.417(4) . ?
C36B C37B 1.421(4) . ?
C36B C41B 1.513(4) . ?
C37B C38B 1.421(4) . ?
C37B C42B 1.505(4) . ?
C38B C39B 1.416(4) . ?
C38B C43B 1.513(4) . ?
C39B C40B 1.424(4) . ?
C39B C44B 1.508(4) . ?
C40B C45B 1.508(4) . ?
C46A C47A 1.5398(14) . ?
C47A C48A 1.5399(14) . ?
C48A C49A 1.5400(15) . ?
C49A C50A 1.5400(14) . ?
C50A C51A 1.5400(15) . ?

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
C2 Ru1 C1 90.9(4) . . ?
C2 Ru1 C15 133.5(3) . . ?
C1 Ru1 C15 135.7(3) . . ?
C2 Ru1 Ga1 95.0(3) . . ?
C1 Ru1 Ga1 92.5(4) . . ?
C15 Ru1 Ga1 84.5(3) . . ?
C2 Ru1 Ga2 94.7(3) . . ?
C1 Ru1 Ga2 95.0(4) . . ?
C15 Ru1 Ga2 83.3(3) . . ?
Ga1 Ru1 Ga2 167.66(4) . . ?
C2 Ru1 Ru2 96.2(3) . . ?
C1 Ru1 Ru2 149.0(4) . . ?
C15 Ru1 Ru2 45.6(2) . . ?
Ga1 Ru1 Ru2 56.87(5) . . ?
Ga2 Ru1 Ru2 114.35(5) . . ?
C2 Ru1 Ru3 96.0(3) . . ?
C1 Ru1 Ru3 151.0(4) . . ?
C15 Ru1 Ru3 45.1(2) . . ?
Ga1 Ru1 Ru3 114.80(5) . . ?
Ga2 Ru1 Ru3 56.44(5) . . ?
Ru2 Ru1 Ru3 58.10(5) . . ?
C2 Ru1 Ru5 148.7(3) . . ?
C1 Ru1 Ru5 98.9(3) . . ?
C15 Ru1 Ru5 44.7(3) . . ?
Ga1 Ru1 Ru5 55.17(5) . . ?
Ga2 Ru1 Ru5 113.81(6) . . ?
Ru2 Ru1 Ru5 61.14(5) . . ?
Ru3 Ru1 Ru5 89.73(5) . . ?
C2 Ru1 Ru4 147.9(3) . . ?
C1 Ru1 Ru4 100.1(3) . . ?
C15 Ru1 Ru4 44.2(2) . . ?
Ga1 Ru1 Ru4 114.41(6) . . ?
Ga2 Ru1 Ru4 54.57(5) . . ?
Ru2 Ru1 Ru4 89.78(5) . . ?
Ru3 Ru1 Ru4 60.85(5) . . ?
Ru5 Ru1 Ru4 59.31(5) . . ?
C3 Ru2 C4 94.2(4) . . ?
C3 Ru2 C15 129.6(3) . . ?
C4 Ru2 C15 135.7(3) . . ?
C3 Ru2 C7 101.7(4) . . ?
C4 Ru2 C7 83.9(3) . . ?
C15 Ru2 C7 92.4(3) . . ?
C3 Ru2 Ga1 102.5(3) . . ?
C4 Ru2 Ga1 80.1(3) . . ?
C15 Ru2 Ga1 83.2(2) . . ?
C7 Ru2 Ga1 151.8(2) . . ?
C3 Ru2 Ru3 136.9(3) . . ?
C4 Ru2 Ru3 108.1(3) . . ?
C15 Ru2 Ru3 46.9(2) . . ?
C7 Ru2 Ru3 47.3(2) . . ?
Ga1 Ru2 Ru3 117.13(6) . . ?
C3 Ru2 Ru1 155.7(3) . . ?
C4 Ru2 Ru1 92.8(2) . . ?
C15 Ru2 Ru1 44.8(2) . . ?
C7 Ru2 Ru1 102.2(2) . . ?
Ga1 Ru2 Ru1 55.96(5) . . ?
Ru3 Ru2 Ru1 61.36(4) . . ?
C3 Ru2 Ru6 88.8(3) . . ?
C4 Ru2 Ru6 164.2(3) . . ?
C15 Ru2 Ru6 45.9(2) . . ?
C7 Ru2 Ru6 80.3(2) . . ?
Ga1 Ru2 Ru6 114.37(6) . . ?
Ru3 Ru2 Ru6 60.64(5) . . ?
Ru1 Ru2 Ru6 90.70(5) . . ?
C3 Ru2 Ru5 99.4(3) . . ?
C4 Ru2 Ru5 134.3(2) . . ?
C15 Ru2 Ru5 44.0(2) . . ?
C7 Ru2 Ru5 134.2(2) . . ?
Ga1 Ru2 Ru5 54.47(5) . . ?
Ru3 Ru2 Ru5 90.86(5) . . ?
Ru1 Ru2 Ru5 59.89(4) . . ?
Ru6 Ru2 Ru5 59.92(5) . . ?
C5 Ru3 C6 92.7(4) . . ?
C5 Ru3 C15 130.1(4) . . ?
C6 Ru3 C15 136.4(3) . . ?
C5 Ru3 C7 101.1(4) . . ?
C6 Ru3 C7 84.6(3) . . ?
C15 Ru3 C7 93.1(3) . . ?
C5 Ru3 Ga2 103.3(3) . . ?
C6 Ru3 Ga2 79.7(3) . . ?
C15 Ru3 Ga2 82.3(2) . . ?
C7 Ru3 Ga2 151.4(2) . . ?
C5 Ru3 Ru2 137.3(3) . . ?
C6 Ru3 Ru2 109.3(3) . . ?
C15 Ru3 Ru2 47.0(2) . . ?
C7 Ru3 Ru2 47.9(2) . . ?
Ga2 Ru3 Ru2 116.10(6) . . ?
C5 Ru3 Ru6 89.0(3) . . ?
C6 Ru3 Ru6 165.6(3) . . ?
C15 Ru3 Ru6 46.2(2) . . ?
C7 Ru3 Ru6 81.0(2) . . ?
Ga2 Ru3 Ru6 113.76(6) . . ?
Ru2 Ru3 Ru6 61.14(5) . . ?
C5 Ru3 Ru1 156.5(4) . . ?
C6 Ru3 Ru1 93.5(2) . . ?
C15 Ru3 Ru1 44.3(2) . . ?
C7 Ru3 Ru1 102.0(2) . . ?
Ga2 Ru3 Ru1 55.76(5) . . ?
Ru2 Ru3 Ru1 60.54(5) . . ?
Ru6 Ru3 Ru1 90.52(5) . . ?
C5 Ru3 Ru4 100.3(4) . . ?
C6 Ru3 Ru4 133.6(3) . . ?
C15 Ru3 Ru4 43.6(2) . . ?
C7 Ru3 Ru4 134.5(2) . . ?
Ga2 Ru3 Ru4 53.99(5) . . ?
Ru2 Ru3 Ru4 90.55(5) . . ?
Ru6 Ru3 Ru4 59.80(4) . . ?
Ru1 Ru3 Ru4 59.76(5) . . ?
C8 Ru4 C9 92.5(6) . . ?
C8 Ru4 C15 138.5(4) . . ?
C9 Ru4 C15 128.4(5) . . ?
C8 Ru4 Ga3 96.5(4) . . ?
C9 Ru4 Ga3 85.1(4) . . ?
C15 Ru4 Ga3 93.8(2) . . ?
C8 Ru4 Ga2 94.1(3) . . ?
C9 Ru4 Ga2 84.7(3) . . ?
C15 Ru4 Ga2 84.6(2) . . ?
Ga3 Ru4 Ga2 165.53(5) . . ?
C8 Ru4 Ru5 148.4(3) . . ?
C9 Ru4 Ru5 98.0(5) . . ?
C15 Ru4 Ru5 45.2(3) . . ?
Ga3 Ru4 Ru5 55.19(5) . . ?
Ga2 Ru4 Ru5 116.39(6) . . ?
C8 Ru4 Ru6 100.3(3) . . ?
C9 Ru4 Ru6 155.1(5) . . ?
C15 Ru4 Ru6 45.7(2) . . ?
Ga3 Ru4 Ru6 72.39(5) . . ?
Ga2 Ru4 Ru6 115.24(6) . . ?
Ru5 Ru4 Ru6 60.53(4) . . ?
C8 Ru4 Ru1 150.0(3) . . ?
C9 Ru4 Ru1 89.6(4) . . ?
C15 Ru4 Ru1 44.1(2) . . ?
Ga3 Ru4 Ru1 113.50(7) . . ?
Ga2 Ru4 Ru1 56.24(5) . . ?
Ru5 Ru4 Ru1 60.24(5) . . ?
Ru6 Ru4 Ru1 89.81(5) . . ?
C8 Ru4 Ru3 102.0(4) . . ?
C9 Ru4 Ru3 138.9(3) . . ?
C15 Ru4 Ru3 44.2(2) . . ?
Ga3 Ru4 Ru3 130.11(5) . . ?
Ga2 Ru4 Ru3 56.29(5) . . ?
Ru5 Ru4 Ru3 89.42(5) . . ?
Ru6 Ru4 Ru3 58.97(4) . . ?
Ru1 Ru4 Ru3 59.39(5) . . ?
C11 Ru5 C10 92.5(5) . . ?
C11 Ru5 C15 128.2(5) . . ?
C10 Ru5 C15 138.8(4) . . ?
C11 Ru5 Ga3 85.3(4) . . ?
C10 Ru5 Ga3 96.7(3) . . ?
C15 Ru5 Ga3 93.2(2) . . ?
C11 Ru5 Ga1 84.5(3) . . ?
C10 Ru5 Ga1 94.2(3) . . ?
C15 Ru5 Ga1 84.9(2) . . ?
Ga3 Ru5 Ga1 165.38(5) . . ?
C11 Ru5 Ru4 98.1(5) . . ?
C10 Ru5 Ru4 148.3(3) . . ?
C15 Ru5 Ru4 44.9(2) . . ?
Ga3 Ru5 Ru4 54.87(6) . . ?
Ga1 Ru5 Ru4 116.46(6) . . ?
C11 Ru5 Ru1 89.5(4) . . ?
C10 Ru5 Ru1 149.9(3) . . ?
C15 Ru5 Ru1 44.2(2) . . ?
Ga3 Ru5 Ru1 113.40(6) . . ?
Ga1 Ru5 Ru1 56.09(5) . . ?
Ru4 Ru5 Ru1 60.45(5) . . ?
C11 Ru5 Ru6 154.9(4) . . ?
C10 Ru5 Ru6 100.7(3) . . ?
C15 Ru5 Ru6 45.5(2) . . ?
Ga3 Ru5 Ru6 72.06(6) . . ?
Ga1 Ru5 Ru6 115.40(6) . . ?
Ru4 Ru5 Ru6 60.14(5) . . ?
Ru1 Ru5 Ru6 89.71(6) . . ?
C11 Ru5 Ru2 138.5(3) . . ?
C10 Ru5 Ru2 102.5(3) . . ?
C15 Ru5 Ru2 44.3(2) . . ?
Ga3 Ru5 Ru2 129.91(5) . . ?
Ga1 Ru5 Ru2 56.25(5) . . ?
Ru4 Ru5 Ru2 89.17(5) . . ?
Ru1 Ru5 Ru2 58.96(4) . . ?
Ru6 Ru5 Ru2 59.18(5) . . ?
C13 Ru6 C12 91.0(4) . . ?
C13 Ru6 C14 90.6(4) . . ?
C12 Ru6 C14 97.4(3) . . ?
C13 Ru6 C15 122.1(3) . . ?
C12 Ru6 C15 123.8(3) . . ?
C14 Ru6 C15 123.2(3) . . ?
C13 Ru6 Ru3 86.0(3) . . ?
C12 Ru6 Ru3 160.8(2) . . ?
C14 Ru6 Ru3 101.6(2) . . ?
C15 Ru6 Ru3 45.5(2) . . ?
C13 Ru6 Ru2 86.2(3) . . ?
C12 Ru6 Ru2 102.7(3) . . ?
C14 Ru6 Ru2 159.7(2) . . ?
C15 Ru6 Ru2 45.3(2) . . ?
Ru3 Ru6 Ru2 58.22(5) . . ?
C13 Ru6 Ru4 143.2(3) . . ?
C12 Ru6 Ru4 125.5(3) . . ?
C14 Ru6 Ru4 80.9(2) . . ?
C15 Ru6 Ru4 44.4(2) . . ?
Ru3 Ru6 Ru4 61.23(5) . . ?
Ru2 Ru6 Ru4 89.71(5) . . ?
C13 Ru6 Ru5 142.9(3) . . ?
C12 Ru6 Ru5 81.0(2) . . ?
C14 Ru6 Ru5 126.3(3) . . ?
C15 Ru6 Ru5 44.5(2) . . ?
Ru3 Ru6 Ru5 90.04(5) . . ?
Ru2 Ru6 Ru5 60.90(5) . . ?
Ru4 Ru6 Ru5 59.34(5) . . ?
C17 Ga1 C18 37.2(3) . . ?
C17 Ga1 C16 36.0(3) . . ?
C18 Ga1 C16 58.4(3) . . ?
C17 Ga1 Ru5 132.1(2) . . ?
C18 Ga1 Ru5 164.8(2) . . ?
C16 Ga1 Ru5 106.6(2) . . ?
C17 Ga1 Ru1 127.6(2) . . ?
C18 Ga1 Ru1 125.7(2) . . ?
C16 Ga1 Ru1 152.9(3) . . ?
Ru5 Ga1 Ru1 68.74(6) . . ?
C17 Ga1 Ru2 155.3(3) . . ?
C18 Ga1 Ru2 118.9(2) . . ?
C16 Ga1 Ru2 137.9(2) . . ?
Ru5 Ga1 Ru2 69.28(6) . . ?
Ru1 Ga1 Ru2 67.17(5) . . ?
C26 Ga2 C27 38.8(3) . . ?
C26 Ga2 Ru4 126.4(2) . . ?
C27 Ga2 Ru4 161.3(2) . . ?
C26 Ga2 Ru1 126.4(2) . . ?
C27 Ga2 Ru1 127.2(2) . . ?
Ru4 Ga2 Ru1 69.19(6) . . ?
C26 Ga2 Ru3 159.9(3) . . ?
C27 Ga2 Ru3 122.4(2) . . ?
Ru4 Ga2 Ru3 69.72(5) . . ?
Ru1 Ga2 Ru3 67.81(5) . . ?
C39A Ga3 C40A 36.62(13) . . ?
C39A Ga3 C39B 16.77(19) . . ?
C40A Ga3 C39B 20.61(19) . . ?
C39A Ga3 C38A 36.04(12) . . ?
C40A Ga3 C38A 59.84(19) . . ?
C39B Ga3 C38A 47.9(2) . . ?
C39A Ga3 C40B 49.1(2) . . ?
C40A Ga3 C40B 17.43(19) . . ?
C39B Ga3 C40B 35.60(12) . . ?
C38A Ga3 C40B 61.4(2) . . ?
C39A Ga3 C36A 59.87(19) . . ?
C40A Ga3 C36A 35.64(12) . . ?
C39B Ga3 C36A 50.3(2) . . ?
C38A Ga3 C36A 58.81(18) . . ?
C40B Ga3 C36A 19.00(18) . . ?
C39A Ga3 C38B 20.75(19) . . ?
C40A Ga3 C38B 51.4(2) . . ?
C39B Ga3 C38B 35.22(12) . . ?
C38A Ga3 C38B 16.28(19) . . ?
C40B Ga3 C38B 58.26(18) . . ?
C36A Ga3 C38B 61.8(2) . . ?
C39A Ga3 C37A 59.32(18) . . ?
C40A Ga3 C37A 58.84(18) . . ?
C39B Ga3 C37A 61.1(2) . . ?
C38A Ga3 C37A 35.16(12) . . ?
C40B Ga3 C37A 48.60(19) . . ?
C36A Ga3 C37A 34.69(11) . . ?
C38B Ga3 C37A 47.38(19) . . ?
C39A Ga3 C36B 62.3(2) . . ?
C40A Ga3 C36B 48.5(2) . . ?
C39B Ga3 C36B 57.83(17) . . ?
C38A Ga3 C36B 49.19(19) . . ?
C40B Ga3 C36B 34.29(11) . . ?
C36A Ga3 C36B 17.17(18) . . ?
C38B Ga3 C36B 57.15(17) . . ?
C37A Ga3 C36B 18.53(18) . . ?
C39A Ga3 C37B 50.6(2) . . ?
C40A Ga3 C37B 62.1(2) . . ?
C39B Ga3 C37B 57.51(17) . . ?
C38A Ga3 C37B 19.61(18) . . ?
C40B Ga3 C37B 56.95(17) . . ?
C36A Ga3 C37B 47.6(2) . . ?
C38B Ga3 C37B 34.23(11) . . ?
C37A Ga3 C37B 16.65(18) . . ?
C36B Ga3 C37B 33.74(11) . . ?
C39A Ga3 Ru4 132.02(17) . . ?
C40A Ga3 Ru4 168.59(17) . . ?
C39B Ga3 Ru4 148.02(16) . . ?
C38A Ga3 Ru4 111.69(17) . . ?
C40B Ga3 Ru4 167.59(15) . . ?
C36A Ga3 Ru4 148.96(16) . . ?
C38B Ga3 Ru4 118.29(17) . . ?
C37A Ga3 Ru4 119.54(16) . . ?
C36B Ga3 Ru4 133.30(15) . . ?
C37B Ga3 Ru4 112.84(16) . . ?
C39A Ga3 Ru5 151.02(17) . . ?
C40A Ga3 Ru5 120.10(18) . . ?
C39B Ga3 Ru5 136.06(16) . . ?
C38A Ga3 Ru5 167.55(16) . . ?
C40B Ga3 Ru5 114.39(16) . . ?
C36A Ga3 Ru5 113.05(17) . . ?
C38B Ga3 Ru5 171.25(16) . . ?
C37A Ga3 Ru5 132.76(16) . . ?
C36B Ga3 Ru5 120.20(16) . . ?
C37B Ga3 Ru5 147.95(15) . . ?
Ru4 Ga3 Ru5 69.94(6) . . ?
O1 C1 Ru1 177.8(8) . . ?
O2 C2 Ru1 178.3(8) . . ?
O3 C3 Ru2 177.0(10) . . ?
O4 C4 Ru2 175.8(8) . . ?
O5 C5 Ru3 178.3(12) . . ?
O6 C6 Ru3 175.5(8) . . ?
O7 C7 Ru3 137.7(7) . . ?
O7 C7 Ru2 137.3(7) . . ?
Ru3 C7 Ru2 84.8(3) . . ?
O8 C8 Ru4 178.1(12) . . ?
O9 C9 Ru4 174.9(15) . . ?
O10 C10 Ru5 178.8(10) . . ?
O11 C11 Ru5 176.4(15) . . ?
O12 C12 Ru6 173.2(8) . . ?
O13 C13 Ru6 176.7(8) . . ?
O14 C14 Ru6 173.6(8) . . ?
Ru1 C15 Ru4 91.7(3) . . ?
Ru1 C15 Ru5 91.1(3) . . ?
Ru4 C15 Ru5 89.9(3) . . ?
Ru1 C15 Ru3 90.6(3) . . ?
Ru4 C15 Ru3 92.2(4) . . ?
Ru5 C15 Ru3 177.2(4) . . ?
Ru1 C15 Ru2 89.6(3) . . ?
Ru4 C15 Ru2 177.8(5) . . ?
Ru5 C15 Ru2 91.7(4) . . ?
Ru3 C15 Ru2 86.1(3) . . ?
Ru1 C15 Ru6 178.1(4) . . ?
Ru4 C15 Ru6 89.9(3) . . ?
Ru5 C15 Ru6 90.0(3) . . ?
Ru3 C15 Ru6 88.3(3) . . ?
Ru2 C15 Ru6 88.7(3) . . ?
C20 C16 C17 106.0(8) . . ?
C20 C16 C21 127.5(9) . . ?
C17 C16 C21 126.3(9) . . ?
C20 C16 Ga1 86.7(6) . . ?
C17 C16 Ga1 59.2(5) . . ?
C21 C16 Ga1 121.6(8) . . ?
C16 C17 C18 108.6(8) . . ?
C16 C17 C22 124.0(8) . . ?
C18 C17 C22 124.2(7) . . ?
C16 C17 Ga1 84.8(5) . . ?
C18 C17 Ga1 81.0(5) . . ?
C22 C17 Ga1 118.5(7) . . ?
C19 C18 C17 106.4(8) . . ?
C19 C18 C23 127.9(8) . . ?
C17 C18 C23 125.4(7) . . ?
C19 C18 Ga1 88.5(5) . . ?
C17 C18 Ga1 61.8(5) . . ?
C23 C18 Ga1 119.3(6) . . ?
C18 C19 C20 108.6(8) . . ?
C18 C19 C24 126.1(9) . . ?
C20 C19 C24 125.3(9) . . ?
C16 C20 C19 110.4(8) . . ?
C16 C20 C25 125.4(10) . . ?
C19 C20 C25 124.3(10) . . ?
C30 C26 C27 106.4(8) . . ?
C30 C26 C31 125.6(8) . . ?
C27 C26 C31 126.0(7) . . ?
C30 C26 Ga2 88.4(5) . . ?
C27 C26 Ga2 74.0(4) . . ?
C31 C26 Ga2 116.7(6) . . ?
C28 C27 C26 107.8(8) . . ?
C28 C27 C32 127.0(8) . . ?
C26 C27 C32 123.9(7) . . ?
C28 C27 Ga2 90.4(5) . . ?
C26 C27 Ga2 67.2(5) . . ?
C32 C27 Ga2 117.7(6) . . ?
C27 C28 C29 108.2(8) . . ?
C27 C28 C33 127.1(9) . . ?
C29 C28 C33 124.7(9) . . ?
C30 C29 C28 109.8(8) . . ?
C30 C29 C34 125.3(11) . . ?
C28 C29 C34 124.9(10) . . ?
C29 C30 C26 107.7(8) . . ?
C29 C30 C35 127.8(9) . . ?
C26 C30 C35 124.5(9) . . ?
C37A C36A C40A 107.7 . . ?
C37A C36A C41A 126.0 . . ?
C40A C36A C41A 126.3 . . ?
C37A C36A Ga3 73.7(2) . . ?
C40A C36A Ga3 68.7(2) . . ?
C41A C36A Ga3 123.1(2) . . ?
C36A C37A C38A 108.1 . . ?
C36A C37A C42A 125.7 . . ?
C38A C37A C42A 126.1 . . ?
C36A C37A Ga3 71.6(2) . . ?
C38A C37A Ga3 69.9(2) . . ?
C42A C37A Ga3 124.2(2) . . ?
C39A C38A C37A 108.1 . . ?
C39A C38A C43A 125.7 . . ?
C37A C38A C43A 126.2 . . ?
C39A C38A Ga3 69.3(2) . . ?
C37A C38A Ga3 75.0(2) . . ?
C43A C38A Ga3 121.5(2) . . ?
C38A C39A C40A 107.7 . . ?
C38A C39A C44A 126.0 . . ?
C40A C39A C44A 126.3 . . ?
C38A C39A Ga3 74.7(2) . . ?
C40A C39A Ga3 72.5(2) . . ?
C44A C39A Ga3 118.6(2) . . ?
C36A C40A C39A 108.3 . . ?
C36A C40A C45A 125.8 . . ?
C39A C40A C45A 125.8 . . ?
C36A C40A Ga3 75.6(2) . . ?
C39A C40A Ga3 70.9(2) . . ?
C45A C40A Ga3 119.4(2) . . ?
C40B C36B C37B 107.7 . . ?
C40B C36B C41B 126.0 . . ?
C37B C36B C41B 126.3 . . ?
C40B C36B Ga3 69.3(2) . . ?
C37B C36B Ga3 73.4(2) . . ?
C41B C36B Ga3 122.8(2) . . ?
C36B C37B C38B 108.3 . . ?
C36B C37B C42B 125.8 . . ?
C38B C37B C42B 125.8 . . ?
C36B C37B Ga3 72.8(2) . . ?
C38B C37B Ga3 69.8(2) . . ?
C42B C37B Ga3 123.1(2) . . ?
C39B C38B C37B 107.7 . . ?
C39B C38B C43B 126.0 . . ?
C37B C38B C43B 126.3 . . ?
C39B C38B Ga3 69.8(2) . . ?
C37B C38B Ga3 76.0(2) . . ?
C43B C38B Ga3 119.9(2) . . ?
C38B C39B C40B 108.1 . . ?
C38B C39B C44B 125.7 . . ?
C40B C39B C44B 126.2 . . ?
C38B C39B Ga3 74.9(2) . . ?
C40B C39B Ga3 74.0(2) . . ?
C44B C39B Ga3 117.2(2) . . ?
C36B C40B C39B 108.1 . . ?
C36B C40B C45B 125.7 . . ?
C39B C40B C45B 126.2 . . ?
C36B C40B Ga3 76.4(2) . . ?
C39B C40B Ga3 70.4(2) . . ?
C45B C40B Ga3 119.0(2) . . ?
C46A C47A C48A 109(2) . . ?
C47A C48A C49A 130(2) . . ?
C48A C49A C50A 117.7(18) . . ?
C51A C50A C49A 109(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.052
_refine_diff_density_min         -2.858
_refine_diff_density_rms         0.184