# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
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#  except for the purpose of generating routine backup copies 
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data_sad
_database_code_depnum_ccdc_archive 'CCDC 895000'
#TrackingRef 'web_deposit_cif_file_0_BinLiu_1344243062.Ru2Cl2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H8 C12 O14 P4 Ru2, 2(C4 H12 N2), 6(H2 O)'
_chemical_formula_sum            'C12 H44 Cl2 N4 O20 P4 Ru2'
_chemical_formula_weight         961.43

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'
N N 0.0061 0.0033 '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'
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'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.902(3)
_cell_length_b                   9.285(3)
_cell_length_c                   10.041(3)
_cell_angle_alpha                92.616(5)
_cell_angle_beta                 93.460(5)
_cell_angle_gamma                105.802(4)
_cell_volume                     795.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rodlike
_exptl_crystal_colour            modena
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             486
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_T_max  0.7665
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'APEX II CCD'
_diffrn_measurement_method       '\w-\p scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3928
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.05
_reflns_number_total             2753
_reflns_number_gt                2189
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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^)+(0.0568P)^2^+0.0000P] 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         2753
_refine_ls_number_parameters     218
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_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 0.87425(5) -0.03511(4) 1.04862(4) 0.01893(15) Uani 1 1 d . . .
P1 P 0.85262(16) -0.10109(14) 0.74759(13) 0.0221(3) Uani 1 1 d . . .
P2 P 0.90337(16) 0.21653(14) 0.86212(13) 0.0224(3) Uani 1 1 d . . .
Cl1 Cl 0.61196(17) -0.13260(16) 1.14635(15) 0.0380(4) Uani 1 1 d . . .
N1 N 0.7545(5) 0.3990(5) 0.3683(4) 0.0338(11) Uani 1 1 d . . .
H1A H 0.8526 0.4303 0.4070 0.041 Uiso 1 1 calc R . .
H1B H 0.6920 0.3498 0.4285 0.041 Uiso 1 1 calc R . .
N2 N 0.5292(5) 0.3703(5) 0.1499(4) 0.0294(10) Uani 1 1 d . . .
H2A H 0.4294 0.3366 0.1153 0.035 Uiso 1 1 calc R . .
H2B H 0.5870 0.4175 0.0861 0.035 Uiso 1 1 calc R . .
O1 O 0.7730(4) -0.1484(3) 0.8786(3) 0.0228(8) Uani 1 1 d . . .
O2 O 1.0316(4) -0.0736(3) 0.7787(3) 0.0221(8) Uani 1 1 d . . .
O3 O 0.7849(4) -0.2108(4) 0.6336(3) 0.0289(8) Uani 1 1 d . . .
O4 O 0.8175(4) 0.1432(3) 0.9816(3) 0.0241(8) Uani 1 1 d . . .
O5 O 1.0783(4) 0.2197(3) 0.8852(3) 0.0239(8) Uani 1 1 d . . .
O6 O 0.8826(4) 0.3661(4) 0.8375(3) 0.0310(9) Uani 1 1 d . . .
O7 O 0.6591(5) 0.0674(5) 0.6919(4) 0.0467(11) Uani 1 1 d . . .
H7 H 0.6253 0.0966 0.7591 0.070 Uiso 1 1 calc R . .
C1 C 0.8267(6) 0.0845(5) 0.7166(5) 0.0260(12) Uani 1 1 d . . .
C2 C 0.9031(7) 0.1412(6) 0.5924(5) 0.0320(13) Uani 1 1 d . . .
H2C H 0.8562 0.0728 0.5172 0.048 Uiso 1 1 calc R . .
H2D H 1.0129 0.1489 0.6034 0.048 Uiso 1 1 calc R . .
H2E H 0.8890 0.2382 0.5772 0.048 Uiso 1 1 calc R . .
C3 C 0.7019(7) 0.5313(6) 0.3303(6) 0.0330(13) Uani 1 1 d . . .
H3A H 0.7719 0.5879 0.2690 0.040 Uiso 1 1 calc R . .
H3B H 0.7042 0.5962 0.4093 0.040 Uiso 1 1 calc R . .
C4 C 0.5373(7) 0.4791(6) 0.2645(5) 0.0335(13) Uani 1 1 d . . .
H4A H 0.4657 0.4324 0.3292 0.040 Uiso 1 1 calc R . .
H4B H 0.5057 0.5647 0.2336 0.040 Uiso 1 1 calc R . .
C5 C 0.5855(7) 0.2417(6) 0.1867(6) 0.0345(14) Uani 1 1 d . . .
H5A H 0.5829 0.1769 0.1075 0.041 Uiso 1 1 calc R . .
H5B H 0.5174 0.1841 0.2487 0.041 Uiso 1 1 calc R . .
C6 C 0.7508(7) 0.2950(6) 0.2506(6) 0.0395(15) Uani 1 1 d . . .
H6A H 0.7855 0.2099 0.2785 0.047 Uiso 1 1 calc R . .
H6B H 0.8207 0.3460 0.1866 0.047 Uiso 1 1 calc R . .
O8 O 0.9080(5) 0.5404(4) 0.6175(4) 0.0320(9) Uani 1 1 d D . .
O9 O 0.4834(6) 0.7515(6) 0.4788(5) 0.0583(13) Uani 1 1 d D . .
O10 O 0.2783(5) 0.4757(4) 0.0285(4) 0.0315(9) Uani 1 1 d D . .
H8A H 0.880(7) 0.492(5) 0.685(4) 0.047 Uiso 1 1 d D . .
H8B H 0.881(7) 0.620(4) 0.624(6) 0.047 Uiso 1 1 d D . .
H9A H 0.574(4) 0.785(7) 0.517(6) 0.047 Uiso 1 1 d D . .
H9B H 0.521(7) 0.796(6) 0.413(4) 0.047 Uiso 1 1 d D . .
H10A H 0.221(6) 0.521(6) 0.067(6) 0.047 Uiso 1 1 d D . .
H10B H 0.205(5) 0.412(5) -0.015(5) 0.047 Uiso 1 1 d 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
Ru1 0.0181(2) 0.0174(2) 0.0216(2) 0.00089(15) 0.00052(16) 0.00554(16)
P1 0.0225(8) 0.0200(7) 0.0240(7) -0.0007(5) -0.0008(6) 0.0070(6)
P2 0.0265(8) 0.0203(7) 0.0225(7) 0.0017(5) 0.0006(6) 0.0101(6)
Cl1 0.0284(8) 0.0403(8) 0.0465(9) 0.0052(7) 0.0094(7) 0.0098(6)
N1 0.025(3) 0.037(3) 0.036(3) -0.003(2) -0.011(2) 0.005(2)
N2 0.023(3) 0.035(2) 0.027(2) 0.003(2) -0.0029(19) 0.004(2)
O1 0.023(2) 0.0184(17) 0.0248(19) -0.0012(14) -0.0019(15) 0.0030(15)
O2 0.025(2) 0.0210(17) 0.0221(18) -0.0022(14) -0.0005(15) 0.0109(15)
O3 0.029(2) 0.0260(19) 0.029(2) -0.0051(16) -0.0045(16) 0.0069(16)
O4 0.030(2) 0.0193(17) 0.0257(19) 0.0028(14) 0.0014(16) 0.0112(15)
O5 0.029(2) 0.0163(17) 0.0270(19) 0.0023(14) -0.0014(16) 0.0083(15)
O6 0.044(3) 0.0209(18) 0.034(2) 0.0028(16) 0.0080(18) 0.0166(17)
O7 0.042(3) 0.056(3) 0.046(3) 0.000(2) -0.004(2) 0.022(2)
C1 0.030(3) 0.022(3) 0.028(3) 0.001(2) -0.007(2) 0.012(2)
C2 0.048(4) 0.029(3) 0.023(3) 0.007(2) 0.012(3) 0.013(3)
C3 0.033(4) 0.029(3) 0.036(3) -0.002(2) -0.003(3) 0.008(3)
C4 0.039(4) 0.030(3) 0.036(3) 0.005(2) 0.000(3) 0.017(3)
C5 0.033(4) 0.035(3) 0.036(3) -0.004(3) -0.001(3) 0.011(3)
C6 0.037(4) 0.041(3) 0.041(4) -0.011(3) -0.011(3) 0.018(3)
O8 0.038(2) 0.034(2) 0.028(2) 0.0016(17) 0.0038(18) 0.0151(19)
O9 0.061(4) 0.067(3) 0.040(3) 0.013(2) -0.001(2) 0.005(3)
O10 0.023(2) 0.025(2) 0.046(3) -0.0041(17) 0.0030(18) 0.0061(16)

_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 O2 1.982(3) 2_757 ?
Ru1 O1 1.991(3) . ?
Ru1 O4 1.991(3) . ?
Ru1 O5 2.006(3) 2_757 ?
Ru1 Ru1 2.4326(10) 2_757 ?
Ru1 Cl1 2.5379(16) . ?
P1 O3 1.479(3) . ?
P1 O2 1.554(4) . ?
P1 O1 1.556(3) . ?
P1 C1 1.838(5) . ?
P2 O6 1.480(3) . ?
P2 O4 1.546(4) . ?
P2 O5 1.552(4) . ?
P2 C1 1.834(5) . ?
N1 C6 1.485(6) . ?
N1 C3 1.485(7) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C5 1.469(6) . ?
N2 C4 1.482(6) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
O2 Ru1 1.982(3) 2_757 ?
O5 Ru1 2.006(3) 2_757 ?
O7 C1 1.461(6) . ?
O7 H7 0.8200 . ?
C1 C2 1.504(7) . ?
C2 H2C 0.9600 . ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
C3 C4 1.512(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.510(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
O8 H8A 0.84(2) . ?
O8 H8B 0.83(2) . ?
O9 H9A 0.85(2) . ?
O9 H9B 0.84(2) . ?
O10 H10A 0.84(2) . ?
O10 H10B 0.84(2) . ?

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
O2 Ru1 O1 177.90(13) 2_757 . ?
O2 Ru1 O4 92.47(13) 2_757 . ?
O1 Ru1 O4 88.10(13) . . ?
O2 Ru1 O5 88.87(13) 2_757 2_757 ?
O1 Ru1 O5 90.49(13) . 2_757 ?
O4 Ru1 O5 177.55(13) . 2_757 ?
O2 Ru1 Ru1 91.36(10) 2_757 2_757 ?
O1 Ru1 Ru1 90.64(10) . 2_757 ?
O4 Ru1 Ru1 91.88(10) . 2_757 ?
O5 Ru1 Ru1 90.14(10) 2_757 2_757 ?
O2 Ru1 Cl1 91.12(10) 2_757 . ?
O1 Ru1 Cl1 86.83(10) . . ?
O4 Ru1 Cl1 92.48(11) . . ?
O5 Ru1 Cl1 85.45(11) 2_757 . ?
Ru1 Ru1 Cl1 174.89(4) 2_757 . ?
O3 P1 O2 114.3(2) . . ?
O3 P1 O1 112.0(2) . . ?
O2 P1 O1 107.14(19) . . ?
O3 P1 C1 111.5(2) . . ?
O2 P1 C1 105.1(2) . . ?
O1 P1 C1 106.3(2) . . ?
O6 P2 O4 114.0(2) . . ?
O6 P2 O5 112.5(2) . . ?
O4 P2 O5 107.80(19) . . ?
O6 P2 C1 110.8(2) . . ?
O4 P2 C1 105.9(2) . . ?
O5 P2 C1 105.3(2) . . ?
C6 N1 C3 111.8(4) . . ?
C6 N1 H1A 109.3 . . ?
C3 N1 H1A 109.3 . . ?
C6 N1 H1B 109.3 . . ?
C3 N1 H1B 109.3 . . ?
H1A N1 H1B 107.9 . . ?
C5 N2 C4 113.0(4) . . ?
C5 N2 H2A 109.0 . . ?
C4 N2 H2A 109.0 . . ?
C5 N2 H2B 109.0 . . ?
C4 N2 H2B 109.0 . . ?
H2A N2 H2B 107.8 . . ?
P1 O1 Ru1 117.46(19) . . ?
P1 O2 Ru1 117.49(18) . 2_757 ?
P2 O4 Ru1 117.13(19) . . ?
P2 O5 Ru1 117.42(19) . 2_757 ?
C1 O7 H7 109.5 . . ?
O7 C1 C2 107.2(4) . . ?
O7 C1 P2 109.2(3) . . ?
C2 C1 P2 111.5(4) . . ?
O7 C1 P1 107.9(3) . . ?
C2 C1 P1 110.2(3) . . ?
P2 C1 P1 110.7(3) . . ?
C1 C2 H2C 109.5 . . ?
C1 C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
N1 C3 C4 109.4(4) . . ?
N1 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
N2 C4 C3 110.4(5) . . ?
N2 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N2 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N2 C5 C6 110.3(4) . . ?
N2 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
N2 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N1 C6 C5 109.1(5) . . ?
N1 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
N1 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
H8A O8 H8B 108(6) . . ?
H9A O9 H9B 86(6) . . ?
H10A O10 H10B 96(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O1 Ru1 168.93(19) . . . . ?
O2 P1 O1 Ru1 42.8(2) . . . . ?
C1 P1 O1 Ru1 -69.1(3) . . . . ?
O2 Ru1 O1 P1 173(3) 2_757 . . . ?
O4 Ru1 O1 P1 67.6(2) . . . . ?
O5 Ru1 O1 P1 -114.4(2) 2_757 . . . ?
Ru1 Ru1 O1 P1 -24.3(2) 2_757 . . . ?
Cl1 Ru1 O1 P1 160.1(2) . . . . ?
O3 P1 O2 Ru1 -166.82(19) . . . 2_757 ?
O1 P1 O2 Ru1 -42.1(2) . . . 2_757 ?
C1 P1 O2 Ru1 70.7(3) . . . 2_757 ?
O6 P2 O4 Ru1 -166.9(2) . . . . ?
O5 P2 O4 Ru1 -41.3(2) . . . . ?
C1 P2 O4 Ru1 71.0(3) . . . . ?
O2 Ru1 O4 P2 113.3(2) 2_757 . . . ?
O1 Ru1 O4 P2 -68.8(2) . . . . ?
O5 Ru1 O4 P2 -124(3) 2_757 . . . ?
Ru1 Ru1 O4 P2 21.82(19) 2_757 . . . ?
Cl1 Ru1 O4 P2 -155.50(19) . . . . ?
O6 P2 O5 Ru1 169.57(19) . . . 2_757 ?
O4 P2 O5 Ru1 43.1(2) . . . 2_757 ?
C1 P2 O5 Ru1 -69.6(3) . . . 2_757 ?
O6 P2 C1 O7 -61.4(4) . . . . ?
O4 P2 C1 O7 62.7(4) . . . . ?
O5 P2 C1 O7 176.7(3) . . . . ?
O6 P2 C1 C2 56.9(4) . . . . ?
O4 P2 C1 C2 -179.0(4) . . . . ?
O5 P2 C1 C2 -65.0(4) . . . . ?
O6 P2 C1 P1 -180.0(2) . . . . ?
O4 P2 C1 P1 -55.9(3) . . . . ?
O5 P2 C1 P1 58.1(3) . . . . ?
O3 P1 C1 O7 58.0(4) . . . . ?
O2 P1 C1 O7 -177.7(3) . . . . ?
O1 P1 C1 O7 -64.4(4) . . . . ?
O3 P1 C1 C2 -58.7(4) . . . . ?
O2 P1 C1 C2 65.6(4) . . . . ?
O1 P1 C1 C2 178.9(4) . . . . ?
O3 P1 C1 P2 177.4(2) . . . . ?
O2 P1 C1 P2 -58.3(3) . . . . ?
O1 P1 C1 P2 55.1(3) . . . . ?
C6 N1 C3 C4 58.6(6) . . . . ?
C5 N2 C4 C3 55.4(6) . . . . ?
N1 C3 C4 N2 -55.0(6) . . . . ?
C4 N2 C5 C6 -56.3(6) . . . . ?
C3 N1 C6 C5 -59.5(6) . . . . ?
N2 C5 C6 N1 56.9(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B O9 0.90 1.91 2.787(7) 164.6 2_666
N1 H1A O8 0.90 2.10 2.895(6) 146.2 2_766
N1 H1A O8 0.90 2.27 2.858(6) 122.5 .
N2 H2A O1 0.90 2.15 2.899(5) 140.4 2_656
N2 H2A O10 0.90 2.27 2.899(6) 126.9 .
N2 H2B O10 0.90 1.83 2.731(6) 173.4 2_665
O7 H7 Cl1 0.82 2.46 3.164(5) 143.9 2_657
O8 H8A O6 0.84(2) 1.97(3) 2.781(5) 161(6) .
O8 H8B O3 0.83(2) 1.99(2) 2.816(5) 171(6) 1_565
O9 H9A O3 0.85(2) 2.14(3) 2.946(6) 159(6) 1_565
O9 H9B O7 0.84(2) 2.51(6) 2.922(7) 111(5) 2_666
O10 H10A O6 0.84(2) 1.85(2) 2.687(5) 173(6) 2_666
O10 H10B O5 0.84(2) 2.02(3) 2.822(5) 162(6) 1_454

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.119


data_rucl
_database_code_depnum_ccdc_archive 'CCDC 895001'
#TrackingRef 'web_deposit_cif_file_1_BinLiu_1344243062.Ru2Cl.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H10 C1 O15 P4 Ru2, 2(C4 H12 N2), 5(H2 O)'
_chemical_formula_sum            'C12 H44 Cl N4 O20 P4 Ru2'
_chemical_formula_weight         925.98

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'
N N 0.0061 0.0033 '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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   12.132(2)
_cell_length_b                   16.893(3)
_cell_length_c                   16.690(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.229(2)
_cell_angle_gamma                90.00
_cell_volume                     3248.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1876
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8298
_exptl_absorpt_correction_T_max  0.8298
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'APEX II CCD'
_diffrn_measurement_method       '\w-\p scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15321
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5745
_reflns_number_gt                4361
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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^)+(0.0553P)^2^+4.2887P] 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         5745
_refine_ls_number_parameters     425
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.010
_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 0.41266(3) 0.242954(17) 0.73890(2) 0.02087(12) Uani 1 1 d . . .
Ru2 Ru 0.61630(3) 0.249892(16) 0.767953(19) 0.01943(12) Uani 1 1 d . . .
Cl1 Cl 0.84063(10) 0.24956(6) 0.79684(8) 0.0369(3) Uani 1 1 d . . .
P1 P 0.54300(9) 0.14465(6) 0.88983(7) 0.0246(3) Uani 1 1 d . . .
P2 P 0.53437(10) 0.32516(6) 0.90436(7) 0.0254(3) Uani 1 1 d . . .
P3 P 0.48450(10) 0.34999(6) 0.61997(7) 0.0270(3) Uani 1 1 d . . .
P4 P 0.49280(10) 0.17140(6) 0.59968(7) 0.0286(3) Uani 1 1 d . . .
O1 O 0.4239(2) 0.14984(15) 0.81906(17) 0.0268(7) Uani 1 1 d . . .
O2 O 0.6406(2) 0.15709(15) 0.84998(17) 0.0241(6) Uani 1 1 d . . .
O3 O 0.5555(3) 0.06916(16) 0.93877(18) 0.0348(7) Uani 1 1 d . . .
O4 O 0.4166(2) 0.31972(16) 0.83384(18) 0.0284(7) Uani 1 1 d . . .
O5 O 0.6344(2) 0.32735(15) 0.86464(17) 0.0247(6) Uani 1 1 d . . .
O6 O 0.5391(3) 0.39267(17) 0.96302(19) 0.0376(8) Uani 1 1 d . . .
O7 O 0.6577(3) 0.22734(18) 1.02871(18) 0.0330(7) Uani 1 1 d . . .
H7 H 0.7114 0.2308 1.0089 0.050 Uiso 1 1 calc R . .
O8 O 0.3851(2) 0.33511(15) 0.65864(18) 0.0270(6) Uani 1 1 d . . .
O9 O 0.6030(2) 0.34433(15) 0.68971(17) 0.0264(6) Uani 1 1 d . . .
O10 O 0.4643(3) 0.42715(17) 0.5741(2) 0.0410(8) Uani 1 1 d . . .
O11 O 0.3948(2) 0.16691(16) 0.64090(17) 0.0283(7) Uani 1 1 d . . .
O12 O 0.6104(2) 0.17304(16) 0.67195(17) 0.0269(7) Uani 1 1 d . . .
O13 O 0.4864(3) 0.10659(18) 0.53809(19) 0.0422(8) Uani 1 1 d . . .
O14 O 0.3631(3) 0.2707(2) 0.48646(19) 0.0418(8) Uani 1 1 d . . .
H14 H 0.3671 0.2677 0.4384 0.063 Uiso 1 1 calc R . .
O15 O 0.2120(3) 0.2232(2) 0.6982(2) 0.0363(8) Uani 1 1 d D . .
O16 O 0.2298(6) 0.3754(3) 0.9201(4) 0.119(2) Uani 1 1 d D . .
O17 O 0.0883(5) 0.2991(4) 0.7777(4) 0.114(2) Uani 1 1 d D . .
O18 O 0.2486(4) 0.0400(2) 0.5770(3) 0.0626(11) Uani 1 1 d D . .
O19 O 0.5188(4) 0.4536(2) 0.1185(2) 0.0567(10) Uani 1 1 d D . .
O20 O 0.1299(7) 0.9658(4) 0.0907(3) 0.161(4) Uani 1 1 d D . .
N1 N 0.3329(4) 0.0652(2) 0.3890(2) 0.0438(11) Uani 1 1 d . . .
H1D H 0.3751 0.0753 0.4428 0.053 Uiso 1 1 calc R . .
H1E H 0.2882 0.1078 0.3689 0.053 Uiso 1 1 calc R . .
N2 N 0.2686(4) -0.0387(2) 0.2460(2) 0.0426(10) Uani 1 1 d . . .
H2A H 0.3130 -0.0815 0.2661 0.051 Uiso 1 1 calc R . .
H2B H 0.2265 -0.0487 0.1921 0.051 Uiso 1 1 calc R . .
N3 N 0.2216(4) 0.0519(2) 0.7626(3) 0.0449(11) Uani 1 1 d . . .
H3D H 0.1721 0.0627 0.7111 0.054 Uiso 1 1 calc R . .
H3E H 0.2825 0.0849 0.7722 0.054 Uiso 1 1 calc R . .
N4 N 0.2820(4) -0.0390(2) 0.9154(3) 0.0476(12) Uani 1 1 d . . .
H4A H 0.2204 -0.0715 0.9056 0.057 Uiso 1 1 calc R . .
H4B H 0.3312 -0.0502 0.9669 0.057 Uiso 1 1 calc R . .
C1 C 0.4534(4) 0.2227(3) 1.0032(3) 0.0381(11) Uani 1 1 d . . .
H1A H 0.4610 0.1731 1.0324 0.057 Uiso 1 1 calc R . .
H1B H 0.3786 0.2255 0.9611 0.057 Uiso 1 1 calc R . .
H1C H 0.4612 0.2653 1.0427 0.057 Uiso 1 1 calc R . .
C2 C 0.5481(4) 0.2296(2) 0.9609(3) 0.0262(9) Uani 1 1 d . . .
C3 C 0.5729(4) 0.2782(3) 0.5040(3) 0.0444(12) Uani 1 1 d . . .
H3A H 0.5641 0.3288 0.4765 0.067 Uiso 1 1 calc R . .
H3B H 0.5656 0.2370 0.4630 0.067 Uiso 1 1 calc R . .
H3C H 0.6479 0.2751 0.5458 0.067 Uiso 1 1 calc R . .
C4 C 0.4788(4) 0.2681(3) 0.5464(3) 0.0300(10) Uani 1 1 d . . .
C5 C 0.1896(4) -0.0249(3) 0.2966(3) 0.0437(12) Uani 1 1 d . . .
H5A H 0.1436 -0.0720 0.2958 0.052 Uiso 1 1 calc R . .
H5B H 0.1370 0.0182 0.2721 0.052 Uiso 1 1 calc R . .
C6 C 0.2579(4) -0.0047(3) 0.3864(3) 0.0433(12) Uani 1 1 d . . .
H6A H 0.2049 0.0065 0.4181 0.052 Uiso 1 1 calc R . .
H6B H 0.3056 -0.0495 0.4125 0.052 Uiso 1 1 calc R . .
C7 C 0.4126(5) 0.0516(3) 0.3378(3) 0.0486(13) Uani 1 1 d . . .
H7A H 0.4659 0.0089 0.3625 0.058 Uiso 1 1 calc R . .
H7B H 0.4577 0.0990 0.3380 0.058 Uiso 1 1 calc R . .
C8 C 0.3442(5) 0.0306(3) 0.2487(3) 0.0503(14) Uani 1 1 d . . .
H8A H 0.2968 0.0754 0.2222 0.060 Uiso 1 1 calc R . .
H8B H 0.3971 0.0189 0.2171 0.060 Uiso 1 1 calc R . .
C9 C 0.1624(5) 0.0653(3) 0.8272(3) 0.0575(15) Uani 1 1 d . . .
H9A H 0.0925 0.0333 0.8141 0.069 Uiso 1 1 calc R . .
H9B H 0.1402 0.1205 0.8268 0.069 Uiso 1 1 calc R . .
C10 C 0.2431(5) 0.0434(3) 0.9135(3) 0.0521(14) Uani 1 1 d . . .
H10A H 0.3100 0.0783 0.9281 0.063 Uiso 1 1 calc R . .
H10B H 0.2032 0.0505 0.9551 0.063 Uiso 1 1 calc R . .
C11 C 0.3406(5) -0.0526(3) 0.8512(3) 0.0490(14) Uani 1 1 d . . .
H11A H 0.3625 -0.1079 0.8520 0.059 Uiso 1 1 calc R . .
H11B H 0.4108 -0.0210 0.8647 0.059 Uiso 1 1 calc R . .
C12 C 0.2625(5) -0.0310(3) 0.7645(3) 0.0517(15) Uani 1 1 d . . .
H12A H 0.3044 -0.0372 0.7240 0.062 Uiso 1 1 calc R . .
H12B H 0.1963 -0.0664 0.7484 0.062 Uiso 1 1 calc R . .
H15A H 0.169(5) 0.250(3) 0.719(4) 0.078 Uiso 1 1 d D . .
H15B H 0.191(6) 0.237(3) 0.6480(16) 0.078 Uiso 1 1 d D . .
H16A H 0.231(6) 0.4259(13) 0.915(4) 0.078 Uiso 1 1 d D . .
H16B H 0.213(6) 0.351(4) 0.875(2) 0.078 Uiso 1 1 d D . .
H17A H 0.050(5) 0.268(3) 0.801(4) 0.078 Uiso 1 1 d D . .
H17B H 0.098(6) 0.338(3) 0.810(3) 0.078 Uiso 1 1 d D . .
H18A H 0.293(4) 0.079(2) 0.598(4) 0.078 Uiso 1 1 d D . .
H18B H 0.187(3) 0.064(3) 0.546(3) 0.078 Uiso 1 1 d D . .
H19A H 0.516(5) 0.424(3) 0.076(3) 0.078 Uiso 1 1 d D . .
H19B H 0.496(5) 0.5001(18) 0.100(4) 0.078 Uiso 1 1 d D . .
H20A H 0.121(6) 1.0131(14) 0.081(4) 0.078 Uiso 1 1 d D . .
H20B H 0.121(5) 0.946(3) 0.043(2) 0.078 Uiso 1 1 d 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
Ru1 0.0220(2) 0.02223(18) 0.0164(2) 0.00102(12) 0.00316(14) -0.00056(12)
Ru2 0.0213(2) 0.01995(19) 0.0153(2) -0.00091(12) 0.00323(14) -0.00024(11)
Cl1 0.0286(6) 0.0512(7) 0.0302(6) -0.0002(5) 0.0081(5) -0.0026(5)
P1 0.0266(6) 0.0246(5) 0.0194(6) 0.0037(4) 0.0025(4) -0.0039(4)
P2 0.0301(6) 0.0261(5) 0.0200(6) -0.0035(4) 0.0077(5) 0.0005(4)
P3 0.0305(6) 0.0266(5) 0.0230(6) 0.0060(4) 0.0069(5) 0.0022(4)
P4 0.0297(6) 0.0302(6) 0.0209(6) -0.0058(5) 0.0010(5) 0.0047(4)
O1 0.0246(15) 0.0265(14) 0.0251(16) 0.0050(12) 0.0018(12) -0.0056(11)
O2 0.0254(15) 0.0249(14) 0.0192(15) 0.0019(11) 0.0028(12) 0.0008(11)
O3 0.0432(19) 0.0288(15) 0.0268(17) 0.0090(13) 0.0028(14) -0.0066(13)
O4 0.0277(16) 0.0325(15) 0.0251(16) 0.0000(12) 0.0081(13) 0.0048(12)
O5 0.0279(16) 0.0240(14) 0.0206(15) -0.0046(11) 0.0052(12) -0.0021(11)
O6 0.050(2) 0.0353(17) 0.0281(17) -0.0068(14) 0.0123(15) 0.0038(14)
O7 0.0292(17) 0.0466(17) 0.0205(16) 0.0001(14) 0.0038(13) -0.0028(14)
O8 0.0285(16) 0.0262(14) 0.0254(16) 0.0026(12) 0.0068(12) 0.0033(12)
O9 0.0274(16) 0.0260(14) 0.0244(16) 0.0048(12) 0.0058(12) -0.0001(12)
O10 0.049(2) 0.0341(17) 0.0368(19) 0.0155(14) 0.0096(16) 0.0039(14)
O11 0.0303(16) 0.0280(15) 0.0229(16) -0.0048(12) 0.0032(13) -0.0038(12)
O12 0.0267(16) 0.0308(15) 0.0202(15) -0.0051(12) 0.0027(12) 0.0064(12)
O13 0.047(2) 0.0413(18) 0.0301(18) -0.0130(14) -0.0001(15) 0.0072(15)
O14 0.0334(18) 0.073(2) 0.0153(16) 0.0036(17) 0.0018(14) 0.0090(16)
O15 0.0316(18) 0.0495(19) 0.0258(18) 0.0128(15) 0.0060(14) 0.0003(15)
O16 0.148(6) 0.077(4) 0.110(5) 0.012(4) 0.009(4) -0.020(4)
O17 0.100(4) 0.130(5) 0.151(6) -0.069(4) 0.097(4) -0.044(4)
O18 0.061(3) 0.057(3) 0.062(3) 0.000(2) 0.009(2) -0.015(2)
O19 0.063(3) 0.061(2) 0.045(2) -0.0063(19) 0.014(2) 0.007(2)
O20 0.216(7) 0.146(5) 0.052(3) -0.059(3) -0.057(4) 0.129(5)
N1 0.050(3) 0.037(2) 0.035(2) -0.0107(18) 0.001(2) 0.0120(18)
N2 0.053(3) 0.039(2) 0.028(2) -0.0073(17) 0.0009(19) 0.0129(19)
N3 0.047(3) 0.040(2) 0.038(2) 0.0154(18) -0.001(2) -0.0108(18)
N4 0.045(3) 0.050(2) 0.034(2) 0.019(2) -0.008(2) -0.018(2)
C1 0.036(3) 0.051(3) 0.032(3) 0.002(2) 0.017(2) -0.004(2)
C2 0.023(2) 0.033(2) 0.022(2) 0.0000(18) 0.0064(17) -0.0028(17)
C3 0.042(3) 0.061(3) 0.036(3) 0.002(2) 0.020(2) 0.004(2)
C4 0.026(2) 0.042(2) 0.022(2) -0.0014(19) 0.0059(18) 0.0046(18)
C5 0.039(3) 0.045(3) 0.043(3) -0.006(2) 0.007(2) 0.008(2)
C6 0.044(3) 0.053(3) 0.036(3) -0.005(2) 0.016(2) 0.008(2)
C7 0.053(3) 0.037(3) 0.055(4) 0.006(2) 0.015(3) 0.002(2)
C8 0.062(4) 0.052(3) 0.042(3) 0.013(2) 0.023(3) 0.011(3)
C9 0.047(3) 0.068(4) 0.057(4) 0.026(3) 0.017(3) 0.007(3)
C10 0.051(3) 0.063(3) 0.044(3) 0.007(3) 0.017(3) 0.001(3)
C11 0.062(4) 0.031(2) 0.046(3) 0.002(2) 0.005(3) -0.007(2)
C12 0.066(4) 0.039(3) 0.038(3) 0.005(2) -0.001(3) -0.012(2)

_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 O8 2.012(3) . ?
Ru1 O4 2.037(3) . ?
Ru1 O11 2.037(3) . ?
Ru1 O1 2.042(3) . ?
Ru1 O15 2.337(3) . ?
Ru1 Ru2 2.3669(6) . ?
Ru2 O5 2.035(3) . ?
Ru2 O9 2.036(3) . ?
Ru2 O2 2.041(3) . ?
Ru2 O12 2.046(3) . ?
Ru2 Cl1 2.6112(13) . ?
P1 O3 1.496(3) . ?
P1 O2 1.543(3) . ?
P1 O1 1.557(3) . ?
P1 C2 1.850(4) . ?
P2 O6 1.492(3) . ?
P2 O4 1.544(3) . ?
P2 O5 1.554(3) . ?
P2 C2 1.851(4) . ?
P3 O10 1.493(3) . ?
P3 O9 1.544(3) . ?
P3 O8 1.556(3) . ?
P3 C4 1.837(4) . ?
P4 O13 1.487(3) . ?
P4 O11 1.550(3) . ?
P4 O12 1.553(3) . ?
P4 C4 1.842(4) . ?
O7 C2 1.452(5) . ?
O7 H7 0.8200 . ?
O14 C4 1.447(5) . ?
O14 H14 0.8200 . ?
O15 H15A 0.85(2) . ?
O15 H15B 0.83(2) . ?
O16 H16A 0.86(2) . ?
O16 H16B 0.83(2) . ?
O17 H17A 0.86(2) . ?
O17 H17B 0.83(2) . ?
O18 H18A 0.85(2) . ?
O18 H18B 0.87(2) . ?
O19 H19A 0.85(2) . ?
O19 H19B 0.86(2) . ?
O20 H20A 0.82(2) . ?
O20 H20B 0.84(2) . ?
N1 C6 1.483(6) . ?
N1 C7 1.495(6) . ?
N1 H1D 0.9000 . ?
N1 H1E 0.9000 . ?
N2 C8 1.479(6) . ?
N2 C5 1.482(6) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C12 1.482(6) . ?
N3 C9 1.488(7) . ?
N3 H3D 0.9000 . ?
N3 H3E 0.9000 . ?
N4 C10 1.466(6) . ?
N4 C11 1.477(7) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
C1 C2 1.530(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C4 1.529(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 C6 1.507(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.501(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.513(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.507(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

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
O8 Ru1 O4 89.07(11) . . ?
O8 Ru1 O11 89.98(12) . . ?
O4 Ru1 O11 175.48(11) . . ?
O8 Ru1 O1 174.46(11) . . ?
O4 Ru1 O1 90.01(11) . . ?
O11 Ru1 O1 90.51(11) . . ?
O8 Ru1 O15 88.63(11) . . ?
O4 Ru1 O15 94.94(12) . . ?
O11 Ru1 O15 80.62(12) . . ?
O1 Ru1 O15 86.00(11) . . ?
O8 Ru1 Ru2 92.49(8) . . ?
O4 Ru1 Ru2 92.31(8) . . ?
O11 Ru1 Ru2 92.15(8) . . ?
O1 Ru1 Ru2 93.01(8) . . ?
O15 Ru1 Ru2 172.69(9) . . ?
O5 Ru2 O9 88.39(11) . . ?
O5 Ru2 O2 90.28(11) . . ?
O9 Ru2 O2 176.32(11) . . ?
O5 Ru2 O12 175.95(11) . . ?
O9 Ru2 O12 91.07(11) . . ?
O2 Ru2 O12 90.01(11) . . ?
O5 Ru2 Ru1 92.35(8) . . ?
O9 Ru2 Ru1 92.24(8) . . ?
O2 Ru2 Ru1 91.25(8) . . ?
O12 Ru2 Ru1 91.68(8) . . ?
O5 Ru2 Cl1 90.42(8) . . ?
O9 Ru2 Cl1 89.38(8) . . ?
O2 Ru2 Cl1 87.20(8) . . ?
O12 Ru2 Cl1 85.56(8) . . ?
Ru1 Ru2 Cl1 176.83(3) . . ?
O3 P1 O2 113.01(17) . . ?
O3 P1 O1 111.95(16) . . ?
O2 P1 O1 108.71(16) . . ?
O3 P1 C2 109.49(18) . . ?
O2 P1 C2 107.12(17) . . ?
O1 P1 C2 106.25(17) . . ?
O6 P2 O4 112.47(17) . . ?
O6 P2 O5 112.73(17) . . ?
O4 P2 O5 109.64(16) . . ?
O6 P2 C2 110.70(18) . . ?
O4 P2 C2 104.53(17) . . ?
O5 P2 C2 106.28(17) . . ?
O10 P3 O9 113.95(17) . . ?
O10 P3 O8 109.26(17) . . ?
O9 P3 O8 109.68(16) . . ?
O10 P3 C4 110.4(2) . . ?
O9 P3 C4 106.81(17) . . ?
O8 P3 C4 106.47(18) . . ?
O13 P4 O11 112.91(18) . . ?
O13 P4 O12 112.74(17) . . ?
O11 P4 O12 107.53(16) . . ?
O13 P4 C4 110.01(19) . . ?
O11 P4 C4 106.84(18) . . ?
O12 P4 C4 106.43(18) . . ?
P1 O1 Ru1 113.34(15) . . ?
P1 O2 Ru2 115.12(15) . . ?
P2 O4 Ru1 114.94(16) . . ?
P2 O5 Ru2 114.70(14) . . ?
C2 O7 H7 109.5 . . ?
P3 O8 Ru1 114.35(15) . . ?
P3 O9 Ru2 113.61(15) . . ?
P4 O11 Ru1 114.95(15) . . ?
P4 O12 Ru2 114.72(15) . . ?
C4 O14 H14 109.5 . . ?
Ru1 O15 H15A 121(5) . . ?
Ru1 O15 H15B 103(5) . . ?
H15A O15 H15B 103(6) . . ?
H16A O16 H16B 114(7) . . ?
H17A O17 H17B 100(6) . . ?
H18A O18 H18B 101(6) . . ?
H19A O19 H19B 108(6) . . ?
H20A O20 H20B 103(6) . . ?
C6 N1 C7 111.1(4) . . ?
C6 N1 H1D 109.4 . . ?
C7 N1 H1D 109.4 . . ?
C6 N1 H1E 109.4 . . ?
C7 N1 H1E 109.4 . . ?
H1D N1 H1E 108.0 . . ?
C8 N2 C5 111.3(4) . . ?
C8 N2 H2A 109.4 . . ?
C5 N2 H2A 109.4 . . ?
C8 N2 H2B 109.4 . . ?
C5 N2 H2B 109.4 . . ?
H2A N2 H2B 108.0 . . ?
C12 N3 C9 111.3(4) . . ?
C12 N3 H3D 109.4 . . ?
C9 N3 H3D 109.4 . . ?
C12 N3 H3E 109.4 . . ?
C9 N3 H3E 109.4 . . ?
H3D N3 H3E 108.0 . . ?
C10 N4 C11 110.9(4) . . ?
C10 N4 H4A 109.5 . . ?
C11 N4 H4A 109.5 . . ?
C10 N4 H4B 109.5 . . ?
C11 N4 H4B 109.5 . . ?
H4A N4 H4B 108.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O7 C2 C1 105.9(3) . . ?
O7 C2 P1 108.6(3) . . ?
C1 C2 P1 111.0(3) . . ?
O7 C2 P2 109.5(3) . . ?
C1 C2 P2 109.9(3) . . ?
P1 C2 P2 111.7(2) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O14 C4 C3 112.3(4) . . ?
O14 C4 P3 105.4(3) . . ?
C3 C4 P3 110.4(3) . . ?
O14 C4 P4 106.5(3) . . ?
C3 C4 P4 110.6(3) . . ?
P3 C4 P4 111.5(2) . . ?
N2 C5 C6 110.5(4) . . ?
N2 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
N2 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N1 C6 C5 110.6(4) . . ?
N1 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N1 C7 C8 110.3(4) . . ?
N1 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
N1 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N2 C8 C7 111.2(4) . . ?
N2 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N3 C9 C10 109.7(4) . . ?
N3 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N3 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N4 C10 C9 111.1(5) . . ?
N4 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N4 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N4 C11 C12 111.0(5) . . ?
N4 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N4 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N3 C12 C11 110.8(4) . . ?
N3 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Ru1 Ru2 O5 89.01(11) . . . . ?
O4 Ru1 Ru2 O5 -0.16(10) . . . . ?
O11 Ru1 Ru2 O5 179.09(10) . . . . ?
O1 Ru1 Ru2 O5 -90.29(11) . . . . ?
O15 Ru1 Ru2 O5 -172.4(6) . . . . ?
O8 Ru1 Ru2 O9 0.53(11) . . . . ?
O4 Ru1 Ru2 O9 -88.64(11) . . . . ?
O11 Ru1 Ru2 O9 90.61(11) . . . . ?
O1 Ru1 Ru2 O9 -178.77(10) . . . . ?
O15 Ru1 Ru2 O9 99.1(6) . . . . ?
O8 Ru1 Ru2 O2 179.34(10) . . . . ?
O4 Ru1 Ru2 O2 90.17(11) . . . . ?
O11 Ru1 Ru2 O2 -90.58(11) . . . . ?
O1 Ru1 Ru2 O2 0.04(11) . . . . ?
O15 Ru1 Ru2 O2 -82.0(6) . . . . ?
O8 Ru1 Ru2 O12 -90.61(11) . . . . ?
O4 Ru1 Ru2 O12 -179.78(10) . . . . ?
O11 Ru1 Ru2 O12 -0.53(10) . . . . ?
O1 Ru1 Ru2 O12 90.09(11) . . . . ?
O15 Ru1 Ru2 O12 8.0(6) . . . . ?
O8 Ru1 Ru2 Cl1 -120.0(5) . . . . ?
O4 Ru1 Ru2 Cl1 150.8(5) . . . . ?
O11 Ru1 Ru2 Cl1 -30.0(5) . . . . ?
O1 Ru1 Ru2 Cl1 60.6(5) . . . . ?
O15 Ru1 Ru2 Cl1 -21.4(8) . . . . ?
O3 P1 O1 Ru1 -170.85(17) . . . . ?
O2 P1 O1 Ru1 -45.3(2) . . . . ?
C2 P1 O1 Ru1 69.7(2) . . . . ?
O8 Ru1 O1 P1 -148.4(10) . . . . ?
O4 Ru1 O1 P1 -67.95(18) . . . . ?
O11 Ru1 O1 P1 116.54(18) . . . . ?
O15 Ru1 O1 P1 -162.90(19) . . . . ?
Ru2 Ru1 O1 P1 24.36(16) . . . . ?
O3 P1 O2 Ru2 171.16(15) . . . . ?
O1 P1 O2 Ru2 46.2(2) . . . . ?
C2 P1 O2 Ru2 -68.2(2) . . . . ?
O5 Ru2 O2 P1 67.31(17) . . . . ?
O9 Ru2 O2 P1 136.1(16) . . . . ?
O12 Ru2 O2 P1 -116.73(17) . . . . ?
Ru1 Ru2 O2 P1 -25.05(15) . . . . ?
Cl1 Ru2 O2 P1 157.72(15) . . . . ?
O6 P2 O4 Ru1 169.02(16) . . . . ?
O5 P2 O4 Ru1 42.7(2) . . . . ?
C2 P2 O4 Ru1 -70.8(2) . . . . ?
O8 Ru1 O4 P2 -115.45(18) . . . . ?
O11 Ru1 O4 P2 166.6(13) . . . . ?
O1 Ru1 O4 P2 70.02(18) . . . . ?
O15 Ru1 O4 P2 156.01(17) . . . . ?
Ru2 Ru1 O4 P2 -23.00(16) . . . . ?
O6 P2 O5 Ru2 -168.94(15) . . . . ?
O4 P2 O5 Ru2 -42.8(2) . . . . ?
C2 P2 O5 Ru2 69.6(2) . . . . ?
O9 Ru2 O5 P2 115.29(17) . . . . ?
O2 Ru2 O5 P2 -68.14(17) . . . . ?
O12 Ru2 O5 P2 -162.3(14) . . . . ?
Ru1 Ru2 O5 P2 23.12(15) . . . . ?
Cl1 Ru2 O5 P2 -155.34(15) . . . . ?
O10 P3 O8 Ru1 -170.22(16) . . . . ?
O9 P3 O8 Ru1 -44.7(2) . . . . ?
C4 P3 O8 Ru1 70.6(2) . . . . ?
O4 Ru1 O8 P3 115.63(17) . . . . ?
O11 Ru1 O8 P3 -68.79(18) . . . . ?
O1 Ru1 O8 P3 -163.8(10) . . . . ?
O15 Ru1 O8 P3 -149.40(18) . . . . ?
Ru2 Ru1 O8 P3 23.36(16) . . . . ?
O10 P3 O9 Ru2 167.70(17) . . . . ?
O8 P3 O9 Ru2 44.9(2) . . . . ?
C4 P3 O9 Ru2 -70.1(2) . . . . ?
O5 Ru2 O9 P3 -116.82(18) . . . . ?
O2 Ru2 O9 P3 174.3(16) . . . . ?
O12 Ru2 O9 P3 67.19(18) . . . . ?
Ru1 Ru2 O9 P3 -24.53(16) . . . . ?
Cl1 Ru2 O9 P3 152.74(16) . . . . ?
O13 P4 O11 Ru1 170.80(16) . . . . ?
O12 P4 O11 Ru1 45.8(2) . . . . ?
C4 P4 O11 Ru1 -68.1(2) . . . . ?
O8 Ru1 O11 P4 67.81(18) . . . . ?
O4 Ru1 O11 P4 145.7(13) . . . . ?
O1 Ru1 O11 P4 -117.72(17) . . . . ?
O15 Ru1 O11 P4 156.42(18) . . . . ?
Ru2 Ru1 O11 P4 -24.68(16) . . . . ?
O13 P4 O12 Ru2 -171.40(18) . . . . ?
O11 P4 O12 Ru2 -46.3(2) . . . . ?
C4 P4 O12 Ru2 67.9(2) . . . . ?
O5 Ru2 O12 P4 -148.9(14) . . . . ?
O9 Ru2 O12 P4 -66.55(18) . . . . ?
O2 Ru2 O12 P4 116.96(18) . . . . ?
Ru1 Ru2 O12 P4 25.72(16) . . . . ?
Cl1 Ru2 O12 P4 -155.85(17) . . . . ?
O3 P1 C2 O7 58.6(3) . . . . ?
O2 P1 C2 O7 -64.3(3) . . . . ?
O1 P1 C2 O7 179.6(2) . . . . ?
O3 P1 C2 C1 -57.5(3) . . . . ?
O2 P1 C2 C1 179.7(3) . . . . ?
O1 P1 C2 C1 63.6(3) . . . . ?
O3 P1 C2 P2 179.5(2) . . . . ?
O2 P1 C2 P2 56.6(2) . . . . ?
O1 P1 C2 P2 -59.4(2) . . . . ?
O6 P2 C2 O7 -59.5(3) . . . . ?
O4 P2 C2 O7 179.2(3) . . . . ?
O5 P2 C2 O7 63.3(3) . . . . ?
O6 P2 C2 C1 56.5(3) . . . . ?
O4 P2 C2 C1 -64.8(3) . . . . ?
O5 P2 C2 C1 179.3(3) . . . . ?
O6 P2 C2 P1 -179.8(2) . . . . ?
O4 P2 C2 P1 58.9(2) . . . . ?
O5 P2 C2 P1 -57.1(2) . . . . ?
O10 P3 C4 O14 -60.7(3) . . . . ?
O9 P3 C4 O14 174.9(3) . . . . ?
O8 P3 C4 O14 57.8(3) . . . . ?
O10 P3 C4 C3 60.7(3) . . . . ?
O9 P3 C4 C3 -63.6(3) . . . . ?
O8 P3 C4 C3 179.2(3) . . . . ?
O10 P3 C4 P4 -175.9(2) . . . . ?
O9 P3 C4 P4 59.8(3) . . . . ?
O8 P3 C4 P4 -57.4(2) . . . . ?
O13 P4 C4 O14 64.9(3) . . . . ?
O11 P4 C4 O14 -58.0(3) . . . . ?
O12 P4 C4 O14 -172.7(3) . . . . ?
O13 P4 C4 C3 -57.4(4) . . . . ?
O11 P4 C4 C3 179.7(3) . . . . ?
O12 P4 C4 C3 65.0(3) . . . . ?
O13 P4 C4 P3 179.3(2) . . . . ?
O11 P4 C4 P3 56.4(3) . . . . ?
O12 P4 C4 P3 -58.2(3) . . . . ?
C8 N2 C5 C6 -56.7(5) . . . . ?
C7 N1 C6 C5 -56.9(5) . . . . ?
N2 C5 C6 N1 56.7(5) . . . . ?
C6 N1 C7 C8 56.2(5) . . . . ?
C5 N2 C8 C7 56.6(5) . . . . ?
N1 C7 C8 N2 -55.8(5) . . . . ?
C12 N3 C9 C10 56.3(6) . . . . ?
C11 N4 C10 C9 57.7(5) . . . . ?
N3 C9 C10 N4 -57.2(6) . . . . ?
C10 N4 C11 C12 -56.6(5) . . . . ?
C9 N3 C12 C11 -56.0(6) . . . . ?
N4 C11 C12 N3 55.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.235
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.112