# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_update_record             
;
2013-09-12 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H24 N3 O6 P Ru'
_chemical_formula_sum            'C18 H24 N3 O6 P Ru'
_chemical_formula_weight         510.44

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'
Ru Ru -1.2594 0.8363 '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                   14.595(5)
_cell_length_b                   9.371(3)
_cell_length_c                   15.859(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.510(16)
_cell_angle_gamma                90.00
_cell_volume                     1973.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    414
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Genix micro-source sealed tube'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  marmux
_diffrn_measurement_method       'π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9044
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.1853
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         30.06
_reflns_number_total             5604
_reflns_number_gt                4915
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'marmux - Micro-beam system, marresearch, 2010'
_computing_cell_refinement       'automar, marresearch, 2010'
_computing_data_reduction        'automar, marresearch, 2010'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0000P)²+4.7431P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5604
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.2253
_refine_ls_wR_factor_gt          0.1986
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_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 0.05366(2) 0.69840(3) 0.21887(2) 0.02367(15) Uani 1 1 d . . .
P1 P 0.05096(8) 0.91205(11) 0.29061(8) 0.0259(2) Uani 1 1 d . . .
O1 O 0.1102(2) 0.6085(3) 0.3519(2) 0.0267(6) Uani 1 1 d . . .
O2 O 0.2083(2) 0.7280(4) 0.2643(2) 0.0297(6) Uani 1 1 d . . .
O3 O 0.2535(2) 0.5550(4) 0.4746(2) 0.0321(6) Uani 1 1 d . . .
O4 O 0.3573(3) 0.6775(5) 0.3792(3) 0.0402(8) Uani 1 1 d . . .
O5 O -0.2501(3) 0.4156(4) 0.3129(3) 0.0431(9) Uani 1 1 d . . .
O6 O -0.1599(3) 0.5562(4) 0.4316(3) 0.0471(10) Uani 1 1 d . . .
H6 H -0.1966 0.5206 0.4552 0.071 Uiso 1 1 calc R . .
N1 N -0.0030(3) 1.0688(4) 0.4101(3) 0.0300(7) Uani 1 1 d . . .
N2 N 0.1624(3) 1.1237(4) 0.4097(3) 0.0339(8) Uani 1 1 d . . .
N3 N 0.0061(4) 1.1984(4) 0.2781(3) 0.0341(9) Uani 1 1 d . . .
C1 C 0.2065(3) 0.6060(4) 0.3955(3) 0.0260(8) Uani 1 1 d . . .
C2 C 0.2644(3) 0.6743(5) 0.3429(3) 0.0289(8) Uani 1 1 d . . .
C3 C -0.0132(3) 0.9248(4) 0.3698(3) 0.0293(8) Uani 1 1 d . . .
H3A H -0.0855 0.9020 0.3351 0.035 Uiso 1 1 calc R . .
H3B H 0.0162 0.8540 0.4202 0.035 Uiso 1 1 calc R . .
C4 C 0.1740(3) 0.9880(5) 0.3674(3) 0.0296(8) Uani 1 1 d . . .
H4A H 0.2109 0.9186 0.4170 0.036 Uiso 1 1 calc R . .
H4B H 0.2144 1.0051 0.3313 0.036 Uiso 1 1 calc R . .
C5 C -0.0039(4) 1.0721(4) 0.2194(3) 0.0310(8) Uani 1 1 d . . .
H5A H 0.0306 1.0903 0.1783 0.037 Uiso 1 1 calc R . .
H5B H -0.0761 1.0548 0.1798 0.037 Uiso 1 1 calc R . .
C6 C 0.1036(4) 1.1051(5) 0.4644(3) 0.0344(9) Uani 1 1 d . . .
H6A H 0.1071 1.1945 0.4989 0.041 Uiso 1 1 calc R . .
H6B H 0.1351 1.0287 0.5105 0.041 Uiso 1 1 calc R . .
C7 C 0.1116(4) 1.2303(5) 0.3375(4) 0.0353(10) Uani 1 1 d . . .
H7A H 0.1148 1.3238 0.3677 0.042 Uiso 1 1 calc R . .
H7B H 0.1490 1.2393 0.2981 0.042 Uiso 1 1 calc R . .
C8 C -0.0474(4) 1.1772(5) 0.3375(4) 0.0344(10) Uani 1 1 d . . .
H8A H -0.1177 1.1496 0.2980 0.041 Uiso 1 1 calc R . .
H8B H -0.0494 1.2693 0.3673 0.041 Uiso 1 1 calc R . .
C9 C 0.0323(4) 0.7021(4) 0.0743(3) 0.0288(9) Uani 1 1 d . . .
C10 C 0.0458(3) 0.5562(5) 0.1030(3) 0.0282(8) Uani 1 1 d . . .
H10 H 0.0952 0.5006 0.0936 0.034 Uiso 1 1 calc R . .
C11 C -0.0120(3) 0.4937(4) 0.1444(3) 0.0284(8) Uani 1 1 d . . .
H11 H -0.0015 0.3966 0.1633 0.034 Uiso 1 1 calc R . .
C12 C -0.0878(3) 0.5763(4) 0.1587(3) 0.0274(8) Uani 1 1 d . . .
C13 C -0.1066(3) 0.7157(5) 0.1241(3) 0.0295(8) Uani 1 1 d . . .
H13 H -0.1594 0.7692 0.1292 0.035 Uiso 1 1 calc R . .
C14 C -0.0470(3) 0.7789(5) 0.0812(3) 0.0265(7) Uani 1 1 d . . .
H14 H -0.0614 0.8732 0.0573 0.032 Uiso 1 1 calc R . .
C15 C 0.0985(4) 0.7731(6) 0.0351(3) 0.0343(9) Uani 1 1 d . . .
H15A H 0.0673 0.7653 -0.0326 0.051 Uiso 1 1 calc R . .
H15B H 0.1645 0.7264 0.0595 0.051 Uiso 1 1 calc R . .
H15C H 0.1069 0.8741 0.0529 0.051 Uiso 1 1 calc R . .
C16 C -0.1483(4) 0.5080(5) 0.2070(3) 0.0336(9) Uani 1 1 d . . .
H16A H -0.2207 0.5108 0.1645 0.040 Uiso 1 1 calc R . .
H16B H -0.1284 0.4066 0.2198 0.040 Uiso 1 1 calc R . .
C17 C -0.1336(4) 0.5804(5) 0.2965(4) 0.0351(9) Uani 1 1 d . . .
H17A H -0.1577 0.6801 0.2830 0.042 Uiso 1 1 calc R . .
H17B H -0.0607 0.5833 0.3373 0.042 Uiso 1 1 calc R . .
C18 C -0.1877(3) 0.5080(5) 0.3476(3) 0.0313(9) Uani 1 1 d . . .


_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 2.083(3) . ?
Ru1 O1 2.097(3) . ?
Ru1 C9 2.182(5) . ?
Ru1 C14 2.199(4) . ?
Ru1 C13 2.200(4) . ?
Ru1 C12 2.202(4) . ?
Ru1 C10 2.234(4) . ?
Ru1 C11 2.248(4) . ?
Ru1 P1 2.3112(12) . ?
P1 C4 1.844(4) . ?
P1 C5 1.848(4) . ?
P1 C3 1.856(5) . ?
O1 C1 1.283(5) . ?
O2 C2 1.277(5) . ?
O3 C1 1.249(5) . ?
O4 C2 1.233(6) . ?
O5 C18 1.210(5) . ?
O6 C18 1.301(6) . ?
O6 H6 0.8400 . ?
N1 C8 1.470(6) . ?
N1 C6 1.472(6) . ?
N1 C3 1.473(5) . ?
N2 C6 1.461(6) . ?
N2 C7 1.467(7) . ?
N2 C4 1.481(6) . ?
N3 C7 1.464(7) . ?
N3 C8 1.466(7) . ?
N3 C5 1.475(6) . ?
C1 C2 1.551(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.406(6) . ?
C9 C10 1.428(6) . ?
C9 C15 1.504(7) . ?
C10 C11 1.397(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.443(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(6) . ?
C12 C16 1.528(6) . ?
C13 C14 1.436(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.506(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.507(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

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 77.75(12) . . ?
O2 Ru1 C9 91.33(16) . . ?
O1 Ru1 C9 152.69(14) . . ?
O2 Ru1 C14 118.67(15) . . ?
O1 Ru1 C14 163.52(15) . . ?
C9 Ru1 C14 37.44(16) . . ?
O2 Ru1 C13 156.77(16) . . ?
O1 Ru1 C13 125.43(15) . . ?
C9 Ru1 C13 68.50(18) . . ?
C14 Ru1 C13 38.11(17) . . ?
O2 Ru1 C12 154.90(15) . . ?
O1 Ru1 C12 97.69(14) . . ?
C9 Ru1 C12 81.59(17) . . ?
C14 Ru1 C12 68.15(16) . . ?
C13 Ru1 C12 37.07(15) . . ?
O2 Ru1 C10 92.42(15) . . ?
O1 Ru1 C10 116.91(15) . . ?
C9 Ru1 C10 37.71(15) . . ?
C14 Ru1 C10 66.59(16) . . ?
C13 Ru1 C10 78.76(17) . . ?
C12 Ru1 C10 67.35(16) . . ?
O2 Ru1 C11 117.39(15) . . ?
O1 Ru1 C11 95.14(14) . . ?
C9 Ru1 C11 67.54(15) . . ?
C14 Ru1 C11 78.91(15) . . ?
C13 Ru1 C11 66.62(16) . . ?
C12 Ru1 C11 37.82(16) . . ?
C10 Ru1 C11 36.30(16) . . ?
O2 Ru1 P1 87.23(10) . . ?
O1 Ru1 P1 86.13(9) . . ?
C9 Ru1 P1 118.64(11) . . ?
C14 Ru1 P1 92.91(12) . . ?
C13 Ru1 P1 92.41(12) . . ?
C12 Ru1 P1 117.32(12) . . ?
C10 Ru1 P1 156.35(12) . . ?
C11 Ru1 P1 155.10(12) . . ?
C4 P1 C5 98.4(2) . . ?
C4 P1 C3 98.9(2) . . ?
C5 P1 C3 98.6(2) . . ?
C4 P1 Ru1 116.65(15) . . ?
C5 P1 Ru1 119.57(16) . . ?
C3 P1 Ru1 120.36(14) . . ?
C1 O1 Ru1 115.8(3) . . ?
C2 O2 Ru1 116.7(3) . . ?
C18 O6 H6 109.5 . . ?
C8 N1 C6 108.3(4) . . ?
C8 N1 C3 111.1(4) . . ?
C6 N1 C3 111.0(4) . . ?
C6 N2 C7 108.3(4) . . ?
C6 N2 C4 111.9(4) . . ?
C7 N2 C4 110.3(4) . . ?
C7 N3 C8 108.1(4) . . ?
C7 N3 C5 111.9(4) . . ?
C8 N3 C5 110.9(4) . . ?
O3 C1 O1 124.8(4) . . ?
O3 C1 C2 120.2(4) . . ?
O1 C1 C2 115.0(3) . . ?
O4 C2 O2 125.5(4) . . ?
O4 C2 C1 119.9(4) . . ?
O2 C2 C1 114.5(4) . . ?
N1 C3 P1 111.3(3) . . ?
N1 C3 H3A 109.4 . . ?
P1 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
P1 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 P1 111.5(3) . . ?
N2 C4 H4A 109.3 . . ?
P1 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
P1 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 P1 111.2(3) . . ?
N3 C5 H5A 109.4 . . ?
P1 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
P1 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 N1 114.8(4) . . ?
N2 C6 H6A 108.6 . . ?
N1 C6 H6A 108.6 . . ?
N2 C6 H6B 108.6 . . ?
N1 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
N3 C7 N2 114.8(4) . . ?
N3 C7 H7A 108.6 . . ?
N2 C7 H7A 108.6 . . ?
N3 C7 H7B 108.6 . . ?
N2 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
N3 C8 N1 114.7(4) . . ?
N3 C8 H8A 108.6 . . ?
N1 C8 H8A 108.6 . . ?
N3 C8 H8B 108.6 . . ?
N1 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C14 C9 C10 118.3(4) . . ?
C14 C9 C15 119.8(4) . . ?
C10 C9 C15 121.9(4) . . ?
C14 C9 Ru1 71.9(3) . . ?
C10 C9 Ru1 73.1(3) . . ?
C15 C9 Ru1 127.2(3) . . ?
C11 C10 C9 121.4(4) . . ?
C11 C10 Ru1 72.4(2) . . ?
C9 C10 Ru1 69.2(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
Ru1 C10 H10 132.3 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 Ru1 71.3(2) . . ?
C12 C11 Ru1 69.4(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
Ru1 C11 H11 132.4 . . ?
C13 C12 C11 118.5(4) . . ?
C13 C12 C16 121.8(4) . . ?
C11 C12 C16 119.6(4) . . ?
C13 C12 Ru1 71.4(2) . . ?
C11 C12 Ru1 72.8(2) . . ?
C16 C12 Ru1 129.3(3) . . ?
C12 C13 C14 120.8(4) . . ?
C12 C13 Ru1 71.6(2) . . ?
C14 C13 Ru1 70.9(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
Ru1 C13 H13 130.6 . . ?
C9 C14 C13 120.4(4) . . ?
C9 C14 Ru1 70.6(3) . . ?
C13 C14 Ru1 71.0(2) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
Ru1 C14 H14 131.4 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C12 113.4(4) . . ?
C17 C16 H16A 108.9 . . ?
C12 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C12 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 C18 113.7(4) . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
O5 C18 O6 124.8(5) . . ?
O5 C18 C17 122.7(5) . . ?
O6 C18 C17 112.5(4) . . ?

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
O2 Ru1 P1 C4 -10.86(19) . . . . ?
O1 Ru1 P1 C4 67.03(19) . . . . ?
C9 Ru1 P1 C4 -100.9(2) . . . . ?
C14 Ru1 P1 C4 -129.5(2) . . . . ?
C13 Ru1 P1 C4 -167.6(2) . . . . ?
C12 Ru1 P1 C4 163.7(2) . . . . ?
C10 Ru1 P1 C4 -100.6(3) . . . . ?
C11 Ru1 P1 C4 160.9(3) . . . . ?
O2 Ru1 P1 C5 107.4(2) . . . . ?
O1 Ru1 P1 C5 -174.69(19) . . . . ?
C9 Ru1 P1 C5 17.4(2) . . . . ?
C14 Ru1 P1 C5 -11.2(2) . . . . ?
C13 Ru1 P1 C5 -49.3(2) . . . . ?
C12 Ru1 P1 C5 -78.0(2) . . . . ?
C10 Ru1 P1 C5 17.7(3) . . . . ?
C11 Ru1 P1 C5 -80.8(3) . . . . ?
O2 Ru1 P1 C3 -130.54(19) . . . . ?
O1 Ru1 P1 C3 -52.64(19) . . . . ?
C9 Ru1 P1 C3 139.5(2) . . . . ?
C14 Ru1 P1 C3 110.9(2) . . . . ?
C13 Ru1 P1 C3 72.7(2) . . . . ?
C12 Ru1 P1 C3 44.0(2) . . . . ?
C10 Ru1 P1 C3 139.7(3) . . . . ?
C11 Ru1 P1 C3 41.2(3) . . . . ?
O2 Ru1 O1 C1 -3.2(3) . . . . ?
C9 Ru1 O1 C1 65.2(4) . . . . ?
C14 Ru1 O1 C1 -178.4(5) . . . . ?
C13 Ru1 O1 C1 178.6(3) . . . . ?
C12 Ru1 O1 C1 151.7(3) . . . . ?
C10 Ru1 O1 C1 83.3(3) . . . . ?
C11 Ru1 O1 C1 113.8(3) . . . . ?
P1 Ru1 O1 C1 -91.2(3) . . . . ?
O1 Ru1 O2 C2 4.5(3) . . . . ?
C9 Ru1 O2 C2 -150.3(3) . . . . ?
C14 Ru1 O2 C2 -177.1(3) . . . . ?
C13 Ru1 O2 C2 -179.2(4) . . . . ?
C12 Ru1 O2 C2 -77.4(5) . . . . ?
C10 Ru1 O2 C2 -112.6(3) . . . . ?
C11 Ru1 O2 C2 -85.0(4) . . . . ?
P1 Ru1 O2 C2 91.1(3) . . . . ?
Ru1 O1 C1 O3 -179.0(3) . . . . ?
Ru1 O1 C1 C2 1.7(4) . . . . ?
Ru1 O2 C2 O4 177.6(4) . . . . ?
Ru1 O2 C2 C1 -4.9(5) . . . . ?
O3 C1 C2 O4 0.4(7) . . . . ?
O1 C1 C2 O4 179.7(4) . . . . ?
O3 C1 C2 O2 -177.3(4) . . . . ?
O1 C1 C2 O2 2.1(6) . . . . ?
C8 N1 C3 P1 60.0(4) . . . . ?
C6 N1 C3 P1 -60.6(4) . . . . ?
C4 P1 C3 N1 50.0(3) . . . . ?
C5 P1 C3 N1 -50.1(3) . . . . ?
Ru1 P1 C3 N1 178.1(2) . . . . ?
C6 N2 C4 P1 59.2(5) . . . . ?
C7 N2 C4 P1 -61.3(4) . . . . ?
C5 P1 C4 N2 51.2(4) . . . . ?
C3 P1 C4 N2 -48.9(4) . . . . ?
Ru1 P1 C4 N2 -179.5(3) . . . . ?
C7 N3 C5 P1 59.7(5) . . . . ?
C8 N3 C5 P1 -61.2(5) . . . . ?
C4 P1 C5 N3 -49.9(4) . . . . ?
C3 P1 C5 N3 50.5(4) . . . . ?
Ru1 P1 C5 N3 -177.2(3) . . . . ?
C7 N2 C6 N1 54.6(5) . . . . ?
C4 N2 C6 N1 -67.1(5) . . . . ?
C8 N1 C6 N2 -54.4(5) . . . . ?
C3 N1 C6 N2 67.9(5) . . . . ?
C8 N3 C7 N2 55.2(5) . . . . ?
C5 N3 C7 N2 -67.3(6) . . . . ?
C6 N2 C7 N3 -55.2(5) . . . . ?
C4 N2 C7 N3 67.5(5) . . . . ?
C7 N3 C8 N1 -54.8(5) . . . . ?
C5 N3 C8 N1 68.3(5) . . . . ?
C6 N1 C8 N3 54.4(5) . . . . ?
C3 N1 C8 N3 -67.7(5) . . . . ?
O2 Ru1 C9 C14 -139.4(3) . . . . ?
O1 Ru1 C9 C14 155.3(3) . . . . ?
C13 Ru1 C9 C14 28.8(3) . . . . ?
C12 Ru1 C9 C14 64.8(3) . . . . ?
C10 Ru1 C9 C14 128.4(4) . . . . ?
C11 Ru1 C9 C14 101.4(3) . . . . ?
P1 Ru1 C9 C14 -51.8(3) . . . . ?
O2 Ru1 C9 C10 92.2(3) . . . . ?
O1 Ru1 C9 C10 26.9(5) . . . . ?
C14 Ru1 C9 C10 -128.4(4) . . . . ?
C13 Ru1 C9 C10 -99.6(3) . . . . ?
C12 Ru1 C9 C10 -63.6(3) . . . . ?
C11 Ru1 C9 C10 -27.0(2) . . . . ?
P1 Ru1 C9 C10 179.8(2) . . . . ?
O2 Ru1 C9 C15 -25.3(4) . . . . ?
O1 Ru1 C9 C15 -90.6(5) . . . . ?
C14 Ru1 C9 C15 114.1(5) . . . . ?
C13 Ru1 C9 C15 142.8(4) . . . . ?
C12 Ru1 C9 C15 178.9(4) . . . . ?
C10 Ru1 C9 C15 -117.5(5) . . . . ?
C11 Ru1 C9 C15 -144.5(4) . . . . ?
P1 Ru1 C9 C15 62.3(4) . . . . ?
C14 C9 C10 C11 -5.6(6) . . . . ?
C15 C9 C10 C11 176.1(4) . . . . ?
Ru1 C9 C10 C11 52.3(4) . . . . ?
C14 C9 C10 Ru1 -57.9(4) . . . . ?
C15 C9 C10 Ru1 123.8(4) . . . . ?
O2 Ru1 C10 C11 136.1(3) . . . . ?
O1 Ru1 C10 C11 58.6(3) . . . . ?
C9 Ru1 C10 C11 -134.9(4) . . . . ?
C14 Ru1 C10 C11 -103.6(3) . . . . ?
C13 Ru1 C10 C11 -65.6(3) . . . . ?
C12 Ru1 C10 C11 -28.6(2) . . . . ?
P1 Ru1 C10 C11 -135.3(3) . . . . ?
O2 Ru1 C10 C9 -89.0(3) . . . . ?
O1 Ru1 C10 C9 -166.5(2) . . . . ?
C14 Ru1 C10 C9 31.3(3) . . . . ?
C13 Ru1 C10 C9 69.3(3) . . . . ?
C12 Ru1 C10 C9 106.3(3) . . . . ?
C11 Ru1 C10 C9 134.9(4) . . . . ?
P1 Ru1 C10 C9 -0.4(5) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
Ru1 C10 C11 C12 51.2(3) . . . . ?
C9 C10 C11 Ru1 -50.9(4) . . . . ?
O2 Ru1 C11 C10 -51.3(3) . . . . ?
O1 Ru1 C11 C10 -130.2(3) . . . . ?
C9 Ru1 C11 C10 28.0(3) . . . . ?
C14 Ru1 C11 C10 65.4(3) . . . . ?
C13 Ru1 C11 C10 103.3(3) . . . . ?
C12 Ru1 C11 C10 133.9(4) . . . . ?
P1 Ru1 C11 C10 137.9(3) . . . . ?
O2 Ru1 C11 C12 174.8(2) . . . . ?
O1 Ru1 C11 C12 95.9(2) . . . . ?
C9 Ru1 C11 C12 -105.9(3) . . . . ?
C14 Ru1 C11 C12 -68.5(3) . . . . ?
C13 Ru1 C11 C12 -30.6(3) . . . . ?
C10 Ru1 C11 C12 -133.9(4) . . . . ?
P1 Ru1 C11 C12 4.0(4) . . . . ?
C10 C11 C12 C13 4.6(6) . . . . ?
Ru1 C11 C12 C13 56.7(3) . . . . ?
C10 C11 C12 C16 -178.0(4) . . . . ?
Ru1 C11 C12 C16 -125.9(4) . . . . ?
C10 C11 C12 Ru1 -52.1(4) . . . . ?
O2 Ru1 C12 C13 -140.2(4) . . . . ?
O1 Ru1 C12 C13 142.3(3) . . . . ?
C9 Ru1 C12 C13 -65.2(3) . . . . ?
C14 Ru1 C12 C13 -28.9(3) . . . . ?
C10 Ru1 C12 C13 -101.6(3) . . . . ?
C11 Ru1 C12 C13 -129.2(4) . . . . ?
P1 Ru1 C12 C13 52.7(3) . . . . ?
O2 Ru1 C12 C11 -11.0(5) . . . . ?
O1 Ru1 C12 C11 -88.5(2) . . . . ?
C9 Ru1 C12 C11 63.9(3) . . . . ?
C14 Ru1 C12 C11 100.3(3) . . . . ?
C13 Ru1 C12 C11 129.2(4) . . . . ?
C10 Ru1 C12 C11 27.5(2) . . . . ?
P1 Ru1 C12 C11 -178.1(2) . . . . ?
O2 Ru1 C12 C16 103.5(5) . . . . ?
O1 Ru1 C12 C16 26.0(4) . . . . ?
C9 Ru1 C12 C16 178.5(4) . . . . ?
C14 Ru1 C12 C16 -145.2(4) . . . . ?
C13 Ru1 C12 C16 -116.3(5) . . . . ?
C10 Ru1 C12 C16 142.0(4) . . . . ?
C11 Ru1 C12 C16 114.5(5) . . . . ?
P1 Ru1 C12 C16 -63.6(4) . . . . ?
C11 C12 C13 C14 -4.3(6) . . . . ?
C16 C12 C13 C14 178.4(4) . . . . ?
Ru1 C12 C13 C14 53.1(4) . . . . ?
C11 C12 C13 Ru1 -57.4(3) . . . . ?
C16 C12 C13 Ru1 125.3(4) . . . . ?
O2 Ru1 C13 C12 136.5(4) . . . . ?
O1 Ru1 C13 C12 -48.0(3) . . . . ?
C9 Ru1 C13 C12 105.1(3) . . . . ?
C14 Ru1 C13 C12 133.4(4) . . . . ?
C10 Ru1 C13 C12 67.2(3) . . . . ?
C11 Ru1 C13 C12 31.2(3) . . . . ?
P1 Ru1 C13 C12 -135.0(3) . . . . ?
O2 Ru1 C13 C14 3.1(5) . . . . ?
O1 Ru1 C13 C14 178.6(2) . . . . ?
C9 Ru1 C13 C14 -28.3(2) . . . . ?
C12 Ru1 C13 C14 -133.4(4) . . . . ?
C10 Ru1 C13 C14 -66.2(3) . . . . ?
C11 Ru1 C13 C14 -102.2(3) . . . . ?
P1 Ru1 C13 C14 91.6(2) . . . . ?
C10 C9 C14 C13 5.8(6) . . . . ?
C15 C9 C14 C13 -175.8(4) . . . . ?
Ru1 C9 C14 C13 -52.7(4) . . . . ?
C10 C9 C14 Ru1 58.5(4) . . . . ?
C15 C9 C14 Ru1 -123.1(4) . . . . ?
C12 C13 C14 C9 -0.9(6) . . . . ?
Ru1 C13 C14 C9 52.5(4) . . . . ?
C12 C13 C14 Ru1 -53.4(4) . . . . ?
O2 Ru1 C14 C9 47.9(3) . . . . ?
O1 Ru1 C14 C9 -137.5(4) . . . . ?
C13 Ru1 C14 C9 -133.5(4) . . . . ?
C12 Ru1 C14 C9 -105.3(3) . . . . ?
C10 Ru1 C14 C9 -31.5(2) . . . . ?
C11 Ru1 C14 C9 -67.4(3) . . . . ?
P1 Ru1 C14 C9 136.3(2) . . . . ?
O2 Ru1 C14 C13 -178.6(2) . . . . ?
O1 Ru1 C14 C13 -4.0(6) . . . . ?
C9 Ru1 C14 C13 133.5(4) . . . . ?
C12 Ru1 C14 C13 28.2(3) . . . . ?
C10 Ru1 C14 C13 102.0(3) . . . . ?
C11 Ru1 C14 C13 66.1(3) . . . . ?
P1 Ru1 C14 C13 -90.2(2) . . . . ?
C13 C12 C16 C17 -64.7(6) . . . . ?
C11 C12 C16 C17 118.0(5) . . . . ?
Ru1 C12 C16 C17 26.5(6) . . . . ?
C12 C16 C17 C18 -176.3(4) . . . . ?
C16 C17 C18 O5 -11.7(7) . . . . ?
C16 C17 C18 O6 168.5(4) . . . . ?

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
O6 H6 O3 0.84 1.79 2.618(5) 169 3_566

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.380
_refine_diff_density_min         -2.303
_refine_diff_density_rms         0.187

_database_code_depnum_ccdc_archive 'CCDC 978401'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2a

_audit_update_record             
;
2013-09-30 # Formatted by publCIF

;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H31 N4 O5 P Ru'
_chemical_formula_sum            'C21 H31 N4 O5 P Ru'
_chemical_formula_weight         551.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.58624(12)
_cell_length_b                   15.39855(14)
_cell_length_c                   13.23391(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.3744(10)
_cell_angle_gamma                90.00
_cell_volume                     2335.90(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11289
_cell_measurement_theta_min      3.3550
_cell_measurement_theta_max      73.2290

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    6.422
_exptl_absorpt_correction_T_min  0.46622
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16480
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.43
_diffrn_reflns_theta_max         73.30
_reflns_number_total             4620
_reflns_number_gt                4468
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0417P)²+0.8614P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4620
_refine_ls_number_parameters     320
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0690
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.070
_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 0.123480(12) 0.198528(9) 0.237524(11) 0.03554(7) Uani 1 1 d . . .
P1 P -0.06754(4) 0.21101(3) 0.15789(4) 0.04032(12) Uani 1 1 d . . .
O1 O 0.08188(15) 0.28350(10) 0.34895(12) 0.0466(3) Uani 1 1 d . . .
O2 O 0.14601(14) 0.31885(10) 0.17057(12) 0.0450(3) Uani 1 1 d . . .
O3 O 0.06706(17) 0.42302(10) 0.38554(13) 0.0597(4) Uani 1 1 d . . .
O4 O 0.12616(19) 0.45990(11) 0.19299(15) 0.0663(5) Uani 1 1 d . . .
O5 O 0.44200(18) 0.20009(14) -0.08843(18) 0.0715(6) Uani 1 1 d . . .
N1 N -0.2790(2) 0.29569(18) 0.1298(3) 0.0857(9) Uani 1 1 d . . .
N2 N -0.2135(2) 0.2348(2) -0.0236(2) 0.0810(7) Uani 1 1 d . . .
N3 N -0.2858(2) 0.13875(16) 0.1006(2) 0.0724(7) Uani 1 1 d . . .
N4 N 0.4013(3) 0.0676(2) -0.1551(2) 0.0956(9) Uani 1 1 d DU . .
H4A H 0.3818 0.0159 -0.1396 0.115 Uiso 0.535(9) 1 calc PR A 1
H4B H 0.3706 0.0169 -0.1531 0.115 Uiso 0.465(9) 1 calc PR A 2
C1 C 0.08756(18) 0.36488(13) 0.32794(16) 0.0428(4) Uani 1 1 d U . .
C2 C 0.12295(18) 0.38533(14) 0.22201(17) 0.0431(4) Uani 1 1 d U . .
C3 C -0.1622(3) 0.2982(2) 0.1937(3) 0.0789(10) Uani 1 1 d . . .
H3A H -0.1714 0.2920 0.2651 0.095 Uiso 1 1 calc R . .
H3B H -0.1259 0.3540 0.1854 0.095 Uiso 1 1 calc R . .
C4 C -0.0873(2) 0.2288(3) 0.0203(2) 0.0752(8) Uani 1 1 d . . .
H4C H -0.0481 0.2821 0.0058 0.090 Uiso 1 1 calc R . .
H4D H -0.0517 0.1813 -0.0122 0.090 Uiso 1 1 calc R . .
C5 C -0.1697(2) 0.12072(19) 0.1616(3) 0.0724(8) Uani 1 1 d . . .
H5A H -0.1370 0.0689 0.1353 0.087 Uiso 1 1 calc R . .
H5B H -0.1798 0.1096 0.2319 0.087 Uiso 1 1 calc R . .
C6 C -0.2677(3) 0.3061(2) 0.0230(4) 0.0943(13) Uani 1 1 d . . .
H6A H -0.2227 0.3583 0.0159 0.113 Uiso 1 1 calc R . .
H6B H -0.3449 0.3152 -0.0149 0.113 Uiso 1 1 calc R . .
C7 C -0.2718(3) 0.1548(2) -0.0046(3) 0.0786(9) Uani 1 1 d . . .
H7A H -0.2283 0.1069 -0.0281 0.094 Uiso 1 1 calc R . .
H7B H -0.3485 0.1549 -0.0454 0.094 Uiso 1 1 calc R . .
C8 C -0.3367(3) 0.2138(3) 0.1416(3) 0.0848(10) Uani 1 1 d . . .
H8A H -0.3379 0.2041 0.2139 0.102 Uiso 1 1 calc R . .
H8B H -0.4170 0.2186 0.1090 0.102 Uiso 1 1 calc R . .
C9 C 0.1670(2) 0.08804(14) 0.34164(17) 0.0489(5) Uani 1 1 d U . .
C10 C 0.2703(2) 0.13937(15) 0.34321(17) 0.0491(5) Uani 1 1 d U . .
H10 H 0.3105 0.1578 0.4055 0.059 Uiso 1 1 calc R . .
C11 C 0.31164(18) 0.16201(15) 0.25372(17) 0.0467(5) Uani 1 1 d U . .
H11 H 0.3796 0.1946 0.2568 0.056 Uiso 1 1 calc R . .
C12 C 0.25066(18) 0.13571(13) 0.15630(16) 0.0425(4) Uani 1 1 d U . .
C13 C 0.15386(19) 0.08045(13) 0.15411(17) 0.0432(4) Uani 1 1 d U . .
H13 H 0.1169 0.0590 0.0920 0.052 Uiso 1 1 calc R . .
C14 C 0.11177(19) 0.05697(14) 0.24659(17) 0.0463(5) Uani 1 1 d U . .
H14 H 0.0472 0.0207 0.2440 0.056 Uiso 1 1 calc R . .
C15 C 0.1191(3) 0.06886(19) 0.4382(2) 0.0698(7) Uani 1 1 d U . .
H15A H 0.0395 0.0502 0.4221 0.105 Uiso 1 1 calc R . .
H15B H 0.1226 0.1203 0.4795 0.105 Uiso 1 1 calc R . .
H15C H 0.1645 0.0238 0.4751 0.105 Uiso 1 1 calc R . .
C16 C 0.2902(2) 0.16675(16) 0.05924(18) 0.0497(5) Uani 1 1 d U A .
H16A H 0.3396 0.2174 0.0736 0.060 Uiso 1 1 calc R . .
H16B H 0.2228 0.1836 0.0109 0.060 Uiso 1 1 calc R . .
C17 C 0.3572(2) 0.09613(17) 0.0125(2) 0.0571(6) Uani 1 1 d U . .
H17A H 0.4220 0.0772 0.0625 0.069 Uiso 1 1 calc R A .
H17B H 0.3064 0.0466 -0.0046 0.069 Uiso 1 1 calc R . .
C18 C 0.4032(2) 0.1267(2) -0.08199(19) 0.0583(6) Uani 1 1 d U A .
C19A C 0.4284(11) 0.0795(8) -0.2594(7) 0.105(3) Uani 0.535(9) 1 d PDU A 1
H19A H 0.5038 0.1076 -0.2563 0.126 Uiso 0.535(9) 1 calc PR A 1
H19B H 0.3704 0.1172 -0.2971 0.126 Uiso 0.535(9) 1 calc PR A 1
C20A C 0.4306(13) -0.0054(10) -0.3148(8) 0.123(4) Uani 0.535(9) 1 d PDU A 1
H20A H 0.3530 -0.0305 -0.3276 0.147 Uiso 0.535(9) 1 calc PR A 1
H20B H 0.4823 -0.0462 -0.2749 0.147 Uiso 0.535(9) 1 calc PR A 1
C21A C 0.4749(9) 0.0156(7) -0.4155(6) 0.129(4) Uani 0.535(9) 1 d PDU A 1
H21A H 0.4539 0.0741 -0.4353 0.193 Uiso 0.535(9) 1 calc PR A 1
H21B H 0.4403 -0.0237 -0.4675 0.193 Uiso 0.535(9) 1 calc PR A 1
H21C H 0.5582 0.0096 -0.4067 0.193 Uiso 0.535(9) 1 calc PR A 1
C19B C 0.4597(16) 0.1006(9) -0.2419(10) 0.123(4) Uani 0.465(9) 1 d PDU A 2
H19C H 0.4037 0.1333 -0.2887 0.148 Uiso 0.465(9) 1 calc PR A 2
H19D H 0.5225 0.1397 -0.2152 0.148 Uiso 0.465(9) 1 calc PR A 2
C20B C 0.5062(8) 0.0310(6) -0.2967(7) 0.097(3) Uani 0.465(9) 1 d PDU A 2
H20C H 0.5630 -0.0012 -0.2502 0.116 Uiso 0.465(9) 1 calc PR A 2
H20D H 0.5460 0.0553 -0.3498 0.116 Uiso 0.465(9) 1 calc PR A 2
C21B C 0.4122(19) -0.0302(13) -0.3444(15) 0.158(6) Uani 0.465(9) 1 d PDU A 2
H21D H 0.3849 -0.0643 -0.2919 0.237 Uiso 0.465(9) 1 calc PR A 2
H21E H 0.4432 -0.0679 -0.3916 0.237 Uiso 0.465(9) 1 calc PR A 2
H21F H 0.3485 0.0027 -0.3800 0.237 Uiso 0.465(9) 1 calc PR A 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 O1 2.0799(15) . ?
Ru1 O2 2.0864(15) . ?
Ru1 C12 2.173(2) . ?
Ru1 C13 2.1822(19) . ?
Ru1 C14 2.188(2) . ?
Ru1 C9 2.201(2) . ?
Ru1 C11 2.231(2) . ?
Ru1 C10 2.233(2) . ?
Ru1 P1 2.3165(5) . ?
P1 C4 1.822(3) . ?
P1 C5 1.831(3) . ?
P1 C3 1.839(3) . ?
O1 C1 1.287(3) . ?
O2 C2 1.279(3) . ?
O3 C1 1.221(3) . ?
O4 C2 1.213(3) . ?
O5 C18 1.224(3) . ?
N1 C6 1.446(6) . ?
N1 C8 1.446(5) . ?
N1 C3 1.488(4) . ?
N2 C7 1.445(5) . ?
N2 C6 1.447(5) . ?
N2 C4 1.496(4) . ?
N3 C8 1.439(4) . ?
N3 C7 1.446(5) . ?
N3 C5 1.490(4) . ?
N4 C18 1.326(4) . ?
N4 C19A 1.472(9) . ?
N4 C19B 1.505(12) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
C1 C2 1.549(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.409(3) . ?
C9 C10 1.433(3) . ?
C9 C15 1.495(3) . ?
C10 C11 1.385(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.435(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.405(3) . ?
C12 C16 1.503(3) . ?
C13 C14 1.428(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.519(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.504(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19A C20A 1.501(12) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C20A C21A 1.531(11) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C19B C20B 1.442(12) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20B C21B 1.507(12) . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?

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
O1 Ru1 O2 78.39(6) . . ?
O1 Ru1 C12 150.98(7) . . ?
O2 Ru1 C12 92.83(7) . . ?
O1 Ru1 C13 162.55(7) . . ?
O2 Ru1 C13 119.06(8) . . ?
C12 Ru1 C13 37.63(8) . . ?
O1 Ru1 C14 124.41(7) . . ?
O2 Ru1 C14 156.98(7) . . ?
C12 Ru1 C14 68.64(8) . . ?
C13 Ru1 C14 38.15(8) . . ?
O1 Ru1 C9 95.62(7) . . ?
O2 Ru1 C9 157.05(8) . . ?
C12 Ru1 C9 81.71(8) . . ?
C13 Ru1 C9 68.50(8) . . ?
C14 Ru1 C9 37.45(8) . . ?
O1 Ru1 C11 114.49(7) . . ?
O2 Ru1 C11 94.80(8) . . ?
C12 Ru1 C11 38.00(8) . . ?
C13 Ru1 C11 67.12(8) . . ?
C14 Ru1 C11 79.12(8) . . ?
C9 Ru1 C11 67.28(9) . . ?
O1 Ru1 C10 92.67(7) . . ?
O2 Ru1 C10 119.81(8) . . ?
C12 Ru1 C10 67.58(8) . . ?
C13 Ru1 C10 79.20(8) . . ?
C14 Ru1 C10 66.86(8) . . ?
C9 Ru1 C10 37.69(9) . . ?
C11 Ru1 C10 36.15(9) . . ?
O1 Ru1 P1 88.03(5) . . ?
O2 Ru1 P1 84.46(5) . . ?
C12 Ru1 P1 118.92(6) . . ?
C13 Ru1 P1 93.03(6) . . ?
C14 Ru1 P1 92.57(6) . . ?
C9 Ru1 P1 117.73(7) . . ?
C11 Ru1 P1 156.92(6) . . ?
C10 Ru1 P1 155.37(7) . . ?
C4 P1 C5 98.79(16) . . ?
C4 P1 C3 98.92(18) . . ?
C5 P1 C3 97.77(16) . . ?
C4 P1 Ru1 116.09(9) . . ?
C5 P1 Ru1 120.23(9) . . ?
C3 P1 Ru1 120.63(10) . . ?
C1 O1 Ru1 115.77(13) . . ?
C2 O2 Ru1 115.85(13) . . ?
C6 N1 C8 108.1(3) . . ?
C6 N1 C3 110.4(3) . . ?
C8 N1 C3 110.9(3) . . ?
C7 N2 C6 109.3(3) . . ?
C7 N2 C4 109.6(3) . . ?
C6 N2 C4 110.0(3) . . ?
C8 N3 C7 109.6(3) . . ?
C8 N3 C5 109.4(3) . . ?
C7 N3 C5 109.6(2) . . ?
C18 N4 C19A 128.0(5) . . ?
C18 N4 C19B 111.3(5) . . ?
C18 N4 H4A 116.0 . . ?
C19A N4 H4A 116.0 . . ?
C19B N4 H4A 131.1 . . ?
C18 N4 H4B 124.3 . . ?
C19A N4 H4B 106.7 . . ?
C19B N4 H4B 124.3 . . ?
O3 C1 O1 123.9(2) . . ?
O3 C1 C2 121.1(2) . . ?
O1 C1 C2 114.96(17) . . ?
O4 C2 O2 124.8(2) . . ?
O4 C2 C1 120.2(2) . . ?
O2 C2 C1 114.98(18) . . ?
N1 C3 P1 111.2(2) . . ?
N1 C3 H3A 109.4 . . ?
P1 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
P1 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 P1 111.8(2) . . ?
N2 C4 H4C 109.3 . . ?
P1 C4 H4C 109.3 . . ?
N2 C4 H4D 109.3 . . ?
P1 C4 H4D 109.3 . . ?
H4C C4 H4D 107.9 . . ?
N3 C5 P1 112.33(19) . . ?
N3 C5 H5A 109.1 . . ?
P1 C5 H5A 109.1 . . ?
N3 C5 H5B 109.1 . . ?
P1 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
N1 C6 N2 116.0(3) . . ?
N1 C6 H6A 108.3 . . ?
N2 C6 H6A 108.3 . . ?
N1 C6 H6B 108.3 . . ?
N2 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
N2 C7 N3 115.7(3) . . ?
N2 C7 H7A 108.4 . . ?
N3 C7 H7A 108.4 . . ?
N2 C7 H7B 108.4 . . ?
N3 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
N3 C8 N1 116.0(3) . . ?
N3 C8 H8A 108.3 . . ?
N1 C8 H8A 108.3 . . ?
N3 C8 H8B 108.3 . . ?
N1 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C14 C9 C10 118.0(2) . . ?
C14 C9 C15 121.3(2) . . ?
C10 C9 C15 120.7(2) . . ?
C14 C9 Ru1 70.79(12) . . ?
C10 C9 Ru1 72.38(12) . . ?
C15 C9 Ru1 127.48(17) . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 Ru1 71.85(12) . . ?
C9 C10 Ru1 69.93(12) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
Ru1 C10 H10 131.9 . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 Ru1 72.01(12) . . ?
C12 C11 Ru1 68.81(11) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
Ru1 C11 H11 132.7 . . ?
C13 C12 C11 118.5(2) . . ?
C13 C12 C16 121.10(19) . . ?
C11 C12 C16 120.4(2) . . ?
C13 C12 Ru1 71.52(12) . . ?
C11 C12 Ru1 73.18(12) . . ?
C16 C12 Ru1 126.44(14) . . ?
C12 C13 C14 120.45(19) . . ?
C12 C13 Ru1 70.85(11) . . ?
C14 C13 Ru1 71.16(12) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
Ru1 C13 H13 131.0 . . ?
C9 C14 C13 120.8(2) . . ?
C9 C14 Ru1 71.76(12) . . ?
C13 C14 Ru1 70.69(12) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
Ru1 C14 H14 130.6 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 110.96(19) . . ?
C12 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C12 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 112.2(2) . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
O5 C18 N4 123.4(3) . . ?
O5 C18 C17 121.7(3) . . ?
N4 C18 C17 114.9(3) . . ?
N4 C19A C20A 111.7(9) . . ?
N4 C19A H19A 109.3 . . ?
C20A C19A H19A 109.3 . . ?
N4 C19A H19B 109.3 . . ?
C20A C19A H19B 109.3 . . ?
H19A C19A H19B 107.9 . . ?
C19A C20A C21A 105.8(10) . . ?
C19A C20A H20A 110.6 . . ?
C21A C20A H20A 110.6 . . ?
C19A C20A H20B 110.6 . . ?
C21A C20A H20B 110.6 . . ?
H20A C20A H20B 108.7 . . ?
C20B C19B N4 112.0(10) . . ?
C20B C19B H19C 109.2 . . ?
N4 C19B H19C 109.2 . . ?
C20B C19B H19D 109.2 . . ?
N4 C19B H19D 109.2 . . ?
H19C C19B H19D 107.9 . . ?
C19B C20B C21B 112.0(11) . . ?
C19B C20B H20C 109.2 . . ?
C21B C20B H20C 109.2 . . ?
C19B C20B H20D 109.2 . . ?
C21B C20B H20D 109.2 . . ?
H20C C20B H20D 107.9 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?

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
O1 Ru1 P1 C4 133.74(15) . . . . ?
O2 Ru1 P1 C4 55.22(15) . . . . ?
C12 Ru1 P1 C4 -34.95(16) . . . . ?
C13 Ru1 P1 C4 -63.69(16) . . . . ?
C14 Ru1 P1 C4 -101.89(16) . . . . ?
C9 Ru1 P1 C4 -130.94(16) . . . . ?
C11 Ru1 P1 C4 -34.0(2) . . . . ?
C10 Ru1 P1 C4 -134.1(2) . . . . ?
O1 Ru1 P1 C5 -107.42(15) . . . . ?
O2 Ru1 P1 C5 174.05(15) . . . . ?
C12 Ru1 P1 C5 83.88(16) . . . . ?
C13 Ru1 P1 C5 55.14(15) . . . . ?
C14 Ru1 P1 C5 16.94(16) . . . . ?
C9 Ru1 P1 C5 -12.11(16) . . . . ?
C11 Ru1 P1 C5 84.8(2) . . . . ?
C10 Ru1 P1 C5 -15.3(2) . . . . ?
O1 Ru1 P1 C3 14.36(17) . . . . ?
O2 Ru1 P1 C3 -64.16(17) . . . . ?
C12 Ru1 P1 C3 -154.33(17) . . . . ?
C13 Ru1 P1 C3 176.93(17) . . . . ?
C14 Ru1 P1 C3 138.73(17) . . . . ?
C9 Ru1 P1 C3 109.68(17) . . . . ?
C11 Ru1 P1 C3 -153.4(2) . . . . ?
C10 Ru1 P1 C3 106.5(2) . . . . ?
O2 Ru1 O1 C1 0.40(15) . . . . ?
C12 Ru1 O1 C1 74.9(2) . . . . ?
C13 Ru1 O1 C1 -178.2(2) . . . . ?
C14 Ru1 O1 C1 -176.12(15) . . . . ?
C9 Ru1 O1 C1 157.97(16) . . . . ?
C11 Ru1 O1 C1 90.41(16) . . . . ?
C10 Ru1 O1 C1 120.30(16) . . . . ?
P1 Ru1 O1 C1 -84.35(15) . . . . ?
O1 Ru1 O2 C2 -1.81(15) . . . . ?
C12 Ru1 O2 C2 -153.89(16) . . . . ?
C13 Ru1 O2 C2 177.70(14) . . . . ?
C14 Ru1 O2 C2 170.82(18) . . . . ?
C9 Ru1 O2 C2 -78.6(2) . . . . ?
C11 Ru1 O2 C2 -115.85(16) . . . . ?
C10 Ru1 O2 C2 -88.21(16) . . . . ?
P1 Ru1 O2 C2 87.31(15) . . . . ?
Ru1 O1 C1 O3 -179.22(18) . . . . ?
Ru1 O1 C1 C2 0.8(2) . . . . ?
Ru1 O2 C2 O4 -176.58(19) . . . . ?
Ru1 O2 C2 C1 2.7(2) . . . . ?
O3 C1 C2 O4 -3.0(3) . . . . ?
O1 C1 C2 O4 176.9(2) . . . . ?
O3 C1 C2 O2 177.7(2) . . . . ?
O1 C1 C2 O2 -2.4(3) . . . . ?
C6 N1 C3 P1 -59.9(3) . . . . ?
C8 N1 C3 P1 60.0(4) . . . . ?
C4 P1 C3 N1 50.0(3) . . . . ?
C5 P1 C3 N1 -50.2(3) . . . . ?
Ru1 P1 C3 N1 177.6(2) . . . . ?
C7 N2 C4 P1 -60.4(4) . . . . ?
C6 N2 C4 P1 59.7(4) . . . . ?
C5 P1 C4 N2 49.3(3) . . . . ?
C3 P1 C4 N2 -50.1(3) . . . . ?
Ru1 P1 C4 N2 179.3(2) . . . . ?
C8 N3 C5 P1 -60.9(3) . . . . ?
C7 N3 C5 P1 59.2(3) . . . . ?
C4 P1 C5 N3 -49.0(3) . . . . ?
C3 P1 C5 N3 51.3(3) . . . . ?
Ru1 P1 C5 N3 -176.26(19) . . . . ?
C8 N1 C6 N2 -52.8(4) . . . . ?
C3 N1 C6 N2 68.7(4) . . . . ?
C7 N2 C6 N1 52.2(4) . . . . ?
C4 N2 C6 N1 -68.2(4) . . . . ?
C6 N2 C7 N3 -50.5(4) . . . . ?
C4 N2 C7 N3 70.1(4) . . . . ?
C8 N3 C7 N2 50.7(3) . . . . ?
C5 N3 C7 N2 -69.3(3) . . . . ?
C7 N3 C8 N1 -52.3(4) . . . . ?
C5 N3 C8 N1 67.9(4) . . . . ?
C6 N1 C8 N3 52.9(4) . . . . ?
C3 N1 C8 N3 -68.4(4) . . . . ?
O1 Ru1 C9 C14 143.64(13) . . . . ?
O2 Ru1 C9 C14 -142.99(17) . . . . ?
C12 Ru1 C9 C14 -65.48(14) . . . . ?
C13 Ru1 C9 C14 -28.87(13) . . . . ?
C11 Ru1 C9 C14 -102.13(15) . . . . ?
C10 Ru1 C9 C14 -129.3(2) . . . . ?
P1 Ru1 C9 C14 52.91(14) . . . . ?
O1 Ru1 C9 C10 -87.09(13) . . . . ?
O2 Ru1 C9 C10 -13.7(3) . . . . ?
C12 Ru1 C9 C10 63.79(13) . . . . ?
C13 Ru1 C9 C10 100.39(14) . . . . ?
C14 Ru1 C9 C10 129.3(2) . . . . ?
C11 Ru1 C9 C10 27.13(13) . . . . ?
P1 Ru1 C9 C10 -177.82(11) . . . . ?
O1 Ru1 C9 C15 28.4(2) . . . . ?
O2 Ru1 C9 C15 101.8(3) . . . . ?
C12 Ru1 C9 C15 179.3(3) . . . . ?
C13 Ru1 C9 C15 -144.1(3) . . . . ?
C14 Ru1 C9 C15 -115.2(3) . . . . ?
C11 Ru1 C9 C15 142.6(3) . . . . ?
C10 Ru1 C9 C15 115.5(3) . . . . ?
P1 Ru1 C9 C15 -62.3(2) . . . . ?
C14 C9 C10 C11 3.5(3) . . . . ?
C15 C9 C10 C11 -176.1(2) . . . . ?
Ru1 C9 C10 C11 -52.44(19) . . . . ?
C14 C9 C10 Ru1 55.92(17) . . . . ?
C15 C9 C10 Ru1 -123.6(2) . . . . ?
O1 Ru1 C10 C11 -129.76(13) . . . . ?
O2 Ru1 C10 C11 -51.62(15) . . . . ?
C12 Ru1 C10 C11 28.32(13) . . . . ?
C13 Ru1 C10 C11 65.81(14) . . . . ?
C14 Ru1 C10 C11 103.71(15) . . . . ?
C9 Ru1 C10 C11 134.5(2) . . . . ?
P1 Ru1 C10 C11 139.14(14) . . . . ?
O1 Ru1 C10 C9 95.74(13) . . . . ?
O2 Ru1 C10 C9 173.88(11) . . . . ?
C12 Ru1 C10 C9 -106.19(14) . . . . ?
C13 Ru1 C10 C9 -68.70(13) . . . . ?
C14 Ru1 C10 C9 -30.80(13) . . . . ?
C11 Ru1 C10 C9 -134.5(2) . . . . ?
P1 Ru1 C10 C9 4.6(2) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
Ru1 C10 C11 C12 -50.57(18) . . . . ?
C9 C10 C11 Ru1 51.59(18) . . . . ?
O1 Ru1 C11 C10 57.54(15) . . . . ?
O2 Ru1 C11 C10 136.96(13) . . . . ?
C12 Ru1 C11 C10 -134.6(2) . . . . ?
C13 Ru1 C11 C10 -103.47(15) . . . . ?
C14 Ru1 C11 C10 -65.47(14) . . . . ?
C9 Ru1 C11 C10 -28.21(13) . . . . ?
P1 Ru1 C11 C10 -135.92(15) . . . . ?
O1 Ru1 C11 C12 -167.87(12) . . . . ?
O2 Ru1 C11 C12 -88.46(13) . . . . ?
C13 Ru1 C11 C12 31.12(13) . . . . ?
C14 Ru1 C11 C12 69.12(13) . . . . ?
C9 Ru1 C11 C12 106.38(14) . . . . ?
C10 Ru1 C11 C12 134.6(2) . . . . ?
P1 Ru1 C11 C12 -1.3(2) . . . . ?
C10 C11 C12 C13 -5.3(3) . . . . ?
Ru1 C11 C12 C13 -57.29(16) . . . . ?
C10 C11 C12 C16 174.82(19) . . . . ?
Ru1 C11 C12 C16 122.83(19) . . . . ?
C10 C11 C12 Ru1 51.99(18) . . . . ?
O1 Ru1 C12 C13 151.96(14) . . . . ?
O2 Ru1 C12 C13 -137.08(13) . . . . ?
C14 Ru1 C12 C13 28.88(13) . . . . ?
C9 Ru1 C12 C13 65.33(13) . . . . ?
C11 Ru1 C12 C13 128.75(19) . . . . ?
C10 Ru1 C12 C13 101.72(14) . . . . ?
P1 Ru1 C12 C13 -51.85(13) . . . . ?
O1 Ru1 C12 C11 23.2(2) . . . . ?
O2 Ru1 C12 C11 94.17(13) . . . . ?
C13 Ru1 C12 C11 -128.75(19) . . . . ?
C14 Ru1 C12 C11 -99.86(14) . . . . ?
C9 Ru1 C12 C11 -63.42(14) . . . . ?
C10 Ru1 C12 C11 -27.03(13) . . . . ?
P1 Ru1 C12 C11 179.40(11) . . . . ?
O1 Ru1 C12 C16 -92.6(2) . . . . ?
O2 Ru1 C12 C16 -21.60(19) . . . . ?
C13 Ru1 C12 C16 115.5(2) . . . . ?
C14 Ru1 C12 C16 144.4(2) . . . . ?
C9 Ru1 C12 C16 -179.2(2) . . . . ?
C11 Ru1 C12 C16 -115.8(2) . . . . ?
C10 Ru1 C12 C16 -142.8(2) . . . . ?
P1 Ru1 C12 C16 63.63(19) . . . . ?
C11 C12 C13 C14 5.0(3) . . . . ?
C16 C12 C13 C14 -175.07(19) . . . . ?
Ru1 C12 C13 C14 -53.08(17) . . . . ?
C11 C12 C13 Ru1 58.12(16) . . . . ?
C16 C12 C13 Ru1 -121.99(19) . . . . ?
O1 Ru1 C13 C12 -130.5(2) . . . . ?
O2 Ru1 C13 C12 51.08(14) . . . . ?
C14 Ru1 C13 C12 -133.26(19) . . . . ?
C9 Ru1 C13 C12 -104.89(14) . . . . ?
C11 Ru1 C13 C12 -31.41(12) . . . . ?
C10 Ru1 C13 C12 -67.14(13) . . . . ?
P1 Ru1 C13 C12 136.43(12) . . . . ?
O1 Ru1 C13 C14 2.8(3) . . . . ?
O2 Ru1 C13 C14 -175.65(11) . . . . ?
C12 Ru1 C13 C14 133.26(19) . . . . ?
C9 Ru1 C13 C14 28.38(13) . . . . ?
C11 Ru1 C13 C14 101.85(14) . . . . ?
C10 Ru1 C13 C14 66.12(13) . . . . ?
P1 Ru1 C13 C14 -90.31(12) . . . . ?
C10 C9 C14 C13 -3.7(3) . . . . ?
C15 C9 C14 C13 175.9(2) . . . . ?
Ru1 C9 C14 C13 53.02(18) . . . . ?
C10 C9 C14 Ru1 -56.72(17) . . . . ?
C15 C9 C14 Ru1 122.8(2) . . . . ?
C12 C13 C14 C9 -0.6(3) . . . . ?
Ru1 C13 C14 C9 -53.51(18) . . . . ?
C12 C13 C14 Ru1 52.93(17) . . . . ?
O1 Ru1 C14 C9 -45.65(16) . . . . ?
O2 Ru1 C14 C9 143.11(18) . . . . ?
C12 Ru1 C14 C9 104.83(15) . . . . ?
C13 Ru1 C14 C9 133.3(2) . . . . ?
C11 Ru1 C14 C9 66.68(14) . . . . ?
C10 Ru1 C14 C9 30.98(14) . . . . ?
P1 Ru1 C14 C9 -135.02(13) . . . . ?
O1 Ru1 C14 C13 -179.00(11) . . . . ?
O2 Ru1 C14 C13 9.8(3) . . . . ?
C12 Ru1 C14 C13 -28.52(12) . . . . ?
C9 Ru1 C14 C13 -133.3(2) . . . . ?
C11 Ru1 C14 C13 -66.67(13) . . . . ?
C10 Ru1 C14 C13 -102.37(14) . . . . ?
P1 Ru1 C14 C13 91.63(12) . . . . ?
C13 C12 C16 C17 -77.5(3) . . . . ?
C11 C12 C16 C17 102.4(2) . . . . ?
Ru1 C12 C16 C17 -166.68(16) . . . . ?
C12 C16 C17 C18 -177.1(2) . . . . ?
C19A N4 C18 O5 -8.8(8) . . . . ?
C19B N4 C18 O5 3.8(9) . . . . ?
C19A N4 C18 C17 173.1(7) . . . . ?
C19B N4 C18 C17 -174.2(8) . . . . ?
C16 C17 C18 O5 38.5(3) . . . . ?
C16 C17 C18 N4 -143.4(3) . . . . ?
C18 N4 C19A C20A 173.0(8) . . . . ?
C19B N4 C19A C20A 136(4) . . . . ?
N4 C19A C20A C21A -172.9(10) . . . . ?
C18 N4 C19B C20B 153.6(9) . . . . ?
C19A N4 C19B C20B -57(2) . . . . ?
N4 C19B C20B C21B 61.5(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        73.30
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.061

_database_code_depnum_ccdc_archive 'CCDC 978402'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4a

_audit_update_record             
;
2013-09-17 # Formatted by publCIF

;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H60 N8 O10 P2 Ru2, 4(H2 O)'
_chemical_formula_sum            'C50 H68 N8 O14 P2 Ru2'
_chemical_formula_weight         1269.20

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'
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                   9.8881(8)
_cell_length_b                   12.5811(9)
_cell_length_c                   12.6829(10)
_cell_angle_alpha                72.028(7)
_cell_angle_beta                 67.580(7)
_cell_angle_gamma                67.069(7)
_cell_volume                     1319.36(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.7370
_cell_measurement_theta_max      29.3123

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             654
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_min  0.70076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23414
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         29.38
_reflns_number_total             6516
_reflns_number_gt                5369
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0562P)²+1.0084P] where P=(Fo²+2Fc²)/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         6516
_refine_ls_number_parameters     360
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_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 0.23516(3) 0.24415(2) 0.26626(2) 0.02567(10) Uani 1 1 d . . .
P1 P 0.08651(10) 0.15946(8) 0.23492(8) 0.0274(2) Uani 1 1 d . . .
O1 O 0.0318(3) 0.3709(2) 0.3345(2) 0.0359(6) Uani 1 1 d . . .
O2 O 0.2034(3) 0.3662(2) 0.1163(2) 0.0375(6) Uani 1 1 d . . .
O3 O -0.1200(3) 0.5494(3) 0.2844(3) 0.0570(8) Uani 1 1 d . . .
O4 O 0.0778(4) 0.5526(3) 0.0604(3) 0.0639(9) Uani 1 1 d . . .
O5 O 0.6004(3) 0.2003(2) 0.5229(3) 0.0516(8) Uani 1 1 d . . .
N1 N -0.1666(3) 0.1810(3) 0.1798(3) 0.0394(7) Uani 1 1 d . . .
N2 N 0.0752(4) 0.0344(3) 0.0972(3) 0.0430(8) Uani 1 1 d . . .
N3 N -0.0663(4) -0.0039(3) 0.3057(3) 0.0453(8) Uani 1 1 d . . .
N4 N 0.4252(4) 0.3730(3) 0.5615(3) 0.0329(7) Uani 1 1 d . . .
H4 H 0.339(5) 0.402(3) 0.593(3) 0.030(11) Uiso 1 1 d . . .
C1 C -0.0067(4) 0.4641(3) 0.2609(4) 0.0354(8) Uani 1 1 d . . .
C2 C 0.0982(4) 0.4648(3) 0.1348(4) 0.0378(9) Uani 1 1 d . . .
C3 C -0.0973(4) 0.2516(3) 0.2047(4) 0.0376(8) Uani 1 1 d . . .
H3A H -0.1679 0.2873 0.2712 0.045 Uiso 1 1 calc R . .
H3B H -0.0795 0.3142 0.1386 0.045 Uiso 1 1 calc R . .
C4 C 0.1793(4) 0.0823(3) 0.1117(3) 0.0365(8) Uani 1 1 d . . .
H4A H 0.2118 0.1364 0.0412 0.044 Uiso 1 1 calc R . .
H4B H 0.2702 0.0188 0.1240 0.044 Uiso 1 1 calc R . .
C5 C 0.0179(5) 0.0421(4) 0.3458(4) 0.0441(10) Uani 1 1 d . . .
H5A H 0.1052 -0.0214 0.3644 0.053 Uiso 1 1 calc R . .
H5B H -0.0490 0.0725 0.4160 0.053 Uiso 1 1 calc R . .
C6 C -0.0642(5) 0.1277(4) 0.0778(4) 0.0452(10) Uani 1 1 d . . .
H6A H -0.0341 0.1887 0.0142 0.054 Uiso 1 1 calc R . .
H6B H -0.1207 0.0954 0.0546 0.054 Uiso 1 1 calc R . .
C7 C 0.0305(5) -0.0519(4) 0.2010(4) 0.0511(11) Uani 1 1 d . . .
H7A H -0.0235 -0.0918 0.1845 0.061 Uiso 1 1 calc R . .
H7B H 0.1233 -0.1103 0.2163 0.061 Uiso 1 1 calc R . .
C8 C -0.2014(4) 0.0891(4) 0.2796(4) 0.0444(10) Uani 1 1 d . . .
H8A H -0.2628 0.0536 0.2655 0.053 Uiso 1 1 calc R . .
H8B H -0.2635 0.1251 0.3473 0.053 Uiso 1 1 calc R . .
C9 C 0.4760(4) 0.1457(4) 0.1935(4) 0.0396(9) Uani 1 1 d . . .
C10 C 0.4032(4) 0.0724(3) 0.2883(4) 0.0391(9) Uani 1 1 d . . .
H10 H 0.4068 0.0013 0.2778 0.047 Uiso 1 1 calc R . .
C11 C 0.3252(4) 0.1036(3) 0.3986(3) 0.0338(8) Uani 1 1 d . . .
H11 H 0.2793 0.0529 0.4597 0.041 Uiso 1 1 calc R . .
C12 C 0.3166(4) 0.2116(3) 0.4167(3) 0.0280(7) Uani 1 1 d . . .
C13 C 0.3956(4) 0.2847(3) 0.3226(3) 0.0315(7) Uani 1 1 d . . .
H13 H 0.3962 0.3543 0.3337 0.038 Uiso 1 1 calc R . .
C14 C 0.4715(4) 0.2515(4) 0.2146(4) 0.0384(9) Uani 1 1 d . . .
H14 H 0.5211 0.3005 0.1541 0.046 Uiso 1 1 calc R . .
C15 C 0.5534(5) 0.1149(5) 0.0749(4) 0.0642(15) Uani 1 1 d . . .
H15A H 0.6614 0.0766 0.0649 0.096 Uiso 1 1 calc R . .
H15B H 0.5391 0.1853 0.0172 0.096 Uiso 1 1 calc R . .
H15C H 0.5093 0.0632 0.0668 0.096 Uiso 1 1 calc R . .
C16 C 0.2297(4) 0.2486(3) 0.5321(3) 0.0333(8) Uani 1 1 d . . .
H16A H 0.1451 0.2158 0.5705 0.040 Uiso 1 1 calc R . .
H16B H 0.1870 0.3335 0.5204 0.040 Uiso 1 1 calc R . .
C17 C 0.3351(4) 0.2068(3) 0.6095(3) 0.0344(8) Uani 1 1 d . . .
H17A H 0.2738 0.2277 0.6850 0.041 Uiso 1 1 calc R . .
H17B H 0.3769 0.1218 0.6209 0.041 Uiso 1 1 calc R . .
C18 C 0.4668(4) 0.2581(3) 0.5607(3) 0.0311(7) Uani 1 1 d . . .
C19 C 0.5361(4) 0.4363(3) 0.5272(3) 0.0351(8) Uani 1 1 d . . .
H19 H 0.6276 0.4000 0.4682 0.042 Uiso 1 1 calc R . .
C20 C 0.5848(5) 0.4303(3) 0.6303(4) 0.0382(9) Uani 1 1 d . . .
C21 C 0.7398(5) 0.3949(4) 0.6222(4) 0.0467(10) Uani 1 1 d . . .
H21 H 0.8143 0.3781 0.5525 0.056 Uiso 1 1 calc R . .
C22 C 0.7838(6) 0.3844(4) 0.7180(5) 0.0559(12) Uani 1 1 d . . .
H22 H 0.8876 0.3608 0.7119 0.067 Uiso 1 1 calc R . .
C23 C 0.6751(7) 0.4086(4) 0.8210(5) 0.0607(14) Uani 1 1 d . . .
H23 H 0.7055 0.3989 0.8853 0.073 Uiso 1 1 calc R . .
C24 C 0.5206(6) 0.4472(4) 0.8300(4) 0.0542(12) Uani 1 1 d . . .
H24 H 0.4468 0.4660 0.8992 0.065 Uiso 1 1 calc R . .
C25 C 0.4763(5) 0.4579(4) 0.7344(4) 0.0439(9) Uani 1 1 d . . .
H25 H 0.3722 0.4838 0.7404 0.053 Uiso 1 1 calc R . .
O6 O 0.2548(4) 0.2983(3) -0.0973(3) 0.0650(9) Uani 1 1 d D . .
H6C H 0.242(7) 0.327(5) -0.034(4) 0.098 Uiso 1 1 d D . .
H6D H 0.179(6) 0.342(5) -0.133(5) 0.098 Uiso 1 1 d D . .
O7 O 0.5497(5) 0.1640(3) 0.7993(3) 0.0698(10) Uani 1 1 d D . .
H7C H 0.451(5) 0.209(5) 0.834(6) 0.105 Uiso 1 1 d D . .
H7D H 0.578(8) 0.220(5) 0.737(4) 0.105 Uiso 1 1 d D . .


_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 2.085(2) . ?
Ru1 O1 2.088(2) . ?
Ru1 C10 2.166(3) . ?
Ru1 C9 2.188(4) . ?
Ru1 C11 2.195(3) . ?
Ru1 C14 2.205(3) . ?
Ru1 C12 2.211(3) . ?
Ru1 C13 2.238(3) . ?
Ru1 P1 2.3197(9) . ?
P1 C4 1.837(4) . ?
P1 C5 1.841(4) . ?
P1 C3 1.847(4) . ?
O1 C1 1.280(5) . ?
O2 C2 1.290(5) . ?
O3 C1 1.225(4) . ?
O4 C2 1.216(5) . ?
O5 C18 1.220(4) . ?
N1 C8 1.460(5) . ?
N1 C6 1.468(5) . ?
N1 C3 1.474(5) . ?
N2 C4 1.467(5) . ?
N2 C7 1.468(6) . ?
N2 C6 1.470(5) . ?
N3 C7 1.455(6) . ?
N3 C8 1.464(5) . ?
N3 C5 1.472(5) . ?
N4 C18 1.342(4) . ?
N4 C19 1.459(5) . ?
N4 H4 0.78(4) . ?
C1 C2 1.539(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.410(6) . ?
C9 C14 1.417(6) . ?
C9 C15 1.500(6) . ?
C10 C11 1.409(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.411(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.433(5) . ?
C12 C16 1.499(5) . ?
C13 C14 1.393(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.537(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.513(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 C20 1.529(5) . ?
C19 C19 1.535(7) 2_666 ?
C19 H19 0.9800 . ?
C20 C25 1.388(6) . ?
C20 C21 1.390(5) . ?
C21 C22 1.395(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.393(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
O6 H6C 0.93(3) . ?
O6 H6D 0.92(3) . ?
O7 H7C 0.93(3) . ?
O7 H7D 0.92(3) . ?

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 78.54(10) . . ?
O2 Ru1 C10 130.79(14) . . ?
O1 Ru1 C10 150.20(14) . . ?
O2 Ru1 C9 98.14(13) . . ?
O1 Ru1 C9 164.49(13) . . ?
C10 Ru1 C9 37.78(16) . . ?
O2 Ru1 C11 166.50(12) . . ?
O1 Ru1 C11 113.91(13) . . ?
C10 Ru1 C11 37.70(15) . . ?
C9 Ru1 C11 68.46(15) . . ?
O2 Ru1 C14 89.26(13) . . ?
O1 Ru1 C14 126.85(13) . . ?
C10 Ru1 C14 66.93(15) . . ?
C9 Ru1 C14 37.65(15) . . ?
C11 Ru1 C14 79.07(14) . . ?
O2 Ru1 C12 142.27(11) . . ?
O1 Ru1 C12 92.07(11) . . ?
C10 Ru1 C12 67.90(13) . . ?
C9 Ru1 C12 81.29(13) . . ?
C11 Ru1 C12 37.35(12) . . ?
C14 Ru1 C12 67.25(14) . . ?
O2 Ru1 C13 107.25(12) . . ?
O1 Ru1 C13 98.69(12) . . ?
C10 Ru1 C13 79.09(13) . . ?
C9 Ru1 C13 67.59(14) . . ?
C11 Ru1 C13 66.91(13) . . ?
C14 Ru1 C13 36.52(14) . . ?
C12 Ru1 C13 37.58(13) . . ?
O2 Ru1 P1 85.45(8) . . ?
O1 Ru1 P1 87.97(7) . . ?
C10 Ru1 P1 89.32(10) . . ?
C9 Ru1 P1 106.98(11) . . ?
C11 Ru1 P1 99.73(9) . . ?
C14 Ru1 P1 142.89(11) . . ?
C12 Ru1 P1 131.12(9) . . ?
C13 Ru1 P1 166.56(9) . . ?
C4 P1 C5 98.0(2) . . ?
C4 P1 C3 99.94(18) . . ?
C5 P1 C3 98.07(18) . . ?
C4 P1 Ru1 115.76(11) . . ?
C5 P1 Ru1 120.58(13) . . ?
C3 P1 Ru1 120.18(12) . . ?
C1 O1 Ru1 114.7(2) . . ?
C2 O2 Ru1 114.7(2) . . ?
C8 N1 C6 109.6(3) . . ?
C8 N1 C3 110.9(3) . . ?
C6 N1 C3 111.0(3) . . ?
C4 N2 C7 110.0(3) . . ?
C4 N2 C6 111.2(3) . . ?
C7 N2 C6 109.0(3) . . ?
C7 N3 C8 108.0(4) . . ?
C7 N3 C5 111.2(3) . . ?
C8 N3 C5 110.9(3) . . ?
C18 N4 C19 123.0(3) . . ?
C18 N4 H4 116(3) . . ?
C19 N4 H4 120(3) . . ?
O3 C1 O1 124.6(4) . . ?
O3 C1 C2 119.4(4) . . ?
O1 C1 C2 116.0(3) . . ?
O4 C2 O2 124.6(4) . . ?
O4 C2 C1 120.7(4) . . ?
O2 C2 C1 114.7(3) . . ?
N1 C3 P1 110.8(2) . . ?
N1 C3 H3A 109.5 . . ?
P1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N2 C4 P1 111.7(2) . . ?
N2 C4 H4A 109.3 . . ?
P1 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
P1 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
N3 C5 P1 111.7(3) . . ?
N3 C5 H5A 109.3 . . ?
P1 C5 H5A 109.3 . . ?
N3 C5 H5B 109.3 . . ?
P1 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N1 C6 N2 113.9(3) . . ?
N1 C6 H6A 108.8 . . ?
N2 C6 H6A 108.8 . . ?
N1 C6 H6B 108.8 . . ?
N2 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N3 C7 N2 115.3(3) . . ?
N3 C7 H7A 108.5 . . ?
N2 C7 H7A 108.5 . . ?
N3 C7 H7B 108.5 . . ?
N2 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N1 C8 N3 114.7(3) . . ?
N1 C8 H8A 108.6 . . ?
N3 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
N3 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C14 117.0(4) . . ?
C10 C9 C15 122.0(4) . . ?
C14 C9 C15 121.0(4) . . ?
C10 C9 Ru1 70.3(2) . . ?
C14 C9 Ru1 71.9(2) . . ?
C15 C9 Ru1 127.8(3) . . ?
C11 C10 C9 122.0(3) . . ?
C11 C10 Ru1 72.3(2) . . ?
C9 C10 Ru1 71.9(2) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
Ru1 C10 H10 129.3 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 Ru1 70.0(2) . . ?
C12 C11 Ru1 71.92(19) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
Ru1 C11 H11 130.8 . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 C16 121.2(3) . . ?
C13 C12 C16 120.3(3) . . ?
C11 C12 Ru1 70.73(19) . . ?
C13 C12 Ru1 72.25(19) . . ?
C16 C12 Ru1 129.5(2) . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 Ru1 70.4(2) . . ?
C12 C13 Ru1 70.17(18) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
Ru1 C13 H13 132.2 . . ?
C13 C14 C9 122.4(4) . . ?
C13 C14 Ru1 73.0(2) . . ?
C9 C14 Ru1 70.5(2) . . ?
C13 C14 H14 118.8 . . ?
C9 C14 H14 118.8 . . ?
Ru1 C14 H14 130.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 111.0(3) . . ?
C12 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C12 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 113.9(3) . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
O5 C18 N4 122.3(3) . . ?
O5 C18 C17 123.0(3) . . ?
N4 C18 C17 114.7(3) . . ?
N4 C19 C20 111.4(3) . . ?
N4 C19 C19 108.2(4) . 2_666 ?
C20 C19 C19 111.7(4) . 2_666 ?
N4 C19 H19 108.5 . . ?
C20 C19 H19 108.5 . . ?
C19 C19 H19 108.5 2_666 . ?
C25 C20 C21 118.5(4) . . ?
C25 C20 C19 121.1(4) . . ?
C21 C20 C19 120.4(4) . . ?
C20 C21 C22 120.2(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 119.5(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C20 C25 C24 121.1(4) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
H6C O6 H6D 113(6) . . ?
H7C O7 H7D 99(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
O2 Ru1 P1 C4 71.69(17) . . . . ?
O1 Ru1 P1 C4 150.35(17) . . . . ?
C10 Ru1 P1 C4 -59.33(19) . . . . ?
C9 Ru1 P1 C4 -25.44(19) . . . . ?
C11 Ru1 P1 C4 -95.73(18) . . . . ?
C14 Ru1 P1 C4 -11.0(2) . . . . ?
C12 Ru1 P1 C4 -118.67(19) . . . . ?
C13 Ru1 P1 C4 -89.5(4) . . . . ?
O2 Ru1 P1 C5 -170.63(19) . . . . ?
O1 Ru1 P1 C5 -91.98(19) . . . . ?
C10 Ru1 P1 C5 58.3(2) . . . . ?
C9 Ru1 P1 C5 92.2(2) . . . . ?
C11 Ru1 P1 C5 21.9(2) . . . . ?
C14 Ru1 P1 C5 106.6(2) . . . . ?
C12 Ru1 P1 C5 -1.0(2) . . . . ?
C13 Ru1 P1 C5 28.2(5) . . . . ?
O2 Ru1 P1 C3 -48.47(17) . . . . ?
O1 Ru1 P1 C3 30.19(17) . . . . ?
C10 Ru1 P1 C3 -179.5(2) . . . . ?
C9 Ru1 P1 C3 -145.6(2) . . . . ?
C11 Ru1 P1 C3 144.10(19) . . . . ?
C14 Ru1 P1 C3 -131.2(2) . . . . ?
C12 Ru1 P1 C3 121.2(2) . . . . ?
C13 Ru1 P1 C3 150.3(4) . . . . ?
O2 Ru1 O1 C1 -7.0(2) . . . . ?
C10 Ru1 O1 C1 -177.8(3) . . . . ?
C9 Ru1 O1 C1 72.0(5) . . . . ?
C11 Ru1 O1 C1 167.5(2) . . . . ?
C14 Ru1 O1 C1 73.3(3) . . . . ?
C12 Ru1 O1 C1 136.1(2) . . . . ?
C13 Ru1 O1 C1 99.0(2) . . . . ?
P1 Ru1 O1 C1 -92.8(2) . . . . ?
O1 Ru1 O2 C2 11.0(2) . . . . ?
C10 Ru1 O2 C2 -175.0(2) . . . . ?
C9 Ru1 O2 C2 -153.6(3) . . . . ?
C11 Ru1 O2 C2 -146.9(5) . . . . ?
C14 Ru1 O2 C2 -116.9(3) . . . . ?
C12 Ru1 O2 C2 -67.3(3) . . . . ?
C13 Ru1 O2 C2 -84.6(3) . . . . ?
P1 Ru1 O2 C2 99.9(2) . . . . ?
Ru1 O1 C1 O3 -178.3(3) . . . . ?
Ru1 O1 C1 C2 2.6(4) . . . . ?
Ru1 O2 C2 O4 168.5(3) . . . . ?
Ru1 O2 C2 C1 -12.8(4) . . . . ?
O3 C1 C2 O4 6.6(6) . . . . ?
O1 C1 C2 O4 -174.3(3) . . . . ?
O3 C1 C2 O2 -172.2(3) . . . . ?
O1 C1 C2 O2 6.9(5) . . . . ?
C8 N1 C3 P1 61.7(4) . . . . ?
C6 N1 C3 P1 -60.4(4) . . . . ?
C4 P1 C3 N1 48.4(3) . . . . ?
C5 P1 C3 N1 -51.3(3) . . . . ?
Ru1 P1 C3 N1 176.1(2) . . . . ?
C7 N2 C4 P1 -61.6(4) . . . . ?
C6 N2 C4 P1 59.2(4) . . . . ?
C5 P1 C4 N2 51.7(3) . . . . ?
C3 P1 C4 N2 -48.0(3) . . . . ?
Ru1 P1 C4 N2 -178.6(2) . . . . ?
C7 N3 C5 P1 59.7(4) . . . . ?
C8 N3 C5 P1 -60.5(4) . . . . ?
C4 P1 C5 N3 -50.3(3) . . . . ?
C3 P1 C5 N3 51.0(3) . . . . ?
Ru1 P1 C5 N3 -176.7(2) . . . . ?
C8 N1 C6 N2 -53.1(4) . . . . ?
C3 N1 C6 N2 69.8(4) . . . . ?
C4 N2 C6 N1 -68.9(4) . . . . ?
C7 N2 C6 N1 52.6(4) . . . . ?
C8 N3 C7 N2 54.9(4) . . . . ?
C5 N3 C7 N2 -66.9(5) . . . . ?
C4 N2 C7 N3 67.8(4) . . . . ?
C6 N2 C7 N3 -54.4(4) . . . . ?
C6 N1 C8 N3 54.6(4) . . . . ?
C3 N1 C8 N3 -68.3(4) . . . . ?
C7 N3 C8 N1 -54.7(4) . . . . ?
C5 N3 C8 N1 67.3(5) . . . . ?
O2 Ru1 C9 C10 -153.2(2) . . . . ?
O1 Ru1 C9 C10 130.4(4) . . . . ?
C11 Ru1 C9 C10 28.5(2) . . . . ?
C14 Ru1 C9 C10 128.7(3) . . . . ?
C12 Ru1 C9 C10 64.9(2) . . . . ?
C13 Ru1 C9 C10 101.4(2) . . . . ?
P1 Ru1 C9 C10 -65.5(2) . . . . ?
O2 Ru1 C9 C14 78.1(2) . . . . ?
O1 Ru1 C9 C14 1.7(6) . . . . ?
C10 Ru1 C9 C14 -128.7(3) . . . . ?
C11 Ru1 C9 C14 -100.2(2) . . . . ?
C12 Ru1 C9 C14 -63.8(2) . . . . ?
C13 Ru1 C9 C14 -27.3(2) . . . . ?
P1 Ru1 C9 C14 165.8(2) . . . . ?
O2 Ru1 C9 C15 -37.5(4) . . . . ?
O1 Ru1 C9 C15 -113.8(5) . . . . ?
C10 Ru1 C9 C15 115.8(5) . . . . ?
C11 Ru1 C9 C15 144.2(5) . . . . ?
C14 Ru1 C9 C15 -115.5(5) . . . . ?
C12 Ru1 C9 C15 -179.3(4) . . . . ?
C13 Ru1 C9 C15 -142.8(5) . . . . ?
P1 Ru1 C9 C15 50.2(4) . . . . ?
C14 C9 C10 C11 1.9(5) . . . . ?
C15 C9 C10 C11 -177.4(3) . . . . ?
Ru1 C9 C10 C11 -54.5(3) . . . . ?
C14 C9 C10 Ru1 56.3(3) . . . . ?
C15 C9 C10 Ru1 -123.0(4) . . . . ?
O2 Ru1 C10 C11 169.65(18) . . . . ?
O1 Ru1 C10 C11 -22.3(4) . . . . ?
C9 Ru1 C10 C11 133.6(3) . . . . ?
C14 Ru1 C10 C11 102.4(2) . . . . ?
C12 Ru1 C10 C11 28.7(2) . . . . ?
C13 Ru1 C10 C11 66.2(2) . . . . ?
P1 Ru1 C10 C11 -107.0(2) . . . . ?
O2 Ru1 C10 C9 36.1(3) . . . . ?
O1 Ru1 C10 C9 -155.8(2) . . . . ?
C11 Ru1 C10 C9 -133.6(3) . . . . ?
C14 Ru1 C10 C9 -31.2(2) . . . . ?
C12 Ru1 C10 C9 -104.9(2) . . . . ?
C13 Ru1 C10 C9 -67.4(2) . . . . ?
P1 Ru1 C10 C9 119.5(2) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
Ru1 C10 C11 C12 -53.6(3) . . . . ?
C9 C10 C11 Ru1 54.3(3) . . . . ?
O2 Ru1 C11 C10 -35.6(6) . . . . ?
O1 Ru1 C11 C10 168.1(2) . . . . ?
C9 Ru1 C11 C10 -28.5(2) . . . . ?
C14 Ru1 C11 C10 -66.3(2) . . . . ?
C12 Ru1 C11 C10 -132.9(3) . . . . ?
C13 Ru1 C11 C10 -102.4(2) . . . . ?
P1 Ru1 C11 C10 76.0(2) . . . . ?
O2 Ru1 C11 C12 97.3(5) . . . . ?
O1 Ru1 C11 C12 -59.0(2) . . . . ?
C10 Ru1 C11 C12 132.9(3) . . . . ?
C9 Ru1 C11 C12 104.4(2) . . . . ?
C14 Ru1 C11 C12 66.7(2) . . . . ?
C13 Ru1 C11 C12 30.5(2) . . . . ?
P1 Ru1 C11 C12 -151.06(19) . . . . ?
C10 C11 C12 C13 -3.4(5) . . . . ?
Ru1 C11 C12 C13 -56.1(3) . . . . ?
C10 C11 C12 C16 177.9(3) . . . . ?
Ru1 C11 C12 C16 125.1(3) . . . . ?
C10 C11 C12 Ru1 52.7(3) . . . . ?
O2 Ru1 C12 C11 -157.8(2) . . . . ?
O1 Ru1 C12 C11 128.4(2) . . . . ?
C10 Ru1 C12 C11 -28.9(2) . . . . ?
C9 Ru1 C12 C11 -65.7(2) . . . . ?
C14 Ru1 C12 C11 -102.1(2) . . . . ?
C13 Ru1 C12 C11 -130.0(3) . . . . ?
P1 Ru1 C12 C11 39.3(3) . . . . ?
O2 Ru1 C12 C13 -27.7(3) . . . . ?
O1 Ru1 C12 C13 -101.6(2) . . . . ?
C10 Ru1 C12 C13 101.1(2) . . . . ?
C9 Ru1 C12 C13 64.3(2) . . . . ?
C11 Ru1 C12 C13 130.0(3) . . . . ?
C14 Ru1 C12 C13 27.9(2) . . . . ?
P1 Ru1 C12 C13 169.30(16) . . . . ?
O2 Ru1 C12 C16 87.3(3) . . . . ?
O1 Ru1 C12 C16 13.4(3) . . . . ?
C10 Ru1 C12 C16 -143.9(3) . . . . ?
C9 Ru1 C12 C16 179.3(3) . . . . ?
C11 Ru1 C12 C16 -115.0(4) . . . . ?
C14 Ru1 C12 C16 142.9(3) . . . . ?
C13 Ru1 C12 C16 115.0(4) . . . . ?
P1 Ru1 C12 C16 -75.7(3) . . . . ?
C11 C12 C13 C14 3.5(5) . . . . ?
C16 C12 C13 C14 -177.8(3) . . . . ?
Ru1 C12 C13 C14 -51.9(3) . . . . ?
C11 C12 C13 Ru1 55.4(3) . . . . ?
C16 C12 C13 Ru1 -125.9(3) . . . . ?
O2 Ru1 C13 C14 -63.8(2) . . . . ?
O1 Ru1 C13 C14 -144.4(2) . . . . ?
C10 Ru1 C13 C14 65.8(2) . . . . ?
C9 Ru1 C13 C14 28.1(2) . . . . ?
C11 Ru1 C13 C14 103.2(3) . . . . ?
C12 Ru1 C13 C14 133.6(3) . . . . ?
P1 Ru1 C13 C14 96.6(4) . . . . ?
O2 Ru1 C13 C12 162.64(19) . . . . ?
O1 Ru1 C13 C12 82.0(2) . . . . ?
C10 Ru1 C13 C12 -67.8(2) . . . . ?
C9 Ru1 C13 C12 -105.5(2) . . . . ?
C11 Ru1 C13 C12 -30.3(2) . . . . ?
C14 Ru1 C13 C12 -133.6(3) . . . . ?
P1 Ru1 C13 C12 -37.0(5) . . . . ?
C12 C13 C14 C9 -0.9(5) . . . . ?
Ru1 C13 C14 C9 -52.7(3) . . . . ?
C12 C13 C14 Ru1 51.8(3) . . . . ?
C10 C9 C14 C13 -1.8(5) . . . . ?
C15 C9 C14 C13 177.5(3) . . . . ?
Ru1 C9 C14 C13 53.8(3) . . . . ?
C10 C9 C14 Ru1 -55.5(3) . . . . ?
C15 C9 C14 Ru1 123.8(4) . . . . ?
O2 Ru1 C14 C13 121.0(2) . . . . ?
O1 Ru1 C14 C13 46.0(3) . . . . ?
C10 Ru1 C14 C13 -103.3(3) . . . . ?
C9 Ru1 C14 C13 -134.6(3) . . . . ?
C11 Ru1 C14 C13 -65.8(2) . . . . ?
C12 Ru1 C14 C13 -28.6(2) . . . . ?
P1 Ru1 C14 C13 -157.50(17) . . . . ?
O2 Ru1 C14 C9 -104.4(2) . . . . ?
O1 Ru1 C14 C9 -179.4(2) . . . . ?
C10 Ru1 C14 C9 31.3(2) . . . . ?
C11 Ru1 C14 C9 68.8(2) . . . . ?
C12 Ru1 C14 C9 106.0(2) . . . . ?
C13 Ru1 C14 C9 134.6(3) . . . . ?
P1 Ru1 C14 C9 -22.9(3) . . . . ?
C11 C12 C16 C17 90.7(4) . . . . ?
C13 C12 C16 C17 -88.0(4) . . . . ?
Ru1 C12 C16 C17 -179.4(2) . . . . ?
C12 C16 C17 C18 62.2(4) . . . . ?
C19 N4 C18 O5 -5.6(6) . . . . ?
C19 N4 C18 C17 174.7(3) . . . . ?
C16 C17 C18 O5 -109.1(4) . . . . ?
C16 C17 C18 N4 70.6(4) . . . . ?
C18 N4 C19 C20 -88.6(4) . . . . ?
C18 N4 C19 C19 148.2(4) . . . 2_666 ?
N4 C19 C20 C25 -50.2(5) . . . . ?
C19 C19 C20 C25 71.0(5) 2_666 . . . ?
N4 C19 C20 C21 128.6(4) . . . . ?
C19 C19 C20 C21 -110.2(5) 2_666 . . . ?
C25 C20 C21 C22 1.8(6) . . . . ?
C19 C20 C21 C22 -177.1(4) . . . . ?
C20 C21 C22 C23 0.1(7) . . . . ?
C21 C22 C23 C24 -2.1(7) . . . . ?
C22 C23 C24 C25 2.0(7) . . . . ?
C21 C20 C25 C24 -1.8(6) . . . . ?
C19 C20 C25 C24 177.0(4) . . . . ?
C23 C24 C25 C20 -0.1(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
N4 H4 O3 0.78(4) 2.11(4) 2.874(5) 166(4) 2_566
O6 H6C O2 0.93(3) 1.97(3) 2.892(5) 170(6) .
O6 H6D O3 0.92(3) 2.13(4) 2.949(5) 148(6) 2_565
O6 H6D O4 0.92(3) 2.32(5) 3.019(5) 132(5) 2_565
O7 H7C O6 0.93(3) 1.85(3) 2.773(5) 180(8) 1_556

_diffrn_measured_fraction_theta_max 0.895
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.114

_database_code_depnum_ccdc_archive 'CCDC 978403'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5a

_audit_update_record             
;
2013-12-02 # Formatted by publCIF

;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H60 N8 O10 P2 Ru2, H2 O'
_chemical_formula_sum            'C50 H62 N8 O11 P2 Ru2'
_chemical_formula_weight         1215.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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                   13.7555(4)
_cell_length_b                   14.6826(5)
_cell_length_c                   16.8467(4)
_cell_angle_alpha                70.736(3)
_cell_angle_beta                 76.491(2)
_cell_angle_gamma                64.286(3)
_cell_volume                     2877.44(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    30383
_cell_measurement_theta_min      3.4581
_cell_measurement_theta_max      73.2564

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    5.284
_exptl_absorpt_correction_T_min  0.26653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49397
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         73.41
_reflns_number_total             11408
_reflns_number_gt                10658
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0272P)²+2.8345P] where P=(Fo²+2Fc²)/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     SHELXL
_refine_ls_extinction_coef       0.00021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11408
_refine_ls_number_parameters     715
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.126
_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 0.408048(16) 0.312981(15) 0.481394(12) 0.03495(6) Uani 1 1 d . . .
Ru2 Ru 0.379455(18) 0.316553(16) 0.994334(12) 0.03991(7) Uani 1 1 d . C .
P1 P 0.31401(6) 0.48528(5) 0.41488(4) 0.03898(15) Uani 1 1 d . . .
P2 P 0.29807(6) 0.49188(6) 0.92880(5) 0.04686(17) Uani 1 1 d . . .
O1 O 0.27989(16) 0.33761(16) 0.57861(12) 0.0461(4) Uani 1 1 d . . .
O2 O 0.46288(15) 0.36280(16) 0.55916(12) 0.0445(4) Uani 1 1 d . . .
O3 O 0.2274(2) 0.3840(2) 0.69903(15) 0.0657(6) Uani 1 1 d . . .
O4 O 0.4241(2) 0.3995(2) 0.68294(16) 0.0742(7) Uani 1 1 d . . .
O5 O 0.26454(17) 0.35374(17) 1.09676(13) 0.0492(5) Uani 1 1 d . . .
O6 O 0.46103(17) 0.35500(18) 1.06007(13) 0.0519(5) Uani 1 1 d . . .
O7 O 0.2406(2) 0.3992(2) 1.21554(15) 0.0754(7) Uani 1 1 d . . .
O8 O 0.4451(2) 0.4007(3) 1.17622(16) 0.0777(8) Uani 1 1 d . . .
O9 O 0.2643(2) 0.01566(17) 0.56346(14) 0.0596(6) Uani 1 1 d . . .
O10 O 0.2620(2) 0.04160(19) 0.95309(16) 0.0692(7) Uani 1 1 d . . .
C1 C 0.2937(2) 0.3667(2) 0.63750(17) 0.0427(6) Uani 1 1 d . . .
N1 N 0.2131(2) 0.6914(2) 0.4171(2) 0.0623(7) Uani 1 1 d . . .
N2 N 0.2956(3) 0.6550(2) 0.27948(19) 0.0639(7) Uani 1 1 d . . .
N3 N 0.1268(2) 0.6282(2) 0.3449(2) 0.0648(8) Uani 1 1 d . . .
N4 N 0.2287(3) 0.6976(2) 0.9266(2) 0.0810(10) Uani 1 1 d . . .
N5 N 0.2788(3) 0.6575(2) 0.7891(2) 0.0692(8) Uani 1 1 d . . .
N6 N 0.1089(3) 0.6516(3) 0.8726(3) 0.0934(13) Uani 1 1 d . . .
N7 N 0.2100(3) 0.10864(19) 0.65902(16) 0.0585(7) Uani 1 1 d . . .
H7A H 0.2027 0.1657 0.6682 0.070 Uiso 0.50 1 calc PR A 1
H7B H 0.1641 0.1662 0.6706 0.070 Uiso 0.50 1 calc PR A 2
N8 N 0.1829(3) 0.1146(2) 0.83237(17) 0.0634(8) Uani 1 1 d . . .
H8A H 0.1285 0.1625 0.8064 0.076 Uiso 0.50 1 calc PR B 1
H8B H 0.1605 0.1734 0.7948 0.076 Uiso 0.50 1 calc PR B 2
C2 C 0.4024(2) 0.3781(2) 0.62726(18) 0.0439(6) Uani 1 1 d . . .
C3 C 0.2772(3) 0.5879(2) 0.4689(2) 0.0558(8) Uani 1 1 d . . .
H3A H 0.2354 0.5721 0.5227 0.067 Uiso 1 1 calc R . .
H3B H 0.3426 0.5892 0.4799 0.067 Uiso 1 1 calc R . .
C4 C 0.3708(3) 0.5461(2) 0.3119(2) 0.0540(7) Uani 1 1 d . . .
H4A H 0.4397 0.5454 0.3177 0.065 Uiso 1 1 calc R . .
H4B H 0.3839 0.5061 0.2721 0.065 Uiso 1 1 calc R . .
C5 C 0.1795(2) 0.5159(3) 0.3870(2) 0.0557(8) Uani 1 1 d . . .
H5A H 0.1873 0.4746 0.3495 0.067 Uiso 1 1 calc R . .
H5B H 0.1341 0.4973 0.4378 0.067 Uiso 1 1 calc R . .
C6 C 0.2756(3) 0.7190(3) 0.3360(3) 0.0706(10) Uani 1 1 d . . .
H6A H 0.2367 0.7917 0.3078 0.085 Uiso 1 1 calc R . .
H6B H 0.3447 0.7124 0.3471 0.085 Uiso 1 1 calc R . .
C7 C 0.1932(3) 0.6582(3) 0.2660(3) 0.0730(11) Uani 1 1 d . . .
H7C H 0.2084 0.6115 0.2312 0.088 Uiso 1 1 calc R . .
H7D H 0.1513 0.7286 0.2350 0.088 Uiso 1 1 calc R . .
C8 C 0.1126(3) 0.6931(3) 0.4006(3) 0.0698(10) Uani 1 1 d . . .
H8C H 0.0671 0.7649 0.3753 0.084 Uiso 1 1 calc R . .
H8D H 0.0744 0.6696 0.4542 0.084 Uiso 1 1 calc R . .
C9 C 0.2959(3) 0.3780(2) 1.15071(19) 0.0490(7) Uani 1 1 d . . .
C10 C 0.4101(3) 0.3790(2) 1.12897(18) 0.0490(7) Uani 1 1 d . . .
C11 C 0.2916(4) 0.5913(3) 0.9757(2) 0.0694(10) Uani 1 1 d . . .
H11A H 0.2579 0.5798 1.0335 0.083 Uiso 1 1 calc R . .
H11B H 0.3646 0.5849 0.9768 0.083 Uiso 1 1 calc R . .
C12 C 0.3468(3) 0.5456(3) 0.8199(2) 0.0595(8) Uani 1 1 d . . .
H12A H 0.4212 0.5373 0.8177 0.071 Uiso 1 1 calc R . .
H12B H 0.3456 0.5071 0.7834 0.071 Uiso 1 1 calc R . .
C13 C 0.1547(3) 0.5381(3) 0.9163(3) 0.0821(13) Uani 1 1 d . . .
H13A H 0.1464 0.4987 0.8840 0.098 Uiso 1 1 calc R . .
H13B H 0.1145 0.5257 0.9716 0.098 Uiso 1 1 calc R . .
C14 C 0.2811(3) 0.7183(3) 0.8409(3) 0.0739(11) Uani 1 1 d . . .
H14A H 0.3561 0.7042 0.8437 0.089 Uiso 1 1 calc R . .
H14B H 0.2460 0.7921 0.8134 0.089 Uiso 1 1 calc R . .
C15 C 0.1674(4) 0.6734(4) 0.7889(3) 0.0934(15) Uani 1 1 d . . .
H15A H 0.1666 0.6289 0.7576 0.112 Uiso 1 1 calc R . .
H15B H 0.1288 0.7455 0.7591 0.112 Uiso 1 1 calc R . .
C16 C 0.1177(4) 0.7113(3) 0.9227(4) 0.0984(17) Uani 1 1 d . . .
H16A H 0.0850 0.6913 0.9798 0.118 Uiso 1 1 calc R . .
H16B H 0.0760 0.7850 0.8993 0.118 Uiso 1 1 calc R . .
C17 C 0.6754(3) 0.2358(3) 0.4405(2) 0.0614(8) Uani 1 1 d . . .
H17A H 0.7382 0.1814 0.4221 0.092 Uiso 1 1 calc R . .
H17B H 0.6797 0.2326 0.4976 0.092 Uiso 1 1 calc R . .
H17C H 0.6725 0.3027 0.4042 0.092 Uiso 1 1 calc R . .
C18 C 0.5757(2) 0.2215(2) 0.43707(19) 0.0448(6) Uani 1 1 d . . .
C19 C 0.5159(2) 0.2781(2) 0.36694(18) 0.0465(7) Uani 1 1 d . . .
H19 H 0.5417 0.3202 0.3203 0.056 Uiso 1 1 calc R . .
C20 C 0.4161(2) 0.2708(2) 0.36719(17) 0.0434(6) Uani 1 1 d . . .
H20 H 0.3765 0.3100 0.3210 0.052 Uiso 1 1 calc R . .
C21 C 0.3756(2) 0.2056(2) 0.43582(17) 0.0423(6) Uani 1 1 d . . .
C22 C 0.4417(2) 0.1431(2) 0.50388(18) 0.0448(6) Uani 1 1 d . . .
H22 H 0.4189 0.0970 0.5488 0.054 Uiso 1 1 calc R . .
C23 C 0.5392(2) 0.1502(2) 0.50399(19) 0.0461(6) Uani 1 1 d . . .
H23 H 0.5813 0.1077 0.5484 0.055 Uiso 1 1 calc R . .
C24 C 0.2700(3) 0.2011(2) 0.43203(18) 0.0486(7) Uani 1 1 d . C .
H24A H 0.2859 0.1379 0.4161 0.058 Uiso 1 1 calc R . .
H24B H 0.2334 0.2601 0.3872 0.058 Uiso 1 1 calc R . .
C25 C 0.1908(2) 0.2024(2) 0.51291(18) 0.0448(6) Uani 1 1 d . . .
H25A H 0.1843 0.2581 0.5352 0.054 Uiso 1 1 calc R C .
H25B H 0.1197 0.2179 0.4990 0.054 Uiso 1 1 calc R . .
C26 C 0.2254(2) 0.1004(2) 0.58027(18) 0.0428(6) Uani 1 1 d . C .
C27A C 0.2055(6) 0.0170(4) 0.7319(4) 0.0435(12) Uani 0.50 1 d P C 1
H27A H 0.2526 -0.0461 0.7127 0.052 Uiso 0.50 1 calc PR C 1
C28A C 0.0938(4) 0.0090(5) 0.7634(6) 0.0471(19) Uani 0.50 1 d PG C 1
C29A C 0.0428(7) -0.0011(8) 0.7065(5) 0.071(3) Uani 0.50 1 d PG C 1
H29A H 0.0754 -0.0016 0.6516 0.085 Uiso 0.50 1 calc PR C 1
C30A C -0.0568(8) -0.0105(12) 0.7317(8) 0.077(4) Uani 0.50 1 d PG C 1
H30A H -0.0910 -0.0172 0.6937 0.093 Uiso 0.50 1 calc PR C 1
C31A C -0.1055(7) -0.0097(14) 0.8138(9) 0.085(12) Uani 0.50 1 d PG C 1
H31A H -0.1722 -0.0160 0.8307 0.102 Uiso 0.50 1 calc PR C 1
C32A C -0.0545(8) 0.0004(12) 0.8707(6) 0.072(3) Uani 0.50 1 d PG C 1
H32A H -0.0871 0.0009 0.9257 0.087 Uiso 0.50 1 calc PR C 1
C33A C 0.0452(7) 0.0098(7) 0.8455(5) 0.059(3) Uani 0.50 1 d PG C 1
H33A H 0.0793 0.0166 0.8836 0.070 Uiso 0.50 1 calc PR C 1
C34A C 0.2627(6) 0.0188(4) 0.7987(4) 0.0439(12) Uani 0.50 1 d P C 1
H34A H 0.2702 -0.0443 0.8453 0.053 Uiso 0.50 1 calc PR C 1
C27B C 0.2708(6) 0.0198(4) 0.7284(4) 0.0431(12) Uani 0.50 1 d P C 2
H27B H 0.2861 -0.0454 0.7147 0.052 Uiso 0.50 1 calc PR C 2
C28B C 0.0885(5) 0.0101(5) 0.8073(6) 0.0470(19) Uani 0.50 1 d PG C 2
C29B C 0.0685(7) -0.0094(7) 0.7386(5) 0.065(3) Uani 0.50 1 d PG C 2
H29B H 0.1197 -0.0159 0.6915 0.079 Uiso 0.50 1 calc PR C 2
C30B C -0.0282(9) -0.0191(12) 0.7402(7) 0.082(4) Uani 0.50 1 d PG C 2
H30B H -0.0416 -0.0321 0.6943 0.099 Uiso 0.50 1 calc PR C 2
C31B C -0.1048(8) -0.0093(15) 0.8106(9) 0.085(11) Uani 0.50 1 d PG C 2
H31B H -0.1694 -0.0158 0.8117 0.102 Uiso 0.50 1 calc PR C 2
C32B C -0.0847(7) 0.0101(13) 0.8792(7) 0.083(4) Uani 0.50 1 d PG C 2
H32B H -0.1359 0.0167 0.9263 0.100 Uiso 0.50 1 calc PR C 2
C33B C 0.0119(7) 0.0198(7) 0.8776(5) 0.070(3) Uani 0.50 1 d PG C 2
H33B H 0.0253 0.0328 0.9235 0.085 Uiso 0.50 1 calc PR C 2
C34B C 0.1933(6) 0.0221(4) 0.8101(4) 0.0444(12) Uani 0.50 1 d P C 2
H34B H 0.2325 -0.0387 0.8536 0.053 Uiso 0.50 1 calc PR C 2
C35 C 0.3807(3) 0.0090(3) 0.7544(3) 0.0692(10) Uani 1 1 d . . .
C36 C 0.4636(3) -0.0875(3) 0.7565(2) 0.0599(8) Uani 1 1 d . C .
H36 H 0.4475 -0.1452 0.7634 0.072 Uiso 1 1 calc R . .
C37 C 0.5686(3) -0.0994(3) 0.7484(2) 0.0662(9) Uani 1 1 d . . .
H37 H 0.6240 -0.1650 0.7498 0.079 Uiso 1 1 calc R C .
C38 C 0.5929(3) -0.0151(4) 0.7383(3) 0.0840(13) Uani 1 1 d . C .
H38 H 0.6649 -0.0230 0.7324 0.101 Uiso 1 1 calc R . .
C39 C 0.5098(4) 0.0820(3) 0.7368(3) 0.0760(11) Uani 1 1 d . . .
H39 H 0.5261 0.1396 0.7300 0.091 Uiso 1 1 calc R C .
C40 C 0.4051(3) 0.0937(3) 0.7454(3) 0.0655(9) Uani 1 1 d . C .
H40 H 0.3496 0.1590 0.7451 0.079 Uiso 1 1 calc R . .
C41 C 0.2046(3) 0.1177(2) 0.9049(2) 0.0503(7) Uani 1 1 d . C .
C42 C 0.1492(3) 0.2255(3) 0.9194(3) 0.0638(9) Uani 1 1 d . . .
H42A H 0.1566 0.2765 0.8668 0.077 Uiso 1 1 calc R C .
H42B H 0.0724 0.2407 0.9354 0.077 Uiso 1 1 calc R . .
C43 C 0.1947(3) 0.2371(3) 0.9869(2) 0.0675(10) Uani 1 1 d . C .
H43A H 0.1525 0.3064 0.9956 0.081 Uiso 1 1 calc R . .
H43B H 0.1862 0.1866 1.0394 0.081 Uiso 1 1 calc R . .
C44 C 0.3123(3) 0.2220(3) 0.9674(2) 0.0549(8) Uani 1 1 d . . .
C45 C 0.3873(3) 0.1525(2) 1.0270(2) 0.0575(8) Uani 1 1 d . C .
H45 H 0.3649 0.1098 1.0754 0.069 Uiso 1 1 calc R . .
C46 C 0.4925(3) 0.1462(2) 1.0153(2) 0.0595(8) Uani 1 1 d . . .
H46 H 0.5392 0.1001 1.0561 0.071 Uiso 1 1 calc R C .
C47 C 0.5309(3) 0.2098(2) 0.9412(2) 0.0562(8) Uani 1 1 d . C .
C48 C 0.4618(3) 0.2708(3) 0.87796(19) 0.0544(8) Uani 1 1 d . . .
H48 H 0.4870 0.3075 0.8270 0.065 Uiso 1 1 calc R C .
C49 C 0.3534(3) 0.2773(3) 0.8905(2) 0.0554(8) Uani 1 1 d . C .
H49 H 0.3086 0.3186 0.8476 0.067 Uiso 1 1 calc R . .
C50 C 0.6411(3) 0.2114(3) 0.9337(3) 0.0789(11) Uani 1 1 d . . .
H50A H 0.6471 0.2689 0.8875 0.118 Uiso 1 1 calc R C .
H50B H 0.6959 0.1469 0.9235 0.118 Uiso 1 1 calc R . .
H50C H 0.6509 0.2195 0.9852 0.118 Uiso 1 1 calc R . .
O11 O 0.0719(2) 0.3042(2) 0.7137(2) 0.0702(7) Uani 1 1 d D . .
H11C H 0.106(4) 0.341(4) 0.707(3) 0.105 Uiso 1 1 d D . .
H11D H 0.016(3) 0.334(4) 0.691(3) 0.105 Uiso 1 1 d D . .


_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 2.0959(18) . ?
Ru1 O1 2.0999(18) . ?
Ru1 C20 2.173(3) . ?
Ru1 C19 2.199(3) . ?
Ru1 C21 2.201(3) . ?
Ru1 C18 2.202(3) . ?
Ru1 C22 2.244(3) . ?
Ru1 C23 2.257(3) . ?
Ru1 P1 2.3012(7) . ?
Ru2 O6 2.085(2) . ?
Ru2 O5 2.091(2) . ?
Ru2 C49 2.158(3) . ?
Ru2 C44 2.171(3) . ?
Ru2 C48 2.179(3) . ?
Ru2 C47 2.195(3) . ?
Ru2 C45 2.247(3) . ?
Ru2 C46 2.258(3) . ?
Ru2 P2 2.3023(8) . ?
P1 C4 1.834(3) . ?
P1 C3 1.839(3) . ?
P1 C5 1.842(3) . ?
P2 C13 1.825(4) . ?
P2 C12 1.835(3) . ?
P2 C11 1.839(4) . ?
O1 C1 1.281(3) . ?
O2 C2 1.273(3) . ?
O3 C1 1.225(3) . ?
O4 C2 1.214(3) . ?
O5 C9 1.292(4) . ?
O6 C10 1.280(4) . ?
O7 C9 1.224(4) . ?
O8 C10 1.203(4) . ?
O9 C26 1.225(3) . ?
O10 C41 1.211(4) . ?
C1 C2 1.540(4) . ?
N1 C8 1.461(5) . ?
N1 C6 1.468(5) . ?
N1 C3 1.472(4) . ?
N2 C6 1.452(5) . ?
N2 C7 1.456(5) . ?
N2 C4 1.477(4) . ?
N3 C8 1.473(5) . ?
N3 C5 1.476(4) . ?
N3 C7 1.481(5) . ?
N4 C14 1.452(5) . ?
N4 C16 1.466(6) . ?
N4 C11 1.477(5) . ?
N5 C15 1.447(6) . ?
N5 C14 1.454(5) . ?
N5 C12 1.474(4) . ?
N6 C16 1.456(7) . ?
N6 C15 1.461(6) . ?
N6 C13 1.487(5) . ?
N7 C26 1.331(4) . ?
N7 C27A 1.505(6) . ?
N7 C27B 1.507(6) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N8 C41 1.342(4) . ?
N8 C34B 1.466(6) . ?
N8 C34A 1.550(6) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C8 H8C 0.9700 . ?
C8 H8D 0.9700 . ?
C9 C10 1.533(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.491(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.406(4) . ?
C18 C23 1.426(4) . ?
C19 C20 1.421(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.413(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.432(4) . ?
C21 C24 1.500(4) . ?
C22 C23 1.391(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.533(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.506(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C27A C34A 1.530(9) . ?
C27A C28A 1.546(9) . ?
C27A H27A 0.9800 . ?
C28A C29A 1.3900 . ?
C28A C33A 1.3900 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9300 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9300 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9300 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9300 . ?
C33A H33A 0.9300 . ?
C34A C35 1.585(8) . ?
C34A H34A 0.9800 . ?
C27B C34B 1.533(9) . ?
C27B C35 1.599(8) . ?
C27B H27B 0.9800 . ?
C28B C29B 1.3900 . ?
C28B C33B 1.3900 . ?
C28B C34B 1.539(9) . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9300 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9300 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9300 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9300 . ?
C33B H33B 0.9300 . ?
C34B H34B 0.9800 . ?
C35 C36 1.376(5) . ?
C35 C40 1.377(5) . ?
C36 C37 1.356(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.366(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.385(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.353(5) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.506(4) . ?
C42 C43 1.506(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.503(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.417(5) . ?
C44 C49 1.423(5) . ?
C45 C46 1.380(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.436(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.395(5) . ?
C47 C50 1.502(5) . ?
C48 C49 1.420(5) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
O11 H11C 0.83(3) . ?
O11 H11D 0.82(3) . ?

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 77.67(7) . . ?
O2 Ru1 C20 153.99(9) . . ?
O1 Ru1 C20 127.98(9) . . ?
O2 Ru1 C19 116.43(9) . . ?
O1 Ru1 C19 165.89(10) . . ?
C20 Ru1 C19 37.92(11) . . ?
O2 Ru1 C21 158.51(10) . . ?
O1 Ru1 C21 98.74(9) . . ?
C20 Ru1 C21 37.68(10) . . ?
C19 Ru1 C21 68.45(10) . . ?
O2 Ru1 C18 91.43(9) . . ?
O1 Ru1 C18 150.13(10) . . ?
C20 Ru1 C18 68.06(11) . . ?
C19 Ru1 C18 37.25(11) . . ?
C21 Ru1 C18 81.27(11) . . ?
O2 Ru1 C22 121.07(10) . . ?
O1 Ru1 C22 94.84(9) . . ?
C20 Ru1 C22 66.69(11) . . ?
C19 Ru1 C22 78.65(11) . . ?
C21 Ru1 C22 37.59(11) . . ?
C18 Ru1 C22 66.92(11) . . ?
O2 Ru1 C23 95.10(10) . . ?
O1 Ru1 C23 115.27(10) . . ?
C20 Ru1 C23 78.40(11) . . ?
C19 Ru1 C23 66.19(11) . . ?
C21 Ru1 C23 66.97(11) . . ?
C18 Ru1 C23 37.27(11) . . ?
C22 Ru1 C23 35.99(11) . . ?
O2 Ru1 P1 89.36(6) . . ?
O1 Ru1 P1 84.99(6) . . ?
C20 Ru1 P1 88.95(8) . . ?
C19 Ru1 P1 94.13(8) . . ?
C21 Ru1 P1 111.60(8) . . ?
C18 Ru1 P1 123.05(8) . . ?
C22 Ru1 P1 148.90(8) . . ?
C23 Ru1 P1 159.74(8) . . ?
O6 Ru2 O5 78.24(8) . . ?
O6 Ru2 C49 156.30(11) . . ?
O5 Ru2 C49 125.16(11) . . ?
O6 Ru2 C44 157.28(11) . . ?
O5 Ru2 C44 95.35(10) . . ?
C49 Ru2 C44 38.37(12) . . ?
O6 Ru2 C48 118.40(11) . . ?
O5 Ru2 C48 163.35(11) . . ?
C49 Ru2 C48 38.23(13) . . ?
C44 Ru2 C48 69.40(13) . . ?
O6 Ru2 C47 92.83(11) . . ?
O5 Ru2 C47 150.82(11) . . ?
C49 Ru2 C47 68.41(13) . . ?
C44 Ru2 C47 82.19(13) . . ?
C48 Ru2 C47 37.20(13) . . ?
O6 Ru2 C45 120.57(11) . . ?
O5 Ru2 C45 93.54(10) . . ?
C49 Ru2 C45 66.55(12) . . ?
C44 Ru2 C45 37.36(13) . . ?
C48 Ru2 C45 78.46(12) . . ?
C47 Ru2 C45 66.98(13) . . ?
O6 Ru2 C46 95.68(11) . . ?
O5 Ru2 C46 114.98(11) . . ?
C49 Ru2 C46 78.44(13) . . ?
C44 Ru2 C46 67.01(14) . . ?
C48 Ru2 C46 66.18(12) . . ?
C47 Ru2 C46 37.58(12) . . ?
C45 Ru2 C46 35.69(13) . . ?
O6 Ru2 P2 88.70(7) . . ?
O5 Ru2 P2 84.49(6) . . ?
C49 Ru2 P2 89.95(9) . . ?
C44 Ru2 P2 112.59(10) . . ?
C48 Ru2 P2 95.05(9) . . ?
C47 Ru2 P2 123.42(9) . . ?
C45 Ru2 P2 149.71(10) . . ?
C46 Ru2 P2 160.53(9) . . ?
C4 P1 C3 99.14(16) . . ?
C4 P1 C5 98.94(16) . . ?
C3 P1 C5 99.50(16) . . ?
C4 P1 Ru1 119.66(11) . . ?
C3 P1 Ru1 119.86(11) . . ?
C5 P1 Ru1 115.75(11) . . ?
C13 P2 C12 99.14(19) . . ?
C13 P2 C11 99.6(2) . . ?
C12 P2 C11 98.16(17) . . ?
C13 P2 Ru2 115.26(12) . . ?
C12 P2 Ru2 120.33(11) . . ?
C11 P2 Ru2 120.24(13) . . ?
C1 O1 Ru1 115.56(17) . . ?
C2 O2 Ru1 116.06(17) . . ?
C9 O5 Ru2 115.04(18) . . ?
C10 O6 Ru2 115.93(19) . . ?
O3 C1 O1 124.1(3) . . ?
O3 C1 C2 120.6(3) . . ?
O1 C1 C2 115.4(2) . . ?
C8 N1 C6 108.9(3) . . ?
C8 N1 C3 111.0(3) . . ?
C6 N1 C3 110.7(3) . . ?
C6 N2 C7 109.9(3) . . ?
C6 N2 C4 111.7(3) . . ?
C7 N2 C4 110.8(3) . . ?
C8 N3 C5 110.8(3) . . ?
C8 N3 C7 108.3(3) . . ?
C5 N3 C7 110.6(3) . . ?
C14 N4 C16 108.6(4) . . ?
C14 N4 C11 110.3(3) . . ?
C16 N4 C11 111.7(3) . . ?
C15 N5 C14 108.8(4) . . ?
C15 N5 C12 111.4(3) . . ?
C14 N5 C12 111.0(3) . . ?
C16 N6 C15 108.9(4) . . ?
C16 N6 C13 109.4(4) . . ?
C15 N6 C13 110.9(4) . . ?
C26 N7 C27A 119.3(3) . . ?
C26 N7 C27B 121.8(3) . . ?
C26 N7 H7A 120.4 . . ?
C27A N7 H7A 120.4 . . ?
C27B N7 H7A 106.9 . . ?
C26 N7 H7B 119.1 . . ?
C27A N7 H7B 109.9 . . ?
C27B N7 H7B 119.1 . . ?
C41 N8 C34B 127.2(3) . . ?
C41 N8 C34A 115.4(3) . . ?
C41 N8 H8A 122.3 . . ?
C34B N8 H8A 101.6 . . ?
C34A N8 H8A 122.3 . . ?
C41 N8 H8B 116.4 . . ?
C34B N8 H8B 116.4 . . ?
C34A N8 H8B 116.0 . . ?
O4 C2 O2 125.7(3) . . ?
O4 C2 C1 119.2(3) . . ?
O2 C2 C1 115.1(2) . . ?
N1 C3 P1 111.0(2) . . ?
N1 C3 H3A 109.4 . . ?
P1 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
P1 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 P1 110.6(2) . . ?
N2 C4 H4A 109.5 . . ?
P1 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
P1 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N3 C5 P1 111.0(2) . . ?
N3 C5 H5A 109.4 . . ?
P1 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
P1 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 N1 114.1(3) . . ?
N2 C6 H6A 108.7 . . ?
N1 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
N1 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N2 C7 N3 114.1(3) . . ?
N2 C7 H7C 108.7 . . ?
N3 C7 H7C 108.7 . . ?
N2 C7 H7D 108.7 . . ?
N3 C7 H7D 108.7 . . ?
H7C C7 H7D 107.6 . . ?
N1 C8 N3 115.1(3) . . ?
N1 C8 H8C 108.5 . . ?
N3 C8 H8C 108.5 . . ?
N1 C8 H8D 108.5 . . ?
N3 C8 H8D 108.5 . . ?
H8C C8 H8D 107.5 . . ?
O7 C9 O5 124.1(3) . . ?
O7 C9 C10 120.4(3) . . ?
O5 C9 C10 115.5(2) . . ?
O8 C10 O6 125.4(3) . . ?
O8 C10 C9 119.4(3) . . ?
O6 C10 C9 115.2(3) . . ?
N4 C11 P2 110.7(3) . . ?
N4 C11 H11A 109.5 . . ?
P2 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
P2 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N5 C12 P2 111.0(2) . . ?
N5 C12 H12A 109.4 . . ?
P2 C12 H12A 109.4 . . ?
N5 C12 H12B 109.4 . . ?
P2 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N6 C13 P2 111.8(3) . . ?
N6 C13 H13A 109.3 . . ?
P2 C13 H13A 109.3 . . ?
N6 C13 H13B 109.3 . . ?
P2 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
N4 C14 N5 114.8(3) . . ?
N4 C14 H14A 108.6 . . ?
N5 C14 H14A 108.6 . . ?
N4 C14 H14B 108.6 . . ?
N5 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
N5 C15 N6 114.9(4) . . ?
N5 C15 H15A 108.5 . . ?
N6 C15 H15A 108.5 . . ?
N5 C15 H15B 108.5 . . ?
N6 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
N6 C16 N4 114.9(3) . . ?
N6 C16 H16A 108.5 . . ?
N4 C16 H16A 108.5 . . ?
N6 C16 H16B 108.5 . . ?
N4 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 118.5(3) . . ?
C19 C18 C17 120.4(3) . . ?
C23 C18 C17 121.1(3) . . ?
C19 C18 Ru1 71.27(16) . . ?
C23 C18 Ru1 73.45(16) . . ?
C17 C18 Ru1 126.7(2) . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 Ru1 71.48(15) . . ?
C20 C19 Ru1 70.05(15) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
Ru1 C19 H19 131.3 . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 Ru1 72.20(15) . . ?
C19 C20 Ru1 72.03(15) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
Ru1 C20 H20 129.1 . . ?
C20 C21 C22 117.2(3) . . ?
C20 C21 C24 119.1(3) . . ?
C22 C21 C24 123.6(3) . . ?
C20 C21 Ru1 70.12(15) . . ?
C22 C21 Ru1 72.85(16) . . ?
C24 C21 Ru1 130.1(2) . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 Ru1 72.50(16) . . ?
C21 C22 Ru1 69.56(15) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
Ru1 C22 H22 131.4 . . ?
C22 C23 C18 121.0(3) . . ?
C22 C23 Ru1 71.50(16) . . ?
C18 C23 Ru1 69.28(16) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
Ru1 C23 H23 133.0 . . ?
C21 C24 C25 116.8(2) . . ?
C21 C24 H24A 108.1 . . ?
C25 C24 H24A 108.1 . . ?
C21 C24 H24B 108.1 . . ?
C25 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
C26 C25 C24 113.2(2) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.8 . . ?
O9 C26 N7 122.4(3) . . ?
O9 C26 C25 122.0(3) . . ?
N7 C26 C25 115.6(2) . . ?
N7 C27A C34A 104.1(5) . . ?
N7 C27A C28A 117.5(5) . . ?
C34A C27A C28A 115.4(6) . . ?
N7 C27A H27A 106.4 . . ?
C34A C27A H27A 106.4 . . ?
C28A C27A H27A 106.4 . . ?
C29A C28A C33A 120.0 . . ?
C29A C28A C27A 117.4(7) . . ?
C33A C28A C27A 122.6(7) . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A C28A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C28A C33A H33A 120.0 . . ?
C27A C34A N8 105.2(5) . . ?
C27A C34A C35 105.1(5) . . ?
N8 C34A C35 122.4(4) . . ?
C27A C34A H34A 107.8 . . ?
N8 C34A H34A 107.8 . . ?
C35 C34A H34A 107.8 . . ?
N7 C27B C34B 107.3(5) . . ?
N7 C27B C35 123.2(5) . . ?
C34B C27B C35 104.3(5) . . ?
N7 C27B H27B 107.0 . . ?
C34B C27B H27B 107.0 . . ?
C35 C27B H27B 107.0 . . ?
C29B C28B C33B 120.0 . . ?
C29B C28B C34B 123.1(7) . . ?
C33B C28B C34B 116.9(7) . . ?
C28B C29B C30B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C33B C28B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C28B C33B H33B 120.0 . . ?
N8 C34B C27B 104.6(5) . . ?
N8 C34B C28B 118.0(5) . . ?
C27B C34B C28B 114.9(6) . . ?
N8 C34B H34B 106.2 . . ?
C27B C34B H34B 106.2 . . ?
C28B C34B H34B 106.2 . . ?
C36 C35 C40 119.3(3) . . ?
C36 C35 C34A 121.0(3) . . ?
C40 C35 C34A 114.9(4) . . ?
C36 C35 C27B 113.5(4) . . ?
C40 C35 C27B 123.1(4) . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 120.0(4) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 119.6(4) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 120.4(4) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C35 120.0(4) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
O10 C41 N8 123.3(3) . . ?
O10 C41 C42 124.2(3) . . ?
N8 C41 C42 112.5(3) . . ?
C43 C42 C41 113.0(3) . . ?
C43 C42 H42A 109.0 . . ?
C41 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C42 114.5(3) . . ?
C44 C43 H43A 108.6 . . ?
C42 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
C42 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C45 C44 C49 116.8(3) . . ?
C45 C44 C43 120.7(3) . . ?
C49 C44 C43 122.5(3) . . ?
C45 C44 Ru2 74.23(18) . . ?
C49 C44 Ru2 70.34(18) . . ?
C43 C44 Ru2 124.3(2) . . ?
C46 C45 C44 121.9(3) . . ?
C46 C45 Ru2 72.59(18) . . ?
C44 C45 Ru2 68.42(17) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
Ru2 C45 H45 133.4 . . ?
C45 C46 C47 121.0(3) . . ?
C45 C46 Ru2 71.72(19) . . ?
C47 C46 Ru2 68.86(17) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
Ru2 C46 H46 133.2 . . ?
C48 C47 C46 117.7(3) . . ?
C48 C47 C50 121.7(3) . . ?
C46 C47 C50 120.6(3) . . ?
C48 C47 Ru2 70.78(18) . . ?
C46 C47 Ru2 73.56(18) . . ?
C50 C47 Ru2 125.3(3) . . ?
C47 C48 C49 120.7(3) . . ?
C47 C48 Ru2 72.02(17) . . ?
C49 C48 Ru2 70.08(17) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
Ru2 C48 H48 131.1 . . ?
C48 C49 C44 121.2(3) . . ?
C48 C49 Ru2 71.69(18) . . ?
C44 C49 Ru2 71.29(17) . . ?
C48 C49 H49 119.4 . . ?
C44 C49 H49 119.4 . . ?
Ru2 C49 H49 130.3 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H11C O11 H11D 115(5) . . ?

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
O2 Ru1 P1 C4 100.52(14) . . . . ?
O1 Ru1 P1 C4 178.20(14) . . . . ?
C20 Ru1 P1 C4 -53.52(15) . . . . ?
C19 Ru1 P1 C4 -15.93(16) . . . . ?
C21 Ru1 P1 C4 -84.37(15) . . . . ?
C18 Ru1 P1 C4 9.24(16) . . . . ?
C22 Ru1 P1 C4 -90.7(2) . . . . ?
C23 Ru1 P1 C4 -2.6(3) . . . . ?
O2 Ru1 P1 C3 -22.01(15) . . . . ?
O1 Ru1 P1 C3 55.67(15) . . . . ?
C20 Ru1 P1 C3 -176.05(16) . . . . ?
C19 Ru1 P1 C3 -138.46(16) . . . . ?
C21 Ru1 P1 C3 153.10(16) . . . . ?
C18 Ru1 P1 C3 -113.30(17) . . . . ?
C22 Ru1 P1 C3 146.7(2) . . . . ?
C23 Ru1 P1 C3 -125.1(3) . . . . ?
O2 Ru1 P1 C5 -141.23(14) . . . . ?
O1 Ru1 P1 C5 -63.55(14) . . . . ?
C20 Ru1 P1 C5 64.73(15) . . . . ?
C19 Ru1 P1 C5 102.32(15) . . . . ?
C21 Ru1 P1 C5 33.88(16) . . . . ?
C18 Ru1 P1 C5 127.48(16) . . . . ?
C22 Ru1 P1 C5 27.5(2) . . . . ?
C23 Ru1 P1 C5 115.7(3) . . . . ?
O6 Ru2 P2 C13 -139.3(2) . . . . ?
O5 Ru2 P2 C13 -61.0(2) . . . . ?
C49 Ru2 P2 C13 64.4(2) . . . . ?
C44 Ru2 P2 C13 32.5(2) . . . . ?
C48 Ru2 P2 C13 102.3(2) . . . . ?
C47 Ru2 P2 C13 128.2(2) . . . . ?
C45 Ru2 P2 C13 26.6(3) . . . . ?
C46 Ru2 P2 C13 117.3(4) . . . . ?
O6 Ru2 P2 C12 102.06(16) . . . . ?
O5 Ru2 P2 C12 -179.63(16) . . . . ?
C49 Ru2 P2 C12 -54.27(18) . . . . ?
C44 Ru2 P2 C12 -86.11(18) . . . . ?
C48 Ru2 P2 C12 -16.34(18) . . . . ?
C47 Ru2 P2 C12 9.53(19) . . . . ?
C45 Ru2 P2 C12 -92.1(2) . . . . ?
C46 Ru2 P2 C12 -1.4(3) . . . . ?
O6 Ru2 P2 C11 -20.04(17) . . . . ?
O5 Ru2 P2 C11 58.27(17) . . . . ?
C49 Ru2 P2 C11 -176.38(19) . . . . ?
C44 Ru2 P2 C11 151.79(19) . . . . ?
C48 Ru2 P2 C11 -138.44(19) . . . . ?
C47 Ru2 P2 C11 -112.6(2) . . . . ?
C45 Ru2 P2 C11 145.8(2) . . . . ?
C46 Ru2 P2 C11 -123.5(3) . . . . ?
O2 Ru1 O1 C1 -1.7(2) . . . . ?
C20 Ru1 O1 C1 -176.9(2) . . . . ?
C19 Ru1 O1 C1 -179.2(4) . . . . ?
C21 Ru1 O1 C1 156.7(2) . . . . ?
C18 Ru1 O1 C1 69.1(3) . . . . ?
C22 Ru1 O1 C1 119.1(2) . . . . ?
C23 Ru1 O1 C1 88.2(2) . . . . ?
P1 Ru1 O1 C1 -92.1(2) . . . . ?
O1 Ru1 O2 C2 3.9(2) . . . . ?
C20 Ru1 O2 C2 175.2(2) . . . . ?
C19 Ru1 O2 C2 -176.8(2) . . . . ?
C21 Ru1 O2 C2 -78.6(3) . . . . ?
C18 Ru1 O2 C2 -148.1(2) . . . . ?
C22 Ru1 O2 C2 -84.4(2) . . . . ?
C23 Ru1 O2 C2 -110.9(2) . . . . ?
P1 Ru1 O2 C2 88.9(2) . . . . ?
O6 Ru2 O5 C9 -2.1(2) . . . . ?
C49 Ru2 O5 C9 -177.9(2) . . . . ?
C44 Ru2 O5 C9 155.9(2) . . . . ?
C48 Ru2 O5 C9 178.9(3) . . . . ?
C47 Ru2 O5 C9 72.3(3) . . . . ?
C45 Ru2 O5 C9 118.4(2) . . . . ?
C46 Ru2 O5 C9 88.8(2) . . . . ?
P2 Ru2 O5 C9 -91.9(2) . . . . ?
O5 Ru2 O6 C10 1.9(2) . . . . ?
C49 Ru2 O6 C10 173.4(3) . . . . ?
C44 Ru2 O6 C10 -73.6(4) . . . . ?
C48 Ru2 O6 C10 -178.4(2) . . . . ?
C47 Ru2 O6 C10 -150.1(2) . . . . ?
C45 Ru2 O6 C10 -85.3(2) . . . . ?
C46 Ru2 O6 C10 -112.5(2) . . . . ?
P2 Ru2 O6 C10 86.5(2) . . . . ?
Ru1 O1 C1 O3 -179.6(3) . . . . ?
Ru1 O1 C1 C2 -0.3(3) . . . . ?
Ru1 O2 C2 O4 174.3(3) . . . . ?
Ru1 O2 C2 C1 -5.1(3) . . . . ?
O3 C1 C2 O4 3.5(5) . . . . ?
O1 C1 C2 O4 -175.8(3) . . . . ?
O3 C1 C2 O2 -177.0(3) . . . . ?
O1 C1 C2 O2 3.7(4) . . . . ?
C8 N1 C3 P1 60.3(4) . . . . ?
C6 N1 C3 P1 -60.8(3) . . . . ?
C4 P1 C3 N1 50.6(3) . . . . ?
C5 P1 C3 N1 -50.1(3) . . . . ?
Ru1 P1 C3 N1 -177.26(19) . . . . ?
C6 N2 C4 P1 60.7(3) . . . . ?
C7 N2 C4 P1 -62.1(3) . . . . ?
C3 P1 C4 N2 -50.0(3) . . . . ?
C5 P1 C4 N2 51.3(3) . . . . ?
Ru1 P1 C4 N2 177.82(19) . . . . ?
C8 N3 C5 P1 -59.7(3) . . . . ?
C7 N3 C5 P1 60.4(3) . . . . ?
C4 P1 C5 N3 -50.9(3) . . . . ?
C3 P1 C5 N3 50.0(3) . . . . ?
Ru1 P1 C5 N3 179.9(2) . . . . ?
C7 N2 C6 N1 54.9(4) . . . . ?
C4 N2 C6 N1 -68.5(4) . . . . ?
C8 N1 C6 N2 -54.0(4) . . . . ?
C3 N1 C6 N2 68.3(4) . . . . ?
C6 N2 C7 N3 -54.7(4) . . . . ?
C4 N2 C7 N3 69.1(4) . . . . ?
C8 N3 C7 N2 53.4(4) . . . . ?
C5 N3 C7 N2 -68.2(4) . . . . ?
C6 N1 C8 N3 53.9(4) . . . . ?
C3 N1 C8 N3 -68.2(4) . . . . ?
C5 N3 C8 N1 67.9(4) . . . . ?
C7 N3 C8 N1 -53.5(4) . . . . ?
Ru2 O5 C9 O7 -178.0(3) . . . . ?
Ru2 O5 C9 C10 2.0(3) . . . . ?
Ru2 O6 C10 O8 178.1(3) . . . . ?
Ru2 O6 C10 C9 -1.4(3) . . . . ?
O7 C9 C10 O8 0.1(5) . . . . ?
O5 C9 C10 O8 -179.9(3) . . . . ?
O7 C9 C10 O6 179.6(3) . . . . ?
O5 C9 C10 O6 -0.4(4) . . . . ?
C14 N4 C11 P2 -62.0(4) . . . . ?
C16 N4 C11 P2 58.9(4) . . . . ?
C13 P2 C11 N4 -48.8(3) . . . . ?
C12 P2 C11 N4 52.0(3) . . . . ?
Ru2 P2 C11 N4 -175.6(2) . . . . ?
C15 N5 C12 P2 -60.7(4) . . . . ?
C14 N5 C12 P2 60.7(4) . . . . ?
C13 P2 C12 N5 49.9(3) . . . . ?
C11 P2 C12 N5 -51.3(3) . . . . ?
Ru2 P2 C12 N5 176.4(2) . . . . ?
C16 N6 C13 P2 -61.0(5) . . . . ?
C15 N6 C13 P2 59.1(5) . . . . ?
C12 P2 C13 N6 -49.4(4) . . . . ?
C11 P2 C13 N6 50.5(4) . . . . ?
Ru2 P2 C13 N6 -179.3(3) . . . . ?
C16 N4 C14 N5 -54.1(4) . . . . ?
C11 N4 C14 N5 68.6(5) . . . . ?
C15 N5 C14 N4 54.9(4) . . . . ?
C12 N5 C14 N4 -68.0(4) . . . . ?
C14 N5 C15 N6 -54.3(5) . . . . ?
C12 N5 C15 N6 68.4(5) . . . . ?
C16 N6 C15 N5 53.4(5) . . . . ?
C13 N6 C15 N5 -67.0(5) . . . . ?
C15 N6 C16 N4 -52.7(5) . . . . ?
C13 N6 C16 N4 68.6(5) . . . . ?
C14 N4 C16 N6 53.1(5) . . . . ?
C11 N4 C16 N6 -68.8(5) . . . . ?
O2 Ru1 C18 C19 -134.65(17) . . . . ?
O1 Ru1 C18 C19 158.03(17) . . . . ?
C20 Ru1 C18 C19 28.92(17) . . . . ?
C21 Ru1 C18 C19 65.66(17) . . . . ?
C22 Ru1 C18 C19 101.95(19) . . . . ?
C23 Ru1 C18 C19 128.8(3) . . . . ?
P1 Ru1 C18 C19 -44.48(19) . . . . ?
O2 Ru1 C18 C23 96.55(17) . . . . ?
O1 Ru1 C18 C23 29.2(3) . . . . ?
C20 Ru1 C18 C23 -99.87(19) . . . . ?
C19 Ru1 C18 C23 -128.8(3) . . . . ?
C21 Ru1 C18 C23 -63.14(18) . . . . ?
C22 Ru1 C18 C23 -26.85(17) . . . . ?
P1 Ru1 C18 C23 -173.28(14) . . . . ?
O2 Ru1 C18 C17 -20.3(3) . . . . ?
O1 Ru1 C18 C17 -87.6(3) . . . . ?
C20 Ru1 C18 C17 143.3(3) . . . . ?
C19 Ru1 C18 C17 114.4(4) . . . . ?
C21 Ru1 C18 C17 -180.0(3) . . . . ?
C22 Ru1 C18 C17 -143.7(3) . . . . ?
C23 Ru1 C18 C17 -116.8(4) . . . . ?
P1 Ru1 C18 C17 69.9(3) . . . . ?
C23 C18 C19 C20 5.8(4) . . . . ?
C17 C18 C19 C20 -174.6(3) . . . . ?
Ru1 C18 C19 C20 -52.4(2) . . . . ?
C23 C18 C19 Ru1 58.2(2) . . . . ?
C17 C18 C19 Ru1 -122.2(3) . . . . ?
O2 Ru1 C19 C18 52.58(19) . . . . ?
O1 Ru1 C19 C18 -130.2(4) . . . . ?
C20 Ru1 C19 C18 -133.1(3) . . . . ?
C21 Ru1 C19 C18 -104.47(19) . . . . ?
C22 Ru1 C19 C18 -66.63(17) . . . . ?
C23 Ru1 C19 C18 -31.06(17) . . . . ?
P1 Ru1 C19 C18 143.92(16) . . . . ?
O2 Ru1 C19 C20 -174.30(16) . . . . ?
O1 Ru1 C19 C20 2.9(5) . . . . ?
C21 Ru1 C19 C20 28.65(17) . . . . ?
C18 Ru1 C19 C20 133.1(3) . . . . ?
C22 Ru1 C19 C20 66.49(18) . . . . ?
C23 Ru1 C19 C20 102.06(19) . . . . ?
P1 Ru1 C19 C20 -82.96(16) . . . . ?
C18 C19 C20 C21 -1.6(4) . . . . ?
Ru1 C19 C20 C21 -54.7(2) . . . . ?
C18 C19 C20 Ru1 53.1(2) . . . . ?
O2 Ru1 C20 C21 144.9(2) . . . . ?
O1 Ru1 C20 C21 -45.9(2) . . . . ?
C19 Ru1 C20 C21 133.2(3) . . . . ?
C18 Ru1 C20 C21 104.72(19) . . . . ?
C22 Ru1 C20 C21 31.38(17) . . . . ?
C23 Ru1 C20 C21 67.19(18) . . . . ?
P1 Ru1 C20 C21 -128.74(17) . . . . ?
O2 Ru1 C20 C19 11.7(3) . . . . ?
O1 Ru1 C20 C19 -179.09(15) . . . . ?
C21 Ru1 C20 C19 -133.2(3) . . . . ?
C18 Ru1 C20 C19 -28.45(17) . . . . ?
C22 Ru1 C20 C19 -101.79(19) . . . . ?
C23 Ru1 C20 C19 -65.97(18) . . . . ?
P1 Ru1 C20 C19 98.09(17) . . . . ?
C19 C20 C21 C22 -2.8(4) . . . . ?
Ru1 C20 C21 C22 -57.4(2) . . . . ?
C19 C20 C21 C24 -179.7(3) . . . . ?
Ru1 C20 C21 C24 125.6(2) . . . . ?
C19 C20 C21 Ru1 54.6(2) . . . . ?
O2 Ru1 C21 C20 -136.5(2) . . . . ?
O1 Ru1 C21 C20 145.04(17) . . . . ?
C19 Ru1 C21 C20 -28.81(18) . . . . ?
C18 Ru1 C21 C20 -65.18(18) . . . . ?
C22 Ru1 C21 C20 -128.4(3) . . . . ?
C23 Ru1 C21 C20 -101.13(19) . . . . ?
P1 Ru1 C21 C20 57.00(18) . . . . ?
O2 Ru1 C21 C22 -8.1(3) . . . . ?
O1 Ru1 C21 C22 -86.58(17) . . . . ?
C20 Ru1 C21 C22 128.4(3) . . . . ?
C19 Ru1 C21 C22 99.56(19) . . . . ?
C18 Ru1 C21 C22 63.20(17) . . . . ?
C23 Ru1 C21 C22 27.25(16) . . . . ?
P1 Ru1 C21 C22 -174.62(14) . . . . ?
O2 Ru1 C21 C24 111.8(3) . . . . ?
O1 Ru1 C21 C24 33.3(3) . . . . ?
C20 Ru1 C21 C24 -111.8(3) . . . . ?
C19 Ru1 C21 C24 -140.6(3) . . . . ?
C18 Ru1 C21 C24 -177.0(3) . . . . ?
C22 Ru1 C21 C24 119.8(3) . . . . ?
C23 Ru1 C21 C24 147.1(3) . . . . ?
P1 Ru1 C21 C24 -54.8(3) . . . . ?
C20 C21 C22 C23 2.9(4) . . . . ?
C24 C21 C22 C23 179.7(3) . . . . ?
Ru1 C21 C22 C23 -53.1(2) . . . . ?
C20 C21 C22 Ru1 56.0(2) . . . . ?
C24 C21 C22 Ru1 -127.2(3) . . . . ?
O2 Ru1 C22 C23 -49.2(2) . . . . ?
O1 Ru1 C22 C23 -127.76(17) . . . . ?
C20 Ru1 C22 C23 102.75(19) . . . . ?
C19 Ru1 C22 C23 64.90(18) . . . . ?
C21 Ru1 C22 C23 134.2(3) . . . . ?
C18 Ru1 C22 C23 27.74(17) . . . . ?
P1 Ru1 C22 C23 143.91(15) . . . . ?
O2 Ru1 C22 C21 176.56(14) . . . . ?
O1 Ru1 C22 C21 98.04(16) . . . . ?
C20 Ru1 C22 C21 -31.45(16) . . . . ?
C19 Ru1 C22 C21 -69.30(17) . . . . ?
C18 Ru1 C22 C21 -106.46(18) . . . . ?
C23 Ru1 C22 C21 -134.2(3) . . . . ?
P1 Ru1 C22 C21 9.7(3) . . . . ?
C21 C22 C23 C18 1.3(4) . . . . ?
Ru1 C22 C23 C18 -50.5(2) . . . . ?
C21 C22 C23 Ru1 51.8(2) . . . . ?
C19 C18 C23 C22 -5.7(4) . . . . ?
C17 C18 C23 C22 174.8(3) . . . . ?
Ru1 C18 C23 C22 51.5(2) . . . . ?
C19 C18 C23 Ru1 -57.1(2) . . . . ?
C17 C18 C23 Ru1 123.3(3) . . . . ?
O2 Ru1 C23 C22 139.35(17) . . . . ?
O1 Ru1 C23 C22 60.59(19) . . . . ?
C20 Ru1 C23 C22 -66.13(18) . . . . ?
C19 Ru1 C23 C22 -103.97(19) . . . . ?
C21 Ru1 C23 C22 -28.37(17) . . . . ?
C18 Ru1 C23 C22 -135.0(3) . . . . ?
P1 Ru1 C23 C22 -118.6(2) . . . . ?
O2 Ru1 C23 C18 -85.64(17) . . . . ?
O1 Ru1 C23 C18 -164.40(16) . . . . ?
C20 Ru1 C23 C18 68.88(18) . . . . ?
C19 Ru1 C23 C18 31.04(17) . . . . ?
C21 Ru1 C23 C18 106.64(19) . . . . ?
C22 Ru1 C23 C18 135.0(3) . . . . ?
P1 Ru1 C23 C18 16.4(3) . . . . ?
C20 C21 C24 C25 -137.4(3) . . . . ?
C22 C21 C24 C25 45.8(4) . . . . ?
Ru1 C21 C24 C25 -49.7(4) . . . . ?
C21 C24 C25 C26 -73.7(3) . . . . ?
C27A N7 C26 O9 -20.0(6) . . . . ?
C27B N7 C26 O9 20.7(6) . . . . ?
C27A N7 C26 C25 159.5(4) . . . . ?
C27B N7 C26 C25 -159.9(4) . . . . ?
C24 C25 C26 O9 -40.7(4) . . . . ?
C24 C25 C26 N7 139.8(3) . . . . ?
C26 N7 C27A C34A 142.8(4) . . . . ?
C27B N7 C27A C34A 38.2(5) . . . . ?
C26 N7 C27A C28A -88.2(6) . . . . ?
C27B N7 C27A C28A 167.2(9) . . . . ?
N7 C27A C28A C29A 61.6(7) . . . . ?
C34A C27A C28A C29A -175.1(5) . . . . ?
N7 C27A C28A C33A -119.6(6) . . . . ?
C34A C27A C28A C33A 3.8(8) . . . . ?
C33A C28A C29A C30A 0.0 . . . . ?
C27A C28A C29A C30A 178.9(7) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C28A 0.0 . . . . ?
C29A C28A C33A C32A 0.0 . . . . ?
C27A C28A C33A C32A -178.8(7) . . . . ?
N7 C27A C34A N8 71.9(5) . . . . ?
C28A C27A C34A N8 -58.3(6) . . . . ?
N7 C27A C34A C35 -58.5(5) . . . . ?
C28A C27A C34A C35 171.3(4) . . . . ?
C41 N8 C34A C27A 165.1(4) . . . . ?
C34B N8 C34A C27A 45.9(6) . . . . ?
C41 N8 C34A C35 -75.4(5) . . . . ?
C34B N8 C34A C35 165.4(9) . . . . ?
C26 N7 C27B C34B -144.6(4) . . . . ?
C27A N7 C27B C34B -47.8(6) . . . . ?
C26 N7 C27B C35 94.5(5) . . . . ?
C27A N7 C27B C35 -168.8(9) . . . . ?
C33B C28B C29B C30B 0.0 . . . . ?
C34B C28B C29B C30B -179.8(8) . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C31B C32B C33B C28B 0.0 . . . . ?
C29B C28B C33B C32B 0.0 . . . . ?
C34B C28B C33B C32B 179.9(7) . . . . ?
C41 N8 C34B C27B -122.9(5) . . . . ?
C34A N8 C34B C27B -41.2(5) . . . . ?
C41 N8 C34B C28B 108.0(6) . . . . ?
C34A N8 C34B C28B -170.3(9) . . . . ?
N7 C27B C34B N8 -71.5(6) . . . . ?
C35 C27B C34B N8 60.7(5) . . . . ?
N7 C27B C34B C28B 59.5(6) . . . . ?
C35 C27B C34B C28B -168.4(4) . . . . ?
C29B C28B C34B N8 128.8(6) . . . . ?
C33B C28B C34B N8 -51.0(7) . . . . ?
C29B C28B C34B C27B 4.7(8) . . . . ?
C33B C28B C34B C27B -175.1(6) . . . . ?
C27A C34A C35 C36 -87.6(5) . . . . ?
N8 C34A C35 C36 152.9(4) . . . . ?
C27A C34A C35 C40 117.2(5) . . . . ?
N8 C34A C35 C40 -2.3(7) . . . . ?
C27A C34A C35 C27B 4.5(4) . . . . ?
N8 C34A C35 C27B -115.0(6) . . . . ?
N7 C27B C35 C36 -128.3(5) . . . . ?
C34B C27B C35 C36 109.4(5) . . . . ?
N7 C27B C35 C40 28.9(7) . . . . ?
C34B C27B C35 C40 -93.4(5) . . . . ?
N7 C27B C35 C34A 120.8(6) . . . . ?
C34B C27B C35 C34A -1.5(4) . . . . ?
C40 C35 C36 C37 -0.9(7) . . . . ?
C34A C35 C36 C37 -155.1(4) . . . . ?
C27B C35 C36 C37 157.2(4) . . . . ?
C35 C36 C37 C38 0.1(6) . . . . ?
C36 C37 C38 C39 0.4(7) . . . . ?
C37 C38 C39 C40 0.0(7) . . . . ?
C38 C39 C40 C35 -0.8(7) . . . . ?
C36 C35 C40 C39 1.3(7) . . . . ?
C34A C35 C40 C39 157.0(4) . . . . ?
C27B C35 C40 C39 -154.6(5) . . . . ?
C34B N8 C41 O10 20.1(7) . . . . ?
C34A N8 C41 O10 -19.0(6) . . . . ?
C34B N8 C41 C42 -159.6(5) . . . . ?
C34A N8 C41 C42 161.4(4) . . . . ?
O10 C41 C42 C43 15.5(5) . . . . ?
N8 C41 C42 C43 -164.9(3) . . . . ?
C41 C42 C43 C44 62.2(4) . . . . ?
C42 C43 C44 C45 -129.2(3) . . . . ?
C42 C43 C44 C49 52.3(4) . . . . ?
C42 C43 C44 Ru2 139.5(3) . . . . ?
O6 Ru2 C44 C45 -16.6(4) . . . . ?
O5 Ru2 C44 C45 -88.8(2) . . . . ?
C49 Ru2 C44 C45 126.7(3) . . . . ?
C48 Ru2 C44 C45 98.1(2) . . . . ?
C47 Ru2 C44 C45 61.9(2) . . . . ?
C46 Ru2 C44 C45 26.08(19) . . . . ?
P2 Ru2 C44 C45 -175.06(17) . . . . ?
O6 Ru2 C44 C49 -143.4(3) . . . . ?
O5 Ru2 C44 C49 144.4(2) . . . . ?
C48 Ru2 C44 C49 -28.7(2) . . . . ?
C47 Ru2 C44 C49 -64.8(2) . . . . ?
C45 Ru2 C44 C49 -126.7(3) . . . . ?
C46 Ru2 C44 C49 -100.7(2) . . . . ?
P2 Ru2 C44 C49 58.2(2) . . . . ?
O6 Ru2 C44 C43 100.0(4) . . . . ?
O5 Ru2 C44 C43 27.9(3) . . . . ?
C49 Ru2 C44 C43 -116.6(4) . . . . ?
C48 Ru2 C44 C43 -145.3(3) . . . . ?
C47 Ru2 C44 C43 178.6(3) . . . . ?
C45 Ru2 C44 C43 116.7(4) . . . . ?
C46 Ru2 C44 C43 142.8(3) . . . . ?
P2 Ru2 C44 C43 -58.4(3) . . . . ?
C49 C44 C45 C46 6.5(4) . . . . ?
C43 C44 C45 C46 -172.1(3) . . . . ?
Ru2 C44 C45 C46 -51.3(3) . . . . ?
C49 C44 C45 Ru2 57.7(2) . . . . ?
C43 C44 C45 Ru2 -120.9(3) . . . . ?
O6 Ru2 C45 C46 -51.3(2) . . . . ?
O5 Ru2 C45 C46 -129.7(2) . . . . ?
C49 Ru2 C45 C46 103.3(2) . . . . ?
C44 Ru2 C45 C46 136.1(3) . . . . ?
C48 Ru2 C45 C46 65.0(2) . . . . ?
C47 Ru2 C45 C46 27.8(2) . . . . ?
P2 Ru2 C45 C46 145.16(19) . . . . ?
O6 Ru2 C45 C44 172.62(17) . . . . ?
O5 Ru2 C45 C44 94.2(2) . . . . ?
C49 Ru2 C45 C44 -32.8(2) . . . . ?
C48 Ru2 C45 C44 -71.1(2) . . . . ?
C47 Ru2 C45 C44 -108.3(2) . . . . ?
C46 Ru2 C45 C44 -136.1(3) . . . . ?
P2 Ru2 C45 C44 9.1(3) . . . . ?
C44 C45 C46 C47 -0.6(5) . . . . ?
Ru2 C45 C46 C47 -50.1(3) . . . . ?
C44 C45 C46 Ru2 49.5(3) . . . . ?
O6 Ru2 C46 C45 137.5(2) . . . . ?
O5 Ru2 C46 C45 57.9(2) . . . . ?
C49 Ru2 C46 C45 -65.7(2) . . . . ?
C44 Ru2 C46 C45 -27.2(2) . . . . ?
C48 Ru2 C46 C45 -103.9(2) . . . . ?
C47 Ru2 C46 C45 -135.2(3) . . . . ?
P2 Ru2 C46 C45 -120.2(3) . . . . ?
O6 Ru2 C46 C47 -87.2(2) . . . . ?
O5 Ru2 C46 C47 -166.90(19) . . . . ?
C49 Ru2 C46 C47 69.5(2) . . . . ?
C44 Ru2 C46 C47 108.0(2) . . . . ?
C48 Ru2 C46 C47 31.3(2) . . . . ?
C45 Ru2 C46 C47 135.2(3) . . . . ?
P2 Ru2 C46 C47 15.0(4) . . . . ?
C45 C46 C47 C48 -5.8(5) . . . . ?
Ru2 C46 C47 C48 -57.1(2) . . . . ?
C45 C46 C47 C50 173.0(3) . . . . ?
Ru2 C46 C47 C50 121.7(3) . . . . ?
C45 C46 C47 Ru2 51.3(3) . . . . ?
O6 Ru2 C47 C48 -136.3(2) . . . . ?
O5 Ru2 C47 C48 153.0(2) . . . . ?
C49 Ru2 C47 C48 28.8(2) . . . . ?
C44 Ru2 C47 C48 66.0(2) . . . . ?
C45 Ru2 C47 C48 101.6(2) . . . . ?
C46 Ru2 C47 C48 128.1(3) . . . . ?
P2 Ru2 C47 C48 -46.0(2) . . . . ?
O6 Ru2 C47 C46 95.6(2) . . . . ?
O5 Ru2 C47 C46 24.9(4) . . . . ?
C49 Ru2 C47 C46 -99.3(2) . . . . ?
C44 Ru2 C47 C46 -62.1(2) . . . . ?
C48 Ru2 C47 C46 -128.1(3) . . . . ?
C45 Ru2 C47 C46 -26.5(2) . . . . ?
P2 Ru2 C47 C46 -174.05(17) . . . . ?
O6 Ru2 C47 C50 -20.5(3) . . . . ?
O5 Ru2 C47 C50 -91.2(4) . . . . ?
C49 Ru2 C47 C50 144.6(3) . . . . ?
C44 Ru2 C47 C50 -178.2(3) . . . . ?
C48 Ru2 C47 C50 115.8(4) . . . . ?
C45 Ru2 C47 C50 -142.7(3) . . . . ?
C46 Ru2 C47 C50 -116.1(4) . . . . ?
P2 Ru2 C47 C50 69.8(3) . . . . ?
C46 C47 C48 C49 6.1(4) . . . . ?
C50 C47 C48 C49 -172.7(3) . . . . ?
Ru2 C47 C48 C49 -52.4(3) . . . . ?
C46 C47 C48 Ru2 58.5(3) . . . . ?
C50 C47 C48 Ru2 -120.3(3) . . . . ?
O6 Ru2 C48 C47 51.7(2) . . . . ?
O5 Ru2 C48 C47 -129.4(4) . . . . ?
C49 Ru2 C48 C47 -133.6(3) . . . . ?
C44 Ru2 C48 C47 -104.8(2) . . . . ?
C45 Ru2 C48 C47 -67.0(2) . . . . ?
C46 Ru2 C48 C47 -31.7(2) . . . . ?
P2 Ru2 C48 C47 142.95(19) . . . . ?
O6 Ru2 C48 C49 -174.73(17) . . . . ?
O5 Ru2 C48 C49 4.2(5) . . . . ?
C44 Ru2 C48 C49 28.78(19) . . . . ?
C47 Ru2 C48 C49 133.6(3) . . . . ?
C45 Ru2 C48 C49 66.6(2) . . . . ?
C46 Ru2 C48 C49 101.9(2) . . . . ?
P2 Ru2 C48 C49 -83.48(18) . . . . ?
C47 C48 C49 C44 -0.2(5) . . . . ?
Ru2 C48 C49 C44 -53.5(3) . . . . ?
C47 C48 C49 Ru2 53.3(3) . . . . ?
C45 C44 C49 C48 -6.1(4) . . . . ?
C43 C44 C49 C48 172.5(3) . . . . ?
Ru2 C44 C49 C48 53.7(3) . . . . ?
C45 C44 C49 Ru2 -59.7(2) . . . . ?
C43 C44 C49 Ru2 118.8(3) . . . . ?
O6 Ru2 C49 C48 11.6(4) . . . . ?
O5 Ru2 C49 C48 -178.54(16) . . . . ?
C44 Ru2 C49 C48 -133.4(3) . . . . ?
C47 Ru2 C49 C48 -28.10(19) . . . . ?
C45 Ru2 C49 C48 -101.4(2) . . . . ?
C46 Ru2 C49 C48 -66.0(2) . . . . ?
P2 Ru2 C49 C48 98.24(18) . . . . ?
O6 Ru2 C49 C44 145.0(3) . . . . ?
O5 Ru2 C49 C44 -45.1(2) . . . . ?
C48 Ru2 C49 C44 133.4(3) . . . . ?
C47 Ru2 C49 C44 105.3(2) . . . . ?
C45 Ru2 C49 C44 32.0(2) . . . . ?
C46 Ru2 C49 C44 67.4(2) . . . . ?
P2 Ru2 C49 C44 -128.31(19) . . . . ?

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
N7 H7B O11 0.86 2.13 2.982(4) 169 .
N8 H8B O11 0.86 2.01 2.854(4) 165 .
O11 H11C O3 0.83(3) 1.99(4) 2.783(3) 161(5) .
O11 H11D N3 0.82(3) 1.97(3) 2.773(4) 165(5) 2_566

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        73.41
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.056

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 398 112 ' '
2 0.130 0.766 0.080 15 1 ' '
3 0.869 0.234 0.920 14 1 ' '
_platon_squeeze_details          ?


_database_code_depnum_ccdc_archive 'CCDC 978404'
