# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Keisham Singh'
_publ_contact_author_address     
;
Dona Paula
Panjim
Goa
India
403004
;

_publ_contact_author_email       keisham@nio.org
loop_
_publ_author_name
K.Singh
V.Svitlyk
Yu.Mozharivskyj

# Attachment '- kss-4_corrected.cif'

data_kss-4
_database_code_depnum_ccdc_archive 'CCDC 777765'
#TrackingRef '- kss-4_corrected.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H28 N3 O6 Ru'
_chemical_formula_weight         519.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.5202(10)
_cell_length_b                   11.2899(12)
_cell_length_c                   12.7502(14)
_cell_angle_alpha                95.894(9)
_cell_angle_beta                 102.640(9)
_cell_angle_gamma                109.373(9)
_cell_volume                     1108.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5995
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      29.30

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2815
_exptl_crystal_size_mid          0.2134
_exptl_crystal_size_min          0.1821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             534
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8502
_exptl_absorpt_correction_T_max  0.9529
_exptl_absorpt_process_details   X-red

_exptl_special_details           
;
A numerical absorption correction was based on
the crystal shape that was originally derived from
the optical face indexing but later optimized
against equivalent reflections using STOE X-Shape
software (STOE & Cie GmbH, 2004).
The centrosymmetric spacegroup was choosen based on E statistics,
refinement convergence and the quality of the refined structure.
The Rint higher than 0.1 originates from the weak
reflections at high 2theta angles.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDSII'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21097
_diffrn_reflns_av_R_equivalents  0.1771
_diffrn_reflns_av_sigmaI/netI    0.3413
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         29.30
_reflns_number_total             5995
_reflns_number_gt                2164
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       X-Area
_computing_cell_refinement       X-Area
_computing_data_reduction        X-Red32
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5995
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   0.664
_refine_ls_restrained_S_all      0.664
_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 0.75388(7) 0.83596(5) 0.58068(5) 0.03005(16) Uani 1 1 d . . .
N32 N 0.8372(6) 0.9987(4) 0.7047(4) 0.0359(14) Uani 1 1 d . . .
N33 N 0.9401(7) 1.1122(5) 0.7007(5) 0.0556(16) Uani 1 1 d . . .
O37 O 0.7853(6) 1.0328(5) 1.0088(4) 0.0763(17) Uani 1 1 d . . .
N31 N 0.8019(7) 0.9885(5) 0.7983(5) 0.0645(18) Uani 1 1 d . . .
O36 O 0.9271(9) 1.2395(5) 1.0287(5) 0.120(2) Uani 1 1 d . . .
C34 C 0.9691(8) 1.1854(6) 0.7987(6) 0.0531(19) Uani 1 1 d . . .
C35 C 0.8791(9) 1.1066(6) 0.8611(6) 0.0561(19) Uani 1 1 d . . .
C11 C 0.7279(5) 0.6507(4) 0.6214(5) 0.0444(18) Uani 1 1 d G . .
C12 C 0.7048(6) 0.6412(3) 0.5091(5) 0.049(2) Uani 1 1 d G . .
C13 C 0.5830(7) 0.6819(4) 0.4479(3) 0.052(2) Uani 1 1 d G . .
C14 C 0.4843(5) 0.7321(4) 0.4990(5) 0.055(2) Uani 1 1 d G . .
C15 C 0.5075(5) 0.7415(4) 0.6113(5) 0.050(2) Uani 1 1 d G . .
C16 C 0.6293(6) 0.7008(4) 0.6725(3) 0.053(2) Uani 1 1 d G . .
C36 C 0.8667(10) 1.1327(8) 0.9745(7) 0.071(2) Uani 1 1 d . . .
C26 C 0.6486(9) 0.7050(7) 0.7960(7) 0.077(3) Uani 1 1 d . . .
H26A H 0.6756 0.7911 0.8319 0.115 Uiso 1 1 calc R . .
H26B H 0.7398 0.6762 0.8262 0.115 Uiso 1 1 calc R . .
H26C H 0.5422 0.6504 0.8068 0.115 Uiso 1 1 calc R . .
C39 C 0.6454(11) 0.9289(8) 1.1309(7) 0.106(3) Uani 1 1 d . . .
H39A H 0.5292 0.9254 1.1040 0.159 Uiso 1 1 calc R . .
H39B H 0.6663 0.9213 1.2066 0.159 Uiso 1 1 calc R . .
H39C H 0.6611 0.8600 1.0892 0.159 Uiso 1 1 calc R . .
C22 C 0.8169(9) 0.5889(6) 0.4553(7) 0.088(3) Uani 1 1 d . . .
H22A H 0.7520 0.5432 0.3826 0.132 Uiso 1 1 calc R . .
H22B H 0.8528 0.5322 0.4975 0.132 Uiso 1 1 calc R . .
H22C H 0.9168 0.6584 0.4520 0.132 Uiso 1 1 calc R . .
C38 C 0.7677(11) 1.0522(8) 1.1201(7) 0.090(3) Uani 1 1 d . . .
H38A H 0.7231 1.1198 1.1312 0.108 Uiso 1 1 calc R . .
H38B H 0.8785 1.0750 1.1734 0.108 Uiso 1 1 calc R . .
C23 C 0.5589(10) 0.6774(7) 0.3253(6) 0.095(3) Uani 1 1 d . . .
H23A H 0.5494 0.7557 0.3075 0.142 Uiso 1 1 calc R . .
H23B H 0.4557 0.6068 0.2857 0.142 Uiso 1 1 calc R . .
H23C H 0.6566 0.6667 0.3055 0.142 Uiso 1 1 calc R . .
C24 C 0.3639(8) 0.7916(6) 0.4366(7) 0.086(3) Uani 1 1 d . . .
H24A H 0.2470 0.7318 0.4173 0.130 Uiso 1 1 calc R . .
H24B H 0.3964 0.8123 0.3714 0.130 Uiso 1 1 calc R . .
H24C H 0.3729 0.8681 0.4822 0.130 Uiso 1 1 calc R . .
C21 C 0.8737(8) 0.6171(6) 0.6886(7) 0.086(3) Uani 1 1 d . . .
H21A H 0.9759 0.6522 0.6646 0.128 Uiso 1 1 calc R . .
H21B H 0.8400 0.5258 0.6787 0.128 Uiso 1 1 calc R . .
H21C H 0.8967 0.6522 0.7646 0.128 Uiso 1 1 calc R . .
O46 O 1.1652(13) 1.3742(8) 0.9051(7) 0.220(6) Uani 1 1 d . . .
C25 C 0.4043(8) 0.8003(7) 0.6720(7) 0.095(3) Uani 1 1 d . . .
H25A H 0.3347 0.8326 0.6216 0.142 Uiso 1 1 calc R . .
H25B H 0.4830 0.8689 0.7303 0.142 Uiso 1 1 calc R . .
H25C H 0.3310 0.7358 0.7017 0.142 Uiso 1 1 calc R . .
C45 C 1.0717(18) 1.3238(8) 0.8277(10) 0.105(4) Uani 1 1 d . . .
O45 O 1.0328(12) 1.3914(8) 0.7658(10) 0.192(5) Uani 1 1 d . . .
C48 C 1.2823(17) 1.5571(9) 1.0327(10) 0.173(5) Uani 1 1 d . . .
H48A H 1.1914 1.5147 1.0643 0.260 Uiso 1 1 calc R . .
H48B H 1.3114 1.6479 1.0500 0.260 Uiso 1 1 calc R . .
H48C H 1.3820 1.5368 1.0617 0.260 Uiso 1 1 calc R . .
C47 C 1.2291(19) 1.5179(10) 0.9237(11) 0.223(8) Uani 1 1 d . . .
H47A H 1.3237 1.5511 0.8912 0.268 Uiso 1 1 calc R . .
H47B H 1.1370 1.5466 0.8919 0.268 Uiso 1 1 calc R . .
O1 O 1.0213(4) 0.8918(3) 0.5868(3) 0.0352(11) Uani 1 1 d . . .
O2 O 0.7773(4) 0.9666(3) 0.4712(3) 0.0362(11) Uani 1 1 d . . .
C01 C 1.0688(7) 0.9785(5) 0.5318(5) 0.0282(14) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.0285(3) 0.0212(2) 0.0371(3) 0.0055(2) 0.0106(2) 0.00379(17)
N32 0.044(3) 0.035(3) 0.022(4) -0.002(2) 0.019(3) 0.003(2)
N33 0.066(4) 0.050(3) 0.040(4) -0.009(3) 0.012(3) 0.015(3)
O37 0.096(4) 0.066(3) 0.063(4) 0.014(3) 0.049(3) 0.008(3)
N31 0.062(4) 0.038(3) 0.071(5) -0.014(3) 0.016(4) 0.000(3)
O36 0.209(7) 0.060(4) 0.077(5) -0.003(3) 0.058(5) 0.023(4)
C34 0.051(4) 0.040(4) 0.059(6) 0.006(4) 0.015(4) 0.005(3)
C35 0.069(5) 0.043(4) 0.049(6) 0.005(4) 0.012(4) 0.015(4)
C11 0.039(4) 0.029(3) 0.074(6) 0.017(4) 0.025(4) 0.016(3)
C12 0.056(5) 0.020(3) 0.072(6) 0.005(4) 0.037(5) 0.002(3)
C13 0.056(5) 0.033(4) 0.043(5) -0.003(3) 0.012(4) -0.009(3)
C14 0.033(4) 0.031(4) 0.084(7) 0.007(4) 0.004(4) -0.001(3)
C15 0.034(4) 0.036(4) 0.082(7) 0.013(4) 0.029(5) 0.004(3)
C16 0.066(5) 0.031(4) 0.047(6) 0.020(4) 0.006(5) -0.001(4)
C36 0.080(6) 0.058(5) 0.068(7) -0.007(5) 0.015(5) 0.023(5)
C26 0.091(6) 0.062(5) 0.088(7) 0.032(5) 0.041(5) 0.026(4)
C39 0.136(8) 0.120(7) 0.098(8) 0.070(6) 0.078(7) 0.050(6)
C22 0.081(5) 0.036(4) 0.136(9) -0.011(5) 0.052(6) 0.002(4)
C38 0.114(7) 0.100(7) 0.051(6) -0.004(5) 0.045(6) 0.024(6)
C23 0.111(7) 0.067(5) 0.060(7) -0.006(5) 0.022(5) -0.019(5)
C24 0.055(5) 0.067(5) 0.116(8) 0.015(5) -0.007(5) 0.014(4)
C21 0.062(5) 0.053(4) 0.128(8) 0.031(5) 0.011(5) 0.008(4)
O46 0.259(11) 0.104(6) 0.113(8) -0.004(6) -0.046(7) -0.099(6)
C25 0.061(5) 0.086(6) 0.151(9) 0.016(6) 0.049(6) 0.032(4)
C45 0.163(11) 0.037(5) 0.078(9) 0.009(5) 0.044(8) -0.018(6)
O45 0.176(8) 0.070(5) 0.298(15) 0.031(7) 0.043(9) 0.017(5)
C48 0.259(15) 0.071(7) 0.165(14) 0.007(8) 0.059(12) 0.032(9)
C47 0.296(17) 0.077(8) 0.167(15) -0.061(9) 0.076(14) -0.081(9)
O1 0.032(2) 0.024(2) 0.053(3) 0.020(2) 0.013(2) 0.0092(17)
O2 0.030(2) 0.031(2) 0.044(3) 0.009(2) 0.006(2) 0.0090(18)
C01 0.030(4) 0.025(3) 0.024(4) -0.004(3) 0.000(3) 0.010(3)

_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 N32 2.104(5) . ?
Ru1 O2 2.125(4) . ?
Ru1 O1 2.134(3) . ?
Ru1 C13 2.156(4) . ?
Ru1 C14 2.156(4) . ?
Ru1 C12 2.157(3) . ?
Ru1 C15 2.158(4) . ?
Ru1 C11 2.159(4) . ?
Ru1 C16 2.159(4) . ?
N32 N31 1.300(7) . ?
N32 N33 1.305(6) . ?
N33 C34 1.349(7) . ?
O37 C36 1.289(8) . ?
O37 C38 1.461(8) . ?
N31 C35 1.349(7) . ?
O36 C36 1.207(7) . ?
C34 C35 1.405(8) . ?
C34 C45 1.475(10) . ?
C35 C36 1.479(9) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C11 C21 1.527(7) . ?
C12 C13 1.3900 . ?
C12 C22 1.519(7) . ?
C13 C14 1.3900 . ?
C13 C23 1.525(8) . ?
C14 C15 1.3900 . ?
C14 C24 1.532(7) . ?
C15 C16 1.3900 . ?
C15 C25 1.547(7) . ?
C16 C26 1.541(8) . ?
C39 C38 1.477(9) . ?
O46 C45 1.082(13) . ?
O46 C47 1.505(13) . ?
C45 O45 1.222(14) . ?
C48 C47 1.341(13) . ?
O1 C01 1.271(6) . ?
O2 C01 1.262(6) 2_776 ?
C01 O2 1.262(6) 2_776 ?
C01 C01 1.520(11) 2_776 ?

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
N32 Ru1 O2 85.56(17) . . ?
N32 Ru1 O1 84.32(17) . . ?
O2 Ru1 O1 78.66(14) . . ?
N32 Ru1 C13 159.2(2) . . ?
O2 Ru1 C13 90.36(15) . . ?
O1 Ru1 C13 114.85(18) . . ?
N32 Ru1 C14 122.1(2) . . ?
O2 Ru1 C14 92.52(16) . . ?
O1 Ru1 C14 151.7(2) . . ?
C13 Ru1 C14 37.61(6) . . ?
N32 Ru1 C12 157.4(2) . . ?
O2 Ru1 C12 115.40(18) . . ?
O1 Ru1 C12 91.51(14) . . ?
C13 Ru1 C12 37.60(6) . . ?
C14 Ru1 C12 67.86(8) . . ?
N32 Ru1 C15 96.77(17) . . ?
O2 Ru1 C15 120.27(19) . . ?
O1 Ru1 C15 161.07(18) . . ?
C13 Ru1 C15 67.85(8) . . ?
C14 Ru1 C15 37.59(6) . . ?
C12 Ru1 C15 80.22(7) . . ?
N32 Ru1 C11 120.6(2) . . ?
O2 Ru1 C11 152.70(19) . . ?
O1 Ru1 C11 95.31(14) . . ?
C13 Ru1 C11 67.83(8) . . ?
C14 Ru1 C11 80.22(7) . . ?
C12 Ru1 C11 37.57(6) . . ?
C15 Ru1 C11 67.79(8) . . ?
N32 Ru1 C16 96.14(17) . . ?
O2 Ru1 C16 157.83(18) . . ?
O1 Ru1 C16 123.51(18) . . ?
C13 Ru1 C16 80.22(7) . . ?
C14 Ru1 C16 67.82(8) . . ?
C12 Ru1 C16 67.80(8) . . ?
C15 Ru1 C16 37.56(6) . . ?
C11 Ru1 C16 37.55(6) . . ?
N31 N32 N33 114.4(5) . . ?
N31 N32 Ru1 120.4(4) . . ?
N33 N32 Ru1 124.8(4) . . ?
N32 N33 C34 105.5(5) . . ?
C36 O37 C38 117.1(6) . . ?
N32 N31 C35 106.2(5) . . ?
N33 C34 C35 107.4(6) . . ?
N33 C34 C45 123.9(7) . . ?
C35 C34 C45 128.7(7) . . ?
N31 C35 C34 106.4(7) . . ?
N31 C35 C36 121.8(7) . . ?
C34 C35 C36 131.7(7) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C21 119.1(5) . . ?
C16 C11 C21 120.7(5) . . ?
C12 C11 Ru1 71.14(13) . . ?
C16 C11 Ru1 71.24(13) . . ?
C21 C11 Ru1 125.2(3) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C22 119.1(5) . . ?
C13 C12 C22 120.9(5) . . ?
C11 C12 Ru1 71.28(14) . . ?
C13 C12 Ru1 71.14(13) . . ?
C22 C12 Ru1 128.9(3) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 C23 118.6(5) . . ?
C12 C13 C23 121.3(5) . . ?
C14 C13 Ru1 71.21(13) . . ?
C12 C13 Ru1 71.25(13) . . ?
C23 C13 Ru1 128.1(3) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C24 121.3(5) . . ?
C15 C14 C24 118.4(5) . . ?
C13 C14 Ru1 71.18(13) . . ?
C15 C14 Ru1 71.27(14) . . ?
C24 C14 Ru1 124.1(3) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C25 121.7(5) . . ?
C16 C15 C25 118.3(5) . . ?
C14 C15 Ru1 71.14(14) . . ?
C16 C15 Ru1 71.27(13) . . ?
C25 C15 Ru1 128.6(3) . . ?
C15 C16 C11 120.0 . . ?
C15 C16 C26 120.0(5) . . ?
C11 C16 C26 120.0(5) . . ?
C15 C16 Ru1 71.16(13) . . ?
C11 C16 Ru1 71.21(12) . . ?
C26 C16 Ru1 132.8(3) . . ?
O36 C36 O37 123.7(8) . . ?
O36 C36 C35 122.0(8) . . ?
O37 C36 C35 114.3(7) . . ?
O37 C38 C39 105.6(6) . . ?
C45 O46 C47 116.4(13) . . ?
O46 C45 O45 115.5(11) . . ?
O46 C45 C34 126.1(13) . . ?
O45 C45 C34 117.7(13) . . ?
C48 C47 O46 105.5(12) . . ?
C01 O1 Ru1 112.6(3) . . ?
C01 O2 Ru1 112.9(4) 2_776 . ?
O2 C01 O1 124.5(5) 2_776 . ?
O2 C01 C01 117.9(7) 2_776 2_776 ?
O1 C01 C01 117.6(6) . 2_776 ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        29.30
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.095


data_KSS-6
_database_code_depnum_ccdc_archive 'CCDC 777766'
#TrackingRef '- KSS-6_corrected.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H33 N3 O6 Ru'
_chemical_formula_weight         596.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.4032(4)
_cell_length_b                   11.5596(5)
_cell_length_c                   14.4230(6)
_cell_angle_alpha                111.292(3)
_cell_angle_beta                 92.407(4)
_cell_angle_gamma                109.007(3)
_cell_volume                     1358.04(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7347
_cell_measurement_theta_min      1.54
_cell_measurement_theta_max      29.29

_exptl_crystal_description       bar
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25428
_exptl_crystal_size_mid          0.16292
_exptl_crystal_size_min          0.15360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7882
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_process_details   X-Red

_exptl_special_details           
;
A numerical absorption correction was based on
the crystal shape that was originally derived from
the optical face indexing but later optimized
against equivalent reflections using STOE X-Shape
software (STOE & Cie GmbH, 2004)
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDSII'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51183
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         29.29
_reflns_number_total             7347
_reflns_number_gt                5306
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       X-Area
_computing_cell_refinement       X-Area
_computing_data_reduction        X-Red32
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
No solvent molecules were detected in the structural voids.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0040(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         7347
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.001

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 0.73499(3) 0.90270(3) 0.13101(2) 0.03699(9) Uani 1 1 d . . .
C11 C 0.7084(2) 1.03769(16) 0.06376(16) 0.0481(8) Uani 1 1 d G . .
C12 C 0.6203(2) 1.04085(16) 0.13896(14) 0.0494(8) Uani 1 1 d G . .
C13 C 0.5151(2) 0.9228(2) 0.13709(15) 0.0522(8) Uani 1 1 d G . .
C14 C 0.4981(2) 0.80165(17) 0.06001(17) 0.0524(8) Uani 1 1 d G . .
C15 C 0.5863(2) 0.79849(16) -0.01520(14) 0.0523(8) Uani 1 1 d G . .
C16 C 0.6915(2) 0.9165(2) -0.01333(14) 0.0508(8) Uani 1 1 d G . .
C21 C 0.8238(4) 1.1693(4) 0.0655(3) 0.0688(11) Uani 1 1 d . . .
H21A H 0.7705 1.2259 0.0617 0.103 Uiso 1 1 calc R . .
H21B H 0.8749 1.1500 0.0086 0.103 Uiso 1 1 calc R . .
H21C H 0.8979 1.2136 0.1270 0.103 Uiso 1 1 calc R . .
C22 C 0.6428(5) 1.1768(4) 0.2250(3) 0.0732(11) Uani 1 1 d . . .
H22A H 0.5836 1.1621 0.2751 0.110 Uiso 1 1 calc R . .
H22B H 0.6098 1.2300 0.1976 0.110 Uiso 1 1 calc R . .
H22C H 0.7490 1.2224 0.2556 0.110 Uiso 1 1 calc R . .
C24 C 0.3867(4) 0.6697(4) 0.0607(4) 0.0803(13) Uani 1 1 d . . .
H24A H 0.3100 0.6241 0.0004 0.120 Uiso 1 1 calc R . .
H24B H 0.3386 0.6890 0.1189 0.120 Uiso 1 1 calc R . .
H24C H 0.4424 0.6142 0.0632 0.120 Uiso 1 1 calc R . .
C26 C 0.7959(5) 0.9102(5) -0.0926(3) 0.0764(12) Uani 1 1 d . . .
H26A H 0.8300 0.8374 -0.1029 0.115 Uiso 1 1 calc R . .
H26B H 0.8828 0.9923 -0.0692 0.115 Uiso 1 1 calc R . .
H26C H 0.7402 0.8969 -0.1553 0.115 Uiso 1 1 calc R . .
C23 C 0.4269(5) 0.9239(5) 0.2256(4) 0.0793(13) Uani 1 1 d . . .
H23A H 0.4694 1.0103 0.2803 0.119 Uiso 1 1 calc R . .
H23B H 0.4355 0.8577 0.2484 0.119 Uiso 1 1 calc R . .
H23C H 0.3210 0.9043 0.2028 0.119 Uiso 1 1 calc R . .
C25 C 0.5727(6) 0.6636(4) -0.0979(3) 0.0820(13) Uani 1 1 d . . .
H25A H 0.5920 0.6745 -0.1596 0.123 Uiso 1 1 calc R . .
H25B H 0.4715 0.5995 -0.1090 0.123 Uiso 1 1 calc R . .
H25C H 0.6461 0.6327 -0.0766 0.123 Uiso 1 1 calc R . .
O1 O 0.8661(2) 0.7841(2) 0.08618(16) 0.0441(5) Uani 1 1 d . . .
O2 O 0.7053(2) 0.8042(2) 0.22799(16) 0.0436(5) Uani 1 1 d . . .
C31 C 0.8733(3) 0.7170(3) 0.1396(2) 0.0397(6) Uani 1 1 d . . .
C32 C 0.7853(3) 0.7302(3) 0.2208(2) 0.0389(6) Uani 1 1 d . . .
C33 C 0.7794(4) 0.6693(3) 0.2900(3) 0.0520(8) Uani 1 1 d . . .
H33 H 0.7189 0.6901 0.3381 0.062 Uiso 1 1 calc R . .
C34 C 0.8483(4) 0.5842(4) 0.2983(3) 0.0604(9) Uani 1 1 d . . .
H34 H 0.8271 0.5569 0.3511 0.072 Uiso 1 1 calc R . .
C35 C 0.9439(4) 0.5333(4) 0.2404(3) 0.0612(9) Uani 1 1 d . . .
H35 H 0.9783 0.4761 0.2584 0.073 Uiso 1 1 calc R . .
C36 C 0.9932(4) 0.5584(4) 0.1592(3) 0.0587(9) Uani 1 1 d . . .
H36 H 1.0576 0.5153 0.1291 0.070 Uiso 1 1 calc R . .
C37 C 0.9626(4) 0.6376(3) 0.1147(3) 0.0514(8) Uani 1 1 d . . .
H37 H 1.0090 0.6383 0.0591 0.062 Uiso 1 1 calc R . .
N3 N 1.0103(3) 0.9945(3) 0.2879(2) 0.0489(6) Uani 1 1 d . . .
N2 N 0.9329(3) 1.0387(3) 0.2385(2) 0.0452(6) Uani 1 1 d . . .
N1 N 0.9930(3) 1.1711(3) 0.2674(2) 0.0508(6) Uani 1 1 d . . .
C41 C 1.1261(4) 1.1034(3) 0.3521(2) 0.0481(7) Uani 1 1 d . . .
C42 C 1.1154(4) 1.2128(3) 0.3388(3) 0.0511(8) Uani 1 1 d . . .
C51 C 1.2381(4) 1.0939(4) 0.4210(3) 0.0601(9) Uani 1 1 d . . .
O51 O 1.3642(4) 1.1703(4) 0.4546(3) 0.1204(15) Uani 1 1 d . . .
O52 O 1.1817(3) 0.9874(3) 0.4403(3) 0.0907(10) Uani 1 1 d . . .
C53 C 1.2773(7) 0.9661(6) 0.5086(5) 0.117(2) Uani 1 1 d . . .
H53A H 1.3722 0.9665 0.4846 0.141 Uiso 1 1 calc R . .
H53B H 1.3017 1.0375 0.5753 0.141 Uiso 1 1 calc R . .
C54 C 1.2009(8) 0.8445(7) 0.5140(5) 0.117(2) Uani 1 1 d . . .
H54A H 1.1132 0.8480 0.5450 0.175 Uiso 1 1 calc R . .
H54B H 1.2683 0.8261 0.5538 0.175 Uiso 1 1 calc R . .
H54C H 1.1685 0.7752 0.4471 0.175 Uiso 1 1 calc R . .
C61 C 1.2118(5) 1.3555(4) 0.3957(3) 0.0704(11) Uani 1 1 d . . .
O61 O 1.2620(6) 1.4021(4) 0.4860(3) 0.1292(16) Uani 1 1 d . . .
O62 O 1.2562(4) 1.4205(3) 0.3420(2) 0.0992(12) Uani 1 1 d . . .
C63 C 1.3622(7) 1.5604(4) 0.3956(4) 0.111(2) Uani 1 1 d . . .
H63A H 1.3217 1.6075 0.4519 0.133 Uiso 1 1 calc R . .
H63B H 1.4611 1.5639 0.4213 0.133 Uiso 1 1 calc R . .
C64 C 1.3761(5) 1.6200(5) 0.3217(4) 0.0853(13) Uani 1 1 d . . .
H64A H 1.4103 1.5691 0.2645 0.128 Uiso 1 1 calc R . .
H64B H 1.4488 1.7100 0.3519 0.128 Uiso 1 1 calc R . .
H64C H 1.2784 1.6203 0.2998 0.128 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.03341(12) 0.03929(13) 0.03865(14) 0.01991(10) 0.00391(8) 0.00917(8)
C11 0.0443(17) 0.0524(19) 0.053(2) 0.0292(16) 0.0009(15) 0.0159(14)
C12 0.0473(17) 0.0536(19) 0.055(2) 0.0282(16) 0.0048(15) 0.0212(15)
C13 0.0400(16) 0.068(2) 0.061(2) 0.0383(19) 0.0105(15) 0.0223(16)
C14 0.0400(16) 0.0511(19) 0.066(2) 0.0315(18) -0.0047(16) 0.0094(14)
C15 0.0535(19) 0.0535(19) 0.0471(19) 0.0191(16) -0.0077(15) 0.0192(16)
C16 0.0497(18) 0.064(2) 0.0442(18) 0.0288(17) 0.0027(15) 0.0199(16)
C21 0.063(2) 0.064(2) 0.085(3) 0.051(2) 0.002(2) 0.0078(18)
C22 0.080(3) 0.068(3) 0.072(3) 0.017(2) 0.005(2) 0.041(2)
C24 0.050(2) 0.070(3) 0.116(4) 0.054(3) -0.007(2) -0.0008(19)
C26 0.077(3) 0.107(3) 0.055(2) 0.039(2) 0.021(2) 0.039(3)
C23 0.064(2) 0.112(4) 0.088(3) 0.060(3) 0.036(2) 0.040(2)
C25 0.103(3) 0.063(2) 0.063(3) 0.009(2) -0.016(2) 0.032(2)
O1 0.0448(11) 0.0520(12) 0.0397(12) 0.0237(10) 0.0102(9) 0.0163(10)
O2 0.0390(11) 0.0528(12) 0.0484(12) 0.0293(10) 0.0133(9) 0.0175(10)
C31 0.0362(14) 0.0353(15) 0.0366(16) 0.0109(12) -0.0015(12) 0.0042(12)
C32 0.0324(14) 0.0377(15) 0.0412(16) 0.0166(13) 0.0002(12) 0.0058(12)
C33 0.0493(18) 0.058(2) 0.056(2) 0.0341(17) 0.0128(16) 0.0168(15)
C34 0.066(2) 0.061(2) 0.064(2) 0.0406(19) 0.0065(19) 0.0182(18)
C35 0.065(2) 0.050(2) 0.071(3) 0.0270(19) -0.002(2) 0.0217(18)
C36 0.059(2) 0.052(2) 0.064(2) 0.0164(18) 0.0035(18) 0.0271(17)
C37 0.0504(18) 0.0518(19) 0.0480(19) 0.0155(15) 0.0086(15) 0.0188(15)
N3 0.0436(14) 0.0450(14) 0.0494(16) 0.0175(13) -0.0025(12) 0.0083(12)
N2 0.0434(14) 0.0420(14) 0.0452(15) 0.0188(12) 0.0017(12) 0.0085(11)
N1 0.0550(16) 0.0429(14) 0.0492(16) 0.0197(13) 0.0075(13) 0.0101(12)
C41 0.0425(16) 0.0463(17) 0.0413(17) 0.0124(14) 0.0012(14) 0.0053(13)
C42 0.0531(19) 0.0435(17) 0.0420(18) 0.0138(14) 0.0052(15) 0.0034(14)
C51 0.0483(19) 0.063(2) 0.049(2) 0.0143(17) -0.0053(16) 0.0064(17)
O51 0.074(2) 0.116(3) 0.126(3) 0.061(2) -0.049(2) -0.027(2)
O52 0.0647(18) 0.091(2) 0.112(3) 0.056(2) -0.0266(17) 0.0104(16)
C53 0.096(4) 0.122(5) 0.127(5) 0.065(4) -0.044(4) 0.022(3)
C54 0.132(5) 0.149(6) 0.111(5) 0.078(4) 0.022(4) 0.074(5)
C61 0.084(3) 0.056(2) 0.046(2) 0.0138(18) 0.008(2) 0.003(2)
O61 0.179(4) 0.077(2) 0.069(2) 0.0146(19) 0.012(2) -0.012(2)
O62 0.127(3) 0.0599(17) 0.0652(19) 0.0217(15) -0.0005(18) -0.0165(17)
C63 0.133(5) 0.052(3) 0.090(4) 0.023(2) -0.011(3) -0.026(3)
C64 0.071(3) 0.069(3) 0.102(4) 0.037(3) 0.007(3) 0.005(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 O2 2.077(2) . ?
Ru1 O1 2.084(2) . ?
Ru1 N2 2.102(3) . ?
Ru1 C14 2.1494(19) . ?
Ru1 C13 2.1567(19) . ?
Ru1 C15 2.160(2) . ?
Ru1 C12 2.1741(19) . ?
Ru1 C16 2.1771(19) . ?
Ru1 C11 2.1843(19) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C11 C21 1.545(4) . ?
C12 C13 1.3900 . ?
C12 C22 1.549(4) . ?
C13 C14 1.3900 . ?
C13 C23 1.550(4) . ?
C14 C15 1.3900 . ?
C14 C24 1.547(4) . ?
C15 C16 1.3900 . ?
C15 C25 1.542(4) . ?
C16 C26 1.535(4) . ?
O1 C31 1.290(4) . ?
O2 C32 1.292(3) . ?
C31 C37 1.402(4) . ?
C31 C32 1.454(4) . ?
C32 C33 1.407(4) . ?
C33 C34 1.377(5) . ?
C34 C35 1.379(5) . ?
C35 C36 1.370(5) . ?
C36 C37 1.385(5) . ?
N3 N2 1.327(4) . ?
N3 C41 1.343(4) . ?
N2 N1 1.338(4) . ?
N1 C42 1.340(4) . ?
C41 C42 1.379(5) . ?
C41 C51 1.475(5) . ?
C42 C61 1.483(5) . ?
C51 O51 1.175(4) . ?
C51 O52 1.309(5) . ?
O52 C53 1.443(5) . ?
C53 C54 1.388(8) . ?
C61 O61 1.218(5) . ?
C61 O62 1.258(5) . ?
O62 C63 1.478(5) . ?
C63 C64 1.454(7) . ?

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 76.73(8) . . ?
O2 Ru1 N2 84.18(9) . . ?
O1 Ru1 N2 84.12(9) . . ?
O2 Ru1 C14 91.59(8) . . ?
O1 Ru1 C14 113.71(8) . . ?
N2 Ru1 C14 160.27(9) . . ?
O2 Ru1 C13 93.46(7) . . ?
O1 Ru1 C13 150.33(8) . . ?
N2 Ru1 C13 123.19(9) . . ?
C14 Ru1 C13 37.7 . . ?
O2 Ru1 C15 116.74(8) . . ?
O1 Ru1 C15 91.42(8) . . ?
N2 Ru1 C15 157.06(9) . . ?
C14 Ru1 C15 37.6 . . ?
C13 Ru1 C15 67.8 . . ?
O2 Ru1 C12 120.78(8) . . ?
O1 Ru1 C12 162.45(7) . . ?
N2 Ru1 C12 98.03(9) . . ?
C14 Ru1 C12 67.7 . . ?
C13 Ru1 C12 37.4 . . ?
C15 Ru1 C12 79.8 . . ?
O2 Ru1 C16 153.85(8) . . ?
O1 Ru1 C16 96.66(7) . . ?
N2 Ru1 C16 120.71(9) . . ?
C14 Ru1 C16 67.6 . . ?
C13 Ru1 C16 79.8 . . ?
C15 Ru1 C16 37.4 . . ?
C12 Ru1 C16 67.2 . . ?
O2 Ru1 C11 157.97(8) . . ?
O1 Ru1 C11 125.30(8) . . ?
N2 Ru1 C11 97.08(9) . . ?
C14 Ru1 C11 79.8 . . ?
C13 Ru1 C11 67.4 . . ?
C15 Ru1 C11 67.3 . . ?
C12 Ru1 C11 37.2 . . ?
C16 Ru1 C11 37.2 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C21 119.8(2) . . ?
C16 C11 C21 120.2(2) . . ?
C12 C11 Ru1 71.01(7) . . ?
C16 C11 Ru1 71.13(7) . . ?
C21 C11 Ru1 131.07(19) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C22 120.9(2) . . ?
C11 C12 C22 119.1(2) . . ?
C13 C12 Ru1 70.60(7) . . ?
C11 C12 Ru1 71.80(7) . . ?
C22 C12 Ru1 129.3(2) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C23 120.4(2) . . ?
C14 C13 C23 119.4(2) . . ?
C12 C13 Ru1 71.96(7) . . ?
C14 C13 Ru1 70.88(7) . . ?
C23 C13 Ru1 124.8(2) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C24 120.0(2) . . ?
C15 C14 C24 119.9(2) . . ?
C13 C14 Ru1 71.45(7) . . ?
C15 C14 Ru1 71.58(7) . . ?
C24 C14 Ru1 126.8(2) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C25 120.0(2) . . ?
C14 C15 C25 120.0(2) . . ?
C16 C15 Ru1 71.99(7) . . ?
C14 C15 Ru1 70.78(7) . . ?
C25 C15 Ru1 127.2(2) . . ?
C15 C16 C11 120.0 . . ?
C15 C16 C26 119.2(2) . . ?
C11 C16 C26 120.7(2) . . ?
C15 C16 Ru1 70.63(7) . . ?
C11 C16 Ru1 71.70(7) . . ?
C26 C16 Ru1 126.4(2) . . ?
C31 O1 Ru1 115.40(18) . . ?
C32 O2 Ru1 115.78(18) . . ?
O1 C31 C37 118.2(3) . . ?
O1 C31 C32 116.2(3) . . ?
C37 C31 C32 125.6(3) . . ?
O2 C32 C33 118.4(3) . . ?
O2 C32 C31 115.6(3) . . ?
C33 C32 C31 126.0(3) . . ?
C34 C33 C32 130.8(3) . . ?
C33 C34 C35 130.0(3) . . ?
C36 C35 C34 126.6(3) . . ?
C35 C36 C37 130.4(3) . . ?
C36 C37 C31 130.7(3) . . ?
N2 N3 C41 105.5(3) . . ?
N3 N2 N1 112.9(2) . . ?
N3 N2 Ru1 119.45(19) . . ?
N1 N2 Ru1 127.7(2) . . ?
N2 N1 C42 105.0(3) . . ?
N3 C41 C42 108.0(3) . . ?
N3 C41 C51 121.4(3) . . ?
C42 C41 C51 130.6(3) . . ?
N1 C42 C41 108.6(3) . . ?
N1 C42 C61 123.0(3) . . ?
C41 C42 C61 128.3(3) . . ?
O51 C51 O52 122.6(4) . . ?
O51 C51 C41 125.4(4) . . ?
O52 C51 C41 112.0(3) . . ?
C51 O52 C53 118.3(4) . . ?
C54 C53 O52 109.5(5) . . ?
O61 C61 O62 121.8(4) . . ?
O61 C61 C42 122.3(4) . . ?
O62 C61 C42 115.1(3) . . ?
C61 O62 C63 116.6(4) . . ?
C64 C63 O62 106.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        29.29
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.067