Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Pal, Samudranil'
'Pal, Satyanarayan'

_publ_contact_author_name     	'Dr Samudranil Pal'  
_publ_contact_author_address 
;
School of Chemistry
University of Hyderabad
Hyderabad
INDIA
;

_publ_contact_author_email       'SPSC@UOHYD.ERNET.IN'

_publ_section_title		
;
Ruthenium(II) complexes containing RuN4O2 speheres assembled via
pyridine-imine-amide coordination.  Syntheses, structures, properties and
protonation behaviour of coordinated amide
;

data_[Ru(pabh)2] 

_database_code_CSD	175554


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C26 H20 N6 O2 Ru' 
_chemical_formula_weight          549.55 

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            Monoclinic
_symmetry_space_group_name_H-M    'P21/n' 

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                    9.5802(14) 
_cell_length_b                    23.874(3) 
_cell_length_c                    10.3378(12) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  105.102(13) 
_cell_angle_gamma                 90.00 
_cell_volume                      2282.8(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     298 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       8.87
_cell_measurement_theta_max       10.44 

_exptl_crystal_description        'blocks' 
_exptl_crystal_colour             'brown' 
_exptl_crystal_size_max           0.48 
_exptl_crystal_size_mid           0.40 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     1.599 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1112 
_exptl_absorpt_coefficient_mu     0.724 
_exptl_absorpt_correction_type    'empirical based on psi-scan' 
_exptl_absorpt_correction_T_min   0.86 
_exptl_absorpt_correction_T_max   0.99 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       298 
_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   'Enraf-Nonius Mach3 four-circle' 
_diffrn_measurement_method        'Profile data from omega' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   90 
_diffrn_standards_decay_%         none 
_diffrn_reflns_number             4133
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0487 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        28 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          1.71 
_diffrn_reflns_theta_max          24.97 
_reflns_number_total              4014 
_reflns_number_gt                 2893 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'CAD4 Software (Enraf-Nonius, 1989)' 
_computing_cell_refinement        'CAD4 Software (Enraf-Nonius, 1989)' 
_computing_data_reduction         'WinGX (Farrugia, 1999)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ORTEX 6a (McArdle, 1995)' 
_computing_publication_material   'SHELXL-97' 

_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 w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+1.3055P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4014 
_refine_ls_number_parameters      316 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0716 
_refine_ls_R_factor_gt            0.0389 
_refine_ls_wR_factor_ref          0.0754 
_refine_ls_wR_factor_gt           0.0660 
_refine_ls_goodness_of_fit_ref    1.030 
_refine_ls_restrained_S_all       1.030 
_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_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Ru Ru 0.65206(3) 0.099457(14) 0.86591(3) 0.03527(10) Uani 1 d . . . 
O1 O 0.4644(3) 0.13383(11) 0.9113(3) 0.0444(7) Uani 1 d . . . 
O2 O 0.7988(3) 0.14119(11) 1.0251(3) 0.0410(7) Uani 1 d . . . 
N1 N 0.8078(3) 0.09443(14) 0.7647(3) 0.0371(7) Uani 1 d . . . 
N2 N 0.5856(3) 0.15676(13) 0.7279(3) 0.0356(8) Uani 1 d . . . 
N3 N 0.4586(3) 0.18534(13) 0.7198(3) 0.0408(8) Uani 1 d . . . 
N4 N 0.5299(3) 0.03349(13) 0.7741(3) 0.0381(8) Uani 1 d . . . 
N5 N 0.7280(3) 0.03894(13) 0.9926(3) 0.0359(8) Uani 1 d . . . 
N6 N 0.8451(4) 0.04937(14) 1.1006(3) 0.0412(8) Uani 1 d . . . 
C1 C 0.9259(4) 0.06237(17) 0.7885(4) 0.0457(10) Uani 1 d . . . 
H1 H 0.9438 0.0382 0.8614 0.055 Uiso 1 calc R . . 
C2 C 1.0224(5) 0.0633(2) 0.7107(5) 0.0543(12) Uani 1 d . . . 
H2 H 1.1016 0.0393 0.7297 0.065 Uiso 1 calc R . . 
C3 C 1.0016(4) 0.0996(2) 0.6054(4) 0.0555(11) Uani 1 d . . . 
H3 H 1.0656 0.1008 0.5515 0.067 Uiso 1 calc R . . 
C4 C 0.8823(5) 0.13483(19) 0.5812(4) 0.0483(11) Uani 1 d . . . 
H4 H 0.8668 0.1606 0.5113 0.058 Uiso 1 calc R . . 
C5 C 0.7869(4) 0.13181(17) 0.6599(4) 0.0392(10) Uani 1 d . . . 
C6 C 0.6604(4) 0.16548(17) 0.6420(4) 0.0420(10) Uani 1 d . . . 
H6 H 0.6335 0.1918 0.5736 0.050 Uiso 1 calc R . . 
C7 C 0.4056(4) 0.16968(16) 0.8200(4) 0.0389(10) Uani 1 d . . . 
C8 C 0.2659(4) 0.19621(17) 0.8232(4) 0.0417(10) Uani 1 d . . . 
C9 C 0.1983(4) 0.23358(18) 0.7224(4) 0.0530(12) Uani 1 d . . . 
H9 H 0.2419 0.2427 0.6547 0.064 Uiso 1 calc R . . 
C10 C 0.0668(5) 0.2571(2) 0.7232(6) 0.0653(14) Uani 1 d . . . 
H10 H 0.0228 0.2824 0.6566 0.078 Uiso 1 calc R . . 
C11 C 0.0021(5) 0.2434(2) 0.8199(6) 0.0726(16) Uani 1 d . . . 
H11 H -0.0869 0.2592 0.8192 0.087 Uiso 1 calc R . . 
C12 C 0.0657(6) 0.2068(2) 0.9188(6) 0.0689(15) Uani 1 d . . . 
H12 H 0.0194 0.1976 0.9846 0.083 Uiso 1 calc R . . 
C13 C 0.1995(5) 0.18296(18) 0.9226(5) 0.0549(12) Uani 1 d . . . 
H13 H 0.2434 0.1585 0.9911 0.066 Uiso 1 calc R . . 
C14 C 0.4224(5) 0.03267(19) 0.6614(4) 0.0518(12) Uani 1 d . . . 
H14 H 0.4000 0.0657 0.6125 0.062 Uiso 1 calc R . . 
C15 C 0.3438(5) -0.0144(2) 0.6147(5) 0.0626(13) Uani 1 d . . . 
H15 H 0.2713 -0.0135 0.5349 0.075 Uiso 1 calc R . . 
C16 C 0.3740(5) -0.0630(2) 0.6874(4) 0.0591(13) Uani 1 d . . . 
H16 H 0.3210 -0.0953 0.6580 0.071 Uiso 1 calc R . . 
C17 C 0.4826(5) -0.06371(18) 0.8037(4) 0.0485(11) Uani 1 d . . . 
H17 H 0.5039 -0.0965 0.8536 0.058 Uiso 1 calc R . . 
C18 C 0.5603(4) -0.01537(17) 0.8465(4) 0.0409(10) Uani 1 d . . . 
C19 C 0.6753(4) -0.01128(17) 0.9661(4) 0.0420(10) Uani 1 d . . . 
H19 H 0.7097 -0.0420 1.0204 0.050 Uiso 1 calc R . . 
C20 C 0.8719(4) 0.10379(19) 1.1050(4) 0.0397(9) Uani 1 d . . . 
C21 C 1.0002(4) 0.12272(17) 1.2115(4) 0.0405(10) Uani 1 d . . . 
C22 C 1.1186(5) 0.08744(19) 1.2572(4) 0.0536(12) Uani 1 d . . . 
H22 H 1.1157 0.0511 1.2241 0.064 Uiso 1 calc R . . 
C23 C 1.2386(5) 0.1057(2) 1.3500(4) 0.0596(13) Uani 1 d . . . 
H23 H 1.3178 0.0819 1.3779 0.071 Uiso 1 calc R . . 
C24 C 1.2440(5) 0.1586(2) 1.4025(4) 0.0600(14) Uani 1 d . . . 
H24 H 1.3248 0.1704 1.4681 0.072 Uiso 1 calc R . . 
C25 C 1.1287(5) 0.1939(2) 1.3570(5) 0.0659(14) Uani 1 d . . . 
H25 H 1.1318 0.2300 1.3913 0.079 Uiso 1 calc R . . 
C26 C 1.0089(5) 0.17621(19) 1.2611(4) 0.0558(13) Uani 1 d . . . 
H26 H 0.9325 0.2009 1.2295 0.067 Uiso 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 
Ru 0.03366(17) 0.03590(17) 0.03383(16) 0.00477(18) 0.00446(12) 0.00107(18) 
O1 0.0446(17) 0.0466(17) 0.0424(16) 0.0093(14) 0.0122(13) 0.0046(14) 
O2 0.0399(16) 0.0364(16) 0.0414(16) 0.0017(13) 0.0012(13) 0.0018(13) 
N1 0.0326(17) 0.0353(18) 0.0409(18) 0.0006(16) 0.0049(14) 0.0024(16) 
N2 0.0317(18) 0.0359(19) 0.0364(18) 0.0042(15) 0.0036(15) -0.0003(15) 
N3 0.0323(19) 0.041(2) 0.047(2) 0.0075(16) 0.0057(16) 0.0055(16) 
N4 0.037(2) 0.041(2) 0.0361(18) 0.0013(16) 0.0092(15) -0.0037(16) 
N5 0.0337(18) 0.041(2) 0.0315(17) 0.0061(15) 0.0055(15) 0.0005(16) 
N6 0.044(2) 0.040(2) 0.034(2) 0.0037(15) -0.0011(16) 0.0010(17) 
C1 0.043(3) 0.042(3) 0.050(3) 0.003(2) 0.008(2) 0.003(2) 
C2 0.043(3) 0.056(3) 0.066(3) 0.001(3) 0.016(2) 0.008(2) 
C3 0.042(2) 0.070(3) 0.060(3) -0.002(3) 0.023(2) -0.006(3) 
C4 0.050(3) 0.052(3) 0.043(3) 0.002(2) 0.012(2) -0.008(2) 
C5 0.039(2) 0.040(2) 0.038(2) 0.0019(19) 0.0078(19) -0.003(2) 
C6 0.042(2) 0.042(2) 0.041(2) 0.0131(19) 0.007(2) 0.000(2) 
C7 0.033(2) 0.036(2) 0.045(2) -0.004(2) 0.0061(19) -0.0033(19) 
C8 0.033(2) 0.038(2) 0.051(3) -0.008(2) 0.005(2) -0.0025(19) 
C9 0.037(3) 0.056(3) 0.062(3) 0.000(2) 0.006(2) 0.005(2) 
C10 0.044(3) 0.062(3) 0.084(4) -0.009(3) 0.006(3) 0.011(3) 
C11 0.045(3) 0.067(4) 0.104(5) -0.032(3) 0.016(3) 0.002(3) 
C12 0.063(4) 0.064(3) 0.092(4) -0.027(3) 0.043(3) -0.019(3) 
C13 0.056(3) 0.044(3) 0.069(3) -0.007(2) 0.024(3) -0.001(2) 
C14 0.049(3) 0.054(3) 0.045(3) 0.004(2) -0.001(2) -0.005(2) 
C15 0.057(3) 0.070(3) 0.050(3) -0.001(3) -0.004(2) -0.015(3) 
C16 0.057(3) 0.063(3) 0.054(3) -0.012(3) 0.009(2) -0.021(3) 
C17 0.058(3) 0.043(3) 0.044(3) 0.001(2) 0.012(2) -0.007(2) 
C18 0.046(3) 0.037(2) 0.042(2) -0.0004(19) 0.015(2) -0.002(2) 
C19 0.050(3) 0.034(2) 0.039(2) 0.0074(19) 0.008(2) 0.000(2) 
C20 0.037(2) 0.044(3) 0.036(2) -0.001(2) 0.0072(17) 0.005(2) 
C21 0.040(2) 0.044(2) 0.036(2) 0.0054(19) 0.0065(18) -0.001(2) 
C22 0.051(3) 0.052(3) 0.050(3) -0.007(2) 0.001(2) 0.009(2) 
C23 0.041(3) 0.086(4) 0.046(3) 0.004(3) 0.002(2) 0.005(3) 
C24 0.046(3) 0.082(4) 0.043(3) 0.013(3) -0.005(2) -0.020(3) 
C25 0.075(4) 0.053(3) 0.056(3) -0.006(3) -0.006(3) -0.013(3) 
C26 0.051(3) 0.047(3) 0.058(3) -0.001(2) -0.008(2) 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 
Ru N5 1.958(3) . ? 
Ru N2 1.960(3) . ? 
Ru N1 2.037(3) . ? 
Ru N4 2.042(3) . ? 
Ru O2 2.115(3) . ? 
Ru O1 2.137(3) . ? 
O1 C7 1.290(4) . ? 
O2 C20 1.292(4) . ? 
N1 C1 1.335(5) . ? 
N1 C5 1.377(5) . ? 
N2 C6 1.295(5) . ? 
N2 N3 1.378(4) . ? 
N3 C7 1.321(5) . ? 
N4 C14 1.340(5) . ? 
N4 C18 1.375(5) . ? 
N5 C19 1.302(5) . ? 
N5 N6 1.384(4) . ? 
N6 C20 1.323(5) . ? 
C1 C2 1.375(6) . ? 
C2 C3 1.364(6) . ? 
C3 C4 1.388(6) . ? 
C4 C5 1.375(5) . ? 
C5 C6 1.426(5) . ? 
C7 C8 1.489(5) . ? 
C8 C13 1.378(6) . ? 
C8 C9 1.396(5) . ? 
C9 C10 1.381(6) . ? 
C10 C11 1.347(7) . ? 
C11 C12 1.363(7) . ? 
C12 C13 1.394(6) . ? 
C14 C15 1.369(6) . ? 
C15 C16 1.372(6) . ? 
C16 C17 1.370(6) . ? 
C17 C18 1.382(5) . ? 
C18 C19 1.429(5) . ? 
C20 C21 1.490(5) . ? 
C21 C26 1.371(6) . ? 
C21 C22 1.393(5) . ? 
C22 C23 1.363(6) . ? 
C23 C24 1.371(6) . ? 
C24 C25 1.371(6) . ? 
C25 C26 1.373(6) . ? 

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 
N5 Ru N2 174.65(13) . . ? 
N5 Ru N1 96.08(13) . . ? 
N2 Ru N1 79.03(13) . . ? 
N5 Ru N4 79.03(13) . . ? 
N2 Ru N4 99.31(13) . . ? 
N1 Ru N4 97.09(13) . . ? 
N5 Ru O2 76.80(12) . . ? 
N2 Ru O2 105.18(11) . . ? 
N1 Ru O2 89.99(11) . . ? 
N4 Ru O2 155.39(11) . . ? 
N5 Ru O1 108.87(11) . . ? 
N2 Ru O1 76.09(12) . . ? 
N1 Ru O1 155.01(11) . . ? 
N4 Ru O1 89.17(12) . . ? 
O2 Ru O1 94.29(10) . . ? 
C7 O1 Ru 109.0(2) . . ? 
C20 O2 Ru 108.2(2) . . ? 
C1 N1 C5 117.3(3) . . ? 
C1 N1 Ru 129.7(3) . . ? 
C5 N1 Ru 113.0(3) . . ? 
C6 N2 N3 121.1(3) . . ? 
C6 N2 Ru 118.6(3) . . ? 
N3 N2 Ru 120.3(2) . . ? 
C7 N3 N2 109.0(3) . . ? 
C14 N4 C18 117.8(4) . . ? 
C14 N4 Ru 129.3(3) . . ? 
C18 N4 Ru 112.8(2) . . ? 
C19 N5 N6 121.6(3) . . ? 
C19 N5 Ru 118.9(3) . . ? 
N6 N5 Ru 119.2(2) . . ? 
C20 N6 N5 108.3(3) . . ? 
N1 C1 C2 123.3(4) . . ? 
C3 C2 C1 119.8(4) . . ? 
C2 C3 C4 118.1(4) . . ? 
C5 C4 C3 120.3(4) . . ? 
C4 C5 N1 121.1(4) . . ? 
C4 C5 C6 124.6(4) . . ? 
N1 C5 C6 114.3(4) . . ? 
N2 C6 C5 115.1(4) . . ? 
O1 C7 N3 125.3(4) . . ? 
O1 C7 C8 119.3(4) . . ? 
N3 C7 C8 115.4(4) . . ? 
C13 C8 C9 119.3(4) . . ? 
C13 C8 C7 120.7(4) . . ? 
C9 C8 C7 120.0(4) . . ? 
C10 C9 C8 120.1(5) . . ? 
C11 C10 C9 120.2(5) . . ? 
C10 C11 C12 120.6(5) . . ? 
C11 C12 C13 120.7(5) . . ? 
C8 C13 C12 119.0(5) . . ? 
N4 C14 C15 123.1(4) . . ? 
C14 C15 C16 118.9(4) . . ? 
C17 C16 C15 119.6(4) . . ? 
C16 C17 C18 119.6(4) . . ? 
N4 C18 C17 121.0(4) . . ? 
N4 C18 C19 114.8(4) . . ? 
C17 C18 C19 124.3(4) . . ? 
N5 C19 C18 114.5(4) . . ? 
O2 C20 N6 126.1(3) . . ? 
O2 C20 C21 117.9(4) . . ? 
N6 C20 C21 116.0(3) . . ? 
C26 C21 C22 118.2(4) . . ? 
C26 C21 C20 121.1(4) . . ? 
C22 C21 C20 120.6(4) . . ? 
C23 C22 C21 120.6(4) . . ? 
C22 C23 C24 120.7(5) . . ? 
C23 C24 C25 119.1(4) . . ? 
C24 C25 C26 120.4(5) . . ? 
C21 C26 C25 120.9(4) . . ? 

_diffrn_measured_fraction_theta_max    0.974 
_diffrn_reflns_theta_full              24.97 
_diffrn_measured_fraction_theta_full   0.974 
_refine_diff_density_max    0.294 
_refine_diff_density_min   -0.300 
_refine_diff_density_rms    0.069 

******************************* End of File *******************************

data_[Ru(path)2]

_database_code_CSD	175555


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C28 H24 N6 O2 Ru' 
_chemical_formula_weight          577.60 

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            Monoclinic 
_symmetry_space_group_name_H-M    'P21/n' 

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                    8.7422(17) 
_cell_length_b                    8.6826(19) 
_cell_length_c                    33.738(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  94.986(15) 
_cell_angle_gamma                 90.00 
_cell_volume                      2551.2(8) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     298 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       9.69 
_cell_measurement_theta_max       10.61 

_exptl_crystal_description        'blocks' 
_exptl_crystal_colour             'brown' 
_exptl_crystal_size_max           0.44 
_exptl_crystal_size_mid           0.32 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     1.504 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1176 
_exptl_absorpt_coefficient_mu     0.652 
_exptl_absorpt_correction_type    'empirical based on psi-scan' 
_exptl_absorpt_correction_T_min   0.94 
_exptl_absorpt_correction_T_max   0.99 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       298 
_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   'Enraf-Nonius Mach3 four-circle' 
_diffrn_measurement_method        'Profile data from omega' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   90 
_diffrn_standards_decay_%         none 
_diffrn_reflns_number             4822 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0666 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -40 
_diffrn_reflns_limit_l_max        39 
_diffrn_reflns_theta_min          1.21 
_diffrn_reflns_theta_max          24.99 
_reflns_number_total              4492 
_reflns_number_gt                 2882 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'CAD4 Software (Enraf-Nonius, 1989)' 
_computing_cell_refinement        'CAD4 Software (Enraf-Nonius, 1989)' 
_computing_data_reduction         'WinGX (Farrugia, 1999)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ORTEX 6a (McArdle, 1995)' 
_computing_publication_material   'SHELXL-97' 

_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 w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+5.3373P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4492 
_refine_ls_number_parameters      336 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1078 
_refine_ls_R_factor_gt            0.0573 
_refine_ls_wR_factor_ref          0.1465 
_refine_ls_wR_factor_gt           0.1258 
_refine_ls_goodness_of_fit_ref    1.050 
_refine_ls_restrained_S_all       1.050 
_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_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Ru Ru 0.69529(6) 0.06564(6) 0.123575(15) 0.04013(18) Uani 1 d . . . 
O1 O 0.8006(5) -0.1520(5) 0.13045(12) 0.0422(10) Uani 1 d . . . 
O2 O 0.8846(5) 0.1549(5) 0.09645(13) 0.0496(12) Uani 1 d . . . 
N1 N 0.6198(6) 0.2753(6) 0.14185(16) 0.0459(14) Uani 1 d . . . 
N2 N 0.7636(6) 0.0588(7) 0.18052(14) 0.0396(12) Uani 1 d . . . 
N3 N 0.8366(6) -0.0709(6) 0.19586(14) 0.0417(12) Uani 1 d . . . 
N4 N 0.4828(6) -0.0219(7) 0.12490(16) 0.0479(14) Uani 1 d . . . 
N5 N 0.6249(6) 0.0697(8) 0.06694(15) 0.0548(15) Uani 1 d . . . 
N6 N 0.7194(7) 0.1261(8) 0.03973(17) 0.0659(19) Uani 1 d . . . 
C1 C 0.5424(9) 0.3833(9) 0.1204(2) 0.061(2) Uani 1 d . . . 
H1 H 0.5231 0.3693 0.0931 0.073 Uiso 1 calc R . . 
C2 C 0.4901(11) 0.5156(10) 0.1376(3) 0.080(3) Uani 1 d . . . 
H2 H 0.4349 0.5888 0.1222 0.097 Uiso 1 calc R . . 
C3 C 0.5206(11) 0.5375(9) 0.1779(3) 0.076(3) Uani 1 d . . . 
H3 H 0.4859 0.6257 0.1899 0.091 Uiso 1 calc R . . 
C4 C 0.6013(9) 0.4301(8) 0.1998(2) 0.0588(19) Uani 1 d . . . 
H4 H 0.6235 0.4444 0.2270 0.071 Uiso 1 calc R . . 
C5 C 0.6507(8) 0.2989(8) 0.18151(19) 0.0460(16) Uani 1 d . . . 
C6 C 0.7334(8) 0.1761(8) 0.20241(19) 0.0479(17) Uani 1 d . . . 
H6 H 0.7630 0.1804 0.2295 0.058 Uiso 1 calc R . . 
C7 C 0.8501(7) -0.1706(7) 0.16703(18) 0.0389(15) Uani 1 d . . . 
C8 C 0.9271(7) -0.3185(8) 0.17783(19) 0.0423(15) Uani 1 d . . . 
C9 C 1.0046(8) -0.3438(8) 0.2148(2) 0.0543(19) Uani 1 d . . . 
H9 H 1.0069 -0.2667 0.2340 0.065 Uiso 1 calc R . . 
C10 C 1.0780(9) -0.4810(9) 0.2236(2) 0.063(2) Uani 1 d . . . 
H10 H 1.1294 -0.4949 0.2487 0.075 Uiso 1 calc R . . 
C11 C 1.0771(9) -0.5972(8) 0.1964(3) 0.062(2) Uani 1 d . . . 
C12 C 1.0010(9) -0.5736(10) 0.1595(2) 0.065(2) Uani 1 d . . . 
H12 H 0.9986 -0.6517 0.1406 0.078 Uiso 1 calc R . . 
C13 C 0.9279(8) -0.4358(9) 0.1501(2) 0.0521(17) Uani 1 d . . . 
H13 H 0.8787 -0.4217 0.1248 0.062 Uiso 1 calc R . . 
C14 C 1.1562(11) -0.7487(9) 0.2054(3) 0.095(3) Uani 1 d . . . 
H14A H 1.2472 -0.7544 0.1914 0.142 Uiso 1 calc R . . 
H14B H 1.0883 -0.8315 0.1970 0.142 Uiso 1 calc R . . 
H14C H 1.1837 -0.7567 0.2335 0.142 Uiso 1 calc R . . 
C15 C 0.4095(8) -0.0644(8) 0.1562(2) 0.0511(17) Uani 1 d . . . 
H15 H 0.4617 -0.0578 0.1814 0.061 Uiso 1 calc R . . 
C16 C 0.2610(9) -0.1175(9) 0.1532(3) 0.066(2) Uani 1 d . . . 
H16 H 0.2141 -0.1458 0.1758 0.079 Uiso 1 calc R . . 
C17 C 0.1841(10) -0.1281(14) 0.1168(3) 0.097(3) Uani 1 d . . . 
H17 H 0.0825 -0.1610 0.1139 0.116 Uiso 1 calc R . . 
C18 C 0.2576(11) -0.0899(16) 0.0848(3) 0.128(5) Uani 1 d . . . 
H18 H 0.2077 -0.1019 0.0595 0.153 Uiso 1 calc R . . 
C19 C 0.4032(9) -0.0341(11) 0.0887(2) 0.072(2) Uani 1 d . . . 
C20 C 0.4895(10) 0.0194(14) 0.0568(2) 0.099(4) Uani 1 d . . . 
H20 H 0.4491 0.0175 0.0304 0.119 Uiso 1 calc R . . 
C21 C 0.8506(9) 0.1667(8) 0.0586(2) 0.0512(18) Uani 1 d . . . 
C22 C 0.9709(8) 0.2277(9) 0.0345(2) 0.0532(19) Uani 1 d . . . 
C23 C 1.0970(13) 0.2903(19) 0.0499(3) 0.155(7) Uani 1 d . . . 
H23 H 1.1107 0.3031 0.0774 0.186 Uiso 1 calc R . . 
C24 C 1.2140(13) 0.340(2) 0.0267(3) 0.175(8) Uani 1 d . . . 
H24 H 1.3038 0.3790 0.0396 0.210 Uiso 1 calc R . . 
C25 C 1.2029(10) 0.3328(12) -0.0118(3) 0.077(3) Uani 1 d . . . 
C26 C 1.0828(19) 0.268(3) -0.0262(3) 0.268(14) Uani 1 d . . . 
H26 H 1.0701 0.2536 -0.0536 0.322 Uiso 1 calc R . . 
C27 C 0.9654(18) 0.217(3) -0.0032(3) 0.279(15) Uani 1 d . . . 
H27 H 0.8785 0.1730 -0.0164 0.335 Uiso 1 calc R . . 
C28 C 1.3266(12) 0.3886(13) -0.0360(3) 0.109(4) Uani 1 d . . . 
H28A H 1.3038 0.3581 -0.0632 0.163 Uiso 1 calc R . . 
H28B H 1.4230 0.3447 -0.0258 0.163 Uiso 1 calc R . . 
H28C H 1.3327 0.4989 -0.0344 0.163 Uiso 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 
Ru 0.0442(3) 0.0428(3) 0.0332(3) -0.0002(3) 0.0024(2) 0.0030(3) 
O1 0.043(3) 0.044(3) 0.039(2) -0.003(2) 0.000(2) 0.003(2) 
O2 0.051(3) 0.059(3) 0.039(3) 0.001(2) 0.008(2) -0.011(2) 
N1 0.060(4) 0.039(3) 0.039(3) -0.005(3) 0.006(3) 0.004(3) 
N2 0.042(3) 0.046(3) 0.030(3) 0.002(3) 0.003(2) 0.004(3) 
N3 0.051(3) 0.039(3) 0.035(3) 0.001(3) 0.001(2) 0.007(3) 
N4 0.042(3) 0.056(4) 0.046(3) 0.003(3) 0.008(3) 0.005(3) 
N5 0.050(3) 0.078(4) 0.036(3) 0.001(3) 0.002(3) -0.010(4) 
N6 0.055(4) 0.105(5) 0.037(3) 0.001(3) 0.000(3) -0.018(4) 
C1 0.075(6) 0.059(5) 0.049(4) 0.008(4) 0.007(4) 0.015(4) 
C2 0.113(8) 0.055(5) 0.074(6) 0.010(5) 0.007(5) 0.033(5) 
C3 0.105(7) 0.049(5) 0.076(6) -0.002(4) 0.020(5) 0.023(5) 
C4 0.090(6) 0.040(4) 0.047(4) -0.003(4) 0.013(4) 0.005(4) 
C5 0.058(4) 0.040(4) 0.041(4) -0.001(3) 0.008(3) 0.001(3) 
C6 0.064(5) 0.048(4) 0.032(4) -0.004(3) 0.003(3) 0.001(4) 
C7 0.036(3) 0.043(4) 0.038(4) 0.004(3) 0.002(3) -0.004(3) 
C8 0.042(4) 0.041(4) 0.043(4) -0.001(3) 0.005(3) -0.003(3) 
C9 0.064(5) 0.047(4) 0.051(4) -0.005(4) 0.002(4) 0.003(4) 
C10 0.067(5) 0.055(5) 0.062(5) 0.006(4) -0.018(4) 0.011(4) 
C11 0.053(5) 0.046(5) 0.085(6) 0.000(4) -0.004(4) 0.005(4) 
C12 0.065(5) 0.057(5) 0.072(5) -0.019(5) 0.003(4) 0.004(5) 
C13 0.053(4) 0.051(4) 0.051(4) -0.008(4) 0.000(3) 0.004(4) 
C14 0.100(7) 0.049(5) 0.128(9) 0.001(5) -0.022(6) 0.022(5) 
C15 0.057(4) 0.047(4) 0.050(4) 0.003(4) 0.009(3) 0.006(4) 
C16 0.059(5) 0.073(6) 0.069(6) 0.008(4) 0.024(4) -0.004(4) 
C17 0.053(5) 0.150(10) 0.087(8) 0.017(7) 0.011(5) -0.028(6) 
C18 0.066(6) 0.240(16) 0.074(6) 0.018(9) -0.011(5) -0.062(9) 
C19 0.053(5) 0.106(7) 0.054(5) -0.001(5) -0.001(4) -0.015(5) 
C20 0.060(5) 0.190(12) 0.046(5) -0.006(6) -0.005(4) -0.034(7) 
C21 0.064(5) 0.049(4) 0.041(4) -0.002(3) 0.013(4) -0.002(4) 
C22 0.054(5) 0.064(5) 0.042(4) 0.000(4) 0.009(3) -0.005(4) 
C23 0.123(9) 0.294(19) 0.048(5) -0.001(8) 0.009(6) -0.128(12) 
C24 0.106(9) 0.35(2) 0.070(7) 0.019(11) 0.005(6) -0.128(12) 
C25 0.075(6) 0.103(7) 0.055(5) -0.008(5) 0.021(4) -0.023(6) 
C26 0.227(17) 0.54(4) 0.049(7) -0.068(12) 0.051(8) -0.27(2) 
C27 0.209(15) 0.58(4) 0.052(6) -0.063(13) 0.046(8) -0.29(2) 
C28 0.101(8) 0.127(10) 0.105(8) 0.023(7) 0.044(6) -0.028(7) 

_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 
Ru N5 1.956(5) . ? 
Ru N2 1.963(5) . ? 
Ru N4 2.011(5) . ? 
Ru N1 2.050(5) . ? 
Ru O1 2.106(4) . ? 
Ru O2 2.108(4) . ? 
O1 C7 1.282(7) . ? 
O2 C21 1.290(8) . ? 
N1 C1 1.333(8) . ? 
N1 C5 1.357(8) . ? 
N2 C6 1.299(8) . ? 
N2 N3 1.373(7) . ? 
N3 C7 1.315(8) . ? 
N4 C15 1.335(8) . ? 
N4 C19 1.356(9) . ? 
N5 C20 1.280(9) . ? 
N5 N6 1.378(8) . ? 
N6 C21 1.311(8) . ? 
C1 C2 1.384(11) . ? 
C2 C3 1.374(11) . ? 
C3 C4 1.350(10) . ? 
C4 C5 1.383(9) . ? 
C5 C6 1.438(9) . ? 
C7 C8 1.481(9) . ? 
C8 C13 1.383(9) . ? 
C8 C9 1.385(9) . ? 
C9 C10 1.373(10) . ? 
C10 C11 1.364(10) . ? 
C11 C12 1.374(10) . ? 
C11 C14 1.504(10) . ? 
C12 C13 1.380(10) . ? 
C15 C16 1.373(10) . ? 
C16 C17 1.353(11) . ? 
C17 C18 1.344(12) . ? 
C18 C19 1.358(11) . ? 
C19 C20 1.445(11) . ? 
C21 C22 1.482(9) . ? 
C22 C27 1.272(12) . ? 
C22 C23 1.296(11) . ? 
C23 C24 1.409(13) . ? 
C24 C25 1.295(12) . ? 
C25 C26 1.250(13) . ? 
C25 C28 1.491(11) . ? 
C26 C27 1.412(14) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
N5 Ru N2 179.0(2) . . ? 
N5 Ru N4 79.4(2) . . ? 
N2 Ru N4 99.8(2) . . ? 
N5 Ru N1 101.3(2) . . ? 
N2 Ru N1 79.1(2) . . ? 
N4 Ru N1 90.4(2) . . ? 
N5 Ru O1 102.8(2) . . ? 
N2 Ru O1 76.8(2) . . ? 
N4 Ru O1 93.1(2) . . ? 
N1 Ru O1 155.92(19) . . ? 
N5 Ru O2 76.2(2) . . ? 
N2 Ru O2 104.64(19) . . ? 
N4 Ru O2 155.6(2) . . ? 
N1 Ru O2 95.1(2) . . ? 
O1 Ru O2 91.47(17) . . ? 
C7 O1 Ru 109.1(4) . . ? 
C21 O2 Ru 109.7(4) . . ? 
C1 N1 C5 118.5(6) . . ? 
C1 N1 Ru 128.5(5) . . ? 
C5 N1 Ru 112.9(4) . . ? 
C6 N2 N3 122.7(5) . . ? 
C6 N2 Ru 118.2(4) . . ? 
N3 N2 Ru 119.1(4) . . ? 
C7 N3 N2 109.2(5) . . ? 
C15 N4 C19 116.6(6) . . ? 
C15 N4 Ru 129.1(5) . . ? 
C19 N4 Ru 114.3(5) . . ? 
C20 N5 N6 122.4(6) . . ? 
C20 N5 Ru 117.5(5) . . ? 
N6 N5 Ru 120.1(4) . . ? 
C21 N6 N5 108.8(6) . . ? 
N1 C1 C2 121.8(7) . . ? 
C3 C2 C1 119.2(8) . . ? 
C4 C3 C2 119.5(7) . . ? 
C3 C4 C5 119.6(7) . . ? 
N1 C5 C4 121.4(6) . . ? 
N1 C5 C6 114.8(6) . . ? 
C4 C5 C6 123.8(6) . . ? 
N2 C6 C5 114.9(6) . . ? 
O1 C7 N3 125.8(6) . . ? 
O1 C7 C8 117.0(6) . . ? 
N3 C7 C8 117.2(5) . . ? 
C13 C8 C9 117.5(6) . . ? 
C13 C8 C7 120.1(6) . . ? 
C9 C8 C7 122.4(6) . . ? 
C10 C9 C8 121.0(7) . . ? 
C11 C10 C9 121.4(7) . . ? 
C10 C11 C12 118.2(7) . . ? 
C10 C11 C14 122.4(8) . . ? 
C12 C11 C14 119.4(8) . . ? 
C11 C12 C13 121.1(7) . . ? 
C12 C13 C8 120.8(7) . . ? 
N4 C15 C16 123.4(7) . . ? 
C17 C16 C15 118.8(8) . . ? 
C18 C17 C16 118.6(8) . . ? 
C17 C18 C19 121.2(9) . . ? 
N4 C19 C18 121.3(8) . . ? 
N4 C19 C20 112.7(7) . . ? 
C18 C19 C20 126.0(8) . . ? 
N5 C20 C19 116.1(7) . . ? 
O2 C21 N6 125.2(6) . . ? 
O2 C21 C22 117.2(6) . . ? 
N6 C21 C22 117.6(6) . . ? 
C27 C22 C23 112.9(9) . . ? 
C27 C22 C21 123.7(8) . . ? 
C23 C22 C21 123.3(7) . . ? 
C22 C23 C24 122.5(9) . . ? 
C25 C24 C23 123.3(10) . . ? 
C26 C25 C24 113.4(9) . . ? 
C26 C25 C28 123.9(9) . . ? 
C24 C25 C28 122.6(9) . . ? 
C25 C26 C27 123.6(10) . . ? 
C22 C27 C26 124.1(11) . . ? 

_diffrn_measured_fraction_theta_max    0.932 
_diffrn_reflns_theta_full              24.99 
_diffrn_measured_fraction_theta_full   0.932 
_refine_diff_density_max    0.897 
_refine_diff_density_min   -0.708 
_refine_diff_density_rms    0.097 

******************************* End of File *******************************

data_[Ru(Hpabh)2(CH3CN)2](ClO4)2.H2O

_database_code_CSD	175556


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C30 H30 Cl2 N8 O11 Ru' 
_chemical_formula_weight          850.59 

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' 
'Cl'  'Cl'   0.1484   0.1585 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Ru'  'Ru'  -1.2594   0.8363 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    'P21/n' 

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                    10.750(2) 
_cell_length_b                    27.396(5) 
_cell_length_c                    13.087(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  95.054(16) 
_cell_angle_gamma                 90.00 
_cell_volume                      3839.3(12) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     298 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       9.51 
_cell_measurement_theta_max       10.67 

_exptl_crystal_description        'blocks' 
_exptl_crystal_colour             'yellow' 
_exptl_crystal_size_max           0.49 
_exptl_crystal_size_mid           0.48 
_exptl_crystal_size_min           0.44 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     1.472 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1728 
_exptl_absorpt_coefficient_mu     0.612 
_exptl_absorpt_correction_type    'empirical based on psi-scan' 
_exptl_absorpt_correction_T_min   0.96 
_exptl_absorpt_correction_T_max   0.99 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       298 
_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   'Enraf-Nonius Mach3 four-circle' 
_diffrn_measurement_method        'Profile data from omega' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   90 
_diffrn_standards_decay_%         none 
_diffrn_reflns_number             6875 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0474 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        32 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          1.49 
_diffrn_reflns_theta_max          24.98 
_reflns_number_total              6707 
_reflns_number_gt                 4251 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'CAD4 Software (Enraf-Nonius, 1989)' 
_computing_cell_refinement        'CAD4 Software (Enraf-Nonius, 1989)' 
_computing_data_reduction         'WinGX (Farrugia, 1999)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ORTEX 6a (McArdle, 1995)' 
_computing_publication_material   'SHELXL-97' 

_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 w=1/[\s^2^(Fo^2^)+(0.1121P)^2^+14.1446P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4251 
_refine_ls_number_parameters      470 
_refine_ls_number_restraints      9 
_refine_ls_R_factor_all           0.1176 
_refine_ls_R_factor_gt            0.0705 
_refine_ls_wR_factor_ref          0.2231 
_refine_ls_wR_factor_gt           0.1912 
_refine_ls_goodness_of_fit_ref    1.025 
_refine_ls_restrained_S_all       1.027 
_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_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Ru Ru 0.74961(5) 0.19061(2) 0.65465(4) 0.0414(2) Uani 1 d . . . 
Cl1 Cl 0.7126(3) 0.05571(11) 0.3597(3) 0.0953(9) Uani 1 d . . . 
Cl2 Cl 1.25445(19) 0.18711(9) 0.65859(17) 0.0634(6) Uani 1 d . . . 
O1 O 0.9861(8) 0.2055(3) 0.3619(7) 0.126(3) Uani 1 d . . . 
O2 O 0.6951(11) 0.1622(4) 0.9947(6) 0.167(5) Uani 1 d . . . 
O3 O 0.7393(8) 0.0991(3) 0.3100(7) 0.118(3) Uani 1 d . . . 
O4 O 0.7577(9) 0.0620(3) 0.4660(7) 0.125(3) Uani 1 d . . . 
O5 O 0.5783(9) 0.0503(4) 0.3514(10) 0.165(5) Uani 1 d . . . 
O6 O 0.7712(11) 0.0155(3) 0.3206(8) 0.143(4) Uani 1 d . . . 
O7 O 1.1558(9) 0.1626(4) 0.6902(9) 0.147(4) Uani 1 d . . . 
O8 O 1.2200(13) 0.2063(5) 0.5655(8) 0.188(6) Uani 1 d . . . 
O9 O 1.2857(13) 0.2231(5) 0.7265(9) 0.204(7) Uani 1 d . . . 
O10 O 1.3594(11) 0.1627(6) 0.6534(15) 0.252(9) Uani 1 d . . . 
O11 O 0.404(2) 0.4332(10) 0.614(2) 0.178(9) Uiso 0.50 d P . . 
O11A O 0.062(3) -0.0451(13) 0.989(3) 0.248(14) Uiso 0.50 d P . . 
N1 N 0.6404(5) 0.2441(2) 0.5864(4) 0.0441(14) Uani 1 d . . . 
N2 N 0.8136(6) 0.1943(2) 0.5118(5) 0.0498(15) Uani 1 d . . . 
N3 N 0.9020(6) 0.1622(3) 0.4799(5) 0.0593(18) Uani 1 d . . . 
H3 H 0.9069 0.1346 0.5114 0.071 Uiso 1 calc R . . 
N4 N 0.8681(5) 0.2439(2) 0.7172(5) 0.0474(15) Uani 1 d . . . 
N5 N 0.6891(6) 0.1989(2) 0.7983(5) 0.0453(15) Uani 1 d . . . 
N6 N 0.5970(6) 0.1711(3) 0.8362(5) 0.0562(17) Uani 1 d . . . 
H6 H 0.5305 0.1652 0.7967 0.067 Uiso 1 calc R . . 
N7 N 0.6226(6) 0.1380(2) 0.6079(5) 0.0531(16) Uani 1 d . . . 
N8 N 0.8678(6) 0.1355(2) 0.7042(5) 0.0519(16) Uani 1 d . . . 
C1 C 0.5417(7) 0.2653(3) 0.6237(7) 0.058(2) Uani 1 d . . . 
H1 H 0.5173 0.2549 0.6866 0.070 Uiso 1 calc R . . 
C2 C 0.4743(8) 0.3023(3) 0.5711(7) 0.065(2) Uani 1 d . . . 
H2 H 0.4057 0.3163 0.5985 0.079 Uiso 1 calc R . . 
C3 C 0.5095(9) 0.3176(4) 0.4804(8) 0.077(3) Uani 1 d . . . 
H3A H 0.4667 0.3430 0.4456 0.092 Uiso 1 calc R . . 
C4 C 0.6109(9) 0.2954(4) 0.4380(7) 0.072(3) Uani 1 d . . . 
H4 H 0.6355 0.3052 0.3748 0.087 Uiso 1 calc R . . 
C5 C 0.6731(7) 0.2581(3) 0.4937(6) 0.0518(19) Uani 1 d . . . 
C6 C 0.7706(7) 0.2301(3) 0.4539(6) 0.0533(19) Uani 1 d . . . 
H6A H 0.8009 0.2370 0.3911 0.064 Uiso 1 calc R . . 
C7 C 0.9808(8) 0.1679(3) 0.4070(6) 0.056(2) Uani 1 d . . . 
C8 C 1.0616(7) 0.1266(3) 0.3899(6) 0.057(2) Uani 1 d . . . 
C9 C 1.0677(12) 0.0858(5) 0.4483(10) 0.105(4) Uani 1 d . . . 
H9 H 1.0209 0.0838 0.5045 0.126 Uiso 1 calc R . . 
C10 C 1.1452(12) 0.0458(5) 0.4246(13) 0.122(5) Uani 1 d . . . 
H10 H 1.1444 0.0167 0.4611 0.146 Uiso 1 calc R . . 
C11 C 1.2196(13) 0.0516(7) 0.3476(14) 0.130(6) Uani 1 d . . . 
H11 H 1.2729 0.0264 0.3324 0.156 Uiso 1 calc R . . 
C12 C 1.2180(17) 0.0946(8) 0.2905(16) 0.160(8) Uani 1 d . . . 
H12 H 1.2713 0.0986 0.2389 0.192 Uiso 1 calc R . . 
C13 C 1.1372(12) 0.1303(5) 0.3119(10) 0.106(4) Uani 1 d . . . 
H13 H 1.1331 0.1584 0.2719 0.128 Uiso 1 calc R . . 
C14 C 0.9635(7) 0.2653(3) 0.6763(7) 0.056(2) Uani 1 d . . . 
H14 H 0.9851 0.2545 0.6129 0.067 Uiso 1 calc R . . 
C15 C 1.0311(9) 0.3027(4) 0.7239(9) 0.077(3) Uani 1 d . . . 
H15 H 1.0976 0.3165 0.6933 0.093 Uiso 1 calc R . . 
C16 C 0.9992(10) 0.3199(4) 0.8186(9) 0.084(3) Uani 1 d . . . 
H16 H 1.0415 0.3460 0.8510 0.100 Uiso 1 calc R . . 
C17 C 0.9035(10) 0.2970(3) 0.8623(7) 0.073(3) Uani 1 d . . . 
H17 H 0.8818 0.3070 0.9263 0.088 Uiso 1 calc R . . 
C18 C 0.8397(8) 0.2596(3) 0.8124(6) 0.0532(19) Uani 1 d . . . 
C19 C 0.7405(7) 0.2332(3) 0.8533(6) 0.054(2) Uani 1 d . . . 
H19 H 0.7145 0.2406 0.9174 0.065 Uiso 1 calc R . . 
C20 C 0.6058(10) 0.1526(4) 0.9332(8) 0.087(3) Uani 1 d . . . 
C21 C 0.5079(11) 0.1186(4) 0.9567(9) 0.098(4) Uani 1 d D . . 
C22 C 0.5270(13) 0.0932(5) 1.0514(10) 0.122(5) Uani 1 d D . . 
H22 H 0.6008 0.0981 1.0927 0.146 Uiso 1 calc R . . 
C23 C 0.4380(18) 0.0614(5) 1.0836(13) 0.152(7) Uani 1 d D . . 
H23 H 0.4503 0.0439 1.1445 0.183 Uiso 1 calc R . . 
C24 C 0.3233(19) 0.0575(9) 1.0149(19) 0.271(17) Uani 1 d D . . 
H24 H 0.2563 0.0390 1.0334 0.325 Uiso 1 calc R . . 
C25 C 0.3176(19) 0.0785(10) 0.935(2) 0.54(4) Uani 1 d D . . 
H25 H 0.2470 0.0741 0.8893 0.652 Uiso 1 calc R . . 
C26 C 0.4106(14) 0.1092(8) 0.9061(15) 0.31(2) Uani 1 d D . . 
H26 H 0.3975 0.1240 0.8421 0.370 Uiso 1 calc R . . 
C27 C 0.5539(9) 0.1077(4) 0.5886(8) 0.069(3) Uani 1 d . . . 
C28 C 0.4628(12) 0.0685(5) 0.5640(11) 0.128(5) Uani 1 d . . . 
H28A H 0.4349 0.0557 0.6263 0.191 Uiso 1 calc R . . 
H28B H 0.5012 0.0429 0.5277 0.191 Uiso 1 calc R . . 
H28C H 0.3927 0.0813 0.5219 0.191 Uiso 1 calc R . . 
C29 C 0.9323(8) 0.1032(4) 0.7227(7) 0.065(2) Uani 1 d . . . 
C30 C 1.0133(12) 0.0617(4) 0.7433(11) 0.120(5) Uani 1 d . . . 
H30A H 0.9793 0.0339 0.7059 0.180 Uiso 1 calc R . . 
H30B H 1.0200 0.0546 0.8154 0.180 Uiso 1 calc R . . 
H30C H 1.0946 0.0689 0.7222 0.180 Uiso 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 
Ru 0.0380(3) 0.0459(4) 0.0409(3) 0.0010(3) 0.0065(2) -0.0008(3) 
Cl1 0.096(2) 0.0716(18) 0.120(3) -0.0041(17) 0.0195(18) 0.0099(15) 
Cl2 0.0503(11) 0.0858(15) 0.0551(12) -0.0036(13) 0.0100(9) -0.0030(12) 
O1 0.118(7) 0.127(7) 0.145(7) 0.070(6) 0.085(6) 0.051(5) 
O2 0.199(10) 0.224(11) 0.071(5) 0.047(6) -0.040(6) -0.148(9) 
O3 0.118(7) 0.089(6) 0.146(8) 0.017(6) 0.000(6) 0.012(5) 
O4 0.157(9) 0.113(7) 0.107(7) 0.008(6) 0.018(6) 0.016(6) 
O5 0.100(7) 0.164(10) 0.233(13) -0.007(9) 0.027(8) -0.029(7) 
O6 0.207(11) 0.096(6) 0.131(8) -0.028(6) 0.035(8) 0.055(7) 
O7 0.111(7) 0.179(10) 0.156(9) -0.015(8) 0.044(7) -0.058(7) 
O8 0.228(14) 0.249(14) 0.087(7) 0.068(8) 0.003(8) -0.026(11) 
O9 0.218(13) 0.267(15) 0.138(9) -0.117(10) 0.075(9) -0.130(12) 
O10 0.113(9) 0.232(14) 0.42(3) 0.015(16) 0.076(13) 0.092(10) 
N1 0.039(3) 0.050(3) 0.045(3) -0.005(3) 0.007(3) 0.005(3) 
N2 0.048(3) 0.059(4) 0.044(3) 0.000(3) 0.009(3) 0.005(3) 
N3 0.065(4) 0.056(4) 0.060(4) 0.009(3) 0.028(3) 0.018(3) 
N4 0.040(3) 0.047(4) 0.054(4) 0.005(3) 0.000(3) -0.002(3) 
N5 0.048(3) 0.044(4) 0.044(3) 0.004(3) 0.010(3) -0.004(3) 
N6 0.047(4) 0.069(4) 0.053(4) 0.003(3) 0.008(3) -0.014(3) 
N7 0.051(4) 0.052(4) 0.057(4) -0.007(3) 0.008(3) -0.003(3) 
N8 0.048(4) 0.054(4) 0.054(4) 0.003(3) 0.005(3) 0.003(3) 
C1 0.052(5) 0.065(5) 0.058(5) 0.001(4) 0.003(4) 0.000(4) 
C2 0.059(5) 0.070(6) 0.067(6) -0.001(5) 0.008(4) 0.023(4) 
C3 0.068(6) 0.077(7) 0.083(7) 0.014(5) -0.002(5) 0.031(5) 
C4 0.080(6) 0.081(7) 0.055(5) 0.007(5) 0.001(5) 0.017(5) 
C5 0.051(4) 0.056(5) 0.048(5) 0.005(4) 0.000(4) 0.010(4) 
C6 0.055(5) 0.063(5) 0.043(4) 0.002(4) 0.011(4) 0.004(4) 
C7 0.056(5) 0.067(5) 0.048(5) 0.009(4) 0.013(4) 0.008(4) 
C8 0.051(5) 0.067(5) 0.054(5) -0.012(4) 0.003(4) 0.013(4) 
C9 0.117(10) 0.109(10) 0.094(9) 0.014(8) 0.030(8) 0.055(8) 
C10 0.101(10) 0.076(8) 0.187(15) -0.007(9) 0.004(10) 0.041(7) 
C11 0.082(9) 0.150(14) 0.158(16) -0.073(12) 0.010(9) 0.049(9) 
C12 0.146(15) 0.178(19) 0.168(18) -0.032(16) 0.080(13) 0.036(15) 
C13 0.114(10) 0.112(10) 0.101(9) -0.008(8) 0.052(8) 0.033(8) 
C14 0.045(4) 0.055(5) 0.068(6) 0.011(4) 0.012(4) -0.007(4) 
C15 0.055(5) 0.072(7) 0.105(8) 0.026(6) 0.003(5) -0.017(5) 
C16 0.090(7) 0.065(6) 0.093(8) 0.006(5) -0.008(6) -0.027(5) 
C17 0.092(7) 0.066(6) 0.061(6) -0.005(5) 0.004(5) -0.027(5) 
C18 0.059(5) 0.052(5) 0.048(4) 0.005(4) 0.002(4) -0.003(4) 
C19 0.059(5) 0.060(5) 0.045(4) -0.006(4) 0.011(4) -0.009(4) 
C20 0.091(7) 0.100(8) 0.072(7) 0.000(6) 0.012(6) -0.048(6) 
C21 0.107(9) 0.102(9) 0.088(8) 0.002(7) 0.034(7) -0.043(7) 
C22 0.123(11) 0.146(14) 0.099(10) 0.000(9) 0.026(8) -0.041(10) 
C23 0.179(18) 0.147(15) 0.141(14) 0.008(11) 0.071(13) -0.057(14) 
C24 0.17(2) 0.38(4) 0.26(3) 0.09(3) 0.022(19) -0.19(3) 
C25 0.25(3) 0.77(7) 0.55(5) 0.57(6) -0.28(3) -0.37(4) 
C26 0.133(14) 0.45(4) 0.31(3) 0.30(3) -0.134(17) -0.19(2) 
C27 0.063(6) 0.067(6) 0.080(7) -0.013(5) 0.012(5) -0.006(5) 
C28 0.110(10) 0.105(9) 0.170(13) -0.059(9) 0.029(9) -0.053(8) 
C29 0.056(5) 0.071(6) 0.068(6) 0.014(5) 0.005(4) 0.003(5) 
C30 0.121(10) 0.075(8) 0.163(14) 0.030(8) 0.002(9) 0.047(7) 

_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 
Ru N1 2.036(6) . ? 
Ru N8 2.042(7) . ? 
Ru N7 2.042(7) . ? 
Ru N5 2.055(6) . ? 
Ru N2 2.050(6) . ? 
Ru N4 2.059(6) . ? 
Cl1 O6 1.388(8) . ? 
Cl1 O3 1.397(9) . ? 
Cl1 O4 1.442(10) . ? 
Cl1 O5 1.446(10) . ? 
Cl2 O10 1.318(10) . ? 
Cl2 O8 1.347(10) . ? 
Cl2 O9 1.350(10) . ? 
Cl2 O7 1.351(9) . ? 
O1 C7 1.191(11) . ? 
O2 C20 1.226(12) . ? 
O11 O11A 1.55(4) 2_556 ? 
O11A O11 1.55(4) 2_546 ? 
N1 C1 1.338(9) . ? 
N1 C5 1.347(9) . ? 
N2 C6 1.300(9) . ? 
N2 N3 1.386(8) . ? 
N3 C7 1.340(10) . ? 
N4 C14 1.334(9) . ? 
N4 C18 1.378(10) . ? 
N5 C19 1.279(9) . ? 
N5 N6 1.375(8) . ? 
N6 C20 1.363(12) . ? 
N7 C27 1.126(11) . ? 
N8 C29 1.138(10) . ? 
C1 C2 1.393(11) . ? 
C2 C3 1.345(14) . ? 
C3 C4 1.405(13) . ? 
C4 C5 1.392(11) . ? 
C5 C6 1.434(10) . ? 
C7 C8 1.455(11) . ? 
C8 C9 1.351(14) . ? 
C8 C13 1.363(13) . ? 
C9 C10 1.427(15) . ? 
C10 C11 1.35(2) . ? 
C11 C12 1.39(2) . ? 
C12 C13 1.356(19) . ? 
C14 C15 1.374(12) . ? 
C15 C16 1.396(15) . ? 
C16 C17 1.372(14) . ? 
C17 C18 1.366(11) . ? 
C18 C19 1.432(11) . ? 
C20 C21 1.459(13) . ? 
C21 C26 1.215(16) . ? 
C21 C22 1.420(16) . ? 
C22 C23 1.387(17) . ? 
C23 C24 1.46(2) . ? 
C24 C25 1.19(2) . ? 
C25 C26 1.38(2) . ? 
C27 C28 1.470(13) . ? 
C29 C30 1.443(13) . ? 

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 
N1 Ru N8 172.3(2) . . ? 
N1 Ru N7 91.8(3) . . ? 
N8 Ru N7 87.4(3) . . ? 
N1 Ru N5 96.0(2) . . ? 
N8 Ru N5 91.7(3) . . ? 
N7 Ru N5 95.5(3) . . ? 
N1 Ru N2 78.0(2) . . ? 
N8 Ru N2 94.4(3) . . ? 
N7 Ru N2 91.8(3) . . ? 
N5 Ru N2 170.8(2) . . ? 
N1 Ru N4 88.7(2) . . ? 
N8 Ru N4 93.0(2) . . ? 
N7 Ru N4 173.5(3) . . ? 
N5 Ru N4 78.0(2) . . ? 
N2 Ru N4 94.7(3) . . ? 
O6 Cl1 O3 112.6(7) . . ? 
O6 Cl1 O4 109.0(6) . . ? 
O3 Cl1 O4 106.3(6) . . ? 
O6 Cl1 O5 111.9(7) . . ? 
O3 Cl1 O5 107.3(7) . . ? 
O4 Cl1 O5 109.5(7) . . ? 
O10 Cl2 O8 108.6(10) . . ? 
O10 Cl2 O9 103.9(10) . . ? 
O8 Cl2 O9 110.1(10) . . ? 
O10 Cl2 O7 117.5(10) . . ? 
O8 Cl2 O7 108.0(8) . . ? 
O9 Cl2 O7 108.5(7) . . ? 
C1 N1 C5 119.0(7) . . ? 
C1 N1 Ru 126.6(5) . . ? 
C5 N1 Ru 114.4(5) . . ? 
C6 N2 N3 121.4(6) . . ? 
C6 N2 Ru 116.0(5) . . ? 
N3 N2 Ru 122.5(5) . . ? 
C7 N3 N2 129.3(7) . . ? 
C14 N4 C18 117.7(7) . . ? 
C14 N4 Ru 128.5(6) . . ? 
C18 N4 Ru 113.7(5) . . ? 
C19 N5 N6 119.5(7) . . ? 
C19 N5 Ru 116.1(5) . . ? 
N6 N5 Ru 124.4(5) . . ? 
C20 N6 N5 123.3(7) . . ? 
C27 N7 Ru 175.3(8) . . ? 
C29 N8 Ru 173.6(7) . . ? 
N1 C1 C2 122.0(8) . . ? 
C3 C2 C1 119.2(8) . . ? 
C2 C3 C4 120.1(8) . . ? 
C5 C4 C3 117.8(9) . . ? 
N1 C5 C4 121.9(7) . . ? 
N1 C5 C6 115.7(7) . . ? 
C4 C5 C6 122.4(8) . . ? 
N2 C6 C5 115.2(7) . . ? 
O1 C7 N3 121.0(8) . . ? 
O1 C7 C8 122.7(8) . . ? 
N3 C7 C8 116.3(8) . . ? 
C9 C8 C13 118.8(9) . . ? 
C9 C8 C7 123.7(9) . . ? 
C13 C8 C7 117.4(9) . . ? 
C8 C9 C10 120.9(12) . . ? 
C11 C10 C9 117.9(14) . . ? 
C10 C11 C12 121.3(13) . . ? 
C13 C12 C11 118.5(16) . . ? 
C12 C13 C8 122.4(14) . . ? 
N4 C14 C15 122.8(9) . . ? 
C14 C15 C16 119.5(9) . . ? 
C17 C16 C15 118.0(9) . . ? 
C18 C17 C16 120.4(10) . . ? 
C17 C18 N4 121.7(8) . . ? 
C17 C18 C19 124.0(8) . . ? 
N4 C18 C19 114.3(7) . . ? 
N5 C19 C18 117.4(7) . . ? 
O2 C20 N6 121.3(9) . . ? 
O2 C20 C21 122.4(11) . . ? 
N6 C20 C21 116.2(10) . . ? 
C26 C21 C22 115.0(12) . . ? 
C26 C21 C20 128.6(13) . . ? 
C22 C21 C20 116.4(12) . . ? 
C23 C22 C21 121.5(14) . . ? 
C22 C23 C24 115.2(16) . . ? 
C25 C24 C23 118.6(17) . . ? 
C24 C25 C26 123.3(19) . . ? 
C21 C26 C25 126.2(16) . . ? 
N7 C27 C28 179.2(10) . . ? 
N8 C29 C30 178.4(11) . . ? 

_diffrn_measured_fraction_theta_max    0.972 
_diffrn_reflns_theta_full              24.98 
_diffrn_measured_fraction_theta_full   0.972 
_refine_diff_density_max    1.25 
_refine_diff_density_min   -0.93 
_refine_diff_density_rms    0.122 

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