data_shelxl 



_publ_contact_author_name 'Werner Kaminsky'

_publ_contact_author_address

;

Department of Chemistry, BOX 351700

University of Washington

Seattle, WA 98195

USA

;

_publ_contact_author_email 'wernerka@u.washington.edu'

_publ_requested_journal 'Journal title here'

_publ_section_title 

;

title here

;



loop_

_publ_author_name

_publ_author_address

'Adam Wu'

;

Department of Chemistry Univ. of Washington Seattle, WA 98195 USA

;

'Rodney Swartz'

;

Department of Chemistry Univ. of Washington Seattle, WA 98195 USA

;

'Werner Kaminsky'

;

Department of Chemistry Univ. of Washington Seattle, WA 98195 USA

;

'James Mayer' 

;

Department of Chemistry Univ. of Washington Seattle, WA 98195 USA

;



_publ_section_abstract 

;

Abstract here

;

_publ_section_comment

;

Details and comments here

;



_publ_section_exptl_prep

;

details of preparation here 

;



_publ_section_exptl_refinement

;

 All H atoms were initially located in a difference Fourier map and were 

 refined with a riding  model. H atoms were placed in geometrically 

 idealised positions and constrained to ride on their parent atoms with 

 C---H distances in the range 0.95-1.00 \%A. U~iso~ values were fixed 

 such that they were 1.2U~eq~ of their parent atom U~eq~ for CH's and 

 1.5U~eq~ of their parent atom U~eq~ in case of methyl groups.

;



_publ_section_references

;

Altomare, A.; Cascarano, G.; Giacovazzo, C.; Burla, M.C.; Polidori, G.;

Camalli, M. (1994) J. Appl. Cryst. 27, 435-442.



Beurskens, P.T., Admiraal, G., Beurskens, G., Bosman, W. P., 

Garcia-Granada, S., Gould, R. O., Smits, J. M. M. & Smykalla, C. 

(1996) The DIRDIF96 Program System. Technical Report of the 

Crystallography Laboratory, University of Nijmegen, The Netherlands.



MacKay, S.; Gilmore, C.J.; Edwards, C.; Tremayne, M.; Stewart, N.; 

Shankland, K. (1998) "maXus: a computer program for the solution and

refinement of crystal structures from diffraction data" University of 

Glasgow, Scotland, UK, Nonius BV, Delft, The Netherlands and 

MacScience Co. Ltd., Yokohama, Japan.



Otwinowski, Z.; Minor, W. (1996) Methods in Enzymology, 276, 307-326.



Sheldrick, G. M. (1997) SHELXL97 University of G\"ottingen, Germany.

;

 

_audit_creation_method            SHELXL-97 

_chemical_name_systematic 

; 

 ? 

; 

_chemical_name_common             'AW15' 

_chemical_melting_point           ? 

_chemical_formula_moiety          'C18 H21 N3 O4 Ru, 0.5(C6 H6)' 

_chemical_formula_sum 

 'C21 H24 N3 O4 Ru' 



_chemical_formula_weight          483.50 

 

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    'P 21/c'

_symmetry_space_group_name_Hall   '-P 2ybc'

_symmetry_Int_Tables_number        14 

 

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                    7.5358(6) 

_cell_length_b                    15.9357(14) 

_cell_length_c                    17.595(2) 

_cell_angle_alpha                 90.00 

_cell_angle_beta                  106.260(3) 

_cell_angle_gamma                 90.00 

_cell_volume                      2028.5(3) 

_cell_formula_units_Z             4 

_cell_measurement_temperature     130(2) 

_cell_measurement_reflns_used     594 

 

_exptl_crystal_description        plate 

_exptl_crystal_colour             brown 

_exptl_crystal_size_max           0.24 

_exptl_crystal_size_mid           0.17 

_exptl_crystal_size_min           0.12 

_exptl_crystal_density_meas       ? 

_exptl_crystal_density_diffrn     1.583 

_exptl_crystal_density_method     'not measured' 

_exptl_crystal_F_000              988 

_exptl_absorpt_coefficient_mu     0.806 

_exptl_absorpt_correction_type    'multi-scan' 

_exptl_absorpt_correction_T_min   0.8302 

_exptl_absorpt_correction_T_max   0.9095 

_exptl_absorpt_process_details    'HKL2000' 

 

_exptl_special_details 

; 

 Data was collected with \w and \f scans in 

 2^o^ increments  with 100 second  exposures

 per degree.  Crystal-to-detector distance was 30 mm.

 40023 full and partial reflection were integrated.

; 

 

_diffrn_ambient_temperature       130(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   'Nonius KappaCCD' 

_diffrn_measurement_method        '\f and \w scans'

_diffrn_reflns_number             6807 

_diffrn_reflns_av_R_equivalents   0.0992 

_diffrn_reflns_av_sigmaI/netI     0.1488 

_diffrn_reflns_limit_h_min        -9 

_diffrn_reflns_limit_h_max        9 

_diffrn_reflns_limit_k_min        -19 

_diffrn_reflns_limit_k_max        19 

_diffrn_reflns_limit_l_min        -21 

_diffrn_reflns_limit_l_max        21 

_diffrn_reflns_theta_min          2.41 

_diffrn_reflns_theta_max          25.49 

_reflns_number_total              3652 

_reflns_number_gt                 1927 

_reflns_threshold_expression      >2sigma(I) 

 

_computing_data_collection        'KappaCCD' 

_computing_cell_refinement        'HKL Scalepack (Otwinowski & Minor 1997)'    

_computing_data_reduction         'HKL Scalepack (Otwinowski & Minor 1997)'   

_computing_structure_solution     'SIR97' 

_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'  

_computing_molecular_graphics     'maXus, Zortep'   

_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^)+(0.0602P)^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        0.0059(8) 

_refine_ls_extinction_expression 

 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 

_refine_ls_number_reflns          3652 

_refine_ls_number_parameters      267 

_refine_ls_number_restraints      0 

_refine_ls_R_factor_all           0.1439 

_refine_ls_R_factor_gt            0.0649 

_refine_ls_wR_factor_ref          0.1649 

_refine_ls_wR_factor_gt           0.1309 

_refine_ls_goodness_of_fit_ref    0.984 

_refine_ls_restrained_S_all       0.984 

_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 0.79519(10) 0.45418(5) 0.18768(5) 0.0444(3) Uani 1 1 d . . . 

O1 O 1.0454(8) 0.4044(4) 0.1909(3) 0.0461(15) Uani 1 1 d . . . 

O2 O 0.7722(8) 0.3882(4) 0.2842(3) 0.0468(15) Uani 1 1 d . . . 

O3 O 0.5441(8) 0.5054(4) 0.1866(4) 0.0463(14) Uani 1 1 d . . . 

O4 O 0.9385(7) 0.5396(4) 0.2685(3) 0.0472(14) Uani 1 1 d . . . 

N1 N 0.6699(9) 0.3709(5) 0.1046(4) 0.0434(17) Uani 1 1 d . . . 

N2 N 0.8028(9) 0.5162(4) 0.0877(5) 0.0447(18) Uani 1 1 d . . . 

N3 N 0.7297(10) 0.5211(4) -0.0434(4) 0.0473(19) Uani 1 1 d . . . 

H3N H 0.6831 0.5067 -0.0933 0.057 Uiso 1 1 calc R . . 

C1 C 1.3182(12) 0.3263(6) 0.2398(6) 0.054(2) Uani 1 1 d . . . 

H1A H 1.3625 0.2796 0.2765 0.064 Uiso 1 1 calc R . . 

H1B H 1.4041 0.3736 0.2544 0.064 Uiso 1 1 calc R . . 

H1C H 1.3107 0.3082 0.1858 0.064 Uiso 1 1 calc R . . 

C2 C 1.1283(11) 0.3532(6) 0.2442(5) 0.045(2) Uani 1 1 d . . . 

C3 C 1.0637(12) 0.3204(6) 0.3050(5) 0.049(2) Uani 1 1 d . . . 

H3 H 1.1408 0.2799 0.3379 0.059 Uiso 1 1 calc R . . 

C4 C 0.8994(12) 0.3399(6) 0.3234(5) 0.049(2) Uani 1 1 d . . . 

C5 C 0.8643(14) 0.3008(6) 0.3965(6) 0.061(3) Uani 1 1 d . . . 

H5A H 0.9803 0.2781 0.4306 0.073 Uiso 1 1 calc R . . 

H5B H 0.7737 0.2554 0.3806 0.073 Uiso 1 1 calc R . . 

H5C H 0.8164 0.3436 0.4256 0.073 Uiso 1 1 calc R . . 

C6 C 0.3307(12) 0.5864(6) 0.2327(6) 0.055(3) Uani 1 1 d . . . 

H6A H 0.3306 0.6237 0.2770 0.066 Uiso 1 1 calc R . . 

H6B H 0.2591 0.5358 0.2357 0.066 Uiso 1 1 calc R . . 

H6C H 0.2750 0.6154 0.1826 0.066 Uiso 1 1 calc R . . 

C7 C 0.5255(12) 0.5624(6) 0.2371(5) 0.048(2) Uani 1 1 d . . . 

C8 C 0.6708(11) 0.6033(6) 0.2914(5) 0.048(2) Uani 1 1 d . . . 

H8 H 0.6364 0.6437 0.3244 0.057 Uiso 1 1 calc R . . 

C9 C 0.8613(12) 0.5920(6) 0.3034(5) 0.046(2) Uani 1 1 d . . . 

C10 C 0.9929(12) 0.6489(6) 0.3635(5) 0.054(2) Uani 1 1 d . . . 

H10A H 0.9344 0.6657 0.4044 0.065 Uiso 1 1 calc R . . 

H10B H 1.0209 0.6989 0.3366 0.065 Uiso 1 1 calc R . . 

H10C H 1.1075 0.6184 0.3882 0.065 Uiso 1 1 calc R . . 

C11 C 0.6159(11) 0.2927(6) 0.1166(6) 0.051(2) Uani 1 1 d . . . 

H11 H 0.6331 0.2753 0.1698 0.061 Uiso 1 1 calc R . . 

C12 C 0.5376(12) 0.2361(6) 0.0577(6) 0.053(2) Uani 1 1 d . . . 

H12 H 0.5066 0.1810 0.0702 0.063 Uiso 1 1 calc R . . 

C13 C 0.5050(12) 0.2617(6) -0.0203(6) 0.054(2) Uani 1 1 d . . . 

H13 H 0.4484 0.2246 -0.0623 0.065 Uiso 1 1 calc R . . 

C14 C 0.5558(11) 0.3415(5) -0.0364(5) 0.044(2) Uani 1 1 d . . . 

H14 H 0.5317 0.3608 -0.0894 0.053 Uiso 1 1 calc R . . 

C15 C 0.6434(11) 0.3934(6) 0.0271(5) 0.047(2) Uani 1 1 d . . . 

C16 C 0.7146(12) 0.4761(6) 0.0211(6) 0.050(2) Uani 1 1 d . . . 

C17 C 0.8290(11) 0.5919(6) -0.0168(5) 0.050(2) Uani 1 1 d . . . 

H17 H 0.8608 0.6353 -0.0477 0.060 Uiso 1 1 calc R . . 

C18 C 0.8731(12) 0.5868(6) 0.0639(6) 0.048(2) Uani 1 1 d . . . 

H18 H 0.9440 0.6275 0.0990 0.057 Uiso 1 1 calc R . . 

C19 C 0.518(2) 0.4754(7) 0.4270(7) 0.077(3) Uani 1 1 d . . . 

H19 H 0.5319 0.4584 0.3772 0.092 Uiso 1 1 calc R . . 

C20 C 0.6668(17) 0.5032(7) 0.4846(9) 0.078(4) Uani 1 1 d . . . 

H20 H 0.7838 0.5059 0.4743 0.094 Uiso 1 1 calc R . . 

C21 C 0.3483(19) 0.4719(7) 0.4407(9) 0.086(4) Uani 1 1 d . . . 

H21 H 0.2429 0.4531 0.4007 0.103 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 0.0396(4) 0.0492(4) 0.0450(4) -0.0003(5) 0.0125(3) 0.0009(4) 

O1 0.047(3) 0.047(4) 0.043(4) 0.009(3) 0.011(3) 0.003(3) 

O2 0.044(3) 0.047(4) 0.047(4) -0.002(3) 0.009(3) -0.002(3) 

O3 0.044(3) 0.054(4) 0.041(4) -0.002(3) 0.011(3) 0.001(3) 

O4 0.042(3) 0.055(4) 0.045(3) 0.002(3) 0.012(3) 0.005(3) 

N1 0.041(4) 0.049(4) 0.043(4) 0.007(4) 0.017(3) -0.001(3) 

N2 0.041(4) 0.040(4) 0.053(5) -0.005(4) 0.014(4) 0.000(3) 

N3 0.050(4) 0.055(5) 0.037(4) 0.003(4) 0.012(3) 0.004(4) 

C1 0.055(6) 0.051(6) 0.057(7) 0.000(5) 0.019(5) 0.012(5) 

C2 0.039(5) 0.053(6) 0.043(5) -0.005(5) 0.010(4) 0.001(4) 

C3 0.047(5) 0.050(6) 0.053(6) 0.004(5) 0.017(4) 0.003(4) 

C4 0.050(5) 0.054(6) 0.041(6) -0.002(5) 0.011(4) 0.002(5) 

C5 0.072(7) 0.064(7) 0.053(6) 0.015(5) 0.026(5) 0.004(5) 

C6 0.047(5) 0.059(6) 0.061(7) -0.014(5) 0.017(5) -0.003(5) 

C7 0.045(5) 0.050(6) 0.046(6) 0.003(5) 0.008(4) -0.008(4) 

C8 0.038(5) 0.054(6) 0.056(6) -0.001(4) 0.021(4) 0.008(4) 

C9 0.049(5) 0.043(5) 0.047(6) 0.005(4) 0.014(4) -0.006(4) 

C10 0.050(5) 0.056(6) 0.057(6) -0.005(5) 0.017(5) 0.001(5) 

C11 0.045(5) 0.056(6) 0.057(6) 0.004(5) 0.022(5) 0.003(4) 

C12 0.052(5) 0.048(6) 0.062(7) -0.002(5) 0.023(5) -0.001(5) 

C13 0.044(5) 0.049(6) 0.069(7) -0.007(5) 0.016(5) 0.002(4) 

C14 0.037(5) 0.050(6) 0.045(6) 0.006(5) 0.011(4) 0.007(4) 

C15 0.034(5) 0.050(6) 0.056(6) 0.001(5) 0.012(4) 0.000(4) 

C16 0.044(5) 0.047(6) 0.064(7) -0.003(5) 0.025(5) 0.005(4) 

C17 0.041(5) 0.060(6) 0.043(6) 0.004(5) 0.004(4) -0.005(4) 

C18 0.046(5) 0.039(5) 0.054(6) -0.002(5) 0.007(4) -0.006(4) 

C19 0.111(10) 0.057(8) 0.062(8) -0.001(6) 0.025(7) -0.013(7) 

C20 0.073(8) 0.049(7) 0.118(12) 0.012(7) 0.035(8) 0.002(6) 

C21 0.092(9) 0.046(7) 0.094(11) 0.008(7) -0.015(7) -0.002(6) 

 

_geom_special_details 

; 

 All esds (except the esd in the dihedral angle between two l.s. planes) 

 are estimated using the full covariance matrix.  The cell esds are taken 

 into account individually in the estimation of esds in distances, angles 

 and torsion angles; correlations between esds in cell parameters are only 

 used when they are defined by crystal symmetry.  An approximate (isotropic) 

 treatment of cell esds is used for estimating esds involving l.s. planes. 

; 

 

loop_ 

 _geom_bond_atom_site_label_1 

 _geom_bond_atom_site_label_2 

 _geom_bond_distance 

 _geom_bond_site_symmetry_2 

 _geom_bond_publ_flag 

Ru1 N1 2.004(7) . ? 

Ru1 N2 2.033(7) . ? 

Ru1 O1 2.031(6) . ? 

Ru1 O4 2.044(6) . ? 

Ru1 O2 2.046(6) . ? 

Ru1 O3 2.056(6) . ? 

O1 C2 1.268(10) . ? 

O2 C4 1.271(10) . ? 

O3 C7 1.305(10) . ? 

O4 C9 1.270(10) . ? 

N1 C11 1.346(11) . ? 

N1 C15 1.369(11) . ? 

N2 C16 1.337(11) . ? 

N2 C18 1.358(10) . ? 

N3 C17 1.362(11) . ? 

N3 C16 1.374(11) . ? 

N3 H3N 0.8800 . ? 

C1 C2 1.516(11) . ? 

C1 H1A 0.9800 . ? 

C1 H1B 0.9800 . ? 

C1 H1C 0.9800 . ? 

C2 C3 1.394(11) . ? 

C3 C4 1.400(11) . ? 

C3 H3 0.9500 . ? 

C4 C5 1.517(12) . ? 

C5 H5A 0.9800 . ? 

C5 H5B 0.9800 . ? 

C5 H5C 0.9800 . ? 

C6 C7 1.498(11) . ? 

C6 H6A 0.9800 . ? 

C6 H6B 0.9800 . ? 

C6 H6C 0.9800 . ? 

C7 C8 1.397(12) . ? 

C8 C9 1.403(11) . ? 

C8 H8 0.9500 . ? 

C9 C10 1.529(12) . ? 

C10 H10A 0.9800 . ? 

C10 H10B 0.9800 . ? 

C10 H10C 0.9800 . ? 

C11 C12 1.376(13) . ? 

C11 H11 0.9500 . ? 

C12 C13 1.386(13) . ? 

C12 H12 0.9500 . ? 

C13 C14 1.380(12) . ? 

C13 H13 0.9500 . ? 

C14 C15 1.397(12) . ? 

C14 H14 0.9500 . ? 

C15 C16 1.438(12) . ? 

C17 C18 1.368(12) . ? 

C17 H17 0.9500 . ? 

C18 H18 0.9500 . ? 

C19 C20 1.358(16) . ? 

C19 C21 1.368(17) . ? 

C19 H19 0.9500 . ? 

C20 C21 1.408(18) 3_666 ? 

C20 H20 0.9500 . ? 

C21 C20 1.408(18) 3_666 ? 

C21 H21 0.9500 . ? 

 

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 Ru1 N2 79.2(3) . . ? 

N1 Ru1 O1 90.3(3) . . ? 

N2 Ru1 O1 87.9(2) . . ? 

N1 Ru1 O4 175.7(2) . . ? 

N2 Ru1 O4 98.1(3) . . ? 

O1 Ru1 O4 86.3(2) . . ? 

N1 Ru1 O2 97.6(3) . . ? 

N2 Ru1 O2 176.3(3) . . ? 

O1 Ru1 O2 94.0(2) . . ? 

O4 Ru1 O2 85.2(2) . . ? 

N1 Ru1 O3 90.7(3) . . ? 

N2 Ru1 O3 92.7(3) . . ? 

O1 Ru1 O3 178.9(3) . . ? 

O4 Ru1 O3 92.7(2) . . ? 

O2 Ru1 O3 85.4(2) . . ? 

C2 O1 Ru1 122.2(5) . . ? 

C4 O2 Ru1 122.4(6) . . ? 

C7 O3 Ru1 122.9(5) . . ? 

C9 O4 Ru1 123.3(5) . . ? 

C11 N1 C15 115.6(8) . . ? 

C11 N1 Ru1 126.9(6) . . ? 

C15 N1 Ru1 117.5(6) . . ? 

C16 N2 C18 105.5(8) . . ? 

C16 N2 Ru1 113.5(6) . . ? 

C18 N2 Ru1 141.0(7) . . ? 

C17 N3 C16 108.3(8) . . ? 

C17 N3 H3N 125.8 . . ? 

C16 N3 H3N 125.8 . . ? 

C2 C1 H1A 109.5 . . ? 

C2 C1 H1B 109.5 . . ? 

H1A C1 H1B 109.5 . . ? 

C2 C1 H1C 109.5 . . ? 

H1A C1 H1C 109.5 . . ? 

H1B C1 H1C 109.5 . . ? 

O1 C2 C3 127.0(8) . . ? 

O1 C2 C1 114.9(7) . . ? 

C3 C2 C1 118.0(8) . . ? 

C2 C3 C4 128.0(9) . . ? 

C2 C3 H3 116.0 . . ? 

C4 C3 H3 116.0 . . ? 

O2 C4 C3 126.1(9) . . ? 

O2 C4 C5 115.1(8) . . ? 

C3 C4 C5 118.7(9) . . ? 

C4 C5 H5A 109.5 . . ? 

C4 C5 H5B 109.5 . . ? 

H5A C5 H5B 109.5 . . ? 

C4 C5 H5C 109.5 . . ? 

H5A C5 H5C 109.5 . . ? 

H5B C5 H5C 109.5 . . ? 

C7 C6 H6A 109.5 . . ? 

C7 C6 H6B 109.5 . . ? 

H6A C6 H6B 109.5 . . ? 

C7 C6 H6C 109.5 . . ? 

H6A C6 H6C 109.5 . . ? 

H6B C6 H6C 109.5 . . ? 

O3 C7 C8 125.3(8) . . ? 

O3 C7 C6 115.7(8) . . ? 

C8 C7 C6 119.0(8) . . ? 

C7 C8 C9 128.0(9) . . ? 

C7 C8 H8 116.0 . . ? 

C9 C8 H8 116.0 . . ? 

O4 C9 C8 126.9(9) . . ? 

O4 C9 C10 115.4(8) . . ? 

C8 C9 C10 117.7(8) . . ? 

C9 C10 H10A 109.5 . . ? 

C9 C10 H10B 109.5 . . ? 

H10A C10 H10B 109.5 . . ? 

C9 C10 H10C 109.5 . . ? 

H10A C10 H10C 109.5 . . ? 

H10B C10 H10C 109.5 . . ? 

N1 C11 C12 125.0(9) . . ? 

N1 C11 H11 117.5 . . ? 

C12 C11 H11 117.5 . . ? 

C13 C12 C11 118.2(9) . . ? 

C13 C12 H12 120.9 . . ? 

C11 C12 H12 120.9 . . ? 

C14 C13 C12 119.4(9) . . ? 

C14 C13 H13 120.3 . . ? 

C12 C13 H13 120.3 . . ? 

C13 C14 C15 118.5(9) . . ? 

C13 C14 H14 120.8 . . ? 

C15 C14 H14 120.8 . . ? 

N1 C15 C14 123.1(8) . . ? 

N1 C15 C16 111.0(8) . . ? 

C14 C15 C16 125.8(9) . . ? 

N2 C16 N3 109.7(8) . . ? 

N2 C16 C15 118.6(9) . . ? 

N3 C16 C15 131.2(9) . . ? 

C18 C17 N3 104.9(8) . . ? 

C18 C17 H17 127.6 . . ? 

N3 C17 H17 127.6 . . ? 

N2 C18 C17 111.5(8) . . ? 

N2 C18 H18 124.2 . . ? 

C17 C18 H18 124.2 . . ? 

C20 C19 C21 119.9(12) . . ? 

C20 C19 H19 120.0 . . ? 

C21 C19 H19 120.0 . . ? 

C19 C20 C21 121.6(12) . 3_666 ? 

C19 C20 H20 119.2 . . ? 

C21 C20 H20 119.2 3_666 . ? 

C19 C21 C20 118.5(12) . 3_666 ? 

C19 C21 H21 120.7 . . ? 

C20 C21 H21 120.7 3_666 . ? 

 

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 

N1 Ru1 O1 C2 -99.7(7) . . . . ? 

N2 Ru1 O1 C2 -178.9(7) . . . . ? 

O4 Ru1 O1 C2 82.8(7) . . . . ? 

O2 Ru1 O1 C2 -2.0(7) . . . . ?  

N1 Ru1 O2 C4 93.7(7) . . . . ? 

O1 Ru1 O2 C4 2.8(7) . . . . ? 

O4 Ru1 O2 C4 -83.1(7) . . . . ? 

O3 Ru1 O2 C4 -176.3(7) . . . . ? 

N1 Ru1 O3 C7 172.7(6) . . . . ? 

N2 Ru1 O3 C7 -108.0(6) . . . . ?  

O4 Ru1 O3 C7 -9.8(6) . . . . ? 

O2 Ru1 O3 C7 75.1(6) . . . . ?  

N2 Ru1 O4 C9 100.4(7) . . . . ? 

O1 Ru1 O4 C9 -172.3(7) . . . . ? 

O2 Ru1 O4 C9 -78.0(7) . . . . ? 

O3 Ru1 O4 C9 7.2(7) . . . . ? 

N2 Ru1 N1 C11 174.2(7) . . . . ? 

O1 Ru1 N1 C11 86.4(7) . . . . ?  

O2 Ru1 N1 C11 -7.7(7) . . . . ? 

O3 Ru1 N1 C11 -93.2(7) . . . . ? 

N2 Ru1 N1 C15 -2.4(6) . . . . ? 

O1 Ru1 N1 C15 -90.2(6) . . . . ?  

O2 Ru1 N1 C15 175.7(6) . . . . ? 

O3 Ru1 N1 C15 90.2(6) . . . . ? 

N1 Ru1 N2 C16 4.4(6) . . . . ? 

O1 Ru1 N2 C16 95.1(6) . . . . ? 

O4 Ru1 N2 C16 -178.9(6) . . . . ?  

O3 Ru1 N2 C16 -85.8(6) . . . . ? 

N1 Ru1 N2 C18 -173.6(9) . . . . ? 

O1 Ru1 N2 C18 -82.8(9) . . . . ? 

O4 Ru1 N2 C18 3.1(9) . . . . ?  

O3 Ru1 N2 C18 96.3(9) . . . . ? 

Ru1 O1 C2 C3 2.8(13) . . . . ? 

Ru1 O1 C2 C1 -176.8(6) . . . . ? 

O1 C2 C3 C4 -3.8(17) . . . . ? 

C1 C2 C3 C4 175.8(9) . . . . ? 

Ru1 O2 C4 C3 -4.3(13) . . . . ? 

Ru1 O2 C4 C5 175.9(6) . . . . ? 

C2 C3 C4 O2 4.6(17) . . . . ? 

C2 C3 C4 C5 -175.5(9) . . . . ? 

Ru1 O3 C7 C8 8.1(12) . . . . ? 

Ru1 O3 C7 C6 -174.1(6) . . . . ? 

O3 C7 C8 C9 -0.4(16) . . . . ? 

C6 C7 C8 C9 -178.0(9) . . . . ? 

Ru1 O4 C9 C8 -2.6(13) . . . . ? 

Ru1 O4 C9 C10 178.3(5) . . . . ? 

C7 C8 C9 O4 -2.8(16) . . . . ? 

C7 C8 C9 C10 176.2(9) . . . . ? 

C15 N1 C11 C12 -0.3(12) . . . . ? 

Ru1 N1 C11 C12 -176.9(6) . . . . ? 

N1 C11 C12 C13 -2.4(13) . . . . ? 

C11 C12 C13 C14 1.6(12) . . . . ? 

C12 C13 C14 C15 1.7(12) . . . . ? 

C11 N1 C15 C14 3.9(11) . . . . ? 

Ru1 N1 C15 C14 -179.2(6) . . . . ? 

C11 N1 C15 C16 -176.9(7) . . . . ? 

Ru1 N1 C15 C16 0.1(9) . . . . ? 

C13 C14 C15 N1 -4.6(12) . . . . ? 

C13 C14 C15 C16 176.2(8) . . . . ? 

C18 N2 C16 N3 0.0(9) . . . . ? 

Ru1 N2 C16 N3 -178.7(5) . . . . ? 

C18 N2 C16 C15 172.7(7) . . . . ? 

Ru1 N2 C16 C15 -5.9(9) . . . . ? 

C17 N3 C16 N2 -0.4(9) . . . . ? 

C17 N3 C16 C15 -172.0(9) . . . . ? 

N1 C15 C16 N2 3.9(11) . . . . ? 

C14 C15 C16 N2 -176.9(8) . . . . ? 

N1 C15 C16 N3 174.9(8) . . . . ? 

C14 C15 C16 N3 -5.9(15) . . . . ? 

C16 N3 C17 C18 0.7(9) . . . . ? 

C16 N2 C18 C17 0.5(10) . . . . ? 

Ru1 N2 C18 C17 178.5(7) . . . . ? 

N3 C17 C18 N2 -0.7(10) . . . . ? 

C21 C19 C20 C21 1(2) . . . 3_666 ? 

C20 C19 C21 C20 -0.6(19) . . . 3_666 ? 

 

_diffrn_measured_fraction_theta_max    0.966 

_diffrn_reflns_theta_full              25.00 

_diffrn_measured_fraction_theta_full   0.985 

_refine_diff_density_max    0.620 

_refine_diff_density_min   -0.780 

_refine_diff_density_rms    0.119