  
data_jyk2s 


  
#=============================================

#  UPDATING SUBMISSION CCDC 934359

#=============================================




#===========
#Author details   
_publ_contact_author_name 'Dr. Benjamin J. Lear'
_publ_contact_author_address
;
Department of Chemistry 
The Pennsylvania State University
University Park Pa 16802
United States
;
_publ_contact_author_email  'bul14@psu.edu'
_publ_contact_author_fax    '+18148653258'
_publ_contact_author_phone  '+18148674625'
_publ_requested_journal  'Dalton Transactions'
_publ_section_title
; 
Synthesis and characterization of ruthenium 
polypyridyl complexes with hydroxypyridine derivatives: Effect of 
protonation and ethylation of the pyridyl nitrogen
;
loop_
_publ_author_name
_publ_author_address
'Juyeong Kim' 
; 
 Department of Chemistry 
 Pennsylvania State University 
 University Park, Pa 16802 
 USA 
; 
'Hemant P. Yennawar' 
; 
 Department of Chemistry 
 Pennsylvania State University 
 University Park, Pa 16802 
 USA 
; 
'Benjamin J. Lear' 
; 
 Department of Chemistry 
 Pennsylvania State University 
 University Park, Pa 16802 
 USA 
; 
#=========================================================
_audit_creation_method            SHELXL-97 
_chemical_name_systematic     ?  
_chemical_name_common             'Ruthenium polypyridyl' 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C25 H20 N5 O2 Ru, P F6, H2 O' 
_chemical_formula_sum 
 'C25 H20 F6 N5 O3 P Ru' 
_chemical_formula_weight          684.50 
  
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' 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ru'  'Ru'  -1.2594   0.8363 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    9.531(3) 
_cell_length_b                    12.004(4) 
_cell_length_c                    13.577(4) 
_cell_angle_alpha                 115.865(6) 
_cell_angle_beta                  102.341(8) 
_cell_angle_gamma                 90.368(7) 
_cell_volume                      1356.6(7) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     180(2) 
_cell_measurement_reflns_used     2816 
_cell_measurement_theta_min       2.449 
_cell_measurement_theta_max       28.115 
  
_exptl_crystal_description        needle 
_exptl_crystal_colour             red 
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.676 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              684 
_exptl_absorpt_coefficient_mu     0.716 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.8414 
_exptl_absorpt_correction_T_max   0.9651 
_exptl_absorpt_process_details    SADABS 
  
_exptl_special_details 
; 
Department of Chemistry 
The Pennsylvania State University 
University Park Pa 16802 
United States 
; 
  
_diffrn_ambient_temperature       180(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   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_reflns_number             7159 
_diffrn_reflns_av_R_equivalents   0.0213 
_diffrn_reflns_av_unetI/netI      0.0438 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          1.72 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              4609 
_reflns_number_gt                 4042 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.1232P)²+1.3655P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4609 
_refine_ls_number_parameters      416 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0691 
_refine_ls_R_factor_gt            0.0610 
_refine_ls_wR_factor_ref          0.1759 
_refine_ls_wR_factor_gt           0.1700 
_refine_ls_goodness_of_fit_ref    1.072 
_refine_ls_restrained_S_all       1.072 
_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 
O3 O 0.9894(13) 0.4471(14) 0.7830(8) 0.057(4) Uani 0.50 1 d P A 2 
P2A P 1.0657(5) 0.5408(5) 0.8849(4) 0.0626(11) Uani 0.50 1 d P B 1 
F4 F 1.213(2) 0.6190(19) 0.911(2) 0.126(7) Uani 0.50 1 d P B 1 
F6 F 0.9891(16) 0.5302(15) 0.7740(9) 0.103(5) Uani 0.50 1 d P B 1 
F5 F 1.0005(14) 0.6541(13) 0.9436(11) 0.101(4) Uani 0.50 1 d P B 1 
F7 F 1.1465(17) 0.5493(15) 1.0013(12) 0.117(5) Uani 0.50 1 d P B 1 
F9 F 1.109(3) 0.4165(15) 0.8154(14) 0.147(7) Uani 0.50 1 d P B 1 
F8 F 0.921(2) 0.4644(14) 0.8674(15) 0.154(7) Uani 0.50 1 d P B 1 
O4 O 1.1823(18) 0.6730(13) 0.9213(16) 0.054(3) Uani 0.50 1 d P C 3 
C1 C 0.4812(9) 1.0140(7) 0.6484(6) 0.0505(18) Uani 1 1 d . . . 
H1 H 0.3971 0.9588 0.6178 0.061 Uiso 1 1 calc R . . 
C2 C 0.4801(12) 1.1252(8) 0.6405(7) 0.067(2) Uani 1 1 d . . . 
H2 H 0.3963 1.1431 0.6031 0.081 Uiso 1 1 calc R . . 
C3 C 0.6021(14) 1.2086(8) 0.6876(8) 0.080(3) Uani 1 1 d . . . 
H3 H 0.6010 1.2848 0.6850 0.096 Uiso 1 1 calc R . . 
C4 C 0.7253(12) 1.1787(7) 0.7385(8) 0.068(2) Uani 1 1 d . . . 
H4 H 0.8099 1.2334 0.7692 0.082 Uiso 1 1 calc R . . 
C5 C 0.7234(8) 1.0671(6) 0.7439(5) 0.0434(16) Uani 1 1 d . . . 
C6 C 0.8508(7) 1.0266(6) 0.7953(5) 0.0435(16) Uani 1 1 d . . . 
C7 C 0.9884(10) 1.0912(9) 0.8352(7) 0.072(3) Uani 1 1 d . . . 
H7 H 1.0035 1.1666 0.8329 0.087 Uiso 1 1 calc R . . 
C8 C 1.1020(9) 1.0421(12) 0.8781(8) 0.089(4) Uani 1 1 d . . . 
H8 H 1.1951 1.0835 0.9043 0.107 Uiso 1 1 calc R . . 
C9 C 1.0766(8) 0.9311(12) 0.8819(7) 0.081(3) Uani 1 1 d . . . 
H9 H 1.1518 0.8976 0.9121 0.097 Uiso 1 1 calc R . . 
C10 C 0.9380(7) 0.8701(8) 0.8402(6) 0.054(2) Uani 1 1 d . . . 
H10 H 0.9212 0.7949 0.8425 0.065 Uiso 1 1 calc R . . 
C11 C 0.2988(7) 0.7489(6) 0.6727(5) 0.0419(15) Uani 1 1 d . . . 
H11 H 0.3045 0.8076 0.7465 0.050 Uiso 1 1 calc R . . 
C12 C 0.1701(7) 0.6804(7) 0.6090(6) 0.0486(17) Uani 1 1 d . . . 
H12 H 0.0891 0.6925 0.6388 0.058 Uiso 1 1 calc R . . 
C13 C 0.1608(7) 0.5926(7) 0.4995(6) 0.0468(17) Uani 1 1 d . . . 
H13 H 0.0734 0.5449 0.4548 0.056 Uiso 1 1 calc R . . 
C14 C 0.2819(7) 0.5763(6) 0.4573(5) 0.0366(14) Uani 1 1 d . . . 
H14 H 0.2779 0.5170 0.3839 0.044 Uiso 1 1 calc R . . 
C15 C 0.4104(6) 0.6498(5) 0.5260(5) 0.0287(12) Uani 1 1 d . . . 
C16 C 0.5452(6) 0.6450(5) 0.4887(5) 0.0291(12) Uani 1 1 d . . . 
C17 C 0.5587(7) 0.5656(6) 0.3819(5) 0.0367(14) Uani 1 1 d . . . 
H17 H 0.4826 0.5059 0.3308 0.044 Uiso 1 1 calc R . . 
C18 C 0.6857(7) 0.5752(6) 0.3511(6) 0.0416(15) Uani 1 1 d . . . 
H18 H 0.6966 0.5221 0.2795 0.050 Uiso 1 1 calc R . . 
C19 C 0.7964(7) 0.6655(6) 0.4291(6) 0.0444(16) Uani 1 1 d . . . 
H19 H 0.8813 0.6765 0.4095 0.053 Uiso 1 1 calc R . . 
C20 C 0.7796(7) 0.7385(6) 0.5353(5) 0.0362(14) Uani 1 1 d . . . 
H20 H 0.8559 0.7971 0.5876 0.043 Uiso 1 1 calc R . . 
C21 C 0.5691(6) 0.8243(6) 0.9182(5) 0.0317(13) Uani 1 1 d . . . 
C25 C 0.5372(10) 0.7731(10) 1.0618(7) 0.069(2) Uani 1 1 d . . . 
H25 H 0.5058 0.7940 1.1274 0.083 Uiso 1 1 calc R . . 
C24 C 0.5974(10) 0.6651(9) 1.0154(7) 0.070(3) Uani 1 1 d . . . 
H24 H 0.6076 0.6122 1.0495 0.084 Uiso 1 1 calc R . . 
C23 C 0.6449(8) 0.6332(6) 0.9147(6) 0.0460(16) Uani 1 1 d . . . 
H23 H 0.6872 0.5601 0.8838 0.055 Uiso 1 1 calc R . . 
C22 C 0.6283(6) 0.7096(5) 0.8637(5) 0.0327(13) Uani 1 1 d . . . 
N1 N 0.6020(6) 0.9845(5) 0.6997(4) 0.0348(11) Uani 1 1 d . . . 
N2 N 0.8263(5) 0.9160(5) 0.7963(4) 0.0401(13) Uani 1 1 d . . . 
N3 N 0.4188(5) 0.7351(5) 0.6329(4) 0.0323(11) Uani 1 1 d . . . 
N4 N 0.6570(5) 0.7294(4) 0.5677(4) 0.0274(10) Uani 1 1 d . . . 
N5 N 0.5235(7) 0.8493(7) 1.0117(5) 0.0520(16) Uani 1 1 d . . . 
H5N H 0.482(11) 0.920(10) 1.043(9) 0.10(3) Uiso 1 1 d . . . 
O1 O 0.6657(5) 0.6864(4) 0.7709(3) 0.0361(10) Uani 1 1 d . . . 
O2 O 0.5605(4) 0.9040(4) 0.8781(3) 0.0348(9) Uani 1 1 d . . . 
Ru1 Ru 0.62112(4) 0.82753(4) 0.72196(4) 0.0260(2) Uani 1 1 d . . . 
P1 P 0.0000 1.0000 0.5000 0.0622(8) Uani 1 2 d S . . 
F1 F -0.0509(9) 0.8773(6) 0.3857(5) 0.111(2) Uani 1 1 d . . . 
F2 F -0.0572(7) 1.0814(6) 0.4381(6) 0.102(2) Uani 1 1 d . . . 
F3 F 0.1519(7) 1.0109(6) 0.4728(6) 0.105(2) Uani 1 1 d . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
P2A F5 1.466(14) . ? 
P2A F6 1.476(11) . ? 
P2A F9 1.494(15) . ? 
P2A F7 1.561(14) . ? 
P2A F8 1.567(16) . ? 
P2A F4 1.57(2) . ? 
C1 N1 1.346(9) . ? 
C1 C2 1.384(11) . ? 
C1 H1 0.9300 . ? 
C2 C3 1.369(14) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.364(14) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.374(10) . ? 
C4 H4 0.9300 . ? 
C5 N1 1.360(8) . ? 
C5 C6 1.463(10) . ? 
C6 N2 1.352(9) . ? 
C6 C7 1.390(10) . ? 
C7 C8 1.378(15) . ? 
C7 H7 0.9300 . ? 
C8 C9 1.378(16) . ? 
C8 H8 0.9300 . ? 
C9 C10 1.381(11) . ? 
C9 H9 0.9300 . ? 
C10 N2 1.347(9) . ? 
C10 H10 0.9300 . ? 
C11 N3 1.347(8) . ? 
C11 C12 1.358(9) . ? 
C11 H11 0.9300 . ? 
C12 C13 1.380(10) . ? 
C12 H12 0.9300 . ? 
C13 C14 1.375(9) . ? 
C13 H13 0.9300 . ? 
C14 C15 1.388(8) . ? 
C14 H14 0.9300 . ? 
C15 N3 1.347(7) . ? 
C15 C16 1.471(7) . ? 
C16 N4 1.364(7) . ? 
C16 C17 1.380(8) . ? 
C17 C18 1.382(9) . ? 
C17 H17 0.9300 . ? 
C18 C19 1.384(10) . ? 
C18 H18 0.9300 . ? 
C19 C20 1.367(9) . ? 
C19 H19 0.9300 . ? 
C20 N4 1.353(7) . ? 
C20 H20 0.9300 . ? 
C21 O2 1.287(7) . ? 
C21 N5 1.339(8) . ? 
C21 C22 1.436(8) . ? 
C25 N5 1.351(11) . ? 
C25 C24 1.363(13) . ? 
C25 H25 0.9300 . ? 
C24 C23 1.424(11) . ? 
C24 H24 0.9300 . ? 
C23 C22 1.363(9) . ? 
C23 H23 0.9300 . ? 
C22 O1 1.296(7) . ? 
N1 Ru1 2.038(5) . ? 
N2 Ru1 2.041(5) . ? 
N3 Ru1 2.053(5) . ? 
N4 Ru1 2.012(5) . ? 
N5 H5N 0.91(11) . ? 
O1 Ru1 2.089(4) . ? 
O2 Ru1 2.122(4) . ? 
P1 F2 1.577(6) 2_576 ? 
P1 F2 1.577(6) . ? 
P1 F1 1.577(6) 2_576 ? 
P1 F1 1.577(6) . ? 
P1 F3 1.586(5) . ? 
P1 F3 1.586(5) 2_576 ? 
  
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 
F5 P2A F6 91.4(8) . . ? 
F5 P2A F9 171.2(12) . . ? 
F6 P2A F9 83.3(9) . . ? 
F5 P2A F7 89.5(8) . . ? 
F6 P2A F7 178.9(10) . . ? 
F9 P2A F7 95.7(10) . . ? 
F5 P2A F8 87.7(9) . . ? 
F6 P2A F8 80.5(11) . . ? 
F9 P2A F8 84.5(12) . . ? 
F7 P2A F8 98.9(10) . . ? 
F5 P2A F4 91.4(9) . . ? 
F6 P2A F4 103.0(13) . . ? 
F9 P2A F4 96.7(12) . . ? 
F7 P2A F4 77.6(12) . . ? 
F8 P2A F4 176.4(12) . . ? 
N1 C1 C2 121.1(8) . . ? 
N1 C1 H1 119.4 . . ? 
C2 C1 H1 119.4 . . ? 
C3 C2 C1 120.0(9) . . ? 
C3 C2 H2 120.0 . . ? 
C1 C2 H2 120.0 . . ? 
C4 C3 C2 119.2(8) . . ? 
C4 C3 H3 120.4 . . ? 
C2 C3 H3 120.4 . . ? 
C3 C4 C5 119.4(9) . . ? 
C3 C4 H4 120.3 . . ? 
C5 C4 H4 120.3 . . ? 
N1 C5 C4 122.1(8) . . ? 
N1 C5 C6 114.8(6) . . ? 
C4 C5 C6 123.1(7) . . ? 
N2 C6 C7 121.6(8) . . ? 
N2 C6 C5 114.4(6) . . ? 
C7 C6 C5 123.9(8) . . ? 
C8 C7 C6 119.1(9) . . ? 
C8 C7 H7 120.5 . . ? 
C6 C7 H7 120.5 . . ? 
C7 C8 C9 119.4(8) . . ? 
C7 C8 H8 120.3 . . ? 
C9 C8 H8 120.3 . . ? 
C8 C9 C10 119.2(9) . . ? 
C8 C9 H9 120.4 . . ? 
C10 C9 H9 120.4 . . ? 
N2 C10 C9 122.1(9) . . ? 
N2 C10 H10 119.0 . . ? 
C9 C10 H10 119.0 . . ? 
N3 C11 C12 122.5(6) . . ? 
N3 C11 H11 118.8 . . ? 
C12 C11 H11 118.8 . . ? 
C11 C12 C13 119.2(6) . . ? 
C11 C12 H12 120.4 . . ? 
C13 C12 H12 120.4 . . ? 
C14 C13 C12 119.4(6) . . ? 
C14 C13 H13 120.3 . . ? 
C12 C13 H13 120.3 . . ? 
C13 C14 C15 118.9(6) . . ? 
C13 C14 H14 120.6 . . ? 
C15 C14 H14 120.6 . . ? 
N3 C15 C14 121.5(5) . . ? 
N3 C15 C16 114.7(5) . . ? 
C14 C15 C16 123.9(5) . . ? 
N4 C16 C17 121.8(5) . . ? 
N4 C16 C15 114.5(5) . . ? 
C17 C16 C15 123.7(5) . . ? 
C16 C17 C18 119.7(6) . . ? 
C16 C17 H17 120.2 . . ? 
C18 C17 H17 120.2 . . ? 
C17 C18 C19 118.5(6) . . ? 
C17 C18 H18 120.7 . . ? 
C19 C18 H18 120.7 . . ? 
C20 C19 C18 119.4(6) . . ? 
C20 C19 H19 120.3 . . ? 
C18 C19 H19 120.3 . . ? 
N4 C20 C19 123.0(6) . . ? 
N4 C20 H20 118.5 . . ? 
C19 C20 H20 118.5 . . ? 
O2 C21 N5 119.6(6) . . ? 
O2 C21 C22 120.2(5) . . ? 
N5 C21 C22 120.2(6) . . ? 
N5 C25 C24 119.4(7) . . ? 
N5 C25 H25 120.3 . . ? 
C24 C25 H25 120.3 . . ? 
C25 C24 C23 120.1(7) . . ? 
C25 C24 H24 120.0 . . ? 
C23 C24 H24 120.0 . . ? 
C22 C23 C24 120.1(7) . . ? 
C22 C23 H23 119.9 . . ? 
C24 C23 H23 119.9 . . ? 
O1 C22 C23 124.1(6) . . ? 
O1 C22 C21 118.4(5) . . ? 
C23 C22 C21 117.5(6) . . ? 
C1 N1 C5 118.2(6) . . ? 
C1 N1 Ru1 126.1(5) . . ? 
C5 N1 Ru1 115.6(4) . . ? 
C10 N2 C6 118.6(6) . . ? 
C10 N2 Ru1 125.2(5) . . ? 
C6 N2 Ru1 116.1(4) . . ? 
C11 N3 C15 118.6(5) . . ? 
C11 N3 Ru1 126.3(4) . . ? 
C15 N3 Ru1 115.1(4) . . ? 
C20 N4 C16 117.4(5) . . ? 
C20 N4 Ru1 126.8(4) . . ? 
C16 N4 Ru1 115.8(3) . . ? 
C21 N5 C25 122.6(7) . . ? 
C21 N5 H5N 119(6) . . ? 
C25 N5 H5N 118(6) . . ? 
C22 O1 Ru1 111.6(4) . . ? 
C21 O2 Ru1 109.8(3) . . ? 
N4 Ru1 N1 92.06(19) . . ? 
N4 Ru1 N2 95.49(19) . . ? 
N1 Ru1 N2 79.0(2) . . ? 
N4 Ru1 N3 79.41(18) . . ? 
N1 Ru1 N3 99.3(2) . . ? 
N2 Ru1 N3 174.60(18) . . ? 
N4 Ru1 O1 94.20(17) . . ? 
N1 Ru1 O1 170.16(18) . . ? 
N2 Ru1 O1 92.8(2) . . ? 
N3 Ru1 O1 89.34(19) . . ? 
N4 Ru1 O2 170.39(17) . . ? 
N1 Ru1 O2 94.98(18) . . ? 
N2 Ru1 O2 92.28(18) . . ? 
N3 Ru1 O2 92.97(17) . . ? 
O1 Ru1 O2 79.74(15) . . ? 
F2 P1 F2 180.000(2) 2_576 . ? 
F2 P1 F1 90.4(4) 2_576 2_576 ? 
F2 P1 F1 89.6(4) . 2_576 ? 
F2 P1 F1 89.6(4) 2_576 . ? 
F2 P1 F1 90.4(4) . . ? 
F1 P1 F1 180.000(2) 2_576 . ? 
F2 P1 F3 91.4(3) 2_576 . ? 
F2 P1 F3 88.6(3) . . ? 
F1 P1 F3 89.7(4) 2_576 . ? 
F1 P1 F3 90.3(4) . . ? 
F2 P1 F3 88.6(3) 2_576 2_576 ? 
F2 P1 F3 91.4(3) . 2_576 ? 
F1 P1 F3 90.3(4) 2_576 2_576 ? 
F1 P1 F3 89.7(4) . 2_576 ? 
F3 P1 F3 180.00(13) . 2_576 ? 
  
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 C1 C2 C3 -1.6(11) . . . . ? 
C1 C2 C3 C4 2.4(13) . . . . ? 
C2 C3 C4 C5 -1.7(13) . . . . ? 
C3 C4 C5 N1 0.3(11) . . . . ? 
C3 C4 C5 C6 179.1(7) . . . . ? 
N1 C5 C6 N2 -3.4(8) . . . . ? 
C4 C5 C6 N2 177.7(6) . . . . ? 
N1 C5 C6 C7 173.4(6) . . . . ? 
C4 C5 C6 C7 -5.5(11) . . . . ? 
N2 C6 C7 C8 -0.9(11) . . . . ? 
C5 C6 C7 C8 -177.5(7) . . . . ? 
C6 C7 C8 C9 -0.8(13) . . . . ? 
C7 C8 C9 C10 1.4(13) . . . . ? 
C8 C9 C10 N2 -0.3(12) . . . . ? 
N3 C11 C12 C13 0.4(12) . . . . ? 
C11 C12 C13 C14 0.0(12) . . . . ? 
C12 C13 C14 C15 -0.6(10) . . . . ? 
C13 C14 C15 N3 0.7(9) . . . . ? 
C13 C14 C15 C16 -177.1(6) . . . . ? 
N3 C15 C16 N4 -1.1(7) . . . . ? 
C14 C15 C16 N4 176.9(5) . . . . ? 
N3 C15 C16 C17 -178.9(6) . . . . ? 
C14 C15 C16 C17 -1.0(9) . . . . ? 
N4 C16 C17 C18 -3.4(9) . . . . ? 
C15 C16 C17 C18 174.3(6) . . . . ? 
C16 C17 C18 C19 -0.3(10) . . . . ? 
C17 C18 C19 C20 2.9(10) . . . . ? 
C18 C19 C20 N4 -2.0(10) . . . . ? 
N5 C25 C24 C23 -0.2(14) . . . . ? 
C25 C24 C23 C22 -0.9(12) . . . . ? 
C24 C23 C22 O1 -178.6(7) . . . . ? 
C24 C23 C22 C21 3.1(10) . . . . ? 
O2 C21 C22 O1 -3.3(8) . . . . ? 
N5 C21 C22 O1 177.2(6) . . . . ? 
O2 C21 C22 C23 175.1(6) . . . . ? 
N5 C21 C22 C23 -4.4(9) . . . . ? 
C2 C1 N1 C5 0.1(9) . . . . ? 
C2 C1 N1 Ru1 178.4(5) . . . . ? 
C4 C5 N1 C1 0.5(9) . . . . ? 
C6 C5 N1 C1 -178.4(5) . . . . ? 
C4 C5 N1 Ru1 -177.9(5) . . . . ? 
C6 C5 N1 Ru1 3.2(7) . . . . ? 
C9 C10 N2 C6 -1.4(10) . . . . ? 
C9 C10 N2 Ru1 175.2(5) . . . . ? 
C7 C6 N2 C10 2.0(9) . . . . ? 
C5 C6 N2 C10 178.9(5) . . . . ? 
C7 C6 N2 Ru1 -174.9(5) . . . . ? 
C5 C6 N2 Ru1 2.0(7) . . . . ? 
C12 C11 N3 C15 -0.2(10) . . . . ? 
C12 C11 N3 Ru1 -177.4(5) . . . . ? 
C14 C15 N3 C11 -0.4(9) . . . . ? 
C16 C15 N3 C11 177.7(5) . . . . ? 
C14 C15 N3 Ru1 177.1(4) . . . . ? 
C16 C15 N3 Ru1 -4.8(6) . . . . ? 
C19 C20 N4 C16 -1.6(9) . . . . ? 
C19 C20 N4 Ru1 178.1(5) . . . . ? 
C17 C16 N4 C20 4.3(8) . . . . ? 
C15 C16 N4 C20 -173.5(5) . . . . ? 
C17 C16 N4 Ru1 -175.4(4) . . . . ? 
C15 C16 N4 Ru1 6.7(6) . . . . ? 
O2 C21 N5 C25 -176.1(7) . . . . ? 
C22 C21 N5 C25 3.5(10) . . . . ? 
C24 C25 N5 C21 -1.1(13) . . . . ? 
C23 C22 O1 Ru1 179.9(5) . . . . ? 
C21 C22 O1 Ru1 -1.8(7) . . . . ? 
N5 C21 O2 Ru1 -174.2(5) . . . . ? 
C22 C21 O2 Ru1 6.2(6) . . . . ? 
C20 N4 Ru1 N1 74.0(5) . . . . ? 
C16 N4 Ru1 N1 -106.2(4) . . . . ? 
C20 N4 Ru1 N2 -5.1(5) . . . . ? 
C16 N4 Ru1 N2 174.7(4) . . . . ? 
C20 N4 Ru1 N3 173.1(5) . . . . ? 
C16 N4 Ru1 N3 -7.1(4) . . . . ? 
C20 N4 Ru1 O1 -98.3(5) . . . . ? 
C16 N4 Ru1 O1 81.4(4) . . . . ? 
C20 N4 Ru1 O2 -148.9(9) . . . . ? 
C16 N4 Ru1 O2 30.9(12) . . . . ? 
C1 N1 Ru1 N4 84.8(5) . . . . ? 
C5 N1 Ru1 N4 -96.9(4) . . . . ? 
C1 N1 Ru1 N2 -180.0(5) . . . . ? 
C5 N1 Ru1 N2 -1.7(4) . . . . ? 
C1 N1 Ru1 N3 5.2(5) . . . . ? 
C5 N1 Ru1 N3 -176.5(4) . . . . ? 
C1 N1 Ru1 O1 -145.7(9) . . . . ? 
C5 N1 Ru1 O1 32.6(12) . . . . ? 
C1 N1 Ru1 O2 -88.6(5) . . . . ? 
C5 N1 Ru1 O2 89.7(4) . . . . ? 
C10 N2 Ru1 N4 -85.9(5) . . . . ? 
C6 N2 Ru1 N4 90.8(4) . . . . ? 
C10 N2 Ru1 N1 -176.9(5) . . . . ? 
C6 N2 Ru1 N1 -0.3(4) . . . . ? 
C10 N2 Ru1 N3 -105(2) . . . . ? 
C6 N2 Ru1 N3 72(2) . . . . ? 
C10 N2 Ru1 O1 8.6(5) . . . . ? 
C6 N2 Ru1 O1 -174.8(4) . . . . ? 
C10 N2 Ru1 O2 88.5(5) . . . . ? 
C6 N2 Ru1 O2 -94.9(4) . . . . ? 
C11 N3 Ru1 N4 -176.2(6) . . . . ? 
C15 N3 Ru1 N4 6.5(4) . . . . ? 
C11 N3 Ru1 N1 -85.9(5) . . . . ? 
C15 N3 Ru1 N1 96.9(4) . . . . ? 
C11 N3 Ru1 N2 -157(2) . . . . ? 
C15 N3 Ru1 N2 26(2) . . . . ? 
C11 N3 Ru1 O1 89.4(5) . . . . ? 
C15 N3 Ru1 O1 -87.9(4) . . . . ? 
C11 N3 Ru1 O2 9.7(5) . . . . ? 
C15 N3 Ru1 O2 -167.6(4) . . . . ? 
C22 O1 Ru1 N4 -168.7(4) . . . . ? 
C22 O1 Ru1 N1 62.0(11) . . . . ? 
C22 O1 Ru1 N2 95.6(4) . . . . ? 
C22 O1 Ru1 N3 -89.3(4) . . . . ? 
C22 O1 Ru1 O2 3.8(4) . . . . ? 
C21 O2 Ru1 N4 46.1(11) . . . . ? 
C21 O2 Ru1 N1 -176.9(4) . . . . ? 
C21 O2 Ru1 N2 -97.8(4) . . . . ? 
C21 O2 Ru1 N3 83.5(4) . . . . ? 
C21 O2 Ru1 O1 -5.3(4) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.963 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.963 
_refine_diff_density_max    1.546 
_refine_diff_density_min   -1.060 
_refine_diff_density_rms    0.159 
