
data_all_cif
_journal_year  '2015'
_journal_page_first '?'
_journal_name_full ' Beilstein Journal of Organic Chemistry (BJOC) '          

_publ_contact_author_name        'Wanzhi Chen'
_publ_contact_author_address
;
 Department of Chemistry
 Zhejiang University
 Hangzhou 310028, P. R. China
;         
_publ_contact_author_email       'chenwzz@zju.edu.cn'
_publ_contact_author_fax         '86-571-88273314'
_publ_contact_author_phone       '86-571-88273314'
                          
               
_publ_section_title
;

;

loop_
_publ_author_name     
_publ_author_address     
'Chao Chen'
;
 College of Life science 
 Huzhou University
 Huzhou 313300, P. R. China
;
'Zheng Qing'
;
 College of Life science 
 Huzhou University
 Huzhou 313300, P. R. China
;
'Shengliang Ni'
;
 College of Life science 
 Huzhou University
 Huzhou 313300, P. R. China
;
'Chunxin Lu'
;
 College of Biological, Chemical Sciences and Engineering
 Jiaxing University 
 Jiaxing 314001, P. R. China
;
'Wanzhi Chen'
;
 Department of Chemistry
 Zhejiang University
 Hangzhou 310028, P. R. China
;  
  
data_1
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C20 H22 F12 N10 P2 Ru' 
_chemical_formula_weight          793.49 
  
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' 
 'F'  'F'   0.0171   0.0103 
 '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' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ru'  'Ru'  -1.2594   0.8363 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    C2/c 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, -y+1/2, z-1/2' 
  
_cell_length_a                    23.240(3) 
_cell_length_b                    10.3410(5) 
_cell_length_c                    16.060(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  130.19(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2948.4(8) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.45 
_exptl_crystal_size_mid           0.42 
_exptl_crystal_size_min           0.36 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.788 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1576 
_exptl_absorpt_coefficient_mu     0.749 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.716 
_exptl_absorpt_correction_T_max   0.760 
_exptl_absorpt_process_details    sadabs 
  
_exptl_special_details 
; 
 ? 
; 
  
_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   'multiwire proportional' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             5571 
_diffrn_reflns_av_R_equivalents   0.0289 
_diffrn_reflns_av_sigmaI/netI     0.0396 
_diffrn_reflns_limit_h_min        -27 
_diffrn_reflns_limit_h_max        20 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          3.23 
_diffrn_reflns_theta_max          25.01 
_reflns_number_total              2597 
_reflns_number_gt                 2289 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker FRAMBO' 
_computing_cell_refinement        'Bruker FRAMBO' 
_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)+(0.0910P)²+8.5820P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          2597 
_refine_ls_number_parameters      206 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0617 
_refine_ls_R_factor_gt            0.0539 
_refine_ls_wR_factor_ref          0.1558 
_refine_ls_wR_factor_gt           0.1465 
_refine_ls_goodness_of_fit_ref    1.059 
_refine_ls_restrained_S_all       1.059 
_refine_ls_shift/su_max           0.003 
_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 0.0000 0.03976(5) 0.2500 0.0382(2) Uani 1 2 d S . . 
N4 N -0.0416(2) -0.0975(4) 0.1283(3) 0.0415(9) Uani 1 1 d . . . 
N3 N -0.0159(3) -0.1939(5) 0.0207(4) 0.0603(12) Uani 1 1 d . . . 
N2 N 0.0697(3) -0.0562(4) 0.1646(4) 0.0476(10) Uani 1 1 d . . . 
N1 N 0.1559(3) 0.0665(4) 0.2922(4) 0.0517(10) Uani 1 1 d . . . 
N5 N -0.0419(2) 0.1859(4) 0.1401(3) 0.0447(9) Uani 1 1 d . . . 
C2 C 0.0871(3) 0.0243(5) 0.2467(4) 0.0429(11) Uani 1 1 d . . . 
C5 C 0.0015(3) -0.1207(5) 0.1003(4) 0.0460(11) Uani 1 1 d . . . 
C9 C -0.0557(3) 0.2797(5) 0.0932(4) 0.0509(12) Uani 1 1 d . . . 
C8 C -0.1076(3) -0.1598(5) 0.0681(4) 0.0530(12) Uani 1 1 d . . . 
H8 H -0.1392 -0.1484 0.0842 0.064 Uiso 1 1 calc R . . 
C6 C -0.0817(4) -0.2527(6) -0.0371(5) 0.0689(17) Uani 1 1 d . . . 
H6 H -0.0960 -0.3053 -0.0947 0.083 Uiso 1 1 calc R . . 
C4 C 0.1286(4) -0.0614(6) 0.1626(6) 0.0648(16) Uani 1 1 d . . . 
H4 H 0.1303 -0.1096 0.1153 0.078 Uiso 1 1 calc R . . 
C7 C -0.1302(4) -0.2397(5) -0.0160(5) 0.0627(14) Uani 1 1 d . . . 
H7 H -0.1761 -0.2830 -0.0570 0.075 Uiso 1 1 calc R . . 
C1 C 0.1993(3) 0.1545(6) 0.3846(5) 0.0704(16) Uani 1 1 d . . . 
H1A H 0.1657 0.2057 0.3864 0.106 Uiso 1 1 calc R . . 
H1B H 0.2290 0.2101 0.3775 0.106 Uiso 1 1 calc R . . 
H1C H 0.2320 0.1056 0.4509 0.106 Uiso 1 1 calc R . . 
C3 C 0.1813(4) 0.0153(7) 0.2407(6) 0.0637(16) Uani 1 1 d . . . 
H3 H 0.2274 0.0324 0.2586 0.076 Uiso 1 1 calc R . . 
C10 C -0.0711(4) 0.4006(6) 0.0377(5) 0.0719(17) Uani 1 1 d . . . 
H10A H -0.1118 0.4438 0.0274 0.108 Uiso 1 1 calc R . . 
H10B H -0.0847 0.3844 -0.0320 0.108 Uiso 1 1 calc R . . 
H10C H -0.0269 0.4541 0.0806 0.108 Uiso 1 1 calc R . . 
P1 P 0.34320(10) 0.05744(16) 0.19838(14) 0.0639(4) Uani 1 1 d . . . 
F1 F 0.3146(4) 0.1555(7) 0.2379(8) 0.190(3) Uani 1 1 d . . . 
F2 F 0.2676(3) -0.0204(6) 0.1430(6) 0.130(2) Uani 1 1 d . . . 
F3 F 0.3691(5) -0.0419(9) 0.1616(10) 0.253(7) Uani 1 1 d . . . 
F4 F 0.4153(3) 0.1388(6) 0.2477(5) 0.141(2) Uani 1 1 d . . . 
F5 F 0.3010(4) 0.1367(14) 0.0949(7) 0.287(8) Uani 1 1 d . . . 
F6 F 0.3795(7) -0.0121(12) 0.3002(8) 0.257(6) Uani 1 1 d . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ru1 N5 2.033(4) 2 ? 
Ru1 N5 2.033(4) . ? 
Ru1 C2 2.066(5) 2 ? 
Ru1 C2 2.066(5) . ? 
Ru1 N4 2.081(4) . ? 
Ru1 N4 2.081(4) 2 ? 
N4 C8 1.337(7) . ? 
N4 C5 1.359(6) . ? 
N3 C5 1.306(6) . ? 
N3 C6 1.318(8) . ? 
N2 C2 1.380(7) . ? 
N2 C5 1.382(7) . ? 
N2 C4 1.393(7) . ? 
N1 C2 1.330(7) . ? 
N1 C3 1.395(7) . ? 
N1 C1 1.454(8) . ? 
N5 C9 1.139(6) . ? 
C9 C10 1.440(8) . ? 
C8 C7 1.367(7) . ? 
C8 H8 0.9300 . ? 
C6 C7 1.377(9) . ? 
C6 H6 0.9300 . ? 
C4 C3 1.311(9) . ? 
C4 H4 0.9300 . ? 
C7 H7 0.9300 . ? 
C1 H1A 0.9600 . ? 
C1 H1B 0.9600 . ? 
C1 H1C 0.9600 . ? 
C3 H3 0.9300 . ? 
C10 H10A 0.9600 . ? 
C10 H10B 0.9600 . ? 
C10 H10C 0.9600 . ? 
P1 F6 1.457(7) . ? 
P1 F3 1.491(6) . ? 
P1 F5 1.513(7) . ? 
P1 F1 1.554(6) . ? 
P1 F4 1.560(5) . ? 
P1 F2 1.584(5) . ? 
  
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 Ru1 N5 83.9(2) 2 . ? 
N5 Ru1 C2 87.87(16) 2 2 ? 
N5 Ru1 C2 98.74(18) . 2 ? 
N5 Ru1 C2 98.74(18) 2 . ? 
N5 Ru1 C2 87.87(16) . . ? 
C2 Ru1 C2 171.2(3) 2 . ? 
N5 Ru1 N4 174.20(14) 2 . ? 
N5 Ru1 N4 91.12(16) . . ? 
C2 Ru1 N4 95.88(17) 2 . ? 
C2 Ru1 N4 78.02(18) . . ? 
N5 Ru1 N4 91.12(16) 2 2 ? 
N5 Ru1 N4 174.20(14) . 2 ? 
C2 Ru1 N4 78.02(18) 2 2 ? 
C2 Ru1 N4 95.88(16) . 2 ? 
N4 Ru1 N4 94.0(2) . 2 ? 
C8 N4 C5 115.0(4) . . ? 
C8 N4 Ru1 129.0(3) . . ? 
C5 N4 Ru1 115.8(3) . . ? 
C5 N3 C6 116.3(5) . . ? 
C2 N2 C5 119.6(4) . . ? 
C2 N2 C4 111.0(5) . . ? 
C5 N2 C4 129.4(5) . . ? 
C2 N1 C3 111.5(5) . . ? 
C2 N1 C1 124.3(4) . . ? 
C3 N1 C1 124.1(5) . . ? 
C9 N5 Ru1 168.4(4) . . ? 
N1 C2 N2 103.4(4) . . ? 
N1 C2 Ru1 144.1(4) . . ? 
N2 C2 Ru1 112.5(3) . . ? 
N3 C5 N4 126.7(5) . . ? 
N3 C5 N2 119.6(4) . . ? 
N4 C5 N2 113.7(4) . . ? 
N5 C9 C10 177.9(7) . . ? 
N4 C8 C7 122.4(5) . . ? 
N4 C8 H8 118.8 . . ? 
C7 C8 H8 118.8 . . ? 
N3 C6 C7 123.0(5) . . ? 
N3 C6 H6 118.5 . . ? 
C7 C6 H6 118.5 . . ? 
C3 C4 N2 106.2(5) . . ? 
C3 C4 H4 126.9 . . ? 
N2 C4 H4 126.9 . . ? 
C8 C7 C6 116.6(6) . . ? 
C8 C7 H7 121.7 . . ? 
C6 C7 H7 121.7 . . ? 
N1 C1 H1A 109.5 . . ? 
N1 C1 H1B 109.5 . . ? 
H1A C1 H1B 109.5 . . ? 
N1 C1 H1C 109.5 . . ? 
H1A C1 H1C 109.5 . . ? 
H1B C1 H1C 109.5 . . ? 
C4 C3 N1 107.8(5) . . ? 
C4 C3 H3 126.1 . . ? 
N1 C3 H3 126.1 . . ? 
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 . . ? 
F6 P1 F3 90.9(8) . . ? 
F6 P1 F5 174.3(8) . . ? 
F3 P1 F5 94.6(8) . . ? 
F6 P1 F1 87.4(7) . . ? 
F3 P1 F1 177.2(5) . . ? 
F5 P1 F1 87.1(7) . . ? 
F6 P1 F4 92.5(5) . . ? 
F3 P1 F4 89.8(4) . . ? 
F5 P1 F4 89.3(4) . . ? 
F1 P1 F4 92.5(4) . . ? 
F6 P1 F2 90.5(5) . . ? 
F3 P1 F2 90.7(3) . . ? 
F5 P1 F2 87.7(4) . . ? 
F1 P1 F2 87.1(3) . . ? 
F4 P1 F2 177.0(4) . . ? 
  
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
N5 Ru1 N4 C8 -123.8(14) 2 . . . ? 
N5 Ru1 N4 C8 -92.6(4) . . . . ? 
C2 Ru1 N4 C8 6.3(4) 2 . . . ? 
C2 Ru1 N4 C8 179.8(4) . . . . ? 
N4 Ru1 N4 C8 84.6(4) 2 . . . ? 
N5 Ru1 N4 C5 51.0(15) 2 . . . ? 
N5 Ru1 N4 C5 82.1(3) . . . . ? 
C2 Ru1 N4 C5 -179.0(3) 2 . . . ? 
C2 Ru1 N4 C5 -5.4(3) . . . . ? 
N4 Ru1 N4 C5 -100.6(3) 2 . . . ? 
N5 Ru1 N5 C9 24.1(18) 2 . . . ? 
C2 Ru1 N5 C9 110.9(18) 2 . . . ? 
C2 Ru1 N5 C9 -75.0(18) . . . . ? 
N4 Ru1 N5 C9 -152.9(18) . . . . ? 
N4 Ru1 N5 C9 55(3) 2 . . . ? 
C3 N1 C2 N2 0.3(6) . . . . ? 
C1 N1 C2 N2 -179.4(5) . . . . ? 
C3 N1 C2 Ru1 -176.5(5) . . . . ? 
C1 N1 C2 Ru1 3.8(9) . . . . ? 
C5 N2 C2 N1 178.6(4) . . . . ? 
C4 N2 C2 N1 0.2(5) . . . . ? 
C5 N2 C2 Ru1 -3.4(5) . . . . ? 
C4 N2 C2 Ru1 178.2(3) . . . . ? 
N5 Ru1 C2 N1 6.1(6) 2 . . . ? 
N5 Ru1 C2 N1 89.6(6) . . . . ? 
C2 Ru1 C2 N1 -131.8(6) 2 . . . ? 
N4 Ru1 C2 N1 -178.8(6) . . . . ? 
N4 Ru1 C2 N1 -85.9(6) 2 . . . ? 
N5 Ru1 C2 N2 -170.6(3) 2 . . . ? 
N5 Ru1 C2 N2 -87.1(3) . . . . ? 
C2 Ru1 C2 N2 51.5(3) 2 . . . ? 
N4 Ru1 C2 N2 4.5(3) . . . . ? 
N4 Ru1 C2 N2 97.4(3) 2 . . . ? 
C6 N3 C5 N4 -1.1(8) . . . . ? 
C6 N3 C5 N2 179.8(5) . . . . ? 
C8 N4 C5 N3 1.6(7) . . . . ? 
Ru1 N4 C5 N3 -173.9(4) . . . . ? 
C8 N4 C5 N2 -179.3(4) . . . . ? 
Ru1 N4 C5 N2 5.2(5) . . . . ? 
C2 N2 C5 N3 178.0(4) . . . . ? 
C4 N2 C5 N3 -3.9(8) . . . . ? 
C2 N2 C5 N4 -1.2(6) . . . . ? 
C4 N2 C5 N4 176.9(5) . . . . ? 
Ru1 N5 C9 C10 -6(16) . . . . ? 
C5 N4 C8 C7 -0.7(7) . . . . ? 
Ru1 N4 C8 C7 174.1(4) . . . . ? 
C5 N3 C6 C7 -0.3(9) . . . . ? 
C2 N2 C4 C3 -0.7(6) . . . . ? 
C5 N2 C4 C3 -178.9(5) . . . . ? 
N4 C8 C7 C6 -0.5(8) . . . . ? 
N3 C6 C7 C8 1.0(9) . . . . ? 
N2 C4 C3 N1 0.9(7) . . . . ? 
C2 N1 C3 C4 -0.8(7) . . . . ? 
C1 N1 C3 C4 178.9(5) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              25.01 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    1.055 
_refine_diff_density_min   -0.646 
_refine_diff_density_rms    0.099 

#===END

  
data_2 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C16 H20 F12 N8 P2 Ru' 
_chemical_formula_weight          715.41 
  
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' 
 '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            monoclinic 
_symmetry_space_group_name_H-M    P2/n 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y, z-1/2' 
  
_cell_length_a                    11.2914(5) 
_cell_length_b                    12.7244(6) 
_cell_length_c                    21.4357(11) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  102.469(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      3007.2(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.23 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.18 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.580 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1416 
_exptl_absorpt_coefficient_mu     0.722 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.847 
_exptl_absorpt_correction_T_max   0.878 
_exptl_absorpt_process_details    sadabs 
  
_exptl_special_details 
; 
 ? 
; 
  
_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   'multiwire proportional' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             10931 
_diffrn_reflns_av_R_equivalents   0.0492 
_diffrn_reflns_av_sigmaI/netI     0.0581 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -25 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          3.10 
_diffrn_reflns_theta_max          25.01 
_reflns_number_total              5299 
_reflns_number_gt                 4048 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker FRAMBO' 
_computing_cell_refinement        'Bruker FRAMBO' 
_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)+(0.1377P)²+4.8568P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5299 
_refine_ls_number_parameters      357 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0913 
_refine_ls_R_factor_gt            0.0712 
_refine_ls_wR_factor_ref          0.2322 
_refine_ls_wR_factor_gt           0.2121 
_refine_ls_goodness_of_fit_ref    1.064 
_refine_ls_restrained_S_all       1.064 
_refine_ls_shift/su_max           0.106 
_refine_ls_shift/su_mean          0.004 
  
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 0.74447(4) 0.72547(4) 0.96971(2) 0.0453(3) Uani 1 1 d . . . 
P2 P 0.8073(2) 0.12449(18) 0.10266(12) 0.0740(6) Uani 1 1 d . . . 
P1 P 0.5362(3) 0.3783(3) 0.82547(12) 0.1019(10) Uani 1 1 d . . . 
N6 N 0.5982(5) 0.7296(4) 0.8895(3) 0.0516(14) Uani 1 1 d . . . 
N1 N 0.9345(6) 0.7291(4) 1.1004(3) 0.0584(15) Uani 1 1 d . . . 
N4 N 0.8614(4) 0.6523(4) 0.9216(3) 0.0442(12) Uani 1 1 d . . . 
C2 C 0.8932(6) 0.7124(5) 1.0386(3) 0.0477(16) Uani 1 1 d . . . 
N5 N 0.6912(4) 0.5836(4) 0.9964(3) 0.0465(12) Uani 1 1 d . . . 
N7 N 0.6338(5) 0.8003(5) 1.0186(3) 0.0537(14) Uani 1 1 d . . . 
N2 N 0.9906(5) 0.6676(5) 1.0182(3) 0.0555(14) Uani 1 1 d . . . 
N8 N 0.7983(5) 0.8681(4) 0.9441(3) 0.0479(12) Uani 1 1 d . . . 
C11 C 0.5226(8) 0.7289(7) 0.8457(4) 0.068(2) Uani 1 1 d . . . 
N3 N 1.0628(6) 0.5842(5) 0.9364(4) 0.0686(18) Uani 1 1 d . . . 
C5 C 0.9740(6) 0.6327(5) 0.9562(3) 0.0525(16) Uani 1 1 d . . . 
C9 C 0.6658(6) 0.5050(6) 1.0135(4) 0.0543(17) Uani 1 1 d . . . 
C15 C 0.8295(7) 0.9467(6) 0.9314(4) 0.0601(18) Uani 1 1 d . . . 
C13 C 0.5693(8) 0.8455(6) 1.0431(4) 0.0656(19) Uani 1 1 d . . . 
C8 C 0.8403(7) 0.6207(6) 0.8613(4) 0.0610(18) Uani 1 1 d . . . 
H8 H 0.7638 0.6318 0.8356 0.073 Uiso 1 1 calc R . . 
C3 C 1.0573(7) 0.6975(7) 1.1192(5) 0.074(3) Uani 1 1 d . . . 
H3 H 1.1056 0.7030 1.1601 0.089 Uiso 1 1 calc R . . 
C1 C 0.8609(10) 0.7736(8) 1.1430(4) 0.085(3) Uani 1 1 d . . . 
H1A H 0.8565 0.8485 1.1379 0.128 Uiso 1 1 calc R . . 
H1B H 0.8975 0.7567 1.1865 0.128 Uiso 1 1 calc R . . 
H1C H 0.7806 0.7445 1.1322 0.128 Uiso 1 1 calc R . . 
C7 C 0.9272(8) 0.5723(7) 0.8353(5) 0.076(2) Uani 1 1 d . . . 
H7 H 0.9119 0.5517 0.7927 0.091 Uiso 1 1 calc R . . 
C16 C 0.8703(10) 1.0508(7) 0.9164(5) 0.093(3) Uani 1 1 d . . . 
H16A H 0.8377 1.1030 0.9404 0.140 Uiso 1 1 calc R . . 
H16B H 0.8428 1.0644 0.8716 0.140 Uiso 1 1 calc R . . 
H16C H 0.9573 1.0536 0.9275 0.140 Uiso 1 1 calc R . . 
F7 F 0.8065(8) 0.2343(5) 0.1374(3) 0.120(2) Uani 1 1 d . . . 
C6 C 1.0395(8) 0.5558(7) 0.8762(5) 0.076(2) Uani 1 1 d . . . 
H6 H 1.1003 0.5232 0.8601 0.091 Uiso 1 1 calc R . . 
C4 C 1.0912(7) 0.6590(6) 1.0688(4) 0.066(2) Uani 1 1 d . . . 
H4 H 1.1668 0.6316 1.0673 0.080 Uiso 1 1 calc R . . 
C10 C 0.6322(7) 0.4042(6) 1.0369(5) 0.073(2) Uani 1 1 d . . . 
H10A H 0.6482 0.4054 1.0828 0.109 Uiso 1 1 calc R . . 
H10B H 0.6788 0.3492 1.0231 0.109 Uiso 1 1 calc R . . 
H10C H 0.5474 0.3915 1.0204 0.109 Uiso 1 1 calc R . . 
C14 C 0.4883(10) 0.9029(9) 1.0714(6) 0.103(3) Uani 1 1 d . . . 
H14A H 0.5331 0.9423 1.1069 0.154 Uiso 1 1 calc R . . 
H14B H 0.4341 0.8554 1.0860 0.154 Uiso 1 1 calc R . . 
H14C H 0.4425 0.9503 1.0405 0.154 Uiso 1 1 calc R . . 
F8 F 0.8159(14) 0.1835(7) 0.0414(4) 0.189(5) Uani 1 1 d . . . 
F9 F 0.8039(11) 0.0184(5) 0.0663(4) 0.177(4) Uani 1 1 d . . . 
C12 C 0.4238(10) 0.7285(11) 0.7886(5) 0.108(4) Uani 1 1 d . . . 
H12A H 0.3923 0.7984 0.7805 0.162 Uiso 1 1 calc R . . 
H12B H 0.3603 0.6825 0.7954 0.162 Uiso 1 1 calc R . . 
H12C H 0.4540 0.7043 0.7526 0.162 Uiso 1 1 calc R . . 
F3 F 0.4707(12) 0.4126(11) 0.7590(4) 0.233(7) Uani 1 1 d . . . 
F2 F 0.4432(12) 0.2880(9) 0.8154(7) 0.218(6) Uani 1 1 d . . . 
F1 F 0.6208(10) 0.3218(12) 0.8849(5) 0.218(6) Uani 1 1 d . . . 
F11 F 0.6719(8) 0.1304(12) 0.0844(7) 0.230(6) Uani 1 1 d . . . 
F10 F 0.7886(15) 0.0689(7) 0.1630(5) 0.229(6) Uani 1 1 d . . . 
F12 F 0.9407(8) 0.1259(13) 0.1236(8) 0.276(9) Uani 1 1 d . . . 
F4 F 0.609(2) 0.4718(13) 0.8336(8) 0.352(12) Uani 1 1 d . . . 
F6 F 0.6113(19) 0.324(2) 0.7868(8) 0.347(12) Uani 1 1 d . . . 
F5 F 0.4576(18) 0.4232(19) 0.8663(8) 0.335(11) Uani 1 1 d . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ru1 C2 1.989(7) . ? 
Ru1 N5 2.023(5) . ? 
Ru1 N8 2.027(5) . ? 
Ru1 N7 2.033(6) . ? 
Ru1 N4 2.064(5) . ? 
Ru1 N6 2.113(6) . ? 
P2 F12 1.476(9) . ? 
P2 F11 1.497(10) . ? 
P2 F10 1.529(8) . ? 
P2 F8 1.534(7) . ? 
P2 F9 1.555(7) . ? 
P2 F7 1.584(6) . ? 
P1 F4 1.437(10) . ? 
P1 F6 1.476(14) . ? 
P1 F5 1.489(14) . ? 
P1 F3 1.521(9) . ? 
P1 F2 1.540(10) . ? 
P1 F1 1.589(10) . ? 
N6 C11 1.124(10) . ? 
N1 C2 1.323(9) . ? 
N1 C3 1.416(11) . ? 
N1 C1 1.473(12) . ? 
N4 C8 1.326(9) . ? 
N4 C5 1.350(9) . ? 
C2 N2 1.391(9) . ? 
N5 C9 1.124(9) . ? 
N7 C13 1.141(9) . ? 
N2 C5 1.376(9) . ? 
N2 C4 1.395(9) . ? 
N8 C15 1.113(9) . ? 
C11 C12 1.468(13) . ? 
N3 C6 1.312(12) . ? 
N3 C5 1.322(9) . ? 
C9 C10 1.458(10) . ? 
C15 C16 1.461(11) . ? 
C13 C14 1.406(12) . ? 
C8 C7 1.375(11) . ? 
C3 C4 1.316(13) . ? 
C7 C6 1.393(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 
C2 Ru1 N5 88.3(2) . . ? 
C2 Ru1 N8 91.2(2) . . ? 
N5 Ru1 N8 179.3(2) . . ? 
C2 Ru1 N7 99.8(3) . . ? 
N5 Ru1 N7 91.1(2) . . ? 
N8 Ru1 N7 88.5(2) . . ? 
C2 Ru1 N4 78.7(3) . . ? 
N5 Ru1 N4 90.0(2) . . ? 
N8 Ru1 N4 90.4(2) . . ? 
N7 Ru1 N4 178.2(2) . . ? 
C2 Ru1 N6 173.1(3) . . ? 
N5 Ru1 N6 91.4(2) . . ? 
N8 Ru1 N6 89.1(2) . . ? 
N7 Ru1 N6 87.0(2) . . ? 
N4 Ru1 N6 94.4(2) . . ? 
F12 P2 F11 175.7(7) . . ? 
F12 P2 F10 93.9(10) . . ? 
F11 P2 F10 85.6(8) . . ? 
F12 P2 F8 90.3(10) . . ? 
F11 P2 F8 90.1(8) . . ? 
F10 P2 F8 175.5(8) . . ? 
F12 P2 F9 94.4(7) . . ? 
F11 P2 F9 89.9(7) . . ? 
F10 P2 F9 91.7(5) . . ? 
F8 P2 F9 89.7(4) . . ? 
F12 P2 F7 87.5(6) . . ? 
F11 P2 F7 88.2(6) . . ? 
F10 P2 F7 89.7(5) . . ? 
F8 P2 F7 88.8(4) . . ? 
F9 P2 F7 177.6(5) . . ? 
F4 P1 F6 93.9(14) . . ? 
F4 P1 F5 90.6(13) . . ? 
F6 P1 F5 174.9(15) . . ? 
F4 P1 F3 91.5(8) . . ? 
F6 P1 F3 80.2(9) . . ? 
F5 P1 F3 102.1(11) . . ? 
F4 P1 F2 172.3(12) . . ? 
F6 P1 F2 91.8(12) . . ? 
F5 P1 F2 83.9(10) . . ? 
F3 P1 F2 84.4(6) . . ? 
F4 P1 F1 92.7(9) . . ? 
F6 P1 F1 85.5(9) . . ? 
F5 P1 F1 91.9(10) . . ? 
F3 P1 F1 165.3(9) . . ? 
F2 P1 F1 92.8(6) . . ? 
C11 N6 Ru1 177.3(7) . . ? 
C2 N1 C3 110.6(7) . . ? 
C2 N1 C1 123.8(7) . . ? 
C3 N1 C1 125.6(8) . . ? 
C8 N4 C5 115.4(6) . . ? 
C8 N4 Ru1 128.6(5) . . ? 
C5 N4 Ru1 116.0(5) . . ? 
N1 C2 N2 104.4(6) . . ? 
N1 C2 Ru1 142.1(6) . . ? 
N2 C2 Ru1 113.5(5) . . ? 
C9 N5 Ru1 176.9(6) . . ? 
C13 N7 Ru1 176.2(6) . . ? 
C5 N2 C2 119.0(6) . . ? 
C5 N2 C4 130.1(7) . . ? 
C2 N2 C4 110.8(7) . . ? 
C15 N8 Ru1 178.4(6) . . ? 
N6 C11 C12 179.7(11) . . ? 
C6 N3 C5 116.0(7) . . ? 
N3 C5 N4 126.9(7) . . ? 
N3 C5 N2 120.4(7) . . ? 
N4 C5 N2 112.7(6) . . ? 
N5 C9 C10 178.6(9) . . ? 
N8 C15 C16 178.5(9) . . ? 
N7 C13 C14 178.1(9) . . ? 
N4 C8 C7 122.6(7) . . ? 
C4 C3 N1 108.2(7) . . ? 
C8 C7 C6 116.4(8) . . ? 
N3 C6 C7 122.7(8) . . ? 
C3 C4 N2 106.1(8) . . ? 
  
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              25.01 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    1.813 
_refine_diff_density_min   -0.597 
_refine_diff_density_rms    0.151 

#===END

 
data_3 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C29 H31 F12 N9 O0 P2 Ru' 
_chemical_formula_weight          896.64 
 
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' 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ru'  'Ru'  -1.2594   0.8363 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            triclinic 
_symmetry_space_group_name_H-M    P-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    11.4695(12) 
_cell_length_b                    13.1322(14) 
_cell_length_c                    13.7721(14) 
_cell_angle_alpha                 97.7010(10) 
_cell_angle_beta                  103.2130(10) 
_cell_angle_gamma                 94.0570(10) 
_cell_volume                      1990.1(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.23 
_exptl_crystal_size_mid           0.22 
_exptl_crystal_size_min           0.21 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.496 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              900 
_exptl_absorpt_coefficient_mu     0.564 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.878 
_exptl_absorpt_correction_T_max   0.888
_exptl_absorpt_process_details    sadabs 
 
_exptl_special_details 
; 
 ? 
; 
 
_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   'multiwire proportional' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             15882 
_diffrn_reflns_av_R_equivalents   0.0129 
_diffrn_reflns_av_sigmaI/netI     0.0168 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          2.66 
_diffrn_reflns_theta_max          25.01 
_reflns_number_total              7002 
_reflns_number_gt                 6634 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0474P)²+4.2597P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          7002 
_refine_ls_number_parameters      483 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0389 
_refine_ls_R_factor_gt            0.0373 
_refine_ls_wR_factor_ref          0.0984 
_refine_ls_wR_factor_gt           0.0973 
_refine_ls_goodness_of_fit_ref    1.053 
_refine_ls_restrained_S_all       1.053 
_refine_ls_shift/su_max           0.002 
_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 0.248734(18) 0.672664(16) 0.236706(15) 0.01627(8) Uani 1 1 d . . . 
N1 N 0.2046(2) 0.54873(19) 0.11634(17) 0.0211(5) Uani 1 1 d . . . 
N2 N 0.3741(2) 0.49094(18) 0.29357(17) 0.0198(5) Uani 1 1 d . . . 
N3 N 0.4787(2) 0.63621(18) 0.36798(17) 0.0197(5) Uani 1 1 d . . . 
N4 N 0.3005(2) 0.78886(17) 0.36388(17) 0.0192(5) Uani 1 1 d . . . 
N5 N 0.3670(2) 0.73742(18) 0.16737(18) 0.0219(5) Uani 1 1 d . . . 
N6 N 0.1224(2) 0.76505(19) 0.16181(18) 0.0229(5) Uani 1 1 d . . . 
N7 N 0.1190(2) 0.61279(18) 0.29749(17) 0.0195(5) Uani 1 1 d . . . 
C1 C 0.2155(3) 0.8430(2) 0.3932(2) 0.0252(6) Uani 1 1 d . . . 
H1 H 0.1377 0.8322 0.3523 0.030 Uiso 1 1 calc R . . 
C2 C 0.2380(3) 0.9137(2) 0.4808(2) 0.0314(7) Uani 1 1 d . . . 
H2 H 0.1765 0.9490 0.4983 0.038 Uiso 1 1 calc R . . 
C3 C 0.3535(3) 0.9312(2) 0.5421(2) 0.0334(7) Uani 1 1 d . . . 
H3 H 0.3715 0.9790 0.6011 0.040 Uiso 1 1 calc R . . 
C4 C 0.4413(3) 0.8761(2) 0.5134(2) 0.0272(6) Uani 1 1 d . . . 
H4 H 0.5194 0.8861 0.5537 0.033 Uiso 1 1 calc R . . 
C5 C 0.4136(3) 0.8056(2) 0.4246(2) 0.0210(6) Uani 1 1 d . . . 
C6 C 0.5120(2) 0.7478(2) 0.3944(2) 0.0233(6) Uani 1 1 d . . . 
H6A H 0.5321 0.7741 0.3371 0.028 Uiso 1 1 calc R . . 
H6B H 0.5834 0.7610 0.4498 0.028 Uiso 1 1 calc R . . 
C7 C 0.3726(2) 0.5948(2) 0.3045(2) 0.0183(5) Uani 1 1 d . . . 
C8 C 0.5497(2) 0.5588(2) 0.3978(2) 0.0210(6) Uani 1 1 d . . . 
C9 C 0.6645(3) 0.5629(3) 0.4599(2) 0.0271(6) Uani 1 1 d . . . 
H9 H 0.7092 0.6253 0.4910 0.033 Uiso 1 1 calc R . . 
C10 C 0.7088(3) 0.4689(3) 0.4729(2) 0.0320(7) Uani 1 1 d . . . 
H10 H 0.7855 0.4682 0.5136 0.038 Uiso 1 1 calc R . . 
C11 C 0.6417(3) 0.3756(3) 0.4268(3) 0.0349(8) Uani 1 1 d . . . 
H11 H 0.6747 0.3143 0.4378 0.042 Uiso 1 1 calc R . . 
C12 C 0.5265(3) 0.3711(2) 0.3644(2) 0.0296(7) Uani 1 1 d . . . 
H12 H 0.4819 0.3086 0.3336 0.036 Uiso 1 1 calc R . . 
C13 C 0.4821(3) 0.4652(2) 0.3509(2) 0.0222(6) Uani 1 1 d . . . 
C14 C 0.2705(3) 0.4216(2) 0.2317(2) 0.0238(6) Uani 1 1 d . . . 
H14A H 0.2057 0.4230 0.2662 0.029 Uiso 1 1 calc R . . 
H14B H 0.2929 0.3516 0.2248 0.029 Uiso 1 1 calc R . . 
C15 C 0.2249(2) 0.4495(2) 0.1273(2) 0.0237(6) Uani 1 1 d . . . 
C16 C 0.1995(3) 0.3718(3) 0.0441(2) 0.0328(7) Uani 1 1 d . . . 
H16 H 0.2152 0.3047 0.0527 0.039 Uiso 1 1 calc R . . 
C17 C 0.1511(3) 0.3939(3) -0.0517(3) 0.0375(8) Uani 1 1 d . . . 
H17 H 0.1328 0.3421 -0.1075 0.045 Uiso 1 1 calc R . . 
C18 C 0.1307(3) 0.4943(3) -0.0621(2) 0.0337(7) Uani 1 1 d . . . 
H18 H 0.0978 0.5115 -0.1253 0.040 Uiso 1 1 calc R . . 
C19 C 0.1596(3) 0.5688(3) 0.0222(2) 0.0260(6) Uani 1 1 d . . . 
H19 H 0.1475 0.6367 0.0139 0.031 Uiso 1 1 calc R . . 
C20 C 0.0680(3) 0.8229(2) 0.1221(2) 0.0274(6) Uani 1 1 d . . . 
C21 C 0.0005(3) 0.8977(3) 0.0704(3) 0.0468(9) Uani 1 1 d . . . 
H21A H 0.0518 0.9607 0.0781 0.070 Uiso 1 1 calc R . . 
H21B H -0.0667 0.9113 0.0991 0.070 Uiso 1 1 calc R . . 
H21C H -0.0283 0.8704 0.0000 0.070 Uiso 1 1 calc R . . 
C22 C 0.0388(3) 0.5867(2) 0.3270(2) 0.0226(6) Uani 1 1 d . . . 
C23 C -0.0644(3) 0.5534(3) 0.3643(3) 0.0358(8) Uani 1 1 d . . . 
H23A H -0.0549 0.5870 0.4324 0.054 Uiso 1 1 calc R . . 
H23B H -0.0696 0.4799 0.3628 0.054 Uiso 1 1 calc R . . 
H23C H -0.1367 0.5713 0.3224 0.054 Uiso 1 1 calc R . . 
C24 C 0.4259(3) 0.7734(2) 0.1225(2) 0.0289(7) Uani 1 1 d . . . 
C25 C 0.5026(4) 0.8199(4) 0.0651(3) 0.0508(10) Uani 1 1 d . . . 
H25A H 0.4869 0.8904 0.0620 0.076 Uiso 1 1 calc R . . 
H25B H 0.4855 0.7820 -0.0021 0.076 Uiso 1 1 calc R . . 
H25C H 0.5856 0.8178 0.0977 0.076 Uiso 1 1 calc R . . 
N8 N 0.0622(4) 0.3320(3) 0.3790(3) 0.0696(11) Uani 1 1 d . . . 
C27 C 0.0658(4) 0.2452(3) 0.3636(3) 0.0471(9) Uani 1 1 d . . . 
C26 C 0.0742(4) 0.1355(3) 0.3438(4) 0.0588(11) Uani 1 1 d . . . 
H26A H 0.0597 0.1136 0.2723 0.088 Uiso 1 1 calc R . . 
H26B H 0.0153 0.0991 0.3696 0.088 Uiso 1 1 calc R . . 
H26C H 0.1533 0.1209 0.3763 0.088 Uiso 1 1 calc R . . 
N9 N 0.8626(6) 0.2226(5) 0.1078(4) 0.116(2) Uani 1 1 d . . . 
C29 C 0.8014(6) 0.1771(5) 0.1428(4) 0.0854(18) Uani 1 1 d . . . 
C28 C 0.7241(6) 0.1130(7) 0.1843(7) 0.134(4) Uani 1 1 d . . . 
H28A H 0.6459 0.0986 0.1385 0.201 Uiso 1 1 calc R . . 
H28B H 0.7167 0.1483 0.2479 0.201 Uiso 1 1 calc R . . 
H28C H 0.7581 0.0493 0.1941 0.201 Uiso 1 1 calc R . . 
P1 P 0.18982(9) 0.16671(7) 0.69228(10) 0.0476(3) Uani 1 1 d . . . 
F1 F 0.2702(2) 0.2742(2) 0.7259(3) 0.0891(11) Uani 1 1 d . . . 
F2 F 0.2059(3) 0.1691(3) 0.5820(2) 0.0987(12) Uani 1 1 d . . . 
F3 F 0.3095(2) 0.11086(19) 0.7138(2) 0.0625(7) Uani 1 1 d . . . 
F5 F 0.1865(5) 0.1635(4) 0.8074(4) 0.1378(18) Uani 1 1 d . . . 
F4 F 0.0757(3) 0.2242(3) 0.6826(5) 0.143(2) Uani 1 1 d . . . 
F6 F 0.1111(3) 0.0597(2) 0.6544(4) 0.1153(15) Uani 1 1 d . . . 
P2 P 0.33384(10) 0.08778(8) 0.17537(8) 0.0471(3) Uani 1 1 d . . . 
F10 F 0.2068(3) 0.1306(2) 0.1381(2) 0.0773(8) Uani 1 1 d . . . 
F9 F 0.3412(2) 0.1549(2) 0.28383(19) 0.0626(7) Uani 1 1 d . . . 
F12 F 0.3214(5) 0.0229(3) 0.0709(3) 0.1350(17) Uani 1 1 d . . . 
F7 F 0.3988(3) 0.1866(2) 0.1452(2) 0.0782(8) Uani 1 1 d . . . 
F8 F 0.2653(3) -0.0051(2) 0.2093(3) 0.1040(13) Uani 1 1 d . . . 
F11 F 0.4580(3) 0.0490(3) 0.2214(3) 0.1097(13) Uani 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ru1 C7 1.947(3) . ? 
Ru1 N7 2.028(2) . ? 
Ru1 N5 2.030(2) . ? 
Ru1 N4 2.104(2) . ? 
Ru1 N1 2.105(2) . ? 
Ru1 N6 2.130(2) . ? 
N1 C19 1.350(4) . ? 
N1 C15 1.361(4) . ? 
N2 C7 1.354(4) . ? 
N2 C13 1.398(4) . ? 
N2 C14 1.464(4) . ? 
N3 C7 1.354(4) . ? 
N3 C8 1.393(4) . ? 
N3 C6 1.463(4) . ? 
N4 C1 1.350(4) . ? 
N4 C5 1.358(4) . ? 
N5 C24 1.134(4) . ? 
N6 C20 1.134(4) . ? 
N7 C22 1.137(4) . ? 
C1 C2 1.381(4) . ? 
C1 H1 0.9300 . ? 
C2 C3 1.384(5) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.379(5) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.390(4) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.508(4) . ? 
C6 H6A 0.9700 . ? 
C6 H6B 0.9700 . ? 
C8 C9 1.390(4) . ? 
C8 C13 1.397(4) . ? 
C9 C10 1.386(4) . ? 
C9 H9 0.9300 . ? 
C10 C11 1.389(5) . ? 
C10 H10 0.9300 . ? 
C11 C12 1.394(5) . ? 
C11 H11 0.9300 . ? 
C12 C13 1.389(4) . ? 
C12 H12 0.9300 . ? 
C14 C15 1.517(4) . ? 
C14 H14A 0.9700 . ? 
C14 H14B 0.9700 . ? 
C15 C16 1.390(4) . ? 
C16 C17 1.386(5) . ? 
C16 H16 0.9300 . ? 
C17 C18 1.375(5) . ? 
C17 H17 0.9300 . ? 
C18 C19 1.374(4) . ? 
C18 H18 0.9300 . ? 
C19 H19 0.9300 . ? 
C20 C21 1.454(4) . ? 
C21 H21A 0.9600 . ? 
C21 H21B 0.9600 . ? 
C21 H21C 0.9600 . ? 
C22 C23 1.457(4) . ? 
C23 H23A 0.9600 . ? 
C23 H23B 0.9600 . ? 
C23 H23C 0.9600 . ? 
C24 C25 1.464(5) . ? 
C25 H25A 0.9600 . ? 
C25 H25B 0.9600 . ? 
C25 H25C 0.9600 . ? 
N8 C27 1.137(5) . ? 
C27 C26 1.445(6) . ? 
C26 H26A 0.9600 . ? 
C26 H26B 0.9600 . ? 
C26 H26C 0.9600 . ? 
N9 C29 1.118(7) . ? 
C29 C28 1.443(8) . ? 
C28 H28A 0.9600 . ? 
C28 H28B 0.9600 . ? 
C28 H28C 0.9600 . ? 
P1 F4 1.545(3) . ? 
P1 F6 1.572(3) . ? 
P1 F2 1.575(4) . ? 
P1 F1 1.582(3) . ? 
P1 F3 1.589(3) . ? 
P1 F5 1.601(4) . ? 
P2 F12 1.542(3) . ? 
P2 F11 1.570(3) . ? 
P2 F8 1.583(3) . ? 
P2 F10 1.598(3) . ? 
P2 F7 1.600(3) . ? 
P2 F9 1.611(3) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
C7 Ru1 N7 94.33(10) . . ? 
C7 Ru1 N5 90.55(10) . . ? 
N7 Ru1 N5 174.99(9) . . ? 
C7 Ru1 N4 87.72(10) . . ? 
N7 Ru1 N4 89.03(9) . . ? 
N5 Ru1 N4 92.27(9) . . ? 
C7 Ru1 N1 87.95(10) . . ? 
N7 Ru1 N1 90.19(9) . . ? 
N5 Ru1 N1 88.87(9) . . ? 
N4 Ru1 N1 175.53(9) . . ? 
C7 Ru1 N6 176.23(10) . . ? 
N7 Ru1 N6 89.12(9) . . ? 
N5 Ru1 N6 86.03(9) . . ? 
N4 Ru1 N6 90.82(9) . . ? 
N1 Ru1 N6 93.57(9) . . ? 
C19 N1 C15 117.8(2) . . ? 
C19 N1 Ru1 118.6(2) . . ? 
C15 N1 Ru1 123.51(19) . . ? 
C7 N2 C13 110.4(2) . . ? 
C7 N2 C14 121.1(2) . . ? 
C13 N2 C14 128.4(2) . . ? 
C7 N3 C8 110.7(2) . . ? 
C7 N3 C6 122.5(2) . . ? 
C8 N3 C6 126.8(2) . . ? 
C1 N4 C5 117.5(2) . . ? 
C1 N4 Ru1 118.95(19) . . ? 
C5 N4 Ru1 123.21(18) . . ? 
C24 N5 Ru1 174.8(2) . . ? 
C20 N6 Ru1 170.9(2) . . ? 
C22 N7 Ru1 172.6(2) . . ? 
N4 C1 C2 123.4(3) . . ? 
N4 C1 H1 118.3 . . ? 
C2 C1 H1 118.3 . . ? 
C1 C2 C3 119.0(3) . . ? 
C1 C2 H2 120.5 . . ? 
C3 C2 H2 120.5 . . ? 
C4 C3 C2 118.3(3) . . ? 
C4 C3 H3 120.8 . . ? 
C2 C3 H3 120.8 . . ? 
C3 C4 C5 120.3(3) . . ? 
C3 C4 H4 119.8 . . ? 
C5 C4 H4 119.8 . . ? 
N4 C5 C4 121.5(3) . . ? 
N4 C5 C6 119.5(2) . . ? 
C4 C5 C6 119.0(3) . . ? 
N3 C6 C5 113.1(2) . . ? 
N3 C6 H6A 109.0 . . ? 
C5 C6 H6A 109.0 . . ? 
N3 C6 H6B 109.0 . . ? 
C5 C6 H6B 109.0 . . ? 
H6A C6 H6B 107.8 . . ? 
N3 C7 N2 106.7(2) . . ? 
N3 C7 Ru1 125.5(2) . . ? 
N2 C7 Ru1 127.7(2) . . ? 
C9 C8 N3 131.8(3) . . ? 
C9 C8 C13 122.0(3) . . ? 
N3 C8 C13 106.1(2) . . ? 
C10 C9 C8 116.4(3) . . ? 
C10 C9 H9 121.8 . . ? 
C8 C9 H9 121.8 . . ? 
C9 C10 C11 121.8(3) . . ? 
C9 C10 H10 119.1 . . ? 
C11 C10 H10 119.1 . . ? 
C10 C11 C12 122.0(3) . . ? 
C10 C11 H11 119.0 . . ? 
C12 C11 H11 119.0 . . ? 
C13 C12 C11 116.3(3) . . ? 
C13 C12 H12 121.8 . . ? 
C11 C12 H12 121.8 . . ? 
C12 C13 C8 121.4(3) . . ? 
C12 C13 N2 132.5(3) . . ? 
C8 C13 N2 106.1(2) . . ? 
N2 C14 C15 113.5(2) . . ? 
N2 C14 H14A 108.9 . . ? 
C15 C14 H14A 108.9 . . ? 
N2 C14 H14B 108.9 . . ? 
C15 C14 H14B 108.9 . . ? 
H14A C14 H14B 107.7 . . ? 
N1 C15 C16 120.9(3) . . ? 
N1 C15 C14 120.1(2) . . ? 
C16 C15 C14 119.0(3) . . ? 
C17 C16 C15 120.3(3) . . ? 
C17 C16 H16 119.8 . . ? 
C15 C16 H16 119.8 . . ? 
C18 C17 C16 118.5(3) . . ? 
C18 C17 H17 120.8 . . ? 
C16 C17 H17 120.8 . . ? 
C19 C18 C17 119.0(3) . . ? 
C19 C18 H18 120.5 . . ? 
C17 C18 H18 120.5 . . ? 
N1 C19 C18 123.5(3) . . ? 
N1 C19 H19 118.2 . . ? 
C18 C19 H19 118.2 . . ? 
N6 C20 C21 178.8(4) . . ? 
C20 C21 H21A 109.5 . . ? 
C20 C21 H21B 109.5 . . ? 
H21A C21 H21B 109.5 . . ? 
C20 C21 H21C 109.5 . . ? 
H21A C21 H21C 109.5 . . ? 
H21B C21 H21C 109.5 . . ? 
N7 C22 C23 179.8(3) . . ? 
C22 C23 H23A 109.5 . . ? 
C22 C23 H23B 109.5 . . ? 
H23A C23 H23B 109.5 . . ? 
C22 C23 H23C 109.5 . . ? 
H23A C23 H23C 109.5 . . ? 
H23B C23 H23C 109.5 . . ? 
N5 C24 C25 179.6(4) . . ? 
C24 C25 H25A 109.5 . . ? 
C24 C25 H25B 109.5 . . ? 
H25A C25 H25B 109.5 . . ? 
C24 C25 H25C 109.5 . . ? 
H25A C25 H25C 109.5 . . ? 
H25B C25 H25C 109.5 . . ? 
N8 C27 C26 178.2(5) . . ? 
C27 C26 H26A 109.5 . . ? 
C27 C26 H26B 109.5 . . ? 
H26A C26 H26B 109.5 . . ? 
C27 C26 H26C 109.5 . . ? 
H26A C26 H26C 109.5 . . ? 
H26B C26 H26C 109.5 . . ? 
N9 C29 C28 176.5(9) . . ? 
C29 C28 H28A 109.5 . . ? 
C29 C28 H28B 109.5 . . ? 
H28A C28 H28B 109.5 . . ? 
C29 C28 H28C 109.5 . . ? 
H28A C28 H28C 109.5 . . ? 
H28B C28 H28C 109.5 . . ? 
F4 P1 F6 91.08(19) . . ? 
F4 P1 F2 97.5(3) . . ? 
F6 P1 F2 89.4(2) . . ? 
F4 P1 F1 89.48(17) . . ? 
F6 P1 F1 177.6(2) . . ? 
F2 P1 F1 88.2(2) . . ? 
F4 P1 F3 174.4(3) . . ? 
F6 P1 F3 91.04(18) . . ? 
F2 P1 F3 87.69(17) . . ? 
F1 P1 F3 88.61(15) . . ? 
F4 P1 F5 87.3(3) . . ? 
F6 P1 F5 92.7(3) . . ? 
F2 P1 F5 174.7(2) . . ? 
F1 P1 F5 89.6(3) . . ? 
F3 P1 F5 87.5(2) . . ? 
F12 P2 F11 93.3(3) . . ? 
F12 P2 F8 90.1(3) . . ? 
F11 P2 F8 90.3(2) . . ? 
F12 P2 F10 91.4(2) . . ? 
F11 P2 F10 175.1(2) . . ? 
F8 P2 F10 88.43(18) . . ? 
F12 P2 F7 92.9(2) . . ? 
F11 P2 F7 91.8(2) . . ? 
F8 P2 F7 176.3(2) . . ? 
F10 P2 F7 89.29(18) . . ? 
F12 P2 F9 177.8(2) . . ? 
F11 P2 F9 88.62(19) . . ? 
F8 P2 F9 88.66(19) . . ? 
F10 P2 F9 86.66(16) . . ? 
F7 P2 F9 88.31(15) . . ? 
 
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 
C7 Ru1 N1 C19 -150.3(2) . . . . ? 
N7 Ru1 N1 C19 115.4(2) . . . . ? 
N5 Ru1 N1 C19 -59.7(2) . . . . ? 
N4 Ru1 N1 C19 -164.7(10) . . . . ? 
N6 Ru1 N1 C19 26.2(2) . . . . ? 
C7 Ru1 N1 C15 26.1(2) . . . . ? 
N7 Ru1 N1 C15 -68.2(2) . . . . ? 
N5 Ru1 N1 C15 116.7(2) . . . . ? 
N4 Ru1 N1 C15 11.8(12) . . . . ? 
N6 Ru1 N1 C15 -157.3(2) . . . . ? 
C7 Ru1 N4 C1 -145.2(2) . . . . ? 
N7 Ru1 N4 C1 -50.8(2) . . . . ? 
N5 Ru1 N4 C1 124.4(2) . . . . ? 
N1 Ru1 N4 C1 -130.8(10) . . . . ? 
N6 Ru1 N4 C1 38.3(2) . . . . ? 
C7 Ru1 N4 C5 28.0(2) . . . . ? 
N7 Ru1 N4 C5 122.3(2) . . . . ? 
N5 Ru1 N4 C5 -62.5(2) . . . . ? 
N1 Ru1 N4 C5 42.3(12) . . . . ? 
N6 Ru1 N4 C5 -148.6(2) . . . . ? 
C7 Ru1 N5 C24 145(3) . . . . ? 
N7 Ru1 N5 C24 -22(3) . . . . ? 
N4 Ru1 N5 C24 -127(3) . . . . ? 
N1 Ru1 N5 C24 57(3) . . . . ? 
N6 Ru1 N5 C24 -36(3) . . . . ? 
C7 Ru1 N6 C20 -2(3) . . . . ? 
N7 Ru1 N6 C20 154.4(16) . . . . ? 
N5 Ru1 N6 C20 -26.8(16) . . . . ? 
N4 Ru1 N6 C20 65.4(16) . . . . ? 
N1 Ru1 N6 C20 -115.4(16) . . . . ? 
C7 Ru1 N7 C22 172.8(18) . . . . ? 
N5 Ru1 N7 C22 -20(2) . . . . ? 
N4 Ru1 N7 C22 85.1(18) . . . . ? 
N1 Ru1 N7 C22 -99.3(18) . . . . ? 
N6 Ru1 N7 C22 -5.7(18) . . . . ? 
C5 N4 C1 C2 0.1(4) . . . . ? 
Ru1 N4 C1 C2 173.6(2) . . . . ? 
N4 C1 C2 C3 0.5(5) . . . . ? 
C1 C2 C3 C4 -0.7(5) . . . . ? 
C2 C3 C4 C5 0.5(5) . . . . ? 
C1 N4 C5 C4 -0.3(4) . . . . ? 
Ru1 N4 C5 C4 -173.5(2) . . . . ? 
C1 N4 C5 C6 -179.3(2) . . . . ? 
Ru1 N4 C5 C6 7.5(3) . . . . ? 
C3 C4 C5 N4 0.0(4) . . . . ? 
C3 C4 C5 C6 179.0(3) . . . . ? 
C7 N3 C6 C5 48.0(3) . . . . ? 
C8 N3 C6 C5 -135.7(3) . . . . ? 
N4 C5 C6 N3 -50.6(3) . . . . ? 
C4 C5 C6 N3 130.4(3) . . . . ? 
C8 N3 C7 N2 0.4(3) . . . . ? 
C6 N3 C7 N2 177.3(2) . . . . ? 
C8 N3 C7 Ru1 -175.98(18) . . . . ? 
C6 N3 C7 Ru1 0.9(4) . . . . ? 
C13 N2 C7 N3 0.2(3) . . . . ? 
C14 N2 C7 N3 178.1(2) . . . . ? 
C13 N2 C7 Ru1 176.50(19) . . . . ? 
C14 N2 C7 Ru1 -5.7(4) . . . . ? 
N7 Ru1 C7 N3 -121.5(2) . . . . ? 
N5 Ru1 C7 N3 59.6(2) . . . . ? 
N4 Ru1 C7 N3 -32.7(2) . . . . ? 
N1 Ru1 C7 N3 148.4(2) . . . . ? 
N6 Ru1 C7 N3 34.6(16) . . . . ? 
N7 Ru1 C7 N2 62.9(2) . . . . ? 
N5 Ru1 C7 N2 -116.0(2) . . . . ? 
N4 Ru1 C7 N2 151.7(2) . . . . ? 
N1 Ru1 C7 N2 -27.2(2) . . . . ? 
N6 Ru1 C7 N2 -141.0(14) . . . . ? 
C7 N3 C8 C9 178.8(3) . . . . ? 
C6 N3 C8 C9 2.1(5) . . . . ? 
C7 N3 C8 C13 -0.9(3) . . . . ? 
C6 N3 C8 C13 -177.6(2) . . . . ? 
N3 C8 C9 C10 -179.6(3) . . . . ? 
C13 C8 C9 C10 0.0(4) . . . . ? 
C8 C9 C10 C11 -0.3(4) . . . . ? 
C9 C10 C11 C12 0.4(5) . . . . ? 
C10 C11 C12 C13 -0.1(5) . . . . ? 
C11 C12 C13 C8 -0.2(4) . . . . ? 
C11 C12 C13 N2 178.5(3) . . . . ? 
C9 C8 C13 C12 0.2(4) . . . . ? 
N3 C8 C13 C12 179.9(3) . . . . ? 
C9 C8 C13 N2 -178.8(2) . . . . ? 
N3 C8 C13 N2 0.9(3) . . . . ? 
C7 N2 C13 C12 -179.6(3) . . . . ? 
C14 N2 C13 C12 2.8(5) . . . . ? 
C7 N2 C13 C8 -0.7(3) . . . . ? 
C14 N2 C13 C8 -178.4(3) . . . . ? 
C7 N2 C14 C15 50.1(3) . . . . ? 
C13 N2 C14 C15 -132.5(3) . . . . ? 
C19 N1 C15 C16 -0.2(4) . . . . ? 
Ru1 N1 C15 C16 -176.6(2) . . . . ? 
C19 N1 C15 C14 -177.5(2) . . . . ? 
Ru1 N1 C15 C14 6.0(3) . . . . ? 
N2 C14 C15 N1 -48.8(3) . . . . ? 
N2 C14 C15 C16 133.8(3) . . . . ? 
N1 C15 C16 C17 -1.1(4) . . . . ? 
C14 C15 C16 C17 176.2(3) . . . . ? 
C15 C16 C17 C18 1.0(5) . . . . ? 
C16 C17 C18 C19 0.4(5) . . . . ? 
C15 N1 C19 C18 1.6(4) . . . . ? 
Ru1 N1 C19 C18 178.3(2) . . . . ? 
C17 C18 C19 N1 -1.8(5) . . . . ? 
Ru1 N6 C20 C21 25(20) . . . . ? 
Ru1 N7 C22 C23 35(100) . . . . ? 
Ru1 N5 C24 C25 177(100) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              25.01 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    1.232 
_refine_diff_density_min   -0.889 
_refine_diff_density_rms    0.080 


#===END

  
data_4
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C34 H35 F12 N8 P3 Ru' 
_chemical_formula_weight          977.68 
  
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' 
 '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' 
 'N'  'N'   0.0061   0.0033 
 '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' 
  
_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                    9.9130(16) 
_cell_length_b                    12.665(2) 
_cell_length_c                    18.222(3) 
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00 
_cell_angle_gamma                 66.96 
_cell_volume                      2105.2(6) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     9918 
_cell_measurement_theta_min       3.16 
_cell_measurement_theta_max       26.80 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.13 
_exptl_crystal_size_mid           0.13 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.542 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              984 
_exptl_absorpt_coefficient_mu     0.575 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.9289 
_exptl_absorpt_correction_T_max   0.9342 
_exptl_absorpt_process_details    sadabs 
  
_exptl_special_details 
; 
 ? 
; 
  
_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   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             7390 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0450 
_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        -21 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          3.16 
_diffrn_reflns_theta_max          25.01 
_reflns_number_total              7390 
_reflns_number_gt                 6988 
_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)+(0.0532P)²+2.1561P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          7390 
_refine_ls_number_parameters      531 
_refine_ls_number_restraints      180 
_refine_ls_R_factor_all           0.0455 
_refine_ls_R_factor_gt            0.0418 
_refine_ls_wR_factor_ref          0.1049 
_refine_ls_wR_factor_gt           0.1020 
_refine_ls_goodness_of_fit_ref    1.050 
_refine_ls_restrained_S_all       1.105 
_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 0.12341(4) 0.80831(3) 0.689490(19) 0.02926(10) Uani 1 1 d . . . 
P1 P 0.04818(13) 0.87967(9) 0.81163(6) 0.0316(3) Uani 1 1 d . . . 
P2 P 0.3318(2) 0.27114(13) 0.43235(10) 0.0593(4) Uani 1 1 d . . . 
P3 P 0.53791(18) 0.68544(13) 0.22215(10) 0.0571(4) Uani 1 1 d . . . 
N1 N -0.0633(4) 0.9208(3) 0.6319(2) 0.0329(8) Uani 1 1 d . . . 
N2 N -0.1527(5) 0.9686(4) 0.5088(2) 0.0477(11) Uani 1 1 d . . . 
N3 N 0.0613(5) 0.8081(3) 0.53518(19) 0.0395(8) Uani 1 1 d . . . 
N4 N 0.2498(5) 0.6515(3) 0.5490(2) 0.0428(10) Uani 1 1 d . . . 
N5 N 0.2087(4) 0.9258(3) 0.6692(2) 0.0356(9) Uani 1 1 d . . . 
N6 N 0.3223(5) 0.7073(3) 0.7301(2) 0.0374(9) Uani 1 1 d . . . 
N7 N 0.0559(4) 0.6784(3) 0.7035(2) 0.0365(9) Uani 1 1 d . . . 
N8 N 0.8847(15) 0.5465(12) 0.8816(7) 0.169(5) Uani 1 1 d . . . 
F1 F 0.3652(17) 0.3019(7) 0.5049(4) 0.250(5) Uani 1 1 d U . . 
F2 F 0.4897(6) 0.2390(6) 0.4094(5) 0.161(3) Uani 1 1 d U . . 
F3 F 0.3008(14) 0.2400(8) 0.3570(5) 0.238(5) Uani 1 1 d U . . 
F4 F 0.1705(8) 0.2955(8) 0.4413(7) 0.206(4) Uani 1 1 d U . . 
F5 F 0.2911(7) 0.3970(4) 0.4067(4) 0.144(2) Uani 1 1 d U . . 
F6 F 0.3810(8) 0.1467(5) 0.4619(4) 0.144(2) Uani 1 1 d U . . 
F7 F 0.6309(7) 0.7199(5) 0.2778(4) 0.150(2) Uani 1 1 d U . . 
F8 F 0.6394(10) 0.6919(8) 0.1605(4) 0.190(3) Uani 1 1 d U . . 
F9 F 0.4454(7) 0.6503(5) 0.1643(3) 0.1182(18) Uani 1 1 d U . . 
F10 F 0.4347(10) 0.6760(7) 0.2834(4) 0.169(3) Uani 1 1 d U . . 
F11 F 0.4417(8) 0.8154(4) 0.2182(5) 0.165(3) Uani 1 1 d U . . 
F12 F 0.6317(7) 0.5555(4) 0.2341(4) 0.127(2) Uani 1 1 d U . . 
C1 C -0.1758(6) 1.0141(4) 0.6552(3) 0.0430(12) Uani 1 1 d . . . 
H1 H -0.1837 1.0312 0.7050 0.052 Uiso 1 1 calc R . . 
C2 C -0.2811(6) 1.0864(5) 0.6077(3) 0.0482(13) Uani 1 1 d . . . 
H2 H -0.3594 1.1506 0.6247 0.058 Uiso 1 1 calc R . . 
C3 C -0.2638(6) 1.0582(5) 0.5343(3) 0.0535(14) Uani 1 1 d . . . 
H3 H -0.3335 1.1043 0.5012 0.064 Uiso 1 1 calc R . . 
C4 C -0.0594(5) 0.9045(4) 0.5587(2) 0.0350(10) Uani 1 1 d . . . 
C5 C 0.0826(8) 0.7530(5) 0.4678(3) 0.0575(14) Uani 1 1 d . . . 
H5 H 0.0265 0.7781 0.4255 0.069 Uiso 1 1 calc R . . 
C6 C 0.2011(8) 0.6563(5) 0.4768(3) 0.0570(14) Uani 1 1 d . . . 
H6 H 0.2440 0.6012 0.4408 0.068 Uiso 1 1 calc R . . 
C7 C 0.1635(6) 0.7460(4) 0.5851(2) 0.0339(9) Uani 1 1 d . . . 
C8 C 0.3712(7) 0.5548(5) 0.5807(3) 0.0593(15) Uani 1 1 d . . . 
H8A H 0.4615 0.5639 0.5719 0.089 Uiso 1 1 calc R . . 
H8B H 0.3756 0.4848 0.5586 0.089 Uiso 1 1 calc R . . 
H8C H 0.3564 0.5521 0.6327 0.089 Uiso 1 1 calc R . . 
C9 C 0.2628(6) 0.9876(5) 0.6572(3) 0.0450(13) Uani 1 1 d . . . 
C10 C 0.3379(9) 1.0625(6) 0.6412(4) 0.0696(18) Uani 1 1 d . . . 
H10A H 0.4419 1.0202 0.6451 0.104 Uiso 1 1 calc R . . 
H10B H 0.3076 1.1250 0.6755 0.104 Uiso 1 1 calc R . . 
H10C H 0.3142 1.0922 0.5923 0.104 Uiso 1 1 calc R . . 
C11 C 0.4369(6) 0.6559(4) 0.7523(3) 0.0475(13) Uani 1 1 d . . . 
C12 C 0.5828(8) 0.5899(7) 0.7802(5) 0.092(3) Uani 1 1 d . . . 
H12A H 0.5814 0.5920 0.8329 0.137 Uiso 1 1 calc R . . 
H12B H 0.6496 0.6220 0.7623 0.137 Uiso 1 1 calc R . . 
H12C H 0.6141 0.5118 0.7639 0.137 Uiso 1 1 calc R . . 
C13 C 0.0353(6) 0.5967(4) 0.7024(3) 0.0456(12) Uani 1 1 d . . . 
C14 C 0.0120(9) 0.4912(6) 0.7004(5) 0.085(2) Uani 1 1 d . . . 
H14A H 0.0066 0.4697 0.6503 0.127 Uiso 1 1 calc R . . 
H14B H -0.0780 0.5020 0.7251 0.127 Uiso 1 1 calc R . . 
H14C H 0.0920 0.4317 0.7245 0.127 Uiso 1 1 calc R . . 
C15 C 0.1612(5) 0.7896(4) 0.8858(2) 0.0389(11) Uani 1 1 d . . . 
C16 C 0.1980(7) 0.6729(4) 0.8821(3) 0.0511(12) Uani 1 1 d . . . 
H16 H 0.1664 0.6423 0.8425 0.061 Uiso 1 1 calc R . . 
C17 C 0.2812(9) 0.6008(6) 0.9365(3) 0.074(2) Uani 1 1 d . . . 
H17 H 0.3047 0.5223 0.9332 0.089 Uiso 1 1 calc R . . 
C18 C 0.3304(9) 0.6450(6) 0.9965(4) 0.078(2) Uani 1 1 d . . . 
H18 H 0.3871 0.5967 1.0330 0.094 Uiso 1 1 calc R . . 
C19 C 0.2934(10) 0.7608(6) 1.0001(3) 0.082(2) Uani 1 1 d . . . 
H19 H 0.3245 0.7915 1.0399 0.098 Uiso 1 1 calc R . . 
C20 C 0.2100(7) 0.8331(5) 0.9454(3) 0.0579(15) Uani 1 1 d . . . 
H20 H 0.1866 0.9116 0.9487 0.069 Uiso 1 1 calc R . . 
C21 C 0.0517(5) 1.0210(4) 0.8275(2) 0.0379(11) Uani 1 1 d . . . 
C22 C 0.1877(6) 1.0275(5) 0.8282(3) 0.0457(12) Uani 1 1 d . . . 
H22 H 0.2722 0.9607 0.8254 0.055 Uiso 1 1 calc R . . 
C23 C 0.1983(8) 1.1319(6) 0.8331(3) 0.0616(16) Uani 1 1 d . . . 
H23 H 0.2901 1.1357 0.8335 0.074 Uiso 1 1 calc R . . 
C24 C 0.0751(9) 1.2302(6) 0.8373(4) 0.0724(19) Uani 1 1 d . . . 
H24 H 0.0831 1.3007 0.8422 0.087 Uiso 1 1 calc R . . 
C25 C -0.0605(9) 1.2256(5) 0.8345(4) 0.076(2) Uani 1 1 d . . . 
H25 H -0.1446 1.2929 0.8350 0.091 Uiso 1 1 calc R . . 
C26 C -0.0721(6) 1.1202(4) 0.8308(3) 0.0529(13) Uani 1 1 d . . . 
H26 H -0.1640 1.1168 0.8305 0.063 Uiso 1 1 calc R . . 
C27 C -0.1356(5) 0.8958(4) 0.8410(3) 0.0385(10) Uani 1 1 d . . . 
C28 C -0.1839(7) 0.9346(6) 0.9115(3) 0.0638(17) Uani 1 1 d . . . 
H28 H -0.1229 0.9524 0.9436 0.077 Uiso 1 1 calc R . . 
C29 C -0.3217(8) 0.9467(7) 0.9337(4) 0.081(2) Uani 1 1 d . . . 
H29 H -0.3537 0.9746 0.9805 0.098 Uiso 1 1 calc R . . 
C30 C -0.4108(8) 0.9191(7) 0.8896(4) 0.078(2) Uani 1 1 d . . . 
H30 H -0.5032 0.9274 0.9061 0.093 Uiso 1 1 calc R . . 
C31 C -0.3651(6) 0.8778(5) 0.8184(3) 0.0563(15) Uani 1 1 d . . . 
H31 H -0.4258 0.8575 0.7876 0.068 Uiso 1 1 calc R . . 
C32 C -0.2275(6) 0.8679(4) 0.7950(3) 0.0421(11) Uani 1 1 d . . . 
H32 H -0.1966 0.8420 0.7477 0.050 Uiso 1 1 calc R . . 
C33 C 0.835(3) 0.6574(12) 0.9987(9) 0.232(11) Uani 1 1 d . . . 
H33A H 0.8741 0.7156 0.9947 0.348 Uiso 1 1 calc R . . 
H33B H 0.8819 0.6069 1.0386 0.348 Uiso 1 1 calc R . . 
H33C H 0.7315 0.6927 1.0075 0.348 Uiso 1 1 calc R . . 
C34 C 0.8611(15) 0.5943(11) 0.9331(7) 0.123(4) Uani 1 1 d . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ru1 N5 2.012(4) . ? 
Ru1 N7 2.020(4) . ? 
Ru1 N6 2.025(4) . ? 
Ru1 C7 2.039(4) . ? 
Ru1 N1 2.120(4) . ? 
Ru1 P1 2.4080(11) . ? 
P1 C21 1.827(5) . ? 
P1 C27 1.832(5) . ? 
P1 C15 1.840(5) . ? 
P2 F1 1.452(7) . ? 
P2 F3 1.493(7) . ? 
P2 F4 1.514(7) . ? 
P2 F2 1.515(6) . ? 
P2 F6 1.553(5) . ? 
P2 F5 1.556(5) . ? 
P3 F8 1.531(6) . ? 
P3 F7 1.544(5) . ? 
P3 F11 1.547(5) . ? 
P3 F10 1.550(7) . ? 
P3 F12 1.557(5) . ? 
P3 F9 1.571(5) . ? 
N1 C1 1.338(6) . ? 
N1 C4 1.348(6) . ? 
N2 C3 1.317(8) . ? 
N2 C4 1.324(6) . ? 
N3 C7 1.360(6) . ? 
N3 C5 1.387(6) . ? 
N3 C4 1.401(6) . ? 
N4 C7 1.339(6) . ? 
N4 C6 1.395(6) . ? 
N4 C8 1.459(7) . ? 
N5 C9 1.130(6) . ? 
N6 C11 1.140(6) . ? 
N7 C13 1.131(6) . ? 
N8 C34 1.090(15) . ? 
C1 C2 1.388(7) . ? 
C2 C3 1.379(8) . ? 
C5 C6 1.334(8) . ? 
C9 C10 1.447(8) . ? 
C11 C12 1.450(8) . ? 
C13 C14 1.443(8) . ? 
C15 C16 1.378(7) . ? 
C15 C20 1.387(7) . ? 
C16 C17 1.380(8) . ? 
C17 C18 1.400(10) . ? 
C18 C19 1.367(10) . ? 
C19 C20 1.387(8) . ? 
C21 C26 1.372(7) . ? 
C21 C22 1.382(7) . ? 
C22 C23 1.370(8) . ? 
C23 C24 1.364(10) . ? 
C24 C25 1.369(11) . ? 
C25 C26 1.384(8) . ? 
C27 C32 1.382(7) . ? 
C27 C28 1.392(7) . ? 
C28 C29 1.375(9) . ? 
C29 C30 1.337(10) . ? 
C30 C31 1.407(9) . ? 
C31 C32 1.387(8) . ? 
C33 C34 1.405(18) . ? 
  
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 Ru1 N7 173.83(16) . . ? 
N5 Ru1 N6 87.01(16) . . ? 
N7 Ru1 N6 89.42(15) . . ? 
N5 Ru1 C7 92.27(17) . . ? 
N7 Ru1 C7 83.09(17) . . ? 
N6 Ru1 C7 95.89(18) . . ? 
N5 Ru1 N1 85.47(15) . . ? 
N7 Ru1 N1 97.44(15) . . ? 
N6 Ru1 N1 169.80(16) . . ? 
C7 Ru1 N1 77.56(17) . . ? 
N5 Ru1 P1 92.91(11) . . ? 
N7 Ru1 P1 92.06(11) . . ? 
N6 Ru1 P1 88.91(12) . . ? 
C7 Ru1 P1 173.12(16) . . ? 
N1 Ru1 P1 98.34(11) . . ? 
C21 P1 C27 104.1(2) . . ? 
C21 P1 C15 104.5(2) . . ? 
C27 P1 C15 101.1(2) . . ? 
C21 P1 Ru1 113.10(15) . . ? 
C27 P1 Ru1 117.39(16) . . ? 
C15 P1 Ru1 115.01(15) . . ? 
F1 P2 F3 178.5(8) . . ? 
F1 P2 F4 100.4(8) . . ? 
F3 P2 F4 81.0(6) . . ? 
F1 P2 F2 90.2(7) . . ? 
F3 P2 F2 88.4(7) . . ? 
F4 P2 F2 169.4(6) . . ? 
F1 P2 F6 86.7(5) . . ? 
F3 P2 F6 93.8(5) . . ? 
F4 P2 F6 93.3(4) . . ? 
F2 P2 F6 86.7(4) . . ? 
F1 P2 F5 89.6(5) . . ? 
F3 P2 F5 89.8(5) . . ? 
F4 P2 F5 89.7(4) . . ? 
F2 P2 F5 91.1(4) . . ? 
F6 P2 F5 175.7(4) . . ? 
F8 P3 F7 89.4(5) . . ? 
F8 P3 F11 93.1(5) . . ? 
F7 P3 F11 85.3(4) . . ? 
F8 P3 F10 178.3(4) . . ? 
F7 P3 F10 92.0(4) . . ? 
F11 P3 F10 88.0(5) . . ? 
F8 P3 F12 91.5(5) . . ? 
F7 P3 F12 91.8(3) . . ? 
F11 P3 F12 174.6(4) . . ? 
F10 P3 F12 87.5(4) . . ? 
F8 P3 F9 89.5(4) . . ? 
F7 P3 F9 178.9(4) . . ? 
F11 P3 F9 94.8(4) . . ? 
F10 P3 F9 89.2(4) . . ? 
F12 P3 F9 88.1(3) . . ? 
C1 N1 C4 114.4(4) . . ? 
C1 N1 Ru1 130.0(3) . . ? 
C4 N1 Ru1 115.0(3) . . ? 
C3 N2 C4 115.7(5) . . ? 
C7 N3 C5 111.6(4) . . ? 
C7 N3 C4 119.3(4) . . ? 
C5 N3 C4 128.2(4) . . ? 
C7 N4 C6 109.6(4) . . ? 
C7 N4 C8 125.7(4) . . ? 
C6 N4 C8 124.6(4) . . ? 
C9 N5 Ru1 176.7(4) . . ? 
C11 N6 Ru1 175.7(4) . . ? 
C13 N7 Ru1 168.2(4) . . ? 
N1 C1 C2 122.5(5) . . ? 
C3 C2 C1 116.6(5) . . ? 
N2 C3 C2 122.8(5) . . ? 
N2 C4 N1 127.9(5) . . ? 
N2 C4 N3 118.6(4) . . ? 
N1 C4 N3 113.5(4) . . ? 
C6 C5 N3 105.0(5) . . ? 
C5 C6 N4 108.8(4) . . ? 
N4 C7 N3 105.1(4) . . ? 
N4 C7 Ru1 139.8(4) . . ? 
N3 C7 Ru1 114.3(3) . . ? 
N5 C9 C10 177.6(6) . . ? 
N6 C11 C12 179.5(7) . . ? 
N7 C13 C14 178.9(7) . . ? 
C16 C15 C20 118.5(5) . . ? 
C16 C15 P1 118.1(4) . . ? 
C20 C15 P1 123.4(4) . . ? 
C15 C16 C17 120.9(5) . . ? 
C16 C17 C18 120.5(6) . . ? 
C19 C18 C17 118.5(6) . . ? 
C18 C19 C20 120.9(6) . . ? 
C19 C20 C15 120.7(6) . . ? 
C26 C21 C22 119.2(5) . . ? 
C26 C21 P1 123.5(4) . . ? 
C22 C21 P1 116.9(4) . . ? 
C23 C22 C21 120.2(6) . . ? 
C24 C23 C22 120.3(6) . . ? 
C23 C24 C25 120.2(6) . . ? 
C24 C25 C26 119.7(6) . . ? 
C21 C26 C25 120.3(6) . . ? 
C32 C27 C28 118.7(5) . . ? 
C32 C27 P1 121.4(4) . . ? 
C28 C27 P1 119.9(4) . . ? 
C29 C28 C27 120.0(6) . . ? 
C30 C29 C28 121.6(6) . . ? 
C29 C30 C31 120.1(6) . . ? 
C32 C31 C30 118.6(6) . . ? 
C27 C32 C31 121.0(5) . . ? 
N8 C34 C33 178(2) . . ? 
  
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              25.01 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    0.705 
_refine_diff_density_min   -0.509 
_refine_diff_density_rms    0.074 


#===END

  
data_5 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C24 H22 F12 N8 P2 Ru' 
_chemical_formula_weight          813.51 
  
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' 
 '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            monoclinic 
_symmetry_space_group_name_H-M    P2(1)/m 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
 '-x, -y, -z' 
 'x, -y-1/2, z' 
  
_cell_length_a                    10.9570(8) 
_cell_length_b                    22.2567(16) 
_cell_length_c                    16.8706(11) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  97.384(6) 
_cell_angle_gamma                 90.00 
_cell_volume                      4080.1(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.27 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.324 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1616 
_exptl_absorpt_coefficient_mu     0.542 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.56034 
_exptl_absorpt_correction_T_max   1.00000 
_exptl_absorpt_process_details    sadabs 
  
_exptl_special_details 
; 
 ? 
; 
  
_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   'multiwire proportional' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             15951 
_diffrn_reflns_av_R_equivalents   0.0278 
_diffrn_reflns_av_sigmaI/netI     0.0430 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        26 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          2.79 
_diffrn_reflns_theta_max          25.01 
_reflns_number_total              7385 
_reflns_number_gt                 5437 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker FRAMBO' 
_computing_cell_refinement        'Bruker FRAMBO' 
_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)+(0.1117P)²+2.2639P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          7385 
_refine_ls_number_parameters      436 
_refine_ls_number_restraints      6 
_refine_ls_R_factor_all           0.0794 
_refine_ls_R_factor_gt            0.0604 
_refine_ls_wR_factor_ref          0.1904 
_refine_ls_wR_factor_gt           0.1788 
_refine_ls_goodness_of_fit_ref    1.083 
_refine_ls_restrained_S_all       1.088 
_refine_ls_shift/su_max           0.070 
_refine_ls_shift/su_mean          0.002 
  
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 0.58297(3) 0.487557(18) 0.23163(2) 0.04293(17) Uani 1 1 d . . . 
P1 P 0.07516(17) 0.41750(10) 0.15115(12) 0.0836(6) Uani 1 1 d . . . 
N1 N 0.4389(4) 0.52057(18) 0.1515(2) 0.0432(9) Uani 1 1 d . . . 
N7 N 0.7069(4) 0.5344(2) 0.1744(2) 0.0474(9) Uani 1 1 d . . . 
N8 N 0.7277(4) 0.4531(2) 0.3038(2) 0.0482(10) Uani 1 1 d . . . 
N5 N 0.4636(4) 0.4465(2) 0.2998(2) 0.0462(10) Uani 1 1 d . . . 
N6 N 0.5631(4) 0.5562(2) 0.3168(2) 0.0473(10) Uani 1 1 d . . . 
C5 C 0.4071(5) 0.4873(2) 0.0857(3) 0.0514(12) Uani 1 1 d . . . 
C2 C 0.5669(4) 0.4244(2) 0.1460(3) 0.0436(11) Uani 1 1 d . . . 
N4 N 0.6146(4) 0.3713(2) 0.1267(2) 0.0536(10) Uani 1 1 d . . . 
N3 N 0.4763(4) 0.4354(2) 0.0848(2) 0.0517(10) Uani 1 1 d . . . 
N2 N 0.3222(5) 0.4989(3) 0.0244(3) 0.0688(14) Uani 1 1 d . . . 
C13 C 0.4268(5) 0.4819(3) 0.3572(3) 0.0546(13) Uani 1 1 d . . . 
C21 C 0.7797(5) 0.5576(3) 0.1439(3) 0.0539(13) Uani 1 1 d . . . 
C14 C 0.4776(5) 0.5410(3) 0.3661(3) 0.0541(13) Uani 1 1 d . . . 
C12 C 0.3469(5) 0.4621(3) 0.4114(3) 0.0646(16) Uani 1 1 d . . . 
C3 C 0.5536(6) 0.3499(3) 0.0561(3) 0.0689(17) Uani 1 1 d . . . 
H3 H 0.5700 0.3138 0.0317 0.083 Uiso 1 1 calc R . . 
C17 C 0.3127(7) 0.5036(4) 0.4695(4) 0.084(2) Uani 1 1 d . . . 
H17 H 0.2553 0.4921 0.5027 0.101 Uiso 1 1 calc R . . 
C11 C 0.3065(6) 0.4032(3) 0.4043(4) 0.0732(18) Uani 1 1 d . . . 
H11 H 0.2528 0.3883 0.4380 0.088 Uiso 1 1 calc R . . 
C20 C 0.6155(6) 0.6093(3) 0.3255(3) 0.0618(14) Uani 1 1 d . . . 
H20 H 0.6725 0.6202 0.2918 0.074 Uiso 1 1 calc R . . 
C23 C 0.8122(6) 0.4345(3) 0.3421(3) 0.0662(15) Uani 1 1 d . . . 
C4 C 0.4671(6) 0.3894(3) 0.0281(3) 0.0634(15) Uani 1 1 d . . . 
H4 H 0.4126 0.3868 -0.0188 0.076 Uiso 1 1 calc R . . 
C15 C 0.4449(6) 0.5795(3) 0.4257(3) 0.0682(17) Uani 1 1 d . . . 
C22 C 0.8741(6) 0.5855(3) 0.1038(4) 0.0771(18) Uani 1 1 d . . . 
H22A H 0.9530 0.5691 0.1242 0.116 Uiso 1 1 calc R . . 
H22B H 0.8743 0.6281 0.1131 0.116 Uiso 1 1 calc R . . 
H22C H 0.8577 0.5779 0.0474 0.116 Uiso 1 1 calc R . . 
C6 C 0.3731(5) 0.5712(3) 0.1546(3) 0.0627(14) Uani 1 1 d . . . 
H6 H 0.3903 0.5967 0.1983 0.075 Uiso 1 1 calc R . . 
C9 C 0.4250(5) 0.3903(3) 0.2952(3) 0.0612(14) Uani 1 1 d . . . 
H9 H 0.4510 0.3655 0.2563 0.073 Uiso 1 1 calc R . . 
C8 C 0.2577(6) 0.5494(3) 0.0304(4) 0.0733(17) Uani 1 1 d . . . 
H8 H 0.1957 0.5592 -0.0105 0.088 Uiso 1 1 calc R . . 
C10 C 0.3466(6) 0.3664(3) 0.3464(4) 0.0779(18) Uani 1 1 d . . . 
H10 H 0.3217 0.3265 0.3417 0.093 Uiso 1 1 calc R . . 
C19 C 0.5880(7) 0.6498(3) 0.3839(4) 0.0802(19) Uani 1 1 d . . . 
H19 H 0.6289 0.6864 0.3896 0.096 Uiso 1 1 calc R . . 
C1 C 0.7137(6) 0.3396(3) 0.1767(4) 0.0755(17) Uani 1 1 d . . . 
H1A H 0.7838 0.3657 0.1874 0.113 Uiso 1 1 calc R . . 
H1B H 0.7364 0.3044 0.1492 0.113 Uiso 1 1 calc R . . 
H1C H 0.6859 0.3282 0.2262 0.113 Uiso 1 1 calc R . . 
C7 C 0.2797(6) 0.5866(3) 0.0939(4) 0.0785(18) Uani 1 1 d . . . 
H7 H 0.2338 0.6214 0.0971 0.094 Uiso 1 1 calc R . . 
C18 C 0.5025(7) 0.6363(3) 0.4322(4) 0.081(2) Uani 1 1 d . . . 
H18 H 0.4820 0.6642 0.4694 0.098 Uiso 1 1 calc R . . 
C16 C 0.3604(7) 0.5573(4) 0.4769(4) 0.086(2) Uani 1 1 d . . . 
H16 H 0.3387 0.5822 0.5171 0.103 Uiso 1 1 calc R . . 
F3 F 0.0570(6) 0.4620(4) 0.0800(4) 0.177(3) Uani 1 1 d . . . 
F2 F -0.0487(5) 0.4409(3) 0.1769(4) 0.163(3) Uani 1 1 d . . . 
C24 C 0.9226(7) 0.4080(5) 0.3884(5) 0.117(3) Uani 1 1 d . . . 
H24A H 0.9805 0.3970 0.3528 0.175 Uiso 1 1 calc R . . 
H24B H 0.8995 0.3729 0.4161 0.175 Uiso 1 1 calc R . . 
H24C H 0.9594 0.4369 0.4265 0.175 Uiso 1 1 calc R . . 
F4 F 0.0890(8) 0.3761(5) 0.2211(5) 0.233(5) Uani 1 1 d . . . 
F1 F 0.1951(5) 0.3972(3) 0.1217(5) 0.183(3) Uani 1 1 d . . . 
F5 F 0.1535(8) 0.4660(4) 0.1970(5) 0.215(4) Uani 1 1 d . . . 
P2 P 0.2811(3) 0.7500 0.5619(2) 0.0937(9) Uani 1 2 d S . . 
F9 F 0.4176(9) 0.7500 0.5496(7) 0.178(4) Uani 1 2 d S . . 
F6 F -0.0011(7) 0.3697(5) 0.0968(5) 0.232(4) Uani 1 1 d . . . 
F8 F 0.1495(11) 0.7500 0.5763(11) 0.277(8) Uani 1 2 d S . . 
F10 F 0.2537(8) 0.7037(5) 0.4936(5) 0.257(5) Uani 1 1 d . . . 
F7 F 0.3190(10) 0.6985(5) 0.6154(6) 0.319(7) Uani 1 1 d . . . 
P3 P 0.6643(5) 0.7500 0.1599(2) 0.1220(14) Uani 1 2 d SD . . 
F11 F 0.6409(12) 0.7500 0.2490(5) 0.238(6) Uani 1 2 d SD . . 
F12 F 0.5866(11) 0.6952(4) 0.1424(5) 0.290(6) Uani 1 1 d D . . 
F13 F 0.7763(9) 0.7008(4) 0.1920(8) 0.298(6) Uani 1 1 d D . . 
F14 F 0.712(2) 0.7500 0.0831(7) 0.58(3) Uani 1 2 d SD . . 
  
  
_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 C2 2.007(5) . ? 
Ru1 N8 2.022(4) . ? 
Ru1 N7 2.049(4) . ? 
Ru1 N5 2.063(4) . ? 
Ru1 N1 2.077(4) . ? 
Ru1 N6 2.126(4) . ? 
P1 F4 1.490(6) . ? 
P1 F5 1.526(8) . ? 
P1 F1 1.532(5) . ? 
P1 F3 1.549(6) . ? 
P1 F2 1.566(5) . ? 
P1 F6 1.573(8) . ? 
N1 C5 1.342(7) . ? 
N1 C6 1.343(7) . ? 
N7 C21 1.128(6) . ? 
N8 C23 1.137(7) . ? 
N5 C9 1.320(7) . ? 
N5 C13 1.350(7) . ? 
N6 C20 1.314(7) . ? 
N6 C14 1.372(6) . ? 
C5 N2 1.325(7) . ? 
C5 N3 1.384(7) . ? 
C2 N4 1.349(6) . ? 
C2 N3 1.359(6) . ? 
N4 C3 1.374(7) . ? 
N4 C1 1.467(7) . ? 
N3 C4 1.396(7) . ? 
N2 C8 1.339(9) . ? 
C13 C12 1.415(7) . ? 
C13 C14 1.429(8) . ? 
C21 C22 1.448(7) . ? 
C14 C15 1.401(8) . ? 
C12 C11 1.385(10) . ? 
C12 C17 1.431(10) . ? 
C3 C4 1.333(8) . ? 
C17 C16 1.303(10) . ? 
C11 C10 1.388(9) . ? 
C20 C19 1.396(8) . ? 
C23 C24 1.476(9) . ? 
C15 C18 1.412(10) . ? 
C15 C16 1.433(10) . ? 
C6 C7 1.393(8) . ? 
C9 C10 1.398(8) . ? 
C8 C7 1.351(9) . ? 
C19 C18 1.352(9) . ? 
P2 F7 1.485(8) 4_575 ? 
P2 F7 1.485(8) . ? 
P2 F8 1.493(10) . ? 
P2 F9 1.536(9) . ? 
P2 F10 1.546(8) 4_575 ? 
P2 F10 1.546(8) . ? 
P3 F14 1.460(8) . ? 
P3 F12 1.495(8) . ? 
P3 F12 1.495(8) 4_575 ? 
P3 F11 1.557(8) . ? 
P3 F13 1.681(9) 4_575 ? 
P3 F13 1.681(9) . ? 
  
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 
C2 Ru1 N8 99.06(18) . . ? 
C2 Ru1 N7 91.10(17) . . ? 
N8 Ru1 N7 87.76(16) . . ? 
C2 Ru1 N5 95.03(17) . . ? 
N8 Ru1 N5 90.05(16) . . ? 
N7 Ru1 N5 173.74(16) . . ? 
C2 Ru1 N1 77.90(18) . . ? 
N8 Ru1 N1 176.42(15) . . ? 
N7 Ru1 N1 90.41(15) . . ? 
N5 Ru1 N1 92.08(15) . . ? 
C2 Ru1 N6 169.08(17) . . ? 
N8 Ru1 N6 90.33(16) . . ? 
N7 Ru1 N6 94.87(16) . . ? 
N5 Ru1 N6 79.28(16) . . ? 
N1 Ru1 N6 92.89(15) . . ? 
F4 P1 F5 92.5(6) . . ? 
F4 P1 F1 94.0(4) . . ? 
F5 P1 F1 85.6(5) . . ? 
F4 P1 F3 177.7(5) . . ? 
F5 P1 F3 87.1(5) . . ? 
F1 P1 F3 88.1(4) . . ? 
F4 P1 F2 89.4(4) . . ? 
F5 P1 F2 94.3(5) . . ? 
F1 P1 F2 176.6(4) . . ? 
F3 P1 F2 88.5(4) . . ? 
F4 P1 F6 92.1(6) . . ? 
F5 P1 F6 174.7(5) . . ? 
F1 P1 F6 91.4(5) . . ? 
F3 P1 F6 88.5(5) . . ? 
F2 P1 F6 88.4(4) . . ? 
C5 N1 C6 114.3(5) . . ? 
C5 N1 Ru1 116.0(3) . . ? 
C6 N1 Ru1 129.7(4) . . ? 
C21 N7 Ru1 176.1(4) . . ? 
C23 N8 Ru1 177.1(4) . . ? 
C9 N5 C13 118.2(4) . . ? 
C9 N5 Ru1 127.5(4) . . ? 
C13 N5 Ru1 114.2(3) . . ? 
C20 N6 C14 118.3(5) . . ? 
C20 N6 Ru1 129.8(4) . . ? 
C14 N6 Ru1 111.8(3) . . ? 
N2 C5 N1 128.3(5) . . ? 
N2 C5 N3 119.0(5) . . ? 
N1 C5 N3 112.7(5) . . ? 
N4 C2 N3 104.0(4) . . ? 
N4 C2 Ru1 141.9(4) . . ? 
N3 C2 Ru1 114.1(4) . . ? 
C2 N4 C3 110.6(5) . . ? 
C2 N4 C1 124.3(4) . . ? 
C3 N4 C1 125.0(5) . . ? 
C2 N3 C5 119.3(4) . . ? 
C2 N3 C4 111.7(5) . . ? 
C5 N3 C4 128.9(5) . . ? 
C5 N2 C8 115.4(6) . . ? 
N5 C13 C12 123.3(6) . . ? 
N5 C13 C14 117.7(4) . . ? 
C12 C13 C14 119.0(5) . . ? 
N7 C21 C22 178.1(6) . . ? 
N6 C14 C15 122.9(6) . . ? 
N6 C14 C13 116.7(5) . . ? 
C15 C14 C13 120.3(5) . . ? 
C11 C12 C13 117.1(6) . . ? 
C11 C12 C17 124.2(6) . . ? 
C13 C12 C17 118.7(7) . . ? 
C4 C3 N4 108.9(5) . . ? 
C16 C17 C12 121.3(6) . . ? 
C12 C11 C10 119.5(5) . . ? 
N6 C20 C19 121.9(6) . . ? 
N8 C23 C24 177.0(7) . . ? 
C3 C4 N3 104.8(5) . . ? 
C14 C15 C18 116.7(6) . . ? 
C14 C15 C16 117.8(7) . . ? 
C18 C15 C16 125.4(6) . . ? 
N1 C6 C7 121.6(6) . . ? 
N5 C9 C10 122.8(6) . . ? 
N2 C8 C7 122.1(6) . . ? 
C11 C10 C9 119.1(6) . . ? 
C18 C19 C20 120.8(6) . . ? 
C8 C7 C6 118.2(6) . . ? 
C19 C18 C15 119.3(6) . . ? 
C17 C16 C15 122.7(6) . . ? 
F7 P2 F7 101.1(10) 4_575 . ? 
F7 P2 F8 95.8(6) 4_575 . ? 
F7 P2 F8 95.8(6) . . ? 
F7 P2 F9 83.2(5) 4_575 . ? 
F7 P2 F9 83.2(5) . . ? 
F8 P2 F9 178.4(9) . . ? 
F7 P2 F10 87.2(6) 4_575 4_575 ? 
F7 P2 F10 168.4(8) . 4_575 ? 
F8 P2 F10 91.3(7) . 4_575 ? 
F9 P2 F10 89.9(5) . 4_575 ? 
F7 P2 F10 168.4(8) 4_575 . ? 
F7 P2 F10 87.2(6) . . ? 
F8 P2 F10 91.3(7) . . ? 
F9 P2 F10 89.9(5) . . ? 
F10 P2 F10 83.6(8) 4_575 . ? 
F14 P3 F12 94.9(5) . . ? 
F14 P3 F12 94.9(5) . 4_575 ? 
F12 P3 F12 109.4(10) . 4_575 ? 
F14 P3 F11 168.4(10) . . ? 
F12 P3 F11 91.7(4) . . ? 
F12 P3 F11 91.7(4) 4_575 . ? 
F14 P3 F13 87.4(5) . 4_575 ? 
F12 P3 F13 165.6(8) . 4_575 ? 
F12 P3 F13 84.6(4) 4_575 4_575 ? 
F11 P3 F13 83.9(5) . 4_575 ? 
F14 P3 F13 87.4(5) . . ? 
F12 P3 F13 84.6(4) . . ? 
F12 P3 F13 165.6(8) 4_575 . ? 
F11 P3 F13 83.9(5) . . ? 
F13 P3 F13 81.3(8) 4_575 . ? 
  
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              25.01 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    1.216 
_refine_diff_density_min   -0.459 
_refine_diff_density_rms    0.094 
  
# SQUEEZE RESULTS (APPEND TO CIF) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_ 
  _platon_squeeze_void_nr 
  _platon_squeeze_void_average_x 
  _platon_squeeze_void_average_y 
  _platon_squeeze_void_average_z 
  _platon_squeeze_void_volume 
  _platon_squeeze_void_count_electrons 
  _platon_squeeze_void_content 
   1  0.000  0.186 -0.361      1401       194 ' ' 
_platon_squeeze_details 
; 
; 


