


      ################################################################
      #                                                              #     
      #                    Supporting Information                    #   
      #             CIF files for compounds 2, 2a, 3 and 4.          #   
      #                                                              # 
      #                                                              #
      ################################################################


data_global

_journal_coden_Cambridge         0579

_publ_requested_journal          ' Organometallics '
_publ_contact_author_name        ' Jitendra K. Bera '

_publ_contact_author_address     
;
Department of Chemistry
IIT Kanpur 208016 INDIA
;
_publ_contact_author_phone       ' +91 512 259 7336'
_publ_contact_author_fax         ' +91 512 259 7436'
_publ_contact_author_email       ' jbera@iitk.ac.in '
loop_
_publ_author_name
_publ_author_address

' Jitendra K. Bera '
;
Department of Chemistry
IIT Kanpur 208016 INDIA
;

_publ_section_title              
;
 'The C-C Bond Forming Reaction Through 
Aldol-Type Addition Mediated by 
[Ru2(CO)4]2+ Core' 

;
 
data_compound2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C31 H32 B2 F8 N4 O7 Ru2' 
_chemical_formula_weight          948.37 
 
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' 
 'B'  'B'   0.0013   0.0007 
 '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' 
 '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/c' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 
_cell_length_a                    12.590(5) 
_cell_length_b                    8.383(3) 
_cell_length_c                    20.993(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  123.243(16) 
_cell_angle_gamma                 90.00 
_cell_volume                      1853.1(11) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     100(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           0.22 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.700 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              944 
_exptl_absorpt_coefficient_mu     0.905 
_exptl_absorpt_correction_type    multi-scan  
_exptl_absorpt_correction_T_min   0.8257 
_exptl_absorpt_correction_T_max   0.8397 
_exptl_absorpt_process_details    SADABS 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(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   'Bruker SMART APEX' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             8774 
_diffrn_reflns_av_R_equivalents   0.0988 
_diffrn_reflns_av_sigmaI/netI     0.1187 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        8 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          2.32 
_diffrn_reflns_theta_max          24.71 
_reflns_number_total              3140 
_reflns_number_gt                 2079 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker APEX' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ORTEP' 
_computing_publication_material   'ciftab' 
 
_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)+(0.1336P)²+0.0000P] 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          3140 
_refine_ls_number_parameters      237 
_refine_ls_number_restraints      6 
_refine_ls_R_factor_all           0.1183 
_refine_ls_R_factor_gt            0.0833 
_refine_ls_wR_factor_ref          0.2143 
_refine_ls_wR_factor_gt           0.1955 
_refine_ls_goodness_of_fit_ref    0.982 
_refine_ls_restrained_S_all       0.982 
_refine_ls_shift/su_max           0.006 
_refine_ls_shift/su_mean          0.003 
 
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 -0.42311(7) -0.05132(9) -0.67596(4) 0.0187(3) Uani 1 1 d . . . 
O1 O -0.6100(7) 0.1224(8) -0.6556(4) 0.0275(16) Uani 1 1 d . . . 
O2 O -0.3170(7) 0.2688(9) -0.6727(4) 0.0349(19) Uani 1 1 d . . . 
O3 O -0.2800(6) -0.1130(8) -0.5536(4) 0.0234(16) Uani 1 1 d . . . 
N2 N -0.3031(8) -0.1757(9) -0.7014(4) 0.0208(18) Uani 1 1 d . . . 
N1 N -0.5217(8) -0.2750(9) -0.6870(5) 0.0205(18) Uani 1 1 d . . . 
C1 C -0.5388(10) 0.0562(12) -0.6620(5) 0.027(2) Uani 1 1 d . . . 
C2 C -0.3522(9) 0.1455(12) -0.6721(5) 0.021(2) Uani 1 1 d . . . 
C14 C -0.2725(9) -0.3943(11) -0.7649(5) 0.020(2) Uani 1 1 d . . . 
C18 C -0.4694(9) -0.3883(11) -0.6341(5) 0.020(2) Uani 1 1 d . . . 
C13 C -0.1401(11) -0.3899(13) -0.7098(6) 0.032(3) Uani 1 1 d . . . 
H13 H -0.0848 -0.4648 -0.7113 0.039 Uiso 1 1 calc R . . 
C19 C -0.3280(10) -0.3909(11) -0.5777(5) 0.023(2) Uani 1 1 d . . . 
H19A H -0.2865 -0.3810 -0.6061 0.028 Uiso 1 1 calc R . . 
H19B H -0.3046 -0.4965 -0.5524 0.028 Uiso 1 1 calc R . . 
C20 C -0.2737(10) -0.2637(11) -0.5164(5) 0.023(2) Uani 1 1 d . . . 
C12 C -0.0936(10) -0.2758(13) -0.6545(6) 0.028(3) Uani 1 1 d . . . 
H12 H -0.0048 -0.2659 -0.6184 0.034 Uiso 1 1 calc R . . 
C17 C -0.5427(10) -0.5076(13) -0.6281(6) 0.029(3) Uani 1 1 d . . . 
H17 H -0.5026 -0.5875 -0.5899 0.035 Uiso 1 1 calc R . . 
C11 C -0.1781(9) -0.1744(12) -0.6518(5) 0.022(2) Uani 1 1 d . . . 
H11 H -0.1443 -0.0987 -0.6116 0.027 Uiso 1 1 calc R . . 
C16 C -0.6698(10) -0.5075(12) -0.6769(6) 0.024(2) Uani 1 1 d . . . 
H16 H -0.7201 -0.5843 -0.6717 0.029 Uiso 1 1 calc R . . 
C22 C -0.3494(11) -0.2485(14) -0.4803(6) 0.040(3) Uani 1 1 d . . . 
H22A H -0.3118 -0.1651 -0.4412 0.060 Uiso 1 1 calc R . . 
H22B H -0.3480 -0.3503 -0.4569 0.060 Uiso 1 1 calc R . . 
H22C H -0.4373 -0.2200 -0.5194 0.060 Uiso 1 1 calc R . . 
C21 C -0.1355(11) -0.2982(14) -0.4581(6) 0.041(3) Uani 1 1 d . . . 
H21A H -0.0905 -0.3112 -0.4838 0.061 Uiso 1 1 calc R . . 
H21B H -0.1281 -0.3964 -0.4306 0.061 Uiso 1 1 calc R . . 
H21C H -0.0981 -0.2093 -0.4220 0.061 Uiso 1 1 calc R . . 
F13 F 0.2014(7) -0.6476(7) -0.0911(4) 0.0486(18) Uani 1 1 d D . . 
F12 F 0.3060(7) -0.8407(8) -0.1092(4) 0.055(2) Uani 1 1 d D . . 
F11 F 0.1810(6) -0.9031(8) -0.0666(4) 0.052(2) Uani 1 1 d D . . 
F14 F 0.3617(7) -0.7788(10) 0.0087(4) 0.069(2) Uani 1 1 d D . . 
B1A B 0.2609(9) -0.7905(11) -0.0666(5) 0.027(3) Uani 1 1 d D . . 
O1S O 0.0000 -0.3302(14) -0.2500 0.047(3) Uiso 1 2 d S . . 
C1S C 0.0000 -0.1850(16) -0.2500 0.024(3) Uiso 1 2 d S . . 
C2S C -0.0802(12) -0.0943(13) -0.2326(7) 0.037(3) Uiso 1 1 d . . . 
H2S1 H -0.1269 -0.1681 -0.2204 0.056 Uiso 1 1 calc R . . 
H2S2 H -0.1406 -0.0297 -0.2769 0.056 Uiso 1 1 calc R . . 
H2S3 H -0.0270 -0.0243 -0.1890 0.056 Uiso 1 1 calc R . . 
C15 C -0.6473(8) -0.2825(11) -0.7388(5) 0.016(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 
Ru1 C2 1.856(11) . ? 
Ru1 C1 1.867(12) . ? 
Ru1 N2 2.131(8) . ? 
Ru1 N1 2.189(8) . ? 
Ru1 O3 2.244(6) . ? 
Ru1 Ru1 2.6103(17) 2_453 ? 
O1 C1 1.124(12) . ? 
O2 C2 1.128(12) . ? 
O3 C20 1.465(11) . ? 
N2 C11 1.328(12) . ? 
N2 C15 1.380(12) 2_453 ? 
N1 C18 1.330(12) . ? 
N1 C15 1.343(12) . ? 
C14 C16 1.396(14) 2_453 ? 
C14 C15 1.411(13) 2_453 ? 
C14 C13 1.416(14) . ? 
C18 C17 1.413(14) . ? 
C18 C19 1.503(13) . ? 
C13 C12 1.364(15) . ? 
C13 H13 0.9500 . ? 
C19 C20 1.515(13) . ? 
C19 H19A 0.9900 . ? 
C19 H19B 0.9900 . ? 
C20 C21 1.508(15) . ? 
C20 C22 1.513(15) . ? 
C12 C11 1.388(14) . ? 
C12 H12 0.9500 . ? 
C17 C16 1.346(15) . ? 
C17 H17 0.9500 . ? 
C11 H11 0.9500 . ? 
C16 C14 1.396(14) 2_453 ? 
C16 H16 0.9500 . ? 
C22 H22A 0.9800 . ? 
C22 H22B 0.9800 . ? 
C22 H22C 0.9800 . ? 
C21 H21A 0.9800 . ? 
C21 H21B 0.9800 . ? 
C21 H21C 0.9800 . ? 
F13 B1A 1.355(10) . ? 
F12 B1A 1.362(10) . ? 
F11 B1A 1.380(10) . ? 
F14 B1A 1.386(10) . ? 
O1S C1S 1.218(17) . ? 
C1S C2S 1.461(13) 2_554 ? 
C1S C2S 1.461(13) . ? 
C2S H2S1 0.9800 . ? 
C2S H2S2 0.9800 . ? 
C2S H2S3 0.9800 . ? 
C15 N2 1.380(12) 2_453 ? 
C15 C14 1.411(13) 2_453 ? 
 
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 C1 87.8(4) . . ? 
C2 Ru1 N2 93.2(4) . . ? 
C1 Ru1 N2 175.3(4) . . ? 
C2 Ru1 N1 175.4(4) . . ? 
C1 Ru1 N1 89.1(4) . . ? 
N2 Ru1 N1 89.6(3) . . ? 
C2 Ru1 O3 95.1(3) . . ? 
C1 Ru1 O3 97.9(3) . . ? 
N2 Ru1 O3 86.5(3) . . ? 
N1 Ru1 O3 88.7(3) . . ? 
C2 Ru1 Ru1 94.4(3) . 2_453 ? 
C1 Ru1 Ru1 93.1(3) . 2_453 ? 
N2 Ru1 Ru1 82.3(2) . 2_453 ? 
N1 Ru1 Ru1 82.3(2) . 2_453 ? 
O3 Ru1 Ru1 165.67(18) . 2_453 ? 
C20 O3 Ru1 125.7(5) . . ? 
C11 N2 C15 118.0(8) . 2_453 ? 
C11 N2 Ru1 119.8(7) . . ? 
C15 N2 Ru1 121.0(6) 2_453 . ? 
C18 N1 C15 117.8(8) . . ? 
C18 N1 Ru1 122.1(7) . . ? 
C15 N1 Ru1 118.3(6) . . ? 
O1 C1 Ru1 178.1(9) . . ? 
O2 C2 Ru1 175.4(9) . . ? 
C16 C14 C15 117.1(9) 2_453 2_453 ? 
C16 C14 C13 123.2(10) 2_453 . ? 
C15 C14 C13 119.7(9) 2_453 . ? 
N1 C18 C17 122.1(9) . . ? 
N1 C18 C19 119.9(8) . . ? 
C17 C18 C19 117.9(9) . . ? 
C12 C13 C14 118.5(10) . . ? 
C12 C13 H13 120.7 . . ? 
C14 C13 H13 120.7 . . ? 
C18 C19 C20 116.6(9) . . ? 
C18 C19 H19A 108.2 . . ? 
C20 C19 H19A 108.2 . . ? 
C18 C19 H19B 108.2 . . ? 
C20 C19 H19B 108.2 . . ? 
H19A C19 H19B 107.3 . . ? 
O3 C20 C21 107.4(8) . . ? 
O3 C20 C22 109.3(8) . . ? 
C21 C20 C22 111.9(9) . . ? 
O3 C20 C19 106.6(7) . . ? 
C21 C20 C19 109.7(9) . . ? 
C22 C20 C19 111.7(8) . . ? 
C13 C12 C11 118.9(10) . . ? 
C13 C12 H12 120.5 . . ? 
C11 C12 H12 120.5 . . ? 
C16 C17 C18 119.6(10) . . ? 
C16 C17 H17 120.2 . . ? 
C18 C17 H17 120.2 . . ? 
N2 C11 C12 124.6(9) . . ? 
N2 C11 H11 117.7 . . ? 
C12 C11 H11 117.7 . . ? 
C17 C16 C14 119.8(10) . 2_453 ? 
C17 C16 H16 120.1 . . ? 
C14 C16 H16 120.1 2_453 . ? 
C20 C22 H22A 109.5 . . ? 
C20 C22 H22B 109.5 . . ? 
H22A C22 H22B 109.5 . . ? 
C20 C22 H22C 109.5 . . ? 
H22A C22 H22C 109.5 . . ? 
H22B C22 H22C 109.5 . . ? 
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 . . ? 
F13 B1A F12 111.5(8) . . ? 
F13 B1A F11 110.7(8) . . ? 
F12 B1A F11 110.8(8) . . ? 
F13 B1A F14 109.9(8) . . ? 
F12 B1A F14 108.6(8) . . ? 
F11 B1A F14 105.1(8) . . ? 
O1S C1S C2S 121.4(6) . 2_554 ? 
O1S C1S C2S 121.4(6) . . ? 
C2S C1S C2S 117.3(13) 2_554 . ? 
C1S C2S H2S1 109.5 . . ? 
C1S C2S H2S2 109.5 . . ? 
H2S1 C2S H2S2 109.5 . . ? 
C1S C2S H2S3 109.5 . . ? 
H2S1 C2S H2S3 109.5 . . ? 
H2S2 C2S H2S3 109.5 . . ? 
N1 C15 N2 116.8(8) . 2_453 ? 
N1 C15 C14 123.2(8) . 2_453 ? 
N2 C15 C14 120.0(8) 2_453 2_453 ? 
 
_diffrn_measured_fraction_theta_max    0.992 
_diffrn_reflns_theta_full              24.71 
_diffrn_measured_fraction_theta_full   0.992 
_refine_diff_density_max    2.360 
_refine_diff_density_min   -2.870 
_refine_diff_density_rms    0.261


#===END

 
data_compound2a
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C33 H32 F6 N4 O13 Ru2 S2' 
_chemical_formula_weight          1072.89 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ru'  'Ru'  -1.2594   0.8363 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 '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            '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                    23.639(3) 
_cell_length_b                    12.3280(14) 
_cell_length_c                    17.635(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  127.424(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      4081.3(8) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(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           0.27 
_exptl_crystal_size_mid           0.22 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.746 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2144 
_exptl_absorpt_coefficient_mu     0.936 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.7861 
_exptl_absorpt_correction_T_max   0.8349 
_exptl_absorpt_process_details    SADABS 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(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   'Bruker SMART APEX'   
_diffrn_measurement_method        'omega scans'  
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             11615 
_diffrn_reflns_av_R_equivalents   0.0335 
_diffrn_reflns_av_sigmaI/netI     0.0411 
_diffrn_reflns_limit_h_min        -24 
_diffrn_reflns_limit_h_max        29 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          1.98 
_diffrn_reflns_theta_max          26.37 
_reflns_number_total              4149 
_reflns_number_gt                 3478 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker APEX'
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ORTEP'  
_computing_publication_material   'ciftab' 
 
_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)+(0.0751P)²+14.3348P] 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          4149 
_refine_ls_number_parameters      268 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0603 
_refine_ls_R_factor_gt            0.0498 
_refine_ls_wR_factor_ref          0.1290 
_refine_ls_wR_factor_gt           0.1230 
_refine_ls_goodness_of_fit_ref    1.046 
_refine_ls_restrained_S_all       1.046 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ru1 Ru 0.568871(17) 0.39741(3) 0.82037(2) 0.02045(13) Uani 1 1 d . . . 
S1A S 0.78076(7) 0.44866(11) 0.84788(9) 0.0370(3) Uani 1 1 d . . . 
N1 N 0.56369(18) 0.5468(3) 0.7491(3) 0.0233(8) Uani 1 1 d . . . 
O1 O 0.60259(18) 0.2677(3) 0.7085(2) 0.0336(8) Uani 1 1 d . . . 
O12 O 0.7829(2) 0.3969(3) 0.9225(3) 0.0507(10) Uani 1 1 d . . . 
O2 O 0.5574(2) 0.1839(3) 0.8903(3) 0.0396(8) Uani 1 1 d . . . 
N2 N 0.54221(18) 0.4950(3) 0.8962(2) 0.0231(7) Uani 1 1 d . . . 
O11 O 0.7102(2) 0.4842(3) 0.7699(3) 0.0451(9) Uani 1 1 d . . . 
C11 C 0.6177(2) 0.6171(4) 0.7973(3) 0.0287(10) Uani 1 1 d . . . 
H11 H 0.6512 0.6078 0.8645 0.034 Uiso 1 1 calc R . . 
C17 C 0.4189(3) 0.5849(4) 0.4580(3) 0.0322(10) Uani 1 1 d . . . 
H17 H 0.3857 0.5888 0.3904 0.039 Uiso 1 1 calc R . . 
C1 C 0.5906(2) 0.3184(4) 0.7513(3) 0.0261(9) Uani 1 1 d . . . 
C18 C 0.5881(2) 0.5039(4) 0.9918(3) 0.0274(9) Uani 1 1 d . . . 
O13 O 0.8205(3) 0.4003(4) 0.8220(4) 0.0673(14) Uani 1 1 d . . . 
C2 C 0.5633(2) 0.2664(4) 0.8664(3) 0.0263(9) Uani 1 1 d . . . 
C15 C 0.5151(2) 0.5634(4) 0.6528(3) 0.0229(9) Uani 1 1 d . . . 
C12 C 0.6285(3) 0.7025(4) 0.7562(4) 0.0344(11) Uani 1 1 d . . . 
H12 H 0.6675 0.7506 0.7949 0.041 Uiso 1 1 calc R . . 
C13 C 0.5828(3) 0.7168(4) 0.6605(4) 0.0324(10) Uani 1 1 d . . . 
H13 H 0.5904 0.7729 0.6306 0.039 Uiso 1 1 calc R . . 
C19 C 0.6498(2) 0.4270(4) 1.0476(3) 0.0299(10) Uani 1 1 d . . . 
H19A H 0.6325 0.3525 1.0239 0.036 Uiso 1 1 calc R . . 
H19B H 0.6688 0.4292 1.1154 0.036 Uiso 1 1 calc R . . 
C16 C 0.4733(3) 0.6575(4) 0.5066(3) 0.0317(10) Uani 1 1 d . . . 
H16 H 0.4771 0.7145 0.4736 0.038 Uiso 1 1 calc R . . 
C14 C 0.5240(2) 0.6471(4) 0.6061(3) 0.0286(10) Uani 1 1 d . . . 
F12 F 0.7976(2) 0.6295(3) 0.9383(3) 0.0667(10) Uani 1 1 d . . . 
F11 F 0.8263(3) 0.6397(4) 0.8462(4) 0.108(2) Uani 1 1 d . . . 
F13 F 0.8949(2) 0.5563(5) 0.9790(4) 0.1069(18) Uani 1 1 d . . . 
C1A C 0.8273(4) 0.5767(6) 0.9059(5) 0.0620(18) Uani 1 1 d . . . 
O3 O 0.68101(16) 0.4432(3) 0.9413(2) 0.0332(7) Uani 1 1 d . . . 
C20 C 0.7111(3) 0.4520(5) 1.0417(4) 0.0368(12) Uani 1 1 d . . . 
C22 C 0.7702(3) 0.3733(5) 1.1000(4) 0.0412(12) Uani 1 1 d . . . 
H22A H 0.7520 0.2993 1.0789 0.062 Uiso 1 1 calc R . . 
H22B H 0.7904 0.3813 1.1674 0.062 Uiso 1 1 calc R . . 
H22C H 0.8072 0.3872 1.0922 0.062 Uiso 1 1 calc R . . 
C21 C 0.7403(3) 0.5694(5) 1.0765(4) 0.0453(13) Uani 1 1 d . . . 
H21A H 0.7780 0.5833 1.0700 0.068 Uiso 1 1 calc R . . 
H21B H 0.7597 0.5770 1.1436 0.068 Uiso 1 1 calc R . . 
H21C H 0.7016 0.6217 1.0376 0.068 Uiso 1 1 calc R . . 
C1S C 0.5000 -0.0964(10) 0.7500 0.085(4) Uiso 1 2 d SD . . 
O1S O 0.5000 -0.2025(10) 0.7500 0.078(4) Uiso 0.50 2 d SPD A 1 
C2S C 0.5513(6) -0.0336(8) 0.7447(7) 0.102(3) Uiso 1 1 d . A . 
H2S1 H 0.5921 -0.0797 0.7651 0.153 Uiso 1 1 calc R . . 
H2S2 H 0.5678 0.0297 0.7868 0.153 Uiso 1 1 calc R . . 
H2S3 H 0.5277 -0.0096 0.6789 0.153 Uiso 1 1 calc R . . 
O1S' O 0.4715(10) -0.1842(13) 0.6947(13) 0.062(5) Uiso 0.25 1 d PD . 2 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ru1 C2 1.848(5) . ? 
Ru1 C1 1.859(4) . ? 
Ru1 N2 2.159(3) . ? 
Ru1 N1 2.190(4) . ? 
Ru1 O3 2.241(3) . ? 
Ru1 Ru1 2.6343(7) 2_656 ? 
S1A O13 1.402(4) . ? 
S1A O12 1.436(4) . ? 
S1A O11 1.441(4) . ? 
S1A C1A 1.839(7) . ? 
N1 C11 1.336(6) . ? 
N1 C15 1.369(5) . ? 
O1 C1 1.141(5) . ? 
O2 C2 1.140(6) . ? 
N2 C18 1.344(6) . ? 
N2 C15 1.367(6) 2_656 ? 
C11 C12 1.388(7) . ? 
C17 C16 1.359(7) . ? 
C17 C18 1.410(6) 2_656 ? 
C18 C17 1.410(6) 2_656 ? 
C18 C19 1.501(6) . ? 
C15 N2 1.367(6) 2_656 ? 
C15 C14 1.413(6) . ? 
C12 C13 1.354(7) . ? 
C13 C14 1.404(7) . ? 
C19 C20 1.545(7) . ? 
C16 C14 1.406(6) . ? 
F12 C1A 1.314(8) . ? 
F11 C1A 1.297(8) . ? 
F13 C1A 1.333(8) . ? 
O3 C20 1.456(6) . ? 
C20 C22 1.485(7) . ? 
C20 C21 1.560(8) . ? 
C1S O1S 1.309(16) . ? 
C1S O1S' 1.334(16) . ? 
C1S O1S' 1.334(16) 2_656 ? 
C1S C2S 1.488(11) . ? 
C1S C2S 1.488(11) 2_656 ? 
O1S' O1S' 1.56(4) 2_656 ? 
 
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 C1 87.25(18) . . ? 
C2 Ru1 N2 95.11(16) . . ? 
C1 Ru1 N2 177.47(16) . . ? 
C2 Ru1 N1 173.09(16) . . ? 
C1 Ru1 N1 90.35(16) . . ? 
N2 Ru1 N1 87.20(13) . . ? 
C2 Ru1 O3 99.26(16) . . ? 
C1 Ru1 O3 96.76(16) . . ? 
N2 Ru1 O3 83.77(13) . . ? 
N1 Ru1 O3 87.46(13) . . ? 
C2 Ru1 Ru1 92.10(14) . 2_656 ? 
C1 Ru1 Ru1 93.33(14) . 2_656 ? 
N2 Ru1 Ru1 85.68(9) . 2_656 ? 
N1 Ru1 Ru1 81.56(9) . 2_656 ? 
O3 Ru1 Ru1 165.12(9) . 2_656 ? 
O13 S1A O12 116.9(3) . . ? 
O13 S1A O11 115.7(3) . . ? 
O12 S1A O11 112.6(2) . . ? 
O13 S1A C1A 104.7(3) . . ? 
O12 S1A C1A 101.3(3) . . ? 
O11 S1A C1A 102.9(3) . . ? 
C11 N1 C15 116.7(4) . . ? 
C11 N1 Ru1 118.8(3) . . ? 
C15 N1 Ru1 123.3(3) . . ? 
C18 N2 C15 118.5(4) . 2_656 ? 
C18 N2 Ru1 120.4(3) . . ? 
C15 N2 Ru1 120.1(3) 2_656 . ? 
N1 C11 C12 124.6(4) . . ? 
C16 C17 C18 119.8(4) . 2_656 ? 
O1 C1 Ru1 178.1(4) . . ? 
N2 C18 C17 122.2(4) . 2_656 ? 
N2 C18 C19 119.5(4) . . ? 
C17 C18 C19 118.3(4) 2_656 . ? 
O2 C2 Ru1 176.6(4) . . ? 
N1 C15 N2 117.0(4) . 2_656 ? 
N1 C15 C14 121.5(4) . . ? 
N2 C15 C14 121.5(4) 2_656 . ? 
C13 C12 C11 119.3(4) . . ? 
C12 C13 C14 118.7(4) . . ? 
C18 C19 C20 114.1(4) . . ? 
C17 C16 C14 119.2(4) . . ? 
C13 C14 C16 122.3(4) . . ? 
C13 C14 C15 119.0(4) . . ? 
C16 C14 C15 118.6(4) . . ? 
F11 C1A F12 107.8(7) . . ? 
F11 C1A F13 108.4(6) . . ? 
F12 C1A F13 108.5(6) . . ? 
F11 C1A S1A 110.6(5) . . ? 
F12 C1A S1A 111.8(4) . . ? 
F13 C1A S1A 109.6(6) . . ? 
C20 O3 Ru1 126.7(3) . . ? 
O3 C20 C22 110.6(4) . . ? 
O3 C20 C19 106.4(4) . . ? 
C22 C20 C19 110.4(4) . . ? 
O3 C20 C21 108.6(4) . . ? 
C22 C20 C21 109.2(5) . . ? 
C19 C20 C21 111.6(4) . . ? 
O1S C1S O1S' 35.7(9) . . ? 
O1S C1S O1S' 35.7(9) . 2_656 ? 
O1S' C1S O1S' 71.5(18) . 2_656 ? 
O1S C1S C2S 121.3(6) . . ? 
O1S' C1S C2S 116.5(9) . . ? 
O1S' C1S C2S 113.5(10) 2_656 . ? 
O1S C1S C2S 121.3(6) . 2_656 ? 
O1S' C1S C2S 113.5(10) . 2_656 ? 
O1S' C1S C2S 116.5(9) 2_656 2_656 ? 
C2S C1S C2S 117.4(12) . 2_656 ? 
C1S O1S' O1S' 54.3(9) . 2_656 ? 
 
_diffrn_measured_fraction_theta_max    0.993 
_diffrn_reflns_theta_full              26.37 
_diffrn_measured_fraction_theta_full   0.993 
_refine_diff_density_max    2.551 
_refine_diff_density_min   -0.682 
_refine_diff_density_rms    0.150 

 
#===END


 data_compound3 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C30 H30 B2 F8 N4 O6 Ru2' 
_chemical_formula_weight          918.34 
 
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' 
 'B'  'B'   0.0013   0.0007 
 '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' 
 'Ru'  'Ru'  -1.2594   0.8363 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'Monoclinic' 
 
_symmetry_space_group_name_H-M    'P21' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
 
_cell_length_a                    9.4518(10) 
_cell_length_b                    15.8721(17) 
_cell_length_c                    11.5989(12) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  94.025(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      1735.8(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     100(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           0.25 
_exptl_crystal_size_mid           0.22 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.757 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              912 
_exptl_absorpt_coefficient_mu     0.961 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.7951 
_exptl_absorpt_correction_T_max   0.8310 
_exptl_absorpt_process_details    SADABS 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(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   'Bruker SMART APEX'   
_diffrn_measurement_method        'omega scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             10276 
_diffrn_reflns_av_R_equivalents   0.0660 
_diffrn_reflns_av_sigmaI/netI     0.1152 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          2.18 
_diffrn_reflns_theta_max          26.37 
_reflns_number_total              5591 
_reflns_number_gt                 4618 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker APEX' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ORTEP'
_computing_publication_material   'ciftab'
 
_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)+(0.0351P)²+0.0000P] 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_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.07(4) 
_refine_ls_number_reflns          5591 
_refine_ls_number_parameters      475 
_refine_ls_number_restraints      13 
_refine_ls_R_factor_all           0.0732 
_refine_ls_R_factor_gt            0.0570 
_refine_ls_wR_factor_ref          0.1053 
_refine_ls_wR_factor_gt           0.0987 
_refine_ls_goodness_of_fit_ref    0.990 
_refine_ls_restrained_S_all       0.990 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ru1 Ru -0.74025(7) 0.19981(4) -1.17748(6) 0.01138(16) Uani 1 1 d . . . 
Ru2 Ru -0.90660(7) 0.31650(4) -1.26967(6) 0.01163(17) Uani 1 1 d . . . 
O3 O -0.7308(8) 0.4484(4) -1.1439(6) 0.0297(18) Uani 1 1 d . . . 
O1 O -0.4822(6) 0.3061(5) -1.2023(5) 0.0267(16) Uani 1 1 d . . . 
O6 O -1.0914(6) 0.3955(4) -1.3335(5) 0.0144(14) Uani 1 1 d . . . 
O4 O -0.7224(7) 0.3419(4) -1.4672(5) 0.0273(17) Uani 1 1 d . . . 
O2 O -0.6830(7) 0.1293(4) -1.4093(5) 0.0245(16) Uani 1 1 d . . . 
O5 O -0.6493(6) 0.0976(4) -1.0631(5) 0.0147(14) Uani 1 1 d . . . 
N3 N -0.8012(7) 0.2470(4) -1.0120(6) 0.0105(15) Uani 1 1 d . . . 
N1 N -0.9406(7) 0.1300(4) -1.1805(6) 0.0130(16) Uani 1 1 d . . . 
N4 N -1.0089(8) 0.3012(4) -1.1090(6) 0.0135(17) Uani 1 1 d . . . 
N2 N -1.0423(7) 0.2132(5) -1.3310(6) 0.0108(17) Uani 1 1 d . . . 
C37 C -0.7787(9) 0.2375(6) -0.8033(8) 0.016(2) Uani 1 1 d . . . 
C34 C -0.9985(9) 0.2837(5) -0.8996(7) 0.015(2) Uani 1 1 d . . . 
C31 C -1.1455(8) 0.3260(6) -1.1044(7) 0.0147(18) Uani 1 1 d . . . 
H31 H -1.1975 0.3417 -1.1742 0.018 Uiso 1 1 calc R . . 
C23 C -1.1087(11) 0.4539(6) -1.5263(8) 0.025(2) Uani 1 1 d . . . 
H23A H -1.1319 0.5100 -1.4978 0.038 Uiso 1 1 calc R . . 
H23B H -1.1528 0.4463 -1.6046 0.038 Uiso 1 1 calc R . . 
H23C H -1.0056 0.4483 -1.5276 0.038 Uiso 1 1 calc R . . 
C33 C -1.1386(9) 0.3104(7) -0.8995(7) 0.023(2) Uani 1 1 d . . . 
H33 H -1.1821 0.3153 -0.8285 0.028 Uiso 1 1 calc R . . 
C32 C -1.2136(9) 0.3295(6) -1.0002(7) 0.018(2) Uani 1 1 d . . . 
H32 H -1.3107 0.3449 -1.0004 0.022 Uiso 1 1 calc R . . 
C1 C -0.5800(10) 0.2656(6) -1.1902(8) 0.019(2) Uani 1 1 d . . . 
C2 C -0.7048(9) 0.1555(6) -1.3208(8) 0.014(2) Uani 1 1 d . . . 
C36 C -0.9131(10) 0.2624(5) -0.8000(7) 0.016(2) Uani 1 1 d . . . 
H36 H -0.9527 0.2659 -0.7271 0.019 Uiso 1 1 calc R . . 
C3 C -0.7980(10) 0.3998(6) -1.1970(8) 0.017(2) Uani 1 1 d . . . 
C21 C -1.1637(10) 0.3880(6) -1.4477(8) 0.021(2) Uani 1 1 d . . . 
C39 C -0.6886(10) 0.2167(6) -0.6962(7) 0.022(2) Uani 1 1 d . . . 
H39A H -0.7470 0.2174 -0.6297 0.034 Uiso 1 1 calc R . . 
H39B H -0.6127 0.2586 -0.6847 0.034 Uiso 1 1 calc R . . 
H39C H -0.6470 0.1607 -0.7040 0.034 Uiso 1 1 calc R . . 
C22 C -1.3235(11) 0.3991(7) -1.4342(9) 0.035(3) Uani 1 1 d . . . 
H22A H -1.3552 0.3568 -1.3801 0.052 Uiso 1 1 calc R . . 
H22B H -1.3759 0.3919 -1.5095 0.052 Uiso 1 1 calc R . . 
H22C H -1.3411 0.4556 -1.4043 0.052 Uiso 1 1 calc R . . 
C18 C -1.1434(10) 0.2256(5) -1.4160(8) 0.019(2) Uani 1 1 d . . . 
C4 C -0.7983(10) 0.3300(6) -1.3955(7) 0.020(2) Uani 1 1 d . . . 
C17 C -1.2615(9) 0.1685(5) -1.4390(7) 0.016(2) Uani 1 1 d . . . 
C40 C -0.5715(8) 0.2035(6) -0.9268(7) 0.0162(18) Uani 1 1 d . . . 
H40A H -0.5177 0.2125 -0.8515 0.019 Uiso 1 1 calc R . . 
H40B H -0.5308 0.2416 -0.9834 0.019 Uiso 1 1 calc R . . 
C42 C -0.5777(10) 0.0480(6) -0.8731(8) 0.023(2) Uani 1 1 d . . . 
H42A H -0.6729 0.0578 -0.8473 0.034 Uiso 1 1 calc R . . 
H42B H -0.5075 0.0538 -0.8073 0.034 Uiso 1 1 calc R . . 
H42C H -0.5725 -0.0089 -0.9053 0.034 Uiso 1 1 calc R . . 
C13 C -1.1697(9) 0.0180(5) -1.1999(7) 0.016(2) Uani 1 1 d . . . 
H13 H -1.2453 -0.0214 -1.2088 0.019 Uiso 1 1 calc R . . 
C41 C -0.5472(9) 0.1121(5) -0.9651(7) 0.0124(19) Uani 1 1 d . . . 
C11 C -0.9519(9) 0.0668(5) -1.1072(7) 0.016(2) Uani 1 1 d . . . 
H11 H -0.8789 0.0596 -1.0474 0.019 Uiso 1 1 calc R . . 
C19 C -1.3706(9) 0.1834(6) -1.5373(8) 0.025(2) Uani 1 1 d . . . 
H19A H -1.4373 0.1360 -1.5428 0.038 Uiso 1 1 calc R . . 
H19B H -1.3235 0.1882 -1.6097 0.038 Uiso 1 1 calc R . . 
H19C H -1.4223 0.2355 -1.5237 0.038 Uiso 1 1 calc R . . 
C43 C -0.3981(9) 0.1033(6) -1.0052(8) 0.022(2) Uani 1 1 d . . . 
H43A H -0.3882 0.0482 -1.0418 0.033 Uiso 1 1 calc R . . 
H43B H -0.3288 0.1081 -0.9385 0.033 Uiso 1 1 calc R . . 
H43C H -0.3811 0.1479 -1.0609 0.033 Uiso 1 1 calc R . . 
C12 C -1.0664(10) 0.0096(6) -1.1128(8) 0.022(2) Uani 1 1 d . . . 
H12 H -1.0713 -0.0340 -1.0571 0.026 Uiso 1 1 calc R . . 
C20 C -1.1267(9) 0.3007(5) -1.4947(7) 0.016(2) Uani 1 1 d . . . 
H20A H -1.1868 0.2910 -1.5668 0.019 Uiso 1 1 calc R . . 
H20B H -1.0270 0.3023 -1.5156 0.019 Uiso 1 1 calc R . . 
C35 C -0.9360(9) 0.2780(5) -1.0074(8) 0.0133(19) Uani 1 1 d . . . 
C15 C -1.0490(9) 0.1435(5) -1.2646(7) 0.0119(18) Uani 1 1 d . . . 
C38 C -0.7235(10) 0.2294(5) -0.9147(8) 0.017(2) Uani 1 1 d . . . 
C14 C -1.1624(9) 0.0859(5) -1.2760(8) 0.0149(19) Uani 1 1 d . . . 
C16 C -1.2665(10) 0.1026(6) -1.3668(7) 0.018(2) Uani 1 1 d . . . 
H16 H -1.3446 0.0650 -1.3772 0.022 Uiso 1 1 calc R . . 
F11 F -1.1583(6) 0.0344(3) -0.6323(5) 0.0339(15) Uani 1 1 d D . . 
F14 F -1.0048(6) 0.1437(3) -0.6022(5) 0.0307(14) Uani 1 1 d D . . 
F12 F -1.1579(6) 0.1414(3) -0.7636(5) 0.0347(15) Uani 1 1 d D . . 
F13 F -0.9728(6) 0.0479(3) -0.7443(5) 0.0320(15) Uani 1 1 d D . . 
B1A B -1.0756(10) 0.0927(6) -0.6853(8) 0.029(3) Uani 1 1 d D . . 
F24 F -1.3887(5) 0.3366(3) -0.7341(4) 0.0222(13) Uani 1 1 d D . . 
F23 F -1.3440(7) 0.4662(4) -0.8006(6) 0.0488(19) Uani 1 1 d D . . 
F22 F -1.5340(7) 0.3944(4) -0.8756(5) 0.0392(16) Uani 1 1 d D . . 
F21 F -1.5319(7) 0.4440(4) -0.6940(5) 0.053(2) Uani 1 1 d D . . 
B2A B -1.4506(10) 0.4103(6) -0.7755(8) 0.024(3) Uani 1 1 d 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 C1 1.854(10) . ? 
Ru1 C2 1.857(9) . ? 
Ru1 N3 2.175(7) . ? 
Ru1 N1 2.193(7) . ? 
Ru1 O5 2.230(6) . ? 
Ru1 Ru2 2.6096(10) . ? 
Ru2 C3 1.841(9) . ? 
Ru2 C4 1.853(9) . ? 
Ru2 N2 2.171(7) . ? 
Ru2 N4 2.172(6) . ? 
Ru2 O6 2.233(6) . ? 
O3 C3 1.150(10) . ? 
O1 C1 1.142(10) . ? 
O6 C21 1.453(11) . ? 
O4 C4 1.151(9) . ? 
O2 C2 1.139(9) . ? 
O5 C41 1.457(10) . ? 
N3 C38 1.332(11) . ? 
N3 C35 1.371(10) . ? 
N1 C11 1.324(10) . ? 
N1 C15 1.381(11) . ? 
N4 C31 1.354(10) . ? 
N4 C35 1.373(11) . ? 
N2 C18 1.338(11) . ? 
N2 C15 1.352(11) . ? 
C37 C36 1.333(12) . ? 
C37 C38 1.434(11) . ? 
C37 C39 1.492(12) . ? 
C34 C33 1.391(12) . ? 
C34 C36 1.403(12) . ? 
C34 C35 1.423(11) . ? 
C31 C32 1.411(10) . ? 
C31 H31 0.9500 . ? 
C23 C21 1.503(12) . ? 
C23 H23A 0.9800 . ? 
C23 H23B 0.9800 . ? 
C23 H23C 0.9800 . ? 
C33 C32 1.357(12) . ? 
C33 H33 0.9500 . ? 
C32 H32 0.9500 . ? 
C36 H36 0.9500 . ? 
C21 C20 1.538(13) . ? 
C21 C22 1.539(13) . ? 
C39 H39A 0.9800 . ? 
C39 H39B 0.9800 . ? 
C39 H39C 0.9800 . ? 
C22 H22A 0.9800 . ? 
C22 H22B 0.9800 . ? 
C22 H22C 0.9800 . ? 
C18 C17 1.448(12) . ? 
C18 C20 1.517(11) . ? 
C17 C16 1.344(12) . ? 
C17 C19 1.501(12) . ? 
C40 C38 1.510(12) . ? 
C40 C41 1.538(12) . ? 
C40 H40A 0.9900 . ? 
C40 H40B 0.9900 . ? 
C42 C41 1.516(11) . ? 
C42 H42A 0.9800 . ? 
C42 H42B 0.9800 . ? 
C42 H42C 0.9800 . ? 
C13 C12 1.362(13) . ? 
C13 C14 1.397(12) . ? 
C13 H13 0.9500 . ? 
C41 C43 1.522(11) . ? 
C11 C12 1.411(12) . ? 
C11 H11 0.9500 . ? 
C19 H19A 0.9800 . ? 
C19 H19B 0.9800 . ? 
C19 H19C 0.9800 . ? 
C43 H43A 0.9800 . ? 
C43 H43B 0.9800 . ? 
C43 H43C 0.9800 . ? 
C12 H12 0.9500 . ? 
C20 H20A 0.9900 . ? 
C20 H20B 0.9900 . ? 
C15 C14 1.408(12) . ? 
C14 C16 1.415(12) . ? 
C16 H16 0.9500 . ? 
F11 B1A 1.384(9) . ? 
F14 B1A 1.393(10) . ? 
F12 B1A 1.388(9) . ? 
F13 B1A 1.419(9) . ? 
F24 B2A 1.379(9) . ? 
F23 B2A 1.389(9) . ? 
F22 B2A 1.380(9) . ? 
F21 B2A 1.368(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 
C1 Ru1 C2 86.7(4) . . ? 
C1 Ru1 N3 98.3(3) . . ? 
C2 Ru1 N3 174.8(3) . . ? 
C1 Ru1 N1 173.2(3) . . ? 
C2 Ru1 N1 90.2(3) . . ? 
N3 Ru1 N1 84.6(2) . . ? 
C1 Ru1 O5 100.0(3) . . ? 
C2 Ru1 O5 99.8(3) . . ? 
N3 Ru1 O5 80.8(2) . . ? 
N1 Ru1 O5 86.5(2) . . ? 
C1 Ru1 Ru2 92.3(3) . . ? 
C2 Ru1 Ru2 92.5(3) . . ? 
N3 Ru1 Ru2 85.87(19) . . ? 
N1 Ru1 Ru2 81.81(18) . . ? 
O5 Ru1 Ru2 163.01(15) . . ? 
C3 Ru2 C4 87.5(4) . . ? 
C3 Ru2 N2 171.9(3) . . ? 
C4 Ru2 N2 100.1(3) . . ? 
C3 Ru2 N4 87.4(3) . . ? 
C4 Ru2 N4 172.9(3) . . ? 
N2 Ru2 N4 84.7(3) . . ? 
C3 Ru2 O6 98.4(3) . . ? 
C4 Ru2 O6 97.8(3) . . ? 
N2 Ru2 O6 83.4(3) . . ? 
N4 Ru2 O6 87.8(2) . . ? 
C3 Ru2 Ru1 91.2(3) . . ? 
C4 Ru2 Ru1 93.1(3) . . ? 
N2 Ru2 Ru1 85.61(18) . . ? 
N4 Ru2 Ru1 82.00(19) . . ? 
O6 Ru2 Ru1 165.65(15) . . ? 
C21 O6 Ru2 124.3(5) . . ? 
C41 O5 Ru1 123.8(5) . . ? 
C38 N3 C35 120.1(7) . . ? 
C38 N3 Ru1 120.7(6) . . ? 
C35 N3 Ru1 117.6(6) . . ? 
C11 N1 C15 118.8(8) . . ? 
C11 N1 Ru1 118.8(6) . . ? 
C15 N1 Ru1 122.0(6) . . ? 
C31 N4 C35 117.8(7) . . ? 
C31 N4 Ru2 118.9(5) . . ? 
C35 N4 Ru2 122.7(6) . . ? 
C18 N2 C15 118.7(8) . . ? 
C18 N2 Ru2 120.4(6) . . ? 
C15 N2 Ru2 118.8(6) . . ? 
C36 C37 C38 117.4(8) . . ? 
C36 C37 C39 122.1(8) . . ? 
C38 C37 C39 120.5(8) . . ? 
C33 C34 C36 124.5(8) . . ? 
C33 C34 C35 118.3(8) . . ? 
C36 C34 C35 117.3(8) . . ? 
N4 C31 C32 122.6(8) . . ? 
N4 C31 H31 118.7 . . ? 
C32 C31 H31 118.7 . . ? 
C21 C23 H23A 109.5 . . ? 
C21 C23 H23B 109.5 . . ? 
H23A C23 H23B 109.5 . . ? 
C21 C23 H23C 109.5 . . ? 
H23A C23 H23C 109.5 . . ? 
H23B C23 H23C 109.5 . . ? 
C32 C33 C34 120.5(8) . . ? 
C32 C33 H33 119.7 . . ? 
C34 C33 H33 119.7 . . ? 
C33 C32 C31 119.1(8) . . ? 
C33 C32 H32 120.4 . . ? 
C31 C32 H32 120.4 . . ? 
O1 C1 Ru1 177.5(8) . . ? 
O2 C2 Ru1 179.1(8) . . ? 
C37 C36 C34 122.8(8) . . ? 
C37 C36 H36 118.6 . . ? 
C34 C36 H36 118.6 . . ? 
O3 C3 Ru2 174.8(8) . . ? 
O6 C21 C23 109.6(8) . . ? 
O6 C21 C20 107.0(7) . . ? 
C23 C21 C20 108.4(7) . . ? 
O6 C21 C22 107.4(8) . . ? 
C23 C21 C22 111.4(8) . . ? 
C20 C21 C22 112.9(8) . . ? 
C37 C39 H39A 109.5 . . ? 
C37 C39 H39B 109.5 . . ? 
H39A C39 H39B 109.5 . . ? 
C37 C39 H39C 109.5 . . ? 
H39A C39 H39C 109.5 . . ? 
H39B C39 H39C 109.5 . . ? 
C21 C22 H22A 109.5 . . ? 
C21 C22 H22B 109.5 . . ? 
H22A C22 H22B 109.5 . . ? 
C21 C22 H22C 109.5 . . ? 
H22A C22 H22C 109.5 . . ? 
H22B C22 H22C 109.5 . . ? 
N2 C18 C17 123.1(8) . . ? 
N2 C18 C20 117.4(8) . . ? 
C17 C18 C20 119.5(8) . . ? 
O4 C4 Ru2 174.0(8) . . ? 
C16 C17 C18 115.6(9) . . ? 
C16 C17 C19 122.9(8) . . ? 
C18 C17 C19 121.5(8) . . ? 
C38 C40 C41 116.4(8) . . ? 
C38 C40 H40A 108.2 . . ? 
C41 C40 H40A 108.2 . . ? 
C38 C40 H40B 108.2 . . ? 
C41 C40 H40B 108.2 . . ? 
H40A C40 H40B 107.3 . . ? 
C41 C42 H42A 109.5 . . ? 
C41 C42 H42B 109.5 . . ? 
H42A C42 H42B 109.5 . . ? 
C41 C42 H42C 109.5 . . ? 
H42A C42 H42C 109.5 . . ? 
H42B C42 H42C 109.5 . . ? 
C12 C13 C14 118.7(9) . . ? 
C12 C13 H13 120.7 . . ? 
C14 C13 H13 120.7 . . ? 
O5 C41 C42 107.1(7) . . ? 
O5 C41 C43 108.9(6) . . ? 
C42 C41 C43 112.3(7) . . ? 
O5 C41 C40 105.7(6) . . ? 
C42 C41 C40 113.0(7) . . ? 
C43 C41 C40 109.6(7) . . ? 
N1 C11 C12 123.6(9) . . ? 
N1 C11 H11 118.2 . . ? 
C12 C11 H11 118.2 . . ? 
C17 C19 H19A 109.5 . . ? 
C17 C19 H19B 109.5 . . ? 
H19A C19 H19B 109.5 . . ? 
C17 C19 H19C 109.5 . . ? 
H19A C19 H19C 109.5 . . ? 
H19B C19 H19C 109.5 . . ? 
C41 C43 H43A 109.5 . . ? 
C41 C43 H43B 109.5 . . ? 
H43A C43 H43B 109.5 . . ? 
C41 C43 H43C 109.5 . . ? 
H43A C43 H43C 109.5 . . ? 
H43B C43 H43C 109.5 . . ? 
C13 C12 C11 118.6(9) . . ? 
C13 C12 H12 120.7 . . ? 
C11 C12 H12 120.7 . . ? 
C18 C20 C21 117.3(7) . . ? 
C18 C20 H20A 108.0 . . ? 
C21 C20 H20A 108.0 . . ? 
C18 C20 H20B 108.0 . . ? 
C21 C20 H20B 108.0 . . ? 
H20A C20 H20B 107.2 . . ? 
N3 C35 N4 118.3(7) . . ? 
N3 C35 C34 120.1(8) . . ? 
N4 C35 C34 121.6(8) . . ? 
N2 C15 N1 117.9(8) . . ? 
N2 C15 C14 122.9(8) . . ? 
N1 C15 C14 119.2(8) . . ? 
N3 C38 C37 122.1(8) . . ? 
N3 C38 C40 116.7(7) . . ? 
C37 C38 C40 121.1(8) . . ? 
C13 C14 C15 120.8(9) . . ? 
C13 C14 C16 123.5(8) . . ? 
C15 C14 C16 115.7(8) . . ? 
C17 C16 C14 123.9(9) . . ? 
C17 C16 H16 118.1 . . ? 
C14 C16 H16 118.1 . . ? 
F11 B1A F12 110.8(7) . . ? 
F11 B1A F14 109.9(7) . . ? 
F12 B1A F14 110.5(7) . . ? 
F11 B1A F13 107.8(7) . . ? 
F12 B1A F13 109.6(7) . . ? 
F14 B1A F13 108.3(7) . . ? 
F21 B2A F24 109.6(7) . . ? 
F21 B2A F22 109.7(7) . . ? 
F24 B2A F22 110.0(7) . . ? 
F21 B2A F23 110.3(8) . . ? 
F24 B2A F23 108.6(7) . . ? 
F22 B2A F23 108.7(7) . . ? 
 
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              26.37 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    1.077 
_refine_diff_density_min   -0.660 
_refine_diff_density_rms    0.147 


#===END


 
data_compound4
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C30 H14 B2 F8 N4 O6 Ru2' 
_chemical_formula_weight          902.21 
 
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' 
 'B'  'B'   0.0013   0.0007 
 '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' 
 '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                    25.612(5) 
_cell_length_b                    8.737(5) 
_cell_length_c                    18.469(5) 
_cell_angle_alpha                 90.000(5) 
_cell_angle_beta                  121.375(5) 
_cell_angle_gamma                 90.000(5) 
_cell_volume                      3529(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(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           0.25 
_exptl_crystal_size_mid           0.22 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.698 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1760 
_exptl_absorpt_coefficient_mu     0.945 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.7981 
_exptl_absorpt_correction_T_max   0.8336 
_exptl_absorpt_process_details    SADABS  
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker SMART APEX' 
_diffrn_measurement_method        'omega scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             8764 
_diffrn_reflns_av_R_equivalents   0.0606 
_diffrn_reflns_av_sigmaI/netI     0.0730 
_diffrn_reflns_limit_h_min        -30 
_diffrn_reflns_limit_h_max        29 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          2.51 
_diffrn_reflns_theta_max          24.71 
_reflns_number_total              2996 
_reflns_number_gt                 2234 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker APEX' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ORTEP' 
_computing_publication_material   'ciftab' 
 
_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)+(0.0879P)²+9.9167P] 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          2996 
_refine_ls_number_parameters      227 
_refine_ls_number_restraints      21 
_refine_ls_R_factor_all           0.0815 
_refine_ls_R_factor_gt            0.0575 
_refine_ls_wR_factor_ref          0.1552 
_refine_ls_wR_factor_gt           0.1416 
_refine_ls_goodness_of_fit_ref    1.041 
_refine_ls_restrained_S_all       1.063 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ru1 Ru 0.95131(2) 0.11354(6) 0.17385(3) 0.0186(2) Uani 1 1 d . . . 
O3 O 0.8653(2) 0.0586(5) 0.0529(3) 0.0264(12) Uani 1 1 d . . . 
F13 F 0.2251(2) 0.3472(6) 0.6474(3) 0.0513(13) Uiso 1 1 d D A 1 
O1 O 1.0133(2) 0.2733(6) 0.0943(3) 0.0325(13) Uani 1 1 d . . . 
F14 F 0.1533(3) 0.5320(7) 0.5987(4) 0.043(2) Uiso 0.746(10) 1 d PD A 1 
N2 N 0.9895(2) -0.1039(6) 0.1637(3) 0.0182(12) Uani 1 1 d . . . 
N1 N 0.9139(2) -0.0097(6) 0.2379(4) 0.0187(13) Uani 1 1 d . . . 
C14 C 1.0794(3) -0.2358(8) 0.1821(4) 0.0226(16) Uani 1 1 d . . . 
F11 F 0.2014(4) 0.4730(10) 0.5274(6) 0.063(2) Uiso 0.746(10) 1 d PD A 1 
C19 C 0.8866(3) -0.2111(7) 0.0684(5) 0.0213(16) Uani 1 1 d . . . 
H19A H 0.8766 -0.2010 0.1132 0.026 Uiso 1 1 calc R . . 
H19B H 0.8698 -0.3102 0.0395 0.026 Uiso 1 1 calc R . . 
O2 O 0.9141(3) 0.4251(6) 0.2001(4) 0.0380(14) Uani 1 1 d . . . 
C20 C 0.8536(3) -0.0808(8) 0.0028(4) 0.0228(16) Uani 1 1 d . B . 
C2 C 0.9265(3) 0.3045(8) 0.1888(5) 0.0253(17) Uani 1 1 d . . . 
C16 C 1.0407(3) -0.3501(8) 0.1243(5) 0.0274(17) Uani 1 1 d . . . 
H16 H 1.0577 -0.4317 0.1091 0.033 Uiso 1 1 calc R . . 
C12 C 0.8237(3) -0.1160(9) 0.2277(5) 0.0273(17) Uani 1 1 d . . . 
H12 H 0.7810 -0.1075 0.2056 0.033 Uiso 1 1 calc R . . 
C13 C 1.1436(3) -0.2325(9) 0.2196(5) 0.0276(18) Uani 1 1 d . . . 
H13 H 1.1637 -0.3115 0.2080 0.033 Uiso 1 1 calc R . . 
C1 C 0.9892(3) 0.2124(8) 0.1243(5) 0.0240(16) Uani 1 1 d . . . 
C18 C 0.9537(3) -0.2165(8) 0.1093(4) 0.0218(16) Uani 1 1 d . . . 
C17 C 0.9797(3) -0.3426(8) 0.0909(5) 0.0270(17) Uani 1 1 d . . . 
H17 H 0.9541 -0.4222 0.0549 0.032 Uiso 1 1 calc R . . 
C15 C 1.0515(3) -0.1175(7) 0.2022(4) 0.0193(15) Uani 1 1 d . . . 
F12 F 0.1324(3) 0.3102(9) 0.5324(5) 0.055(2) Uiso 0.746(10) 1 d PD A 1 
C11 C 0.8541(3) -0.0085(9) 0.2064(5) 0.0266(17) Uani 1 1 d . . . 
H11 H 0.8305 0.0699 0.1672 0.032 Uiso 1 1 calc R . . 
B1 B 0.1798(4) 0.4139(8) 0.5743(5) 0.035(2) Uani 1 1 d D . . 
C21 C 0.7844(3) -0.1125(10) -0.0463(5) 0.036(2) Uani 1 1 d . . . 
C23 C 0.8794(4) -0.0619(10) -0.0553(5) 0.035(2) Uani 1 1 d . . . 
C22 C 0.7450(5) 0.0028(14) -0.1100(8) 0.037(3) Uiso 0.70 1 d P B 1 
C22A C 0.8635(11) -0.169(3) -0.1143(15) 0.026(5) Uiso 0.30 1 d P B 2 
F21 F 0.1878(13) 0.326(3) 0.5143(15) 0.087(10) Uiso 0.254(10) 1 d PD A 2 
F22 F 0.2106(7) 0.5358(17) 0.5617(11) 0.022(4) Uiso 0.254(10) 1 d PD A 2 
F23 F 0.1182(8) 0.408(4) 0.5376(18) 0.095(10) Uiso 0.254(10) 1 d PD A 2 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ru1 C2 1.856(7) . ? 
Ru1 C1 1.858(8) . ? 
Ru1 N1 2.157(6) . ? 
Ru1 N2 2.189(6) . ? 
Ru1 O3 2.224(5) . ? 
Ru1 Ru1 2.6128(12) 2_755 ? 
O3 C20 1.464(8) . ? 
F13 B1 1.370(8) . ? 
O1 C1 1.150(8) . ? 
F14 B1 1.429(9) . ? 
N2 C18 1.363(9) . ? 
N2 C15 1.365(8) . ? 
N1 C11 1.325(8) . ? 
N1 C15 1.370(9) 2_755 ? 
C14 C15 1.412(9) . ? 
C14 C13 1.413(10) . ? 
C14 C16 1.421(10) . ? 
F11 B1 1.350(9) . ? 
C19 C18 1.473(9) . ? 
C19 C20 1.553(9) . ? 
O2 C2 1.151(8) . ? 
C20 C23 1.533(10) . ? 
C20 C21 1.539(10) . ? 
C16 C17 1.350(10) . ? 
C12 C13 1.355(11) 2_755 ? 
C12 C11 1.401(10) . ? 
C13 C12 1.355(11) 2_755 ? 
C18 C17 1.418(10) . ? 
C15 N1 1.370(9) 2_755 ? 
F12 B1 1.383(9) . ? 
B1 F23 1.354(15) . ? 
B1 F22 1.415(12) . ? 
B1 F21 1.447(14) . ? 
C21 C22 1.477(14) . ? 
C23 C22A 1.33(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 
C2 Ru1 C1 87.8(3) . . ? 
C2 Ru1 N1 94.8(3) . . ? 
C1 Ru1 N1 175.6(3) . . ? 
C2 Ru1 N2 174.5(3) . . ? 
C1 Ru1 N2 89.4(2) . . ? 
N1 Ru1 N2 87.7(2) . . ? 
C2 Ru1 O3 96.1(3) . . ? 
C1 Ru1 O3 96.0(3) . . ? 
N1 Ru1 O3 87.3(2) . . ? 
N2 Ru1 O3 88.84(19) . . ? 
C2 Ru1 Ru1 92.8(2) . 2_755 ? 
C1 Ru1 Ru1 94.6(2) . 2_755 ? 
N1 Ru1 Ru1 81.81(15) . 2_755 ? 
N2 Ru1 Ru1 82.73(14) . 2_755 ? 
O3 Ru1 Ru1 166.43(13) . 2_755 ? 
C20 O3 Ru1 125.8(4) . . ? 
C18 N2 C15 118.4(6) . . ? 
C18 N2 Ru1 122.0(5) . . ? 
C15 N2 Ru1 118.8(4) . . ? 
C11 N1 C15 118.3(6) . 2_755 ? 
C11 N1 Ru1 119.8(5) . . ? 
C15 N1 Ru1 120.0(4) 2_755 . ? 
C15 C14 C13 118.4(7) . . ? 
C15 C14 C16 117.5(6) . . ? 
C13 C14 C16 124.1(7) . . ? 
C18 C19 C20 116.1(6) . . ? 
O3 C20 C23 109.4(6) . . ? 
O3 C20 C21 108.4(6) . . ? 
C23 C20 C21 113.0(6) . . ? 
O3 C20 C19 105.5(5) . . ? 
C23 C20 C19 111.5(6) . . ? 
C21 C20 C19 108.7(6) . . ? 
O2 C2 Ru1 176.7(6) . . ? 
C17 C16 C14 119.8(7) . . ? 
C13 C12 C11 118.6(7) 2_755 . ? 
C12 C13 C14 119.6(7) 2_755 . ? 
O1 C1 Ru1 179.3(7) . . ? 
N2 C18 C17 121.1(7) . . ? 
N2 C18 C19 120.9(6) . . ? 
C17 C18 C19 118.0(6) . . ? 
C16 C17 C18 120.4(7) . . ? 
N2 C15 N1 116.7(6) . 2_755 ? 
N2 C15 C14 122.5(6) . . ? 
N1 C15 C14 120.8(6) 2_755 . ? 
N1 C11 C12 123.8(7) . . ? 
F11 B1 F23 117.0(15) . . ? 
F11 B1 F13 111.9(7) . . ? 
F23 B1 F13 130.2(15) . . ? 
F11 B1 F12 115.1(8) . . ? 
F23 B1 F12 40.6(13) . . ? 
F13 B1 F12 108.6(6) . . ? 
F11 B1 F22 32.5(7) . . ? 
F23 B1 F22 123.5(16) . . ? 
F13 B1 F22 102.8(8) . . ? 
F12 B1 F22 143.4(10) . . ? 
F11 B1 F14 110.3(7) . . ? 
F23 B1 F14 64.4(15) . . ? 
F13 B1 F14 107.1(6) . . ? 
F12 B1 F14 103.2(7) . . ? 
F22 B1 F14 84.6(8) . . ? 
F11 B1 F21 56.0(12) . . ? 
F23 B1 F21 100.8(19) . . ? 
F13 B1 F21 98.3(13) . . ? 
F12 B1 F21 70.0(12) . . ? 
F22 B1 F21 87.6(14) . . ? 
F14 B1 F21 154.5(13) . . ? 
C22 C21 C20 116.5(8) . . ? 
C22A C23 C20 116.0(12) . . ? 
 
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              24.71 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    1.255 
_refine_diff_density_min   -0.972 
_refine_diff_density_rms    0.155 


#===END
