# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/2231

#Arene ruthenium complexes with pyridyloxazolines: synthesis and applications  
#as asymmetric catalysts for Diels-Alder reactions

#Adam J. Davenport, David L. Davies,* John Fawcett, Shaun A. Garratt and 
#David R. Russell, Department of Chemistry, University of Leicester LE1 7RH.


data_1
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
'(C19 H24 Cl N2 O Ru)(F6 Sb)'
_chemical_formula_sum 
 'C19 H24 Cl F6 N2 O Ru Sb' 
_chemical_formula_weight          668.67 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ru'  'Ru'  -1.2594   0.8363 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Sb'  'Sb'  -0.5866   1.5461 
 '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)/n
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    14.912(2) 
_cell_length_b                    14.169(4) 
_cell_length_c                    21.961(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  97.324(12) 
_cell_angle_gamma                 90.00 
_cell_volume                      4602.5(15) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     200(2) 
_cell_measurement_reflns_used     49
_cell_measurement_theta_min       5.33
_cell_measurement_theta_max       12.67
 
_exptl_crystal_description        block
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.38
_exptl_crystal_size_mid           0.37
_exptl_crystal_size_min           0.31
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.930 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2608 
_exptl_absorpt_coefficient_mu     2.008 
_exptl_absorpt_correction_type    'psi scan (XEMP; SHELXL-97)'
_exptl_absorpt_correction_T_min   0.626
_exptl_absorpt_correction_T_max   0.701
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       200(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   'Siemens P4 diffractometer'
_diffrn_measurement_method        'omega scan'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3
_diffrn_standards_interval_count  1000 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         <2
_diffrn_reflns_number             11201 
_diffrn_reflns_av_R_equivalents   0.0442 
_diffrn_reflns_av_sigmaI/netI     0.0499 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        19 
_diffrn_reflns_limit_k_min        -1 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -28 
_diffrn_reflns_limit_l_max        27 
_diffrn_reflns_theta_min          1.87 
_diffrn_reflns_theta_max          27.02 
_reflns_number_total              9987 
_reflns_number_gt                 7365 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'XSCANS (Fait, 1991)' 
_computing_cell_refinement        'XSCANS (Fait, 1991)' 
_computing_data_reduction         'XSCANS (Fait, 1991)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 
 
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+2.6796P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     'riding model' 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          9987 
_refine_ls_number_parameters      595 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0820 
_refine_ls_R_factor_gt            0.0553 
_refine_ls_wR_factor_ref          0.1446 
_refine_ls_wR_factor_gt           0.1294 
_refine_ls_goodness_of_fit_ref    1.026 
_refine_ls_restrained_S_all       1.026 
_refine_ls_shift/su_max           0.004 
_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 0.33833(3) 0.44695(3) 0.15014(2) 0.02423(12) Uani 1 1 d . . . 
Cl1 Cl 0.35181(12) 0.34045(12) 0.06699(7) 0.0392(4) Uani 1 1 d . . . 
O1 O 0.5922(3) 0.3306(3) 0.2085(2) 0.0418(11) Uani 1 1 d . . . 
N1 N 0.4429(3) 0.3648(3) 0.1987(2) 0.0264(10) Uani 1 1 d . . . 
N2 N 0.4584(4) 0.5048(4) 0.1230(2) 0.0299(11) Uani 1 1 d . . . 
C1 C 0.4054(5) 0.2808(5) 0.2936(3) 0.0472(18) Uani 1 1 d . . . 
H1A H 0.3411 0.2851 0.2826 0.071 Uiso 1 1 calc R . . 
H1B H 0.4267 0.3358 0.3165 0.071 Uiso 1 1 calc R . . 
H1C H 0.4194 0.2255 0.3182 0.071 Uiso 1 1 calc R . . 
C2 C 0.4138(6) 0.1929(5) 0.1942(4) 0.057(2) Uani 1 1 d . . . 
H2A H 0.3496 0.1998 0.1845 0.085 Uiso 1 1 calc R . . 
H2B H 0.4270 0.1341 0.2153 0.085 Uiso 1 1 calc R . . 
H2C H 0.4414 0.1934 0.1570 0.085 Uiso 1 1 calc R . . 
C3 C 0.4512(5) 0.2743(4) 0.2353(3) 0.0346(14) Uani 1 1 d . . . 
C4 C 0.5542(5) 0.2684(5) 0.2520(3) 0.0449(17) Uani 1 1 d . . . 
H4A H 0.5718 0.2895 0.2938 0.054 Uiso 1 1 calc R . . 
H4B H 0.5751 0.2042 0.2481 0.054 Uiso 1 1 calc R . . 
C5 C 0.5216(4) 0.3835(4) 0.1851(3) 0.0311(13) Uani 1 1 d . . . 
C6 C 0.5366(4) 0.4597(4) 0.1440(3) 0.0294(13) Uani 1 1 d . . . 
C7 C 0.6182(5) 0.4814(5) 0.1236(3) 0.0432(17) Uani 1 1 d . . . 
H7A H 0.6706 0.4484 0.1380 0.052 Uiso 1 1 calc R . . 
C8 C 0.6195(6) 0.5540(5) 0.0810(4) 0.0489(19) Uani 1 1 d . . . 
H8A H 0.6734 0.5716 0.0671 0.059 Uiso 1 1 calc R . . 
C9 C 0.5409(6) 0.5991(6) 0.0601(4) 0.053(2) Uani 1 1 d . . . 
H9A H 0.5410 0.6473 0.0314 0.064 Uiso 1 1 calc R . . 
C10 C 0.4609(5) 0.5737(5) 0.0813(4) 0.0442(17) Uani 1 1 d . . . 
H10A H 0.4078 0.6050 0.0664 0.053 Uiso 1 1 calc R . . 
C11 C 0.2358(5) 0.5560(5) 0.1166(3) 0.0415(16) Uani 1 1 d . . . 
C12 C 0.2866(4) 0.5854(4) 0.1722(3) 0.0354(15) Uani 1 1 d . . . 
H12A H 0.3261 0.6406 0.1717 0.042 Uiso 1 1 calc R . . 
C13 C 0.2922(5) 0.5292(4) 0.2260(3) 0.0348(14) Uani 1 1 d . . . 
C14 C 0.2475(4) 0.4405(4) 0.2207(3) 0.0333(14) Uani 1 1 d . . . 
H14A H 0.2625 0.3953 0.2542 0.040 Uiso 1 1 calc R . . 
C15 C 0.2000(4) 0.4062(4) 0.1662(3) 0.0348(14) Uani 1 1 d . . . 
C16 C 0.1961(5) 0.4655(6) 0.1138(3) 0.0448(17) Uani 1 1 d . . . 
H16A H 0.1743 0.4389 0.0735 0.054 Uiso 1 1 calc R . . 
C17 C 0.2263(7) 0.6193(7) 0.0602(4) 0.071(3) Uani 1 1 d . . . 
H17A H 0.1742 0.6591 0.0604 0.106 Uiso 1 1 calc R . . 
H17B H 0.2193 0.5811 0.0238 0.106 Uiso 1 1 calc R . . 
H17C H 0.2794 0.6578 0.0608 0.106 Uiso 1 1 calc R . . 
C18 C 0.3442(6) 0.5616(5) 0.2853(3) 0.0455(18) Uani 1 1 d . . . 
H18A H 0.3047 0.5960 0.3086 0.068 Uiso 1 1 calc R . . 
H18B H 0.3930 0.6017 0.2769 0.068 Uiso 1 1 calc R . . 
H18C H 0.3681 0.5078 0.3085 0.068 Uiso 1 1 calc R . . 
C19 C 0.1553(6) 0.3112(5) 0.1624(4) 0.060(2) Uani 1 1 d . . . 
H19A H 0.0947 0.3172 0.1724 0.091 Uiso 1 1 calc R . . 
H19B H 0.1888 0.2689 0.1909 0.091 Uiso 1 1 calc R . . 
H19C H 0.1536 0.2868 0.1215 0.091 Uiso 1 1 calc R . . 
Ru1A Ru 0.79624(3) 0.07308(3) 0.12405(2) 0.02635(13) Uani 1 1 d . . . 
Cl1A Cl 0.93143(12) -0.01491(13) 0.15571(8) 0.0428(4) Uani 1 1 d . . . 
O1A O 0.8298(3) -0.0702(3) -0.0372(2) 0.0408(11) Uani 1 1 d . . . 
N1A N 0.7775(4) -0.0257(3) 0.0503(2) 0.0294(11) Uani 1 1 d . . . 
N2A N 0.8731(4) 0.1317(3) 0.0581(2) 0.0284(11) Uani 1 1 d . . . 
C1A C 0.6305(5) -0.1113(6) 0.0288(4) 0.0510(19) Uani 1 1 d . . . 
H1AA H 0.6115 -0.0968 0.0679 0.077 Uiso 1 1 calc R . . 
H1AB H 0.6038 -0.1699 0.0139 0.077 Uiso 1 1 calc R . . 
H1AC H 0.6114 -0.0618 0.0002 0.077 Uiso 1 1 calc R . . 
C2A C 0.7689(6) -0.1905(5) 0.0840(4) 0.056(2) Uani 1 1 d . . . 
H2AA H 0.7482 -0.1745 0.1224 0.084 Uiso 1 1 calc R . . 
H2AB H 0.8337 -0.1896 0.0888 0.084 Uiso 1 1 calc R . . 
H2AC H 0.7477 -0.2524 0.0716 0.084 Uiso 1 1 calc R . . 
C3A C 0.7327(5) -0.1197(5) 0.0358(3) 0.0407(16) Uani 1 1 d . . . 
C4A C 0.7650(6) -0.1419(6) -0.0266(4) 0.055(2) Uani 1 1 d . . . 
H4AA H 0.7929 -0.2039 -0.0257 0.066 Uiso 1 1 calc R . . 
H4AB H 0.7144 -0.1411 -0.0591 0.066 Uiso 1 1 calc R . . 
C5A C 0.8263(4) -0.0080(4) 0.0076(3) 0.0311(13) Uani 1 1 d . . . 
C6A C 0.8806(4) 0.0770(4) 0.0086(3) 0.0295(13) Uani 1 1 d . . . 
C7A C 0.9320(4) 0.1012(5) -0.0370(3) 0.0355(15) Uani 1 1 d . . . 
H7AA H 0.9354 0.0618 -0.0704 0.043 Uiso 1 1 calc R . . 
C8A C 0.9783(5) 0.1856(5) -0.0315(3) 0.0425(16) Uani 1 1 d . . . 
H8AA H 1.0133 0.2043 -0.0615 0.051 Uiso 1 1 calc R . . 
C9A C 0.9724(5) 0.2418(5) 0.0188(3) 0.0422(16) Uani 1 1 d . . . 
H9AA H 1.0029 0.2991 0.0228 0.051 Uiso 1 1 calc R . . 
C10A C 0.9207(5) 0.2128(4) 0.0635(3) 0.0377(15) Uani 1 1 d . . . 
H10B H 0.9188 0.2503 0.0981 0.045 Uiso 1 1 calc R . . 
C11A C 0.6813(5) 0.1728(5) 0.1194(3) 0.0396(16) Uani 1 1 d . . . 
C12A C 0.6550(5) 0.0826(6) 0.1383(4) 0.0487(19) Uani 1 1 d . . . 
H12B H 0.6109 0.0475 0.1100 0.058 Uiso 1 1 calc R . . 
C13A C 0.7004(5) 0.0331(5) 0.1888(3) 0.0419(17) Uani 1 1 d . . . 
C14A C 0.7760(5) 0.0768(5) 0.2203(3) 0.0437(18) Uani 1 1 d . . . 
H14B H 0.8163 0.0382 0.2490 0.052 Uiso 1 1 calc R . . 
C15A C 0.8071(5) 0.1657(5) 0.2051(3) 0.0448(17) Uani 1 1 d . . . 
C16A C 0.7589(5) 0.2122(5) 0.1544(3) 0.0420(17) Uani 1 1 d . . . 
H16B H 0.7870 0.2673 0.1377 0.050 Uiso 1 1 calc R . . 
C17A C 0.6301(7) 0.2233(7) 0.0658(4) 0.070(3) Uani 1 1 d . . . 
H17D H 0.5836 0.2615 0.0799 0.105 Uiso 1 1 calc R . . 
H17E H 0.6030 0.1780 0.0366 0.105 Uiso 1 1 calc R . . 
H17F H 0.6707 0.2628 0.0468 0.105 Uiso 1 1 calc R . . 
C18A C 0.6690(7) -0.0626(6) 0.2085(4) 0.072(3) Uani 1 1 d . . . 
H18D H 0.6277 -0.0544 0.2382 0.107 Uiso 1 1 calc R . . 
H18E H 0.7202 -0.0987 0.2263 0.107 Uiso 1 1 calc R . . 
H18F H 0.6391 -0.0955 0.1734 0.107 Uiso 1 1 calc R . . 
C19A C 0.8921(6) 0.2065(8) 0.2391(4) 0.074(3) Uani 1 1 d . . . 
H19D H 0.8771 0.2451 0.2723 0.111 Uiso 1 1 calc R . . 
H19E H 0.9221 0.2443 0.2115 0.111 Uiso 1 1 calc R . . 
H19F H 0.9314 0.1563 0.2551 0.111 Uiso 1 1 calc R . . 
Sb1 Sb 0.11726(4) 0.38566(4) 0.36930(2) 0.04317(14) Uani 1 1 d . . . 
F1 F 0.1981(6) 0.3079(4) 0.3369(4) 0.134(4) Uani 1 1 d . . . 
F2 F 0.1840(5) 0.4906(4) 0.3502(3) 0.099(2) Uani 1 1 d . . . 
F3 F 0.0545(7) 0.2841(5) 0.3908(5) 0.158(4) Uani 1 1 d . . . 
F4 F 0.1841(6) 0.3841(7) 0.4460(3) 0.133(3) Uani 1 1 d . . . 
F5 F 0.0559(7) 0.3941(10) 0.2919(4) 0.191(5) Uani 1 1 d . . . 
F6 F 0.0374(5) 0.4669(5) 0.4015(4) 0.110(3) Uani 1 1 d . . . 
Sb1A Sb 0.91263(3) 0.52475(3) 0.11309(2) 0.04187(14) Uani 1 1 d . . . 
F1A F 0.9844(4) 0.4583(4) 0.0633(3) 0.091(2) Uani 1 1 d . A . 
F2A F 0.8378(5) 0.5882(5) 0.1618(3) 0.092(2) Uani 1 1 d . A . 
F3A F 1.0044(17) 0.6092(15) 0.1177(14) 0.156(13) Uani 0.50 1 d P A 1 
F4A F 0.852(2) 0.5877(16) 0.0457(11) 0.115(10) Uani 0.50 1 d P A 1 
F5A F 0.9874(15) 0.5196(17) 0.1893(9) 0.122(8) Uani 0.50 1 d P A 1 
F6A F 0.8604(19) 0.4182(15) 0.1383(9) 0.129(11) Uani 0.50 1 d P A 1 
F3A F 0.9644(18) 0.6433(12) 0.1017(10) 0.120(10) Uani 0.50 1 d P A 2 
F4A F 0.8338(16) 0.544(2) 0.0454(10) 0.148(14) Uani 0.50 1 d P A 2 
F5A F 0.9714(17) 0.447(2) 0.1727(8) 0.159(13) Uani 0.50 1 d P A 2 
F6A F 0.8242(10) 0.4290(11) 0.1005(10) 0.094(6) Uani 0.50 1 d P A 2 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Ru1 0.0291(3) 0.0195(2) 0.0249(2) 0.00085(17) 0.00656(18) -0.00237(18) 
Cl1 0.0545(10) 0.0359(8) 0.0287(7) -0.0092(6) 0.0109(7) -0.0084(7) 
O1 0.036(3) 0.045(3) 0.045(3) 0.006(2) 0.011(2) 0.009(2) 
N1 0.036(3) 0.018(2) 0.026(2) -0.0009(19) 0.008(2) 0.001(2) 
N2 0.032(3) 0.025(2) 0.036(3) -0.001(2) 0.013(2) -0.002(2) 
C1 0.062(5) 0.040(4) 0.043(4) 0.016(3) 0.018(4) 0.010(4) 
C2 0.090(7) 0.026(3) 0.051(4) -0.002(3) -0.002(4) -0.006(4) 
C3 0.048(4) 0.026(3) 0.030(3) 0.005(2) 0.005(3) 0.008(3) 
C4 0.053(5) 0.042(4) 0.039(4) 0.005(3) 0.004(3) 0.016(3) 
C5 0.033(3) 0.027(3) 0.033(3) -0.006(2) 0.006(3) 0.003(3) 
C6 0.026(3) 0.028(3) 0.035(3) -0.008(2) 0.008(2) -0.006(2) 
C7 0.029(4) 0.049(4) 0.054(4) -0.011(3) 0.015(3) -0.001(3) 
C8 0.051(5) 0.052(4) 0.050(4) -0.007(4) 0.028(4) -0.019(4) 
C9 0.058(5) 0.044(4) 0.061(5) 0.012(4) 0.022(4) -0.014(4) 
C10 0.042(4) 0.033(3) 0.061(5) 0.015(3) 0.017(3) 0.001(3) 
C11 0.038(4) 0.042(4) 0.046(4) 0.012(3) 0.010(3) 0.008(3) 
C12 0.032(3) 0.023(3) 0.053(4) 0.000(3) 0.011(3) 0.004(3) 
C13 0.043(4) 0.028(3) 0.036(3) -0.008(3) 0.014(3) 0.006(3) 
C14 0.039(4) 0.029(3) 0.035(3) 0.003(3) 0.018(3) 0.009(3) 
C15 0.030(3) 0.027(3) 0.048(4) 0.003(3) 0.008(3) -0.002(3) 
C16 0.032(4) 0.062(5) 0.041(4) -0.011(3) 0.003(3) 0.002(3) 
C17 0.067(6) 0.077(6) 0.068(6) 0.035(5) 0.004(5) 0.014(5) 
C18 0.060(5) 0.035(4) 0.042(4) -0.012(3) 0.010(3) 0.007(3) 
C19 0.061(5) 0.040(4) 0.086(6) -0.014(4) 0.031(5) -0.025(4) 
Ru1A 0.0323(3) 0.0223(2) 0.0264(2) -0.00183(18) 0.01127(19) 0.00066(19) 
Cl1A 0.0398(9) 0.0445(9) 0.0443(9) 0.0030(7) 0.0061(7) 0.0110(8) 
O1A 0.050(3) 0.036(2) 0.039(3) -0.018(2) 0.019(2) -0.003(2) 
N1A 0.032(3) 0.023(2) 0.035(3) -0.007(2) 0.012(2) -0.003(2) 
N2A 0.035(3) 0.020(2) 0.032(3) -0.002(2) 0.009(2) -0.003(2) 
C1A 0.042(4) 0.046(4) 0.066(5) -0.015(4) 0.010(4) -0.014(3) 
C2A 0.065(5) 0.026(3) 0.080(6) 0.004(4) 0.019(4) -0.007(4) 
C3A 0.041(4) 0.029(3) 0.054(4) -0.015(3) 0.016(3) -0.007(3) 
C4A 0.062(5) 0.041(4) 0.064(5) -0.024(4) 0.019(4) -0.017(4) 
C5A 0.033(3) 0.029(3) 0.032(3) -0.006(3) 0.007(3) 0.004(3) 
C6A 0.033(3) 0.032(3) 0.025(3) 0.001(2) 0.009(2) 0.006(3) 
C7A 0.036(4) 0.045(4) 0.027(3) 0.000(3) 0.009(3) 0.003(3) 
C8A 0.040(4) 0.050(4) 0.040(4) 0.012(3) 0.014(3) 0.002(3) 
C9A 0.043(4) 0.029(3) 0.056(4) 0.011(3) 0.013(3) -0.007(3) 
C10A 0.047(4) 0.025(3) 0.042(4) -0.002(3) 0.011(3) -0.003(3) 
C11A 0.048(4) 0.040(4) 0.035(3) -0.002(3) 0.021(3) 0.015(3) 
C12A 0.038(4) 0.061(5) 0.051(4) -0.020(4) 0.021(3) -0.001(4) 
C13A 0.049(4) 0.042(4) 0.040(4) 0.001(3) 0.026(3) 0.001(3) 
C14A 0.057(5) 0.048(4) 0.028(3) 0.005(3) 0.017(3) 0.016(4) 
C15A 0.055(5) 0.044(4) 0.037(4) -0.019(3) 0.011(3) 0.001(3) 
C16A 0.056(5) 0.027(3) 0.047(4) -0.009(3) 0.025(3) 0.007(3) 
C17A 0.084(7) 0.085(7) 0.040(4) -0.001(4) 0.007(4) 0.055(6) 
C18A 0.106(8) 0.059(5) 0.061(5) -0.001(4) 0.053(6) -0.021(5) 
C19A 0.071(6) 0.088(7) 0.061(6) -0.035(5) 0.000(5) -0.001(6) 
Sb1 0.0475(3) 0.0412(3) 0.0440(3) 0.0022(2) 0.0183(2) 0.0022(2) 
F1 0.204(8) 0.049(3) 0.182(7) 0.041(4) 0.153(7) 0.050(4) 
F2 0.133(6) 0.059(3) 0.122(5) 0.005(4) 0.080(5) -0.012(4) 
F3 0.211(9) 0.081(5) 0.213(9) -0.038(5) 0.149(8) -0.081(6) 
F4 0.128(6) 0.205(9) 0.060(4) 0.030(5) -0.003(4) -0.005(6) 
F5 0.137(8) 0.346(16) 0.078(5) 0.010(8) -0.037(5) 0.001(9) 
F6 0.086(4) 0.101(5) 0.158(7) -0.018(5) 0.078(5) 0.014(4) 
Sb1A 0.0445(3) 0.0350(3) 0.0465(3) 0.0028(2) 0.0072(2) -0.0082(2) 
F1A 0.077(4) 0.075(4) 0.128(6) -0.006(4) 0.048(4) 0.013(3) 
F2A 0.127(6) 0.090(4) 0.066(4) -0.032(3) 0.035(4) 0.010(4) 
F3A 0.122(17) 0.110(17) 0.25(3) -0.120(19) 0.080(17) -0.093(16) 
F4A 0.18(3) 0.097(12) 0.072(14) 0.035(11) 0.043(14) 0.075(14) 
F5A 0.099(12) 0.18(2) 0.075(11) -0.001(12) -0.028(9) 0.025(14) 
F6A 0.23(3) 0.076(11) 0.099(13) -0.038(11) 0.079(15) -0.083(15) 
F3A 0.21(3) 0.053(9) 0.113(12) 0.013(9) 0.085(15) -0.050(12) 
F4A 0.077(11) 0.30(4) 0.052(11) -0.065(18) -0.036(9) 0.080(19) 
F5A 0.15(2) 0.27(3) 0.062(11) 0.080(15) 0.046(12) 0.12(2) 
F6A 0.065(8) 0.056(8) 0.172(18) -0.043(12) 0.064(11) -0.041(7) 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ru1 N2 2.122(5) . ? 
Ru1 N1 2.122(5) . ? 
Ru1 C16 2.184(7) . ? 
Ru1 C12 2.185(6) . ? 
Ru1 C14 2.186(6) . ? 
Ru1 C15 2.213(6) . ? 
Ru1 C13 2.213(6) . ? 
Ru1 C11 2.231(7) . ? 
Ru1 Cl1 2.3969(16) . ? 
O1 C5 1.342(8) . ? 
O1 C4 1.465(9) . ? 
N1 C5 1.274(8) . ? 
N1 C3 1.510(7) . ? 
N2 C10 1.343(8) . ? 
N2 C6 1.357(8) . ? 
C1 C3 1.528(9) . ? 
C2 C3 1.526(9) . ? 
C3 C4 1.535(10) . ? 
C5 C6 1.443(9) . ? 
C6 C7 1.383(9) . ? 
C7 C8 1.393(11) . ? 
C8 C9 1.362(12) . ? 
C9 C10 1.382(10) . ? 
C11 C16 1.410(11) . ? 
C11 C12 1.414(10) . ? 
C11 C17 1.523(10) . ? 
C12 C13 1.419(9) . ? 
C13 C14 1.420(9) . ? 
C13 C18 1.501(10) . ? 
C14 C15 1.399(10) . ? 
C15 C16 1.419(10) . ? 
C15 C19 1.499(9) . ? 
Ru1A N2A 2.127(5) . ? 
Ru1A N1A 2.133(5) . ? 
Ru1A C12A 2.173(7) . ? 
Ru1A C14A 2.174(6) . ? 
Ru1A C16A 2.175(6) . ? 
Ru1A C15A 2.201(6) . ? 
Ru1A C11A 2.213(7) . ? 
Ru1A C13A 2.215(6) . ? 
Ru1A Cl1A 2.3969(18) . ? 
O1A C5A 1.326(7) . ? 
O1A C4A 1.441(9) . ? 
N1A C5A 1.283(8) . ? 
N1A C3A 1.506(8) . ? 
N2A C10A 1.349(8) . ? 
N2A C6A 1.351(8) . ? 
C1A C3A 1.517(10) . ? 
C2A C3A 1.509(11) . ? 
C3A C4A 1.542(10) . ? 
C5A C6A 1.449(9) . ? 
C6A C7A 1.380(8) . ? 
C7A C8A 1.378(10) . ? 
C8A C9A 1.373(10) . ? 
C9A C10A 1.385(9) . ? 
C11A C12A 1.415(11) . ? 
C11A C16A 1.419(10) . ? 
C11A C17A 1.501(10) . ? 
C12A C13A 1.412(11) . ? 
C13A C14A 1.391(11) . ? 
C13A C18A 1.516(10) . ? 
C14A C15A 1.398(10) . ? 
C15A C16A 1.410(10) . ? 
C15A C19A 1.502(11) . ? 
Sb1 F3 1.812(6) . ? 
Sb1 F5 1.828(7) . ? 
Sb1 F1 1.842(5) . ? 
Sb1 F4 1.845(7) . ? 
Sb1 F6 1.860(6) . ? 
Sb1 F2 1.866(6) . ? 
Sb1A F4A 1.794(17) . ? 
Sb1A F3A 1.810(18) . ? 
Sb1A F6A 1.817(18) . ? 
Sb1A F5A 1.848(17) . ? 
Sb1A F4A 1.86(2) . ? 
Sb1A F2A 1.872(6) . ? 
Sb1A F3A 1.878(16) . ? 
Sb1A F1A 1.879(6) . ? 
Sb1A F6A 1.888(13) . ? 
Sb1A F5A 1.890(17) . ? 
 
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 
N2 Ru1 N1 76.1(2) . . ? 
N2 Ru1 C16 131.7(3) . . ? 
N1 Ru1 C16 150.1(3) . . ? 
N2 Ru1 C12 92.9(2) . . ? 
N1 Ru1 C12 129.7(2) . . ? 
C16 Ru1 C12 67.6(3) . . ? 
N2 Ru1 C14 146.7(2) . . ? 
N1 Ru1 C14 95.9(2) . . ? 
C16 Ru1 C14 66.6(3) . . ? 
C12 Ru1 C14 67.2(2) . . ? 
N2 Ru1 C15 169.2(2) . . ? 
N1 Ru1 C15 114.6(2) . . ? 
C16 Ru1 C15 37.7(3) . . ? 
C12 Ru1 C15 80.6(2) . . ? 
C14 Ru1 C15 37.1(3) . . ? 
N2 Ru1 C13 111.2(2) . . ? 
N1 Ru1 C13 100.9(2) . . ? 
C16 Ru1 C13 80.3(3) . . ? 
C12 Ru1 C13 37.6(2) . . ? 
C14 Ru1 C13 37.7(2) . . ? 
C15 Ru1 C13 68.4(3) . . ? 
N2 Ru1 C11 102.0(2) . . ? 
N1 Ru1 C11 167.1(2) . . ? 
C16 Ru1 C11 37.2(3) . . ? 
C12 Ru1 C11 37.3(3) . . ? 
C14 Ru1 C11 78.6(2) . . ? 
C15 Ru1 C11 67.7(2) . . ? 
C13 Ru1 C11 67.5(3) . . ? 
N2 Ru1 Cl1 82.74(14) . . ? 
N1 Ru1 Cl1 84.83(13) . . ? 
C16 Ru1 Cl1 88.3(2) . . ? 
C12 Ru1 Cl1 143.16(19) . . ? 
C14 Ru1 Cl1 129.30(18) . . ? 
C15 Ru1 Cl1 97.30(18) . . ? 
C13 Ru1 Cl1 165.73(19) . . ? 
C11 Ru1 Cl1 107.8(2) . . ? 
C5 O1 C4 103.7(5) . . ? 
C5 N1 C3 106.7(5) . . ? 
C5 N1 Ru1 114.0(4) . . ? 
C3 N1 Ru1 137.6(4) . . ? 
C10 N2 C6 118.4(5) . . ? 
C10 N2 Ru1 124.8(5) . . ? 
C6 N2 Ru1 116.2(4) . . ? 
N1 C3 C2 109.1(5) . . ? 
N1 C3 C1 112.3(5) . . ? 
C2 C3 C1 111.8(6) . . ? 
N1 C3 C4 100.6(5) . . ? 
C2 C3 C4 112.3(6) . . ? 
C1 C3 C4 110.2(6) . . ? 
O1 C4 C3 105.7(5) . . ? 
N1 C5 O1 119.6(6) . . ? 
N1 C5 C6 121.6(6) . . ? 
O1 C5 C6 118.8(6) . . ? 
N2 C6 C7 122.6(6) . . ? 
N2 C6 C5 111.7(5) . . ? 
C7 C6 C5 125.5(6) . . ? 
C6 C7 C8 118.0(7) . . ? 
C9 C8 C7 119.2(7) . . ? 
C8 C9 C10 120.4(7) . . ? 
N2 C10 C9 121.3(7) . . ? 
C16 C11 C12 118.8(6) . . ? 
C16 C11 C17 120.4(7) . . ? 
C12 C11 C17 120.8(7) . . ? 
C16 C11 Ru1 69.6(4) . . ? 
C12 C11 Ru1 69.6(4) . . ? 
C17 C11 Ru1 131.7(6) . . ? 
C11 C12 C13 121.4(6) . . ? 
C11 C12 Ru1 73.1(4) . . ? 
C13 C12 Ru1 72.2(3) . . ? 
C12 C13 C14 116.8(6) . . ? 
C12 C13 C18 121.4(6) . . ? 
C14 C13 C18 121.8(6) . . ? 
C12 C13 Ru1 70.1(4) . . ? 
C14 C13 Ru1 70.1(3) . . ? 
C18 C13 Ru1 129.7(5) . . ? 
C15 C14 C13 124.0(6) . . ? 
C15 C14 Ru1 72.5(4) . . ? 
C13 C14 Ru1 72.2(3) . . ? 
C14 C15 C16 116.8(6) . . ? 
C14 C15 C19 122.2(7) . . ? 
C16 C15 C19 121.0(7) . . ? 
C14 C15 Ru1 70.4(4) . . ? 
C16 C15 Ru1 70.1(4) . . ? 
C19 C15 Ru1 130.0(5) . . ? 
C11 C16 C15 122.0(7) . . ? 
C11 C16 Ru1 73.2(4) . . ? 
C15 C16 Ru1 72.3(4) . . ? 
N2A Ru1A N1A 76.63(19) . . ? 
N2A Ru1A C12A 133.6(3) . . ? 
N1A Ru1A C12A 96.6(2) . . ? 
N2A Ru1A C14A 143.7(3) . . ? 
N1A Ru1A C14A 137.2(3) . . ? 
C12A Ru1A C14A 66.5(3) . . ? 
N2A Ru1A C16A 92.1(2) . . ? 
N1A Ru1A C16A 144.4(3) . . ? 
C12A Ru1A C16A 67.0(3) . . ? 
C14A Ru1A C16A 66.9(3) . . ? 
N2A Ru1A C15A 109.1(2) . . ? 
N1A Ru1A C15A 174.3(2) . . ? 
C12A Ru1A C15A 79.6(3) . . ? 
C14A Ru1A C15A 37.3(3) . . ? 
C16A Ru1A C15A 37.6(3) . . ? 
N2A Ru1A C11A 101.6(2) . . ? 
N1A Ru1A C11A 111.0(2) . . ? 
C12A Ru1A C11A 37.6(3) . . ? 
C14A Ru1A C11A 80.0(3) . . ? 
C16A Ru1A C11A 37.7(3) . . ? 
C15A Ru1A C11A 68.5(3) . . ? 
N2A Ru1A C13A 170.1(2) . . ? 
N1A Ru1A C13A 106.7(2) . . ? 
C12A Ru1A C13A 37.5(3) . . ? 
C14A Ru1A C13A 36.9(3) . . ? 
C16A Ru1A C13A 79.9(3) . . ? 
C15A Ru1A C13A 67.7(3) . . ? 
C11A Ru1A C13A 68.5(3) . . ? 
N2A Ru1A Cl1A 83.94(15) . . ? 
N1A Ru1A Cl1A 84.42(15) . . ? 
C12A Ru1A Cl1A 141.8(2) . . ? 
C14A Ru1A Cl1A 86.9(2) . . ? 
C16A Ru1A Cl1A 128.4(2) . . ? 
C15A Ru1A Cl1A 95.9(2) . . ? 
C11A Ru1A Cl1A 164.39(19) . . ? 
C13A Ru1A Cl1A 105.6(2) . . ? 
C5A O1A C4A 105.0(5) . . ? 
C5A N1A C3A 107.3(5) . . ? 
C5A N1A Ru1A 113.3(4) . . ? 
C3A N1A Ru1A 138.9(4) . . ? 
C10A N2A C6A 117.6(5) . . ? 
C10A N2A Ru1A 126.6(4) . . ? 
C6A N2A Ru1A 115.5(4) . . ? 
N1A C3A C2A 109.3(6) . . ? 
N1A C3A C1A 111.4(6) . . ? 
C2A C3A C1A 112.8(6) . . ? 
N1A C3A C4A 100.8(5) . . ? 
C2A C3A C4A 111.3(6) . . ? 
C1A C3A C4A 110.5(7) . . ? 
O1A C4A C3A 106.9(5) . . ? 
N1A C5A O1A 119.4(6) . . ? 
N1A C5A C6A 121.3(5) . . ? 
O1A C5A C6A 119.3(5) . . ? 
N2A C6A C7A 123.4(6) . . ? 
N2A C6A C5A 112.7(5) . . ? 
C7A C6A C5A 123.8(6) . . ? 
C8A C7A C6A 118.1(6) . . ? 
C9A C8A C7A 119.3(6) . . ? 
C8A C9A C10A 119.8(6) . . ? 
N2A C10A C9A 121.6(6) . . ? 
C12A C11A C16A 115.8(7) . . ? 
C12A C11A C17A 121.9(8) . . ? 
C16A C11A C17A 122.4(7) . . ? 
C12A C11A Ru1A 69.7(4) . . ? 
C16A C11A Ru1A 69.7(4) . . ? 
C17A C11A Ru1A 130.9(5) . . ? 
C13A C12A C11A 123.8(7) . . ? 
C13A C12A Ru1A 72.9(4) . . ? 
C11A C12A Ru1A 72.7(4) . . ? 
C14A C13A C12A 116.6(7) . . ? 
C14A C13A C18A 121.2(8) . . ? 
C12A C13A C18A 122.3(8) . . ? 
C14A C13A Ru1A 69.9(4) . . ? 
C12A C13A Ru1A 69.6(4) . . ? 
C18A C13A Ru1A 131.3(5) . . ? 
C13A C14A C15A 123.7(7) . . ? 
C13A C14A Ru1A 73.1(4) . . ? 
C15A C14A Ru1A 72.4(4) . . ? 
C14A C15A C16A 117.3(7) . . ? 
C14A C15A C19A 120.9(8) . . ? 
C16A C15A C19A 121.7(8) . . ? 
C14A C15A Ru1A 70.3(4) . . ? 
C16A C15A Ru1A 70.2(4) . . ? 
C19A C15A Ru1A 127.0(6) . . ? 
C15A C16A C11A 122.9(7) . . ? 
C15A C16A Ru1A 72.2(4) . . ? 
C11A C16A Ru1A 72.6(4) . . ? 
F3 Sb1 F5 94.6(5) . . ? 
F3 Sb1 F1 90.6(3) . . ? 
F5 Sb1 F1 87.4(5) . . ? 
F3 Sb1 F4 89.4(5) . . ? 
F5 Sb1 F4 176.0(5) . . ? 
F1 Sb1 F4 92.4(4) . . ? 
F3 Sb1 F6 90.9(3) . . ? 
F5 Sb1 F6 92.5(5) . . ? 
F1 Sb1 F6 178.5(3) . . ? 
F4 Sb1 F6 87.6(4) . . ? 
F3 Sb1 F2 177.9(4) . . ? 
F5 Sb1 F2 87.5(5) . . ? 
F1 Sb1 F2 89.7(3) . . ? 
F4 Sb1 F2 88.4(4) . . ? 
F6 Sb1 F2 88.8(3) . . ? 
F4A Sb1A F3A 111.0(14) . . ? 
F4A Sb1A F6A 96.7(13) . . ? 
F3A Sb1A F6A 151.9(14) . . ? 
F4A Sb1A F5A 151.4(15) . . ? 
F3A Sb1A F5A 94.0(14) . . ? 
F6A Sb1A F5A 58.0(12) . . ? 
F4A Sb1A F4A 21.4(15) . . ? 
F3A Sb1A F4A 90.8(14) . . ? 
F6A Sb1A F4A 117.3(12) . . ? 
F5A Sb1A F4A 171.5(12) . . ? 
F4A Sb1A F2A 91.5(9) . . ? 
F3A Sb1A F2A 98.7(8) . . ? 
F6A Sb1A F2A 85.1(7) . . ? 
F5A Sb1A F2A 98.4(6) . . ? 
F4A Sb1A F2A 87.8(9) . . ? 
F4A Sb1A F3A 89.6(13) . . ? 
F3A Sb1A F3A 25.3(13) . . ? 
F6A Sb1A F3A 169.3(8) . . ? 
F5A Sb1A F3A 117.7(13) . . ? 
F4A Sb1A F3A 68.3(12) . . ? 
F2A Sb1A F3A 86.1(7) . . ? 
F4A Sb1A F1A 87.4(9) . . ? 
F3A Sb1A F1A 83.2(8) . . ? 
F6A Sb1A F1A 93.4(7) . . ? 
F5A Sb1A F1A 81.8(6) . . ? 
F4A Sb1A F1A 91.8(9) . . ? 
F2A Sb1A F1A 178.0(3) . . ? 
F3A Sb1A F1A 95.6(7) . . ? 
F4A Sb1A F6A 67.4(12) . . ? 
F3A Sb1A F6A 172.7(9) . . ? 
F6A Sb1A F6A 29.4(8) . . ? 
F5A Sb1A F6A 86.1(12) . . ? 
F4A Sb1A F6A 88.3(11) . . ? 
F2A Sb1A F6A 88.4(5) . . ? 
F3A Sb1A F6A 156.1(11) . . ? 
F1A Sb1A F6A 89.6(5) . . ? 
F4A Sb1A F5A 171.7(11) . . ? 
F3A Sb1A F5A 67.7(12) . . ? 
F6A Sb1A F5A 85.7(10) . . ? 
F5A Sb1A F5A 34.6(10) . . ? 
F4A Sb1A F5A 153.4(11) . . ? 
F2A Sb1A F5A 80.8(7) . . ? 
F3A Sb1A F5A 86.9(11) . . ? 
F1A Sb1A F5A 100.4(7) . . ? 
F6A Sb1A F5A 115.1(10) . . ? 
 
_diffrn_measured_fraction_theta_max    0.994 
_diffrn_reflns_theta_full              27.02 
_diffrn_measured_fraction_theta_full   0.994 
_refine_diff_density_max    2.699 
_refine_diff_density_min   -1.098 
_refine_diff_density_rms    0.160 
 
#===END

data_3
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          '(C23 H24 Cl N2 O Ru)(C24 H20 B)(C3 H6 O)'
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C50 H50 B Cl N2 O2 Ru' 
_chemical_formula_weight          858.25 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ru'  'Ru'  -1.2594   0.8363 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            othorhombic
_symmetry_space_group_name_H-M    P2(1)2(1)2(1)
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 
_cell_length_a                    12.446(2) 
_cell_length_b                    12.770(5) 
_cell_length_c                    26.884(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      4272.8(18) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     190(2) 
_cell_measurement_reflns_used     34
_cell_measurement_theta_min       4.46
_cell_measurement_theta_max       12.5
 
_exptl_crystal_description        block
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.59
_exptl_crystal_size_mid           0.45
_exptl_crystal_size_min           0.40
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.334 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1784 
_exptl_absorpt_coefficient_mu     0.471 
_exptl_absorpt_correction_type    'semi empirical based on psi scan data'
_exptl_absorpt_correction_T_min   0.708
_exptl_absorpt_correction_T_max   0.799
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       190(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        'Siemens P4 diffractometer'
_diffrn_measurement_method        'omega scans'
_diffrn_standards_number          3
_diffrn_standards_interval_count  100 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         <2
_diffrn_reflns_number             5652 
_diffrn_reflns_av_R_equivalents   0.0173 
_diffrn_reflns_av_sigmaI/netI     0.0311 
_diffrn_reflns_limit_h_min        -1 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -1 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -1 
_diffrn_reflns_limit_l_max        33 
_diffrn_reflns_theta_min          2.74 
_diffrn_reflns_theta_max          26.01 
_reflns_number_total              5422 
_reflns_number_observed           4808 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        'XSCANS (Fait, 1991)' 
_computing_cell_refinement        'XSCANS (Fait, 1991)' 
_computing_data_reduction         'XSCANS (Fait, 1991)' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'SHELXTL/PC ver5.0 (Sheldrick, 1996)' 
_computing_publication_material   'SHELXTL/PC ver5.0 (Sheldrick, 1996)' 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 2 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+6.7020P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.02(5) 
_refine_ls_number_reflns          5420 
_refine_ls_number_parameters      514 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0548 
_refine_ls_R_factor_obs           0.0444 
_refine_ls_wR_factor_all          0.1196 
_refine_ls_wR_factor_obs          0.1106 
_refine_ls_goodness_of_fit_all    1.049 
_refine_ls_goodness_of_fit_obs    1.047 
_refine_ls_restrained_S_all       1.060 
_refine_ls_restrained_S_obs       1.047 
_refine_ls_shift/esd_max          -0.003 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Ru1 Ru 0.11532(3) 0.62742(4) 0.927844(15) 0.02742(12) Uani 1 d . . 
Cl1 Cl 0.24547(13) 0.6210(2) 0.99380(5) 0.0489(4) Uani 1 d . . 
O1 O 0.3202(4) 0.8458(3) 0.8635(2) 0.0448(11) Uani 1 d . . 
N1 N 0.2505(4) 0.5803(4) 0.8865(2) 0.0318(11) Uani 1 d . . 
N2 N 0.1851(4) 0.7699(4) 0.9054(2) 0.0261(10) Uani 1 d . . 
C1 C -0.0052(6) 0.5647(8) 0.9798(3) 0.057(2) Uani 1 d . . 
C2 C -0.0383(5) 0.6630(7) 0.9643(3) 0.049(2) Uani 1 d . . 
H2A H -0.0410(5) 0.7212(7) 0.9892(3) 0.059 Uiso 1 calc R . 
C3 C -0.0501(4) 0.6871(5) 0.9140(2) 0.0384(15) Uani 1 d . . 
C4 C -0.0232(4) 0.6090(6) 0.8776(2) 0.0370(15) Uani 1 d . . 
H4A H -0.0160(4) 0.6299(6) 0.8419(2) 0.044 Uiso 1 calc R . 
C5 C 0.0108(5) 0.5093(5) 0.8926(2) 0.0370(14) Uani 1 d . . 
C6 C 0.0194(5) 0.4877(6) 0.9444(2) 0.044(2) Uani 1 d . . 
H6A H 0.0568(5) 0.4224(6) 0.9554(2) 0.052 Uiso 1 calc R . 
C7 C 0.0083(9) 0.5395(8) 1.0344(3) 0.081(3) Uani 1 d . . 
H7A H 0.0321(9) 0.4668(8) 1.0381(3) 0.121 Uiso 1 calc R . 
H7B H -0.0605(9) 0.5491(8) 1.0515(3) 0.121 Uiso 1 calc R . 
H7C H 0.0621(9) 0.5865(8) 1.0490(3) 0.121 Uiso 1 calc R . 
C8 C -0.0908(5) 0.7924(6) 0.8969(3) 0.060(2) Uani 1 d . . 
H8A H -0.0933(5) 0.7940(6) 0.8605(3) 0.091 Uiso 1 calc R . 
H8B H -0.0425(5) 0.8475(6) 0.9089(3) 0.091 Uiso 1 calc R . 
H8C H -0.1631(5) 0.8042(6) 0.9102(3) 0.091 Uiso 1 calc R . 
C9 C 0.0361(6) 0.4272(5) 0.8543(3) 0.047(2) Uani 1 d . . 
H9A H 0.0584(6) 0.3626(5) 0.8710(3) 0.070 Uiso 1 calc R . 
H9B H 0.0943(6) 0.4521(5) 0.8327(3) 0.070 Uiso 1 calc R . 
H9C H -0.0280(6) 0.4135(5) 0.8341(3) 0.070 Uiso 1 calc R . 
C10 C 0.2869(5) 0.4822(5) 0.8811(3) 0.0397(15) Uani 1 d . . 
H10A H 0.2473(5) 0.4268(5) 0.8959(3) 0.048 Uiso 1 calc R . 
C11 C 0.3801(6) 0.4577(5) 0.8547(2) 0.0456(15) Uani 1 d . . 
H11A H 0.4022(6) 0.3869(5) 0.8509(2) 0.055 Uiso 1 calc R . 
C12 C 0.4388(6) 0.5366(6) 0.8345(3) 0.048(2) Uani 1 d . . 
H12A H 0.5019(6) 0.5214(6) 0.8160(3) 0.057 Uiso 1 calc R . 
C13 C 0.4062(5) 0.6401(6) 0.8410(2) 0.0416(15) Uani 1 d . . 
H13A H 0.4463(5) 0.6970(6) 0.8278(2) 0.050 Uiso 1 calc R . 
C14 C 0.3124(5) 0.6560(4) 0.8677(2) 0.0290(12) Uani 1 d . . 
C15 C 0.2708(5) 0.7596(5) 0.8791(2) 0.0295(12) Uani 1 d . . 
C16 C 0.2576(6) 0.9318(5) 0.8817(3) 0.049(2) Uani 1 d . . 
H16A H 0.2349(6) 0.9774(5) 0.8538(3) 0.059 Uiso 1 calc R . 
H16B H 0.3000(6) 0.9741(5) 0.9055(3) 0.059 Uiso 1 calc R . 
C17 C 0.1600(5) 0.8849(5) 0.9074(2) 0.0341(13) Uani 1 d . . 
H17A H 0.0952(5) 0.8985(5) 0.8864(2) 0.041 Uiso 1 calc R . 
C18 C 0.1383(4) 0.9248(5) 0.9590(2) 0.0342(13) Uani 1 d . . 
C19 C 0.0660(7) 1.0049(7) 0.9654(3) 0.062(2) Uani 1 d . . 
H19A H 0.0271(7) 1.0311(7) 0.9376(3) 0.075 Uiso 1 calc R . 
C20 C 0.0495(7) 1.0476(8) 1.0120(3) 0.081(3) Uani 1 d . . 
H20A H -0.0016(7) 1.1022(8) 1.0161(3) 0.098 Uiso 1 calc R . 
C21 C 0.1060(8) 1.0121(8) 1.0525(3) 0.072(2) Uani 1 d . . 
H21A H 0.0941(8) 1.0414(8) 1.0845(3) 0.087 Uiso 1 calc R . 
C22 C 0.1799(8) 0.9337(8) 1.0459(3) 0.072(3) Uani 1 d . . 
H22A H 0.2202(8) 0.9088(8) 1.0734(3) 0.086 Uiso 1 calc R . 
C23 C 0.1958(6) 0.8910(7) 0.9994(3) 0.056(2) Uani 1 d . . 
H23A H 0.2477(6) 0.8371(7) 0.9953(3) 0.067 Uiso 1 calc R . 
B1 B 0.2440(5) 1.1527(5) 0.7567(2) 0.0277(13) Uani 1 d . . 
C24 C 0.1109(5) 1.1575(4) 0.7540(2) 0.0293(11) Uani 1 d . . 
C25 C 0.0528(5) 1.2471(5) 0.7424(2) 0.0369(14) Uani 1 d . . 
H25A H 0.0908(5) 1.3094(5) 0.7345(2) 0.044 Uiso 1 calc R . 
C26 C -0.0604(5) 1.2491(6) 0.7419(3) 0.046(2) Uani 1 d . . 
H26A H -0.0972(5) 1.3123(6) 0.7343(3) 0.055 Uiso 1 calc R . 
C27 C -0.1178(6) 1.1599(6) 0.7525(3) 0.052(2) Uani 1 d . . 
H27A H -0.1941(6) 1.1602(6) 0.7511(3) 0.062 Uiso 1 calc R . 
C28 C -0.0639(5) 1.0711(6) 0.7649(3) 0.050(2) Uani 1 d . . 
H28A H -0.1033(5) 1.0097(6) 0.7730(3) 0.061 Uiso 1 calc R . 
C29 C 0.0489(5) 1.0682(5) 0.7661(2) 0.0396(15) Uani 1 d . . 
H29A H 0.0843(5) 1.0051(5) 0.7752(2) 0.048 Uiso 1 calc R . 
C30 C 0.2817(5) 1.1719(4) 0.8149(2) 0.0293(12) Uani 1 d . . 
C31 C 0.3921(5) 1.1748(5) 0.8274(2) 0.0359(13) Uani 1 d . . 
H31A H 0.4442(5) 1.1693(5) 0.8017(2) 0.043 Uiso 1 calc R . 
C32 C 0.4266(6) 1.1857(5) 0.8764(2) 0.046(2) Uani 1 d . . 
H32A H 0.5013(6) 1.1836(5) 0.8836(2) 0.055 Uiso 1 calc R . 
C33 C 0.3544(6) 1.1994(5) 0.9145(2) 0.046(2) Uani 1 d . . 
H33A H 0.3787(6) 1.2084(5) 0.9477(2) 0.056 Uiso 1 calc R . 
C34 C 0.2456(6) 1.1997(5) 0.9037(2) 0.044(2) Uani 1 d . . 
H34A H 0.1944(6) 1.2087(5) 0.9295(2) 0.052 Uiso 1 calc R . 
C35 C 0.2111(5) 1.1869(4) 0.8545(2) 0.0341(13) Uani 1 d . . 
H35A H 0.1362(5) 1.1886(4) 0.8478(2) 0.041 Uiso 1 calc R . 
C36 C 0.2953(5) 1.2469(5) 0.7225(2) 0.0312(13) Uani 1 d . . 
C37 C 0.3357(5) 1.2335(6) 0.6748(2) 0.0410(15) Uani 1 d . . 
H37A H 0.3363(5) 1.1650(6) 0.6609(2) 0.049 Uiso 1 calc R . 
C38 C 0.3751(6) 1.3158(6) 0.6465(3) 0.053(2) Uani 1 d . . 
H38A H 0.4014(6) 1.3028(6) 0.6139(3) 0.063 Uiso 1 calc R . 
C39 C 0.3764(6) 1.4161(6) 0.6653(3) 0.051(2) Uani 1 d . . 
H39A H 0.4039(6) 1.4725(6) 0.6461(3) 0.061 Uiso 1 calc R . 
C40 C 0.3372(5) 1.4327(5) 0.7119(3) 0.047(2) Uani 1 d . . 
H40A H 0.3370(5) 1.5016(5) 0.7254(3) 0.057 Uiso 1 calc R . 
C41 C 0.2978(5) 1.3501(5) 0.7400(2) 0.0378(14) Uani 1 d . . 
H41A H 0.2714(5) 1.3641(5) 0.7725(2) 0.045 Uiso 1 calc R . 
C42 C 0.2835(4) 1.0366(5) 0.7365(2) 0.0286(12) Uani 1 d . . 
C43 C 0.2424(5) 0.9984(6) 0.6915(2) 0.0387(14) Uani 1 d . . 
H43A H 0.1929(5) 1.0406(6) 0.6737(2) 0.046 Uiso 1 calc R . 
C44 C 0.2705(5) 0.9017(5) 0.6719(2) 0.042(2) Uani 1 d . . 
H44A H 0.2393(5) 0.8788(5) 0.6415(2) 0.050 Uiso 1 calc R . 
C45 C 0.3437(5) 0.8388(5) 0.6963(3) 0.043(2) Uani 1 d . . 
H45A H 0.3640(5) 0.7730(5) 0.6828(3) 0.051 Uiso 1 calc R . 
C46 C 0.3867(5) 0.8729(5) 0.7404(2) 0.0378(12) Uani 1 d . . 
H46A H 0.4371(5) 0.8305(5) 0.7577(2) 0.045 Uiso 1 calc R . 
C47 C 0.3564(4) 0.9704(4) 0.7600(2) 0.0308(12) Uani 1 d . . 
H47A H 0.3869(4) 0.9921(4) 0.7907(2) 0.037 Uiso 1 calc R . 
C48 C -0.1674(13) 1.1213(13) 0.8875(4) 0.165(8) Uani 1 d . . 
H48A H -0.0988(13) 1.1187(13) 0.8697(4) 0.247 Uiso 1 calc R . 
H48B H -0.2240(13) 1.1455(13) 0.8649(4) 0.247 Uiso 1 calc R . 
H48C H -0.1854(13) 1.0512(13) 0.8998(4) 0.247 Uiso 1 calc R . 
O2 O -0.0842(7) 1.2437(6) 0.9444(3) 0.099(2) Uani 1 d . . 
C49 C -0.1583(10) 1.1966(8) 0.9312(4) 0.081(3) Uani 1 d . . 
C50 C -0.2659(12) 1.2019(16) 0.9600(4) 0.160(8) Uani 1 d . . 
H50A H -0.2588(12) 1.2506(16) 0.9880(4) 0.240 Uiso 1 calc R . 
H50B H -0.2842(12) 1.1321(16) 0.9726(4) 0.240 Uiso 1 calc R . 
H50C H -0.3229(12) 1.2264(16) 0.9376(4) 0.240 Uiso 1 calc R . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Ru1 0.0238(2) 0.0306(2) 0.0278(2) -0.0004(2) -0.0003(2) -0.0065(2) 
Cl1 0.0500(8) 0.0568(10) 0.0400(7) 0.0081(9) -0.0177(7) -0.0128(10) 
O1 0.039(2) 0.033(2) 0.062(3) 0.007(2) 0.022(2) 0.001(2) 
N1 0.027(2) 0.036(3) 0.032(2) -0.003(2) -0.002(2) 0.002(2) 
N2 0.025(2) 0.023(2) 0.030(2) 0.004(2) 0.000(2) 0.002(2) 
C1 0.041(4) 0.088(6) 0.042(4) 0.004(4) 0.009(3) -0.037(5) 
C2 0.034(3) 0.064(5) 0.050(4) -0.024(4) 0.012(3) -0.017(4) 
C3 0.018(3) 0.036(3) 0.062(4) -0.007(3) 0.001(3) -0.003(3) 
C4 0.022(3) 0.047(4) 0.042(3) 0.002(3) -0.007(2) -0.005(3) 
C5 0.031(3) 0.042(4) 0.038(3) -0.001(3) -0.007(3) -0.011(3) 
C6 0.036(3) 0.041(3) 0.054(4) 0.008(3) -0.003(3) -0.019(3) 
C7 0.103(7) 0.095(7) 0.044(4) 0.005(4) 0.011(5) -0.051(7) 
C8 0.033(4) 0.055(4) 0.093(6) -0.021(4) -0.015(4) 0.009(3) 
C9 0.042(3) 0.034(3) 0.065(4) -0.013(3) -0.020(3) -0.002(3) 
C10 0.037(3) 0.031(3) 0.051(4) 0.002(3) -0.007(3) -0.002(3) 
C11 0.042(3) 0.034(3) 0.060(4) -0.009(3) 0.004(4) 0.012(3) 
C12 0.040(4) 0.051(4) 0.053(4) -0.010(3) 0.005(3) 0.016(4) 
C13 0.031(3) 0.042(4) 0.053(3) 0.006(3) 0.013(3) 0.006(3) 
C14 0.026(3) 0.025(3) 0.037(3) 0.000(2) 0.002(2) 0.005(2) 
C15 0.025(3) 0.030(3) 0.034(3) 0.005(3) 0.004(2) -0.001(3) 
C16 0.056(4) 0.026(3) 0.064(4) 0.007(3) 0.021(4) 0.004(3) 
C17 0.032(3) 0.032(3) 0.039(3) 0.003(3) 0.002(2) 0.006(3) 
C18 0.025(3) 0.038(3) 0.039(3) -0.003(3) 0.002(2) -0.002(3) 
C19 0.057(4) 0.062(5) 0.069(5) -0.026(4) -0.012(4) 0.026(4) 
C20 0.056(5) 0.101(8) 0.087(6) -0.045(6) -0.003(5) 0.032(5) 
C21 0.068(5) 0.092(6) 0.057(4) -0.032(5) 0.011(4) -0.008(6) 
C22 0.083(6) 0.086(6) 0.046(4) -0.011(4) -0.003(4) 0.011(6) 
C23 0.054(4) 0.067(5) 0.046(3) -0.004(4) -0.009(3) 0.017(4) 
B1 0.026(3) 0.028(3) 0.029(3) -0.003(2) 0.001(2) 0.001(3) 
C24 0.026(2) 0.033(3) 0.028(2) -0.006(2) 0.004(2) 0.001(3) 
C25 0.023(3) 0.039(3) 0.048(3) -0.009(3) 0.002(3) -0.002(3) 
C26 0.028(3) 0.043(4) 0.068(4) -0.007(4) -0.003(3) 0.014(3) 
C27 0.023(3) 0.061(4) 0.071(4) -0.010(4) 0.006(3) 0.001(3) 
C28 0.029(3) 0.047(4) 0.075(5) -0.008(4) 0.009(3) -0.014(3) 
C29 0.034(3) 0.037(3) 0.048(4) -0.003(3) 0.006(3) 0.001(3) 
C30 0.035(3) 0.017(2) 0.035(3) 0.002(2) -0.001(2) 0.002(2) 
C31 0.035(3) 0.031(3) 0.041(3) 0.003(3) -0.006(3) -0.005(3) 
C32 0.050(4) 0.038(4) 0.050(4) 0.003(3) -0.017(3) -0.006(3) 
C33 0.073(5) 0.035(3) 0.032(3) 0.001(2) -0.013(3) -0.006(3) 
C34 0.067(5) 0.028(3) 0.035(3) -0.003(3) 0.001(3) 0.002(3) 
C35 0.043(3) 0.024(3) 0.036(3) 0.001(2) 0.002(3) 0.003(3) 
C36 0.020(3) 0.039(3) 0.035(3) 0.007(3) -0.005(2) 0.004(3) 
C37 0.039(3) 0.042(4) 0.042(3) 0.004(3) 0.006(3) -0.004(3) 
C38 0.046(4) 0.063(5) 0.050(4) 0.013(4) 0.014(4) 0.002(4) 
C39 0.037(3) 0.059(4) 0.056(4) 0.022(4) 0.005(4) -0.005(4) 
C40 0.037(3) 0.035(4) 0.071(5) 0.013(3) -0.008(4) -0.002(3) 
C41 0.031(3) 0.042(4) 0.040(3) 0.005(3) -0.001(3) -0.001(3) 
C42 0.022(3) 0.031(3) 0.033(3) 0.000(2) 0.004(2) -0.002(2) 
C43 0.023(3) 0.048(4) 0.045(3) -0.007(3) -0.004(3) 0.007(3) 
C44 0.032(3) 0.046(4) 0.048(3) -0.016(3) 0.003(3) -0.005(3) 
C45 0.035(3) 0.031(3) 0.061(4) -0.006(3) 0.014(3) -0.001(3) 
C46 0.037(3) 0.031(3) 0.045(3) 0.001(3) 0.010(3) 0.003(4) 
C47 0.031(3) 0.030(3) 0.031(3) 0.001(2) 0.005(2) -0.001(2) 
C48 0.211(16) 0.216(17) 0.068(6) -0.057(9) -0.051(8) 0.145(15) 
O2 0.098(5) 0.081(5) 0.117(6) 0.013(4) -0.012(5) -0.031(5) 
C49 0.101(7) 0.077(6) 0.064(5) 0.005(6) -0.015(6) 0.015(6) 
C50 0.157(13) 0.260(22) 0.063(6) -0.029(10) -0.004(8) -0.076(16) 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ru1 N1 2.104(5) . ? 
Ru1 N2 2.105(5) . ? 
Ru1 C6 2.192(6) . ? 
Ru1 C2 2.196(7) . ? 
Ru1 C1 2.200(7) . ? 
Ru1 C4 2.202(6) . ? 
Ru1 C5 2.206(6) . ? 
Ru1 C3 2.226(6) . ? 
Ru1 Cl1 2.4030(15) . ? 
O1 C15 1.330(7) . ? 
O1 C16 1.433(8) . ? 
N1 C14 1.335(8) . ? 
N1 C10 1.340(8) . ? 
N2 C15 1.285(7) . ? 
N2 C17 1.502(8) . ? 
C1 C2 1.386(12) . ? 
C1 C6 1.403(11) . ? 
C1 C7 1.512(10) . ? 
C2 C3 1.394(10) . ? 
C3 C4 1.437(9) . ? 
C3 C8 1.509(10) . ? 
C4 C5 1.401(9) . ? 
C5 C6 1.424(9) . ? 
C5 C9 1.503(9) . ? 
C10 C11 1.395(9) . ? 
C11 C12 1.358(10) . ? 
C12 C13 1.393(10) . ? 
C13 C14 1.384(8) . ? 
C14 C15 1.454(8) . ? 
C16 C17 1.521(9) . ? 
C17 C18 1.503(8) . ? 
C18 C23 1.370(9) . ? 
C18 C19 1.374(10) . ? 
C19 C20 1.382(11) . ? 
C20 C21 1.372(13) . ? 
C21 C22 1.371(13) . ? 
C22 C23 1.377(10) . ? 
B1 C36 1.642(9) . ? 
B1 C30 1.654(8) . ? 
B1 C42 1.654(8) . ? 
B1 C24 1.658(9) . ? 
C24 C25 1.389(9) . ? 
C24 C29 1.415(9) . ? 
C25 C26 1.409(8) . ? 
C26 C27 1.375(10) . ? 
C27 C28 1.359(11) . ? 
C28 C29 1.405(9) . ? 
C30 C35 1.393(8) . ? 
C30 C31 1.415(9) . ? 
C31 C32 1.392(8) . ? 
C32 C33 1.374(10) . ? 
C33 C34 1.385(10) . ? 
C34 C35 1.400(9) . ? 
C36 C37 1.389(8) . ? 
C36 C41 1.399(9) . ? 
C37 C38 1.387(9) . ? 
C38 C39 1.377(11) . ? 
C39 C40 1.363(10) . ? 
C40 C41 1.387(9) . ? 
C42 C47 1.393(8) . ? 
C42 C43 1.399(8) . ? 
C43 C44 1.388(9) . ? 
C44 C45 1.381(9) . ? 
C45 C46 1.373(9) . ? 
C46 C47 1.403(8) . ? 
C48 C49 1.524(15) . ? 
O2 C49 1.157(12) . ? 
C49 C50 1.55(2) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
N1 Ru1 N2 76.4(2) . . ? 
N1 Ru1 C6 108.0(2) . . ? 
N2 Ru1 C6 170.6(2) . . ? 
N1 Ru1 C2 172.3(2) . . ? 
N2 Ru1 C2 108.0(3) . . ? 
C6 Ru1 C2 66.7(3) . . ? 
N1 Ru1 C1 140.9(3) . . ? 
N2 Ru1 C1 141.1(3) . . ? 
C6 Ru1 C1 37.2(3) . . ? 
C2 Ru1 C1 36.7(3) . . ? 
N1 Ru1 C4 105.8(2) . . ? 
N2 Ru1 C4 103.9(2) . . ? 
C6 Ru1 C4 67.1(2) . . ? 
C2 Ru1 C4 67.3(3) . . ? 
C1 Ru1 C4 79.5(2) . . ? 
N1 Ru1 C5 92.8(2) . . ? 
N2 Ru1 C5 135.3(2) . . ? 
C6 Ru1 C5 37.8(2) . . ? 
C2 Ru1 C5 79.6(2) . . ? 
C1 Ru1 C5 67.8(3) . . ? 
C4 Ru1 C5 37.1(2) . . ? 
N1 Ru1 C3 138.5(2) . . ? 
N2 Ru1 C3 92.2(2) . . ? 
C6 Ru1 C3 79.0(3) . . ? 
C2 Ru1 C3 36.7(3) . . ? 
C1 Ru1 C3 66.5(3) . . ? 
C4 Ru1 C3 37.9(2) . . ? 
C5 Ru1 C3 67.5(2) . . ? 
N1 Ru1 Cl1 80.83(14) . . ? 
N2 Ru1 Cl1 87.85(13) . . ? 
C6 Ru1 Cl1 100.9(2) . . ? 
C2 Ru1 Cl1 105.3(2) . . ? 
C1 Ru1 Cl1 88.8(2) . . ? 
C4 Ru1 Cl1 167.5(2) . . ? 
C5 Ru1 Cl1 133.7(2) . . ? 
C3 Ru1 Cl1 139.3(2) . . ? 
C15 O1 C16 105.9(5) . . ? 
C14 N1 C10 116.1(5) . . ? 
C14 N1 Ru1 117.0(4) . . ? 
C10 N1 Ru1 126.5(5) . . ? 
C15 N2 C17 107.0(5) . . ? 
C15 N2 Ru1 114.3(4) . . ? 
C17 N2 Ru1 138.5(4) . . ? 
C2 C1 C6 119.7(6) . . ? 
C2 C1 C7 121.2(8) . . ? 
C6 C1 C7 119.1(9) . . ? 
C2 C1 Ru1 71.5(4) . . ? 
C6 C1 Ru1 71.0(4) . . ? 
C7 C1 Ru1 128.2(6) . . ? 
C1 C2 C3 121.5(7) . . ? 
C1 C2 Ru1 71.8(4) . . ? 
C3 C2 Ru1 72.8(4) . . ? 
C2 C3 C4 118.9(6) . . ? 
C2 C3 C8 121.8(6) . . ? 
C4 C3 C8 119.3(6) . . ? 
C2 C3 Ru1 70.5(4) . . ? 
C4 C3 Ru1 70.2(3) . . ? 
C8 C3 Ru1 131.8(4) . . ? 
C5 C4 C3 120.4(6) . . ? 
C5 C4 Ru1 71.6(3) . . ? 
C3 C4 Ru1 72.0(3) . . ? 
C4 C5 C6 118.7(6) . . ? 
C4 C5 C9 120.1(6) . . ? 
C6 C5 C9 121.3(6) . . ? 
C4 C5 Ru1 71.3(4) . . ? 
C6 C5 Ru1 70.6(4) . . ? 
C9 C5 Ru1 130.4(5) . . ? 
C1 C6 C5 120.8(7) . . ? 
C1 C6 Ru1 71.7(4) . . ? 
C5 C6 Ru1 71.7(4) . . ? 
N1 C10 C11 123.1(6) . . ? 
C12 C11 C10 118.9(6) . . ? 
C11 C12 C13 119.8(6) . . ? 
C14 C13 C12 116.7(6) . . ? 
N1 C14 C13 125.2(5) . . ? 
N1 C14 C15 111.9(5) . . ? 
C13 C14 C15 122.9(5) . . ? 
N2 C15 O1 118.2(5) . . ? 
N2 C15 C14 120.4(5) . . ? 
O1 C15 C14 121.4(5) . . ? 
O1 C16 C17 106.7(5) . . ? 
N2 C17 C18 113.7(5) . . ? 
N2 C17 C16 101.7(5) . . ? 
C18 C17 C16 115.4(6) . . ? 
C23 C18 C19 118.6(6) . . ? 
C23 C18 C17 122.1(6) . . ? 
C19 C18 C17 119.0(6) . . ? 
C18 C19 C20 120.3(8) . . ? 
C21 C20 C19 120.9(8) . . ? 
C22 C21 C20 118.8(7) . . ? 
C21 C22 C23 120.3(8) . . ? 
C18 C23 C22 121.2(7) . . ? 
C36 B1 C30 108.1(5) . . ? 
C36 B1 C42 110.9(4) . . ? 
C30 B1 C42 111.0(5) . . ? 
C36 B1 C24 109.7(5) . . ? 
C30 B1 C24 108.6(4) . . ? 
C42 B1 C24 108.4(5) . . ? 
C25 C24 C29 115.5(6) . . ? 
C25 C24 B1 124.1(5) . . ? 
C29 C24 B1 120.3(5) . . ? 
C24 C25 C26 122.6(7) . . ? 
C27 C26 C25 120.1(7) . . ? 
C28 C27 C26 119.1(6) . . ? 
C27 C28 C29 121.4(7) . . ? 
C28 C29 C24 121.3(7) . . ? 
C35 C30 C31 115.4(5) . . ? 
C35 C30 B1 124.3(5) . . ? 
C31 C30 B1 120.3(5) . . ? 
C32 C31 C30 121.7(6) . . ? 
C33 C32 C31 121.1(6) . . ? 
C32 C33 C34 118.8(6) . . ? 
C33 C34 C35 119.9(6) . . ? 
C30 C35 C34 122.9(6) . . ? 
C37 C36 C41 114.7(6) . . ? 
C37 C36 B1 124.5(6) . . ? 
C41 C36 B1 120.7(5) . . ? 
C38 C37 C36 122.8(7) . . ? 
C39 C38 C37 120.5(6) . . ? 
C40 C39 C38 118.6(7) . . ? 
C39 C40 C41 120.5(7) . . ? 
C40 C41 C36 122.8(6) . . ? 
C47 C42 C43 114.7(6) . . ? 
C47 C42 B1 126.1(5) . . ? 
C43 C42 B1 119.2(5) . . ? 
C44 C43 C42 123.2(6) . . ? 
C45 C44 C43 120.1(6) . . ? 
C46 C45 C44 119.0(6) . . ? 
C45 C46 C47 120.0(6) . . ? 
C42 C47 C46 122.9(5) . . ? 
O2 C49 C48 128.6(13) . . ? 
O2 C49 C50 121.0(10) . . ? 
C48 C49 C50 110.4(12) . . ? 
 
_refine_diff_density_max    1.127 
_refine_diff_density_min   -0.628 
_refine_diff_density_rms    0.077 
 
 
#===END

data_12
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          '(C24 H24 Cl N2 O Ru)(F6 Sb)'
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C24 H24 Cl F6 N2 O Ru Sb' 
_chemical_formula_weight          728.72 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ru'  'Ru'  -1.2594   0.8363 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Sb'  'Sb'  -0.5866   1.5461 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Orthorhombic
_symmetry_space_group_name_H-M    P2(1)2(1)2(1)
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 
_cell_length_a                    11.524(3) 
_cell_length_b                    11.672(2) 
_cell_length_c                    19.208(7) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      2583.6(12) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     190(2) 
_cell_measurement_reflns_used     60
_cell_measurement_theta_min       4.72
_cell_measurement_theta_max       12.60
 
_exptl_crystal_description        dodecahedron
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.56
_exptl_crystal_size_mid           0.50
_exptl_crystal_size_min           0.47
_exptl_crystal_density_meas       'mot measured'
_exptl_crystal_density_diffrn     1.873 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1424 
_exptl_absorpt_coefficient_mu     1.797 
_exptl_absorpt_correction_type    'semi empirical based on psi scan data'
_exptl_absorpt_correction_T_min   0.57
_exptl_absorpt_correction_T_max   0.65
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       190(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        'Siemens P4 diffractometer'
_diffrn_measurement_method        'omega scans'
_diffrn_standards_number          3
_diffrn_standards_interval_count  97
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         <1
_diffrn_reflns_number             6784 
_diffrn_reflns_av_R_equivalents   0.0381 
_diffrn_reflns_av_sigmaI/netI     0.0358 
_diffrn_reflns_limit_h_min        -1 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -1 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          2.70 
_diffrn_reflns_theta_max          27.02 
_reflns_number_total              5463 
_reflns_number_observed           4974 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        'XSCANS (Fait, 1991)'
_computing_cell_refinement        'XSCANS (Fait, 1991)' 
_computing_data_reduction         'XSCANS (Fait, 1991)' 
_computing_structure_solution     'SHELXtl/pc ver5.0(Sheldrick, 1996)'
_computing_structure_refinement   'SHELXtl/pc ver5.0(Sheldrick, 1996)' 
_computing_molecular_graphics     'SHELXtl/pc ver5.0(Sheldrick, 1996)' 
_computing_publication_material   'SHELXtl/pc ver5.0(Sheldrick, 1996)' 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+8.1485P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.06(4) 
_refine_ls_number_reflns          5463 
_refine_ls_number_parameters      325 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0493 
_refine_ls_R_factor_obs           0.0428 
_refine_ls_wR_factor_all          0.1094 
_refine_ls_wR_factor_obs          0.1035 
_refine_ls_goodness_of_fit_all    1.064 
_refine_ls_goodness_of_fit_obs    1.057 
_refine_ls_restrained_S_all       1.064 
_refine_ls_restrained_S_obs       1.057 
_refine_ls_shift/esd_max          -0.006 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Sb1 Sb 0.01676(5) -0.05473(5) 1.09117(3) 0.0476(2) Uani 1 d . . 
F1 F 0.1529(5) 0.0296(5) 1.0794(3) 0.0621(13) Uani 1 d . . 
F2 F -0.1142(8) -0.1394(11) 1.1033(4) 0.177(6) Uani 1 d . . 
F3 F 0.0463(8) -0.0527(8) 1.1860(3) 0.147(4) Uani 1 d . . 
F4 F -0.0093(5) -0.0519(5) 0.9965(2) 0.0623(13) Uani 1 d . . 
F5 F -0.0606(7) 0.0872(7) 1.0969(5) 0.131(3) Uani 1 d . . 
F6 F 0.0999(8) -0.1872(5) 1.0811(6) 0.148(4) Uani 1 d . . 
Ru1 Ru 0.06940(4) 0.19804(4) 0.81623(2) 0.02511(11) Uani 1 d . . 
Cl1 Cl 0.0141(2) 0.00318(12) 0.79632(9) 0.0365(3) Uani 1 d . . 
O1 O -0.2405(4) 0.2792(4) 0.7181(3) 0.0357(10) Uani 1 d . . 
N1 N -0.1048(4) 0.2430(4) 0.7985(3) 0.0253(10) Uani 1 d . . 
N2 N 0.0566(5) 0.2026(5) 0.7058(3) 0.0312(11) Uani 1 d . . 
C1 C -0.4083(6) 0.2408(6) 0.7912(4) 0.042(2) Uani 1 d . . 
H1A H -0.4700(6) 0.2876(6) 0.8130(4) 0.050 Uiso 1 calc R . 
H1B H -0.4356(6) 0.2149(6) 0.7449(4) 0.050 Uiso 1 calc R . 
C2 C -0.3785(6) 0.1406(6) 0.8360(4) 0.0349(15) Uani 1 d . . 
C3 C -0.4401(7) 0.0433(6) 0.8513(4) 0.041(2) Uani 1 d . . 
H3A H -0.5146(7) 0.0317(6) 0.8313(4) 0.050 Uiso 1 calc R . 
C4 C -0.3938(7) -0.0384(7) 0.8961(4) 0.048(2) Uani 1 d . . 
H4A H -0.4367(7) -0.1058(7) 0.9062(4) 0.058 Uiso 1 calc R . 
C5 C -0.2865(8) -0.0224(7) 0.9258(4) 0.052(2) Uani 1 d . . 
H5A H -0.2564(8) -0.0790(7) 0.9564(4) 0.062 Uiso 1 calc R . 
C6 C -0.2215(6) 0.0750(6) 0.9118(4) 0.041(2) Uani 1 d . . 
H6A H -0.1477(6) 0.0862(6) 0.9328(4) 0.050 Uiso 1 calc R . 
C7 C -0.2669(6) 0.1552(6) 0.8666(4) 0.0322(14) Uani 1 d . . 
C8 C -0.2098(6) 0.2642(6) 0.8393(4) 0.0338(14) Uani 1 d . . 
H8A H -0.1962(6) 0.3214(6) 0.8772(4) 0.041 Uiso 1 calc R . 
C9 C -0.2987(6) 0.3086(6) 0.7844(4) 0.0357(14) Uani 1 d . . 
H9A H -0.3128(6) 0.3928(6) 0.7888(4) 0.043 Uiso 1 calc R . 
C10 C -0.1321(6) 0.2502(5) 0.7338(3) 0.0298(13) Uani 1 d . . 
C11 C -0.0500(5) 0.2236(4) 0.6801(3) 0.0302(13) Uani 1 d . . 
C12 C -0.0753(8) 0.2181(6) 0.6096(3) 0.043(2) Uani 1 d . . 
H12A H -0.1516(8) 0.2319(6) 0.5928(3) 0.052 Uiso 1 calc R . 
C13 C 0.0138(9) 0.1920(7) 0.5650(4) 0.054(2) Uani 1 d . . 
H13A H 0.0002(9) 0.1911(7) 0.5162(4) 0.065 Uiso 1 calc R . 
C14 C 0.1214(8) 0.1675(7) 0.5898(4) 0.050(2) Uani 1 d . . 
H14A H 0.1826(8) 0.1469(7) 0.5592(4) 0.060 Uiso 1 calc R . 
C15 C 0.1395(7) 0.1733(7) 0.6615(4) 0.044(2) Uani 1 d . . 
H15A H 0.2143(7) 0.1556(7) 0.6792(4) 0.053 Uiso 1 calc R . 
C16 C 0.2209(6) 0.3131(6) 0.8159(4) 0.040(2) Uani 1 d . . 
C17 C 0.1311(7) 0.3619(6) 0.8582(4) 0.041(2) Uani 1 d . . 
H17A H 0.0929(7) 0.4344(6) 0.8426(4) 0.049 Uiso 1 calc R . 
C18 C 0.0814(6) 0.2995(6) 0.9142(3) 0.0361(13) Uani 1 d . . 
C19 C 0.1194(6) 0.1866(6) 0.9268(3) 0.0331(14) Uani 1 d . . 
H19A H 0.0723(6) 0.1369(6) 0.9584(3) 0.040 Uiso 1 calc R . 
C20 C 0.2083(6) 0.1350(6) 0.8860(4) 0.0344(14) Uani 1 d . . 
C21 C 0.2569(5) 0.1985(7) 0.8307(4) 0.0359(14) Uani 1 d . . 
H21A H 0.3065(5) 0.1576(7) 0.7959(4) 0.043 Uiso 1 calc R . 
C22 C 0.2730(7) 0.3792(8) 0.7566(4) 0.053(2) Uani 1 d . . 
H22A H 0.2379(7) 0.4556(8) 0.7545(4) 0.079 Uiso 1 calc R . 
H22B H 0.2582(7) 0.3385(8) 0.7128(4) 0.079 Uiso 1 calc R . 
H22C H 0.3569(7) 0.3865(8) 0.7638(4) 0.079 Uiso 1 calc R . 
C23 C -0.0092(8) 0.3537(7) 0.9596(4) 0.051(2) Uani 1 d . . 
H23A H -0.0248(8) 0.4317(7) 0.9433(4) 0.077 Uiso 1 calc R . 
H23B H 0.0187(8) 0.3563(7) 1.0078(4) 0.077 Uiso 1 calc R . 
H23C H -0.0808(8) 0.3084(7) 0.9575(4) 0.077 Uiso 1 calc R . 
C24 C 0.2446(6) 0.0134(6) 0.9010(4) 0.041(2) Uani 1 d . . 
H24A H 0.2011(6) -0.0156(6) 0.9411(4) 0.061 Uiso 1 calc R . 
H24B H 0.3279(6) 0.0113(6) 0.9113(4) 0.061 Uiso 1 calc R . 
H24C H 0.2284(6) -0.0347(6) 0.8603(4) 0.061 Uiso 1 calc R . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Sb1 0.0572(3) 0.0534(3) 0.0323(2) 0.0077(2) -0.0029(2) -0.0185(3) 
F1 0.064(3) 0.064(3) 0.058(3) 0.002(3) -0.001(3) -0.024(3) 
F2 0.157(8) 0.296(13) 0.078(5) 0.048(7) -0.013(5) -0.176(9) 
F3 0.201(9) 0.204(9) 0.037(3) 0.031(5) -0.027(4) -0.133(8) 
F4 0.082(4) 0.067(3) 0.038(2) 0.003(2) -0.015(2) -0.009(3) 
F5 0.103(6) 0.130(6) 0.162(8) -0.085(6) 0.005(6) 0.032(5) 
F6 0.168(7) 0.035(3) 0.241(10) -0.026(4) -0.149(8) 0.021(4) 
Ru1 0.0277(2) 0.0237(2) 0.0239(2) 0.0027(2) -0.0033(2) -0.0045(2) 
Cl1 0.0412(8) 0.0230(6) 0.0454(9) -0.0012(6) -0.0057(7) -0.0025(6) 
O1 0.036(2) 0.037(3) 0.035(2) 0.001(2) -0.014(2) 0.000(2) 
N1 0.024(2) 0.023(2) 0.029(3) -0.001(2) -0.008(2) -0.002(2) 
N2 0.036(3) 0.032(2) 0.026(2) 0.004(2) -0.003(2) -0.006(3) 
C1 0.026(3) 0.035(3) 0.064(5) -0.006(3) -0.002(3) -0.001(3) 
C2 0.032(3) 0.032(3) 0.041(4) -0.005(3) 0.009(3) 0.001(3) 
C3 0.040(4) 0.038(3) 0.046(4) -0.010(3) 0.012(3) -0.004(3) 
C4 0.061(5) 0.035(4) 0.048(4) -0.004(3) 0.023(4) -0.006(4) 
C5 0.063(5) 0.047(5) 0.046(5) 0.015(4) 0.023(4) 0.013(4) 
C6 0.039(4) 0.046(4) 0.039(4) 0.003(3) 0.012(3) 0.003(3) 
C7 0.031(3) 0.030(3) 0.036(4) -0.001(3) 0.004(3) 0.003(3) 
C8 0.036(3) 0.029(3) 0.037(3) -0.003(3) -0.005(3) 0.004(3) 
C9 0.034(3) 0.028(3) 0.046(4) -0.001(3) -0.010(3) 0.007(3) 
C10 0.031(3) 0.023(3) 0.036(3) 0.005(3) -0.007(3) 0.001(2) 
C11 0.040(3) 0.021(3) 0.030(3) 0.001(2) -0.008(3) -0.006(2) 
C12 0.067(5) 0.034(3) 0.030(3) 0.000(3) -0.018(3) 0.000(4) 
C13 0.091(6) 0.049(4) 0.022(3) 0.000(3) -0.001(4) 0.005(5) 
C14 0.069(5) 0.056(5) 0.026(3) -0.004(3) 0.013(4) 0.000(4) 
C15 0.046(4) 0.051(5) 0.034(4) 0.006(3) -0.002(3) 0.000(3) 
C16 0.041(3) 0.042(4) 0.038(3) 0.020(4) -0.020(3) -0.018(3) 
C17 0.049(4) 0.029(3) 0.044(4) 0.001(3) -0.018(3) -0.015(3) 
C18 0.044(3) 0.034(3) 0.030(3) -0.008(3) -0.016(3) -0.008(3) 
C19 0.035(3) 0.037(3) 0.027(3) 0.008(3) -0.007(2) -0.008(3) 
C20 0.035(3) 0.033(3) 0.035(3) 0.000(3) -0.009(3) -0.011(3) 
C21 0.025(3) 0.044(3) 0.039(4) 0.011(3) -0.004(2) 0.003(3) 
C22 0.040(4) 0.064(5) 0.055(5) 0.035(4) -0.007(4) -0.021(4) 
C23 0.069(5) 0.049(4) 0.036(4) -0.022(3) -0.012(4) 0.000(4) 
C24 0.041(4) 0.037(4) 0.044(4) 0.010(3) -0.008(3) 0.004(3) 
 
_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 
Sb1 F2 1.819(6) . ? 
Sb1 F6 1.829(7) . ? 
Sb1 F4 1.844(4) . ? 
Sb1 F3 1.853(6) . ? 
Sb1 F1 1.866(5) . ? 
Sb1 F5 1.885(8) . ? 
Ru1 N1 2.103(5) . ? 
Ru1 N2 2.126(5) . ? 
Ru1 C21 2.179(6) . ? 
Ru1 C17 2.195(7) . ? 
Ru1 C16 2.203(6) . ? 
Ru1 C19 2.204(6) . ? 
Ru1 C20 2.213(7) . ? 
Ru1 C18 2.227(6) . ? 
Ru1 Cl1 2.393(2) . ? 
O1 C10 1.328(8) . ? 
O1 C9 1.479(9) . ? 
N1 C10 1.285(8) . ? 
N1 C8 1.462(9) . ? 
N2 C15 1.325(9) . ? 
N2 C11 1.346(8) . ? 
C1 C2 1.493(10) . ? 
C1 C9 1.496(9) . ? 
C2 C3 1.370(10) . ? 
C2 C7 1.425(10) . ? 
C3 C4 1.391(11) . ? 
C4 C5 1.374(12) . ? 
C5 C6 1.388(11) . ? 
C6 C7 1.380(10) . ? 
C7 C8 1.525(9) . ? 
C8 C9 1.559(9) . ? 
C10 C11 1.435(9) . ? 
C11 C12 1.387(9) . ? 
C12 C13 1.372(12) . ? 
C13 C14 1.359(12) . ? 
C14 C15 1.393(11) . ? 
C16 C21 1.430(10) . ? 
C16 C17 1.433(11) . ? 
C16 C22 1.501(10) . ? 
C17 C18 1.420(10) . ? 
C18 C19 1.409(10) . ? 
C18 C23 1.501(10) . ? 
C19 C20 1.423(10) . ? 
C20 C21 1.411(9) . ? 
C20 C24 1.508(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 
F2 Sb1 F6 89.4(6) . . ? 
F2 Sb1 F4 90.1(3) . . ? 
F6 Sb1 F4 89.8(4) . . ? 
F2 Sb1 F3 91.9(3) . . ? 
F6 Sb1 F3 91.1(5) . . ? 
F4 Sb1 F3 177.9(3) . . ? 
F2 Sb1 F1 178.8(5) . . ? 
F6 Sb1 F1 89.6(3) . . ? 
F4 Sb1 F1 90.5(2) . . ? 
F3 Sb1 F1 87.6(3) . . ? 
F2 Sb1 F5 94.5(6) . . ? 
F6 Sb1 F5 175.6(5) . . ? 
F4 Sb1 F5 88.0(3) . . ? 
F3 Sb1 F5 91.0(5) . . ? 
F1 Sb1 F5 86.6(3) . . ? 
N1 Ru1 N2 76.5(2) . . ? 
N1 Ru1 C21 165.3(2) . . ? 
N2 Ru1 C21 101.3(2) . . ? 
N1 Ru1 C17 98.7(3) . . ? 
N2 Ru1 C17 111.5(2) . . ? 
C21 Ru1 C17 68.2(3) . . ? 
N1 Ru1 C16 127.2(2) . . ? 
N2 Ru1 C16 92.1(2) . . ? 
C21 Ru1 C16 38.1(3) . . ? 
C17 Ru1 C16 38.0(3) . . ? 
N1 Ru1 C19 114.9(2) . . ? 
N2 Ru1 C19 168.6(2) . . ? 
C21 Ru1 C19 67.5(3) . . ? 
C17 Ru1 C19 67.3(3) . . ? 
C16 Ru1 C19 80.4(3) . . ? 
N1 Ru1 C20 150.6(2) . . ? 
N2 Ru1 C20 131.5(2) . . ? 
C21 Ru1 C20 37.5(2) . . ? 
C17 Ru1 C20 80.4(3) . . ? 
C16 Ru1 C20 68.4(2) . . ? 
C19 Ru1 C20 37.6(3) . . ? 
N1 Ru1 C18 93.6(2) . . ? 
N2 Ru1 C18 146.4(2) . . ? 
C21 Ru1 C18 80.2(3) . . ? 
C17 Ru1 C18 37.4(3) . . ? 
C16 Ru1 C18 68.2(3) . . ? 
C19 Ru1 C18 37.1(3) . . ? 
C20 Ru1 C18 67.7(3) . . ? 
N1 Ru1 Cl1 87.52(14) . . ? 
N2 Ru1 Cl1 81.1(2) . . ? 
C21 Ru1 Cl1 106.7(2) . . ? 
C17 Ru1 Cl1 166.8(2) . . ? 
C16 Ru1 Cl1 142.2(2) . . ? 
C19 Ru1 Cl1 99.6(2) . . ? 
C20 Ru1 Cl1 88.5(2) . . ? 
C18 Ru1 Cl1 131.1(2) . . ? 
C10 O1 C9 106.9(5) . . ? 
C10 N1 C8 107.7(5) . . ? 
C10 N1 Ru1 114.0(4) . . ? 
C8 N1 Ru1 138.2(4) . . ? 
C15 N2 C11 117.9(6) . . ? 
C15 N2 Ru1 125.8(5) . . ? 
C11 N2 Ru1 115.7(4) . . ? 
C2 C1 C9 105.7(6) . . ? 
C3 C2 C7 118.6(7) . . ? 
C3 C2 C1 130.8(7) . . ? 
C7 C2 C1 110.6(6) . . ? 
C2 C3 C4 120.1(7) . . ? 
C5 C4 C3 120.6(7) . . ? 
C4 C5 C6 121.1(8) . . ? 
C7 C6 C5 118.2(7) . . ? 
C6 C7 C2 121.4(6) . . ? 
C6 C7 C8 128.2(6) . . ? 
C2 C7 C8 110.3(6) . . ? 
N1 C8 C7 113.5(5) . . ? 
N1 C8 C9 103.7(5) . . ? 
C7 C8 C9 103.1(5) . . ? 
O1 C9 C1 109.6(6) . . ? 
O1 C9 C8 101.9(5) . . ? 
C1 C9 C8 108.6(6) . . ? 
N1 C10 O1 117.8(6) . . ? 
N1 C10 C11 121.3(6) . . ? 
O1 C10 C11 120.8(6) . . ? 
N2 C11 C12 122.9(7) . . ? 
N2 C11 C10 112.2(5) . . ? 
C12 C11 C10 125.0(7) . . ? 
C13 C12 C11 117.5(8) . . ? 
C14 C13 C12 120.7(7) . . ? 
C13 C14 C15 118.3(7) . . ? 
N2 C15 C14 122.6(7) . . ? 
C21 C16 C17 118.0(6) . . ? 
C21 C16 C22 121.0(7) . . ? 
C17 C16 C22 121.0(7) . . ? 
C21 C16 Ru1 70.1(4) . . ? 
C17 C16 Ru1 70.7(4) . . ? 
C22 C16 Ru1 129.2(5) . . ? 
C18 C17 C16 121.1(7) . . ? 
C18 C17 Ru1 72.5(4) . . ? 
C16 C17 Ru1 71.3(4) . . ? 
C19 C18 C17 119.0(7) . . ? 
C19 C18 C23 120.7(6) . . ? 
C17 C18 C23 120.3(7) . . ? 
C19 C18 Ru1 70.6(4) . . ? 
C17 C18 Ru1 70.0(4) . . ? 
C23 C18 Ru1 132.3(5) . . ? 
C18 C19 C20 121.7(6) . . ? 
C18 C19 Ru1 72.4(3) . . ? 
C20 C19 Ru1 71.6(4) . . ? 
C21 C20 C19 118.5(6) . . ? 
C21 C20 C24 121.9(7) . . ? 
C19 C20 C24 119.6(6) . . ? 
C21 C20 Ru1 69.9(4) . . ? 
C19 C20 Ru1 70.8(4) . . ? 
C24 C20 Ru1 129.0(5) . . ? 
C20 C21 C16 121.7(7) . . ? 
C20 C21 Ru1 72.6(4) . . ? 
C16 C21 Ru1 71.8(4) . . ? 
 
_refine_diff_density_max    0.888 
_refine_diff_density_min   -1.337 
_refine_diff_density_rms    0.112