# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 186/1278

 
data_ac6242 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          Ru6C(CO)14(C16H15NH2).2.25CH2Cl2 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C33.25 H21.50 Cl4.50 N O14 Ru6' 
_chemical_formula_weight          1424.96 
_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' 
 'Ru'  'Ru'  -1.2594   0.8363 
 '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' 
  
_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    10.500(4) 
_cell_length_b                    14.374(5) 
_cell_length_c                    15.037(5) 
_cell_angle_alpha                 108.10(2) 
_cell_angle_beta                  90.18(2) 
_cell_angle_gamma                 103.26(3) 
_cell_volume                      2092.8(13) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     220(2) 
_cell_measurement_reflns_used     40 
_cell_measurement_theta_min       20 
_cell_measurement_theta_max       22 
  
_exptl_crystal_description        lath 
_exptl_crystal_colour             Red 
_exptl_crystal_size_max           0.35 
_exptl_crystal_size_mid           0.14 
_exptl_crystal_size_min           0.06 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.261 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1361 
_exptl_absorpt_coefficient_mu     2.462 
_exptl_absorpt_correction_type    Numerical 
_exptl_absorpt_correction_T_min   0.652 
_exptl_absorpt_correction_T_max   0.875 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       220(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         
; 
Stoe Stadi-4 diffractometer with 
Oxford Cryosystems variable temperature device. 
; 
_diffrn_measurement_method        Omega-theta 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   60 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             7889 
_diffrn_reflns_av_R_equivalents   0.0630 
_diffrn_reflns_av_sigmaI/netI     0.1174 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          2.55 
_diffrn_reflns_theta_max          25.02 
_reflns_number_total              7377 
_reflns_number_observed           4355 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Stoe DIF4' 
_computing_cell_refinement        'Stoe DIF4' 
_computing_data_reduction         'Stoe REDU4' 
_computing_structure_solution     DIRDIF 
_computing_structure_refinement   SHELXTL 
_computing_molecular_graphics     SHELXTL 
_computing_publication_material   ? 
  
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 10 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. 
 Large adps on the Cl-atoms probably indicate some positional disorder. 
  
An attempt was made to model this with several alternative Cl-positions, 
but this did not lead to any significant improvement, so the 
full-occupancy/large apd model was preferred. 
  
Cl1u may either be part of a CH2Cl2 molecule disordered about an 
inversion centre, or one of a pair of water molecules H-bonded across 
the -1. It is modelled as a Cl-atom here since that was the solvent from 
which the crystals were grown, although there was no sign of the C or 
H's in difference maps. These will, of course, also be disordered, and 
no positions for these atoms were modelled. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      Patterson 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    Geometric 
_refine_ls_hydrogen_treatment     Riding 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0002(2) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          7367 
_refine_ls_number_parameters      533 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1210 
_refine_ls_R_factor_obs           0.0594 
_refine_ls_wR_factor_all          0.1447 
_refine_ls_wR_factor_obs          0.1194 
_refine_ls_goodness_of_fit_all    0.974 
_refine_ls_goodness_of_fit_obs    1.073 
_refine_ls_restrained_S_all       0.977 
_refine_ls_restrained_S_obs       1.073 
_refine_ls_shift/esd_max          0.001 
_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 0.79313(10) 0.78874(8) 0.85081(7) 0.0214(3) Uani 1 d . . 
Ru2 Ru 0.74529(9) 0.63078(8) 0.68043(7) 0.0211(3) Uani 1 d . . 
Ru3 Ru 0.98202(9) 0.66178(7) 0.79464(7) 0.0200(2) Uani 1 d . . 
Ru4 Ru 0.83127(10) 0.66508(8) 0.95481(7) 0.0231(3) Uani 1 d . . 
Ru5 Ru 0.58945(9) 0.59583(8) 0.83348(7) 0.0232(3) Uani 1 d . . 
Ru6 Ru 0.77736(10) 0.48498(8) 0.77779(8) 0.0246(3) Uani 1 d . . 
C C 0.7853(11) 0.6397(9) 0.8135(8) 0.018(2) Uani 1 d . . 
O11' O 0.8509(11) 0.9620(8) 1.0367(7) 0.053(3) Uani 1 d . . 
C11' C 0.8319(14) 0.8987(10) 0.9660(10) 0.034(3) Uani 1 d . . 
O12' O 0.5282(9) 0.8310(8) 0.8287(8) 0.052(3) Uani 1 d . . 
C12' C 0.6257(13) 0.8114(10) 0.8377(10) 0.031(3) Uani 1 d . . 
O21' O 0.5020(9) 0.6608(9) 0.5942(8) 0.058(3) Uani 1 d . . 
C21' C 0.5929(13) 0.6516(10) 0.6296(10) 0.033(3) Uani 1 d . . 
O22' O 0.7685(9) 0.4674(7) 0.5014(6) 0.043(3) Uani 1 d . . 
C22' C 0.7585(11) 0.5262(10) 0.5686(9) 0.028(3) Uani 1 d . . 
O31' O 1.2309(9) 0.6899(8) 0.9126(7) 0.045(3) Uani 1 d . . 
C31' C 1.1386(14) 0.6823(10) 0.8702(10) 0.035(3) Uani 1 d . . 
O32' O 1.0430(9) 0.4815(7) 0.6503(7) 0.038(2) Uani 1 d . . 
C32' C 1.0122(11) 0.5414(10) 0.7097(9) 0.026(3) Uani 1 d . . 
O41' O 1.0695(10) 0.8244(8) 1.0650(7) 0.052(3) Uani 1 d . . 
C41' C 0.9850(13) 0.7624(11) 1.0209(9) 0.034(3) Uani 1 d . . 
O42' O 0.6702(10) 0.7584(8) 1.1079(7) 0.049(3) Uani 1 d . . 
C42' C 0.7246(14) 0.7203(10) 1.0488(9) 0.032(3) Uani 1 d . . 
O43' O 0.8670(10) 0.5169(8) 1.0535(8) 0.052(3) Uani 1 d . . 
C43' C 0.8530(12) 0.5679(11) 1.0123(10) 0.034(3) Uani 1 d . . 
C51' C 0.4884(12) 0.5977(10) 0.9364(9) 0.030(3) Uani 1 d . . 
O51' O 0.4242(9) 0.5928(8) 0.9953(7) 0.046(3) Uani 1 d . . 
O52' O 0.3359(10) 0.5573(9) 0.7184(8) 0.054(3) Uani 1 d . . 
C52' C 0.4323(12) 0.5721(10) 0.7602(9) 0.031(3) Uani 1 d . . 
O56' O 0.5045(9) 0.3723(7) 0.7992(7) 0.043(3) Uani 1 d . . 
C56' C 0.5799(13) 0.4477(11) 0.8021(9) 0.031(3) Uani 1 d . . 
O61' O 0.8626(11) 0.3442(8) 0.8664(9) 0.067(4) Uani 1 d . . 
C61' C 0.8296(15) 0.3987(11) 0.8337(11) 0.044(4) Uani 1 d . . 
O62' O 0.7321(13) 0.3096(9) 0.6014(8) 0.070(4) Uani 1 d . . 
C63' C 0.7487(15) 0.3775(12) 0.6677(10) 0.043(4) Uani 1 d . . 
C1 C 0.8520(12) 0.8405(10) 0.7109(9) 0.029(3) Uani 1 d . . 
C2 C 0.9399(12) 0.8797(9) 0.7889(9) 0.030(3) Uani 1 d . . 
H2 H 0.9337(12) 0.9385(9) 0.8367(9) 0.036 Uiso 1 calc R . 
C3 C 1.0450(12) 0.8280(9) 0.7971(9) 0.025(3) Uani 1 d . . 
H3 H 1.0881(12) 0.8418(9) 0.8562(9) 0.031 Uiso 1 calc R . 
C4 C 1.0818(12) 0.7578(10) 0.7166(9) 0.024(3) Uani 1 d . . 
C5 C 0.9898(12) 0.7210(9) 0.6357(8) 0.022(3) Uani 1 d . . 
N5 N 1.0218(11) 0.6661(9) 0.5549(8) 0.039(3) Uani 1 d . . 
H5A H 1.0985(11) 0.6525(9) 0.5510(8) 0.047 Uiso 1 calc R . 
H5B H 0.9662(11) 0.6436(9) 0.5056(8) 0.047 Uiso 1 calc R . 
C6 C 0.8653(12) 0.7506(10) 0.6355(9) 0.027(3) Uani 1 d . . 
H6 H 0.7967(12) 0.7135(10) 0.5888(9) 0.032 Uiso 1 calc R . 
C7 C 1.2291(11) 0.7653(10) 0.7049(10) 0.030(3) Uani 1 d . . 
H7A H 1.2394(11) 0.6978(10) 0.6698(10) 0.036 Uiso 1 calc R . 
H7B H 1.2741(11) 0.7844(10) 0.7675(10) 0.036 Uiso 1 calc R . 
C8 C 1.3022(13) 0.8412(11) 0.6541(11) 0.040(4) Uani 1 d . . 
H8A H 1.3843(13) 0.8821(11) 0.6911(11) 0.048 Uiso 1 calc R . 
H8B H 1.3243(13) 0.8029(11) 0.5924(11) 0.048 Uiso 1 calc R . 
C9 C 1.2185(13) 0.9106(11) 0.6416(10) 0.036(3) Uani 1 d . . 
C10 C 1.2015(14) 0.9904(11) 0.7169(10) 0.037(3) Uani 1 d . . 
H10 H 1.2639(14) 1.0176(11) 0.7689(10) 0.045 Uiso 1 calc R . 
C11 C 1.0957(15) 1.0298(11) 0.7163(10) 0.041(4) Uani 1 d . . 
H11 H 1.0873(15) 1.0859(11) 0.7666(10) 0.049 Uiso 1 calc R . 
C12 C 0.9985(14) 0.9866(11) 0.6407(12) 0.042(4) Uani 1 d . . 
C13 C 1.0282(14) 0.9226(12) 0.5607(11) 0.043(4) Uani 1 d . . 
H13 H 0.9737(14) 0.9040(12) 0.5051(11) 0.052 Uiso 1 calc R . 
C14 C 1.1389(14) 0.8840(10) 0.5600(9) 0.034(3) Uani 1 d . . 
H14 H 1.1592(14) 0.8400(10) 0.5041(9) 0.041 Uiso 1 calc R . 
C15 C 0.8576(16) 0.9955(13) 0.6552(13) 0.061(5) Uani 1 d . . 
H15A H 0.8160(16) 0.9942(13) 0.5962(13) 0.073 Uiso 1 calc R . 
H15B H 0.8584(16) 1.0605(13) 0.7024(13) 0.073 Uiso 1 calc R . 
C16 C 0.7763(12) 0.9103(11) 0.6871(11) 0.040(4) Uani 1 d . . 
H16A H 0.7072(12) 0.8690(11) 0.6374(11) 0.048 Uiso 1 calc R . 
H16B H 0.7330(12) 0.9406(11) 0.7427(11) 0.048 Uiso 1 calc R . 
C1S C 0.6055(21) 0.1664(19) 0.8704(18) 0.105(8) Uani 1 d . . 
H1S1 H 0.6997(21) 0.1871(19) 0.8898(18) 0.126 Uiso 1 calc R . 
H1S2 H 0.5701(21) 0.2263(19) 0.8925(18) 0.126 Uiso 1 calc R . 
Cl2S Cl 0.5326(10) 0.0825(7) 0.9212(7) 0.174(4) Uani 1 d . . 
Cl1S Cl 0.5839(8) 0.1198(6) 0.7477(7) 0.155(3) Uani 1 d . . 
C1T C 0.2553(27) 0.2361(24) 0.6617(20) 0.150(14) Uani 1 d . . 
H1T1 H 0.3157(27) 0.2489(24) 0.7163(20) 0.180 Uiso 1 calc R . 
H1T2 H 0.2310(27) 0.1633(24) 0.6286(20) 0.180 Uiso 1 calc R . 
Cl1T Cl 0.1129(14) 0.2793(7) 0.6985(8) 0.202(5) Uani 1 d . . 
Cl2T Cl 0.3295(11) 0.2986(7) 0.5888(5) 0.214(6) Uani 1 d . . 
Cl1U Cl 0.5374(17) 0.9186(17) 0.4903(14) 0.203(11) Uani 0.50 d P . 
  
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 0.0203(5) 0.0204(6) 0.0240(6) 0.0066(4) -0.0017(4) 0.0064(4) 
Ru2 0.0186(5) 0.0217(6) 0.0222(6) 0.0063(4) -0.0027(4) 0.0040(4) 
Ru3 0.0153(5) 0.0210(5) 0.0248(6) 0.0089(4) -0.0015(4) 0.0042(4) 
Ru4 0.0199(5) 0.0267(6) 0.0242(6) 0.0114(5) -0.0023(4) 0.0045(4) 
Ru5 0.0160(5) 0.0272(6) 0.0275(6) 0.0111(5) -0.0010(4) 0.0040(4) 
Ru6 0.0214(6) 0.0202(6) 0.0324(6) 0.0089(5) -0.0020(4) 0.0051(4) 
C 0.007(5) 0.022(6) 0.018(6) 0.004(5) -0.005(4) -0.006(4) 
O11' 0.071(8) 0.034(6) 0.033(6) -0.012(5) -0.006(5) 0.002(6) 
C11' 0.042(9) 0.028(8) 0.035(8) 0.014(7) -0.009(7) 0.007(6) 
O12' 0.029(6) 0.052(7) 0.081(8) 0.019(6) -0.003(5) 0.026(5) 
C12' 0.025(7) 0.027(7) 0.047(9) 0.017(6) 0.001(6) 0.009(6) 
O21' 0.023(5) 0.091(9) 0.071(8) 0.045(7) -0.008(5) 0.006(6) 
C21' 0.024(7) 0.036(8) 0.044(9) 0.018(7) 0.002(6) 0.009(6) 
O22' 0.044(6) 0.040(6) 0.031(6) -0.010(5) -0.002(5) 0.012(5) 
C22' 0.015(6) 0.030(8) 0.033(8) 0.002(6) -0.009(5) 0.004(5) 
O31' 0.024(5) 0.064(7) 0.051(7) 0.021(6) -0.017(5) 0.014(5) 
C31' 0.038(9) 0.034(8) 0.040(9) 0.019(7) 0.005(7) 0.016(7) 
O32' 0.038(6) 0.034(6) 0.038(6) 0.005(5) 0.006(5) 0.009(5) 
C32' 0.017(6) 0.027(7) 0.029(7) 0.003(6) 0.000(5) 0.004(5) 
O41' 0.031(6) 0.057(7) 0.054(7) 0.000(6) -0.012(5) 0.007(5) 
C41' 0.029(7) 0.046(9) 0.026(7) 0.017(7) -0.005(6) 0.001(7) 
O42' 0.049(7) 0.062(8) 0.032(6) 0.008(5) 0.007(5) 0.015(6) 
C42' 0.036(8) 0.036(8) 0.024(7) 0.012(6) 0.002(6) 0.004(7) 
O43' 0.048(7) 0.056(7) 0.065(8) 0.046(6) -0.010(5) 0.002(6) 
C43' 0.021(7) 0.045(9) 0.043(9) 0.023(7) 0.005(6) 0.009(6) 
C51' 0.016(6) 0.039(8) 0.037(8) 0.013(7) 0.008(6) 0.006(6) 
O51' 0.026(5) 0.073(8) 0.044(6) 0.027(6) 0.006(5) 0.009(5) 
O52' 0.032(6) 0.070(8) 0.060(7) 0.029(6) -0.012(5) 0.003(5) 
C52' 0.017(7) 0.037(8) 0.040(8) 0.015(7) -0.003(6) 0.006(6) 
O56' 0.033(6) 0.032(6) 0.060(7) 0.021(5) -0.002(5) -0.009(5) 
C56' 0.036(8) 0.040(9) 0.020(7) 0.015(6) -0.002(6) 0.007(7) 
O61' 0.061(8) 0.051(7) 0.105(10) 0.041(7) -0.028(7) 0.022(6) 
C61' 0.047(9) 0.032(8) 0.059(10) 0.015(8) -0.008(8) 0.016(7) 
O62' 0.090(10) 0.049(8) 0.047(8) -0.012(6) 0.009(7) 0.004(7) 
C63' 0.045(10) 0.045(10) 0.031(9) 0.007(7) 0.001(7) 0.005(8) 
C1 0.016(6) 0.033(8) 0.042(8) 0.013(6) 0.002(6) 0.007(6) 
C2 0.037(8) 0.006(6) 0.041(8) 0.007(6) 0.009(6) -0.002(5) 
C3 0.027(7) 0.030(7) 0.025(7) 0.019(6) -0.003(5) 0.004(6) 
C4 0.022(6) 0.035(8) 0.029(7) 0.027(6) 0.003(5) 0.009(6) 
C5 0.029(7) 0.015(6) 0.024(7) 0.005(5) 0.005(5) 0.007(5) 
N5 0.031(7) 0.045(8) 0.042(7) 0.019(6) 0.006(5) 0.005(6) 
C6 0.020(6) 0.037(8) 0.029(7) 0.019(6) -0.007(5) 0.007(6) 
C7 0.018(7) 0.034(8) 0.046(9) 0.022(7) 0.004(6) 0.012(6) 
C8 0.031(8) 0.038(9) 0.059(10) 0.030(8) 0.017(7) 0.002(7) 
C9 0.029(8) 0.042(9) 0.049(9) 0.031(8) 0.014(7) 0.007(7) 
C10 0.035(8) 0.036(9) 0.036(8) 0.014(7) 0.005(7) -0.005(7) 
C11 0.057(10) 0.025(8) 0.036(8) 0.014(7) 0.007(7) -0.006(7) 
C12 0.038(9) 0.033(8) 0.077(12) 0.037(9) 0.018(8) 0.021(7) 
C13 0.036(8) 0.054(10) 0.047(10) 0.034(8) -0.003(7) 0.000(7) 
C14 0.042(9) 0.031(8) 0.023(7) 0.009(6) 0.002(6) -0.004(6) 
C15 0.056(11) 0.066(12) 0.094(14) 0.065(11) 0.012(10) 0.026(9) 
C16 0.024(7) 0.045(9) 0.072(11) 0.046(8) 0.003(7) 0.008(7) 
C1S 0.063(15) 0.114(22) 0.141(24) 0.040(19) 0.010(15) 0.031(14) 
Cl2S 0.203(10) 0.106(7) 0.218(10) 0.072(7) 0.026(8) 0.018(6) 
Cl1S 0.124(7) 0.117(7) 0.194(9) 0.006(6) 0.024(6) 0.034(5) 
C1T 0.131(24) 0.164(30) 0.151(27) 0.114(25) -0.069(20) -0.060(22) 
Cl1T 0.314(15) 0.089(6) 0.225(11) 0.053(7) -0.010(10) 0.092(8) 
Cl2T 0.295(12) 0.200(9) 0.083(5) 0.089(6) -0.088(6) -0.125(9) 
Cl1U 0.129(15) 0.285(28) 0.196(19) 0.156(20) -0.022(13) -0.057(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 C12' 1.880(13) . ? 
Ru1 C11' 1.914(14) . ? 
Ru1 C 2.021(12) . ? 
Ru1 C2 2.188(12) . ? 
Ru1 C1 2.476(13) . ? 
Ru1 Ru4 2.796(2) . ? 
Ru1 Ru2 2.797(2) . ? 
Ru1 Ru3 2.948(2) . ? 
Ru1 Ru5 3.026(2) . ? 
Ru2 C21' 1.894(13) . ? 
Ru2 C22' 1.906(13) . ? 
Ru2 C 2.002(12) . ? 
Ru2 C6 2.178(12) . ? 
Ru2 Ru3 2.884(2) . ? 
Ru2 Ru5 2.931(2) . ? 
Ru2 Ru6 2.979(2) . ? 
Ru3 C32' 1.899(13) . ? 
Ru3 C31' 1.907(14) . ? 
Ru3 C 2.052(12) . ? 
Ru3 C4 2.175(11) . ? 
Ru3 C3 2.317(12) . ? 
Ru3 Ru6 2.869(2) . ? 
Ru3 Ru4 2.880(2) . ? 
Ru4 C42' 1.898(15) . ? 
Ru4 C41' 1.908(14) . ? 
Ru4 C43' 1.909(14) . ? 
Ru4 C 2.076(12) . ? 
Ru4 Ru5 2.907(2) . ? 
Ru4 Ru6 3.024(2) . ? 
Ru5 C51' 1.877(13) . ? 
Ru5 C52' 1.884(13) . ? 
Ru5 C56' 2.011(14) . ? 
Ru5 C 2.059(11) . ? 
Ru5 Ru6 2.785(2) . ? 
Ru6 C63' 1.85(2) . ? 
Ru6 C61' 1.872(14) . ? 
Ru6 C56' 2.082(14) . ? 
Ru6 C 2.101(12) . ? 
O11' C11' 1.14(2) . ? 
O12' C12' 1.141(15) . ? 
O21' C21' 1.145(15) . ? 
O22' C22' 1.121(14) . ? 
O31' C31' 1.12(2) . ? 
O32' C32' 1.138(14) . ? 
O41' C41' 1.13(2) . ? 
O42' C42' 1.122(15) . ? 
O43' C43' 1.129(15) . ? 
C51' O51' 1.124(14) . ? 
O52' C52' 1.131(14) . ? 
O56' C56' 1.18(2) . ? 
O61' C61' 1.16(2) . ? 
O62' C63' 1.14(2) . ? 
C1 C2 1.37(2) . ? 
C1 C6 1.47(2) . ? 
C1 C16 1.53(2) . ? 
C2 C3 1.49(2) . ? 
C3 C4 1.43(2) . ? 
C4 C5 1.43(2) . ? 
C4 C7 1.54(2) . ? 
C5 N5 1.32(2) . ? 
C5 C6 1.47(2) . ? 
C7 C8 1.58(2) . ? 
C8 C9 1.52(2) . ? 
C9 C14 1.38(2) . ? 
C9 C10 1.38(2) . ? 
C10 C11 1.36(2) . ? 
C11 C12 1.41(2) . ? 
C12 C13 1.36(2) . ? 
C12 C15 1.52(2) . ? 
C13 C14 1.40(2) . ? 
C15 C16 1.53(2) . ? 
C1S Cl2S 1.67(2) . ? 
C1S Cl1S 1.75(2) . ? 
C1T Cl2T 1.71(2) . ? 
C1T Cl1T 1.77(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 
C12' Ru1 C11' 90.0(6) . . ? 
C12' Ru1 C 111.3(5) . . ? 
C11' Ru1 C 135.0(5) . . ? 
C12' Ru1 C2 111.6(5) . . ? 
C11' Ru1 C2 88.0(5) . . ? 
C Ru1 C2 117.1(5) . . ? 
C12' Ru1 C1 89.1(5) . . ? 
C11' Ru1 C1 113.3(5) . . ? 
C Ru1 C1 106.5(5) . . ? 
C2 Ru1 C1 33.6(4) . . ? 
C12' Ru1 Ru4 119.6(4) . . ? 
C11' Ru1 Ru4 87.2(4) . . ? 
C Ru1 Ru4 47.8(3) . . ? 
C2 Ru1 Ru4 128.5(4) . . ? 
C1 Ru1 Ru4 145.5(3) . . ? 
C12' Ru1 Ru2 91.4(4) . . ? 
C11' Ru1 Ru2 177.9(4) . . ? 
C Ru1 Ru2 45.7(3) . . ? 
C2 Ru1 Ru2 90.1(3) . . ? 
C1 Ru1 Ru2 65.2(3) . . ? 
Ru4 Ru1 Ru2 93.48(5) . . ? 
C12' Ru1 Ru3 150.6(4) . . ? 
C11' Ru1 Ru3 118.6(4) . . ? 
C Ru1 Ru3 44.0(3) . . ? 
C2 Ru1 Ru3 78.1(3) . . ? 
C1 Ru1 Ru3 85.4(3) . . ? 
Ru4 Ru1 Ru3 60.13(4) . . ? 
Ru2 Ru1 Ru3 60.19(4) . . ? 
C12' Ru1 Ru5 71.5(4) . . ? 
C11' Ru1 Ru5 121.6(4) . . ? 
C Ru1 Ru5 42.6(3) . . ? 
C2 Ru1 Ru5 150.4(3) . . ? 
C1 Ru1 Ru5 120.9(3) . . ? 
Ru4 Ru1 Ru5 59.75(4) . . ? 
Ru2 Ru1 Ru5 60.29(4) . . ? 
Ru3 Ru1 Ru5 86.62(5) . . ? 
C21' Ru2 C22' 92.5(6) . . ? 
C21' Ru2 C 127.1(5) . . ? 
C22' Ru2 C 128.1(5) . . ? 
C21' Ru2 C6 89.5(5) . . ? 
C22' Ru2 C6 94.2(5) . . ? 
C Ru2 C6 115.2(5) . . ? 
C21' Ru2 Ru1 100.5(4) . . ? 
C22' Ru2 Ru1 165.7(4) . . ? 
C Ru2 Ru1 46.2(3) . . ? 
C6 Ru2 Ru1 80.0(3) . . ? 
C21' Ru2 Ru3 162.3(4) . . ? 
C22' Ru2 Ru3 103.9(4) . . ? 
C Ru2 Ru3 45.3(3) . . ? 
C6 Ru2 Ru3 82.7(3) . . ? 
Ru1 Ru2 Ru3 62.50(4) . . ? 
C21' Ru2 Ru5 86.8(4) . . ? 
C22' Ru2 Ru5 123.6(4) . . ? 
C Ru2 Ru5 44.6(3) . . ? 
C6 Ru2 Ru5 142.1(3) . . ? 
Ru1 Ru2 Ru5 63.73(5) . . ? 
Ru3 Ru2 Ru5 89.63(5) . . ? 
C21' Ru2 Ru6 131.0(4) . . ? 
C22' Ru2 Ru6 84.9(4) . . ? 
C Ru2 Ru6 44.8(3) . . ? 
C6 Ru2 Ru6 139.5(3) . . ? 
Ru1 Ru2 Ru6 90.98(5) . . ? 
Ru3 Ru2 Ru6 58.57(4) . . ? 
Ru5 Ru2 Ru6 56.22(4) . . ? 
C32' Ru3 C31' 91.2(5) . . ? 
C32' Ru3 C 108.7(5) . . ? 
C31' Ru3 C 136.0(5) . . ? 
C32' Ru3 C4 94.4(5) . . ? 
C31' Ru3 C4 92.4(5) . . ? 
C Ru3 C4 123.3(5) . . ? 
C32' Ru3 C3 131.4(5) . . ? 
C31' Ru3 C3 89.5(5) . . ? 
C Ru3 C3 103.9(5) . . ? 
C4 Ru3 C3 37.1(4) . . ? 
C32' Ru3 Ru6 66.0(4) . . ? 
C31' Ru3 Ru6 117.6(4) . . ? 
C Ru3 Ru6 47.0(3) . . ? 
C4 Ru3 Ru6 143.2(3) . . ? 
C3 Ru3 Ru6 149.4(3) . . ? 
C32' Ru3 Ru4 123.1(4) . . ? 
C31' Ru3 Ru4 90.1(4) . . ? 
C Ru3 Ru4 46.1(3) . . ? 
C4 Ru3 Ru4 142.3(4) . . ? 
C3 Ru3 Ru4 105.5(3) . . ? 
Ru6 Ru3 Ru4 63.46(4) . . ? 
C32' Ru3 Ru2 88.8(4) . . ? 
C31' Ru3 Ru2 180.0(6) . . ? 
C Ru3 Ru2 44.0(3) . . ? 
C4 Ru3 Ru2 87.6(3) . . ? 
C3 Ru3 Ru2 90.5(3) . . ? 
Ru6 Ru3 Ru2 62.38(4) . . ? 
Ru4 Ru3 Ru2 89.92(5) . . ? 
C32' Ru3 Ru1 145.5(4) . . ? 
C31' Ru3 Ru1 122.7(4) . . ? 
C Ru3 Ru1 43.2(3) . . ? 
C4 Ru3 Ru1 90.6(3) . . ? 
C3 Ru3 Ru1 61.7(3) . . ? 
Ru6 Ru3 Ru1 90.21(5) . . ? 
Ru4 Ru3 Ru1 57.31(4) . . ? 
Ru2 Ru3 Ru1 57.32(4) . . ? 
C42' Ru4 C41' 91.4(6) . . ? 
C42' Ru4 C43' 92.2(6) . . ? 
C41' Ru4 C43' 93.7(6) . . ? 
C42' Ru4 C 121.8(5) . . ? 
C41' Ru4 C 121.4(5) . . ? 
C43' Ru4 C 127.1(6) . . ? 
C42' Ru4 Ru1 92.4(4) . . ? 
C41' Ru4 Ru1 91.1(4) . . ? 
C43' Ru4 Ru1 173.3(4) . . ? 
C Ru4 Ru1 46.1(3) . . ? 
C42' Ru4 Ru3 154.0(4) . . ? 
C41' Ru4 Ru3 83.0(4) . . ? 
C43' Ru4 Ru3 113.4(4) . . ? 
C Ru4 Ru3 45.4(3) . . ? 
Ru1 Ru4 Ru3 62.56(4) . . ? 
C42' Ru4 Ru5 84.0(4) . . ? 
C41' Ru4 Ru5 154.5(4) . . ? 
C43' Ru4 Ru5 111.6(4) . . ? 
C Ru4 Ru5 45.1(3) . . ? 
Ru1 Ru4 Ru5 64.07(4) . . ? 
Ru3 Ru4 Ru5 90.18(5) . . ? 
C42' Ru4 Ru6 133.6(4) . . ? 
C41' Ru4 Ru6 134.9(4) . . ? 
C43' Ru4 Ru6 83.2(4) . . ? 
C Ru4 Ru6 43.9(3) . . ? 
Ru1 Ru4 Ru6 90.09(5) . . ? 
Ru3 Ru4 Ru6 58.09(4) . . ? 
Ru5 Ru4 Ru6 55.98(4) . . ? 
C51' Ru5 C52' 87.7(6) . . ? 
C51' Ru5 C56' 92.6(6) . . ? 
C52' Ru5 C56' 92.8(6) . . ? 
C51' Ru5 C 136.4(5) . . ? 
C52' Ru5 C 133.8(5) . . ? 
C56' Ru5 C 96.8(5) . . ? 
C51' Ru5 Ru6 126.0(4) . . ? 
C52' Ru5 Ru6 123.1(4) . . ? 
C56' Ru5 Ru6 48.2(4) . . ? 
C Ru5 Ru6 48.6(3) . . ? 
C51' Ru5 Ru4 91.2(4) . . ? 
C52' Ru5 Ru4 171.2(4) . . ? 
C56' Ru5 Ru4 96.0(4) . . ? 
C Ru5 Ru4 45.6(3) . . ? 
Ru6 Ru5 Ru4 64.14(4) . . ? 
C51' Ru5 Ru2 169.7(4) . . ? 
C52' Ru5 Ru2 91.0(4) . . ? 
C56' Ru5 Ru2 97.6(4) . . ? 
C Ru5 Ru2 43.0(3) . . ? 
Ru6 Ru5 Ru2 62.76(4) . . ? 
Ru4 Ru5 Ru2 88.48(5) . . ? 
C51' Ru5 Ru1 115.8(4) . . ? 
C52' Ru5 Ru1 116.7(4) . . ? 
C56' Ru5 Ru1 138.4(4) . . ? 
C Ru5 Ru1 41.6(3) . . ? 
Ru6 Ru5 Ru1 90.24(5) . . ? 
Ru4 Ru5 Ru1 56.18(4) . . ? 
Ru2 Ru5 Ru1 55.98(4) . . ? 
C63' Ru6 C61' 86.1(7) . . ? 
C63' Ru6 C56' 90.6(6) . . ? 
C61' Ru6 C56' 95.9(6) . . ? 
C63' Ru6 C 135.4(6) . . ? 
C61' Ru6 C 137.3(6) . . ? 
C56' Ru6 C 93.4(5) . . ? 
C63' Ru6 Ru5 120.8(5) . . ? 
C61' Ru6 Ru5 127.9(5) . . ? 
C56' Ru6 Ru5 46.0(4) . . ? 
C Ru6 Ru5 47.3(3) . . ? 
C63' Ru6 Ru3 119.5(5) . . ? 
C61' Ru6 Ru3 112.3(5) . . ? 
C56' Ru6 Ru3 138.8(4) . . ? 
C Ru6 Ru3 45.6(3) . . ? 
Ru5 Ru6 Ru3 92.90(5) . . ? 
C63' Ru6 Ru2 93.3(5) . . ? 
C61' Ru6 Ru2 169.5(5) . . ? 
C56' Ru6 Ru2 94.6(4) . . ? 
C Ru6 Ru2 42.2(3) . . ? 
Ru5 Ru6 Ru2 61.02(4) . . ? 
Ru3 Ru6 Ru2 59.05(4) . . ? 
C63' Ru6 Ru4 178.0(5) . . ? 
C61' Ru6 Ru4 94.9(5) . . ? 
C56' Ru6 Ru4 91.1(4) . . ? 
C Ru6 Ru4 43.3(3) . . ? 
Ru5 Ru6 Ru4 59.88(4) . . ? 
Ru3 Ru6 Ru4 58.45(4) . . ? 
Ru2 Ru6 Ru4 85.45(5) . . ? 
Ru2 C Ru1 88.1(5) . . ? 
Ru2 C Ru3 90.7(5) . . ? 
Ru1 C Ru3 92.8(5) . . ? 
Ru2 C Ru5 92.4(4) . . ? 
Ru1 C Ru5 95.7(5) . . ? 
Ru3 C Ru5 171.1(7) . . ? 
Ru2 C Ru4 174.1(7) . . ? 
Ru1 C Ru4 86.0(4) . . ? 
Ru3 C Ru4 88.5(4) . . ? 
Ru5 C Ru4 89.3(5) . . ? 
Ru2 C Ru6 93.1(5) . . ? 
Ru1 C Ru6 178.8(7) . . ? 
Ru3 C Ru6 87.4(5) . . ? 
Ru5 C Ru6 84.0(4) . . ? 
Ru4 C Ru6 92.8(5) . . ? 
O11' C11' Ru1 176.9(13) . . ? 
O12' C12' Ru1 175.4(12) . . ? 
O21' C21' Ru2 176.3(13) . . ? 
O22' C22' Ru2 177.4(12) . . ? 
O31' C31' Ru3 176.8(13) . . ? 
O32' C32' Ru3 166.8(11) . . ? 
O41' C41' Ru4 174.2(13) . . ? 
O42' C42' Ru4 174.6(12) . . ? 
O43' C43' Ru4 174.0(14) . . ? 
O51' C51' Ru5 175.8(13) . . ? 
O52' C52' Ru5 177.9(12) . . ? 
O56' C56' Ru5 139.9(11) . . ? 
O56' C56' Ru6 134.3(11) . . ? 
Ru5 C56' Ru6 85.7(5) . . ? 
O61' C61' Ru6 178.5(15) . . ? 
O62' C63' Ru6 177.9(15) . . ? 
C2 C1 C6 119.8(11) . . ? 
C2 C1 C16 118.2(12) . . ? 
C6 C1 C16 118.2(12) . . ? 
C2 C1 Ru1 61.7(7) . . ? 
C6 C1 Ru1 107.5(8) . . ? 
C16 C1 Ru1 117.2(9) . . ? 
C1 C2 C3 119.4(12) . . ? 
C1 C2 Ru1 84.8(8) . . ? 
C3 C2 Ru1 95.1(7) . . ? 
C4 C3 C2 121.4(11) . . ? 
C4 C3 Ru3 66.1(6) . . ? 
C2 C3 Ru3 117.9(8) . . ? 
C5 C4 C3 115.2(11) . . ? 
C5 C4 C7 120.2(11) . . ? 
C3 C4 C7 118.2(11) . . ? 
C5 C4 Ru3 98.3(8) . . ? 
C3 C4 Ru3 76.9(7) . . ? 
C7 C4 Ru3 118.2(8) . . ? 
N5 C5 C4 119.7(12) . . ? 
N5 C5 C6 117.3(11) . . ? 
C4 C5 C6 122.7(11) . . ? 
C1 C6 C5 117.3(11) . . ? 
C1 C6 Ru2 101.3(8) . . ? 
C5 C6 Ru2 97.7(8) . . ? 
C4 C7 C8 117.4(10) . . ? 
C9 C8 C7 112.0(10) . . ? 
C14 C9 C10 118.1(14) . . ? 
C14 C9 C8 120.0(14) . . ? 
C10 C9 C8 120.8(14) . . ? 
C11 C10 C9 120.7(14) . . ? 
C10 C11 C12 120.2(14) . . ? 
C13 C12 C11 117.8(14) . . ? 
C13 C12 C15 120.8(16) . . ? 
C11 C12 C15 120.4(15) . . ? 
C12 C13 C14 120.6(14) . . ? 
C9 C14 C13 119.8(14) . . ? 
C12 C15 C16 112.3(11) . . ? 
C15 C16 C1 116.1(11) . . ? 
Cl2S C1S Cl1S 113.1(15) . . ? 
Cl2T C1T Cl1T 108.6(18) . . ? 
  
_refine_diff_density_max    1.596 
_refine_diff_density_min   -1.106 
_refine_diff_density_rms    0.205