# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Guo-Xin Jin'
_publ_contact_author_email       GXJIN@FUDAN.EDU.CN

_publ_section_title              
;
Synthesis, sturcture and transmetalation of
N-heterocyclic carbene complex of silver: evidence of halogen
exchange during the synthetic process
;
loop_
_publ_author_name
'Guo-Xin Jin'
'Xu-Qiong Xiao'

# Attachment '1.cif'

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 736323'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H28 Ag2 Cl2 N8'
_chemical_formula_weight         667.14

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'
Ag Ag -0.8971 1.1015 '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                   9.803(4)
_cell_length_b                   11.191(5)
_cell_length_c                   12.664(6)
_cell_angle_alpha                70.930(5)
_cell_angle_beta                 71.741(5)
_cell_angle_gamma                81.246(6)
_cell_volume                     1245.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    728
_cell_measurement_theta_min      2.838
_cell_measurement_theta_max      25.332

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    1.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7133
_exptl_absorpt_correction_T_max  0.8686
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        3.52
_diffrn_reflns_number            5190
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4304
_reflns_number_gt                2958
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of 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^)+(0.0734P)^2^+0.0000P] 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_number_reflns         4304
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1226
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_restrained_S_all      0.939
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.84481(5) 0.27158(5) 0.41109(4) 0.05033(19) Uani 1 1 d . . .
Ag2 Ag 0.44418(6) 0.15868(5) 0.70971(5) 0.0567(2) Uani 1 1 d . . .
N1 N 1.0824(5) 0.1227(5) 0.5135(5) 0.0446(13) Uani 1 1 d . . .
N2 N 0.9136(5) 0.1671(5) 0.6521(4) 0.0409(12) Uani 1 1 d . . .
N3 N 0.6676(5) 0.0370(5) 0.8496(4) 0.0403(12) Uani 1 1 d . . .
N4 N 0.5505(6) -0.1034(6) 0.8440(5) 0.0562(15) Uani 1 1 d . . .
N5 N 0.1860(5) 0.3496(5) 0.6949(4) 0.0425(13) Uani 1 1 d . . .
N6 N 0.3080(5) 0.3498(5) 0.5237(4) 0.0414(12) Uani 1 1 d . . .
N7 N 0.6328(5) 0.4232(5) 0.2706(4) 0.0417(12) Uani 1 1 d . . .
N8 N 0.8231(6) 0.3644(5) 0.1610(4) 0.0486(14) Uani 1 1 d . . .
Cl1 Cl 0.0000 0.0000 0.0000 0.0797(9) Uani 1 2 d S . .
Cl2 Cl 0.5000 1.0000 0.5000 0.0762(9) Uani 1 2 d S . .
Cl3 Cl 0.22915(18) 0.47525(17) 0.20610(14) 0.0534(4) Uani 1 1 d . . .
C1 C 0.9511(7) 0.1822(6) 0.5368(5) 0.0410(15) Uani 1 1 d . . .
C2 C 1.1251(7) 0.0702(7) 0.6118(6) 0.0506(17) Uani 1 1 d . . .
H2 H 1.2104 0.0227 0.6177 0.061 Uiso 1 1 calc R . .
C3 C 1.0205(7) 0.1001(7) 0.6990(6) 0.0517(18) Uani 1 1 d . . .
H3 H 1.0208 0.0792 0.7763 0.062 Uiso 1 1 calc R . .
C4 C 0.7855(7) 0.2315(6) 0.7122(6) 0.0462(16) Uani 1 1 d . . .
H4A H 0.7147 0.2491 0.6693 0.055 Uiso 1 1 calc R . .
H4B H 0.8121 0.3121 0.7109 0.055 Uiso 1 1 calc R . .
C5 C 0.7174(7) 0.1583(6) 0.8361(5) 0.0482(16) Uani 1 1 d . . .
H5A H 0.7867 0.1441 0.8800 0.058 Uiso 1 1 calc R . .
H5B H 0.6364 0.2091 0.8694 0.058 Uiso 1 1 calc R . .
C6 C 0.5637(7) 0.0231(6) 0.8093(5) 0.0441(15) Uani 1 1 d . . .
C7 C 0.6447(9) -0.1662(8) 0.9035(7) 0.069(2) Uani 1 1 d . . .
H7 H 0.6560 -0.2536 0.9338 0.083 Uiso 1 1 calc R . .
C8 C 0.7185(8) -0.0810(7) 0.9110(6) 0.060(2) Uani 1 1 d . . .
H8 H 0.7894 -0.0962 0.9491 0.072 Uiso 1 1 calc R . .
C9 C 1.1679(7) 0.1183(7) 0.3992(6) 0.0579(19) Uani 1 1 d . . .
H9A H 1.1151 0.0807 0.3670 0.087 Uiso 1 1 calc R . .
H9B H 1.2556 0.0685 0.4047 0.087 Uiso 1 1 calc R . .
H9C H 1.1899 0.2027 0.3497 0.087 Uiso 1 1 calc R . .
C10 C 0.4429(10) -0.1625(9) 0.8213(8) 0.092(3) Uani 1 1 d . . .
H10A H 0.4673 -0.2516 0.8350 0.139 Uiso 1 1 calc R . .
H10B H 0.4414 -0.1246 0.7418 0.139 Uiso 1 1 calc R . .
H10C H 0.3497 -0.1499 0.8723 0.139 Uiso 1 1 calc R . .
C11 C 0.3074(7) 0.2984(6) 0.6367(6) 0.0422(15) Uani 1 1 d . . .
C12 C 0.1122(7) 0.4285(6) 0.6222(6) 0.0476(16) Uani 1 1 d . . .
H12 H 0.0253 0.4732 0.6438 0.057 Uiso 1 1 calc R . .
C13 C 0.1875(7) 0.4298(6) 0.5144(6) 0.0481(16) Uani 1 1 d . . .
H13 H 0.1637 0.4756 0.4462 0.058 Uiso 1 1 calc R . .
C14 C 0.4217(7) 0.3294(6) 0.4246(5) 0.0463(16) Uani 1 1 d . . .
H14A H 0.3803 0.3249 0.3659 0.056 Uiso 1 1 calc R . .
H14B H 0.4749 0.2498 0.4490 0.056 Uiso 1 1 calc R . .
C15 C 0.5225(7) 0.4373(6) 0.3739(6) 0.0488(17) Uani 1 1 d . . .
H15A H 0.4678 0.5171 0.3542 0.059 Uiso 1 1 calc R . .
H15B H 0.5674 0.4387 0.4317 0.059 Uiso 1 1 calc R . .
C16 C 0.7581(7) 0.3578(6) 0.2713(5) 0.0429(15) Uani 1 1 d . . .
C17 C 0.7385(8) 0.4332(7) 0.0908(6) 0.0563(19) Uani 1 1 d . . .
H17 H 0.7611 0.4499 0.0105 0.068 Uiso 1 1 calc R . .
C18 C 0.6180(8) 0.4717(6) 0.1591(6) 0.0515(17) Uani 1 1 d . . .
H18 H 0.5405 0.5207 0.1366 0.062 Uiso 1 1 calc R . .
C19 C 0.1361(8) 0.3200(8) 0.8212(5) 0.061(2) Uani 1 1 d . . .
H19A H 0.2052 0.2626 0.8547 0.091 Uiso 1 1 calc R . .
H19B H 0.0454 0.2814 0.8497 0.091 Uiso 1 1 calc R . .
H19C H 0.1247 0.3965 0.8425 0.091 Uiso 1 1 calc R . .
C20 C 0.9646(8) 0.3042(9) 0.1203(7) 0.076(2) Uani 1 1 d . . .
H20A H 1.0193 0.3611 0.0499 0.114 Uiso 1 1 calc R . .
H20B H 0.9531 0.2280 0.1054 0.114 Uiso 1 1 calc R . .
H20C H 1.0143 0.2838 0.1788 0.114 Uiso 1 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
Ag1 0.0549(3) 0.0596(3) 0.0383(3) -0.0152(2) -0.0168(2) 0.0005(3)
Ag2 0.0517(3) 0.0609(4) 0.0569(4) -0.0030(3) -0.0274(3) -0.0080(3)
N1 0.041(3) 0.051(3) 0.044(3) -0.019(3) -0.009(3) -0.007(3)
N2 0.041(3) 0.042(3) 0.041(3) -0.012(2) -0.011(3) -0.009(3)
N3 0.041(3) 0.046(3) 0.034(3) -0.011(2) -0.012(2) -0.005(3)
N4 0.059(4) 0.056(4) 0.055(4) -0.017(3) -0.012(3) -0.013(3)
N5 0.042(3) 0.049(3) 0.036(3) -0.013(2) -0.006(3) -0.011(3)
N6 0.042(3) 0.049(3) 0.036(3) -0.014(2) -0.010(2) -0.009(3)
N7 0.043(3) 0.050(3) 0.032(3) -0.014(2) -0.007(2) -0.007(3)
N8 0.052(3) 0.065(4) 0.029(3) -0.014(3) -0.006(3) -0.013(3)
Cl1 0.115(2) 0.0813(19) 0.0561(17) 0.0060(14) -0.0579(17) -0.0328(18)
Cl2 0.0429(14) 0.0545(15) 0.101(2) -0.0030(15) -0.0095(15) 0.0168(13)
Cl3 0.0575(10) 0.0708(11) 0.0361(9) -0.0229(8) -0.0195(8) 0.0128(9)
C1 0.050(4) 0.041(3) 0.032(3) -0.010(3) -0.011(3) -0.008(3)
C2 0.038(4) 0.068(5) 0.052(4) -0.023(4) -0.013(3) -0.006(3)
C3 0.053(4) 0.061(4) 0.050(4) -0.012(4) -0.026(4) -0.013(4)
C4 0.049(4) 0.045(4) 0.053(4) -0.023(3) -0.019(3) 0.003(3)
C5 0.052(4) 0.056(4) 0.040(4) -0.020(3) -0.011(3) -0.004(3)
C6 0.047(4) 0.048(4) 0.039(4) -0.016(3) -0.011(3) -0.004(3)
C7 0.074(5) 0.049(4) 0.067(5) -0.003(4) -0.012(5) 0.001(4)
C8 0.057(5) 0.057(4) 0.056(5) -0.003(4) -0.024(4) 0.008(4)
C9 0.055(4) 0.066(5) 0.054(5) -0.029(4) -0.004(4) -0.005(4)
C10 0.104(7) 0.083(6) 0.093(7) -0.030(5) -0.007(6) -0.053(6)
C11 0.046(4) 0.038(3) 0.046(4) -0.009(3) -0.018(3) -0.009(3)
C12 0.034(3) 0.060(4) 0.052(4) -0.021(3) -0.014(3) 0.001(3)
C13 0.046(4) 0.056(4) 0.045(4) -0.010(3) -0.022(3) -0.005(3)
C14 0.048(4) 0.055(4) 0.042(4) -0.025(3) -0.009(3) -0.003(3)
C15 0.046(4) 0.054(4) 0.049(4) -0.026(3) -0.005(3) -0.004(3)
C16 0.047(4) 0.050(4) 0.033(4) -0.016(3) -0.006(3) -0.009(3)
C17 0.074(5) 0.069(5) 0.032(4) -0.012(3) -0.016(4) -0.025(4)
C18 0.058(4) 0.052(4) 0.049(4) -0.013(3) -0.019(4) -0.009(4)
C19 0.067(5) 0.081(5) 0.033(4) -0.018(4) -0.003(4) -0.023(4)
C20 0.056(5) 0.111(7) 0.055(5) -0.036(5) 0.002(4) 0.005(5)

_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
Ag1 C1 2.074(6) . ?
Ag1 C16 2.089(6) . ?
Ag2 C11 2.071(6) . ?
Ag2 C6 2.098(6) . ?
N1 C1 1.347(8) . ?
N1 C2 1.358(8) . ?
N1 C9 1.441(8) . ?
N2 C1 1.349(7) . ?
N2 C3 1.368(8) . ?
N2 C4 1.470(8) . ?
N3 C6 1.322(8) . ?
N3 C8 1.403(8) . ?
N3 C5 1.453(8) . ?
N4 C7 1.343(9) . ?
N4 C6 1.352(8) . ?
N4 C10 1.469(9) . ?
N5 C11 1.345(8) . ?
N5 C12 1.357(8) . ?
N5 C19 1.456(8) . ?
N6 C11 1.356(8) . ?
N6 C13 1.381(8) . ?
N6 C14 1.449(8) . ?
N7 C16 1.332(8) . ?
N7 C18 1.384(8) . ?
N7 C15 1.449(8) . ?
N8 C16 1.324(8) . ?
N8 C17 1.375(8) . ?
N8 C20 1.463(9) . ?
C2 C3 1.345(9) . ?
C4 C5 1.500(9) . ?
C7 C8 1.325(11) . ?
C12 C13 1.330(9) . ?
C14 C15 1.519(9) . ?
C17 C18 1.333(10) . ?

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 Ag1 C16 173.8(2) . . ?
C11 Ag2 C6 170.6(3) . . ?
C1 N1 C2 111.0(5) . . ?
C1 N1 C9 124.6(6) . . ?
C2 N1 C9 124.4(6) . . ?
C1 N2 C3 110.4(5) . . ?
C1 N2 C4 123.1(5) . . ?
C3 N2 C4 125.9(5) . . ?
C6 N3 C8 110.7(6) . . ?
C6 N3 C5 124.4(5) . . ?
C8 N3 C5 124.9(6) . . ?
C7 N4 C6 111.6(6) . . ?
C7 N4 C10 125.1(7) . . ?
C6 N4 C10 123.3(7) . . ?
C11 N5 C12 111.9(5) . . ?
C11 N5 C19 124.2(6) . . ?
C12 N5 C19 123.8(6) . . ?
C11 N6 C13 110.7(5) . . ?
C11 N6 C14 125.3(6) . . ?
C13 N6 C14 123.9(5) . . ?
C16 N7 C18 111.5(5) . . ?
C16 N7 C15 124.6(5) . . ?
C18 N7 C15 123.9(6) . . ?
C16 N8 C17 110.9(6) . . ?
C16 N8 C20 124.2(6) . . ?
C17 N8 C20 124.9(6) . . ?
N1 C1 N2 104.8(5) . . ?
N1 C1 Ag1 123.2(4) . . ?
N2 C1 Ag1 131.9(5) . . ?
C3 C2 N1 106.9(6) . . ?
C2 C3 N2 106.9(6) . . ?
N2 C4 C5 114.5(5) . . ?
N3 C5 C4 114.0(5) . . ?
N3 C6 N4 104.4(6) . . ?
N3 C6 Ag2 130.3(5) . . ?
N4 C6 Ag2 125.3(5) . . ?
C8 C7 N4 107.6(7) . . ?
C7 C8 N3 105.7(6) . . ?
N5 C11 N6 103.6(5) . . ?
N5 C11 Ag2 126.3(5) . . ?
N6 C11 Ag2 129.7(5) . . ?
C13 C12 N5 107.1(6) . . ?
C12 C13 N6 106.6(6) . . ?
N6 C14 C15 109.7(5) . . ?
N7 C15 C14 111.0(5) . . ?
N8 C16 N7 105.0(5) . . ?
N8 C16 Ag1 125.9(5) . . ?
N7 C16 Ag1 128.9(4) . . ?
C18 C17 N8 107.3(6) . . ?
C17 C18 N7 105.3(6) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.963
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.136

# Attachment '2.cif'

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 736324'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H16 Ag2 Br4 N4'
_chemical_formula_weight         727.65

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.137(6)
_cell_length_b                   12.530(8)
_cell_length_c                   8.258(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.827(7)
_cell_angle_gamma                90.00
_cell_volume                     914.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    782
_cell_measurement_theta_min      2.822
_cell_measurement_theta_max      24.823

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_exptl_absorpt_coefficient_mu    10.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2922
_exptl_absorpt_correction_T_max  0.4092
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        10.83
_diffrn_reflns_number            4327
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         27.18
_reflns_number_total             1978
_reflns_number_gt                1408
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of 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^)+(0.0423P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1978
_refine_ls_number_parameters     96
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_restrained_S_all      0.861
_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
Br1 Br 1.20738(6) 0.57031(5) 0.57145(8) 0.04701(19) Uani 1 1 d . . .
Ag2 Ag 0.91252(6) 0.62774(4) 0.47541(6) 0.05170(18) Uani 1 1 d . . .
Br2 Br 0.82564(7) 0.76302(5) 0.68506(7) 0.04290(18) Uani 1 1 d . . .
N3 N 0.1895(5) 0.9366(4) 0.5641(5) 0.0355(11) Uani 1 1 d . . .
N4 N 0.3728(5) 0.8557(4) 0.7395(6) 0.0400(11) Uani 1 1 d . . .
C3 C 0.0402(6) 0.9609(5) 0.4567(6) 0.0367(13) Uani 1 1 d . . .
H3A H -0.0187 0.8958 0.4317 0.044 Uiso 1 1 calc R . .
H3B H 0.0502 0.9911 0.3520 0.044 Uiso 1 1 calc R . .
C4 C 0.2291(7) 0.8512(5) 0.6617(7) 0.0384(14) Uani 1 1 d . . .
H4 H 0.171(5) 0.798(4) 0.673(5) 0.019(13) Uiso 1 1 d . . .
C5 C 0.3162(7) 0.9996(5) 0.5875(9) 0.064(2) Uani 1 1 d . . .
H5 H 0.3226 1.0653 0.5372 0.077 Uiso 1 1 calc R . .
C6 C 0.4286(7) 0.9492(6) 0.6962(9) 0.0609(19) Uani 1 1 d . . .
H6 H 0.5275 0.9736 0.7353 0.073 Uiso 1 1 calc R . .
C7 C 0.4568(7) 0.7792(6) 0.8586(8) 0.0616(19) Uani 1 1 d . . .
H7A H 0.4786 0.8092 0.9692 0.092 Uiso 1 1 calc R . .
H7B H 0.5499 0.7622 0.8309 0.092 Uiso 1 1 calc R . .
H7C H 0.3977 0.7155 0.8549 0.092 Uiso 1 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
Br1 0.0347(3) 0.0406(4) 0.0645(4) 0.0066(3) 0.0104(3) 0.0009(3)
Ag2 0.0537(3) 0.0474(3) 0.0508(3) -0.0004(2) 0.0075(2) 0.0069(2)
Br2 0.0522(4) 0.0438(4) 0.0319(3) -0.0041(2) 0.0093(2) 0.0031(3)
N3 0.027(2) 0.042(3) 0.037(2) 0.000(2) 0.0068(19) -0.001(2)
N4 0.030(3) 0.047(3) 0.041(3) 0.004(2) 0.006(2) 0.007(2)
C3 0.031(3) 0.043(3) 0.031(3) -0.003(2) 0.000(2) -0.003(3)
C4 0.037(3) 0.034(3) 0.044(3) 0.002(3) 0.010(3) -0.003(3)
C5 0.035(4) 0.052(4) 0.096(5) 0.032(4) 0.000(3) -0.016(3)
C6 0.025(3) 0.067(5) 0.082(5) 0.014(4) 0.000(3) -0.012(3)
C7 0.049(4) 0.075(5) 0.057(4) 0.020(4) 0.007(3) 0.022(4)

_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
Br1 Ag2 2.7002(16) 3_766 ?
Br1 Ag2 2.7041(17) . ?
Ag2 Br2 2.6840(13) . ?
Ag2 Br2 2.6980(15) 4_575 ?
Ag2 Br1 2.7002(16) 3_766 ?
Br2 Ag2 2.6980(15) 4_576 ?
N3 C4 1.333(7) . ?
N3 C5 1.373(7) . ?
N3 C3 1.457(6) . ?
N4 C4 1.307(7) . ?
N4 C6 1.361(8) . ?
N4 C7 1.445(7) . ?
C3 C3 1.510(10) 3_576 ?
C5 C6 1.338(8) . ?

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
Ag2 Br1 Ag2 82.26(4) 3_766 . ?
Br2 Ag2 Br2 100.64(5) . 4_575 ?
Br2 Ag2 Br1 119.78(4) . 3_766 ?
Br2 Ag2 Br1 108.82(4) 4_575 3_766 ?
Br2 Ag2 Br1 114.57(3) . . ?
Br2 Ag2 Br1 116.12(3) 4_575 . ?
Br1 Ag2 Br1 97.74(4) 3_766 . ?
Ag2 Br2 Ag2 145.62(4) . 4_576 ?
C4 N3 C5 106.7(5) . . ?
C4 N3 C3 127.0(5) . . ?
C5 N3 C3 126.2(5) . . ?
C4 N4 C6 107.7(5) . . ?
C4 N4 C7 126.7(5) . . ?
C6 N4 C7 125.4(5) . . ?
N3 C3 C3 109.9(5) . 3_576 ?
N4 C4 N3 110.2(5) . . ?
C6 C5 N3 107.3(5) . . ?
C5 C6 N4 107.9(5) . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        27.18
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.662
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.158

# Attachment '3.cif'

data_complex3
_database_code_depnum_ccdc_archive 'CCDC 736325'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H46 Cl8 N4 Ru2'
_chemical_formula_weight         972.47

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'
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           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                   7.155(4)
_cell_length_b                   13.226(7)
_cell_length_c                   20.630(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.556(7)
_cell_angle_gamma                90.00
_cell_volume                     1951.5(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    986
_cell_measurement_theta_min      2.504
_cell_measurement_theta_max      26.802

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7739
_exptl_absorpt_correction_T_max  0.8231
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        5.73
_diffrn_reflns_number            9374
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         27.27
_reflns_number_total             4246
_reflns_number_gt                2965
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of 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^)+(0.0394P)^2^+0.0000P] 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_number_reflns         4246
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.918
_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 0.47129(3) 0.943803(19) 0.192008(11) 0.03579(9) Uani 1 1 d . . .
Cl1 Cl 0.75280(11) 0.95052(7) 0.13080(4) 0.0524(2) Uani 1 1 d . . .
Cl2 Cl 0.55551(13) 0.76798(6) 0.20962(4) 0.0535(2) Uani 1 1 d . . .
N1 N 0.1784(3) 0.83191(19) 0.10784(12) 0.0410(6) Uani 1 1 d . . .
N2 N 0.3156(3) 0.93955(18) 0.04952(11) 0.0364(6) Uani 1 1 d . . .
C1 C 0.3161(4) 0.9010(2) 0.11041(13) 0.0347(7) Uani 1 1 d . . .
C2 C 0.0954(4) 0.8274(3) 0.04727(16) 0.0493(8) Uani 1 1 d . . .
H2 H -0.0027 0.7853 0.0342 0.059 Uiso 1 1 calc R . .
C3 C 0.1815(4) 0.8944(3) 0.01090(15) 0.0468(8) Uani 1 1 d . . .
H3 H 0.1557 0.9082 -0.0326 0.056 Uiso 1 1 calc R . .
C4 C 0.1101(4) 0.7702(3) 0.16119(15) 0.0527(9) Uani 1 1 d . . .
H4A H 0.1936 0.7767 0.1982 0.079 Uiso 1 1 calc R . .
H4B H 0.1042 0.7006 0.1480 0.079 Uiso 1 1 calc R . .
H4C H -0.0124 0.7928 0.1724 0.079 Uiso 1 1 calc R . .
C5 C 0.4340(4) 1.0206(2) 0.02480(13) 0.0356(7) Uani 1 1 d . . .
H5A H 0.5054 1.0508 0.0604 0.043 Uiso 1 1 calc R . .
H5B H 0.3560 1.0728 0.0050 0.043 Uiso 1 1 calc R . .
C6 C 0.5128(5) 0.9734(3) 0.29852(14) 0.0497(9) Uani 1 1 d . . .
C7 C 0.5943(5) 1.0509(3) 0.26416(17) 0.0586(10) Uani 1 1 d . . .
H7 H 0.7176 1.0692 0.2735 0.070 Uiso 1 1 calc R . .
C8 C 0.4903(6) 1.1026(3) 0.21469(18) 0.0594(10) Uani 1 1 d . . .
H8 H 0.5496 1.1523 0.1909 0.071 Uiso 1 1 calc R . .
C9 C 0.3024(5) 1.0815(3) 0.20040(16) 0.0527(9) Uani 1 1 d . . .
C10 C 0.2217(5) 1.0025(3) 0.23542(15) 0.0506(9) Uani 1 1 d . . .
H10 H 0.0969 0.9860 0.2275 0.061 Uiso 1 1 calc R . .
C11 C 0.3255(5) 0.9487(3) 0.28172(15) 0.0473(8) Uani 1 1 d . . .
H11 H 0.2696 0.8945 0.3024 0.057 Uiso 1 1 calc R . .
C12 C 0.6165(5) 0.9115(3) 0.34911(16) 0.0663(11) Uani 1 1 d . . .
H12 H 0.5629 0.8433 0.3479 0.080 Uiso 1 1 calc R . .
C13 C 0.5781(7) 0.9560(4) 0.41605(18) 0.108(2) Uani 1 1 d . . .
H13A H 0.6286 1.0231 0.4189 0.162 Uiso 1 1 calc R . .
H13B H 0.6360 0.9143 0.4490 0.162 Uiso 1 1 calc R . .
H13C H 0.4456 0.9583 0.4222 0.162 Uiso 1 1 calc R . .
C14 C 0.8239(6) 0.9010(4) 0.3387(2) 0.0957(16) Uani 1 1 d . . .
H14A H 0.8436 0.8707 0.2972 0.144 Uiso 1 1 calc R . .
H14B H 0.8786 0.8591 0.3721 0.144 Uiso 1 1 calc R . .
H14C H 0.8813 0.9666 0.3402 0.144 Uiso 1 1 calc R . .
C15 C 0.1914(6) 1.1396(3) 0.15098(18) 0.0849(14) Uani 1 1 d . . .
H15A H 0.1146 1.1882 0.1723 0.127 Uiso 1 1 calc R . .
H15B H 0.1135 1.0941 0.1261 0.127 Uiso 1 1 calc R . .
H15C H 0.2746 1.1741 0.1227 0.127 Uiso 1 1 calc R . .
C16 C 0.5443(7) 0.6958(3) 0.0497(2) 0.1026(17) Uani 1 1 d . . .
H16A H 0.4695 0.7565 0.0444 0.123 Uiso 1 1 calc R . .
H16B H 0.6263 0.7054 0.0874 0.123 Uiso 1 1 calc R . .
Cl3 Cl 0.6765(2) 0.68221(11) -0.01588(6) 0.1054(4) Uani 1 1 d . . .
Cl4 Cl 0.3964(2) 0.59533(11) 0.06460(7) 0.1040(4) Uani 1 1 d . . .

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 0.03717(15) 0.03878(15) 0.03175(14) 0.00088(11) 0.00719(9) 0.00193(12)
Cl1 0.0360(4) 0.0788(6) 0.0430(4) 0.0089(4) 0.0082(3) 0.0092(4)
Cl2 0.0634(6) 0.0456(5) 0.0512(5) 0.0048(4) -0.0031(4) 0.0102(4)
N1 0.0376(15) 0.0436(16) 0.0421(15) 0.0074(12) 0.0062(11) -0.0025(12)
N2 0.0341(13) 0.0422(15) 0.0332(13) 0.0022(11) 0.0044(10) 0.0015(11)
C1 0.0348(16) 0.0344(16) 0.0354(16) 0.0032(13) 0.0111(13) 0.0068(13)
C2 0.0378(18) 0.060(2) 0.050(2) 0.0017(17) -0.0016(15) -0.0095(16)
C3 0.045(2) 0.057(2) 0.0385(18) 0.0021(16) -0.0024(15) -0.0032(17)
C4 0.046(2) 0.054(2) 0.059(2) 0.0179(17) 0.0062(16) -0.0094(16)
C5 0.0376(17) 0.0363(16) 0.0331(16) 0.0048(13) 0.0045(12) 0.0002(13)
C6 0.051(2) 0.065(2) 0.0342(18) -0.0117(15) 0.0067(15) -0.0017(17)
C7 0.059(2) 0.064(2) 0.053(2) -0.0260(19) 0.0126(17) -0.017(2)
C8 0.092(3) 0.037(2) 0.051(2) -0.0106(17) 0.028(2) -0.0075(19)
C9 0.065(2) 0.049(2) 0.045(2) -0.0045(16) 0.0144(17) 0.0201(18)
C10 0.0437(19) 0.063(2) 0.046(2) -0.0077(17) 0.0121(15) 0.0123(17)
C11 0.051(2) 0.056(2) 0.0360(17) -0.0005(16) 0.0145(14) -0.0028(17)
C12 0.059(2) 0.097(3) 0.042(2) -0.0014(19) -0.0063(18) -0.001(2)
C13 0.093(4) 0.190(6) 0.040(2) -0.007(3) -0.006(2) 0.020(4)
C14 0.073(3) 0.146(5) 0.068(3) -0.015(3) -0.013(2) 0.022(3)
C15 0.111(4) 0.075(3) 0.070(3) 0.008(2) 0.020(2) 0.051(3)
C16 0.118(4) 0.067(3) 0.124(4) -0.030(3) 0.041(3) -0.015(3)
Cl3 0.1202(10) 0.1019(10) 0.0950(9) -0.0198(7) 0.0168(8) -0.0253(8)
Cl4 0.1024(10) 0.0843(9) 0.1258(11) -0.0015(8) 0.0118(8) -0.0128(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 C1 2.070(3) . ?
Ru1 C11 2.150(3) . ?
Ru1 C8 2.155(4) . ?
Ru1 C10 2.163(3) . ?
Ru1 C9 2.195(3) . ?
Ru1 C7 2.219(3) . ?
Ru1 C6 2.244(3) . ?
Ru1 Cl1 2.4077(12) . ?
Ru1 Cl2 2.4271(14) . ?
N1 C1 1.344(4) . ?
N1 C2 1.370(4) . ?
N1 C4 1.465(3) . ?
N2 C1 1.356(3) . ?
N2 C3 1.368(4) . ?
N2 C5 1.467(4) . ?
C2 C3 1.324(4) . ?
C5 C5 1.513(5) 3_675 ?
C6 C7 1.385(5) . ?
C6 C11 1.413(5) . ?
C6 C12 1.506(5) . ?
C7 C8 1.422(5) . ?
C8 C9 1.396(5) . ?
C9 C10 1.403(5) . ?
C9 C15 1.489(5) . ?
C10 C11 1.390(5) . ?
C12 C14 1.512(5) . ?
C12 C13 1.533(5) . ?
C16 Cl3 1.682(4) . ?
C16 Cl4 1.731(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C11 116.50(12) . . ?
C1 Ru1 C8 118.18(14) . . ?
C11 Ru1 C8 79.22(13) . . ?
C1 Ru1 C10 90.25(12) . . ?
C11 Ru1 C10 37.60(12) . . ?
C8 Ru1 C10 66.92(14) . . ?
C1 Ru1 C9 90.39(13) . . ?
C11 Ru1 C9 68.04(12) . . ?
C8 Ru1 C9 37.43(14) . . ?
C10 Ru1 C9 37.55(13) . . ?
C1 Ru1 C7 156.08(14) . . ?
C11 Ru1 C7 66.19(13) . . ?
C8 Ru1 C7 37.90(14) . . ?
C10 Ru1 C7 79.05(14) . . ?
C9 Ru1 C7 68.08(15) . . ?
C1 Ru1 C6 153.87(12) . . ?
C11 Ru1 C6 37.44(12) . . ?
C8 Ru1 C6 67.15(14) . . ?
C10 Ru1 C6 67.71(12) . . ?
C9 Ru1 C6 80.60(13) . . ?
C7 Ru1 C6 36.14(12) . . ?
C1 Ru1 Cl1 91.23(8) . . ?
C11 Ru1 Cl1 151.97(10) . . ?
C8 Ru1 Cl1 91.68(10) . . ?
C10 Ru1 Cl1 156.27(10) . . ?
C9 Ru1 Cl1 118.74(10) . . ?
C7 Ru1 Cl1 90.35(10) . . ?
C6 Ru1 Cl1 114.64(9) . . ?
C1 Ru1 Cl2 89.15(8) . . ?
C11 Ru1 Cl2 91.39(9) . . ?
C8 Ru1 Cl2 152.53(12) . . ?
C10 Ru1 Cl2 119.10(10) . . ?
C9 Ru1 Cl2 156.65(10) . . ?
C7 Ru1 Cl2 114.75(12) . . ?
C6 Ru1 Cl2 89.69(10) . . ?
Cl1 Ru1 Cl2 84.61(3) . . ?
C1 N1 C2 111.4(2) . . ?
C1 N1 C4 127.5(3) . . ?
C2 N1 C4 121.0(3) . . ?
C1 N2 C3 111.1(3) . . ?
C1 N2 C5 127.6(3) . . ?
C3 N2 C5 121.3(2) . . ?
N1 C1 N2 103.6(2) . . ?
N1 C1 Ru1 126.5(2) . . ?
N2 C1 Ru1 129.7(2) . . ?
C3 C2 N1 106.9(3) . . ?
C2 C3 N2 107.0(3) . . ?
N2 C5 C5 110.4(3) . 3_675 ?
C7 C6 C11 117.1(3) . . ?
C7 C6 C12 123.4(3) . . ?
C11 C6 C12 119.4(3) . . ?
C7 C6 Ru1 70.98(19) . . ?
C11 C6 Ru1 67.69(17) . . ?
C12 C6 Ru1 129.3(2) . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 Ru1 72.9(2) . . ?
C8 C7 Ru1 68.6(2) . . ?
C9 C8 C7 122.5(3) . . ?
C9 C8 Ru1 72.8(2) . . ?
C7 C8 Ru1 73.5(2) . . ?
C8 C9 C10 116.6(3) . . ?
C8 C9 C15 122.3(4) . . ?
C10 C9 C15 121.2(4) . . ?
C8 C9 Ru1 69.73(19) . . ?
C10 C9 Ru1 70.02(19) . . ?
C15 C9 Ru1 131.2(2) . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 Ru1 70.68(18) . . ?
C9 C10 Ru1 72.44(19) . . ?
C10 C11 C6 122.4(3) . . ?
C10 C11 Ru1 71.72(17) . . ?
C6 C11 Ru1 74.87(17) . . ?
C6 C12 C14 114.7(3) . . ?
C6 C12 C13 108.6(3) . . ?
C14 C12 C13 111.3(3) . . ?
Cl3 C16 Cl4 114.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        27.27
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.073

# Attachment '4.cif'

data_complex4
_database_code_depnum_ccdc_archive 'CCDC 736326'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H66 B20 Cl4 N4 Ru2 S4'
_chemical_formula_weight         1243.31

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'
S S 0.1246 0.1234 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.917(2)
_cell_length_b                   11.832(2)
_cell_length_c                   11.884(2)
_cell_angle_alpha                85.27(3)
_cell_angle_beta                 85.06(3)
_cell_angle_gamma                69.45(3)
_cell_volume                     1429.8(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1002
_cell_measurement_theta_min      2.454
_cell_measurement_theta_max      18.492

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             630
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8775
_exptl_absorpt_correction_T_max  0.9159
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        4.07
_diffrn_reflns_number            6062
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.1043
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4970
_reflns_number_gt                3293
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of 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^)+(0.0738P)^2^+0.0000P] 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_number_reflns         4970
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1456
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_restrained_S_all      0.933
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.82307(5) 0.82082(4) 0.65678(4) 0.03735(19) Uani 1 1 d . . .
S1 S 1.04241(16) 0.75893(15) 0.57266(13) 0.0449(4) Uani 1 1 d . . .
S2 S 0.91506(15) 0.80673(15) 0.83424(13) 0.0433(4) Uani 1 1 d . . .
N1 N 0.7749(5) 0.5997(4) 0.7796(4) 0.0414(12) Uani 1 1 d . . .
N2 N 0.8687(5) 0.5506(5) 0.6157(4) 0.0433(13) Uani 1 1 d . . .
B3 B 1.1748(8) 0.8216(7) 0.7529(7) 0.050(2) Uani 1 1 d . . .
H3 H 1.1314 0.9185 0.7288 0.060 Uiso 1 1 calc R . .
B4 B 1.3060(8) 0.7213(8) 0.6700(8) 0.058(2) Uani 1 1 d . . .
H4 H 1.3493 0.7530 0.5923 0.070 Uiso 1 1 calc R . .
B5 B 1.2835(8) 0.5788(8) 0.6808(7) 0.058(2) Uani 1 1 d . . .
H5 H 1.3103 0.5188 0.6098 0.069 Uiso 1 1 calc R . .
B6 B 1.1473(7) 0.5876(6) 0.7721(6) 0.0459(19) Uani 1 1 d . . .
H6 H 1.0861 0.5331 0.7611 0.055 Uiso 1 1 calc R . .
B7 B 1.1721(8) 0.6223(8) 0.9062(7) 0.055(2) Uani 1 1 d . . .
H7 H 1.1266 0.5904 0.9825 0.067 Uiso 1 1 calc R . .
B8 B 1.1902(9) 0.7663(8) 0.8957(7) 0.063(2) Uani 1 1 d . . .
H8 H 1.1571 0.8281 0.9651 0.076 Uiso 1 1 calc R . .
B9 B 1.3335(8) 0.7552(8) 0.8063(8) 0.063(2) Uani 1 1 d . . .
H9 H 1.3950 0.8091 0.8182 0.075 Uiso 1 1 calc R . .
B10 B 1.4011(8) 0.6062(8) 0.7611(8) 0.064(2) Uani 1 1 d . . .
H10 H 1.5073 0.5631 0.7427 0.077 Uiso 1 1 calc R . .
B11 B 1.3044(9) 0.5244(8) 0.8237(7) 0.066(3) Uani 1 1 d . . .
H11 H 1.3488 0.4273 0.8468 0.080 Uiso 1 1 calc R . .
B12 B 1.3320(8) 0.6317(8) 0.9027(8) 0.062(2) Uani 1 1 d . . .
H12 H 1.3918 0.6055 0.9769 0.075 Uiso 1 1 calc R . .
C1 C 1.1522(6) 0.7098(6) 0.6832(5) 0.0436(15) Uani 1 1 d . . .
C2 C 1.0893(6) 0.7337(5) 0.8149(5) 0.0420(15) Uani 1 1 d . . .
C3 C 0.8272(6) 0.6445(5) 0.6850(5) 0.0370(14) Uani 1 1 d . . .
C4 C 0.7866(7) 0.4822(6) 0.7673(6) 0.0508(17) Uani 1 1 d . . .
H4A H 0.7599 0.4325 0.8210 0.061 Uiso 1 1 calc R . .
C5 C 0.8422(7) 0.4521(6) 0.6666(6) 0.0558(19) Uani 1 1 d . . .
H5A H 0.8603 0.3780 0.6353 0.067 Uiso 1 1 calc R . .
C6 C 0.7102(6) 0.6607(6) 0.8814(5) 0.0502(17) Uani 1 1 d . . .
H6A H 0.7744 0.6517 0.9351 0.075 Uiso 1 1 calc R . .
H6B H 0.6473 0.6256 0.9138 0.075 Uiso 1 1 calc R . .
H6C H 0.6665 0.7451 0.8624 0.075 Uiso 1 1 calc R . .
C7 C 0.9285(6) 0.5476(6) 0.5017(5) 0.0506(17) Uani 1 1 d . . .
H7A H 0.9311 0.6270 0.4770 0.061 Uiso 1 1 calc R . .
H7B H 0.8765 0.5262 0.4506 0.061 Uiso 1 1 calc R . .
C8 C 0.6680(7) 0.8644(6) 0.5330(6) 0.0549(18) Uani 1 1 d . . .
C9 C 0.6114(6) 0.8803(6) 0.6439(7) 0.0568(19) Uani 1 1 d . . .
H9A H 0.5555 0.8387 0.6700 0.068 Uiso 1 1 calc R . .
C10 C 0.6354(6) 0.9556(6) 0.7161(6) 0.0551(19) Uani 1 1 d . . .
H10A H 0.5980 0.9613 0.7897 0.066 Uiso 1 1 calc R . .
C11 C 0.7179(6) 1.0250(6) 0.6777(6) 0.0497(17) Uani 1 1 d . . .
C12 C 0.7762(7) 1.0094(6) 0.5692(6) 0.0513(18) Uani 1 1 d . . .
H12A H 0.8297 1.0529 0.5415 0.062 Uiso 1 1 calc R . .
C13 C 0.7539(7) 0.9264(6) 0.4998(6) 0.0534(18) Uani 1 1 d . . .
H13 H 0.7987 0.9130 0.4292 0.064 Uiso 1 1 calc R . .
C14 C 0.6340(8) 0.7861(8) 0.4565(7) 0.086(3) Uani 1 1 d . . .
H14A H 0.5473 0.8274 0.4317 0.129 Uiso 1 1 calc R . .
H14B H 0.6373 0.7116 0.4970 0.129 Uiso 1 1 calc R . .
H14C H 0.6957 0.7695 0.3921 0.129 Uiso 1 1 calc R . .
C15 C 0.7347(7) 1.1105(6) 0.7603(7) 0.066(2) Uani 1 1 d . . .
H15 H 0.7384 1.0714 0.8365 0.080 Uiso 1 1 calc R . .
C16 C 0.8546(9) 1.1388(8) 0.7351(8) 0.092(3) Uani 1 1 d . . .
H16A H 0.8513 1.1805 0.6620 0.137 Uiso 1 1 calc R . .
H16B H 0.9290 1.0653 0.7353 0.137 Uiso 1 1 calc R . .
H16C H 0.8621 1.1893 0.7915 0.137 Uiso 1 1 calc R . .
C17 C 0.6132(9) 1.2239(8) 0.7584(10) 0.127(5) Uani 1 1 d . . .
H17A H 0.6168 1.2759 0.8150 0.191 Uiso 1 1 calc R . .
H17B H 0.5365 1.2019 0.7739 0.191 Uiso 1 1 calc R . .
H17C H 0.6096 1.2655 0.6852 0.191 Uiso 1 1 calc R . .
C18 C 0.8029(11) 0.8929(10) 0.1159(9) 0.116(4) Uani 1 1 d . . .
H18A H 0.7983 0.9534 0.1681 0.139 Uiso 1 1 calc R . .
H18B H 0.8611 0.9007 0.0517 0.139 Uiso 1 1 calc R . .
Cl1 Cl 0.8688(4) 0.7528(4) 0.1816(3) 0.1717(15) Uani 1 1 d . . .
Cl2 Cl 0.6503(3) 0.9228(4) 0.0698(3) 0.1564(14) Uani 1 1 d . . .

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 0.0402(3) 0.0363(3) 0.0360(3) 0.0029(2) -0.0040(2) -0.0144(2)
S1 0.0459(10) 0.0519(10) 0.0359(9) 0.0000(7) 0.0000(7) -0.0169(8)
S2 0.0409(9) 0.0490(10) 0.0367(9) -0.0044(7) -0.0026(7) -0.0111(8)
N1 0.045(3) 0.039(3) 0.042(3) 0.004(2) -0.005(3) -0.019(2)
N2 0.048(3) 0.045(3) 0.037(3) -0.005(2) 0.006(3) -0.018(3)
B3 0.053(5) 0.046(5) 0.057(5) -0.005(4) -0.006(4) -0.025(4)
B4 0.048(5) 0.066(6) 0.066(6) -0.002(4) 0.000(4) -0.026(4)
B5 0.056(5) 0.051(5) 0.057(5) -0.004(4) 0.001(4) -0.010(4)
B6 0.046(5) 0.035(4) 0.048(5) 0.000(3) 0.003(4) -0.007(3)
B7 0.043(5) 0.062(6) 0.056(5) 0.005(4) -0.016(4) -0.010(4)
B8 0.070(6) 0.065(6) 0.050(5) -0.003(4) -0.016(5) -0.014(5)
B9 0.039(5) 0.077(6) 0.076(6) -0.009(5) -0.006(4) -0.024(4)
B10 0.035(5) 0.071(6) 0.078(6) -0.001(5) -0.007(4) -0.007(4)
B11 0.069(6) 0.054(6) 0.063(6) 0.006(4) -0.020(5) -0.003(5)
B12 0.042(5) 0.077(6) 0.065(6) 0.000(5) -0.016(4) -0.015(4)
C1 0.037(4) 0.049(4) 0.042(4) 0.000(3) -0.001(3) -0.014(3)
C2 0.042(4) 0.044(4) 0.040(4) 0.003(3) -0.003(3) -0.016(3)
C3 0.039(3) 0.039(4) 0.030(3) 0.005(3) -0.003(3) -0.012(3)
C4 0.065(5) 0.035(4) 0.056(4) 0.002(3) 0.000(4) -0.022(3)
C5 0.077(5) 0.032(4) 0.068(5) -0.010(3) 0.005(4) -0.032(4)
C6 0.057(4) 0.047(4) 0.046(4) -0.005(3) 0.011(3) -0.019(3)
C7 0.058(4) 0.052(4) 0.044(4) -0.006(3) 0.000(3) -0.022(3)
C8 0.051(4) 0.052(4) 0.065(5) 0.009(4) -0.026(4) -0.019(3)
C9 0.039(4) 0.054(5) 0.076(5) 0.014(4) -0.019(4) -0.015(3)
C10 0.045(4) 0.050(4) 0.054(4) 0.004(3) 0.004(3) 0.000(3)
C11 0.048(4) 0.037(4) 0.061(5) 0.001(3) -0.007(4) -0.010(3)
C12 0.057(4) 0.039(4) 0.058(5) 0.019(3) -0.017(4) -0.017(3)
C13 0.060(5) 0.053(4) 0.043(4) 0.013(3) -0.010(3) -0.016(4)
C14 0.085(6) 0.088(7) 0.089(6) -0.012(5) -0.040(5) -0.025(5)
C15 0.064(5) 0.041(4) 0.090(6) -0.004(4) -0.010(4) -0.012(4)
C16 0.097(7) 0.065(6) 0.118(8) -0.015(5) -0.005(6) -0.033(5)
C17 0.088(7) 0.059(6) 0.221(13) -0.066(7) -0.034(8) 0.010(5)
C18 0.144(10) 0.117(9) 0.111(8) -0.021(7) -0.004(7) -0.075(8)
Cl1 0.185(4) 0.159(3) 0.152(3) 0.026(3) -0.007(3) -0.044(3)
Cl2 0.101(2) 0.198(4) 0.149(3) -0.068(3) 0.016(2) -0.018(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 C3 2.071(6) . ?
Ru1 C9 2.182(7) . ?
Ru1 C13 2.193(6) . ?
Ru1 C10 2.209(6) . ?
Ru1 C8 2.233(6) . ?
Ru1 C12 2.287(6) . ?
Ru1 C11 2.306(6) . ?
Ru1 S2 2.3817(17) . ?
Ru1 S1 2.3972(19) . ?
S1 C1 1.776(6) . ?
S2 C2 1.795(6) . ?
N1 C3 1.369(7) . ?
N1 C4 1.370(7) . ?
N1 C6 1.457(7) . ?
N2 C3 1.361(7) . ?
N2 C5 1.378(8) . ?
N2 C7 1.449(8) . ?
B3 C2 1.713(10) . ?
B3 C1 1.716(10) . ?
B3 B8 1.768(11) . ?
B3 B9 1.781(11) . ?
B3 B4 1.784(11) . ?
B4 C1 1.725(10) . ?
B4 B10 1.750(12) . ?
B4 B9 1.775(12) . ?
B4 B5 1.780(12) . ?
B5 C1 1.702(10) . ?
B5 B6 1.742(11) . ?
B5 B11 1.771(12) . ?
B5 B10 1.795(12) . ?
B6 C2 1.723(9) . ?
B6 C1 1.733(9) . ?
B6 B7 1.744(11) . ?
B6 B11 1.756(11) . ?
B7 C2 1.681(10) . ?
B7 B8 1.775(13) . ?
B7 B11 1.777(12) . ?
B7 B12 1.784(12) . ?
B8 C2 1.681(11) . ?
B8 B9 1.784(12) . ?
B8 B12 1.791(12) . ?
B9 B10 1.765(13) . ?
B9 B12 1.784(13) . ?
B10 B11 1.751(13) . ?
B10 B12 1.788(12) . ?
B11 B12 1.760(13) . ?
C1 C2 1.660(8) . ?
C4 C5 1.312(9) . ?
C7 C7 1.572(12) 2_766 ?
C8 C13 1.394(9) . ?
C8 C9 1.405(10) . ?
C8 C14 1.503(10) . ?
C9 C10 1.388(10) . ?
C10 C11 1.442(10) . ?
C11 C12 1.386(9) . ?
C11 C15 1.532(10) . ?
C12 C13 1.429(9) . ?
C15 C16 1.462(11) . ?
C15 C17 1.520(10) . ?
C18 Cl2 1.706(10) . ?
C18 Cl1 1.709(11) . ?

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
C3 Ru1 C9 89.3(3) . . ?
C3 Ru1 C13 121.4(3) . . ?
C9 Ru1 C13 65.7(3) . . ?
C3 Ru1 C10 113.0(3) . . ?
C9 Ru1 C10 36.9(3) . . ?
C13 Ru1 C10 77.9(3) . . ?
C3 Ru1 C8 92.3(2) . . ?
C9 Ru1 C8 37.1(3) . . ?
C13 Ru1 C8 36.7(2) . . ?
C10 Ru1 C8 67.0(3) . . ?
C3 Ru1 C12 158.1(2) . . ?
C9 Ru1 C12 77.2(3) . . ?
C13 Ru1 C12 37.1(2) . . ?
C10 Ru1 C12 65.1(3) . . ?
C8 Ru1 C12 66.6(2) . . ?
C3 Ru1 C11 150.0(2) . . ?
C9 Ru1 C11 66.3(3) . . ?
C13 Ru1 C11 65.5(3) . . ?
C10 Ru1 C11 37.2(2) . . ?
C8 Ru1 C11 78.7(2) . . ?
C12 Ru1 C11 35.1(2) . . ?
C3 Ru1 S2 89.61(16) . . ?
C9 Ru1 S2 121.1(2) . . ?
C13 Ru1 S2 148.9(2) . . ?
C10 Ru1 S2 92.2(2) . . ?
C8 Ru1 S2 158.0(2) . . ?
C12 Ru1 S2 112.06(18) . . ?
C11 Ru1 S2 88.77(18) . . ?
C3 Ru1 S1 92.87(17) . . ?
C9 Ru1 S1 151.4(2) . . ?
C13 Ru1 S1 89.16(19) . . ?
C10 Ru1 S1 154.1(2) . . ?
C8 Ru1 S1 114.3(2) . . ?
C12 Ru1 S1 91.08(18) . . ?
C11 Ru1 S1 116.95(19) . . ?
S2 Ru1 S1 87.44(6) . . ?
C1 S1 Ru1 108.1(2) . . ?
C2 S2 Ru1 108.2(2) . . ?
C3 N1 C4 110.3(5) . . ?
C3 N1 C6 128.9(5) . . ?
C4 N1 C6 120.7(5) . . ?
C3 N2 C5 110.6(5) . . ?
C3 N2 C7 128.2(5) . . ?
C5 N2 C7 121.2(5) . . ?
C2 B3 C1 57.9(4) . . ?
C2 B3 B8 57.7(4) . . ?
C1 B3 B8 105.1(6) . . ?
C2 B3 B9 104.3(6) . . ?
C1 B3 B9 105.3(6) . . ?
B8 B3 B9 60.4(5) . . ?
C2 B3 B4 104.8(5) . . ?
C1 B3 B4 59.0(4) . . ?
B8 B3 B4 107.9(6) . . ?
B9 B3 B4 59.7(5) . . ?
C1 B4 B10 105.5(6) . . ?
C1 B4 B9 105.1(6) . . ?
B10 B4 B9 60.1(5) . . ?
C1 B4 B5 58.1(4) . . ?
B10 B4 B5 61.1(5) . . ?
B9 B4 B5 108.6(6) . . ?
C1 B4 B3 58.5(4) . . ?
B10 B4 B3 108.1(6) . . ?
B9 B4 B3 60.0(4) . . ?
B5 B4 B3 107.2(6) . . ?
C1 B5 B6 60.4(4) . . ?
C1 B5 B11 105.8(6) . . ?
B6 B5 B11 60.0(5) . . ?
C1 B5 B4 59.3(4) . . ?
B6 B5 B4 109.0(6) . . ?
B11 B5 B4 106.4(6) . . ?
C1 B5 B10 104.6(6) . . ?
B6 B5 B10 107.2(6) . . ?
B11 B5 B10 58.8(5) . . ?
B4 B5 B10 58.6(5) . . ?
C2 B6 C1 57.4(4) . . ?
C2 B6 B5 105.1(5) . . ?
C1 B6 B5 58.7(4) . . ?
C2 B6 B7 58.0(4) . . ?
C1 B6 B7 105.2(5) . . ?
B5 B6 B7 110.0(6) . . ?
C2 B6 B11 104.6(6) . . ?
C1 B6 B11 105.2(6) . . ?
B5 B6 B11 60.8(5) . . ?
B7 B6 B11 61.0(5) . . ?
C2 B7 B6 60.4(4) . . ?
C2 B7 B8 58.1(4) . . ?
B6 B7 B8 108.6(6) . . ?
C2 B7 B11 105.4(6) . . ?
B6 B7 B11 59.8(5) . . ?
B8 B7 B11 107.3(6) . . ?
C2 B7 B12 105.3(6) . . ?
B6 B7 B12 108.1(6) . . ?
B8 B7 B12 60.4(5) . . ?
B11 B7 B12 59.2(5) . . ?
C2 B8 B3 59.5(4) . . ?
C2 B8 B7 58.1(4) . . ?
B3 B8 B7 107.9(6) . . ?
C2 B8 B9 105.5(6) . . ?
B3 B8 B9 60.2(5) . . ?
B7 B8 B9 107.7(6) . . ?
C2 B8 B12 105.0(6) . . ?
B3 B8 B12 108.3(6) . . ?
B7 B8 B12 60.0(5) . . ?
B9 B8 B12 59.9(5) . . ?
B10 B9 B4 59.3(5) . . ?
B10 B9 B3 107.6(6) . . ?
B4 B9 B3 60.2(5) . . ?
B10 B9 B12 60.5(5) . . ?
B4 B9 B12 108.0(6) . . ?
B3 B9 B12 108.0(6) . . ?
B10 B9 B8 108.0(7) . . ?
B4 B9 B8 107.6(6) . . ?
B3 B9 B8 59.4(4) . . ?
B12 B9 B8 60.2(5) . . ?
B4 B10 B11 108.6(6) . . ?
B4 B10 B9 60.7(5) . . ?
B11 B10 B9 108.1(6) . . ?
B4 B10 B12 109.0(6) . . ?
B11 B10 B12 59.6(5) . . ?
B9 B10 B12 60.3(5) . . ?
B4 B10 B5 60.3(5) . . ?
B11 B10 B5 59.9(5) . . ?
B9 B10 B5 108.4(6) . . ?
B12 B10 B5 107.8(6) . . ?
B10 B11 B6 108.6(6) . . ?
B10 B11 B12 61.2(5) . . ?
B6 B11 B12 108.7(6) . . ?
B10 B11 B5 61.3(5) . . ?
B6 B11 B5 59.2(5) . . ?
B12 B11 B5 110.1(7) . . ?
B10 B11 B7 108.9(7) . . ?
B6 B11 B7 59.2(4) . . ?
B12 B11 B7 60.6(5) . . ?
B5 B11 B7 107.1(6) . . ?
B11 B12 B9 106.8(6) . . ?
B11 B12 B7 60.2(5) . . ?
B9 B12 B7 107.3(6) . . ?
B11 B12 B10 59.2(5) . . ?
B9 B12 B10 59.2(5) . . ?
B7 B12 B10 106.9(6) . . ?
B11 B12 B8 107.4(6) . . ?
B9 B12 B8 59.9(5) . . ?
B7 B12 B8 59.5(5) . . ?
B10 B12 B8 106.7(6) . . ?
C2 C1 B5 109.8(5) . . ?
C2 C1 B3 61.0(4) . . ?
B5 C1 B3 114.1(5) . . ?
C2 C1 B4 109.9(5) . . ?
B5 C1 B4 62.6(5) . . ?
B3 C1 B4 62.5(4) . . ?
C2 C1 B6 61.0(4) . . ?
B5 C1 B6 60.9(4) . . ?
B3 C1 B6 113.1(5) . . ?
B4 C1 B6 112.0(5) . . ?
C2 C1 S1 117.6(4) . . ?
B5 C1 S1 122.6(5) . . ?
B3 C1 S1 116.0(4) . . ?
B4 C1 S1 122.3(5) . . ?
B6 C1 S1 118.4(5) . . ?
C1 C2 B8 111.8(5) . . ?
C1 C2 B7 111.5(5) . . ?
B8 C2 B7 63.7(5) . . ?
C1 C2 B3 61.1(4) . . ?
B8 C2 B3 62.8(5) . . ?
B7 C2 B3 115.1(5) . . ?
C1 C2 B6 61.6(4) . . ?
B8 C2 B6 114.2(5) . . ?
B7 C2 B6 61.6(4) . . ?
B3 C2 B6 113.7(5) . . ?
C1 C2 S2 117.2(4) . . ?
B8 C2 S2 120.4(5) . . ?
B7 C2 S2 121.2(5) . . ?
B3 C2 S2 116.1(4) . . ?
B6 C2 S2 117.8(4) . . ?
N2 C3 N1 103.7(5) . . ?
N2 C3 Ru1 130.6(4) . . ?
N1 C3 Ru1 125.5(4) . . ?
C5 C4 N1 108.0(6) . . ?
C4 C5 N2 107.3(6) . . ?
N2 C7 C7 110.0(6) . 2_766 ?
C13 C8 C9 116.0(7) . . ?
C13 C8 C14 123.4(7) . . ?
C9 C8 C14 120.6(7) . . ?
C13 C8 Ru1 70.1(4) . . ?
C9 C8 Ru1 69.5(4) . . ?
C14 C8 Ru1 131.5(5) . . ?
C10 C9 C8 122.8(7) . . ?
C10 C9 Ru1 72.7(4) . . ?
C8 C9 Ru1 73.4(4) . . ?
C9 C10 C11 120.4(7) . . ?
C9 C10 Ru1 70.5(4) . . ?
C11 C10 Ru1 75.1(4) . . ?
C12 C11 C10 117.7(6) . . ?
C12 C11 C15 124.8(7) . . ?
C10 C11 C15 117.5(7) . . ?
C12 C11 Ru1 71.7(4) . . ?
C10 C11 Ru1 67.8(4) . . ?
C15 C11 Ru1 131.7(5) . . ?
C11 C12 C13 119.9(6) . . ?
C11 C12 Ru1 73.2(4) . . ?
C13 C12 Ru1 67.8(4) . . ?
C8 C13 C12 123.0(7) . . ?
C8 C13 Ru1 73.2(4) . . ?
C12 C13 Ru1 75.0(4) . . ?
C16 C15 C17 111.7(7) . . ?
C16 C15 C11 113.1(7) . . ?
C17 C15 C11 107.5(6) . . ?
Cl2 C18 Cl1 114.3(6) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.122