# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Chun-hsien Chen'
_publ_contact_author_email       CHHCHEN@NTU.EDU.TW

_publ_section_title              
;
On the Tuning of Electric Conductance of Extended-Metal-Atom-Chains
via Axial Ligands for [Ru3(dpa)4(X)2]0/+ (X = NCS-, CN-)
;
loop_
_publ_author_name
'Chun-hsien Chen'
'Ming-Dung Fu'
'Gin-Chen Huang'
'Min-Jie Huang'
;
Ching-Kuo Kuo
;
'Gene-Hsiang Lee'
'Hao-Cheng Lu'
'Kai-Neng Shih'

# Attachment '09_ic12525.cif'

data_ic12525
_database_code_depnum_ccdc_archive 'CCDC 744062'
#TrackingRef '09_ic12525.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H32 N14 Ru3 S2'
_chemical_formula_weight         1100.15

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'
S S 0.1246 0.1234 '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           Tetragonal
_symmetry_space_group_name_H-M   I4/m

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

_cell_length_a                   10.8376(6)
_cell_length_b                   10.8376(6)
_cell_length_c                   17.6873(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2077.44(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2506
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1092
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   
;
'(SORTAV, Blessing, 1995, Acta Cryst. A51, 33-
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4974
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         27.50
_reflns_number_total             1221
_reflns_number_gt                737
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (NONIUS, 2004)'
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (BRUKER, 2000)'
_computing_publication_material  'SHELXTL (BRUKER, 2000)'

_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.

According to the crystal system, lattice type exceptions and systematic
absence exceptions, the space group of I4/m was determined. If the ligand
atoms were refined anisotropically, the thermal ellipsoids of the
non-hydrogen atoms became to unusal U(eq) range or NPD (non postive definite).
So the isotropic model are selected for the final least square refinement.
;

_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^)+(0.1035P)^2^+2.2306P] 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         1221
_refine_ls_number_parameters     73
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1874
_refine_ls_wR_factor_gt          0.1644
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.487(9) 0.482(3) 0.37237(8) 0.050(5) Uani 0.25 1 d P . .
Ru2 Ru 0.526(6) 0.473(6) 0.5000 0.0537(14) Uani 0.25 2 d SP . .
S1 S 0.475(8) 0.520(9) 0.0957(3) 0.077(5) Uani 0.25 1 d P A -1
N4 N 0.495(4) 0.4606(12) 0.2487(6) 0.041(4) Uiso 0.25 1 d P . -1
C11 C 0.482(14) 0.485(16) 0.1852(7) 0.055(6) Uiso 0.25 1 d P A -1
N1 N 0.3197(11) 0.4112(13) 0.3782(8) 0.072(6) Uiso 0.25 1 d PG . -1
N2 N 0.3633(9) 0.3658(9) 0.4999(6) 0.093(4) Uiso 0.50 2 d SPG . -1
N3 N 0.4052(12) 0.3200(12) 0.6189(8) 0.075(6) Uiso 0.25 1 d PG . -1
C1 C 0.2406(14) 0.4128(15) 0.3171(9) 0.096(8) Uiso 0.25 1 d PG . -1
C2 C 0.1233(16) 0.3645(16) 0.3238(10) 0.116(10) Uiso 0.25 1 d PG . -1
C3 C 0.0850(14) 0.3147(16) 0.3916(9) 0.120(12) Uiso 0.25 1 d PG . -1
C4 C 0.1640(10) 0.3131(12) 0.4527(7) 0.114(10) Uiso 0.25 1 d PG . -1
C5 C 0.2814(9) 0.3614(9) 0.4459(6) 0.086(7) Uiso 0.25 1 d PG . -1
C6 C 0.3636(9) 0.2805(9) 0.5516(6) 0.105(9) Uiso 0.25 1 d PG . -1
C7 C 0.3145(13) 0.1670(10) 0.5451(7) 0.122(11) Uiso 0.25 1 d PG . -1
C8 C 0.3069(16) 0.0932(14) 0.6059(10) 0.099(8) Uiso 0.25 1 d PG . -1
C9 C 0.3485(16) 0.1327(16) 0.6731(10) 0.138(13) Uiso 0.25 1 d PG . -1
C10 C 0.3977(15) 0.2461(15) 0.6796(10) 0.095(8) Uiso 0.25 1 d PG . -1
N1' N 0.3232(14) 0.4417(13) 0.3754(9) 0.094(9) Uiso 0.25 1 d PG . -2
N2' N 0.3120(10) 0.5007(11) 0.5001(7) 0.113(5) Uiso 0.50 2 d SPG . -2
N3' N 0.3258(13) 0.5606(14) 0.6268(8) 0.076(6) Uiso 0.25 1 d PG . -2
C1' C 0.2760(18) 0.3916(15) 0.3089(10) 0.116(11) Uiso 0.25 1 d PG . -2
C2' C 0.1570(19) 0.3424(17) 0.3077(10) 0.136(13) Uiso 0.25 1 d PG . -2
C3' C 0.0853(17) 0.3433(18) 0.3732(10) 0.109(10) Uiso 0.25 1 d PG . -2
C4' C 0.1326(13) 0.3935(13) 0.4397(8) 0.148(16) Uiso 0.25 1 d PG . -2
C5' C 0.2516(11) 0.4426(10) 0.4408(7) 0.104(9) Uiso 0.25 1 d PG . -2
C6' C 0.2573(11) 0.5669(10) 0.5596(7) 0.117(11) Uiso 0.25 1 d PG . -2
C7' C 0.1350(13) 0.6100(13) 0.5609(7) 0.146(16) Uiso 0.25 1 d PG . -2
C8' C 0.0812(16) 0.6470(17) 0.6294(9) 0.107(9) Uiso 0.25 1 d PG . -2
C9' C 0.1496(18) 0.6407(16) 0.6967(10) 0.113(11) Uiso 0.25 1 d PG . -2
C10' C 0.2719(17) 0.5975(15) 0.6954(9) 0.133(14) Uiso 0.25 1 d PG . -2
H1A H 0.2635 0.4517 0.2693 0.160 Uiso 0.25 1 d PR . -1
H2A H 0.0656 0.3677 0.2812 0.160 Uiso 0.25 1 d PR . -1
H3A H 0.0030 0.2811 0.3960 0.160 Uiso 0.25 1 d PR . -1
H4A H 0.1383 0.2785 0.4996 0.160 Uiso 0.25 1 d SPR . -1
H7A H 0.2875 0.1400 0.4997 0.160 Uiso 0.25 1 d SPR . -1
H8A H 0.2771 0.0119 0.5990 0.160 Uiso 0.25 1 d PR . -1
H9A H 0.3492 0.0789 0.7144 0.160 Uiso 0.25 1 d PR . -1
H10A H 0.4314 0.2739 0.7260 0.160 Uiso 0.25 1 d PR . -1
H1'A H 0.3250 0.3909 0.2640 0.160 Uiso 0.25 1 d PR . -2
H2'A H 0.1246 0.3081 0.2621 0.160 Uiso 0.25 1 d PR . -2
H3'A H 0.0039 0.3097 0.3724 0.160 Uiso 0.25 1 d PR . -2
H4'A H 0.0835 0.3941 0.4845 0.160 Uiso 0.25 1 d PR . -2
H7'A H 0.0885 0.6143 0.5151 0.160 Uiso 0.25 1 d PR . -2
H8'A H -0.0019 0.6763 0.6303 0.160 Uiso 0.25 1 d PR . -2
H9'A H 0.1131 0.6658 0.7434 0.160 Uiso 0.25 1 d PR . -2
H10B H 0.3184 0.5933 0.7412 0.160 Uiso 0.25 1 d PR . -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 0.064(15) 0.048(4) 0.0385(6) -0.003(7) 0.001(10) -0.003(2)
Ru2 0.062(13) 0.063(13) 0.0367(9) 0.000 0.000 0.0032(11)
S1 0.089(13) 0.092(10) 0.052(3) -0.017(10) -0.017(10) 0.018(6)

_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 Ru1 0.33(4) 4_565 ?
Ru1 Ru1 0.33(4) 3_655 ?
Ru1 Ru1 0.47(6) 2_665 ?
Ru1 N3' 1.77(2) 12_656 ?
Ru1 N1' 1.83(8) . ?
Ru1 N1' 1.89(7) 3_655 ?
Ru1 N3' 1.94(10) 10_556 ?
Ru1 N1 1.97(7) . ?
Ru1 N3 1.98(2) 10_556 ?
Ru1 N3' 2.08(10) 9_666 ?
Ru1 N1 2.08(8) 3_655 ?
Ru1 N1' 2.16(6) 4_565 ?
Ru2 Ru2 0.569(4) 3_655 ?
Ru2 Ru2 0.569(4) 11_566 ?
Ru2 Ru2 0.805(5) 9_666 ?
Ru2 N2 1.67(2) 3_655 ?
Ru2 N2' 1.77(7) 3_655 ?
Ru2 N2' 1.78(7) 9_666 ?
Ru2 N2 2.11(9) . ?
Ru2 N2 2.12(9) 9_666 ?
Ru2 Ru1 2.264(5) 3_655 ?
Ru2 Ru1 2.264(5) 12_656 ?
Ru2 Ru1 2.30(2) 10_556 ?
S1 C11 1.63(5) . ?
N4 C11 1.16(6) . ?
N4 Ru1 2.22(2) 3_655 ?
N4 Ru1 2.26(2) 4_565 ?
N4 Ru1 2.282(12) 2_665 ?
N1 C5 1.378(5) . ?
N1 C1 1.379(5) . ?
N1 Ru1 2.08(8) 4_565 ?
N1 Ru1 2.30(7) 3_655 ?
N1 Ru1 2.39(7) 2_665 ?
N2 C6 1.301(5) . ?
N2 C5 1.303(5) . ?
N2 Ru2 1.674(10) 11_566 ?
N2 Ru2 2.12(9) 9_666 ?
N2 Ru2 2.478(10) 3_655 ?
N3 C6 1.343(5) . ?
N3 C10 1.343(5) . ?
N3 Ru1 1.977(19) 10_556 ?
N3 Ru1 2.19(10) 12_656 ?
N3 Ru1 2.26(10) 11_566 ?
N3 Ru1 2.44(2) 9_666 ?
C1 C2 1.380(5) . ?
C1 H1A 0.9768 . ?
C2 C3 1.379(5) . ?
C2 H2A 0.9798 . ?
C3 C4 1.379(5) . ?
C3 H3A 0.9633 . ?
C4 C5 1.380(5) . ?
C4 H4A 0.9527 . ?
C5 Ru2 2.60(2) 11_566 ?
C6 C7 1.344(5) . ?
C6 Ru2 2.58(2) 11_566 ?
C7 C8 1.343(5) . ?
C7 H7A 0.9037 . ?
C8 C9 1.342(5) . ?
C8 H8A 0.9455 . ?
C9 C10 1.345(5) . ?
C9 H9A 0.9332 . ?
C10 H10A 0.9479 . ?
N1' C1' 1.393(5) . ?
N1' C5' 1.394(5) . ?
N1' Ru1 1.89(7) 4_565 ?
N1' Ru1 2.16(6) 3_655 ?
N1' Ru1 2.21(8) 2_665 ?
N2' C5' 1.387(5) . ?
N2' C6' 1.405(5) . ?
N2' Ru2 1.77(7) 11_566 ?
N2' Ru2 1.78(7) 9_666 ?
N2' Ru2 2.34(6) 3_655 ?
N3' C6' 1.403(5) . ?
N3' C10' 1.404(5) . ?
N3' Ru1 1.774(18) 11_566 ?
N3' Ru1 1.94(10) 10_556 ?
N3' Ru1 2.08(10) 9_666 ?
N3' Ru1 2.227(18) 12_656 ?
C1' C2' 1.395(5) . ?
C1' H1'A 0.9553 . ?
C2' C3' 1.394(5) . ?
C2' H2'A 0.9552 . ?
C3' C4' 1.393(5) . ?
C3' H3'A 0.9554 . ?
C4' C5' 1.395(5) . ?
C4' H4'A 0.9554 . ?
C6' C7' 1.405(5) . ?
C7' C8' 1.404(5) . ?
C7' H7'A 0.9555 . ?
C8' C9' 1.403(5) . ?
C8' H8'A 0.9554 . ?
C9' C10' 1.406(5) . ?
C9' H9'A 0.9554 . ?
C10' H10B 0.9553 . ?

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
Ru1 Ru1 Ru1 90.00(8) 4_565 3_655 ?
Ru1 Ru1 Ru1 45.00(3) 4_565 2_665 ?
Ru1 Ru1 Ru1 45.00(6) 3_655 2_665 ?
Ru1 Ru1 N3' 154(10) 4_565 12_656 ?
Ru1 Ru1 N3' 116(10) 3_655 12_656 ?
Ru1 Ru1 N3' 161(10) 2_665 12_656 ?
Ru1 Ru1 N1' 95(10) 4_565 . ?
Ru1 Ru1 N1' 175(10) 3_655 . ?
Ru1 Ru1 N1' 140(10) 2_665 . ?
N3' Ru1 N1' 59.1(15) 12_656 . ?
Ru1 Ru1 N1' 165(10) 4_565 3_655 ?
Ru1 Ru1 N1' 75(10) 3_655 3_655 ?
Ru1 Ru1 N1' 120(10) 2_665 3_655 ?
N3' Ru1 N1' 41.1(12) 12_656 3_655 ?
N1' Ru1 N1' 100.1(6) . 3_655 ?
Ru1 Ru1 N3' 55(10) 4_565 10_556 ?
Ru1 Ru1 N3' 145(10) 3_655 10_556 ?
Ru1 Ru1 N3' 100(10) 2_665 10_556 ?
N3' Ru1 N3' 99(4) 12_656 10_556 ?
N1' Ru1 N3' 40(2) . 10_556 ?
N1' Ru1 N3' 140(3) 3_655 10_556 ?
Ru1 Ru1 N1 104(10) 4_565 . ?
Ru1 Ru1 N1 166(10) 3_655 . ?
Ru1 Ru1 N1 149(10) 2_665 . ?
N3' Ru1 N1 50.0(15) 12_656 . ?
N1' Ru1 N1 9.2(7) . . ?
N1' Ru1 N1 91.0(7) 3_655 . ?
N3' Ru1 N1 49(2) 10_556 . ?
Ru1 Ru1 N3 144(10) 4_565 10_556 ?
Ru1 Ru1 N3 126(10) 3_655 10_556 ?
Ru1 Ru1 N3 170(10) 2_665 10_556 ?
N3' Ru1 N3 10.6(9) 12_656 10_556 ?
N1' Ru1 N3 49.3(13) . 10_556 ?
N1' Ru1 N3 50.9(10) 3_655 10_556 ?
N3' Ru1 N3 89(3) 10_556 10_556 ?
N1 Ru1 N3 40.1(10) . 10_556 ?
Ru1 Ru1 N3' 112(10) 4_565 9_666 ?
Ru1 Ru1 N3' 22(10) 3_655 9_666 ?
Ru1 Ru1 N3' 67(10) 2_665 9_666 ?
N3' Ru1 N3' 94(4) 12_656 9_666 ?
N1' Ru1 N3' 153(2) . 9_666 ?
N1' Ru1 N3' 53(3) 3_655 9_666 ?
N3' Ru1 N3' 167.0(11) 10_556 9_666 ?
N1 Ru1 N3' 144(3) . 9_666 ?
N3 Ru1 N3' 104(4) 10_556 9_666 ?
Ru1 Ru1 N1 157(10) 4_565 3_655 ?
Ru1 Ru1 N1 67(10) 3_655 3_655 ?
Ru1 Ru1 N1 112(10) 2_665 3_655 ?
N3' Ru1 N1 49.0(18) 12_656 3_655 ?
N1' Ru1 N1 108.0(8) . 3_655 ?
N1' Ru1 N1 8.0(8) 3_655 3_655 ?
N3' Ru1 N1 148(2) 10_556 3_655 ?
N1 Ru1 N1 98.8(5) . 3_655 ?
N3 Ru1 N1 58.7(13) 10_556 3_655 ?
N3' Ru1 N1 45(2) 9_666 3_655 ?
Ru1 Ru1 N1' 4(10) 4_565 4_565 ?
Ru1 Ru1 N1' 94(10) 3_655 4_565 ?
Ru1 Ru1 N1' 49(10) 2_665 4_565 ?
N3' Ru1 N1' 150(6) 12_656 4_565 ?
N1' Ru1 N1' 91(4) . 4_565 ?
N1' Ru1 N1' 169(4) 3_655 4_565 ?
N3' Ru1 N1' 51(2) 10_556 4_565 ?
N1 Ru1 N1' 100(4) . 4_565 ?
N3 Ru1 N1' 140(5) 10_556 4_565 ?
N3' Ru1 N1' 116(2) 9_666 4_565 ?
N1 Ru1 N1' 161(4) 3_655 4_565 ?
Ru2 Ru2 Ru2 90.00(5) 3_655 11_566 ?
Ru2 Ru2 Ru2 45.00(4) 3_655 9_666 ?
Ru2 Ru2 Ru2 45.000(15) 11_566 9_666 ?
Ru2 Ru2 N2 135(10) 3_655 3_655 ?
Ru2 Ru2 N2 135(10) 11_566 3_655 ?
Ru2 Ru2 N2 180(10) 9_666 3_655 ?
Ru2 Ru2 N2' 171(10) 3_655 3_655 ?
Ru2 Ru2 N2' 81(10) 11_566 3_655 ?
Ru2 Ru2 N2' 126(10) 9_666 3_655 ?
N2 Ru2 N2' 53.9(18) 3_655 3_655 ?
Ru2 Ru2 N2' 80(10) 3_655 9_666 ?
Ru2 Ru2 N2' 170(10) 11_566 9_666 ?
Ru2 Ru2 N2' 125(10) 9_666 9_666 ?
N2 Ru2 N2' 55(2) 3_655 9_666 ?
N2' Ru2 N2' 108.4(5) 3_655 9_666 ?
Ru2 Ru2 N2 124(10) 3_655 . ?
Ru2 Ru2 N2 34(10) 11_566 . ?
Ru2 Ru2 N2 79(10) 9_666 . ?
N2 Ru2 N2 101(4) 3_655 . ?
N2' Ru2 N2 47(2) 3_655 . ?
N2' Ru2 N2 156(3) 9_666 . ?
Ru2 Ru2 N2 34(10) 3_655 9_666 ?
Ru2 Ru2 N2 124(10) 11_566 9_666 ?
Ru2 Ru2 N2 79(10) 9_666 9_666 ?
N2 Ru2 N2 101(3) 3_655 9_666 ?
N2' Ru2 N2 155(3) 3_655 9_666 ?
N2' Ru2 N2 46(3) 9_666 9_666 ?
N2 Ru2 N2 158.1(8) . 9_666 ?
Ru2 Ru2 Ru1 86(3) 3_655 3_655 ?
Ru2 Ru2 Ru1 87.7(12) 11_566 3_655 ?
Ru2 Ru2 Ru1 85.7(11) 9_666 3_655 ?
N2 Ru2 Ru1 94.2(13) 3_655 3_655 ?
N2' Ru2 Ru1 93(3) 3_655 3_655 ?
N2' Ru2 Ru1 92(3) 9_666 3_655 ?
N2 Ru2 Ru1 90(3) . 3_655 ?
N2 Ru2 Ru1 88(3) 9_666 3_655 ?
Ru2 Ru2 Ru1 86(3) 3_655 12_656 ?
Ru2 Ru2 Ru1 87.7(12) 11_566 12_656 ?
Ru2 Ru2 Ru1 85.7(11) 9_666 12_656 ?
N2 Ru2 Ru1 94.4(13) 3_655 12_656 ?
N2' Ru2 Ru1 93(3) 3_655 12_656 ?
N2' Ru2 Ru1 92(3) 9_666 12_656 ?
N2 Ru2 Ru1 90(3) . 12_656 ?
N2 Ru2 Ru1 88(3) 9_666 12_656 ?
Ru1 Ru2 Ru1 171(3) 3_655 12_656 ?
Ru2 Ru2 Ru1 87.7(11) 3_655 . ?
Ru2 Ru2 Ru1 79(3) 11_566 . ?
Ru2 Ru2 Ru1 81(3) 9_666 . ?
N2 Ru2 Ru1 99(2) 3_655 . ?
N2' Ru2 Ru1 91(2) 3_655 . ?
N2' Ru2 Ru1 100(3) 9_666 . ?
N2 Ru2 Ru1 83(3) . . ?
N2 Ru2 Ru1 94(2) 9_666 . ?
Ru1 Ru2 Ru1 8.4(9) 3_655 . ?
Ru1 Ru2 Ru1 166(3) 12_656 . ?
Ru2 Ru2 Ru1 87.7(11) 3_655 10_556 ?
Ru2 Ru2 Ru1 79(3) 11_566 10_556 ?
Ru2 Ru2 Ru1 81(3) 9_666 10_556 ?
N2 Ru2 Ru1 99(2) 3_655 10_556 ?
N2' Ru2 Ru1 91(2) 3_655 10_556 ?
N2' Ru2 Ru1 100(3) 9_666 10_556 ?
N2 Ru2 Ru1 83(3) . 10_556 ?
N2 Ru2 Ru1 94(2) 9_666 10_556 ?
Ru1 Ru2 Ru1 166(3) 3_655 10_556 ?
Ru1 Ru2 Ru1 8.4(9) 12_656 10_556 ?
Ru1 Ru2 Ru1 158(5) . 10_556 ?
C11 N4 Ru1 159(10) . . ?
C11 N4 Ru1 159(9) . 3_655 ?
Ru1 N4 Ru1 8.7(11) . 3_655 ?
C11 N4 Ru1 150(10) . 4_565 ?
Ru1 N4 Ru1 8.4(9) . 4_565 ?
Ru1 N4 Ru1 12.1(14) 3_655 4_565 ?
C11 N4 Ru1 151(9) . 2_665 ?
Ru1 N4 Ru1 11.9(15) . 2_665 ?
Ru1 N4 Ru1 8.4(10) 3_655 2_665 ?
Ru1 N4 Ru1 8.4(10) 4_565 2_665 ?
N4 C11 S1 176(10) . . ?
C5 N1 C1 119.9 . . ?
C5 N1 Ru1 118.4(9) . . ?
C1 N1 Ru1 121.7(9) . . ?
C5 N1 Ru1 120.3(6) . 4_565 ?
C1 N1 Ru1 118.8(7) . 4_565 ?
Ru1 N1 Ru1 9.0(5) . 4_565 ?
C5 N1 Ru1 117.4(7) . 3_655 ?
C1 N1 Ru1 122.7(6) . 3_655 ?
Ru1 N1 Ru1 2(4) . 3_655 ?
Ru1 N1 Ru1 11(4) 4_565 3_655 ?
C5 N1 Ru1 119.3(7) . 2_665 ?
C1 N1 Ru1 120.3(9) . 2_665 ?
Ru1 N1 Ru1 6(4) . 2_665 ?
Ru1 N1 Ru1 3(4) 4_565 2_665 ?
Ru1 N1 Ru1 7.9(3) 3_655 2_665 ?
C6 N2 C5 119.3 . . ?
C6 N2 Ru2 119.7(18) . 11_566 ?
C5 N2 Ru2 120.8(17) . 11_566 ?
C6 N2 Ru2 112.9(5) . . ?
C5 N2 Ru2 126.1(5) . . ?
Ru2 N2 Ru2 11(3) 11_566 . ?
C6 N2 Ru2 125.7(5) . 9_666 ?
C5 N2 Ru2 114.7(5) . 9_666 ?
Ru2 N2 Ru2 11(3) 11_566 9_666 ?
Ru2 N2 Ru2 21.93(17) . 9_666 ?
C6 N2 Ru2 119.7(13) . 3_655 ?
C5 N2 Ru2 120.9(12) . 3_655 ?
Ru2 N2 Ru2 0(5) 11_566 3_655 ?
Ru2 N2 Ru2 10.9(16) . 3_655 ?
Ru2 N2 Ru2 11.0(16) 9_666 3_655 ?
C6 N3 C10 119.9 . . ?
C6 N3 Ru1 120.3(8) . 10_556 ?
C10 N3 Ru1 119.7(9) . 10_556 ?
C6 N3 Ru1 120.9(6) . 12_656 ?
C10 N3 Ru1 118.1(6) . 12_656 ?
Ru1 N3 Ru1 7(4) 10_556 12_656 ?
C6 N3 Ru1 118.7(5) . 11_566 ?
C10 N3 Ru1 121.3(5) . 11_566 ?
Ru1 N3 Ru1 5(3) 10_556 11_566 ?
Ru1 N3 Ru1 12.1(8) 12_656 11_566 ?
C6 N3 Ru1 119.7(6) . 9_666 ?
C10 N3 Ru1 120.1(8) . 9_666 ?
Ru1 N3 Ru1 2(5) 10_556 9_666 ?
Ru1 N3 Ru1 5.4(18) 12_656 9_666 ?
Ru1 N3 Ru1 7(2) 11_566 9_666 ?
N1 C1 C2 120.1 . . ?
N1 C1 H1A 121.7 . . ?
C2 C1 H1A 118.1 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 119.9 . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 119.6 . . ?
N2 C5 N1 114.6 . . ?
N2 C5 C4 125.3 . . ?
N1 C5 C4 120.0 . . ?
N2 C5 Ru2 33.6(10) . 11_566 ?
N1 C5 Ru2 83.9(4) . 11_566 ?
C4 C5 Ru2 152.3(8) . 11_566 ?
N2 C6 N3 113.4 . . ?
N2 C6 C7 126.1 . . ?
N3 C6 C7 120.0 . . ?
N2 C6 Ru2 34.3(11) . 11_566 ?
N3 C6 Ru2 84.2(4) . 11_566 ?
C7 C6 Ru2 153.7(8) . 11_566 ?
C8 C7 C6 120.1 . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 120.0 . . ?
C9 C8 C7 119.9 . . ?
C9 C8 H8A 121.7 . . ?
C7 C8 H8A 118.2 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 120.1 . . ?
N3 C10 C9 120.1 . . ?
N3 C10 H10A 118.7 . . ?
C9 C10 H10A 121.2 . . ?
C1' N1' C5' 119.9 . . ?
C1' N1' Ru1 115.2(8) . . ?
C5' N1' Ru1 124.3(7) . . ?
C1' N1' Ru1 118.1(8) . 4_565 ?
C5' N1' Ru1 121.9(9) . 4_565 ?
Ru1 N1' Ru1 10.2(6) . 4_565 ?
C1' N1' Ru1 115.2(9) . 3_655 ?
C5' N1' Ru1 124.1(7) . 3_655 ?
Ru1 N1' Ru1 1(4) . 3_655 ?
Ru1 N1' Ru1 11(4) 4_565 3_655 ?
C1' N1' Ru1 117.8(7) . 2_665 ?
C5' N1' Ru1 122.3(7) . 2_665 ?
Ru1 N1' Ru1 8(4) . 2_665 ?
Ru1 N1' Ru1 2(4) 4_565 2_665 ?
Ru1 N1' Ru1 8.7(5) 3_655 2_665 ?
C5' N2' C6' 126.8 . . ?
C5' N2' Ru2 113.0(11) . 11_566 ?
C6' N2' Ru2 120.0(10) . 11_566 ?
C5' N2' Ru2 122.5(9) . 9_666 ?
C6' N2' Ru2 109.7(11) . 9_666 ?
Ru2 N2' Ru2 18.43(17) 11_566 9_666 ?
C5' N2' Ru2 114.2(11) . . ?
C6' N2' Ru2 118.9(10) . . ?
Ru2 N2' Ru2 2(3) 11_566 . ?
Ru2 N2' Ru2 16(3) 9_666 . ?
C5' N2' Ru2 121.4(9) . 3_655 ?
C6' N2' Ru2 111.1(11) . 3_655 ?
Ru2 N2' Ru2 16(3) 11_566 3_655 ?
Ru2 N2' Ru2 2(3) 9_666 3_655 ?
Ru2 N2' Ru2 13.97(10) . 3_655 ?
C6' N3' C10' 119.9 . . ?
C6' N3' Ru1 121.8(7) . 11_566 ?
C10' N3' Ru1 118.3(8) . 11_566 ?
C6' N3' Ru1 120.2(5) . 10_556 ?
C10' N3' Ru1 119.5(6) . 10_556 ?
Ru1 N3' Ru1 9(4) 11_566 10_556 ?
C6' N3' Ru1 122.1(6) . 9_666 ?
C10' N3' Ru1 117.6(6) . 9_666 ?
Ru1 N3' Ru1 4(4) 11_566 9_666 ?
Ru1 N3' Ru1 12.9(5) 10_556 9_666 ?
C6' N3' Ru1 121.1(7) . 12_656 ?
C10' N3' Ru1 119.0(6) . 12_656 ?
Ru1 N3' Ru1 4(6) 11_566 12_656 ?
Ru1 N3' Ru1 5(2) 10_556 12_656 ?
Ru1 N3' Ru1 8(2) 9_666 12_656 ?
N1' C1' C2' 120.0 . . ?
N1' C1' H1'A 120.0 . . ?
C2' C1' H1'A 120.0 . . ?
C3' C2' C1' 120.0 . . ?
C3' C2' H2'A 120.0 . . ?
C1' C2' H2'A 120.0 . . ?
C4' C3' C2' 119.9 . . ?
C4' C3' H3'A 120.0 . . ?
C2' C3' H3'A 120.0 . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' H4'A 120.0 . . ?
C5' C4' H4'A 120.0 . . ?
N2' C5' N1' 111.6 . . ?
N2' C5' C4' 128.3 . . ?
N1' C5' C4' 120.0 . . ?
N3' C6' N2' 112.8 . . ?
N3' C6' C7' 120.1 . . ?
N2' C6' C7' 125.4 . . ?
C8' C7' C6' 120.0 . . ?
C8' C7' H7'A 120.0 . . ?
C6' C7' H7'A 120.0 . . ?
C9' C8' C7' 119.9 . . ?
C9' C8' H8'A 120.0 . . ?
C7' C8' H8'A 120.1 . . ?
C8' C9' C10' 120.0 . . ?
C8' C9' H9'A 120.0 . . ?
C10' C9' H9'A 120.0 . . ?
N3' C10' C9' 120.0 . . ?
N3' C10' H10B 120.0 . . ?
C9' C10' H10B 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.092