# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
#  on your local computer system.
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk 
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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data_ott0901
_database_code_depnum_ccdc_archive 'CCDC 791246'
#TrackingRef 'cmpd 13_NCO.cif'




_vrf_CHEMW03_ott0901             
;

RESPONSE: checkCIF has incorrectly calculated the formula of this

compound. It is NOT a diruthenium complex.

;



_vrf_PLAT041_ott0901             
;

RESPONSE: checkCIF has incorrectly calculated the formula of this

compound. It is NOT a diruthenium complex.

;



_vrf_PLAT042_ott0901             
;

RESPONSE: checkCIF has incorrectly calculated the formula of this

compound. It is NOT a diruthenium complex.

;



_vrf_PLAT043_ott0901             
;

RESPONSE: checkCIF has incorrectly calculated the formula of this

compound. It is NOT a diruthenium complex.

;



_vrf_PLAT045_ott0901             
;

RESPONSE: checkCIF has incorrectly calculated the formula of this

compound. It is NOT a diruthenium complex.

;



_vrf_PLAT068_ott0901             
;

RESPONSE: checkCIF has incorrectly calculated the formula of this

compound, thus has determined the incorrect value for F(000).

;



_vrf_PLAT076_ott0901             
;

RESPONSE: An occupancy factor of 0.5 is indeed the correct value for an

atom located on the crystallographic twofold axis (y, x, 1-z). This is

the value used for the atoms Ru and C33 (which are NOT flagged) as well

as for N30, C2, and H33 (which are 'flagged'). checkCIF is in error.

;



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         
'C40 H40 N6 O2 Ru'

_chemical_formula_sum            
'C40 H40 N6 O2 Ru'

_chemical_formula_weight         737.85




_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'



_symmetry_cell_setting           Tetragonal

_symmetry_space_group_name_H-M   'P 41 21 2'

_symmetry_space_group_name_Hall  'P 4abw 2nw'




_symmetry_equiv_pos_as_xyz








'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z-1/4'
'x+1/2, -y+1/2, -z-1/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'



_cell_length_a                   9.5752(8)

_cell_length_b                   9.5752(8)

_cell_length_c                   39.106(3)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     3585.4(5)

_cell_formula_units_Z            4

_cell_measurement_temperature    173(2)

_cell_measurement_reflns_used    7640

_cell_measurement_theta_min      2.37

_cell_measurement_theta_max      20.48



_exptl_crystal_description       prism

_exptl_crystal_colour            green

_exptl_crystal_size_max          0.30

_exptl_crystal_size_mid          0.29

_exptl_crystal_size_min          0.23

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.367

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1528

_exptl_absorpt_coefficient_mu    0.481

_exptl_absorpt_correction_type   integration

_exptl_absorpt_correction_T_min  0.8708

_exptl_absorpt_correction_T_max  0.8959

_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'



_exptl_special_details           
;

?

;



_diffrn_ambient_temperature      173(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'

_diffrn_measurement_method       '\w scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            26313

_diffrn_reflns_av_R_equivalents  0.0464

_diffrn_reflns_av_sigmaI/netI    0.0215

_diffrn_reflns_limit_h_min       -11

_diffrn_reflns_limit_h_max       11

_diffrn_reflns_limit_k_min       -11

_diffrn_reflns_limit_k_max       11

_diffrn_reflns_limit_l_min       -47

_diffrn_reflns_limit_l_max       47

_diffrn_reflns_theta_min         2.08

_diffrn_reflns_theta_max         25.50

_reflns_number_total             3346

_reflns_number_gt                3159

_reflns_threshold_expression     I>2\s(I)



_computing_data_collection       'Bruker APEX2'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_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^)+(0.0331P)^2^+4.0037P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881'

_refine_ls_abs_structure_Flack   0.01(7)

_refine_ls_number_reflns         3346

_refine_ls_number_parameters     288

_refine_ls_number_restraints     12

_refine_ls_R_factor_all          0.0481

_refine_ls_R_factor_gt           0.0452

_refine_ls_wR_factor_ref         0.1097

_refine_ls_wR_factor_gt          0.1085

_refine_ls_goodness_of_fit_ref   1.185

_refine_ls_restrained_S_all      1.182

_refine_ls_shift/su_max          0.001

_refine_ls_shift/su_mean         0.000




_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



























































Ru Ru 0.45457(4) 0.45457(4) 0.5000 0.05421(18) Uani 1 2 d S . .
O1 O 0.1182(5) 0.7458(5) 0.52890(18) 0.130(2) Uani 1 1 d . A .
N1 N 0.3072(5) 0.5987(5) 0.51259(14) 0.0777(15) Uani 1 1 d . A .
N2 N 0.6810(5) 0.6626(5) 0.52693(10) 0.0638(11) Uani 1 1 d . . .
N30 N 0.2925(4) 0.2925(4) 0.5000 0.0555(13) Uani 0.50 1 d P A .
N40 N 0.4453(11) 0.3884(11) 0.5585(3) 0.050(3) Uani 0.50 1 d PD A -1
C1 C 0.2158(8) 0.6708(7) 0.5202(2) 0.094(2) Uani 1 1 d . . .
C2 C 0.6060(4) 0.6060(4) 0.5000 0.0597(17) Uani 0.50 1 d P A .
C3 C 0.7740(8) 0.7633(8) 0.51682(14) 0.095(2) Uani 1 1 d . A .
H3 H 0.8346 0.8155 0.5312 0.113 Uiso 1 1 calc R . .
C4 C 0.3866(10) 0.5125(13) 0.4574(3) 0.059(3) Uani 0.50 1 d P A -1
H4 H 0.3662 0.6095 0.4563 0.071 Uiso 0.50 1 calc PR A -1
C5 C 0.3599(15) 0.4409(17) 0.4268(4) 0.063(5) Uani 0.50 1 d PD A -1
C6 C 0.420(3) 0.3127(17) 0.4210(5) 0.074(7) Uani 0.50 1 d PD A -1
H6 H 0.4753 0.2649 0.4375 0.089 Uiso 0.50 1 calc PR A -1
C7 C 0.3926(16) 0.2607(17) 0.3889(3) 0.078(4) Uani 0.50 1 d PD A -1
H7 H 0.4357 0.1749 0.3828 0.094 Uiso 0.50 1 calc PR A -1
C8 C 0.3077(18) 0.3226(15) 0.3647(4) 0.107(5) Uani 0.50 1 d PD A -1
H8 H 0.2940 0.2803 0.3430 0.129 Uiso 0.50 1 calc PR A -1
C9 C 0.243(4) 0.447(3) 0.3727(7) 0.144(12) Uani 0.50 1 d PD A -1
H9 H 0.1790 0.4890 0.3574 0.173 Uiso 0.50 1 calc PR A -1
C10 C 0.275(2) 0.508(2) 0.4035(5) 0.080(6) Uani 0.50 1 d PD A -1
H10 H 0.2378 0.5974 0.4089 0.096 Uiso 0.50 1 calc PR A -1
C11 C 0.6649(6) 0.6315(5) 0.56293(12) 0.0607(14) Uani 1 1 d . A .
C12 C 0.5699(7) 0.7114(6) 0.58134(14) 0.0699(17) Uani 1 1 d . . .
C13 C 0.5540(8) 0.6833(7) 0.61615(14) 0.086(2) Uani 1 1 d . A .
H13 H 0.4874 0.7331 0.6294 0.103 Uiso 1 1 calc R . .
C14 C 0.6386(7) 0.5798(6) 0.63143(14) 0.0778(18) Uani 1 1 d . . .
C15 C 0.7343(9) 0.5109(7) 0.61217(17) 0.097(2) Uani 1 1 d . A .
H15 H 0.7917 0.4430 0.6230 0.116 Uiso 1 1 calc R . .
C16 C 0.7523(7) 0.5352(7) 0.57726(14) 0.0774(17) Uani 1 1 d . . .
C17 C 0.4874(8) 0.8279(7) 0.56498(16) 0.100(2) Uani 1 1 d . A .
H17A H 0.4129 0.7881 0.5508 0.120 Uiso 1 1 calc R . .
H17B H 0.5495 0.8845 0.5507 0.120 Uiso 1 1 calc R . .
H17C H 0.4461 0.8867 0.5828 0.120 Uiso 1 1 calc R . .
C18 C 0.6170(9) 0.5479(9) 0.66944(15) 0.133(3) Uani 1 1 d . A .
H18A H 0.5805 0.4528 0.6720 0.159 Uiso 1 1 calc R . .
H18B H 0.5504 0.6146 0.6791 0.159 Uiso 1 1 calc R . .
H18C H 0.7065 0.5557 0.6815 0.159 Uiso 1 1 calc R . .
C19 C 0.8594(8) 0.4583(8) 0.55666(17) 0.105(2) Uani 1 1 d . A .
H19A H 0.8136 0.4105 0.5376 0.126 Uiso 1 1 calc R . .
H19B H 0.9064 0.3895 0.5712 0.126 Uiso 1 1 calc R . .
H19C H 0.9283 0.5247 0.5478 0.126 Uiso 1 1 calc R . .
C31 C 0.3234(6) 0.1592(5) 0.50714(13) 0.0696(15) Uani 1 1 d . . .
H31 H 0.4173 0.1346 0.5121 0.083 Uiso 1 1 calc R A .
C32 C 0.2243(6) 0.0593(6) 0.50742(14) 0.0820(18) Uani 1 1 d . A .
H32 H 0.2495 -0.0340 0.5129 0.098 Uiso 1 1 calc R . .
C33 C 0.0895(5) 0.0895(5) 0.5000 0.084(3) Uani 1 2 d S . .
H33 H 0.0193 0.0193 0.5000 0.101 Uiso 0.50 1 calc PR A .
C41 C 0.5195(13) 0.2760(14) 0.5688(3) 0.065(3) Uani 0.50 1 d PD A -1
H41 H 0.5858 0.2366 0.5535 0.078 Uiso 0.50 1 calc PR A -1
C42 C 0.503(3) 0.216(3) 0.6004(4) 0.105(9) Uani 0.50 1 d PD A -1
H42 H 0.5555 0.1355 0.6061 0.126 Uiso 0.50 1 calc PR A -1
C43 C 0.413(2) 0.2706(18) 0.6240(5) 0.085(6) Uani 0.50 1 d PD A -1
H43 H 0.4004 0.2294 0.6459 0.102 Uiso 0.50 1 calc PR A -1
C44 C 0.3416(14) 0.3875(18) 0.6143(4) 0.087(5) Uani 0.50 1 d PD A -1
H44 H 0.2806 0.4322 0.6300 0.104 Uiso 0.50 1 calc PR A -1
C45 C 0.357(2) 0.441(3) 0.5821(4) 0.070(5) Uani 0.50 1 d PD A -1
H45 H 0.3028 0.5199 0.5760 0.084 Uiso 0.50 1 calc PR A -1




_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

































Ru 0.0547(2) 0.0547(2) 0.0532(3) 0.0166(2) -0.0166(2) -0.0197(2)
O1 0.065(3) 0.070(3) 0.255(7) 0.025(4) -0.001(4) -0.004(3)
N1 0.044(2) 0.068(3) 0.121(4) 0.034(3) -0.005(2) -0.013(2)
N2 0.066(3) 0.067(3) 0.059(2) 0.005(2) -0.014(2) -0.029(2)
N30 0.063(2) 0.063(2) 0.041(3) 0.008(2) -0.008(2) -0.017(3)
N40 0.032(5) 0.071(7) 0.048(7) -0.007(5) 0.020(5) -0.017(5)
C1 0.068(4) 0.060(4) 0.154(7) 0.039(4) -0.034(4) -0.030(3)
C2 0.053(2) 0.053(2) 0.072(4) 0.022(3) -0.022(3) -0.018(3)
C3 0.103(5) 0.109(6) 0.072(3) 0.003(4) -0.007(4) -0.069(4)
C4 0.051(6) 0.056(7) 0.071(7) 0.019(6) -0.009(5) -0.015(5)
C5 0.057(9) 0.089(13) 0.044(8) 0.001(8) -0.001(7) -0.036(9)
C6 0.080(14) 0.046(9) 0.096(12) -0.014(8) -0.001(9) -0.010(8)
C7 0.089(10) 0.080(9) 0.065(8) -0.013(8) -0.012(7) 0.014(9)
C8 0.163(17) 0.064(9) 0.094(10) -0.007(8) -0.039(11) 0.004(9)
C9 0.15(2) 0.14(2) 0.15(2) 0.05(2) -0.080(17) -0.015(18)
C10 0.092(13) 0.061(9) 0.087(15) 0.001(8) -0.027(9) 0.014(9)
C11 0.069(3) 0.053(3) 0.060(3) 0.003(2) -0.017(2) -0.019(3)
C12 0.074(4) 0.067(3) 0.069(3) 0.015(3) -0.016(3) -0.013(3)
C13 0.098(5) 0.097(5) 0.062(3) 0.011(3) -0.012(4) -0.032(5)
C14 0.096(5) 0.074(4) 0.063(3) 0.009(3) -0.023(3) -0.021(4)
C15 0.135(6) 0.075(5) 0.081(4) 0.006(3) -0.050(4) -0.008(4)
C16 0.098(4) 0.065(4) 0.070(3) 0.001(3) -0.040(3) -0.013(4)
C17 0.116(7) 0.103(5) 0.080(4) 0.005(4) -0.028(4) 0.020(5)
C18 0.210(9) 0.124(6) 0.065(4) 0.030(4) -0.030(5) -0.041(7)
C19 0.123(6) 0.097(5) 0.095(5) -0.021(5) -0.034(4) 0.016(6)
C31 0.084(4) 0.062(3) 0.063(3) 0.008(3) 0.001(3) -0.027(3)
C32 0.097(4) 0.063(3) 0.086(4) -0.010(3) 0.024(3) -0.033(3)
C33 0.085(4) 0.085(4) 0.084(5) -0.035(4) 0.035(4) -0.045(4)
C41 0.060(7) 0.083(9) 0.053(7) 0.016(6) -0.010(6) 0.001(7)
C42 0.121(17) 0.15(2) 0.048(8) 0.044(11) -0.024(9) -0.052(16)
C43 0.111(16) 0.077(11) 0.066(10) 0.013(8) 0.014(10) -0.056(11)
C44 0.059(9) 0.112(14) 0.089(10) 0.014(8) 0.017(8) -0.029(10)
C45 0.075(13) 0.066(10) 0.068(9) 0.007(8) 0.002(8) -0.002(12)



_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.

;




_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag








































Ru C4 1.873(10) . ?
Ru N1 2.034(5) 7_556 ?
Ru N1 2.034(5) . ?
Ru C2 2.050(6) . ?
Ru N30 2.195(5) . ?
Ru N40 2.375(12) . ?
O1 C1 1.227(9) . ?
N1 C1 1.154(9) . ?
N2 C3 1.372(6) . ?
N2 C2 1.385(5) . ?
N2 C11 1.447(6) . ?
N30 C31 1.339(6) 7_556 ?
N30 C31 1.339(6) . ?
N40 C45 1.347(14) . ?
N40 C41 1.351(14) . ?
C2 N2 1.385(5) 7_556 ?
C3 C3 1.323(11) 7_556 ?
C4 C5 1.404(16) . ?
C5 C6 1.375(11) . ?
C5 C10 1.380(11) . ?
C6 C7 1.376(11) . ?
C7 C8 1.380(10) . ?
C8 C9 1.376(11) . ?
C9 C10 1.372(11) . ?
C11 C16 1.366(8) . ?
C11 C12 1.390(8) . ?
C12 C13 1.396(7) . ?
C12 C17 1.509(8) . ?
C13 C14 1.412(9) . ?
C14 C15 1.358(9) . ?
C14 C18 1.532(8) . ?
C15 C16 1.396(9) . ?
C16 C19 1.497(9) . ?
C31 C32 1.347(7) . ?
C32 C33 1.354(7) . ?
C33 C32 1.354(7) 7_556 ?
C41 C42 1.372(12) . ?
C42 C43 1.365(13) . ?
C43 C44 1.365(13) . ?
C44 C45 1.366(12) . ?




_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





























































C4 Ru N1 103.0(4) . 7_556 ?
C4 Ru N1 76.9(4) . . ?
N1 Ru N1 178.8(3) 7_556 . ?
C4 Ru C2 92.1(3) . . ?
N1 Ru C2 90.61(13) 7_556 . ?
N1 Ru C2 90.61(13) . . ?
C4 Ru N30 87.9(3) . . ?
N1 Ru N30 89.39(13) 7_556 . ?
N1 Ru N30 89.39(13) . . ?
C2 Ru N30 180.0 . . ?
C4 Ru N40 157.4(4) . . ?
N1 Ru N40 94.2(3) 7_556 . ?
N1 Ru N40 85.5(3) . . ?
C2 Ru N40 102.4(3) . . ?
N30 Ru N40 77.6(3) . . ?
C1 N1 Ru 174.0(5) . . ?
C3 N2 C2 113.1(4) . . ?
C3 N2 C11 119.6(4) . . ?
C2 N2 C11 127.2(4) . . ?
C31 N30 C31 117.6(6) 7_556 . ?
C31 N30 Ru 121.2(3) 7_556 . ?
C31 N30 Ru 121.2(3) . . ?
C45 N40 C41 114.9(15) . . ?
C45 N40 Ru 125.7(11) . . ?
C41 N40 Ru 118.7(8) . . ?
N1 C1 O1 178.8(9) . . ?
N2 C2 N2 99.9(5) . 7_556 ?
N2 C2 Ru 130.0(2) . . ?
N2 C2 Ru 130.0(2) 7_556 . ?
C3 C3 N2 106.9(3) 7_556 . ?
C5 C4 Ru 132.7(10) . . ?
C6 C5 C10 123.7(17) . . ?
C6 C5 C4 120.0(12) . . ?
C10 C5 C4 116.2(15) . . ?
C5 C6 C7 113.1(18) . . ?
C6 C7 C8 125.6(17) . . ?
C9 C8 C7 118.6(18) . . ?
C10 C9 C8 118(2) . . ?
C9 C10 C5 120.6(17) . . ?
C16 C11 C12 124.1(5) . . ?
C16 C11 N2 118.2(6) . . ?
C12 C11 N2 117.4(5) . . ?
C11 C12 C13 118.0(6) . . ?
C11 C12 C17 122.0(5) . . ?
C13 C12 C17 119.9(6) . . ?
C12 C13 C14 119.0(7) . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 C18 122.2(6) . . ?
C13 C14 C18 118.3(7) . . ?
C14 C15 C16 123.0(7) . . ?
C11 C16 C15 116.0(7) . . ?
C11 C16 C19 122.1(5) . . ?
C15 C16 C19 121.9(6) . . ?
N30 C31 C32 121.5(6) . . ?
C31 C32 C33 121.2(6) . . ?
C32 C33 C32 116.9(7) . 7_556 ?
N40 C41 C42 122.6(16) . . ?
C43 C42 C41 122(2) . . ?
C44 C43 C42 116.0(18) . . ?
C43 C44 C45 120.6(19) . . ?
N40 C45 C44 124.1(19) . . ?




_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag

























































































C4 Ru N1 C1 98(6) . . . . ?
N1 Ru N1 C1 10(6) 7_556 . . . ?
C2 Ru N1 C1 -170(6) . . . . ?
N30 Ru N1 C1 10(6) . . . . ?
N40 Ru N1 C1 -67(6) . . . . ?
C4 Ru N30 C31 -48.8(5) . . . 7_556 ?
N1 Ru N30 C31 -151.9(3) 7_556 . . 7_556 ?
N1 Ru N30 C31 28.1(3) . . . 7_556 ?
C2 Ru N30 C31 -166(100) . . . 7_556 ?
N40 Ru N30 C31 113.7(3) . . . 7_556 ?
C4 Ru N30 C31 131.2(5) . . . . ?
N1 Ru N30 C31 28.1(3) 7_556 . . . ?
N1 Ru N30 C31 -151.9(3) . . . . ?
C2 Ru N30 C31 14(100) . . . . ?
N40 Ru N30 C31 -66.3(3) . . . . ?
C4 Ru N40 C45 -35(2) . . . . ?
N1 Ru N40 C45 -174.6(15) 7_556 . . . ?
N1 Ru N40 C45 4.2(15) . . . . ?
C2 Ru N40 C45 93.8(15) . . . . ?
N30 Ru N40 C45 -86.2(15) . . . . ?
C4 Ru N40 C41 135.5(13) . . . . ?
N1 Ru N40 C41 -4.4(8) 7_556 . . . ?
N1 Ru N40 C41 174.4(9) . . . . ?
C2 Ru N40 C41 -95.9(8) . . . . ?
N30 Ru N40 C41 84.1(8) . . . . ?
Ru N1 C1 O1 51(55) . . . . ?
C3 N2 C2 N2 0.2(5) . . . 7_556 ?
C11 N2 C2 N2 176.8(7) . . . 7_556 ?
C3 N2 C2 Ru -179.8(5) . . . . ?
C11 N2 C2 Ru -3.2(7) . . . . ?
C4 Ru C2 N2 159.7(5) . . . . ?
N1 Ru C2 N2 -97.3(3) 7_556 . . . ?
N1 Ru C2 N2 82.7(3) . . . . ?
N30 Ru C2 N2 -83(100) . . . . ?
N40 Ru C2 N2 -2.8(4) . . . . ?
C4 Ru C2 N2 -20.3(5) . . . 7_556 ?
N1 Ru C2 N2 82.7(3) 7_556 . . 7_556 ?
N1 Ru C2 N2 -97.3(3) . . . 7_556 ?
N30 Ru C2 N2 97(100) . . . 7_556 ?
N40 Ru C2 N2 177.2(4) . . . 7_556 ?
C2 N2 C3 C3 -0.6(13) . . . 7_556 ?
C11 N2 C3 C3 -177.5(8) . . . 7_556 ?
N1 Ru C4 C5 36.6(13) 7_556 . . . ?
N1 Ru C4 C5 -142.1(13) . . . . ?
C2 Ru C4 C5 127.7(12) . . . . ?
N30 Ru C4 C5 -52.3(12) . . . . ?
N40 Ru C4 C5 -102.0(16) . . . . ?
Ru C4 C5 C6 -19(2) . . . . ?
Ru C4 C5 C10 162.7(13) . . . . ?
C10 C5 C6 C7 3(3) . . . . ?
C4 C5 C6 C7 -175.4(16) . . . . ?
C5 C6 C7 C8 -4(3) . . . . ?
C6 C7 C8 C9 0(3) . . . . ?
C7 C8 C9 C10 5(5) . . . . ?
C8 C9 C10 C5 -5(5) . . . . ?
C6 C5 C10 C9 1(4) . . . . ?
C4 C5 C10 C9 180(3) . . . . ?
C3 N2 C11 C16 -87.1(8) . . . . ?
C2 N2 C11 C16 96.6(6) . . . . ?
C3 N2 C11 C12 87.0(8) . . . . ?
C2 N2 C11 C12 -89.3(6) . . . . ?
C16 C11 C12 C13 -5.8(8) . . . . ?
N2 C11 C12 C13 -179.5(5) . . . . ?
C16 C11 C12 C17 172.8(6) . . . . ?
N2 C11 C12 C17 -0.9(8) . . . . ?
C11 C12 C13 C14 2.6(9) . . . . ?
C17 C12 C13 C14 -176.1(6) . . . . ?
C12 C13 C14 C15 0.7(9) . . . . ?
C12 C13 C14 C18 -178.5(6) . . . . ?
C13 C14 C15 C16 -1.3(10) . . . . ?
C18 C14 C15 C16 177.8(6) . . . . ?
C12 C11 C16 C15 5.2(8) . . . . ?
N2 C11 C16 C15 178.8(5) . . . . ?
C12 C11 C16 C19 -175.9(6) . . . . ?
N2 C11 C16 C19 -2.2(8) . . . . ?
C14 C15 C16 C11 -1.5(10) . . . . ?
C14 C15 C16 C19 179.6(7) . . . . ?
C31 N30 C31 C32 -0.5(4) 7_556 . . . ?
Ru N30 C31 C32 179.5(4) . . . . ?
N30 C31 C32 C33 0.9(8) . . . . ?
C31 C32 C33 C32 -0.5(4) . . . 7_556 ?
C45 N40 C41 C42 2(2) . . . . ?
Ru N40 C41 C42 -169.0(13) . . . . ?
N40 C41 C42 C43 -2(3) . . . . ?
C41 C42 C43 C44 0(3) . . . . ?
C42 C43 C44 C45 3(3) . . . . ?
C41 N40 C45 C44 0(3) . . . . ?
Ru N40 C45 C44 170.7(14) . . . . ?
C43 C44 C45 N40 -3(3) . . . . ?



_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 1.000

_refine_diff_density_max         0.917

_refine_diff_density_min         -0.507

_refine_diff_density_rms         0.064