# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C2-PF6
_database_code_depnum_ccdc_archive 'CCDC 1489228'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H15 F6 P Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         417.29
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.7719(17)
_cell_length_b                   12.685(2)
_cell_length_c                   12.779(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1421.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4347
_cell_measurement_theta_min      2.8165
_cell_measurement_theta_max      27.0977
_cell_measurement_temperature    100

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.910
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824

_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           '  MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            7574
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             2991
_reflns_number_gt                2895
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1140
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_number_reflns         2991
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0465P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.297
_refine_diff_density_min         -2.423
_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   0.000000

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6305(7) 0.6619(5) 0.4504(5) 0.0310(14) Uani d . 1 . .
H H1 0.5358 0.6347 0.4744 0.037 Uiso calc R 1 . .
C C2 0.6516(7) 0.7561(5) 0.3898(5) 0.0326(14) Uani d . 1 . .
H H2 0.5733 0.8027 0.3674 0.039 Uiso calc R 1 . .
C C3 0.8101(7) 0.7676(4) 0.3692(4) 0.0258(12) Uani d . 1 . .
H H3 0.8574 0.8226 0.3305 0.031 Uiso calc R 1 . .
C C4 0.8844(7) 0.6800(4) 0.4182(4) 0.0236(12) Uani d . 1 . .
H H4 0.991 0.6669 0.4171 0.028 Uiso calc R 1 . .
C C5 0.7756(6) 0.6166(4) 0.4681(4) 0.0229(11) Uani d . 1 . .
H H5 0.7958 0.5543 0.5069 0.027 Uiso calc R 1 . .
C C6 0.7561(6) 0.4538(4) 0.2510(4) 0.0152(10) Uani d . 1 . .
C C7 0.8667(6) 0.5171(4) 0.2010(5) 0.0232(11) Uani d . 1 . .
H H7 0.9713 0.4988 0.2074 0.028 Uiso calc R 1 . .
C C8 0.8256(7) 0.6075(4) 0.1414(4) 0.0240(12) Uani d . 1 . .
H H8 0.9015 0.6492 0.1082 0.029 Uiso calc R 1 . .
C C9 0.6696(7) 0.6339(5) 0.1326(4) 0.0248(12) Uani d . 1 . .
H H9 0.6401 0.6936 0.0925 0.03 Uiso calc R 1 . .
C C10 0.5589(6) 0.5734(4) 0.1823(4) 0.0249(12) Uani d . 1 . .
H H10 0.4545 0.5925 0.1763 0.03 Uiso calc R 1 . .
C C11 0.6002(6) 0.4842(4) 0.2411(4) 0.0188(11) Uani d . 1 . .
H H11 0.5234 0.4438 0.2747 0.023 Uiso calc R 1 . .
C C12 0.7993(7) 0.3587(4) 0.3137(4) 0.0285(12) Uani d . 1 . .
H H12A 0.7334 0.3541 0.3765 0.034 Uiso calc R 1 . .
H H12B 0.9062 0.3655 0.3375 0.034 Uiso calc R 1 . .
C C13 0.7822(7) 0.2586(4) 0.2492(5) 0.0268(12) Uani d . 1 . .
H H13A 0.6745 0.2481 0.2315 0.04 Uiso calc R 1 . .
H H13B 0.8189 0.1982 0.2898 0.04 Uiso calc R 1 . .
H H13C 0.842 0.265 0.1848 0.04 Uiso calc R 1 . .
F F1 0.3011(5) 0.5535(3) 0.4155(3) 0.0406(10) Uani d . 1 . .
F F2 0.1912(5) 0.3313(2) 0.5047(3) 0.0362(9) Uani d . 1 . .
F F5 0.2828(4) 0.4808(3) 0.5767(3) 0.0366(8) Uani d . 1 . .
P P2 0.24734(15) 0.44263(10) 0.45992(10) 0.0176(3) Uani d . 1 . .
Ru Ru1 0.72999(4) 0.61976(3) 0.30067(3) 0.01337(14) Uani d . 1 . .
F F6 0.2125(4) 0.4040(3) 0.3438(3) 0.0422(9) Uani d . 1 . .
F F3 0.0779(4) 0.4865(3) 0.4709(3) 0.0355(9) Uani d . 1 . .
F F4 0.4166(4) 0.3970(3) 0.4498(3) 0.0449(10) Uani d . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C5 . 1.415(8) ?
C1 C2 . 1.437(9) ?
C1 Ru1 . 2.170(6) ?
C2 C3 . 1.423(9) ?
C2 Ru1 . 2.182(6) ?
C3 C4 . 1.433(8) ?
C3 Ru1 . 2.186(5) ?
C4 C5 . 1.401(7) ?
C4 Ru1 . 2.162(5) ?
C5 Ru1 . 2.177(5) ?
C6 C7 . 1.412(7) ?
C6 C11 . 1.427(7) ?
C6 C12 . 1.497(7) ?
C6 Ru1 . 2.211(4) ?
C7 C8 . 1.423(8) ?
C7 Ru1 . 2.181(6) ?
C8 C9 . 1.414(8) ?
C8 Ru1 . 2.207(5) ?
C9 C10 . 1.391(8) ?
C9 Ru1 . 2.219(5) ?
C10 C11 . 1.406(7) ?
C10 Ru1 . 2.211(5) ?
C11 Ru1 . 2.198(5) ?
C12 C13 . 1.521(7) ?
F1 P2 . 1.589(3) ?
F2 P2 . 1.602(3) ?
F5 P2 . 1.599(4) ?
P2 F6 . 1.592(4) ?
P2 F3 . 1.593(4) ?
P2 F4 . 1.599(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 C1 C2 . . 107.9(5) ?
C5 C1 Ru1 . . 71.3(3) ?
C2 C1 Ru1 . . 71.2(3) ?
C3 C2 C1 . . 108.2(5) ?
C3 C2 Ru1 . . 71.1(3) ?
C1 C2 Ru1 . . 70.3(3) ?
C2 C3 C4 . . 106.5(5) ?
C2 C3 Ru1 . . 70.8(3) ?
C4 C3 Ru1 . . 69.9(3) ?
C5 C4 C3 . . 109.6(5) ?
C5 C4 Ru1 . . 71.7(3) ?
C3 C4 Ru1 . . 71.7(3) ?
C4 C5 C1 . . 107.9(5) ?
C4 C5 Ru1 . . 70.6(3) ?
C1 C5 Ru1 . . 70.8(3) ?
C7 C6 C11 . . 117.7(5) ?
C7 C6 C12 . . 121.8(5) ?
C11 C6 C12 . . 120.5(5) ?
C7 C6 Ru1 . . 70.1(3) ?
C11 C6 Ru1 . . 70.6(3) ?
C12 C6 Ru1 . . 129.8(3) ?
C6 C7 C8 . . 121.8(5) ?
C6 C7 Ru1 . . 72.4(3) ?
C8 C7 Ru1 . . 72.1(3) ?
C9 C8 C7 . . 118.6(5) ?
C9 C8 Ru1 . . 71.8(3) ?
C7 C8 Ru1 . . 70.1(3) ?
C10 C9 C8 . . 120.6(5) ?
C10 C9 Ru1 . . 71.4(3) ?
C8 C9 Ru1 . . 70.9(3) ?
C9 C10 C11 . . 120.5(5) ?
C9 C10 Ru1 . . 72.0(3) ?
C11 C10 Ru1 . . 70.9(3) ?
C10 C11 C6 . . 120.8(5) ?
C10 C11 Ru1 . . 71.9(3) ?
C6 C11 Ru1 . . 71.6(3) ?
C6 C12 C13 . . 111.0(4) ?
F1 P2 F6 . . 89.8(2) ?
F1 P2 F3 . . 90.0(2) ?
F6 P2 F3 . . 90.6(2) ?
F1 P2 F4 . . 90.9(2) ?
F6 P2 F4 . . 89.5(2) ?
F3 P2 F4 . . 179.1(2) ?
F1 P2 F5 . . 90.4(2) ?
F6 P2 F5 . . 179.7(2) ?
F3 P2 F5 . . 89.6(2) ?
F4 P2 F5 . . 90.3(2) ?
F1 P2 F2 . . 179.4(2) ?
F6 P2 F2 . . 90.2(2) ?
F3 P2 F2 . . 89.4(2) ?
F4 P2 F2 . . 89.7(2) ?
F5 P2 F2 . . 89.6(2) ?
C4 Ru1 C1 . . 63.4(2) ?
C4 Ru1 C5 . . 37.7(2) ?
C1 Ru1 C5 . . 38.0(2) ?
C4 Ru1 C7 . . 105.8(2) ?
C1 Ru1 C7 . . 152.0(2) ?
C5 Ru1 C7 . . 117.5(2) ?
C4 Ru1 C2 . . 63.5(2) ?
C1 Ru1 C2 . . 38.5(2) ?
C5 Ru1 C2 . . 63.9(2) ?
C7 Ru1 C2 . . 162.1(2) ?
C4 Ru1 C3 . . 38.5(2) ?
C1 Ru1 C3 . . 64.2(2) ?
C5 Ru1 C3 . . 64.1(2) ?
C7 Ru1 C3 . . 124.7(2) ?
C2 Ru1 C3 . . 38.0(2) ?
C4 Ru1 C11 . . 147.3(2) ?
C1 Ru1 C11 . . 106.8(2) ?
C5 Ru1 C11 . . 114.9(2) ?
C7 Ru1 C11 . . 67.39(19) ?
C2 Ru1 C11 . . 129.6(2) ?
C3 Ru1 C11 . . 167.5(2) ?
C4 Ru1 C8 . . 115.3(2) ?
C1 Ru1 C8 . . 169.6(2) ?
C5 Ru1 C8 . . 146.6(2) ?
C7 Ru1 C8 . . 37.8(2) ?
C2 Ru1 C8 . . 131.1(2) ?
C3 Ru1 C8 . . 107.9(2) ?
C11 Ru1 C8 . . 79.8(2) ?
C4 Ru1 C6 . . 118.1(2) ?
C1 Ru1 C6 . . 121.9(2) ?
C5 Ru1 C6 . . 104.2(2) ?
C7 Ru1 C6 . . 37.51(19) ?
C2 Ru1 C6 . . 159.6(2) ?
C3 Ru1 C6 . . 154.0(2) ?
C11 Ru1 C6 . . 37.76(18) ?
C8 Ru1 C6 . . 68.2(2) ?
C4 Ru1 C10 . . 174.1(2) ?
C1 Ru1 C10 . . 113.3(2) ?
C5 Ru1 C10 . . 142.4(2) ?
C7 Ru1 C10 . . 79.3(2) ?
C2 Ru1 C10 . . 110.7(2) ?
C3 Ru1 C10 . . 136.1(2) ?
C11 Ru1 C10 . . 37.20(19) ?
C8 Ru1 C10 . . 66.9(2) ?
C6 Ru1 C10 . . 67.72(19) ?
C4 Ru1 C9 . . 142.5(2) ?
C1 Ru1 C9 . . 137.5(3) ?
C5 Ru1 C9 . . 175.1(2) ?
C7 Ru1 C9 . . 67.3(2) ?
C2 Ru1 C9 . . 111.5(2) ?
C3 Ru1 C9 . . 113.3(2) ?
C11 Ru1 C9 . . 66.7(2) ?
C8 Ru1 C9 . . 37.3(2) ?
C6 Ru1 C9 . . 79.9(2) ?
C10 Ru1 C9 . . 36.6(2) ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C0-CCN3
_database_code_depnum_ccdc_archive 'CCDC 1489227'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C15 H11 N3 Ru'
_chemical_formula_sum            'C15 H11 N3 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         334.34

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   7.2375(14)
_cell_length_b                   17.759(3)
_cell_length_c                   20.303(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.970(2)
_cell_angle_gamma                90
_cell_volume                     2584.4(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4260
_cell_measurement_theta_min      2.2936
_cell_measurement_theta_max      27.9893
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear white'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328

_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   ' MoK\a '
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            13400
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             5076
_reflns_number_gt                4271
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0962
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_number_reflns         5076
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0273P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.668
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.58419(4) 0.126329(14) 0.087801(12) 0.01778(10) Uani d . 1 . .
Ru Ru2 0.95341(4) 0.454595(15) 0.156814(13) 0.02308(11) Uani d . 1 . .
C C6 1.2067(6) 0.4167(2) 0.2212(2) 0.0377(10) Uani d . 1 . .
H H6 1.2264 0.4081 0.2679 0.045 Uiso calc R 1 . .
C C9 1.1499(6) 0.4406(2) 0.0832(2) 0.0394(11) Uani d . 1 . .
H H9 1.1316 0.4488 0.0365 0.047 Uiso calc R 1 . .
C C8 1.1156(6) 0.3705(2) 0.1086(2) 0.0381(10) Uani d . 1 . .
H H8 1.0736 0.3307 0.0791 0.046 Uiso calc R 1 . .
C C11 1.2414(6) 0.4876(2) 0.1961(2) 0.0388(10) Uani d . 1 . .
H H11 1.2844 0.5274 0.2255 0.047 Uiso calc R 1 . .
C C10 1.2125(6) 0.5000(2) 0.1272(2) 0.0416(11) Uani d . 1 . .
H H10 1.2351 0.5484 0.1101 0.05 Uiso calc R 1 . .
C C3 0.6688(6) 0.4591(3) 0.1064(2) 0.0475(12) Uani d . 1 . .
H H3 0.6329 0.4408 0.0625 0.057 Uiso calc R 1 . .
C C4 0.7283(6) 0.5329(3) 0.1239(2) 0.0454(11) Uani d . 1 . .
H H4 0.7402 0.5732 0.094 0.054 Uiso calc R 1 . .
C C7 1.1420(6) 0.3576(2) 0.1771(2) 0.0363(10) Uani d . 1 . .
H H7 1.1167 0.3094 0.194 0.044 Uiso calc R 1 . .
C C2 0.6720(6) 0.4174(3) 0.1654(3) 0.0499(13) Uani d . 1 . .
H H2 0.6393 0.3657 0.1681 0.06 Uiso calc R 1 . .
C C1 0.7316(7) 0.4647(3) 0.2196(2) 0.0484(13) Uani d . 1 . .
H H1 0.7457 0.4513 0.2653 0.058 Uiso calc R 1 . .
C C5 0.7664(6) 0.5357(3) 0.1932(2) 0.0458(12) Uani d . 1 . .
H H5 0.8092 0.5788 0.2185 0.055 Uiso calc R 1 . .
C C21 0.3763(6) 0.1232(2) 0.15834(18) 0.0326(10) Uani d . 1 . .
H H21 0.39 0.1335 0.2047 0.039 Uiso calc R 1 . .
C C18 0.3291(5) 0.0925(2) 0.02087(17) 0.0288(9) Uani d . 1 . .
H H18 0.3123 0.0816 -0.0254 0.035 Uiso calc R 1 . .
C C17 0.3758(5) 0.0347(2) 0.06761(18) 0.0278(9) Uani d . 1 . .
H H17 0.3912 -0.0153 0.0528 0.033 Uiso calc R 1 . .
C C13 0.8539(5) 0.0925(2) 0.05938(19) 0.0322(9) Uani d . 1 . .
H H13 0.8733 0.0467 0.0371 0.039 Uiso calc R 1 . .
C C20 0.3324(6) 0.1809(2) 0.1126(2) 0.0383(11) Uani d . 1 . .
H H20 0.3188 0.2309 0.128 0.046 Uiso calc R 1 . .
C C12 0.8749(6) 0.1026(2) 0.12816(19) 0.0348(10) Uani d . 1 . .
H H12 0.9113 0.0651 0.1608 0.042 Uiso calc R 1 . .
C C19 0.3075(6) 0.1664(2) 0.0432(2) 0.0373(10) Uani d . 1 . .
H H19 0.2767 0.2062 0.0123 0.045 Uiso calc R 1 . .
C C14 0.7990(6) 0.1614(3) 0.0284(2) 0.0383(10) Uani d . 1 . .
H H14 0.7756 0.1704 -0.0182 0.046 Uiso calc R 1 . .
C C16 0.8325(6) 0.1783(3) 0.1404(2) 0.0441(12) Uani d . 1 . .
H H16 0.8353 0.2011 0.1829 0.053 Uiso calc R 1 . .
C C15 0.7855(6) 0.2142(2) 0.0786(2) 0.0412(11) Uani d . 1 . .
H H15 0.7505 0.2655 0.0721 0.049 Uiso calc R 1 . .
C C27 0.9888(5) 0.7841(2) 0.13623(17) 0.0284(9) Uani d . 1 . .
C C30 1.0009(6) 0.7248(2) 0.09057(18) 0.0304(9) Uani d . 1 . .
C C25 0.4210(6) 0.6931(2) 0.17715(18) 0.0296(9) Uani d . 1 . .
C C23 0.4810(6) 0.7329(2) 0.12357(17) 0.0269(8) Uani d . 1 . .
C C28 1.0144(5) 0.8594(2) 0.11884(17) 0.0284(9) Uani d . 1 . .
C C24 0.5177(6) 0.8104(2) 0.13020(17) 0.0275(8) Uani d . 1 . .
C C29 0.9462(6) 0.7682(2) 0.20035(19) 0.0348(10) Uani d . 1 . .
C C26 0.4938(6) 0.6946(2) 0.06360(18) 0.0279(8) Uani d . 1 . .
N N1 0.5468(5) 0.87417(18) 0.13634(16) 0.0384(9) Uani d . 1 . .
N N4 1.0357(5) 0.9218(2) 0.10632(16) 0.0407(9) Uani d . 1 . .
N N2 0.5049(6) 0.66327(19) 0.01448(16) 0.0426(9) Uani d . 1 . .
N N3 0.3740(6) 0.6617(2) 0.22109(16) 0.0477(10) Uani d . 1 . .
N N5 1.0096(6) 0.6762(2) 0.05387(17) 0.0455(9) Uani d . 1 . .
N N6 0.9129(6) 0.7588(2) 0.25358(17) 0.0564(12) Uani d . 1 . .
C C22 0.3999(6) 0.0504(2) 0.13592(19) 0.0310(9) Uani d . 1 . .
H H22 0.4326 0.011 0.167 0.037 Uiso calc R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 C15 . 2.160(4) ?
Ru1 C16 . 2.166(4) ?
Ru1 C20 . 2.184(4) ?
Ru1 C14 . 2.187(4) ?
Ru1 C13 . 2.195(4) ?
Ru1 C12 . 2.191(4) ?
Ru1 C19 . 2.198(4) ?
Ru1 C22 . 2.216(4) ?
Ru1 C17 . 2.217(4) ?
Ru1 C21 . 2.217(3) ?
Ru1 C18 . 2.218(4) ?
Ru2 C3 . 2.171(5) ?
Ru2 C2 . 2.171(4) ?
Ru2 C5 . 2.174(4) ?
Ru2 C4 . 2.175(4) ?
Ru2 C1 . 2.191(4) ?
Ru2 C10 . 2.200(4) ?
Ru2 C7 . 2.201(4) ?
Ru2 C6 . 2.204(4) ?
Ru2 C11 . 2.205(4) ?
Ru2 C8 . 2.210(4) ?
Ru2 C9 . 2.215(4) ?
C6 C11 . 1.395(6) ?
C6 C7 . 1.417(6) ?
C9 C8 . 1.383(6) ?
C9 C10 . 1.416(6) ?
C8 C7 . 1.395(6) ?
C11 C10 . 1.401(6) ?
C3 C2 . 1.405(6) ?
C3 C4 . 1.409(6) ?
C4 C5 . 1.397(6) ?
C2 C1 . 1.404(7) ?
C1 C5 . 1.406(7) ?
C21 C20 . 1.391(6) ?
C21 C22 . 1.389(5) ?
C18 C19 . 1.406(6) ?
C18 C17 . 1.407(5) ?
C17 C22 . 1.401(5) ?
C13 C12 . 1.395(5) ?
C13 C14 . 1.409(6) ?
C20 C19 . 1.418(6) ?
C12 C16 . 1.409(6) ?
C14 C15 . 1.398(6) ?
C16 C15 . 1.407(6) ?
C27 C28 . 1.401(5) ?
C27 C29 . 1.408(5) ?
C27 C30 . 1.414(5) ?
C30 N5 . 1.147(5) ?
C25 N3 . 1.143(5) ?
C25 C23 . 1.415(5) ?
C23 C26 . 1.410(5) ?
C23 C24 . 1.404(5) ?
C28 N4 . 1.153(5) ?
C24 N1 . 1.156(4) ?
C29 N6 . 1.151(4) ?
C26 N2 . 1.154(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C15 Ru1 C16 . . 37.95(17) ?
C15 Ru1 C20 . . 107.07(15) ?
C16 Ru1 C20 . . 111.06(15) ?
C15 Ru1 C14 . . 37.51(16) ?
C16 Ru1 C14 . . 62.97(16) ?
C20 Ru1 C14 . . 132.88(16) ?
C15 Ru1 C13 . . 62.63(15) ?
C16 Ru1 C13 . . 62.55(14) ?
C20 Ru1 C13 . . 169.51(15) ?
C14 Ru1 C13 . . 37.50(16) ?
C15 Ru1 C12 . . 63.08(16) ?
C16 Ru1 C12 . . 37.74(16) ?
C20 Ru1 C12 . . 142.04(16) ?
C14 Ru1 C12 . . 62.72(15) ?
C13 Ru1 C12 . . 37.10(14) ?
C15 Ru1 C19 . . 108.48(15) ?
C16 Ru1 C19 . . 135.32(18) ?
C20 Ru1 C19 . . 37.75(15) ?
C14 Ru1 C19 . . 110.94(15) ?
C13 Ru1 C19 . . 140.63(15) ?
C12 Ru1 C19 . . 171.56(14) ?
C15 Ru1 C22 . . 158.71(16) ?
C16 Ru1 C22 . . 123.43(16) ?
C20 Ru1 C22 . . 66.19(15) ?
C14 Ru1 C22 . . 159.05(16) ?
C13 Ru1 C22 . . 124.09(15) ?
C12 Ru1 C22 . . 108.87(15) ?
C19 Ru1 C22 . . 79.00(15) ?
C15 Ru1 C17 . . 164.43(15) ?
C16 Ru1 C17 . . 154.21(17) ?
C20 Ru1 C17 . . 78.49(15) ?
C14 Ru1 C17 . . 128.64(15) ?
C13 Ru1 C17 . . 110.92(14) ?
C12 Ru1 C17 . . 121.40(15) ?
C19 Ru1 C17 . . 66.70(15) ?
C22 Ru1 C17 . . 36.85(13) ?
C15 Ru1 C21 . . 126.89(16) ?
C16 Ru1 C21 . . 106.46(15) ?
C20 Ru1 C21 . . 36.83(15) ?
C14 Ru1 C21 . . 164.09(16) ?
C13 Ru1 C21 . . 150.57(16) ?
C12 Ru1 C21 . . 117.15(15) ?
C19 Ru1 C21 . . 67.23(15) ?
C22 Ru1 C21 . . 36.51(13) ?
C17 Ru1 C21 . . 66.17(14) ?
C15 Ru1 C18 . . 131.04(15) ?
C16 Ru1 C18 . . 168.77(16) ?
C20 Ru1 C18 . . 67.12(15) ?
C14 Ru1 C18 . . 109.53(14) ?
C13 Ru1 C18 . . 117.36(14) ?
C12 Ru1 C18 . . 148.38(15) ?
C19 Ru1 C18 . . 37.11(15) ?
C22 Ru1 C18 . . 66.71(14) ?
C17 Ru1 C18 . . 36.98(14) ?
C21 Ru1 C18 . . 78.88(14) ?
C3 Ru2 C2 . . 37.76(18) ?
C3 Ru2 C5 . . 62.67(17) ?
C2 Ru2 C5 . . 62.58(18) ?
C3 Ru2 C4 . . 37.83(17) ?
C2 Ru2 C4 . . 63.14(17) ?
C5 Ru2 C4 . . 37.46(16) ?
C3 Ru2 C1 . . 63.07(17) ?
C2 Ru2 C1 . . 37.56(18) ?
C5 Ru2 C1 . . 37.58(17) ?
C4 Ru2 C1 . . 63.16(17) ?
C3 Ru2 C10 . . 130.31(18) ?
C2 Ru2 C10 . . 167.98(18) ?
C5 Ru2 C10 . . 116.39(17) ?
C4 Ru2 C10 . . 108.21(17) ?
C1 Ru2 C10 . . 148.21(18) ?
C3 Ru2 C7 . . 129.81(17) ?
C2 Ru2 C7 . . 108.12(17) ?
C5 Ru2 C7 . . 148.65(17) ?
C4 Ru2 C7 . . 167.48(18) ?
C1 Ru2 C7 . . 116.16(16) ?
C10 Ru2 C7 . . 78.92(16) ?
C3 Ru2 C6 . . 161.38(18) ?
C2 Ru2 C6 . . 124.87(18) ?
C5 Ru2 C6 . . 120.41(16) ?
C4 Ru2 C6 . . 154.60(17) ?
C1 Ru2 C6 . . 107.22(16) ?
C10 Ru2 C6 . . 66.65(16) ?
C7 Ru2 C6 . . 37.54(15) ?
C3 Ru2 C11 . . 161.47(18) ?
C2 Ru2 C11 . . 154.46(18) ?
C5 Ru2 C11 . . 107.63(16) ?
C4 Ru2 C11 . . 124.84(17) ?
C1 Ru2 C11 . . 120.02(17) ?
C10 Ru2 C11 . . 37.10(15) ?
C7 Ru2 C11 . . 67.06(16) ?
C6 Ru2 C11 . . 36.89(16) ?
C3 Ru2 C8 . . 110.12(17) ?
C2 Ru2 C8 . . 113.04(17) ?
C5 Ru2 C8 . . 172.64(17) ?
C4 Ru2 C8 . . 135.81(17) ?
C1 Ru2 C8 . . 142.16(17) ?
C10 Ru2 C8 . . 66.51(16) ?
C7 Ru2 C8 . . 36.86(15) ?
C6 Ru2 C8 . . 66.87(16) ?
C11 Ru2 C8 . . 78.82(16) ?
C3 Ru2 C9 . . 110.01(17) ?
C2 Ru2 C9 . . 135.79(18) ?
C5 Ru2 C9 . . 142.33(18) ?
C4 Ru2 C9 . . 112.83(17) ?
C1 Ru2 C9 . . 172.86(17) ?
C10 Ru2 C9 . . 37.40(16) ?
C7 Ru2 C9 . . 66.34(16) ?
C6 Ru2 C9 . . 78.88(16) ?
C11 Ru2 C9 . . 67.08(16) ?
C8 Ru2 C9 . . 36.43(15) ?
C11 C6 C7 . . 119.8(4) ?
C11 C6 Ru2 . . 71.6(2) ?
C7 C6 Ru2 . . 71.1(2) ?
C8 C9 C10 . . 119.5(4) ?
C8 C9 Ru2 . . 71.6(2) ?
C10 C9 Ru2 . . 70.7(2) ?
C9 C8 C7 . . 120.9(4) ?
C9 C8 Ru2 . . 72.0(2) ?
C7 C8 Ru2 . . 71.2(2) ?
C6 C11 C10 . . 119.8(4) ?
C6 C11 Ru2 . . 71.5(2) ?
C10 C11 Ru2 . . 71.3(2) ?
C11 C10 C9 . . 120.2(4) ?
C11 C10 Ru2 . . 71.6(2) ?
C9 C10 Ru2 . . 71.9(2) ?
C2 C3 C4 . . 107.9(4) ?
C2 C3 Ru2 . . 71.1(3) ?
C4 C3 Ru2 . . 71.3(3) ?
C5 C4 C3 . . 107.3(4) ?
C5 C4 Ru2 . . 71.2(2) ?
C3 C4 Ru2 . . 70.9(3) ?
C8 C7 C6 . . 119.7(4) ?
C8 C7 Ru2 . . 71.9(2) ?
C6 C7 Ru2 . . 71.4(2) ?
C3 C2 C1 . . 108.6(4) ?
C3 C2 Ru2 . . 71.1(3) ?
C1 C2 Ru2 . . 72.0(3) ?
C2 C1 C5 . . 106.9(4) ?
C2 C1 Ru2 . . 70.5(2) ?
C5 C1 Ru2 . . 70.6(2) ?
C4 C5 C1 . . 109.3(4) ?
C4 C5 Ru2 . . 71.3(2) ?
C1 C5 Ru2 . . 71.9(2) ?
C20 C21 C22 . . 119.6(3) ?
C20 C21 Ru1 . . 70.3(2) ?
C22 C21 Ru1 . . 71.7(2) ?
C19 C18 C17 . . 119.4(3) ?
C19 C18 Ru1 . . 70.7(2) ?
C17 C18 Ru1 . . 71.5(2) ?
C22 C17 C18 . . 120.5(3) ?
C22 C17 Ru1 . . 71.5(2) ?
C18 C17 Ru1 . . 71.5(2) ?
C12 C13 C14 . . 108.7(3) ?
C12 C13 Ru1 . . 71.3(2) ?
C14 C13 Ru1 . . 70.9(2) ?
C21 C20 C19 . . 121.0(3) ?
C21 C20 Ru1 . . 72.9(2) ?
C19 C20 Ru1 . . 71.7(2) ?
C13 C12 C16 . . 107.6(3) ?
C13 C12 Ru1 . . 71.6(2) ?
C16 C12 Ru1 . . 70.2(2) ?
C18 C19 C20 . . 119.1(3) ?
C18 C19 Ru1 . . 72.2(2) ?
C20 C19 Ru1 . . 70.6(2) ?
C15 C14 C13 . . 107.5(4) ?
C15 C14 Ru1 . . 70.2(2) ?
C13 C14 Ru1 . . 71.6(2) ?
C15 C16 C12 . . 107.9(3) ?
C15 C16 Ru1 . . 70.8(2) ?
C12 C16 Ru1 . . 72.1(2) ?
C14 C15 C16 . . 108.3(4) ?
C14 C15 Ru1 . . 72.3(2) ?
C16 C15 Ru1 . . 71.2(2) ?
C28 C27 C29 . . 118.5(3) ?
C28 C27 C30 . . 121.5(3) ?
C29 C27 C30 . . 119.9(3) ?
N5 C30 C27 . . 179.3(4) ?
N3 C25 C23 . . 178.9(4) ?
C26 C23 C24 . . 121.5(3) ?
C26 C23 C25 . . 119.1(3) ?
C24 C23 C25 . . 119.4(3) ?
N4 C28 C27 . . 178.1(4) ?
N1 C24 C23 . . 179.2(4) ?
N6 C29 C27 . . 176.7(4) ?
N2 C26 C23 . . 179.8(5) ?
C21 C22 C17 . . 120.3(4) ?
C21 C22 Ru1 . . 71.8(2) ?
C17 C22 Ru1 . . 71.6(2) ?
