# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2006

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Mike Ward'
'Harry Adams'
'Stephen Faulkner'
'Juan-Manuel Herrera'
'Simon J. A. Pope'

_publ_contact_author_name        'Mike Ward'
_publ_contact_author_address     
;
Department of Chemistry
University of Sheffield
Dainton Building
Sheffield
S3 7HF
UNITED KINGDOM
;

_publ_contact_author_email       M.D.WARD@SHEFFIELD.AC.UK

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Polynuclear cyanoruthenate chromophores based on
hexaaza-triphenylene containing up to twelve cyanides: photophysical and
structural properties
;

# Attachment 'Ward_RuCN_CIF.txt'

data_imw390m
_database_code_depnum_ccdc_archive 'CCDC 297959'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H52 N18 Nd2 O23 Ru3'
_chemical_formula_weight         1552.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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)/m

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

_cell_length_a                   8.7731(7)
_cell_length_b                   25.689(2)
_cell_length_c                   11.0330(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.834(4)
_cell_angle_gamma                90.00
_cell_volume                     2433.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    423(2)
_cell_measurement_reflns_used    8519
_cell_measurement_theta_min      4.928
_cell_measurement_theta_max      55.129

_exptl_crystal_description       Plate
_exptl_crystal_colour            'dark blue'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1516
_exptl_absorpt_coefficient_mu    3.101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5760
_exptl_absorpt_correction_T_max  0.8122
_exptl_absorpt_process_details   SADABS

_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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            51709
_diffrn_reflns_av_R_equivalents  0.1281
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         27.68
_reflns_number_total             5651
_reflns_number_gt                4177
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_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^)+(0.0103P)^2^+39.7414P] 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         5651
_refine_ls_number_parameters     350
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.139
_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
Nd1 Nd 1.30369(6) 0.41024(2) 0.31327(5) 0.01780(13) Uani 1 1 d . . .
Ru2 Ru 0.49526(12) 0.2500 1.02928(9) 0.0147(2) Uani 1 2 d S . .
Ru3 Ru 0.88429(9) 0.38593(3) 0.63540(6) 0.01596(17) Uani 1 1 d . A .
C11 C 0.7492(10) 0.3048(3) 0.7649(8) 0.0159(19) Uani 1 1 d . . .
C13 C 0.6776(12) 0.3813(4) 0.8391(8) 0.024(2) Uani 1 1 d . A .
H13 H 0.6772 0.4175 0.8409 0.029 Uiso 1 1 calc R . .
C14 C 0.5987(11) 0.3542(4) 0.9183(8) 0.022(2) Uani 1 1 d . . .
H14 H 0.5469 0.3731 0.9695 0.026 Uiso 1 1 calc R . .
C16 C 0.6717(10) 0.2775(3) 0.8427(7) 0.0145(18) Uani 1 1 d . . .
C21 C 0.8296(10) 0.2772(3) 0.6849(8) 0.0168(19) Uani 1 1 d . . .
C23 C 0.9759(10) 0.2778(3) 0.5362(8) 0.018(2) Uani 1 1 d . . .
H23 H 1.0272 0.2955 0.4827 0.021 Uiso 1 1 calc R . .
C31 C 0.6920(18) 0.2500 1.1637(14) 0.027(3) Uani 1 2 d S . .
C33 C 0.4138(10) 0.3063(4) 1.1195(8) 0.018(2) Uani 1 1 d . . .
C35 C 0.2998(16) 0.2500 0.8952(12) 0.021(3) Uani 1 2 d S . .
C41 C 1.0792(12) 0.3910(4) 0.7722(8) 0.021(2) Uani 1 1 d . . .
C43 C 1.0140(10) 0.4025(3) 0.5135(8) 0.0156(19) Uani 1 1 d . . .
C45 C 0.8467(11) 0.4594(4) 0.6727(8) 0.022(2) Uani 1 1 d . . .
C47 C 0.6967(11) 0.3885(4) 0.4979(8) 0.021(2) Uani 1 1 d . . .
N12 N 0.7524(9) 0.3577(3) 0.7618(7) 0.0183(17) Uani 1 1 d . . .
N15 N 0.5961(8) 0.3025(3) 0.9222(6) 0.0163(16) Uani 1 1 d . . .
N22 N 0.9048(8) 0.3050(3) 0.6104(6) 0.0162(16) Uani 1 1 d . . .
N32 N 0.8012(14) 0.2500 1.2426(11) 0.030(3) Uani 1 2 d S . .
N34 N 0.3738(9) 0.3417(3) 1.1714(7) 0.0222(18) Uani 1 1 d . . .
N36 N 0.1927(13) 0.2500 0.8125(10) 0.023(3) Uani 1 2 d S . .
N42 N 1.1912(11) 0.3981(4) 0.8472(8) 0.036(2) Uani 1 1 d . . .
N44 N 1.0920(9) 0.4092(3) 0.4416(7) 0.0224(18) Uani 1 1 d . A .
N46 N 0.8241(11) 0.5013(3) 0.7012(8) 0.035(2) Uani 1 1 d . . .
N48 N 0.5886(10) 0.3912(3) 0.4159(8) 0.029(2) Uani 1 1 d . . .
O51 O 1.4850(10) 0.4678(4) 0.2301(9) 0.067(3) Uani 1 1 d . A .
H51A H 1.5837 0.4641 0.2541 0.080 Uiso 1 1 d R . .
H51B H 1.4785 0.4950 0.1846 0.080 Uiso 1 1 d R . .
O52 O 1.280(6) 0.4436(12) 0.088(3) 0.077(5) Uiso 0.39(4) 1 d PU A .
O52' O 1.195(4) 0.4413(8) 0.0856(18) 0.077(5) Uiso 0.61(4) 1 d PU A .
O53 O 1.3904(9) 0.4527(4) 0.5228(7) 0.063(3) Uani 1 1 d . A .
H53A H 1.3186 0.4664 0.5538 0.075 Uiso 1 1 d R . .
H53B H 1.4736 0.4699 0.5558 0.075 Uiso 1 1 d R . .
O54 O 1.3182(8) 0.3241(3) 0.4199(6) 0.0263(16) Uani 1 1 d . A .
H54A H 1.2911 0.3252 0.4898 0.032 Uiso 1 1 d R . .
H54B H 1.4011 0.3065 0.4334 0.032 Uiso 1 1 d R . .
O55 O 1.0632(16) 0.3607(7) 0.2132(13) 0.032(3) Uani 0.558(16) 1 d PU A 1
O55' O 1.063(2) 0.3921(8) 0.1676(17) 0.033(4) Uani 0.442(16) 1 d PU A 2
O1W O 0.2020(9) 0.5063(3) 0.6633(7) 0.041(2) Uani 1 1 d . . .
O2W O 0.3400(9) 0.3271(3) 0.6686(6) 0.0357(18) Uani 1 1 d . . .
O3W O 0.7669(9) 0.3723(3) 0.2128(7) 0.045(2) Uani 1 1 d . . .
O4W O 0.0174(11) 0.3076(4) 0.0071(9) 0.074(3) Uani 1 1 d . . .
O5W O 0.5688(12) 0.2500 0.4322(9) 0.031(2) Uani 1 2 d S . .
O7W O 1.1249(11) 0.2500 1.2715(8) 0.031(2) Uani 1 2 d S . .
O6W O 0.4322(17) 0.4705(6) 0.9599(13) 0.039(4) Uani 0.50 1 d P . .
O8W O 0.786(3) 0.4535(6) 0.0515(14) 0.068(6) Uani 0.50 1 d P . .
O9W O 0.992(3) 0.4780(7) 0.982(2) 0.084(7) Uani 0.50 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Nd1 0.0192(3) 0.0148(3) 0.0228(2) -0.0031(2) 0.01205(19) -0.0009(2)
Ru2 0.0145(5) 0.0169(6) 0.0145(5) 0.000 0.0073(4) 0.000
Ru3 0.0193(4) 0.0131(4) 0.0178(3) 0.0005(3) 0.0093(3) -0.0003(3)
C11 0.019(5) 0.015(5) 0.017(4) 0.003(4) 0.011(4) 0.003(4)
C13 0.035(6) 0.014(5) 0.028(5) -0.001(4) 0.018(4) 0.003(5)
C14 0.026(5) 0.018(6) 0.027(5) 0.000(4) 0.017(4) 0.006(4)
C16 0.014(5) 0.015(5) 0.016(4) 0.002(3) 0.007(3) 0.005(4)
C21 0.018(5) 0.016(5) 0.021(4) 0.004(4) 0.014(4) 0.001(4)
C23 0.018(5) 0.020(5) 0.016(4) 0.003(4) 0.005(4) 0.000(4)
C31 0.030(9) 0.022(8) 0.037(9) 0.000 0.025(7) 0.000
C33 0.013(5) 0.026(6) 0.013(4) 0.004(4) 0.001(3) -0.001(4)
C35 0.027(8) 0.021(8) 0.020(7) 0.000 0.015(6) 0.000
C41 0.029(6) 0.013(5) 0.021(5) 0.003(4) 0.007(4) 0.001(4)
C43 0.016(5) 0.009(5) 0.022(4) -0.003(4) 0.004(4) 0.000(4)
C45 0.024(5) 0.023(6) 0.022(5) 0.004(4) 0.012(4) 0.000(4)
C47 0.026(5) 0.017(5) 0.024(5) 0.005(4) 0.010(4) 0.000(4)
N12 0.021(4) 0.016(4) 0.020(4) 0.003(3) 0.010(3) 0.003(3)
N15 0.018(4) 0.015(4) 0.018(4) 0.002(3) 0.009(3) 0.005(3)
N22 0.016(4) 0.019(4) 0.015(3) 0.001(3) 0.006(3) -0.001(3)
N32 0.023(7) 0.038(8) 0.033(7) 0.000 0.010(6) 0.000
N34 0.020(4) 0.029(5) 0.018(4) -0.006(4) 0.005(3) 0.003(4)
N36 0.018(6) 0.025(7) 0.024(6) 0.000 0.000(5) 0.000
N42 0.038(6) 0.035(6) 0.034(5) -0.004(4) 0.004(4) 0.000(5)
N44 0.027(4) 0.016(4) 0.027(4) -0.010(4) 0.012(4) -0.004(4)
N46 0.053(6) 0.019(5) 0.040(5) 0.005(4) 0.023(5) 0.009(5)
N48 0.025(5) 0.030(5) 0.032(5) 0.002(4) 0.006(4) -0.006(4)
O51 0.033(5) 0.076(7) 0.094(7) 0.061(6) 0.023(5) 0.012(5)
O53 0.031(5) 0.104(8) 0.048(5) -0.053(5) -0.003(4) 0.013(5)
O54 0.032(4) 0.023(4) 0.029(4) 0.002(3) 0.017(3) 0.001(3)
O55 0.021(5) 0.038(9) 0.038(8) -0.016(6) 0.003(5) 0.003(7)
O55' 0.022(6) 0.036(10) 0.038(8) -0.018(6) -0.003(6) 0.010(8)
O1W 0.044(5) 0.031(5) 0.056(5) -0.012(4) 0.028(4) -0.007(4)
O2W 0.038(4) 0.044(5) 0.026(4) 0.008(3) 0.007(3) 0.005(4)
O3W 0.047(5) 0.052(6) 0.035(4) -0.005(4) 0.003(4) -0.003(4)
O4W 0.057(6) 0.100(8) 0.079(7) -0.064(6) 0.046(5) -0.044(6)
O5W 0.035(6) 0.033(6) 0.027(5) 0.000 0.014(5) 0.000
O7W 0.023(5) 0.051(7) 0.018(5) 0.000 0.001(4) 0.000
O6W 0.033(9) 0.046(10) 0.032(8) 0.007(7) -0.008(7) 0.001(8)
O8W 0.136(19) 0.031(10) 0.029(9) -0.005(7) 0.001(10) 0.045(11)
O9W 0.120(18) 0.058(15) 0.066(14) 0.015(13) -0.003(13) 0.045(17)

_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
Nd1 O55' 2.425(17) . ?
Nd1 O51 2.482(8) . ?
Nd1 O54 2.496(6) . ?
Nd1 N34 2.515(8) 1_654 ?
Nd1 O55 2.518(14) . ?
Nd1 N46 2.525(9) 3_766 ?
Nd1 O53 2.528(7) . ?
Nd1 N44 2.555(7) . ?
Nd1 N48 2.571(9) 1_655 ?
Nd1 O52 2.59(3) . ?
Nd1 O52' 2.62(2) . ?
Ru2 C33 1.970(9) 4_565 ?
Ru2 C33 1.970(9) . ?
Ru2 C35 2.022(15) . ?
Ru2 C31 2.032(17) . ?
Ru2 N15 2.104(7) 4_565 ?
Ru2 N15 2.104(7) . ?
Ru3 C45 1.975(10) . ?
Ru3 C43 1.978(9) . ?
Ru3 C47 1.998(10) . ?
Ru3 C41 2.040(10) . ?
Ru3 N22 2.111(8) . ?
Ru3 N12 2.115(7) . ?
C11 N12 1.360(11) . ?
C11 C16 1.388(11) . ?
C11 C21 1.427(11) . ?
C13 N12 1.324(11) . ?
C13 C14 1.404(12) . ?
C13 H13 0.9300 . ?
C14 N15 1.329(12) . ?
C14 H14 0.9300 . ?
C16 N15 1.365(10) . ?
C16 C16 1.415(17) 4_565 ?
C21 N22 1.358(10) . ?
C21 C21 1.396(17) 4_565 ?
C23 N22 1.324(11) . ?
C23 C23 1.430(18) 4_565 ?
C23 H23 0.9300 . ?
C31 N32 1.155(18) . ?
C33 N34 1.166(11) . ?
C35 N36 1.168(17) . ?
C41 N42 1.161(12) . ?
C43 N44 1.163(11) . ?
C45 N46 1.149(12) . ?
C47 N48 1.171(12) . ?
N34 Nd1 2.515(8) 1_456 ?
N46 Nd1 2.525(9) 3_766 ?
N48 Nd1 2.571(9) 1_455 ?
O51 H51A 0.8573 . ?
O51 H51B 0.8559 . ?
O52 O52' 0.74(3) . ?
O53 H53A 0.8519 . ?
O53 H53B 0.8660 . ?
O54 H54A 0.8533 . ?
O54 H54B 0.8436 . ?
O9W O9W 1.20(4) 3_767 ?

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
O55' Nd1 O51 114.1(6) . . ?
O55' Nd1 O54 95.5(6) . . ?
O51 Nd1 O54 136.7(2) . . ?
O55' Nd1 N34 75.2(4) . 1_654 ?
O51 Nd1 N34 86.0(3) . 1_654 ?
O54 Nd1 N34 71.2(2) . 1_654 ?
O55' Nd1 O55 22.1(5) . . ?
O51 Nd1 O55 133.0(4) . . ?
O54 Nd1 O55 73.5(4) . . ?
N34 Nd1 O55 70.3(3) 1_654 . ?
O55' Nd1 N46 79.4(5) . 3_766 ?
O51 Nd1 N46 75.6(3) . 3_766 ?
O54 Nd1 N46 143.8(2) . 3_766 ?
N34 Nd1 N46 138.9(3) 1_654 3_766 ?
O55 Nd1 N46 96.1(4) . 3_766 ?
O55' Nd1 O53 138.3(4) . . ?
O51 Nd1 O53 89.2(3) . . ?
O54 Nd1 O53 88.6(3) . . ?
N34 Nd1 O53 143.6(3) 1_654 . ?
O55 Nd1 O53 133.4(4) . . ?
N46 Nd1 O53 73.5(3) 3_766 . ?
O55' Nd1 N44 74.4(5) . . ?
O51 Nd1 N44 143.6(3) . . ?
O54 Nd1 N44 72.7(2) . . ?
N34 Nd1 N44 129.5(3) 1_654 . ?
O55 Nd1 N44 66.3(3) . . ?
N46 Nd1 N44 71.4(3) 3_766 . ?
O53 Nd1 N44 67.3(3) . . ?
O55' Nd1 N48 153.2(5) . 1_655 ?
O51 Nd1 N48 68.7(3) . 1_655 ?
O54 Nd1 N48 70.9(2) . 1_655 ?
N34 Nd1 N48 78.5(3) 1_654 1_655 ?
O55 Nd1 N48 138.5(4) . 1_655 ?
N46 Nd1 N48 125.3(3) 3_766 1_655 ?
O53 Nd1 N48 66.2(3) . 1_655 ?
N44 Nd1 N48 120.4(3) . 1_655 ?
O55' Nd1 O52 62.6(12) . . ?
O51 Nd1 O52 51.8(11) . . ?
O54 Nd1 O52 136.9(7) . . ?
N34 Nd1 O52 67.5(7) 1_654 . ?
O55 Nd1 O52 81.4(11) . . ?
N46 Nd1 O52 72.2(8) 3_766 . ?
O53 Nd1 O52 133.1(8) . . ?
N44 Nd1 O52 127.4(11) . . ?
N48 Nd1 O52 111.4(11) 1_655 . ?
O55' Nd1 O52' 47.8(9) . . ?
O51 Nd1 O52' 66.3(7) . . ?
O54 Nd1 O52' 134.0(5) . . ?
N34 Nd1 O52' 72.8(5) 1_654 . ?
O55 Nd1 O52' 68.1(7) . . ?
N46 Nd1 O52' 66.2(5) 3_766 . ?
O53 Nd1 O52' 136.6(5) . . ?
N44 Nd1 O52' 111.8(7) . . ?
N48 Nd1 O52' 127.5(7) 1_655 . ?
O52 Nd1 O52' 16.2(8) . . ?
C33 Ru2 C33 94.4(5) 4_565 . ?
C33 Ru2 C35 91.6(3) 4_565 . ?
C33 Ru2 C35 91.6(3) . . ?
C33 Ru2 C31 88.5(3) 4_565 . ?
C33 Ru2 C31 88.5(3) . . ?
C35 Ru2 C31 179.9(5) . . ?
C33 Ru2 N15 92.9(3) 4_565 4_565 ?
C33 Ru2 N15 172.7(3) . 4_565 ?
C35 Ru2 N15 88.9(3) . 4_565 ?
C31 Ru2 N15 91.0(3) . 4_565 ?
C33 Ru2 N15 172.7(3) 4_565 . ?
C33 Ru2 N15 92.9(3) . . ?
C35 Ru2 N15 88.9(3) . . ?
C31 Ru2 N15 91.0(3) . . ?
N15 Ru2 N15 79.8(4) 4_565 . ?
C45 Ru3 C43 94.6(4) . . ?
C45 Ru3 C47 88.9(4) . . ?
C43 Ru3 C47 88.6(4) . . ?
C45 Ru3 C41 86.3(4) . . ?
C43 Ru3 C41 88.7(4) . . ?
C47 Ru3 C41 174.3(4) . . ?
C45 Ru3 N22 172.7(3) . . ?
C43 Ru3 N22 92.7(3) . . ?
C47 Ru3 N22 90.7(3) . . ?
C41 Ru3 N22 94.5(3) . . ?
C45 Ru3 N12 93.0(3) . . ?
C43 Ru3 N12 172.4(3) . . ?
C47 Ru3 N12 92.0(3) . . ?
C41 Ru3 N12 91.3(3) . . ?
N22 Ru3 N12 79.7(3) . . ?
N12 C11 C16 122.3(8) . . ?
N12 C11 C21 117.8(7) . . ?
C16 C11 C21 119.9(8) . . ?
N12 C13 C14 123.2(9) . . ?
N12 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
N15 C14 C13 121.9(8) . . ?
N15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
N15 C16 C11 121.6(8) . . ?
N15 C16 C16 118.1(5) . 4_565 ?
C11 C16 C16 120.3(5) . 4_565 ?
N22 C21 C21 121.7(5) . 4_565 ?
N22 C21 C11 118.4(8) . . ?
C21 C21 C11 119.8(5) 4_565 . ?
N22 C23 C23 121.7(5) . 4_565 ?
N22 C23 H23 119.1 . . ?
C23 C23 H23 119.1 4_565 . ?
N32 C31 Ru2 178.0(11) . . ?
N34 C33 Ru2 175.4(8) . . ?
N36 C35 Ru2 175.8(11) . . ?
N42 C41 Ru3 174.4(9) . . ?
N44 C43 Ru3 176.0(8) . . ?
N46 C45 Ru3 176.0(8) . . ?
N48 C47 Ru3 178.0(9) . . ?
C13 N12 C11 115.2(7) . . ?
C13 N12 Ru3 132.7(6) . . ?
C11 N12 Ru3 112.1(5) . . ?
C14 N15 C16 115.8(7) . . ?
C14 N15 Ru2 132.2(6) . . ?
C16 N15 Ru2 112.0(6) . . ?
C23 N22 C21 116.5(8) . . ?
C23 N22 Ru3 131.5(6) . . ?
C21 N22 Ru3 112.0(5) . . ?
C33 N34 Nd1 171.2(7) . 1_456 ?
C43 N44 Nd1 167.5(7) . . ?
C45 N46 Nd1 157.6(9) . 3_766 ?
C47 N48 Nd1 155.7(7) . 1_455 ?
Nd1 O51 H51A 120.1 . . ?
Nd1 O51 H51B 137.1 . . ?
H51A O51 H51B 102.4 . . ?
O52' O52 Nd1 84(3) . . ?
O52 O52' Nd1 80(3) . . ?
Nd1 O53 H53A 115.9 . . ?
Nd1 O53 H53B 132.4 . . ?
H53A O53 H53B 104.4 . . ?
Nd1 O54 H54A 113.6 . . ?
Nd1 O54 H54B 121.3 . . ?
H54A O54 H54B 104.3 . . ?

loop_
_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
N12 C13 C14 N15 1.0(16) . . . . ?
N12 C11 C16 N15 -1.0(14) . . . . ?
C21 C11 C16 N15 178.7(8) . . . . ?
N12 C11 C16 C16 -179.9(6) . . . 4_565 ?
C21 C11 C16 C16 -0.2(11) . . . 4_565 ?
N12 C11 C21 N22 0.0(13) . . . . ?
C16 C11 C21 N22 -179.7(8) . . . . ?
N12 C11 C21 C21 180.0(6) . . . 4_565 ?
C16 C11 C21 C21 0.2(11) . . . 4_565 ?
C33 Ru2 C31 N32 -47.2(3) 4_565 . . . ?
C33 Ru2 C31 N32 47.2(3) . . . . ?
C35 Ru2 C31 N32 -180.0(18) . . . . ?
N15 Ru2 C31 N32 -140.1(2) 4_565 . . . ?
N15 Ru2 C31 N32 140.1(2) . . . . ?
C33 Ru2 C33 N34 152(10) 4_565 . . . ?
C35 Ru2 C33 N34 -116(10) . . . . ?
C31 Ru2 C33 N34 64(10) . . . . ?
N15 Ru2 C33 N34 -22(12) 4_565 . . . ?
N15 Ru2 C33 N34 -27(10) . . . . ?
C33 Ru2 C35 N36 -132.8(3) 4_565 . . . ?
C33 Ru2 C35 N36 132.8(3) . . . . ?
C31 Ru2 C35 N36 0.0(17) . . . . ?
N15 Ru2 C35 N36 -39.9(2) 4_565 . . . ?
N15 Ru2 C35 N36 39.9(2) . . . . ?
C45 Ru3 C41 N42 -34(8) . . . . ?
C43 Ru3 C41 N42 61(8) . . . . ?
C47 Ru3 C41 N42 -2(11) . . . . ?
N22 Ru3 C41 N42 153(8) . . . . ?
N12 Ru3 C41 N42 -127(8) . . . . ?
C45 Ru3 C43 N44 173(12) . . . . ?
C47 Ru3 C43 N44 -98(12) . . . . ?
C41 Ru3 C43 N44 87(12) . . . . ?
N22 Ru3 C43 N44 -7(12) . . . . ?
N12 Ru3 C43 N44 -3(13) . . . . ?
C43 Ru3 C45 N46 -150(14) . . . . ?
C47 Ru3 C45 N46 121(14) . . . . ?
C41 Ru3 C45 N46 -62(14) . . . . ?
N22 Ru3 C45 N46 35(16) . . . . ?
N12 Ru3 C45 N46 29(14) . . . . ?
C45 Ru3 C47 N48 56(27) . . . . ?
C43 Ru3 C47 N48 -39(27) . . . . ?
C41 Ru3 C47 N48 23(29) . . . . ?
N22 Ru3 C47 N48 -131(27) . . . . ?
N12 Ru3 C47 N48 149(27) . . . . ?
C14 C13 N12 C11 -0.6(14) . . . . ?
C14 C13 N12 Ru3 -178.5(7) . . . . ?
C16 C11 N12 C13 0.6(13) . . . . ?
C21 C11 N12 C13 -179.2(9) . . . . ?
C16 C11 N12 Ru3 178.9(7) . . . . ?
C21 C11 N12 Ru3 -0.8(10) . . . . ?
C45 Ru3 N12 C13 -1.8(9) . . . . ?
C43 Ru3 N12 C13 175(2) . . . . ?
C47 Ru3 N12 C13 -90.8(9) . . . . ?
C41 Ru3 N12 C13 84.5(9) . . . . ?
N22 Ru3 N12 C13 178.9(9) . . . . ?
C45 Ru3 N12 C11 -179.8(7) . . . . ?
C43 Ru3 N12 C11 -3(3) . . . . ?
C47 Ru3 N12 C11 91.3(7) . . . . ?
C41 Ru3 N12 C11 -93.4(7) . . . . ?
N22 Ru3 N12 C11 0.9(6) . . . . ?
C13 C14 N15 C16 -1.4(14) . . . . ?
C13 C14 N15 Ru2 178.8(7) . . . . ?
C11 C16 N15 C14 1.4(13) . . . . ?
C16 C16 N15 C14 -179.7(6) 4_565 . . . ?
C11 C16 N15 Ru2 -178.8(7) . . . . ?
C16 C16 N15 Ru2 0.2(6) 4_565 . . . ?
C33 Ru2 N15 C14 -175(2) 4_565 . . . ?
C33 Ru2 N15 C14 -1.0(9) . . . . ?
C35 Ru2 N15 C14 90.6(9) . . . . ?
C31 Ru2 N15 C14 -89.5(9) . . . . ?
N15 Ru2 N15 C14 179.6(7) 4_565 . . . ?
C33 Ru2 N15 C16 5(3) 4_565 . . . ?
C33 Ru2 N15 C16 179.1(6) . . . . ?
C35 Ru2 N15 C16 -89.3(6) . . . . ?
C31 Ru2 N15 C16 90.6(6) . . . . ?
N15 Ru2 N15 C16 -0.2(7) 4_565 . . . ?
C23 C23 N22 C21 -1.1(9) 4_565 . . . ?
C23 C23 N22 Ru3 179.2(4) 4_565 . . . ?
C21 C21 N22 C23 1.1(9) 4_565 . . . ?
C11 C21 N22 C23 -179.0(8) . . . . ?
C21 C21 N22 Ru3 -179.14(17) 4_565 . . . ?
C11 C21 N22 Ru3 0.8(10) . . . . ?
C45 Ru3 N22 C23 173(2) . . . . ?
C43 Ru3 N22 C23 -1.8(8) . . . . ?
C47 Ru3 N22 C23 86.9(8) . . . . ?
C41 Ru3 N22 C23 -90.7(8) . . . . ?
N12 Ru3 N22 C23 178.8(8) . . . . ?
C45 Ru3 N22 C21 -7(3) . . . . ?
C43 Ru3 N22 C21 178.5(6) . . . . ?
C47 Ru3 N22 C21 -92.8(6) . . . . ?
C41 Ru3 N22 C21 89.6(6) . . . . ?
N12 Ru3 N22 C21 -0.9(6) . . . . ?
Ru2 C33 N34 Nd1 -106(10) . . . 1_456 ?
Ru3 C43 N44 Nd1 -45(14) . . . . ?
O55' Nd1 N44 C43 129(3) . . . . ?
O51 Nd1 N44 C43 -121(3) . . . . ?
O54 Nd1 N44 C43 28(3) . . . . ?
N34 Nd1 N44 C43 74(3) 1_654 . . . ?
O55 Nd1 N44 C43 107(3) . . . . ?
N46 Nd1 N44 C43 -147(3) 3_766 . . . ?
O53 Nd1 N44 C43 -68(3) . . . . ?
N48 Nd1 N44 C43 -27(3) 1_655 . . . ?
O52 Nd1 N44 C43 164(3) . . . . ?
O52' Nd1 N44 C43 159(3) . . . . ?
Ru3 C45 N46 Nd1 -129(13) . . . 3_766 ?
Ru3 C47 N48 Nd1 -109(27) . . . 1_455 ?
O55' Nd1 O52 O52' 21(3) . . . . ?
O51 Nd1 O52 O52' -151(4) . . . . ?
O54 Nd1 O52 O52' 88(4) . . . . ?
N34 Nd1 O52 O52' 106(3) 1_654 . . . ?
O55 Nd1 O52 O52' 34(3) . . . . ?
N46 Nd1 O52 O52' -66(3) 3_766 . . . ?
O53 Nd1 O52 O52' -110(3) . . . . ?
N44 Nd1 O52 O52' -17(4) . . . . ?
N48 Nd1 O52 O52' 173(3) 1_655 . . . ?
O55' Nd1 O52' O52 -154(4) . . . . ?
O51 Nd1 O52' O52 25(3) . . . . ?
O54 Nd1 O52' O52 -108(3) . . . . ?
N34 Nd1 O52' O52 -69(3) 1_654 . . . ?
O55 Nd1 O52' O52 -144(3) . . . . ?
N46 Nd1 O52' O52 109(3) 3_766 . . . ?
O53 Nd1 O52' O52 86(3) . . . . ?
N44 Nd1 O52' O52 165(3) . . . . ?
N48 Nd1 O52' O52 -9(4) 1_655 . . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        27.68
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         1.725
_refine_diff_density_min         -1.673
_refine_diff_density_rms         0.230