# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_year                    2011
_journal_volume                  40
_journal_page_first              11363

_publ_contact_author_name        'Wei, Qiao-hua'
_publ_contact_author_email       qhw76@fzu.edu.cn

_publ_section_title              
;
Mono- and Dinuclear Ru (II) Complexes of 1,4-bis(3-(2-pyridyl)pyrazol
-1-ylmethyl)benzene): Synthesis, Structure, Photophysical Properties
and Electrochemiluminescent Determination of Diuretic Furosemide
;
loop_
_publ_author_name
'Qiao-Hua Wei'
'Yan-Fang Lei'
'Ya-Nan Duan'
'Fan-Nan Xiao'
'Mei-Jin Li'
'Guo Nan Chen'

# Attachment '- crystal data.CIF'

data_Compoumd_2
_database_code_depnum_ccdc_archive 'CCDC 831045'
#TrackingRef '- crystal data.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H52 F24 N14 P4 Ru2'
_chemical_formula_weight         1799.22

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.239(3)
_cell_length_b                   12.112(4)
_cell_length_c                   14.700(5)
_cell_angle_alpha                88.667(9)
_cell_angle_beta                 86.512(7)
_cell_angle_gamma                73.320(8)
_cell_volume                     1743.1(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4168
_cell_measurement_theta_min      2.0796
_cell_measurement_theta_max      27.4680

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             898
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_T_max  0.9385
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13195
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7607
_reflns_number_gt                5526
_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^)+(0.1621P)^2^+3.7165P] 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    contr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7607
_refine_ls_number_parameters     482
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.2632
_refine_ls_wR_factor_gt          0.1998
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      2.563
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 1.07887(11) 1.23809(10) 1.26600(7) 0.0384(5) Uani 1 1 d . . .
P1 P 1.4934(5) 1.5254(5) 1.2842(5) 0.0760(17) Uani 1 1 d D . .
P2 P 0.6499(6) 0.9379(5) 1.2488(4) 0.0629(13) Uani 1 1 d . . .
F1 F 1.481(3) 1.410(2) 1.324(2) 0.118(10) Uiso 0.50 1 d PDU A 1
F2 F 1.398(3) 1.603(3) 1.3535(19) 0.112(9) Uiso 0.50 1 d PDU A 1
F3 F 1.572(3) 1.450(2) 1.1976(16) 0.090(7) Uiso 0.50 1 d PDU A 1
F4 F 1.361(2) 1.532(3) 1.2263(19) 0.095(8) Uiso 0.50 1 d PDU A 1
F5 F 1.508(3) 1.630(2) 1.222(2) 0.107(9) Uiso 0.50 1 d PDU A 1
F1' F 1.468(3) 1.483(3) 1.3858(16) 0.130(11) Uiso 0.50 1 d PDU A 2
F2' F 1.436(3) 1.6500(19) 1.3310(19) 0.093(8) Uiso 0.50 1 d PDU A 2
F3' F 1.560(3) 1.4019(19) 1.256(2) 0.115(9) Uiso 0.50 1 d PDU A 2
F4' F 1.348(2) 1.526(3) 1.269(2) 0.102(9) Uiso 0.50 1 d PDU A 2
F5' F 1.523(3) 1.582(3) 1.1967(16) 0.116(10) Uiso 0.50 1 d PDU A 2
F6 F 1.6312(12) 1.5220(13) 1.3245(9) 0.093(4) Uani 1 1 d D A .
F7 F 0.647(3) 1.0627(15) 1.2736(16) 0.146(8) Uani 1 1 d . . .
F8 F 0.562(2) 0.9825(19) 1.1664(11) 0.128(7) Uani 1 1 d . . .
F9 F 0.780(2) 0.929(2) 1.1835(14) 0.146(8) Uani 1 1 d . . .
F10 F 0.664(2) 0.8110(15) 1.2193(12) 0.128(7) Uani 1 1 d . . .
F11 F 0.5216(15) 0.9393(17) 1.3144(11) 0.112(6) Uani 1 1 d . . .
F12 F 0.7443(16) 0.8877(16) 1.3321(11) 0.101(5) Uani 1 1 d . . .
N1 N 1.2160(13) 1.2501(11) 1.1637(9) 0.044(3) Uani 1 1 d . . .
N2 N 0.9763(13) 1.2186(11) 1.1528(9) 0.043(3) Uani 1 1 d . . .
N3 N 0.9334(12) 1.2121(11) 1.3600(9) 0.040(3) Uani 1 1 d . . .
N4 N 1.1304(13) 1.0618(11) 1.2700(9) 0.041(3) Uani 1 1 d . . .
N5 N 1.1999(13) 1.2508(12) 1.3730(8) 0.043(3) Uani 1 1 d . . .
N6 N 1.0282(12) 1.4163(10) 1.2868(8) 0.039(3) Uani 1 1 d . . .
N7 N 0.9389(13) 1.5136(11) 1.2565(9) 0.046(3) Uani 1 1 d . . .
C1 C 1.3313(18) 1.2826(17) 1.1704(13) 0.058(4) Uani 1 1 d . . .
H1A H 1.3543 1.2973 1.2282 0.069 Uiso 1 1 calc R . .
C2 C 1.418(2) 1.295(2) 1.0956(16) 0.077(6) Uani 1 1 d . . .
H2A H 1.4913 1.3248 1.1028 0.092 Uiso 1 1 calc R . .
C3 C 1.391(2) 1.263(2) 1.0110(17) 0.085(7) Uani 1 1 d . . .
H3A H 1.4510 1.2628 0.9608 0.103 Uiso 1 1 calc R . .
C4 C 1.275(2) 1.2299(19) 1.0016(13) 0.072(6) Uani 1 1 d . . .
H4A H 1.2550 1.2088 0.9447 0.086 Uiso 1 1 calc R . .
C5 C 1.1851(19) 1.2280(15) 1.0775(11) 0.052(4) Uani 1 1 d . . .
C6 C 1.0559(18) 1.2019(14) 1.0737(10) 0.049(4) Uani 1 1 d . . .
C7 C 1.008(2) 1.1665(18) 0.9953(14) 0.071(6) Uani 1 1 d . . .
H7A H 1.0620 1.1567 0.9410 0.085 Uiso 1 1 calc R . .
C8 C 0.885(3) 1.147(2) 0.9983(16) 0.079(7) Uani 1 1 d . . .
H8A H 0.8543 1.1202 0.9471 0.095 Uiso 1 1 calc R . .
C9 C 0.804(2) 1.166(2) 1.0784(17) 0.079(6) Uani 1 1 d . . .
H9A H 0.7181 1.1549 1.0810 0.095 Uiso 1 1 calc R . .
C10 C 0.8525(18) 1.2030(16) 1.1551(13) 0.054(4) Uani 1 1 d . . .
H10A H 0.7976 1.2169 1.2087 0.065 Uiso 1 1 calc R . .
C11 C 0.8351(18) 1.2951(16) 1.4056(12) 0.055(4) Uani 1 1 d . . .
H11A H 0.8321 1.3719 1.3954 0.066 Uiso 1 1 calc R . .
C12 C 0.741(2) 1.2702(19) 1.4656(13) 0.064(5) Uani 1 1 d . . .
H12A H 0.6727 1.3293 1.4940 0.077 Uiso 1 1 calc R . .
C13 C 0.747(2) 1.1575(19) 1.4841(13) 0.064(5) Uani 1 1 d . . .
H13A H 0.6860 1.1394 1.5276 0.077 Uiso 1 1 calc R . .
C14 C 0.8431(19) 1.0717(18) 1.4376(13) 0.059(4) Uani 1 1 d . . .
H14A H 0.8454 0.9950 1.4474 0.071 Uiso 1 1 calc R . .
C15 C 0.9363(15) 1.0993(14) 1.3763(10) 0.043(3) Uani 1 1 d . . .
C16 C 1.0450(16) 1.0145(13) 1.3236(11) 0.045(3) Uani 1 1 d . . .
C17 C 1.0601(19) 0.9002(15) 1.3242(13) 0.056(4) Uani 1 1 d . . .
H17A H 0.9964 0.8712 1.3567 0.067 Uiso 1 1 calc R . .
C18 C 1.171(2) 0.8249(16) 1.2760(15) 0.062(5) Uani 1 1 d . . .
H18A H 1.1839 0.7457 1.2770 0.074 Uiso 1 1 calc R . .
C19 C 1.260(2) 0.8723(15) 1.2274(12) 0.057(4) Uani 1 1 d . . .
H19A H 1.3366 0.8247 1.1959 0.069 Uiso 1 1 calc R . .
C20 C 1.2383(17) 0.9890(14) 1.2250(12) 0.051(4) Uani 1 1 d . . .
H20A H 1.2998 1.0192 1.1911 0.061 Uiso 1 1 calc R . .
C31 C 1.2901(17) 1.1624(17) 1.4108(12) 0.057(4) Uani 1 1 d . . .
H31A H 1.3036 1.0886 1.3884 0.069 Uiso 1 1 calc R . .
C32 C 1.364(2) 1.1778(19) 1.4821(13) 0.064(5) Uani 1 1 d . . .
H32A H 1.4243 1.1142 1.5080 0.076 Uiso 1 1 calc R . .
C33 C 1.349(2) 1.283(2) 1.5146(13) 0.066(5) Uani 1 1 d . . .
H33A H 1.4004 1.2928 1.5623 0.080 Uiso 1 1 calc R . .
C34 C 1.2568(19) 1.3768(17) 1.4760(12) 0.054(4) Uani 1 1 d . . .
H34A H 1.2439 1.4508 1.4981 0.065 Uiso 1 1 calc R . .
C35 C 1.1851(16) 1.3586(14) 1.4050(10) 0.044(3) Uani 1 1 d . . .
C36 C 1.0874(16) 1.4498(14) 1.3567(10) 0.046(3) Uani 1 1 d . . .
C37 C 1.036(2) 1.5678(15) 1.3688(12) 0.056(4) Uani 1 1 d . . .
H37A H 1.0600 1.6123 1.4122 0.068 Uiso 1 1 calc R . .
C38 C 0.945(2) 1.6045(15) 1.3045(13) 0.059(4) Uani 1 1 d . . .
H38A H 0.8939 1.6805 1.2950 0.070 Uiso 1 1 calc R . .
C39 C 0.8580(16) 1.5124(15) 1.1793(11) 0.050(4) Uani 1 1 d . . .
H39A H 0.7821 1.5822 1.1804 0.060 Uiso 1 1 calc R . .
H39B H 0.8203 1.4477 1.1862 0.060 Uiso 1 1 calc R . .
C40 C 0.9358(16) 1.5040(14) 1.0856(11) 0.047(3) Uani 1 1 d . . .
C41 C 0.8778(16) 1.4744(16) 1.0122(11) 0.051(4) Uani 1 1 d . . .
H41A H 0.7949 1.4572 1.0202 0.062 Uiso 1 1 calc R . .
C42 C 1.0588(17) 1.5304(16) 1.0736(12) 0.052(4) Uani 1 1 d . . .
H42A H 1.0985 1.5512 1.1232 0.062 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.0379(7) 0.0360(8) 0.0373(7) -0.0053(5) -0.0012(5) -0.0041(5)
P1 0.045(3) 0.058(3) 0.118(5) -0.002(3) 0.019(3) -0.008(2)
P2 0.059(3) 0.060(3) 0.065(3) -0.012(2) 0.000(2) -0.009(2)
F6 0.068(8) 0.120(12) 0.076(8) -0.008(8) -0.003(6) -0.002(8)
F7 0.19(2) 0.078(12) 0.163(19) -0.027(12) -0.010(16) -0.026(13)
F8 0.128(14) 0.161(18) 0.081(10) 0.023(10) -0.029(10) -0.017(13)
F9 0.122(14) 0.22(2) 0.108(14) -0.017(14) 0.045(11) -0.069(15)
F10 0.19(2) 0.093(12) 0.103(12) -0.030(9) -0.002(13) -0.043(12)
F11 0.067(8) 0.167(17) 0.090(10) 0.008(10) 0.009(7) -0.015(9)
F12 0.086(9) 0.134(13) 0.087(10) 0.009(9) -0.019(8) -0.034(9)
N1 0.045(7) 0.041(7) 0.042(6) -0.008(5) 0.000(5) -0.004(6)
N2 0.042(6) 0.039(7) 0.045(7) -0.001(5) -0.008(5) -0.005(5)
N3 0.035(6) 0.038(7) 0.045(6) -0.001(5) 0.001(5) -0.006(5)
N4 0.039(6) 0.036(6) 0.045(6) -0.007(5) -0.004(5) -0.006(5)
N5 0.041(6) 0.047(7) 0.039(6) -0.010(5) -0.004(5) -0.011(6)
N6 0.039(6) 0.032(6) 0.041(6) 0.000(5) 0.007(5) -0.005(5)
N7 0.046(7) 0.035(7) 0.050(7) 0.002(5) 0.007(6) -0.002(5)
C1 0.052(9) 0.063(11) 0.057(10) -0.012(8) 0.008(8) -0.017(8)
C2 0.050(10) 0.095(17) 0.082(15) -0.009(12) 0.009(10) -0.017(11)
C3 0.070(14) 0.103(19) 0.074(14) -0.004(13) 0.035(11) -0.016(13)
C4 0.092(15) 0.069(13) 0.048(10) -0.009(9) 0.021(10) -0.016(11)
C5 0.064(10) 0.046(9) 0.038(7) -0.007(6) 0.002(7) -0.005(8)
C6 0.063(10) 0.040(8) 0.037(7) -0.005(6) -0.006(7) -0.005(7)
C7 0.091(15) 0.066(13) 0.052(10) -0.017(9) -0.014(10) -0.013(11)
C8 0.095(16) 0.079(15) 0.068(13) -0.013(11) -0.038(12) -0.023(13)
C9 0.077(14) 0.081(15) 0.087(16) 0.009(12) -0.040(13) -0.031(12)
C10 0.049(9) 0.056(10) 0.056(10) 0.004(8) -0.014(7) -0.012(8)
C11 0.056(10) 0.048(9) 0.053(9) -0.011(7) 0.011(8) -0.004(8)
C12 0.054(10) 0.074(13) 0.059(10) -0.008(9) 0.015(8) -0.010(9)
C13 0.053(10) 0.081(14) 0.058(10) -0.002(9) 0.005(8) -0.021(10)
C14 0.050(9) 0.062(11) 0.066(11) 0.002(9) -0.002(8) -0.015(8)
C15 0.042(7) 0.046(8) 0.042(7) 0.001(6) -0.007(6) -0.012(6)
C16 0.046(8) 0.037(8) 0.052(8) -0.002(6) -0.014(7) -0.012(6)
C17 0.057(10) 0.047(10) 0.067(11) 0.004(8) -0.009(8) -0.017(8)
C18 0.061(11) 0.038(9) 0.085(13) -0.007(8) -0.015(10) -0.008(8)
C19 0.065(11) 0.041(9) 0.056(10) -0.008(7) -0.013(8) 0.004(8)
C20 0.046(8) 0.041(9) 0.058(9) -0.009(7) -0.008(7) -0.001(7)
C31 0.047(9) 0.064(11) 0.056(10) -0.012(8) -0.010(7) -0.005(8)
C32 0.057(10) 0.076(13) 0.056(10) 0.006(9) -0.021(8) -0.013(9)
C33 0.059(11) 0.090(15) 0.057(10) -0.014(10) -0.014(9) -0.030(11)
C34 0.062(10) 0.056(10) 0.049(9) -0.013(8) 0.001(8) -0.023(8)
C35 0.043(8) 0.045(8) 0.043(8) -0.010(6) 0.007(6) -0.013(7)
C36 0.047(8) 0.046(9) 0.041(7) -0.008(6) 0.006(6) -0.008(7)
C37 0.074(12) 0.041(9) 0.053(9) -0.010(7) 0.002(8) -0.015(8)
C38 0.077(12) 0.036(9) 0.056(10) -0.003(7) 0.009(9) -0.008(8)
C39 0.038(7) 0.050(9) 0.053(9) 0.003(7) 0.003(7) 0.002(7)
C40 0.045(8) 0.042(8) 0.048(8) 0.005(6) 0.008(6) -0.008(7)
C41 0.038(8) 0.065(11) 0.050(9) 0.003(8) 0.002(6) -0.014(7)
C42 0.044(8) 0.056(10) 0.054(9) -0.001(7) -0.003(7) -0.011(7)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.027(13) . ?
Ru1 N4 2.047(13) . ?
Ru1 N3 2.056(12) . ?
Ru1 N2 2.073(13) . ?
Ru1 N6 2.095(12) . ?
Ru1 N5 2.095(12) . ?
P1 F5' 1.499(19) . ?
P1 F2 1.504(19) . ?
P1 F3' 1.510(19) . ?
P1 F4' 1.520(19) . ?
P1 F1 1.539(19) . ?
P1 F6 1.553(13) . ?
P1 F5 1.581(19) . ?
P1 F1' 1.60(2) . ?
P1 F2' 1.608(19) . ?
P1 F3 1.616(18) . ?
P1 F4 1.623(19) . ?
P2 F8 1.547(17) . ?
P2 F7 1.555(18) . ?
P2 F10 1.570(17) . ?
P2 F9 1.577(18) . ?
P2 F11 1.578(16) . ?
P2 F12 1.604(16) . ?
N1 C1 1.36(2) . ?
N1 C5 1.37(2) . ?
N2 C10 1.33(2) . ?
N2 C6 1.36(2) . ?
N3 C11 1.36(2) . ?
N3 C15 1.37(2) . ?
N4 C20 1.35(2) . ?
N4 C16 1.38(2) . ?
N5 C31 1.33(2) . ?
N5 C35 1.36(2) . ?
N6 C36 1.35(2) . ?
N6 N7 1.353(17) . ?
N7 C38 1.34(2) . ?
N7 C39 1.45(2) . ?
C1 C2 1.41(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.38(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.38(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.40(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.45(3) . ?
C6 C7 1.40(2) . ?
C7 C8 1.35(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.38(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.39(3) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.36(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.37(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.37(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.38(2) . ?
C14 H14A 0.9300 . ?
C15 C16 1.47(2) . ?
C16 C17 1.35(2) . ?
C17 C18 1.40(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.37(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.37(2) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C31 C32 1.37(2) . ?
C31 H31A 0.9300 . ?
C32 C33 1.33(3) . ?
C32 H32A 0.9300 . ?
C33 C34 1.39(3) . ?
C33 H33A 0.9300 . ?
C34 C35 1.37(2) . ?
C34 H34A 0.9300 . ?
C35 C36 1.46(2) . ?
C36 C37 1.39(2) . ?
C37 C38 1.35(3) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.54(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.37(2) . ?
C40 C42 1.39(2) . ?
C41 C42 1.38(2) 2_787 ?
C41 H41A 0.9300 . ?
C42 C41 1.38(2) 2_787 ?
C42 H42A 0.9300 . ?

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
N1 Ru1 N4 96.4(5) . . ?
N1 Ru1 N3 173.1(5) . . ?
N4 Ru1 N3 79.0(5) . . ?
N1 Ru1 N2 78.9(5) . . ?
N4 Ru1 N2 83.4(5) . . ?
N3 Ru1 N2 95.4(5) . . ?
N1 Ru1 N6 90.4(5) . . ?
N4 Ru1 N6 169.9(5) . . ?
N3 Ru1 N6 94.8(5) . . ?
N2 Ru1 N6 105.2(5) . . ?
N1 Ru1 N5 96.3(5) . . ?
N4 Ru1 N5 94.6(5) . . ?
N3 Ru1 N5 89.2(5) . . ?
N2 Ru1 N5 174.5(5) . . ?
N6 Ru1 N5 77.2(5) . . ?
F5' P1 F2 116.3(19) . . ?
F5' P1 F3' 97.7(18) . . ?
F2 P1 F3' 144.8(19) . . ?
F5' P1 F4' 98.9(17) . . ?
F2 P1 F4' 70.7(18) . . ?
F3' P1 F4' 96.5(16) . . ?
F5' P1 F1 142.1(19) . . ?
F2 P1 F1 97.3(17) . . ?
F3' P1 F1 47.5(16) . . ?
F4' P1 F1 75.1(17) . . ?
F5' P1 F6 94.3(14) . . ?
F2 P1 F6 98.9(13) . . ?
F3' P1 F6 86.7(13) . . ?
F4' P1 F6 165.9(15) . . ?
F1 P1 F6 97.5(13) . . ?
F5' P1 F5 25.2(16) . . ?
F2 P1 F5 93.3(16) . . ?
F3' P1 F5 121.7(18) . . ?
F4' P1 F5 101.7(18) . . ?
F1 P1 F5 167.0(18) . . ?
F6 P1 F5 88.1(13) . . ?
F5' P1 F1' 170.3(19) . . ?
F2 P1 F1' 57.7(17) . . ?
F3' P1 F1' 89.7(16) . . ?
F4' P1 F1' 86.4(16) . . ?
F1 P1 F1' 47.1(16) . . ?
F6 P1 F1' 79.9(13) . . ?
F5 P1 F1' 145.8(17) . . ?
F5' P1 F2' 89.8(16) . . ?
F2 P1 F2' 31.0(14) . . ?
F3' P1 F2' 169.6(16) . . ?
F4' P1 F2' 89.4(15) . . ?
F1 P1 F2' 126.9(17) . . ?
F6 P1 F2' 85.5(11) . . ?
F5 P1 F2' 65.0(15) . . ?
F1' P1 F2' 82.1(15) . . ?
F5' P1 F3 58.5(16) . . ?
F2 P1 F3 169.3(16) . . ?
F3' P1 F3 39.2(14) . . ?
F4' P1 F3 100.2(17) . . ?
F1 P1 F3 85.3(15) . . ?
F6 P1 F3 91.0(11) . . ?
F5 P1 F3 82.9(14) . . ?
F1' P1 F3 128.8(16) . . ?
F2' P1 F3 147.8(15) . . ?
F5' P1 F4 76.9(18) . . ?
F2 P1 F4 87.8(15) . . ?
F3' P1 F4 91.6(17) . . ?
F4' P1 F4 23.4(16) . . ?
F1 P1 F4 88.0(15) . . ?
F6 P1 F4 170.7(13) . . ?
F5 P1 F4 85.0(15) . . ?
F1' P1 F4 109.2(17) . . ?
F2' P1 F4 97.2(15) . . ?
F3 P1 F4 82.0(14) . . ?
F8 P2 F7 91.2(12) . . ?
F8 P2 F10 89.1(11) . . ?
F7 P2 F10 175.4(13) . . ?
F8 P2 F9 88.1(12) . . ?
F7 P2 F9 89.4(13) . . ?
F10 P2 F9 86.0(12) . . ?
F8 P2 F11 93.0(10) . . ?
F7 P2 F11 93.6(12) . . ?
F10 P2 F11 91.0(11) . . ?
F9 P2 F11 176.8(13) . . ?
F8 P2 F12 177.9(11) . . ?
F7 P2 F12 90.4(11) . . ?
F10 P2 F12 89.2(10) . . ?
F9 P2 F12 90.6(11) . . ?
F11 P2 F12 88.2(9) . . ?
C1 N1 C5 116.7(15) . . ?
C1 N1 Ru1 127.1(11) . . ?
C5 N1 Ru1 116.1(11) . . ?
C10 N2 C6 120.0(14) . . ?
C10 N2 Ru1 125.3(11) . . ?
C6 N2 Ru1 113.8(10) . . ?
C11 N3 C15 117.8(14) . . ?
C11 N3 Ru1 126.3(11) . . ?
C15 N3 Ru1 115.9(10) . . ?
C20 N4 C16 117.6(14) . . ?
C20 N4 Ru1 126.3(12) . . ?
C16 N4 Ru1 116.1(10) . . ?
C31 N5 C35 118.2(14) . . ?
C31 N5 Ru1 125.1(11) . . ?
C35 N5 Ru1 116.7(11) . . ?
C36 N6 N7 105.4(12) . . ?
C36 N6 Ru1 115.7(10) . . ?
N7 N6 Ru1 138.5(10) . . ?
C38 N7 N6 110.3(14) . . ?
C38 N7 C39 128.1(15) . . ?
N6 N7 C39 121.5(13) . . ?
N1 C1 C2 124.1(18) . . ?
N1 C1 H1A 117.9 . . ?
C2 C1 H1A 117.9 . . ?
C3 C2 C1 118(2) . . ?
C3 C2 H2A 121.1 . . ?
C1 C2 H2A 121.1 . . ?
C4 C3 C2 119.3(19) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 120(2) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
N1 C5 C4 121.3(18) . . ?
N1 C5 C6 114.2(14) . . ?
C4 C5 C6 124.5(17) . . ?
N2 C6 C7 120.0(18) . . ?
N2 C6 C5 115.3(14) . . ?
C7 C6 C5 124.6(17) . . ?
C8 C7 C6 120(2) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C7 C8 C9 119.2(18) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C8 C9 C10 120(2) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
N2 C10 C9 120.9(19) . . ?
N2 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
N3 C11 C12 122.4(18) . . ?
N3 C11 H11A 118.8 . . ?
C12 C11 H11A 118.8 . . ?
C11 C12 C13 119.7(18) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C12 C13 C14 119.2(18) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
C13 C14 C15 119.9(19) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
N3 C15 C14 121.0(16) . . ?
N3 C15 C16 114.5(13) . . ?
C14 C15 C16 124.5(16) . . ?
C17 C16 N4 121.4(16) . . ?
C17 C16 C15 124.3(16) . . ?
N4 C16 C15 114.3(13) . . ?
C16 C17 C18 120.5(17) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C19 C18 C17 117.5(16) . . ?
C19 C18 H18A 121.3 . . ?
C17 C18 H18A 121.3 . . ?
C20 C19 C18 120.4(18) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
N4 C20 C19 122.3(18) . . ?
N4 C20 H20A 118.8 . . ?
C19 C20 H20A 118.8 . . ?
N5 C31 C32 121.5(18) . . ?
N5 C31 H31A 119.2 . . ?
C32 C31 H31A 119.2 . . ?
C33 C32 C31 120.9(19) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C32 C33 C34 118.9(17) . . ?
C32 C33 H33A 120.6 . . ?
C34 C33 H33A 120.6 . . ?
C35 C34 C33 118.8(17) . . ?
C35 C34 H34A 120.6 . . ?
C33 C34 H34A 120.6 . . ?
N5 C35 C34 121.7(16) . . ?
N5 C35 C36 113.9(13) . . ?
C34 C35 C36 124.5(15) . . ?
N6 C36 C37 110.1(15) . . ?
N6 C36 C35 116.4(13) . . ?
C37 C36 C35 133.4(16) . . ?
C38 C37 C36 105.4(16) . . ?
C38 C37 H37A 127.3 . . ?
C36 C37 H37A 127.3 . . ?
N7 C38 C37 108.8(16) . . ?
N7 C38 H38A 125.6 . . ?
C37 C38 H38A 125.6 . . ?
N7 C39 C40 115.1(13) . . ?
N7 C39 H39A 108.5 . . ?
C40 C39 H39A 108.5 . . ?
N7 C39 H39B 108.5 . . ?
C40 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C41 C40 C42 119.7(15) . . ?
C41 C40 C39 118.3(15) . . ?
C42 C40 C39 121.9(16) . . ?
C40 C41 C42 120.5(15) . 2_787 ?
C40 C41 H41A 119.7 . . ?
C42 C41 H41A 119.7 2_787 . ?
C41 C42 C40 119.8(16) 2_787 . ?
C41 C42 H42A 120.1 2_787 . ?
C40 C42 H42A 120.1 . . ?

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.949
_refine_diff_density_max         1.090
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.208