# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  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.
#
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#  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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_bo2563

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Ru(bpy)2(py-SO3)]PF6'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H20 F6 N5 O3 P Ru S'
_chemical_formula_sum            'C29 H26 F6 N7 O3 P Ru S'
_chemical_formula_weight         798.67

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   13.6846(19)
_cell_length_b                   22.956(3)
_cell_length_c                   20.732(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.493(2)
_cell_angle_gamma                90.00
_cell_volume                     6441.4(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    12631
_cell_measurement_theta_min      2.033
_cell_measurement_theta_max      31.502

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3216
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.7726
_exptl_absorpt_correction_T_max  0.8484
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            31872
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         31.50
_reflns_number_total             10684
_reflns_number_gt                9926
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0531P)²+12.6900P] where P=(Fo²+2Fc²)/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     SHELXL
_refine_ls_extinction_coef       0.00093(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10684
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.704385(11) 0.520456(7) 0.646106(7) 0.01517(6) Uani 1 1 d . . .
S1 S 0.84114(4) 0.48121(2) 0.54601(2) 0.01926(10) Uani 1 1 d . . .
O1 O 0.74255(12) 0.47145(7) 0.56589(8) 0.0229(3) Uani 1 1 d . . .
O2 O 0.83291(13) 0.49502(9) 0.47756(8) 0.0314(4) Uani 1 1 d . . .
O3 O 0.91094(13) 0.43602(8) 0.56761(10) 0.0328(4) Uani 1 1 d . . .
N1 N 0.83576(12) 0.56314(8) 0.63719(8) 0.0179(3) Uani 1 1 d . . .
N2 N 0.57016(13) 0.47985(7) 0.64040(9) 0.0180(3) Uani 1 1 d . . .
N3 N 0.61812(13) 0.57320(8) 0.58003(8) 0.0187(3) Uani 1 1 d . . .
N4 N 0.78042(12) 0.46858(8) 0.71702(8) 0.0174(3) Uani 1 1 d . . .
N5 N 0.68431(13) 0.56516(8) 0.72663(8) 0.0182(3) Uani 1 1 d . . .
C1 C 0.87142(16) 0.61055(10) 0.67189(10) 0.0225(4) Uani 1 1 d . . .
H1 H 0.8380 0.6237 0.7062 0.027 Uiso 1 1 calc R . .
C2 C 0.95405(17) 0.64047(11) 0.65969(12) 0.0275(5) Uani 1 1 d . . .
H2 H 0.9768 0.6735 0.6852 0.033 Uiso 1 1 calc R . .
C3 C 1.00368(18) 0.62179(11) 0.60972(13) 0.0308(5) Uani 1 1 d . . .
H3 H 1.0604 0.6420 0.6002 0.037 Uiso 1 1 calc R . .
C4 C 0.96906(17) 0.57304(11) 0.57395(12) 0.0282(5) Uani 1 1 d . . .
H4 H 1.0016 0.5590 0.5396 0.034 Uiso 1 1 calc R . .
C5 C 0.88590(14) 0.54546(9) 0.58954(10) 0.0192(4) Uani 1 1 d . . .
C6 C 0.55139(16) 0.43074(10) 0.67186(11) 0.0230(4) Uani 1 1 d . . .
H6 H 0.6033 0.4139 0.7014 0.028 Uiso 1 1 calc R . .
C7 C 0.46026(17) 0.40370(11) 0.66319(12) 0.0269(4) Uani 1 1 d . . .
H7 H 0.4499 0.3690 0.6863 0.032 Uiso 1 1 calc R . .
C8 C 0.38417(17) 0.42822(11) 0.62005(12) 0.0277(5) Uani 1 1 d . . .
H8 H 0.3207 0.4105 0.6131 0.033 Uiso 1 1 calc R . .
C9 C 0.40184(16) 0.47868(10) 0.58725(12) 0.0252(4) Uani 1 1 d . . .
H9 H 0.3506 0.4960 0.5575 0.030 Uiso 1 1 calc R . .
C10 C 0.49503(15) 0.50384(9) 0.59822(10) 0.0198(4) Uani 1 1 d . . .
C11 C 0.52158(15) 0.55718(9) 0.56550(10) 0.0201(4) Uani 1 1 d . . .
C12 C 0.45466(17) 0.58949(10) 0.52252(11) 0.0258(4) Uani 1 1 d . . .
H12 H 0.3879 0.5771 0.5123 0.031 Uiso 1 1 calc R . .
C13 C 0.48583(19) 0.63961(11) 0.49478(12) 0.0303(5) Uani 1 1 d . . .
H13 H 0.4407 0.6624 0.4660 0.036 Uiso 1 1 calc R . .
C14 C 0.58386(19) 0.65593(11) 0.50966(11) 0.0291(5) Uani 1 1 d . . .
H14 H 0.6071 0.6902 0.4913 0.035 Uiso 1 1 calc R . .
C15 C 0.64746(17) 0.62175(10) 0.55156(11) 0.0244(4) Uani 1 1 d . . .
H15 H 0.7149 0.6329 0.5608 0.029 Uiso 1 1 calc R . .
C16 C 0.82159(15) 0.41627(9) 0.70788(10) 0.0218(4) Uani 1 1 d . . .
H16 H 0.8128 0.3999 0.6654 0.026 Uiso 1 1 calc R . .
C17 C 0.87611(16) 0.38588(10) 0.75853(11) 0.0254(4) Uani 1 1 d . . .
H17 H 0.9026 0.3486 0.7510 0.030 Uiso 1 1 calc R . .
C18 C 0.89175(18) 0.41025(11) 0.82031(12) 0.0284(5) Uani 1 1 d . . .
H18 H 0.9315 0.3908 0.8552 0.034 Uiso 1 1 calc R . .
C19 C 0.84845(18) 0.46352(11) 0.83047(11) 0.0262(4) Uani 1 1 d . . .
H19 H 0.8575 0.4808 0.8726 0.031 Uiso 1 1 calc R . .
C20 C 0.79158(15) 0.49131(9) 0.77820(10) 0.0196(4) Uani 1 1 d . . .
C21 C 0.73661(15) 0.54574(9) 0.78354(9) 0.0189(4) Uani 1 1 d . . .
C22 C 0.73458(18) 0.57564(10) 0.84206(10) 0.0255(4) Uani 1 1 d . . .
H22 H 0.7710 0.5615 0.8815 0.031 Uiso 1 1 calc R . .
C23 C 0.67945(19) 0.62575(11) 0.84211(11) 0.0281(5) Uani 1 1 d . . .
H23 H 0.6781 0.6467 0.8815 0.034 Uiso 1 1 calc R . .
C24 C 0.62577(17) 0.64541(10) 0.78419(12) 0.0268(4) Uani 1 1 d . . .
H24 H 0.5870 0.6798 0.7833 0.032 Uiso 1 1 calc R . .
C25 C 0.62983(15) 0.61401(10) 0.72781(11) 0.0223(4) Uani 1 1 d . . .
H25 H 0.5927 0.6274 0.6882 0.027 Uiso 1 1 calc R . .
P1 P 0.33822(5) 0.73085(3) 0.33035(3) 0.02744(13) Uani 1 1 d . . .
F1 F 0.32202(12) 0.67495(7) 0.37406(8) 0.0370(4) Uani 1 1 d . . .
F2 F 0.22282(11) 0.73160(7) 0.30331(9) 0.0404(4) Uani 1 1 d . . .
F3 F 0.45379(12) 0.72993(8) 0.35847(10) 0.0450(4) Uani 1 1 d . . .
F4 F 0.35414(13) 0.78671(7) 0.28697(9) 0.0418(4) Uani 1 1 d . . .
F5 F 0.31958(14) 0.77264(7) 0.38942(9) 0.0453(4) Uani 1 1 d . . .
F6 F 0.35781(14) 0.68870(7) 0.27211(8) 0.0424(4) Uani 1 1 d . . .
N6 N 0.8281(3) 0.68652(17) 0.47663(18) 0.0692(9) Uani 1 1 d . . .
C26 C 0.7902(2) 0.70657(14) 0.42928(17) 0.0442(7) Uani 1 1 d . . .
C27 C 0.7423(3) 0.73325(18) 0.37060(19) 0.0603(9) Uani 1 1 d . . .
H27A H 0.6723 0.7395 0.3739 0.072 Uiso 0.50 1 calc PR . .
H27B H 0.7480 0.7078 0.3334 0.072 Uiso 0.50 1 calc PR . .
H27C H 0.7738 0.7708 0.3643 0.072 Uiso 0.50 1 calc PR . .
H27D H 0.7904 0.7392 0.3405 0.072 Uiso 0.50 1 calc PR . .
H27E H 0.7147 0.7709 0.3810 0.072 Uiso 0.50 1 calc PR . .
H27R H 0.6889 0.7079 0.3501 0.072 Uiso 0.50 1 calc PR . .
N7 N 0.4826(3) 0.74468(18) 0.85068(18) 0.0749(11) Uani 1 1 d . . .
C28 C 0.5338(3) 0.76490(15) 0.89257(17) 0.0485(8) Uani 1 1 d . . .
C29 C 0.6006(3) 0.79033(16) 0.94597(19) 0.0593(9) Uani 1 1 d . . .
H29A H 0.5892 0.7724 0.9871 0.071 Uiso 1 1 calc R . .
H29B H 0.5886 0.8324 0.9476 0.071 Uiso 1 1 calc R . .
H29C H 0.6690 0.7834 0.9392 0.071 Uiso 1 1 calc R . .


_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 N5 2.0128(17) . ?
Ru1 N2 2.0476(17) . ?
Ru1 N4 2.0519(17) . ?
Ru1 N3 2.0636(17) . ?
Ru1 N1 2.0796(17) . ?
Ru1 O1 2.1354(15) . ?
S1 O3 1.4363(18) . ?
S1 O2 1.4421(17) . ?
S1 O1 1.4848(16) . ?
S1 C5 1.789(2) . ?
N1 C5 1.346(3) . ?
N1 C1 1.355(3) . ?
N2 C6 1.346(3) . ?
N2 C10 1.364(3) . ?
N3 C15 1.350(3) . ?
N3 C11 1.361(3) . ?
N4 C16 1.352(3) . ?
N4 C20 1.359(3) . ?
N5 C25 1.349(3) . ?
N5 C21 1.361(3) . ?
C1 C2 1.378(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C6 C7 1.381(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.471(3) . ?
C11 C12 1.393(3) . ?
C12 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.384(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.471(3) . ?
C21 C22 1.398(3) . ?
C22 C23 1.376(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
P1 F2 1.5958(16) . ?
P1 F4 1.5995(17) . ?
P1 F6 1.6005(18) . ?
P1 F3 1.6030(17) . ?
P1 F1 1.6052(16) . ?
P1 F5 1.6055(19) . ?
N6 C26 1.138(5) . ?
C26 C27 1.432(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27R 0.9800 . ?
N7 C28 1.132(5) . ?
C28 C29 1.450(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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
N5 Ru1 N2 92.81(7) . . ?
N5 Ru1 N4 79.55(7) . . ?
N2 Ru1 N4 97.63(7) . . ?
N5 Ru1 N3 96.70(7) . . ?
N2 Ru1 N3 78.95(7) . . ?
N4 Ru1 N3 174.86(7) . . ?
N5 Ru1 N1 93.39(7) . . ?
N2 Ru1 N1 171.61(7) . . ?
N4 Ru1 N1 89.06(7) . . ?
N3 Ru1 N1 94.69(7) . . ?
N5 Ru1 O1 173.48(7) . . ?
N2 Ru1 O1 92.04(6) . . ?
N4 Ru1 O1 95.49(7) . . ?
N3 Ru1 O1 88.50(7) . . ?
N1 Ru1 O1 82.24(6) . . ?
O3 S1 O2 114.66(12) . . ?
O3 S1 O1 113.21(11) . . ?
O2 S1 O1 111.36(10) . . ?
O3 S1 C5 106.01(10) . . ?
O2 S1 C5 106.64(11) . . ?
O1 S1 C5 103.99(9) . . ?
S1 O1 Ru1 118.26(9) . . ?
C5 N1 C1 116.69(18) . . ?
C5 N1 Ru1 117.66(14) . . ?
C1 N1 Ru1 125.42(14) . . ?
C6 N2 C10 117.99(18) . . ?
C6 N2 Ru1 125.95(15) . . ?
C10 N2 Ru1 115.98(14) . . ?
C15 N3 C11 117.90(18) . . ?
C15 N3 Ru1 126.64(15) . . ?
C11 N3 Ru1 115.45(14) . . ?
C16 N4 C20 118.70(18) . . ?
C16 N4 Ru1 126.37(14) . . ?
C20 N4 Ru1 114.90(14) . . ?
C25 N5 C21 118.55(18) . . ?
C25 N5 Ru1 125.62(14) . . ?
C21 N5 Ru1 115.66(14) . . ?
N1 C1 C2 122.9(2) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 119.2(2) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 118.2(2) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 124.1(2) . . ?
N1 C5 S1 116.43(15) . . ?
C4 C5 S1 119.49(16) . . ?
N2 C6 C7 123.1(2) . . ?
N2 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C6 C7 C8 118.6(2) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 119.2(2) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 119.4(2) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 121.6(2) . . ?
N2 C10 C11 114.69(18) . . ?
C9 C10 C11 123.67(19) . . ?
N3 C11 C12 121.5(2) . . ?
N3 C11 C10 114.86(18) . . ?
C12 C11 C10 123.65(19) . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 118.8(2) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N3 C15 C14 123.0(2) . . ?
N3 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
N4 C16 C17 122.1(2) . . ?
N4 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C18 119.4(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 119.0(2) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C18 C19 C20 119.2(2) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N4 C20 C19 121.6(2) . . ?
N4 C20 C21 114.09(18) . . ?
C19 C20 C21 124.34(19) . . ?
N5 C21 C22 121.1(2) . . ?
N5 C21 C20 114.98(17) . . ?
C22 C21 C20 123.94(19) . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 119.5(2) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 118.7(2) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
N5 C25 C24 122.7(2) . . ?
N5 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
F2 P1 F4 90.22(9) . . ?
F2 P1 F6 90.51(10) . . ?
F4 P1 F6 90.50(10) . . ?
F2 P1 F3 179.24(11) . . ?
F4 P1 F3 90.34(9) . . ?
F6 P1 F3 90.01(11) . . ?
F2 P1 F1 89.71(9) . . ?
F4 P1 F1 179.78(12) . . ?
F6 P1 F1 89.71(9) . . ?
F3 P1 F1 89.73(9) . . ?
F2 P1 F5 90.06(10) . . ?
F4 P1 F5 90.00(10) . . ?
F6 P1 F5 179.24(10) . . ?
F3 P1 F5 89.42(10) . . ?
F1 P1 F5 89.79(10) . . ?
N6 C26 C27 178.5(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27 H27D 109.5 . . ?
H27A C27 H27D 141.1 . . ?
H27B C27 H27D 56.3 . . ?
H27C C27 H27D 56.3 . . ?
C26 C27 H27E 109.5 . . ?
H27A C27 H27E 56.3 . . ?
H27B C27 H27E 141.1 . . ?
H27C C27 H27E 56.3 . . ?
H27D C27 H27E 109.5 . . ?
C26 C27 H27R 109.5 . . ?
H27A C27 H27R 56.3 . . ?
H27B C27 H27R 56.3 . . ?
H27C C27 H27R 141.1 . . ?
H27D C27 H27R 109.5 . . ?
H27E C27 H27R 109.5 . . ?
N7 C28 C29 179.2(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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
O3 S1 O1 Ru1 102.77(12) . . . . ?
O2 S1 O1 Ru1 -126.29(12) . . . . ?
C5 S1 O1 Ru1 -11.82(13) . . . . ?
N5 Ru1 O1 S1 -40.4(6) . . . . ?
N2 Ru1 O1 S1 -178.40(11) . . . . ?
N4 Ru1 O1 S1 -80.53(11) . . . . ?
N3 Ru1 O1 S1 102.71(11) . . . . ?
N1 Ru1 O1 S1 7.76(11) . . . . ?
N5 Ru1 N1 C5 175.88(15) . . . . ?
N2 Ru1 N1 C5 -46.6(5) . . . . ?
N4 Ru1 N1 C5 96.42(16) . . . . ?
N3 Ru1 N1 C5 -87.10(16) . . . . ?
O1 Ru1 N1 C5 0.74(15) . . . . ?
N5 Ru1 N1 C1 -9.86(18) . . . . ?
N2 Ru1 N1 C1 127.6(4) . . . . ?
N4 Ru1 N1 C1 -89.33(17) . . . . ?
N3 Ru1 N1 C1 87.15(17) . . . . ?
O1 Ru1 N1 C1 175.00(18) . . . . ?
N5 Ru1 N2 C6 -85.55(18) . . . . ?
N4 Ru1 N2 C6 -5.73(18) . . . . ?
N3 Ru1 N2 C6 178.17(18) . . . . ?
N1 Ru1 N2 C6 136.9(4) . . . . ?
O1 Ru1 N2 C6 90.09(18) . . . . ?
N5 Ru1 N2 C10 97.82(15) . . . . ?
N4 Ru1 N2 C10 177.64(14) . . . . ?
N3 Ru1 N2 C10 1.54(14) . . . . ?
N1 Ru1 N2 C10 -39.7(5) . . . . ?
O1 Ru1 N2 C10 -86.54(15) . . . . ?
N5 Ru1 N3 C15 86.97(18) . . . . ?
N2 Ru1 N3 C15 178.54(19) . . . . ?
N4 Ru1 N3 C15 129.8(7) . . . . ?
N1 Ru1 N3 C15 -7.00(18) . . . . ?
O1 Ru1 N3 C15 -89.09(18) . . . . ?
N5 Ru1 N3 C11 -91.55(15) . . . . ?
N2 Ru1 N3 C11 0.02(14) . . . . ?
N4 Ru1 N3 C11 -48.7(8) . . . . ?
N1 Ru1 N3 C11 174.48(14) . . . . ?
O1 Ru1 N3 C11 92.39(15) . . . . ?
N5 Ru1 N4 C16 174.09(18) . . . . ?
N2 Ru1 N4 C16 82.63(17) . . . . ?
N3 Ru1 N4 C16 130.7(7) . . . . ?
N1 Ru1 N4 C16 -92.29(17) . . . . ?
O1 Ru1 N4 C16 -10.18(18) . . . . ?
N5 Ru1 N4 C20 -8.08(14) . . . . ?
N2 Ru1 N4 C20 -99.55(15) . . . . ?
N3 Ru1 N4 C20 -51.4(8) . . . . ?
N1 Ru1 N4 C20 85.53(15) . . . . ?
O1 Ru1 N4 C20 167.65(14) . . . . ?
N2 Ru1 N5 C25 -79.89(17) . . . . ?
N4 Ru1 N5 C25 -177.14(18) . . . . ?
N3 Ru1 N5 C25 -0.69(18) . . . . ?
N1 Ru1 N5 C25 94.44(17) . . . . ?
O1 Ru1 N5 C25 142.1(5) . . . . ?
N2 Ru1 N5 C21 104.94(15) . . . . ?
N4 Ru1 N5 C21 7.69(14) . . . . ?
N3 Ru1 N5 C21 -175.86(14) . . . . ?
N1 Ru1 N5 C21 -80.73(15) . . . . ?
O1 Ru1 N5 C21 -33.1(6) . . . . ?
C5 N1 C1 C2 0.7(3) . . . . ?
Ru1 N1 C1 C2 -173.59(18) . . . . ?
N1 C1 C2 C3 0.1(4) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C1 N1 C5 C4 -1.0(3) . . . . ?
Ru1 N1 C5 C4 173.79(18) . . . . ?
C1 N1 C5 S1 177.68(15) . . . . ?
Ru1 N1 C5 S1 -7.6(2) . . . . ?
C3 C4 C5 N1 0.4(4) . . . . ?
C3 C4 C5 S1 -178.21(19) . . . . ?
O3 S1 C5 N1 -107.15(17) . . . . ?
O2 S1 C5 N1 130.25(17) . . . . ?
O1 S1 C5 N1 12.46(18) . . . . ?
O3 S1 C5 C4 71.6(2) . . . . ?
O2 S1 C5 C4 -51.0(2) . . . . ?
O1 S1 C5 C4 -168.83(18) . . . . ?
C10 N2 C6 C7 0.2(3) . . . . ?
Ru1 N2 C6 C7 -176.34(17) . . . . ?
N2 C6 C7 C8 0.0(3) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C6 N2 C10 C9 -0.4(3) . . . . ?
Ru1 N2 C10 C9 176.50(16) . . . . ?
C6 N2 C10 C11 -179.64(18) . . . . ?
Ru1 N2 C10 C11 -2.7(2) . . . . ?
C8 C9 C10 N2 0.4(3) . . . . ?
C8 C9 C10 C11 179.6(2) . . . . ?
C15 N3 C11 C12 0.2(3) . . . . ?
Ru1 N3 C11 C12 178.84(16) . . . . ?
C15 N3 C11 C10 179.90(18) . . . . ?
Ru1 N3 C11 C10 -1.4(2) . . . . ?
N2 C10 C11 N3 2.7(3) . . . . ?
C9 C10 C11 N3 -176.5(2) . . . . ?
N2 C10 C11 C12 -177.56(19) . . . . ?
C9 C10 C11 C12 3.2(3) . . . . ?
N3 C11 C12 C13 -1.3(3) . . . . ?
C10 C11 C12 C13 179.0(2) . . . . ?
C11 C12 C13 C14 1.1(3) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C11 N3 C15 C14 1.1(3) . . . . ?
Ru1 N3 C15 C14 -177.37(17) . . . . ?
C13 C14 C15 N3 -1.3(4) . . . . ?
C20 N4 C16 C17 -1.3(3) . . . . ?
Ru1 N4 C16 C17 176.48(16) . . . . ?
N4 C16 C17 C18 -1.9(3) . . . . ?
C16 C17 C18 C19 2.9(4) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C16 N4 C20 C19 3.5(3) . . . . ?
Ru1 N4 C20 C19 -174.55(17) . . . . ?
C16 N4 C20 C21 -174.88(18) . . . . ?
Ru1 N4 C20 C21 7.1(2) . . . . ?
C18 C19 C20 N4 -2.4(3) . . . . ?
C18 C19 C20 C21 175.7(2) . . . . ?
C25 N5 C21 C22 -0.2(3) . . . . ?
Ru1 N5 C21 C22 175.29(16) . . . . ?
C25 N5 C21 C20 178.28(18) . . . . ?
Ru1 N5 C21 C20 -6.2(2) . . . . ?
N4 C20 C21 N5 -0.7(3) . . . . ?
C19 C20 C21 N5 -179.0(2) . . . . ?
N4 C20 C21 C22 177.8(2) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
N5 C21 C22 C23 -0.5(3) . . . . ?
C20 C21 C22 C23 -178.9(2) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C21 N5 C25 C24 0.7(3) . . . . ?
Ru1 N5 C25 C24 -174.35(17) . . . . ?
C23 C24 C25 N5 -0.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        31.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.094
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_chemical_properties_physical    'Light-sensitive, Photo-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1011182'
