# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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
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data_d1458a

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H56 Cl2 F6 N6 Ru2, 2(C F3 O3 S)'
_chemical_formula_sum            'C56 H56 Cl2 F12 N6 O6 Ru2 S2'
_chemical_formula_weight         1474.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9128(13)
_cell_length_b                   11.3143(14)
_cell_length_c                   12.9693(17)
_cell_angle_alpha                111.731(6)
_cell_angle_beta                 102.508(6)
_cell_angle_gamma                90.475(6)
_cell_volume                     1445.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    8468
_cell_measurement_theta_min      5.64
_cell_measurement_theta_max      66.97

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.012
_exptl_absorpt_coefficient_mu    6.596
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13947
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         5.644
_diffrn_reflns_theta_max         66.967
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.928
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.928
_reflns_number_total             4855
_reflns_number_gt                4538
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+1.6885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4855
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.33003(2) 0.44404(2) 0.42874(2) 0.02449(9) Uani 1 1 d . . . . .
Cl1 Cl 0.51951(6) 0.52312(7) 0.39249(6) 0.02869(16) Uani 1 1 d . . . . .
F1 F 0.1997(2) 0.2697(2) -0.22472(18) 0.0582(6) Uani 1 1 d . . . . .
F2 F 0.2814(3) 0.4575(2) -0.1176(2) 0.0686(7) Uani 1 1 d . . . . .
F3 F 0.3954(2) 0.3180(3) -0.2009(2) 0.0743(8) Uani 1 1 d . . . . .
N1 N 0.4086(2) 0.1700(2) 0.4009(2) 0.0299(5) Uani 1 1 d . . . . .
N2 N 0.4439(2) 0.0633(2) 0.3330(2) 0.0325(6) Uani 1 1 d . . . . .
N3 N 0.4421(2) 0.0836(2) 0.2389(2) 0.0317(6) Uani 1 1 d . . . . .
C1 C 0.3848(3) 0.2614(3) 0.3548(3) 0.0284(6) Uani 1 1 d . . . . .
C2 C 0.3816(3) 0.1644(3) 0.5053(3) 0.0356(7) Uani 1 1 d . . . . .
H2A H 0.3620 0.2479 0.5521 0.043 Uiso 1 1 calc R U . . .
H2B H 0.4561 0.1431 0.5487 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2720(3) 0.0660(3) 0.4785(3) 0.0327(7) Uani 1 1 d . . . . .
C4 C 0.2635(3) 0.0134(3) 0.5579(3) 0.0392(8) Uani 1 1 d . . . . .
H4A H 0.3249 0.0385 0.6261 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1641(4) -0.0765(3) 0.5368(4) 0.0477(9) Uani 1 1 d . . . . .
H5A H 0.1585 -0.1107 0.5910 0.057 Uiso 1 1 calc R U . . .
C6 C 0.0743(4) -0.1146(3) 0.4357(4) 0.0501(9) Uani 1 1 d . . . . .
H6A H 0.0085 -0.1759 0.4206 0.060 Uiso 1 1 calc R U . . .
C7 C 0.0814(3) -0.0622(3) 0.3564(3) 0.0458(9) Uani 1 1 d . . . . .
H7A H 0.0196 -0.0872 0.2886 0.055 Uiso 1 1 calc R U . . .
C8 C 0.1801(3) 0.0274(3) 0.3776(3) 0.0375(7) Uani 1 1 d . . . . .
H8A H 0.1846 0.0620 0.3235 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4765(3) -0.0170(3) 0.1435(3) 0.0391(7) Uani 1 1 d . . . . .
H9A H 0.4710 -0.0969 0.1531 0.059 Uiso 1 1 calc R U . . .
H9B H 0.5613 0.0036 0.1416 0.059 Uiso 1 1 calc R U . . .
H9C H 0.4200 -0.0239 0.0732 0.059 Uiso 1 1 calc R U . . .
C10 C 0.4067(3) 0.2012(3) 0.2473(3) 0.0287(6) Uani 1 1 d . . . . .
C11 C 0.3839(3) 0.2366(3) 0.1461(3) 0.0309(7) Uani 1 1 d . . . . .
C12 C 0.4769(3) 0.3003(3) 0.1222(3) 0.0334(7) Uani 1 1 d . . . . .
H12A H 0.5571 0.3227 0.1708 0.040 Uiso 1 1 calc R U . . .
C13 C 0.4498(3) 0.3304(3) 0.0259(3) 0.0354(7) Uani 1 1 d . . . . .
H13A H 0.5118 0.3732 0.0099 0.043 Uiso 1 1 calc R U . . .
C14 C 0.3310(3) 0.2969(3) -0.0465(3) 0.0325(7) Uani 1 1 d . . . . .
C15 C 0.2394(3) 0.2316(3) -0.0243(3) 0.0371(7) Uani 1 1 d . . . . .
H15A H 0.1599 0.2081 -0.0739 0.044 Uiso 1 1 calc R U . . .
C16 C 0.2653(3) 0.2010(3) 0.0715(3) 0.0351(7) Uani 1 1 d . . . . .
H16A H 0.2034 0.1565 0.0861 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3023(3) 0.3347(3) -0.1471(3) 0.0407(8) Uani 1 1 d . . . . .
C18 C 0.1686(3) 0.4622(3) 0.5088(3) 0.0335(7) Uani 1 1 d . . . . .
C19 C 0.2156(3) 0.5882(3) 0.5254(3) 0.0325(7) Uani 1 1 d . . . . .
H19A H 0.2558 0.6472 0.6031 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2327(3) 0.6183(3) 0.4337(3) 0.0326(7) Uani 1 1 d . . . . .
H20A H 0.2838 0.6976 0.4500 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2023(3) 0.5249(3) 0.3202(3) 0.0325(7) Uani 1 1 d . . . . .
C22 C 0.1512(3) 0.4026(3) 0.3036(3) 0.0353(7) Uani 1 1 d . . . . .
H22A H 0.1435 0.3333 0.2290 0.042 Uiso 1 1 calc R U . . .
C23 C 0.1344(3) 0.3707(3) 0.3964(3) 0.0355(7) Uani 1 1 d . . . . .
H23A H 0.1147 0.2810 0.3837 0.043 Uiso 1 1 calc R U . . .
C24 C 0.1582(3) 0.4287(4) 0.6081(3) 0.0424(8) Uani 1 1 d . . . . .
H24A H 0.0815 0.4560 0.6303 0.064 Uiso 1 1 calc R U . . .
H24B H 0.2289 0.4707 0.6710 0.064 Uiso 1 1 calc R U . . .
H24C H 0.1575 0.3378 0.5867 0.064 Uiso 1 1 calc R U . . .
C25 C 0.2157(4) 0.5545(4) 0.2179(3) 0.0438(8) Uani 1 1 d . . . . .
H25A H 0.2453 0.4802 0.1647 0.053 Uiso 1 1 calc R U . . .
C26 C 0.3054(4) 0.6713(4) 0.2454(4) 0.0526(10) Uani 1 1 d . . . . .
H26A H 0.3864 0.6629 0.2879 0.079 Uiso 1 1 calc R U . . .
H26B H 0.2725 0.7466 0.2901 0.079 Uiso 1 1 calc R U . . .
H26C H 0.3142 0.6780 0.1757 0.079 Uiso 1 1 calc R U . . .
C27 C 0.0834(4) 0.5727(4) 0.1589(4) 0.0590(11) Uani 1 1 d . . . . .
H27A H 0.0266 0.4992 0.1421 0.089 Uiso 1 1 calc R U . . .
H27B H 0.0865 0.5828 0.0892 0.089 Uiso 1 1 calc R U . . .
H27C H 0.0542 0.6475 0.2085 0.089 Uiso 1 1 calc R U . . .
S1 S -0.14268(8) 0.15684(8) 0.15543(7) 0.0403(2) Uani 1 1 d . . . . .
O1 O -0.0289(3) 0.0985(4) 0.1665(3) 0.0807(11) Uani 1 1 d . . . . .
O2 O -0.2580(3) 0.0801(3) 0.1268(3) 0.0729(9) Uani 1 1 d . . . . .
O3 O -0.1371(3) 0.2805(3) 0.2415(2) 0.0675(8) Uani 1 1 d . . . . .
F4 F -0.2432(2) 0.2623(3) 0.0127(2) 0.0696(7) Uani 1 1 d . . . . .
F5 F -0.0428(2) 0.2542(3) 0.0333(2) 0.0656(7) Uani 1 1 d . . . . .
F6 F -0.1688(2) 0.0872(2) -0.06583(19) 0.0602(6) Uani 1 1 d . . . . .
C28 C -0.1489(3) 0.1916(3) 0.0283(3) 0.0422(8) Uani 1 1 d . . . . .


_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 C1 2.085(3) . ?
Ru1 C22 2.171(3) . ?
Ru1 C23 2.179(3) . ?
Ru1 C18 2.205(3) . ?
Ru1 C21 2.210(3) . ?
Ru1 C19 2.233(3) . ?
Ru1 C20 2.234(3) . ?
Ru1 Cl1 2.4315(7) 2_666 ?
Ru1 Cl1 2.4493(8) . ?
Cl1 Ru1 2.4316(7) 2_666 ?
F1 C17 1.326(4) . ?
F2 C17 1.334(4) . ?
F3 C17 1.329(4) . ?
N1 N2 1.323(4) . ?
N1 C1 1.375(4) . ?
N1 C2 1.468(4) . ?
N2 N3 1.319(4) . ?
N3 C10 1.361(4) . ?
N3 C9 1.461(4) . ?
C1 C10 1.382(5) . ?
C2 C3 1.518(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C8 1.382(5) . ?
C3 C4 1.385(5) . ?
C4 C5 1.391(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.373(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.378(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.383(5) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.482(4) . ?
C11 C16 1.391(4) . ?
C11 C12 1.391(5) . ?
C12 C13 1.386(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.381(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.377(5) . ?
C14 C17 1.491(5) . ?
C15 C16 1.383(5) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C18 C23 1.405(5) . ?
C18 C19 1.433(5) . ?
C18 C24 1.497(5) . ?
C19 C20 1.399(5) . ?
C19 H19A 0.9800 . ?
C20 C21 1.423(5) . ?
C20 H20A 0.9800 . ?
C21 C22 1.409(5) . ?
C21 C25 1.519(5) . ?
C22 C23 1.425(5) . ?
C22 H22A 0.9800 . ?
C23 H23A 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.520(6) . ?
C25 C27 1.534(5) . ?
C25 H25A 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
S1 O1 1.416(3) . ?
S1 O2 1.420(3) . ?
S1 O3 1.421(3) . ?
S1 C28 1.819(4) . ?
F4 C28 1.335(4) . ?
F5 C28 1.329(4) . ?
F6 C28 1.321(4) . ?

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
C1 Ru1 C22 93.48(12) . . ?
C1 Ru1 C23 92.48(12) . . ?
C22 Ru1 C23 38.24(13) . . ?
C1 Ru1 C18 117.70(12) . . ?
C22 Ru1 C18 68.21(12) . . ?
C23 Ru1 C18 37.38(13) . . ?
C1 Ru1 C21 119.37(12) . . ?
C22 Ru1 C21 37.52(12) . . ?
C23 Ru1 C21 68.76(12) . . ?
C18 Ru1 C21 81.38(11) . . ?
C1 Ru1 C19 155.31(12) . . ?
C22 Ru1 C19 78.73(12) . . ?
C23 Ru1 C19 66.86(12) . . ?
C18 Ru1 C19 37.67(12) . . ?
C21 Ru1 C19 67.12(11) . . ?
C1 Ru1 C20 156.70(12) . . ?
C22 Ru1 C20 66.66(12) . . ?
C23 Ru1 C20 79.44(12) . . ?
C18 Ru1 C20 67.62(12) . . ?
C21 Ru1 C20 37.35(12) . . ?
C19 Ru1 C20 36.51(12) . . ?
C1 Ru1 Cl1 90.43(8) . 2_666 ?
C22 Ru1 Cl1 159.57(9) . 2_666 ?
C23 Ru1 Cl1 121.60(9) . 2_666 ?
C18 Ru1 Cl1 92.26(9) . 2_666 ?
C21 Ru1 Cl1 149.09(9) . 2_666 ?
C19 Ru1 Cl1 89.45(8) . 2_666 ?
C20 Ru1 Cl1 112.47(9) . 2_666 ?
C1 Ru1 Cl1 86.44(8) . . ?
C22 Ru1 Cl1 120.33(9) . . ?
C23 Ru1 Cl1 158.50(9) . . ?
C18 Ru1 Cl1 154.86(9) . . ?
C21 Ru1 Cl1 93.10(9) . . ?
C19 Ru1 Cl1 117.79(9) . . ?
C20 Ru1 Cl1 93.19(9) . . ?
Cl1 Ru1 Cl1 79.90(3) 2_666 . ?
Ru1 Cl1 Ru1 100.10(3) 2_666 . ?
N2 N1 C1 114.6(3) . . ?
N2 N1 C2 114.9(2) . . ?
C1 N1 C2 129.7(3) . . ?
N3 N2 N1 103.8(2) . . ?
N2 N3 C10 112.0(3) . . ?
N2 N3 C9 118.6(3) . . ?
C10 N3 C9 129.3(3) . . ?
N1 C1 C10 102.1(3) . . ?
N1 C1 Ru1 128.7(2) . . ?
C10 C1 Ru1 129.1(2) . . ?
N1 C2 C3 111.8(3) . . ?
N1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C8 C3 C4 118.9(3) . . ?
C8 C3 C2 122.2(3) . . ?
C4 C3 C2 118.9(3) . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C6 C7 C8 120.2(4) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C3 C8 C7 120.4(3) . . ?
C3 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C1 107.4(3) . . ?
N3 C10 C11 120.3(3) . . ?
C1 C10 C11 131.8(3) . . ?
C16 C11 C12 119.6(3) . . ?
C16 C11 C10 117.8(3) . . ?
C12 C11 C10 122.6(3) . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 C17 120.5(3) . . ?
C13 C14 C17 119.2(3) . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C15 C16 C11 120.0(3) . . ?
C15 C16 H16A 120.0 . . ?
C11 C16 H16A 120.0 . . ?
F1 C17 F3 106.5(3) . . ?
F1 C17 F2 105.6(3) . . ?
F3 C17 F2 106.6(3) . . ?
F1 C17 C14 112.9(3) . . ?
F3 C17 C14 112.8(3) . . ?
F2 C17 C14 111.9(3) . . ?
C23 C18 C19 117.9(3) . . ?
C23 C18 C24 121.1(3) . . ?
C19 C18 C24 121.0(3) . . ?
C23 C18 Ru1 70.29(18) . . ?
C19 C18 Ru1 72.22(17) . . ?
C24 C18 Ru1 127.7(2) . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 Ru1 71.77(17) . . ?
C18 C19 Ru1 70.12(17) . . ?
C20 C19 H19A 118.4 . . ?
C18 C19 H19A 118.4 . . ?
Ru1 C19 H19A 118.4 . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 Ru1 71.72(17) . . ?
C21 C20 Ru1 70.41(16) . . ?
C19 C20 H20A 118.8 . . ?
C21 C20 H20A 118.8 . . ?
Ru1 C20 H20A 118.8 . . ?
C22 C21 C20 117.4(3) . . ?
C22 C21 C25 119.7(3) . . ?
C20 C21 C25 122.7(3) . . ?
C22 C21 Ru1 69.73(17) . . ?
C20 C21 Ru1 72.24(16) . . ?
C25 C21 Ru1 131.9(2) . . ?
C21 C22 C23 121.9(3) . . ?
C21 C22 Ru1 72.75(17) . . ?
C23 C22 Ru1 71.19(17) . . ?
C21 C22 H22A 118.4 . . ?
C23 C22 H22A 118.4 . . ?
Ru1 C22 H22A 118.4 . . ?
C18 C23 C22 120.3(3) . . ?
C18 C23 Ru1 72.33(18) . . ?
C22 C23 Ru1 70.56(17) . . ?
C18 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
Ru1 C23 H23A 119.3 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C21 115.2(3) . . ?
C26 C25 C27 109.6(3) . . ?
C21 C25 C27 107.0(3) . . ?
C26 C25 H25A 108.3 . . ?
C21 C25 H25A 108.3 . . ?
C27 C25 H25A 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 S1 O2 118.1(2) . . ?
O1 S1 O3 113.6(2) . . ?
O2 S1 O3 114.3(2) . . ?
O1 S1 C28 102.63(18) . . ?
O2 S1 C28 102.76(17) . . ?
O3 S1 C28 102.61(18) . . ?
F6 C28 F5 106.4(3) . . ?
F6 C28 F4 106.2(3) . . ?
F5 C28 F4 107.7(3) . . ?
F6 C28 S1 112.7(2) . . ?
F5 C28 S1 112.5(2) . . ?
F4 C28 S1 111.0(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
C1 N1 N2 N3 -0.7(3) . . . . ?
C2 N1 N2 N3 170.0(2) . . . . ?
N1 N2 N3 C10 0.2(3) . . . . ?
N1 N2 N3 C9 -179.9(3) . . . . ?
N2 N1 C1 C10 1.0(3) . . . . ?
C2 N1 C1 C10 -168.1(3) . . . . ?
N2 N1 C1 Ru1 -179.0(2) . . . . ?
C2 N1 C1 Ru1 12.0(4) . . . . ?
N2 N1 C2 C3 -62.7(3) . . . . ?
C1 N1 C2 C3 106.3(3) . . . . ?
N1 C2 C3 C8 -24.5(4) . . . . ?
N1 C2 C3 C4 155.7(3) . . . . ?
C8 C3 C4 C5 -0.1(5) . . . . ?
C2 C3 C4 C5 179.7(3) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
C5 C6 C7 C8 1.1(5) . . . . ?
C4 C3 C8 C7 0.0(5) . . . . ?
C2 C3 C8 C7 -179.8(3) . . . . ?
C6 C7 C8 C3 -0.4(5) . . . . ?
N2 N3 C10 C1 0.4(3) . . . . ?
C9 N3 C10 C1 -179.5(3) . . . . ?
N2 N3 C10 C11 -172.6(3) . . . . ?
C9 N3 C10 C11 7.5(5) . . . . ?
N1 C1 C10 N3 -0.7(3) . . . . ?
Ru1 C1 C10 N3 179.2(2) . . . . ?
N1 C1 C10 C11 171.1(3) . . . . ?
Ru1 C1 C10 C11 -9.0(5) . . . . ?
N3 C10 C11 C16 84.8(4) . . . . ?
C1 C10 C11 C16 -86.3(4) . . . . ?
N3 C10 C11 C12 -93.5(4) . . . . ?
C1 C10 C11 C12 95.5(4) . . . . ?
C16 C11 C12 C13 1.5(5) . . . . ?
C10 C11 C12 C13 179.7(3) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C13 C14 C15 -1.1(5) . . . . ?
C12 C13 C14 C17 177.6(3) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
C17 C14 C15 C16 -177.6(3) . . . . ?
C14 C15 C16 C11 0.3(5) . . . . ?
C12 C11 C16 C15 -1.6(5) . . . . ?
C10 C11 C16 C15 -179.9(3) . . . . ?
C15 C14 C17 F1 -18.2(5) . . . . ?
C13 C14 C17 F1 163.2(3) . . . . ?
C15 C14 C17 F3 -139.0(3) . . . . ?
C13 C14 C17 F3 42.4(4) . . . . ?
C15 C14 C17 F2 100.8(4) . . . . ?
C13 C14 C17 F2 -77.8(4) . . . . ?
C23 C18 C19 C20 -2.9(4) . . . . ?
C24 C18 C19 C20 176.2(3) . . . . ?
Ru1 C18 C19 C20 52.4(3) . . . . ?
C23 C18 C19 Ru1 -55.2(2) . . . . ?
C24 C18 C19 Ru1 123.8(3) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
Ru1 C19 C20 C21 52.4(3) . . . . ?
C18 C19 C20 Ru1 -51.6(3) . . . . ?
C19 C20 C21 C22 1.8(4) . . . . ?
Ru1 C20 C21 C22 54.8(2) . . . . ?
C19 C20 C21 C25 178.1(3) . . . . ?
Ru1 C20 C21 C25 -128.9(3) . . . . ?
C19 C20 C21 Ru1 -53.0(3) . . . . ?
C20 C21 C22 C23 -2.3(4) . . . . ?
C25 C21 C22 C23 -178.7(3) . . . . ?
Ru1 C21 C22 C23 53.7(3) . . . . ?
C20 C21 C22 Ru1 -56.1(2) . . . . ?
C25 C21 C22 Ru1 127.5(3) . . . . ?
C19 C18 C23 C22 2.4(4) . . . . ?
C24 C18 C23 C22 -176.7(3) . . . . ?
Ru1 C18 C23 C22 -53.8(3) . . . . ?
C19 C18 C23 Ru1 56.2(2) . . . . ?
C24 C18 C23 Ru1 -122.9(3) . . . . ?
C21 C22 C23 C18 0.2(4) . . . . ?
Ru1 C22 C23 C18 54.7(3) . . . . ?
C21 C22 C23 Ru1 -54.4(3) . . . . ?
C22 C21 C25 C26 -162.4(3) . . . . ?
C20 C21 C25 C26 21.4(4) . . . . ?
Ru1 C21 C25 C26 -73.7(4) . . . . ?
C22 C21 C25 C27 75.5(4) . . . . ?
C20 C21 C25 C27 -100.7(4) . . . . ?
Ru1 C21 C25 C27 164.2(3) . . . . ?
O1 S1 C28 F6 69.0(3) . . . . ?
O2 S1 C28 F6 -54.0(3) . . . . ?
O3 S1 C28 F6 -172.9(3) . . . . ?
O1 S1 C28 F5 -51.3(3) . . . . ?
O2 S1 C28 F5 -174.4(3) . . . . ?
O3 S1 C28 F5 66.8(3) . . . . ?
O1 S1 C28 F4 -172.1(3) . . . . ?
O2 S1 C28 F4 64.9(3) . . . . ?
O3 S1 C28 F4 -54.0(3) . . . . ?

_refine_diff_density_max         1.528
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.080

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1018320'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_bid004_0ma

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H30 Cl N3 Ru'
_chemical_formula_weight         521.05

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'
Cl Cl 0.1484 0.1585 '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   P2(1)/c

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

_cell_length_a                   16.779(4)
_cell_length_b                   10.771(2)
_cell_length_c                   14.126(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.246(7)
_cell_angle_gamma                90.00
_cell_volume                     2345.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6594
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.36

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9031
_exptl_absorpt_correction_T_max  0.9242
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20952
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         27.63
_reflns_number_total             5384
_reflns_number_gt                3916
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of 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)+(0.0332P)²+2.6117P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5384
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Ru1 Ru 0.269898(19) 0.14117(3) 0.48405(2) 0.01801(9) Uani 1 1 d . . .
Cl1 Cl 0.23541(6) 0.25155(9) 0.32227(7) 0.0264(2) Uani 1 1 d . . .
N1 N 0.10220(18) 0.2293(3) 0.5042(2) 0.0177(6) Uani 1 1 d . . .
N2 N 0.06701(19) 0.3143(3) 0.5445(2) 0.0229(7) Uani 1 1 d . . .
N3 N 0.12853(18) 0.3979(3) 0.5823(2) 0.0196(7) Uani 1 1 d . . .
C17 C 0.3180(2) 0.0169(3) 0.6167(2) 0.0180(8) Uani 1 1 d . . .
C18 C 0.3369(2) -0.0363(4) 0.5353(3) 0.0242(9) Uani 1 1 d . . .
H18A H 0.3068 -0.1147 0.5022 0.029 Uiso 1 1 calc R . .
C19 C 0.3839(2) 0.0297(4) 0.4890(3) 0.0282(9) Uani 1 1 d . . .
H19A H 0.3851 -0.0019 0.4230 0.034 Uiso 1 1 calc R . .
C20 C 0.4144(2) 0.1521(4) 0.5223(3) 0.0296(9) Uani 1 1 d . . .
C26 C 0.4587(3) 0.2252(4) 0.4669(4) 0.0417(12) Uani 1 1 d . . .
H26A H 0.5215 0.2124 0.5006 0.063 Uiso 1 1 calc R . .
H26B H 0.4455 0.3136 0.4688 0.063 Uiso 1 1 calc R . .
H26C H 0.4379 0.1973 0.3951 0.063 Uiso 1 1 calc R . .
C21 C 0.4007(2) 0.2028(4) 0.6056(3) 0.0230(8) Uani 1 1 d . . .
H21A H 0.4114 0.2934 0.6202 0.028 Uiso 1 1 calc R . .
C22 C 0.3492(2) 0.1387(4) 0.6483(3) 0.0208(8) Uani 1 1 d . . .
H22A H 0.3283 0.1842 0.6958 0.025 Uiso 1 1 calc R . .
C23 C 0.2717(3) -0.0515(4) 0.6738(3) 0.0256(9) Uani 1 1 d . . .
H23A H 0.2319 0.0090 0.6866 0.031 Uiso 1 1 calc R . .
C24 C 0.3378(3) -0.0942(4) 0.7788(3) 0.0421(12) Uani 1 1 d . . .
H24A H 0.3723 -0.0230 0.8160 0.063 Uiso 1 1 calc R . .
H24B H 0.3762 -0.1568 0.7689 0.063 Uiso 1 1 calc R . .
H24C H 0.3072 -0.1302 0.8188 0.063 Uiso 1 1 calc R . .
C25 C 0.2168(3) -0.1600(4) 0.6140(3) 0.0319(10) Uani 1 1 d . . .
H25A H 0.1751 -0.1308 0.5471 0.048 Uiso 1 1 calc R . .
H25B H 0.1855 -0.1961 0.6531 0.048 Uiso 1 1 calc R . .
H25C H 0.2545 -0.2232 0.6033 0.048 Uiso 1 1 calc R . .
C1 C 0.1855(2) 0.2538(3) 0.5147(2) 0.0152(7) Uani 1 1 d . . .
C2 C 0.2005(2) 0.3678(3) 0.5661(2) 0.0158(7) Uani 1 1 d . . .
C4 C 0.2783(2) 0.4480(3) 0.6004(3) 0.0182(8) Uani 1 1 d . . .
C5 C 0.3202(2) 0.4849(4) 0.7022(3) 0.0262(9) Uani 1 1 d . . .
H5A H 0.2980 0.4609 0.7518 0.031 Uiso 1 1 calc R . .
C6 C 0.3944(3) 0.5567(4) 0.7314(3) 0.0366(11) Uani 1 1 d . . .
H6A H 0.4232 0.5817 0.8012 0.044 Uiso 1 1 calc R . .
C7 C 0.4271(3) 0.5924(4) 0.6595(3) 0.0342(10) Uani 1 1 d . . .
H7A H 0.4777 0.6426 0.6797 0.041 Uiso 1 1 calc R . .
C8 C 0.3856(3) 0.5544(4) 0.5581(3) 0.0303(10) Uani 1 1 d . . .
H8A H 0.4083 0.5781 0.5089 0.036 Uiso 1 1 calc R . .
C9 C 0.3119(2) 0.4828(3) 0.5280(3) 0.0222(8) Uani 1 1 d . . .
H9A H 0.2839 0.4570 0.4583 0.027 Uiso 1 1 calc R . .
C3 C 0.1126(3) 0.5011(4) 0.6397(3) 0.0357(10) Uani 1 1 d . . .
H3A H 0.0533 0.4955 0.6365 0.054 Uiso 1 1 calc R . .
H3B H 0.1199 0.5798 0.6093 0.054 Uiso 1 1 calc R . .
H3C H 0.1539 0.4971 0.7117 0.054 Uiso 1 1 calc R . .
C10 C 0.0476(2) 0.1231(3) 0.4574(3) 0.0219(8) Uani 1 1 d . . .
H10A H 0.0084 0.1088 0.4934 0.026 Uiso 1 1 calc R . .
H10B H 0.0851 0.0489 0.4686 0.026 Uiso 1 1 calc R . .
C11 C -0.0068(2) 0.1347(3) 0.3433(2) 0.0183(7) Uani 1 1 d . . .
C12 C -0.0137(3) 0.2430(4) 0.2881(3) 0.0297(9) Uani 1 1 d . . .
H12A H 0.0202 0.3132 0.3209 0.036 Uiso 1 1 calc R . .
C13 C -0.0696(3) 0.2500(4) 0.1856(3) 0.0412(12) Uani 1 1 d . . .
H13A H -0.0743 0.3254 0.1489 0.049 Uiso 1 1 calc R . .
C14 C -0.1187(3) 0.1483(4) 0.1357(3) 0.0380(11) Uani 1 1 d . . .
H14A H -0.1569 0.1535 0.0652 0.046 Uiso 1 1 calc R . .
C15 C -0.1115(3) 0.0397(4) 0.1897(3) 0.0293(9) Uani 1 1 d . . .
H15A H -0.1444 -0.0311 0.1563 0.035 Uiso 1 1 calc R . .
C16 C -0.0565(2) 0.0336(4) 0.2924(3) 0.0230(8) Uani 1 1 d . . .
H16A H -0.0525 -0.0416 0.3291 0.028 Uiso 1 1 calc R . .
H1 H 0.181(3) 0.061(4) 0.400(3) 0.053(13) Uiso 1 1 d . . .


_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 C1 2.037(3) . ?
Ru1 C22 2.172(3) . ?
Ru1 C17 2.182(3) . ?
Ru1 C18 2.191(4) . ?
Ru1 C19 2.236(4) . ?
Ru1 C20 2.269(4) . ?
Ru1 C21 2.287(4) . ?
Ru1 Cl1 2.4346(10) . ?
Ru1 H1 1.73(4) . ?
N1 N2 1.333(4) . ?
N1 C1 1.371(4) . ?
N1 C10 1.451(4) . ?
N2 N3 1.314(4) . ?
N3 C2 1.355(4) . ?
N3 C3 1.461(5) . ?
C17 C22 1.417(5) . ?
C17 C18 1.428(5) . ?
C17 C23 1.512(5) . ?
C18 C19 1.400(5) . ?
C18 H18A 1.0000 . ?
C19 C20 1.426(6) . ?
C19 H19A 1.0000 . ?
C20 C21 1.396(5) . ?
C20 C26 1.497(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C21 C22 1.413(5) . ?
C21 H21A 1.0000 . ?
C22 H22A 1.0000 . ?
C23 C25 1.521(5) . ?
C23 C24 1.531(5) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C1 C2 1.397(5) . ?
C2 C4 1.478(5) . ?
C4 C5 1.387(5) . ?
C4 C9 1.400(5) . ?
C5 C6 1.384(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.385(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.385(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.374(5) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C10 C11 1.511(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.383(5) . ?
C11 C16 1.386(5) . ?
C12 C13 1.382(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.384(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.375(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(5) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?

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
C1 Ru1 C22 87.97(13) . . ?
C1 Ru1 C17 103.58(13) . . ?
C22 Ru1 C17 37.99(13) . . ?
C1 Ru1 C18 139.32(13) . . ?
C22 Ru1 C18 67.53(14) . . ?
C17 Ru1 C18 38.13(12) . . ?
C1 Ru1 C19 166.18(13) . . ?
C22 Ru1 C19 78.68(13) . . ?
C17 Ru1 C19 67.78(13) . . ?
C18 Ru1 C19 36.86(14) . . ?
C1 Ru1 C20 133.27(15) . . ?
C22 Ru1 C20 66.40(13) . . ?
C17 Ru1 C20 80.17(13) . . ?
C18 Ru1 C20 66.80(15) . . ?
C19 Ru1 C20 36.89(15) . . ?
C1 Ru1 C21 102.07(13) . . ?
C22 Ru1 C21 36.84(13) . . ?
C17 Ru1 C21 67.24(13) . . ?
C18 Ru1 C21 77.86(14) . . ?
C19 Ru1 C21 64.96(14) . . ?
C20 Ru1 C21 35.68(14) . . ?
C1 Ru1 Cl1 88.93(9) . . ?
C22 Ru1 Cl1 145.82(10) . . ?
C17 Ru1 Cl1 167.46(9) . . ?
C18 Ru1 Cl1 129.59(10) . . ?
C19 Ru1 Cl1 100.10(10) . . ?
C20 Ru1 Cl1 91.94(10) . . ?
C21 Ru1 Cl1 111.43(10) . . ?
C1 Ru1 H1 87.7(14) . . ?
C22 Ru1 H1 136.6(14) . . ?
C17 Ru1 H1 102.1(14) . . ?
C18 Ru1 H1 89.0(14) . . ?
C19 Ru1 H1 104.4(14) . . ?
C20 Ru1 H1 137.8(14) . . ?
C21 Ru1 H1 166.8(14) . . ?
Cl1 Ru1 H1 77.2(14) . . ?
N2 N1 C1 115.2(3) . . ?
N2 N1 C10 115.4(3) . . ?
C1 N1 C10 129.3(3) . . ?
N3 N2 N1 103.6(3) . . ?
N2 N3 C2 112.2(3) . . ?
N2 N3 C3 117.4(3) . . ?
C2 N3 C3 130.3(3) . . ?
C22 C17 C18 116.9(3) . . ?
C22 C17 C23 119.1(3) . . ?
C18 C17 C23 123.9(3) . . ?
C22 C17 Ru1 70.63(19) . . ?
C18 C17 Ru1 71.3(2) . . ?
C23 C17 Ru1 131.5(3) . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 Ru1 73.3(2) . . ?
C17 C18 Ru1 70.6(2) . . ?
C19 C18 H18A 118.9 . . ?
C17 C18 H18A 118.9 . . ?
Ru1 C18 H18A 118.9 . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 Ru1 69.8(2) . . ?
C20 C19 Ru1 72.8(2) . . ?
C18 C19 H19A 119.0 . . ?
C20 C19 H19A 119.0 . . ?
Ru1 C19 H19A 119.0 . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 C26 121.1(4) . . ?
C19 C20 C26 120.1(4) . . ?
C21 C20 Ru1 72.8(2) . . ?
C19 C20 Ru1 70.3(2) . . ?
C26 C20 Ru1 127.3(3) . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 Ru1 71.5(2) . . ?
C22 C21 Ru1 67.17(19) . . ?
C20 C21 H21A 118.7 . . ?
C22 C21 H21A 118.7 . . ?
Ru1 C21 H21A 118.7 . . ?
C21 C22 C17 122.0(3) . . ?
C21 C22 Ru1 76.0(2) . . ?
C17 C22 Ru1 71.38(19) . . ?
C21 C22 H22A 118.8 . . ?
C17 C22 H22A 118.8 . . ?
Ru1 C22 H22A 118.8 . . ?
C17 C23 C25 113.8(3) . . ?
C17 C23 C24 109.6(3) . . ?
C25 C23 C24 110.8(3) . . ?
C17 C23 H23A 107.5 . . ?
C25 C23 H23A 107.5 . . ?
C24 C23 H23A 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C1 C2 101.1(3) . . ?
N1 C1 Ru1 128.8(2) . . ?
C2 C1 Ru1 129.5(2) . . ?
N3 C2 C1 107.9(3) . . ?
N3 C2 C4 122.4(3) . . ?
C1 C2 C4 129.7(3) . . ?
C5 C4 C9 119.7(3) . . ?
C5 C4 C2 121.8(3) . . ?
C9 C4 C2 118.4(3) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C7 120.5(4) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C8 C7 C6 119.5(4) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C8 C9 C4 119.8(3) . . ?
C8 C9 H9A 120.1 . . ?
C4 C9 H9A 120.1 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C10 C11 115.4(3) . . ?
N1 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
N1 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C16 118.1(3) . . ?
C12 C11 C10 123.5(3) . . ?
C16 C11 C10 118.3(3) . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C14 120.8(4) . . ?
C12 C13 H13A 119.6 . . ?
C14 C13 H13A 119.6 . . ?
C15 C14 C13 119.1(4) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 C11 121.6(4) . . ?
C15 C16 H16A 119.2 . . ?
C11 C16 H16A 119.2 . . ?

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
C1 N1 N2 N3 0.4(4) . . . . ?
C10 N1 N2 N3 179.2(3) . . . . ?
N1 N2 N3 C2 0.4(4) . . . . ?
N1 N2 N3 C3 -175.6(3) . . . . ?
C1 Ru1 C17 C22 -68.4(2) . . . . ?
C18 Ru1 C17 C22 128.7(3) . . . . ?
C19 Ru1 C17 C22 100.3(2) . . . . ?
C20 Ru1 C17 C22 64.0(2) . . . . ?
C21 Ru1 C17 C22 29.2(2) . . . . ?
Cl1 Ru1 C17 C22 115.7(4) . . . . ?
C1 Ru1 C17 C18 162.9(2) . . . . ?
C22 Ru1 C17 C18 -128.7(3) . . . . ?
C19 Ru1 C17 C18 -28.4(2) . . . . ?
C20 Ru1 C17 C18 -64.7(2) . . . . ?
C21 Ru1 C17 C18 -99.5(2) . . . . ?
Cl1 Ru1 C17 C18 -13.0(6) . . . . ?
C1 Ru1 C17 C23 43.8(4) . . . . ?
C22 Ru1 C17 C23 112.2(4) . . . . ?
C18 Ru1 C17 C23 -119.1(4) . . . . ?
C19 Ru1 C17 C23 -147.5(4) . . . . ?
C20 Ru1 C17 C23 176.2(4) . . . . ?
C21 Ru1 C17 C23 141.4(4) . . . . ?
Cl1 Ru1 C17 C23 -132.1(4) . . . . ?
C22 C17 C18 C19 -0.3(5) . . . . ?
C23 C17 C18 C19 -176.7(3) . . . . ?
Ru1 C17 C18 C19 55.3(3) . . . . ?
C22 C17 C18 Ru1 -55.6(3) . . . . ?
C23 C17 C18 Ru1 128.0(3) . . . . ?
C1 Ru1 C18 C19 -158.7(2) . . . . ?
C22 Ru1 C18 C19 -101.4(3) . . . . ?
C17 Ru1 C18 C19 -132.7(3) . . . . ?
C20 Ru1 C18 C19 -28.5(2) . . . . ?
C21 Ru1 C18 C19 -64.2(2) . . . . ?
Cl1 Ru1 C18 C19 43.7(3) . . . . ?
C1 Ru1 C18 C17 -26.0(3) . . . . ?
C22 Ru1 C18 C17 31.3(2) . . . . ?
C19 Ru1 C18 C17 132.7(3) . . . . ?
C20 Ru1 C18 C17 104.2(2) . . . . ?
C21 Ru1 C18 C17 68.5(2) . . . . ?
Cl1 Ru1 C18 C17 176.35(16) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
Ru1 C18 C19 C20 54.3(3) . . . . ?
C17 C18 C19 Ru1 -54.1(3) . . . . ?
C1 Ru1 C19 C18 82.6(6) . . . . ?
C22 Ru1 C19 C18 67.5(2) . . . . ?
C17 Ru1 C19 C18 29.4(2) . . . . ?
C20 Ru1 C19 C18 133.1(3) . . . . ?
C21 Ru1 C19 C18 103.7(2) . . . . ?
Cl1 Ru1 C19 C18 -147.3(2) . . . . ?
C1 Ru1 C19 C20 -50.5(7) . . . . ?
C22 Ru1 C19 C20 -65.6(2) . . . . ?
C17 Ru1 C19 C20 -103.7(2) . . . . ?
C18 Ru1 C19 C20 -133.1(3) . . . . ?
C21 Ru1 C19 C20 -29.4(2) . . . . ?
Cl1 Ru1 C19 C20 79.6(2) . . . . ?
C18 C19 C20 C21 3.4(5) . . . . ?
Ru1 C19 C20 C21 56.3(3) . . . . ?
C18 C19 C20 C26 -175.4(4) . . . . ?
Ru1 C19 C20 C26 -122.5(3) . . . . ?
C18 C19 C20 Ru1 -52.9(3) . . . . ?
C1 Ru1 C20 C21 35.0(3) . . . . ?
C22 Ru1 C20 C21 -27.3(2) . . . . ?
C17 Ru1 C20 C21 -64.4(2) . . . . ?
C18 Ru1 C20 C21 -101.8(2) . . . . ?
C19 Ru1 C20 C21 -130.3(3) . . . . ?
Cl1 Ru1 C20 C21 125.4(2) . . . . ?
C1 Ru1 C20 C19 165.3(2) . . . . ?
C22 Ru1 C20 C19 103.0(2) . . . . ?
C17 Ru1 C20 C19 65.9(2) . . . . ?
C18 Ru1 C20 C19 28.5(2) . . . . ?
C21 Ru1 C20 C19 130.3(3) . . . . ?
Cl1 Ru1 C20 C19 -104.3(2) . . . . ?
C1 Ru1 C20 C26 -81.3(4) . . . . ?
C22 Ru1 C20 C26 -143.6(4) . . . . ?
C17 Ru1 C20 C26 179.3(4) . . . . ?
C18 Ru1 C20 C26 141.8(4) . . . . ?
C19 Ru1 C20 C26 113.4(5) . . . . ?
C21 Ru1 C20 C26 -116.3(5) . . . . ?
Cl1 Ru1 C20 C26 9.1(4) . . . . ?
C19 C20 C21 C22 -6.8(5) . . . . ?
C26 C20 C21 C22 171.9(3) . . . . ?
Ru1 C20 C21 C22 48.2(3) . . . . ?
C19 C20 C21 Ru1 -55.0(3) . . . . ?
C26 C20 C21 Ru1 123.7(4) . . . . ?
C1 Ru1 C21 C20 -154.7(2) . . . . ?
C22 Ru1 C21 C20 135.6(3) . . . . ?
C17 Ru1 C21 C20 105.5(3) . . . . ?
C18 Ru1 C21 C20 67.0(2) . . . . ?
C19 Ru1 C21 C20 30.4(2) . . . . ?
Cl1 Ru1 C21 C20 -61.0(2) . . . . ?
C1 Ru1 C21 C22 69.8(2) . . . . ?
C17 Ru1 C21 C22 -30.1(2) . . . . ?
C18 Ru1 C21 C22 -68.6(2) . . . . ?
C19 Ru1 C21 C22 -105.2(2) . . . . ?
C20 Ru1 C21 C22 -135.6(3) . . . . ?
Cl1 Ru1 C21 C22 163.39(19) . . . . ?
C20 C21 C22 C17 6.9(5) . . . . ?
Ru1 C21 C22 C17 57.0(3) . . . . ?
C20 C21 C22 Ru1 -50.1(3) . . . . ?
C18 C17 C22 C21 -3.3(5) . . . . ?
C23 C17 C22 C21 173.3(3) . . . . ?
Ru1 C17 C22 C21 -59.2(3) . . . . ?
C18 C17 C22 Ru1 56.0(3) . . . . ?
C23 C17 C22 Ru1 -127.5(3) . . . . ?
C1 Ru1 C22 C21 -113.4(2) . . . . ?
C17 Ru1 C22 C21 131.4(3) . . . . ?
C18 Ru1 C22 C21 99.9(2) . . . . ?
C19 Ru1 C22 C21 63.1(2) . . . . ?
C20 Ru1 C22 C21 26.5(2) . . . . ?
Cl1 Ru1 C22 C21 -28.3(3) . . . . ?
C1 Ru1 C22 C17 115.3(2) . . . . ?
C18 Ru1 C22 C17 -31.4(2) . . . . ?
C19 Ru1 C22 C17 -68.3(2) . . . . ?
C20 Ru1 C22 C17 -104.9(2) . . . . ?
C21 Ru1 C22 C17 -131.4(3) . . . . ?
Cl1 Ru1 C22 C17 -159.61(16) . . . . ?
C22 C17 C23 C25 161.3(3) . . . . ?
C18 C17 C23 C25 -22.4(5) . . . . ?
Ru1 C17 C23 C25 72.1(4) . . . . ?
C22 C17 C23 C24 -74.0(4) . . . . ?
C18 C17 C23 C24 102.3(4) . . . . ?
Ru1 C17 C23 C24 -163.2(3) . . . . ?
N2 N1 C1 C2 -1.0(4) . . . . ?
C10 N1 C1 C2 -179.6(3) . . . . ?
N2 N1 C1 Ru1 170.5(2) . . . . ?
C10 N1 C1 Ru1 -8.1(5) . . . . ?
C22 Ru1 C1 N1 -113.0(3) . . . . ?
C17 Ru1 C1 N1 -78.1(3) . . . . ?
C18 Ru1 C1 N1 -61.9(4) . . . . ?
C19 Ru1 C1 N1 -127.8(6) . . . . ?
C20 Ru1 C1 N1 -167.3(2) . . . . ?
C21 Ru1 C1 N1 -147.3(3) . . . . ?
Cl1 Ru1 C1 N1 101.0(3) . . . . ?
C22 Ru1 C1 C2 56.2(3) . . . . ?
C17 Ru1 C1 C2 91.1(3) . . . . ?
C18 Ru1 C1 C2 107.2(3) . . . . ?
C19 Ru1 C1 C2 41.4(7) . . . . ?
C20 Ru1 C1 C2 1.9(4) . . . . ?
C21 Ru1 C1 C2 21.9(3) . . . . ?
Cl1 Ru1 C1 C2 -89.8(3) . . . . ?
N2 N3 C2 C1 -1.0(4) . . . . ?
C3 N3 C2 C1 174.3(4) . . . . ?
N2 N3 C2 C4 179.3(3) . . . . ?
C3 N3 C2 C4 -5.4(6) . . . . ?
N1 C1 C2 N3 1.1(3) . . . . ?
Ru1 C1 C2 N3 -170.3(2) . . . . ?
N1 C1 C2 C4 -179.2(3) . . . . ?
Ru1 C1 C2 C4 9.4(5) . . . . ?
N3 C2 C4 C5 55.5(5) . . . . ?
C1 C2 C4 C5 -124.1(4) . . . . ?
N3 C2 C4 C9 -127.1(4) . . . . ?
C1 C2 C4 C9 53.2(5) . . . . ?
C9 C4 C5 C6 0.6(6) . . . . ?
C2 C4 C5 C6 177.9(4) . . . . ?
C4 C5 C6 C7 0.2(7) . . . . ?
C5 C6 C7 C8 -0.8(7) . . . . ?
C6 C7 C8 C9 0.7(7) . . . . ?
C7 C8 C9 C4 0.1(6) . . . . ?
C5 C4 C9 C8 -0.8(6) . . . . ?
C2 C4 C9 C8 -178.1(4) . . . . ?
N2 N1 C10 C11 92.2(4) . . . . ?
C1 N1 C10 C11 -89.2(4) . . . . ?
N1 C10 C11 C12 -7.7(5) . . . . ?
N1 C10 C11 C16 176.1(3) . . . . ?
C16 C11 C12 C13 0.9(6) . . . . ?
C10 C11 C12 C13 -175.2(4) . . . . ?
C11 C12 C13 C14 -1.0(7) . . . . ?
C12 C13 C14 C15 0.2(7) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C14 C15 C16 C11 -0.7(6) . . . . ?
C12 C11 C16 C15 -0.1(5) . . . . ?
C10 C11 C16 C15 176.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.627
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.111
_database_code_depnum_ccdc_archive 'CCDC 1007295'
