# 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
#  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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data_zhengwenjier_wuqiong1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 Cl N4 O Ru, 6(H2 O), Cl'
_chemical_formula_sum            'C26 H32 Cl2 N4 O7 Ru'
_chemical_formula_weight         684.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
N N 0.0311 0.0180 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   7.6148(10)
_cell_length_b                   12.5489(18)
_cell_length_c                   15.8363(18)
_cell_angle_alpha                87.621(10)
_cell_angle_beta                 82.199(10)
_cell_angle_gamma                77.590(12)
_cell_volume                     1464.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    8202
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      62.92

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_absorpt_coefficient_mu    6.442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_T_max  0.314
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8202
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.61
_diffrn_reflns_theta_max         62.92
_reflns_number_total             4608
_reflns_number_gt                4017
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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 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)+(0.0747P)²+1.7681P] 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         4608
_refine_ls_number_parameters     366
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.35181(5) 0.37511(3) 0.35262(2) 0.03679(16) Uani 1 1 d . . .
Cl2 Cl 0.65124(18) 0.33486(13) 0.39110(10) 0.0574(4) Uani 1 1 d . . .
N3 N 0.6861(6) -0.0032(3) 0.0555(3) 0.0432(10) Uani 1 1 d . . .
N1 N 0.4080(6) 0.2132(3) 0.3110(3) 0.0400(10) Uani 1 1 d . . .
N2 N 0.4822(6) 0.3860(3) 0.2288(3) 0.0391(9) Uani 1 1 d . . .
C23 C 0.0693(9) 0.4382(9) 0.3413(5) 0.089(3) Uani 1 1 d . . .
H23 H 0.0179 0.4248 0.2902 0.107 Uiso 1 1 calc R . .
N4 N 0.7563(6) 0.1434(3) -0.0138(2) 0.0417(10) Uani 1 1 d . . .
H4 H 0.7995 0.1826 -0.0539 0.050 Uiso 1 1 calc R . .
O1 O 0.9445(7) -0.3204(3) -0.1594(3) 0.0681(12) Uani 1 1 d . . .
C6 C 0.8526(7) -0.0346(4) -0.0904(3) 0.0431(12) Uani 1 1 d . . .
C10 C 0.6676(7) 0.1794(4) 0.0640(3) 0.0400(11) Uani 1 1 d . . .
C15 C 0.5330(6) 0.2919(4) 0.1848(3) 0.0357(11) Uani 1 1 d . . .
C16 C 0.4910(7) 0.1969(4) 0.2297(3) 0.0359(11) Uani 1 1 d . . .
C9 C 0.6259(7) 0.0874(4) 0.1066(3) 0.0395(11) Uani 1 1 d . . .
C8 C 0.7638(7) 0.0340(4) -0.0162(3) 0.0408(12) Uani 1 1 d . . .
C11 C 0.6234(7) 0.2852(4) 0.1008(3) 0.0386(11) Uani 1 1 d . . .
O4W O 0.6585(7) 0.7760(4) 0.1071(3) 0.0733(13) Uani 1 1 d G . .
H4WA H 0.7615 0.7468 0.1218 0.110 Uiso 1 1 d G . .
H4WB H 0.6503 0.8444 0.1006 0.110 Uiso 1 1 d G . .
C12 C 0.6607(8) 0.3825(4) 0.0626(3) 0.0484(13) Uani 1 1 d . . .
H12 H 0.7185 0.3827 0.0070 0.058 Uiso 1 1 calc R . .
C2 C 0.9364(8) -0.2109(5) -0.1567(4) 0.0522(14) Uani 1 1 d . . .
C17 C 0.3712(8) 0.1282(4) 0.3569(3) 0.0517(14) Uani 1 1 d . . .
H17 H 0.3175 0.1385 0.4132 0.062 Uiso 1 1 calc R . .
C14 C 0.5236(8) 0.4767(4) 0.1912(4) 0.0518(14) Uani 1 1 d . . .
H14 H 0.4930 0.5416 0.2213 0.062 Uiso 1 1 calc R . .
C5 C 0.9345(8) 0.0108(5) -0.1628(4) 0.0542(14) Uani 1 1 d . . .
H5 H 0.9342 0.0850 -0.1651 0.065 Uiso 1 1 calc R . .
C20 C 0.5356(7) 0.0929(4) 0.1921(3) 0.0404(11) Uani 1 1 d . . .
C25 C 0.2560(10) 0.5330(5) 0.4158(6) 0.076(2) Uani 1 1 d . . .
H25 H 0.3384 0.5831 0.4161 0.091 Uiso 1 1 calc R . .
C19 C 0.4925(9) 0.0049(4) 0.2419(4) 0.0542(15) Uani 1 1 d . . .
H19 H 0.5193 -0.0651 0.2197 0.065 Uiso 1 1 calc R . .
C3 C 1.0171(8) -0.1651(5) -0.2285(4) 0.0557(15) Uani 1 1 d . . .
H3 H 1.0719 -0.2086 -0.2749 0.067 Uiso 1 1 calc R . .
C18 C 0.4108(10) 0.0235(5) 0.3232(4) 0.0637(18) Uani 1 1 d . . .
H18 H 0.3808 -0.0342 0.3567 0.076 Uiso 1 1 calc R . .
C4 C 1.0166(8) -0.0547(5) -0.2315(4) 0.0578(15) Uani 1 1 d . . .
H4A H 1.0716 -0.0243 -0.2799 0.069 Uiso 1 1 calc R . .
C13 C 0.6115(9) 0.4764(4) 0.1078(4) 0.0567(16) Uani 1 1 d . . .
H13 H 0.6365 0.5408 0.0831 0.068 Uiso 1 1 calc R . .
C7 C 0.8517(8) -0.1458(5) -0.0881(4) 0.0484(13) Uani 1 1 d . . .
H7 H 0.7942 -0.1762 -0.0404 0.058 Uiso 1 1 calc R . .
C26 C 0.2548(9) 0.4529(6) 0.4760(4) 0.0658(19) Uani 1 1 d . . .
H26 H 0.3392 0.4458 0.5185 0.079 Uiso 1 1 calc R . .
C24 C 0.1626(12) 0.5305(7) 0.3438(6) 0.103(4) Uani 1 1 d . . .
H24 H 0.1750 0.5801 0.2950 0.124 Uiso 1 1 calc R . .
C21 C 0.1670(10) 0.3737(6) 0.4706(5) 0.070(2) Uani 1 1 d . . .
H21 H 0.1910 0.3106 0.5091 0.084 Uiso 1 1 calc R . .
C22 C 0.0802(9) 0.3654(6) 0.4064(7) 0.080(2) Uani 1 1 d . . .
H22 H 0.0405 0.2972 0.4001 0.095 Uiso 1 1 calc R . .
Cl1 Cl 0.0687(2) 0.68539(12) 0.14278(9) 0.0629(4) Uani 1 1 d . . .
O3W O 0.3900(8) 0.7435(3) 0.2302(2) 0.0855(15) Uani 1 1 d GD . .
H3WA H 0.2950 0.7394 0.2089 0.128 Uiso 1 1 d GD . .
O5W O 0.2508(10) 0.8863(3) 0.5036(3) 0.127(2) Uani 1 1 d G . .
H5WA H 0.1872 0.8642 0.5464 0.190 Uiso 1 1 d G . .
H5WB H 0.3035 0.8325 0.4722 0.190 Uiso 1 1 d G . .
O6W O 0.4823(9) 0.2645(4) 0.6192(3) 0.110(2) Uani 1 1 d G . .
H6WA H 0.3813 0.3038 0.6397 0.165 Uiso 1 1 d GD . .
H6WB H 0.5430 0.2390 0.6594 0.165 Uiso 1 1 d G . .
C1 C 0.8762(10) -0.3731(5) -0.0852(5) 0.0706(18) Uani 1 1 d . . .
H1A H 0.9375 -0.3611 -0.0385 0.106 Uiso 1 1 calc R . .
H1B H 0.8964 -0.4500 -0.0951 0.106 Uiso 1 1 calc R . .
H1C H 0.7486 -0.3441 -0.0717 0.106 Uiso 1 1 calc R . .
O2W O 0.1440(9) 0.2204(6) 0.6747(4) 0.126(2) Uani 1 1 d G . .
H2WA H 0.2470 0.1936 0.6904 0.189 Uiso 1 1 d GD . .
H2WB H 0.0958 0.2787 0.7019 0.189 Uiso 1 1 d G . .
O1W O 0.0966(11) 0.1029(5) 0.5432(3) 0.128(2) Uani 1 1 d G . .
H1WA H 0.0150 0.1611 0.5493 0.192 Uiso 1 1 d G . .
H1WB H 0.1369 0.0849 0.5904 0.192 Uiso 1 1 d G . .
H3WB H 0.472(7) 0.752(13) 0.1898(7) 0.28(9) Uiso 1 1 d 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 N2 2.087(4) . ?
Ru1 N1 2.099(4) . ?
Ru1 C22 2.154(7) . ?
Ru1 C23 2.156(7) . ?
Ru1 C24 2.173(6) . ?
Ru1 C21 2.184(6) . ?
Ru1 C26 2.185(6) . ?
Ru1 C25 2.192(6) . ?
Ru1 Cl2 2.3837(14) . ?
N3 C8 1.324(7) . ?
N3 C9 1.382(6) . ?
N1 C17 1.325(6) . ?
N1 C16 1.358(6) . ?
N2 C14 1.341(6) . ?
N2 C15 1.352(6) . ?
C23 C22 1.348(12) . ?
C23 C24 1.488(13) . ?
C23 H23 0.9800 . ?
N4 C8 1.364(6) . ?
N4 C10 1.367(6) . ?
N4 H4 0.8600 . ?
O1 C2 1.363(7) . ?
O1 C1 1.417(8) . ?
C6 C5 1.390(8) . ?
C6 C7 1.395(8) . ?
C6 C8 1.482(7) . ?
C10 C9 1.387(7) . ?
C10 C11 1.426(7) . ?
C15 C11 1.410(7) . ?
C15 C16 1.436(6) . ?
C16 C20 1.411(7) . ?
C9 C20 1.430(7) . ?
C11 C12 1.407(7) . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?
C12 C13 1.359(8) . ?
C12 H12 0.9300 . ?
C2 C3 1.382(9) . ?
C2 C7 1.386(8) . ?
C17 C18 1.395(8) . ?
C17 H17 0.9300 . ?
C14 C13 1.396(8) . ?
C14 H14 0.9300 . ?
C5 C4 1.385(8) . ?
C5 H5 0.9300 . ?
C20 C19 1.401(7) . ?
C25 C26 1.357(11) . ?
C25 C24 1.427(13) . ?
C25 H25 0.9800 . ?
C19 C18 1.357(8) . ?
C19 H19 0.9300 . ?
C3 C4 1.384(9) . ?
C3 H3 0.9300 . ?
C18 H18 0.9300 . ?
C4 H4A 0.9300 . ?
C13 H13 0.9300 . ?
C7 H7 0.9300 . ?
C26 C21 1.323(10) . ?
C26 H26 0.9800 . ?
C24 H24 0.9800 . ?
C21 C22 1.306(11) . ?
C21 H21 0.9800 . ?
C22 H22 0.9800 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500(11) . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8500 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8501 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8500 . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?

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
N2 Ru1 N1 77.09(15) . . ?
N2 Ru1 C22 134.4(3) . . ?
N1 Ru1 C22 91.8(2) . . ?
N2 Ru1 C23 104.0(3) . . ?
N1 Ru1 C23 105.7(3) . . ?
C22 Ru1 C23 36.4(3) . . ?
N2 Ru1 C24 94.0(2) . . ?
N1 Ru1 C24 142.1(4) . . ?
C22 Ru1 C24 68.2(3) . . ?
C23 Ru1 C24 40.2(4) . . ?
N2 Ru1 C21 168.8(3) . . ?
N1 Ru1 C21 104.0(2) . . ?
C22 Ru1 C21 35.0(3) . . ?
C23 Ru1 C21 64.9(3) . . ?
C24 Ru1 C21 78.3(2) . . ?
N2 Ru1 C26 147.7(3) . . ?
N1 Ru1 C26 134.0(3) . . ?
C22 Ru1 C26 64.2(3) . . ?
C23 Ru1 C26 78.5(3) . . ?
C24 Ru1 C26 66.8(3) . . ?
C21 Ru1 C26 35.3(3) . . ?
N2 Ru1 C25 113.7(2) . . ?
N1 Ru1 C25 168.7(2) . . ?
C22 Ru1 C25 78.3(3) . . ?
C23 Ru1 C25 69.4(3) . . ?
C24 Ru1 C25 38.2(3) . . ?
C21 Ru1 C25 64.7(3) . . ?
C26 Ru1 C25 36.1(3) . . ?
N2 Ru1 Cl2 84.47(13) . . ?
N1 Ru1 Cl2 85.97(13) . . ?
C22 Ru1 Cl2 139.4(3) . . ?
C23 Ru1 Cl2 166.8(2) . . ?
C24 Ru1 Cl2 130.3(4) . . ?
C21 Ru1 Cl2 106.7(2) . . ?
C26 Ru1 Cl2 88.90(18) . . ?
C25 Ru1 Cl2 98.0(2) . . ?
C8 N3 C9 104.7(4) . . ?
C17 N1 C16 118.8(4) . . ?
C17 N1 Ru1 125.8(4) . . ?
C16 N1 Ru1 115.4(3) . . ?
C14 N2 C15 118.2(4) . . ?
C14 N2 Ru1 125.6(3) . . ?
C15 N2 Ru1 116.2(3) . . ?
C22 C23 C24 117.6(7) . . ?
C22 C23 Ru1 71.7(4) . . ?
C24 C23 Ru1 70.5(4) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
Ru1 C23 H23 120.9 . . ?
C8 N4 C10 107.5(4) . . ?
C8 N4 H4 126.3 . . ?
C10 N4 H4 126.3 . . ?
C2 O1 C1 118.4(5) . . ?
C5 C6 C7 119.6(5) . . ?
C5 C6 C8 120.7(5) . . ?
C7 C6 C8 119.6(5) . . ?
N4 C10 C9 105.3(4) . . ?
N4 C10 C11 131.4(5) . . ?
C9 C10 C11 123.3(4) . . ?
N2 C15 C11 123.2(4) . . ?
N2 C15 C16 115.6(4) . . ?
C11 C15 C16 121.2(4) . . ?
N1 C16 C20 122.1(4) . . ?
N1 C16 C15 115.7(4) . . ?
C20 C16 C15 122.2(4) . . ?
N3 C9 C10 110.4(4) . . ?
N3 C9 C20 128.1(4) . . ?
C10 C9 C20 121.5(4) . . ?
N3 C8 N4 112.1(4) . . ?
N3 C8 C6 124.5(5) . . ?
N4 C8 C6 123.4(5) . . ?
C12 C11 C15 117.0(4) . . ?
C12 C11 C10 127.2(5) . . ?
C15 C11 C10 115.9(4) . . ?
H4WA O4W H4WB 109.5 . . ?
C13 C12 C11 119.3(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
O1 C2 C3 116.0(5) . . ?
O1 C2 C7 124.1(5) . . ?
C3 C2 C7 119.9(5) . . ?
N1 C17 C18 121.7(5) . . ?
N1 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
N2 C14 C13 121.7(5) . . ?
N2 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C4 C5 C6 119.9(6) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C19 C20 C16 117.7(5) . . ?
C19 C20 C9 126.2(5) . . ?
C16 C20 C9 116.1(4) . . ?
C26 C25 C24 119.0(7) . . ?
C26 C25 Ru1 71.7(4) . . ?
C24 C25 Ru1 70.2(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
Ru1 C25 H25 120.0 . . ?
C18 C19 C20 118.8(5) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C2 C3 C4 120.2(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C19 C18 C17 120.8(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C3 C4 C5 120.3(6) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C12 C13 C14 120.6(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C2 C7 C6 120.1(5) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C21 C26 C25 121.9(7) . . ?
C21 C26 Ru1 72.3(4) . . ?
C25 C26 Ru1 72.2(4) . . ?
C21 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
Ru1 C26 H26 118.6 . . ?
C25 C24 C23 116.2(6) . . ?
C25 C24 Ru1 71.6(4) . . ?
C23 C24 Ru1 69.3(4) . . ?
C25 C24 H24 121.6 . . ?
C23 C24 H24 121.6 . . ?
Ru1 C24 H24 121.6 . . ?
C22 C21 C26 122.6(7) . . ?
C22 C21 Ru1 71.2(4) . . ?
C26 C21 Ru1 72.4(4) . . ?
C22 C21 H21 118.0 . . ?
C26 C21 H21 118.0 . . ?
Ru1 C21 H21 118.0 . . ?
C21 C22 C23 122.7(8) . . ?
C21 C22 Ru1 73.7(4) . . ?
C23 C22 Ru1 71.9(4) . . ?
C21 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?
Ru1 C22 H22 118.2 . . ?
H3WA O3W H3WB 108.5 . . ?
H5WA O5W H5WB 109.5 . . ?
H6WA O6W H6WB 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H2WA O2W H2WB 109.5 . . ?
H1WA O1W H1WB 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
N2 Ru1 N1 C17 177.9(5) . . . . ?
C22 Ru1 N1 C17 -46.7(6) . . . . ?
C23 Ru1 N1 C17 -80.9(6) . . . . ?
C24 Ru1 N1 C17 -102.4(6) . . . . ?
C21 Ru1 N1 C17 -13.5(6) . . . . ?
C26 Ru1 N1 C17 8.1(6) . . . . ?
C25 Ru1 N1 C17 -18.3(16) . . . . ?
Cl2 Ru1 N1 C17 92.7(5) . . . . ?
N2 Ru1 N1 C16 -1.5(3) . . . . ?
C22 Ru1 N1 C16 133.9(5) . . . . ?
C23 Ru1 N1 C16 99.7(4) . . . . ?
C24 Ru1 N1 C16 78.2(5) . . . . ?
C21 Ru1 N1 C16 167.1(4) . . . . ?
C26 Ru1 N1 C16 -171.3(4) . . . . ?
C25 Ru1 N1 C16 162.3(14) . . . . ?
Cl2 Ru1 N1 C16 -86.7(3) . . . . ?
N1 Ru1 N2 C14 -177.0(5) . . . . ?
C22 Ru1 N2 C14 103.4(5) . . . . ?
C23 Ru1 N2 C14 79.8(6) . . . . ?
C24 Ru1 N2 C14 40.3(6) . . . . ?
C21 Ru1 N2 C14 86.2(12) . . . . ?
C26 Ru1 N2 C14 -10.7(7) . . . . ?
C25 Ru1 N2 C14 6.5(6) . . . . ?
Cl2 Ru1 N2 C14 -89.8(5) . . . . ?
N1 Ru1 N2 C15 1.0(3) . . . . ?
C22 Ru1 N2 C15 -78.7(5) . . . . ?
C23 Ru1 N2 C15 -102.3(5) . . . . ?
C24 Ru1 N2 C15 -141.8(5) . . . . ?
C21 Ru1 N2 C15 -95.9(12) . . . . ?
C26 Ru1 N2 C15 167.2(4) . . . . ?
C25 Ru1 N2 C15 -175.6(4) . . . . ?
Cl2 Ru1 N2 C15 88.1(3) . . . . ?
N2 Ru1 C23 C22 151.3(5) . . . . ?
N1 Ru1 C23 C22 71.0(5) . . . . ?
C24 Ru1 C23 C22 -129.4(7) . . . . ?
C21 Ru1 C23 C22 -27.4(4) . . . . ?
C26 Ru1 C23 C22 -61.8(5) . . . . ?
C25 Ru1 C23 C22 -98.3(5) . . . . ?
Cl2 Ru1 C23 C22 -80.1(16) . . . . ?
N2 Ru1 C23 C24 -79.4(5) . . . . ?
N1 Ru1 C23 C24 -159.6(4) . . . . ?
C22 Ru1 C23 C24 129.4(7) . . . . ?
C21 Ru1 C23 C24 102.0(5) . . . . ?
C26 Ru1 C23 C24 67.6(5) . . . . ?
C25 Ru1 C23 C24 31.1(4) . . . . ?
Cl2 Ru1 C23 C24 49.3(17) . . . . ?
C8 N4 C10 C9 0.6(6) . . . . ?
C8 N4 C10 C11 179.4(5) . . . . ?
C14 N2 C15 C11 -1.5(8) . . . . ?
Ru1 N2 C15 C11 -179.5(4) . . . . ?
C14 N2 C15 C16 177.7(5) . . . . ?
Ru1 N2 C15 C16 -0.4(6) . . . . ?
C17 N1 C16 C20 1.3(8) . . . . ?
Ru1 N1 C16 C20 -179.2(4) . . . . ?
C17 N1 C16 C15 -177.7(5) . . . . ?
Ru1 N1 C16 C15 1.7(6) . . . . ?
N2 C15 C16 N1 -0.9(7) . . . . ?
C11 C15 C16 N1 178.3(4) . . . . ?
N2 C15 C16 C20 -180.0(5) . . . . ?
C11 C15 C16 C20 -0.8(8) . . . . ?
C8 N3 C9 C10 0.5(6) . . . . ?
C8 N3 C9 C20 -178.4(5) . . . . ?
N4 C10 C9 N3 -0.7(6) . . . . ?
C11 C10 C9 N3 -179.6(5) . . . . ?
N4 C10 C9 C20 178.3(5) . . . . ?
C11 C10 C9 C20 -0.6(8) . . . . ?
C9 N3 C8 N4 -0.1(6) . . . . ?
C9 N3 C8 C6 178.7(5) . . . . ?
C10 N4 C8 N3 -0.3(6) . . . . ?
C10 N4 C8 C6 -179.1(5) . . . . ?
C5 C6 C8 N3 -178.6(5) . . . . ?
C7 C6 C8 N3 2.3(8) . . . . ?
C5 C6 C8 N4 0.1(8) . . . . ?
C7 C6 C8 N4 -179.0(5) . . . . ?
N2 C15 C11 C12 0.0(8) . . . . ?
C16 C15 C11 C12 -179.2(5) . . . . ?
N2 C15 C11 C10 179.8(5) . . . . ?
C16 C15 C11 C10 0.6(7) . . . . ?
N4 C10 C11 C12 1.2(10) . . . . ?
C9 C10 C11 C12 179.8(5) . . . . ?
N4 C10 C11 C15 -178.6(5) . . . . ?
C9 C10 C11 C15 0.0(8) . . . . ?
C15 C11 C12 C13 1.0(8) . . . . ?
C10 C11 C12 C13 -178.8(5) . . . . ?
C1 O1 C2 C3 175.3(6) . . . . ?
C1 O1 C2 C7 -5.7(9) . . . . ?
C16 N1 C17 C18 -1.8(9) . . . . ?
Ru1 N1 C17 C18 178.8(5) . . . . ?
C15 N2 C14 C13 2.0(9) . . . . ?
Ru1 N2 C14 C13 179.9(5) . . . . ?
C7 C6 C5 C4 -0.8(9) . . . . ?
C8 C6 C5 C4 -180.0(5) . . . . ?
N1 C16 C20 C19 -0.4(8) . . . . ?
C15 C16 C20 C19 178.6(5) . . . . ?
N1 C16 C20 C9 -178.8(5) . . . . ?
C15 C16 C20 C9 0.2(7) . . . . ?
N3 C9 C20 C19 1.0(10) . . . . ?
C10 C9 C20 C19 -177.8(6) . . . . ?
N3 C9 C20 C16 179.3(5) . . . . ?
C10 C9 C20 C16 0.5(8) . . . . ?
N2 Ru1 C25 C26 -164.4(4) . . . . ?
N1 Ru1 C25 C26 32.9(17) . . . . ?
C22 Ru1 C25 C26 62.0(5) . . . . ?
C23 Ru1 C25 C26 98.9(5) . . . . ?
C24 Ru1 C25 C26 131.5(6) . . . . ?
C21 Ru1 C25 C26 27.7(4) . . . . ?
Cl2 Ru1 C25 C26 -77.0(4) . . . . ?
N2 Ru1 C25 C24 64.0(5) . . . . ?
N1 Ru1 C25 C24 -98.7(16) . . . . ?
C22 Ru1 C25 C24 -69.6(5) . . . . ?
C23 Ru1 C25 C24 -32.6(5) . . . . ?
C21 Ru1 C25 C24 -103.8(5) . . . . ?
C26 Ru1 C25 C24 -131.5(6) . . . . ?
Cl2 Ru1 C25 C24 151.5(4) . . . . ?
C16 C20 C19 C18 -0.1(9) . . . . ?
C9 C20 C19 C18 178.1(6) . . . . ?
O1 C2 C3 C4 -179.7(5) . . . . ?
C7 C2 C3 C4 1.2(9) . . . . ?
C20 C19 C18 C17 -0.4(10) . . . . ?
N1 C17 C18 C19 1.4(11) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C6 C5 C4 C3 0.1(9) . . . . ?
C11 C12 C13 C14 -0.4(9) . . . . ?
N2 C14 C13 C12 -1.1(10) . . . . ?
O1 C2 C7 C6 179.1(5) . . . . ?
C3 C2 C7 C6 -1.9(9) . . . . ?
C5 C6 C7 C2 1.7(8) . . . . ?
C8 C6 C7 C2 -179.1(5) . . . . ?
C24 C25 C26 C21 -1.2(10) . . . . ?
Ru1 C25 C26 C21 -54.9(6) . . . . ?
C24 C25 C26 Ru1 53.7(5) . . . . ?
N2 Ru1 C26 C21 160.5(4) . . . . ?
N1 Ru1 C26 C21 -38.3(6) . . . . ?
C22 Ru1 C26 C21 26.9(5) . . . . ?
C23 Ru1 C26 C21 62.5(5) . . . . ?
C24 Ru1 C26 C21 102.9(5) . . . . ?
C25 Ru1 C26 C21 133.2(7) . . . . ?
Cl2 Ru1 C26 C21 -121.6(5) . . . . ?
N2 Ru1 C26 C25 27.4(7) . . . . ?
N1 Ru1 C26 C25 -171.5(4) . . . . ?
C22 Ru1 C26 C25 -106.2(5) . . . . ?
C23 Ru1 C26 C25 -70.7(5) . . . . ?
C24 Ru1 C26 C25 -30.2(5) . . . . ?
C21 Ru1 C26 C25 -133.2(7) . . . . ?
Cl2 Ru1 C26 C25 105.2(4) . . . . ?
C26 C25 C24 C23 0.3(9) . . . . ?
Ru1 C25 C24 C23 54.6(5) . . . . ?
C26 C25 C24 Ru1 -54.4(5) . . . . ?
C22 C23 C24 C25 0.0(9) . . . . ?
Ru1 C23 C24 C25 -55.8(5) . . . . ?
C22 C23 C24 Ru1 55.9(6) . . . . ?
N2 Ru1 C24 C25 -124.4(4) . . . . ?
N1 Ru1 C24 C25 161.6(4) . . . . ?
C22 Ru1 C24 C25 98.9(5) . . . . ?
C23 Ru1 C24 C25 128.5(6) . . . . ?
C21 Ru1 C24 C25 63.8(5) . . . . ?
C26 Ru1 C24 C25 28.7(4) . . . . ?
Cl2 Ru1 C24 C25 -38.3(5) . . . . ?
N2 Ru1 C24 C23 107.1(5) . . . . ?
N1 Ru1 C24 C23 33.1(6) . . . . ?
C22 Ru1 C24 C23 -29.6(4) . . . . ?
C21 Ru1 C24 C23 -64.8(5) . . . . ?
C26 Ru1 C24 C23 -99.8(5) . . . . ?
C25 Ru1 C24 C23 -128.5(6) . . . . ?
Cl2 Ru1 C24 C23 -166.8(4) . . . . ?
C25 C26 C21 C22 1.9(10) . . . . ?
Ru1 C26 C21 C22 -52.9(6) . . . . ?
C25 C26 C21 Ru1 54.8(6) . . . . ?
N2 Ru1 C21 C22 21.6(14) . . . . ?
N1 Ru1 C21 C22 -72.6(5) . . . . ?
C23 Ru1 C21 C22 28.4(5) . . . . ?
C24 Ru1 C21 C22 68.6(6) . . . . ?
C26 Ru1 C21 C22 134.8(7) . . . . ?
C25 Ru1 C21 C22 106.4(5) . . . . ?
Cl2 Ru1 C21 C22 -162.5(4) . . . . ?
N2 Ru1 C21 C26 -113.1(12) . . . . ?
N1 Ru1 C21 C26 152.6(4) . . . . ?
C22 Ru1 C21 C26 -134.8(7) . . . . ?
C23 Ru1 C21 C26 -106.3(5) . . . . ?
C24 Ru1 C21 C26 -66.2(5) . . . . ?
C25 Ru1 C21 C26 -28.4(5) . . . . ?
Cl2 Ru1 C21 C26 62.7(4) . . . . ?
C26 C21 C22 C23 -1.6(11) . . . . ?
Ru1 C21 C22 C23 -55.1(6) . . . . ?
C26 C21 C22 Ru1 53.5(6) . . . . ?
C24 C23 C22 C21 0.6(10) . . . . ?
Ru1 C23 C22 C21 55.9(6) . . . . ?
C24 C23 C22 Ru1 -55.3(5) . . . . ?
N2 Ru1 C22 C21 -174.3(4) . . . . ?
N1 Ru1 C22 C21 112.1(5) . . . . ?
C23 Ru1 C22 C21 -133.5(7) . . . . ?
C24 Ru1 C22 C21 -101.0(5) . . . . ?
C26 Ru1 C22 C21 -27.1(4) . . . . ?
C25 Ru1 C22 C21 -62.4(5) . . . . ?
Cl2 Ru1 C22 C21 26.2(6) . . . . ?
N2 Ru1 C22 C23 -40.8(6) . . . . ?
N1 Ru1 C22 C23 -114.4(5) . . . . ?
C24 Ru1 C22 C23 32.5(5) . . . . ?
C21 Ru1 C22 C23 133.5(7) . . . . ?
C26 Ru1 C22 C23 106.4(5) . . . . ?
C25 Ru1 C22 C23 71.1(5) . . . . ?
Cl2 Ru1 C22 C23 159.7(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 Cl1 0.86 2.42 3.270(4) 168.1 2_665
O4W H4WA Cl1 0.85 2.36 3.204(5) 169.6 1_655
O4W H4WB N3 0.85 2.07 2.899(6) 163.7 1_565
O3W H3WA Cl1 0.85 2.36 3.194(5) 166.4 .
O5W H5WA Cl2 0.85 2.75 3.178(5) 113.2 2_666
O5W H5WB O6W 0.85 2.21 3.012(10) 157.2 2_666
O6W H6WA O2W 0.85 2.27 2.771(9) 117.6 .
O6W H6WB O3W 0.85 1.92 2.686(8) 149.3 2_666
O2W H2WA O6W 0.85 2.31 2.771(9) 114.5 .
O2W H2WB Cl1 0.85 2.61 3.250(6) 132.5 2_566
O1W H1WA O5W 0.85 2.48 2.817(12) 104.2 2_566
O1W H1WB O2W 0.85 2.22 2.707 116.5 .
O3W H3WB O4W 0.8500(11) 1.864(10) 2.712(7) 176(8) .

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        62.92
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.844
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.095
_database_code_depnum_ccdc_archive 'CCDC 988211'
#######################################################################
#
#                 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_added_by_encifer
#Added by publCIF



_audit_update_record             
;
2014-02-12 # Formatted by publCIF

;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H22 Cl N4 O Ru, Cl, 4(H2 O)'
_chemical_formula_sum            'C27 H30 Cl2 N4 O5 Ru'
_chemical_formula_weight         662.52

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'
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)/n  '

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

_cell_length_a                   12.0937(10)
_cell_length_b                   7.7505(4)
_cell_length_c                   30.5757(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.219(6)
_cell_angle_gamma                90.00
_cell_volume                     2861.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10383
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      24.99

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  0.897
_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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            10383
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         24.99
_reflns_number_total             5030
_reflns_number_gt                3606
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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 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)+(0.0870P)²+2.3853P] 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         5030
_refine_ls_number_parameters     352
_refine_ls_number_restraints     570
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1977
_refine_ls_wR_factor_gt          0.1736
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.184
_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 0.88971(5) 1.13959(7) 0.180634(16) 0.0466(2) Uani 1 1 d . . .
Cl2 Cl 0.87860(18) 0.8469(2) 0.20636(6) 0.0625(5) Uani 1 1 d . . .
N3 N 0.4913(5) 0.8443(6) 0.04025(18) 0.0479(14) Uani 1 1 d . . .
N2 N 0.8970(5) 1.0241(7) 0.11924(16) 0.0457(13) Uani 1 1 d . . .
C10 C 0.6786(6) 0.8650(8) 0.0416(2) 0.0443(12) Uani 1 1 d U . .
N4 N 0.6406(5) 0.7795(7) 0.00380(17) 0.0454(13) Uani 1 1 d . . .
N1 N 0.7226(5) 1.1057(6) 0.16180(16) 0.0439(13) Uani 1 1 d . . .
C16 C 0.7016(6) 1.0279(7) 0.1221(2) 0.0434(12) Uani 1 1 d U . .
C17 C 0.6373(6) 1.1421(8) 0.1853(2) 0.0525(14) Uani 1 1 d U . .
H17 H 0.6510 1.1946 0.2124 0.063 Uiso 1 1 calc R . .
C15 C 0.7980(6) 0.9842(8) 0.0989(2) 0.0447(12) Uani 1 1 d U . .
C11 C 0.7895(6) 0.9006(8) 0.0582(2) 0.0451(12) Uani 1 1 d U . .
C8 C 0.5296(6) 0.7720(8) 0.0048(2) 0.0483(13) Uani 1 1 d U . .
C21 C 0.8654(9) 1.4088(12) 0.1996(4) 0.0883(19) Uani 1 1 d U . .
H21 H 0.7915 1.4581 0.1936 0.106 Uiso 1 1 calc R . .
C12 C 0.8864(6) 0.8578(9) 0.0384(2) 0.0537(14) Uani 1 1 d U . .
H12 H 0.8836 0.8046 0.0111 0.064 Uiso 1 1 calc R . .
C18 C 0.5265(6) 1.1054(9) 0.1714(2) 0.0537(15) Uani 1 1 d U . .
H18 H 0.4688 1.1340 0.1889 0.064 Uiso 1 1 calc R . .
C9 C 0.5853(6) 0.9025(8) 0.0635(2) 0.0459(12) Uani 1 1 d U . .
C19 C 0.5056(6) 1.0273(9) 0.1319(2) 0.0519(14) Uani 1 1 d U . .
H19 H 0.4331 1.0015 0.1223 0.062 Uiso 1 1 calc R . .
C20 C 0.5928(6) 0.9857(8) 0.1057(2) 0.0441(12) Uani 1 1 d U . .
C6 C 0.4622(6) 0.6821(8) -0.0309(2) 0.0526(14) Uani 1 1 d U . .
C13 C 0.9858(7) 0.8948(9) 0.0596(2) 0.0582(15) Uani 1 1 d U . .
H13 H 1.0514 0.8645 0.0472 0.070 Uiso 1 1 calc R . .
O1 O 0.1778(5) 0.5620(9) -0.0626(2) 0.0893(18) Uani 1 1 d . . .
C5 C 0.5146(7) 0.6093(9) -0.0653(2) 0.0600(15) Uani 1 1 d U . .
H5 H 0.5909 0.6189 -0.0670 0.072 Uiso 1 1 calc R . .
C7 C 0.3494(7) 0.6690(9) -0.0282(2) 0.0587(15) Uani 1 1 d U . .
H7 H 0.3149 0.7166 -0.0046 0.070 Uiso 1 1 calc R . .
C3 C 0.3414(7) 0.5095(9) -0.0952(2) 0.0641(16) Uani 1 1 d U . .
H3A H 0.2998 0.4504 -0.1169 0.077 Uiso 1 1 calc R . .
C4 C 0.4500(7) 0.5196(9) -0.0981(2) 0.0631(16) Uani 1 1 d U . .
H4A H 0.4836 0.4684 -0.1215 0.076 Uiso 1 1 calc R . .
C14 C 0.9886(6) 0.9784(9) 0.1001(2) 0.0551(15) Uani 1 1 d U . .
H14 H 1.0570 1.0031 0.1142 0.066 Uiso 1 1 calc R . .
C2 C 0.2878(7) 0.5828(9) -0.0615(3) 0.0603(15) Uani 1 1 d U . .
C22 C 0.9317(9) 1.4056(11) 0.1673(3) 0.086(2) Uani 1 1 d U . .
H22 H 0.9067 1.4566 0.1391 0.103 Uiso 1 1 calc R . .
C25 C 0.9733(9) 1.2214(12) 0.2431(3) 0.0825(19) Uani 1 1 d U . .
C26 C 0.8819(9) 1.3237(12) 0.2354(3) 0.0850(19) Uani 1 1 d U . .
H26 H 0.8208 1.3134 0.2550 0.102 Uiso 1 1 calc R . .
C23 C 1.0274(8) 1.3092(11) 0.1698(3) 0.0806(18) Uani 1 1 d U . .
H23 H 1.0711 1.2945 0.1441 0.097 Uiso 1 1 calc R . .
C24 C 1.0536(8) 1.2086(12) 0.2100(3) 0.086(2) Uani 1 1 d U . .
H24 H 1.1149 1.1258 0.2122 0.104 Uiso 1 1 calc R . .
C27 C 0.9902(12) 1.1292(15) 0.2847(4) 0.136(4) Uani 1 1 d U . .
H27A H 1.0407 1.1929 0.3040 0.204 Uiso 1 1 calc R . .
H27B H 1.0203 1.0170 0.2795 0.204 Uiso 1 1 calc R . .
H27C H 0.9205 1.1172 0.2981 0.204 Uiso 1 1 calc R . .
C1 C 0.1182(8) 0.6294(12) -0.0270(3) 0.086(3) Uani 1 1 d U . .
H1A H 0.1462 0.5784 0.0000 0.129 Uiso 1 1 calc R . .
H1B H 0.0409 0.6025 -0.0317 0.129 Uiso 1 1 calc R . .
H1C H 0.1276 0.7523 -0.0256 0.129 Uiso 1 1 calc R . .
Cl1 Cl 0.1910(2) 0.2892(4) 0.07102(8) 0.0917(8) Uani 1 1 d . . .
O1W O 0.2695(5) 0.8889(8) 0.06537(18) 0.100(2) Uani 1 1 d G . .
H1WA H 0.2915 0.8041 0.0812 0.150 Uiso 1 1 d G . .
H1WB H 0.2371 0.9619 0.0810 0.150 Uiso 1 1 d G . .
O2W O 0.1430(7) 0.7115(11) 0.2072(2) 0.185(4) Uani 1 1 d G . .
H2WA H 0.2001 0.6490 0.2048 0.278 Uiso 1 1 d G . .
H2WB H 0.1228 0.7533 0.1823 0.278 Uiso 1 1 d G . .
O3W O 0.2259(7) 0.6309(6) 0.1263(2) 0.207(6) Uani 1 1 d G . .
H3WA H 0.1562 0.6302 0.1208 0.311 Uiso 1 1 d G . .
H3WB H 0.2448 0.7253 0.1388 0.311 Uiso 1 1 d G . .
O4W O 0.2990(8) 0.9964(13) 0.2205(2) 0.252(7) Uani 1 1 d G . .
H4WA H 0.2566 0.9447 0.2375 0.378 Uiso 1 1 d G . .
H4WB H 0.2697 0.9962 0.1946 0.378 Uiso 1 1 d G . .
H4 H 0.695(5) 0.750(8) -0.013(2) 0.05(2) 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 N2 2.086(5) . ?
Ru1 N1 2.086(6) . ?
Ru1 C23 2.161(8) . ?
Ru1 C22 2.168(8) . ?
Ru1 C21 2.189(9) . ?
Ru1 C24 2.196(9) . ?
Ru1 C25 2.205(8) . ?
Ru1 C26 2.206(9) . ?
Ru1 Cl2 2.4073(18) . ?
N3 C8 1.327(9) . ?
N3 C9 1.383(9) . ?
N2 C14 1.330(8) . ?
N2 C15 1.353(8) . ?
C10 C9 1.376(9) . ?
C10 N4 1.387(8) . ?
C10 C11 1.434(9) . ?
N4 C8 1.346(9) . ?
N4 H4 0.90(7) . ?
N1 C17 1.320(9) . ?
N1 C16 1.366(8) . ?
C16 C20 1.420(9) . ?
C16 C15 1.440(9) . ?
C17 C18 1.412(10) . ?
C17 H17 0.9300 . ?
C15 C11 1.402(9) . ?
C11 C12 1.388(9) . ?
C8 C6 1.497(9) . ?
C21 C26 1.284(13) . ?
C21 C22 1.307(15) . ?
C21 H21 0.9800 . ?
C12 C13 1.363(10) . ?
C12 H12 0.9300 . ?
C18 C19 1.362(9) . ?
C18 H18 0.9300 . ?
C9 C20 1.440(9) . ?
C19 C20 1.397(9) . ?
C19 H19 0.9300 . ?
C6 C7 1.375(10) . ?
C6 C5 1.379(11) . ?
C13 C14 1.395(9) . ?
C13 H13 0.9300 . ?
O1 C2 1.338(10) . ?
O1 C1 1.436(11) . ?
C5 C4 1.418(10) . ?
C5 H5 0.9300 . ?
C7 C2 1.398(10) . ?
C7 H7 0.9300 . ?
C3 C4 1.323(11) . ?
C3 C2 1.373(11) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C14 H14 0.9300 . ?
C22 C23 1.376(13) . ?
C22 H22 0.9800 . ?
C25 C26 1.370(13) . ?
C25 C24 1.446(13) . ?
C25 C27 1.463(14) . ?
C26 H26 0.9800 . ?
C23 C24 1.474(13) . ?
C23 H23 0.9800 . ?
C24 H24 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8502 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.8502 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8499 . ?

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
N2 Ru1 N1 77.7(2) . . ?
N2 Ru1 C23 93.0(3) . . ?
N1 Ru1 C23 141.0(3) . . ?
N2 Ru1 C22 102.5(3) . . ?
N1 Ru1 C22 107.5(3) . . ?
C23 Ru1 C22 37.1(4) . . ?
N2 Ru1 C21 131.3(3) . . ?
N1 Ru1 C21 92.9(3) . . ?
C23 Ru1 C21 64.9(4) . . ?
C22 Ru1 C21 34.9(4) . . ?
N2 Ru1 C24 112.9(3) . . ?
N1 Ru1 C24 169.0(3) . . ?
C23 Ru1 C24 39.5(3) . . ?
C22 Ru1 C24 68.3(4) . . ?
C21 Ru1 C24 77.9(4) . . ?
N2 Ru1 C25 149.7(3) . . ?
N1 Ru1 C25 131.7(3) . . ?
C23 Ru1 C25 68.7(3) . . ?
C22 Ru1 C25 77.8(3) . . ?
C21 Ru1 C25 63.8(4) . . ?
C24 Ru1 C25 38.4(3) . . ?
N2 Ru1 C26 165.1(3) . . ?
N1 Ru1 C26 102.1(3) . . ?
C23 Ru1 C26 77.8(4) . . ?
C22 Ru1 C26 63.2(4) . . ?
C21 Ru1 C26 34.0(3) . . ?
C24 Ru1 C26 66.9(4) . . ?
C25 Ru1 C26 36.2(3) . . ?
N2 Ru1 Cl2 84.00(15) . . ?
N1 Ru1 Cl2 84.29(15) . . ?
C23 Ru1 Cl2 132.9(3) . . ?
C22 Ru1 Cl2 167.4(3) . . ?
C21 Ru1 Cl2 143.2(3) . . ?
C24 Ru1 Cl2 99.3(3) . . ?
C25 Ru1 Cl2 91.1(2) . . ?
C26 Ru1 Cl2 110.8(3) . . ?
C8 N3 C9 104.1(6) . . ?
C14 N2 C15 118.3(6) . . ?
C14 N2 Ru1 126.0(5) . . ?
C15 N2 Ru1 115.5(4) . . ?
C9 C10 N4 105.3(6) . . ?
C9 C10 C11 124.2(6) . . ?
N4 C10 C11 130.3(6) . . ?
C8 N4 C10 106.7(6) . . ?
C8 N4 H4 140(4) . . ?
C10 N4 H4 113(4) . . ?
C17 N1 C16 117.7(6) . . ?
C17 N1 Ru1 126.7(4) . . ?
C16 N1 Ru1 115.5(4) . . ?
N1 C16 C20 122.6(6) . . ?
N1 C16 C15 115.2(6) . . ?
C20 C16 C15 122.1(6) . . ?
N1 C17 C18 123.4(6) . . ?
N1 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
N2 C15 C11 122.2(6) . . ?
N2 C15 C16 116.1(6) . . ?
C11 C15 C16 121.7(6) . . ?
C12 C11 C15 118.4(6) . . ?
C12 C11 C10 126.5(6) . . ?
C15 C11 C10 115.1(6) . . ?
N3 C8 N4 113.2(6) . . ?
N3 C8 C6 126.3(7) . . ?
N4 C8 C6 120.5(6) . . ?
C26 C21 C22 124.3(12) . . ?
C26 C21 Ru1 73.7(6) . . ?
C22 C21 Ru1 71.6(5) . . ?
C26 C21 H21 117.2 . . ?
C22 C21 H21 117.2 . . ?
Ru1 C21 H21 117.2 . . ?
C13 C12 C11 119.0(6) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C19 C18 C17 118.8(7) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C10 C9 N3 110.7(6) . . ?
C10 C9 C20 121.3(6) . . ?
N3 C9 C20 128.0(6) . . ?
C18 C19 C20 120.2(7) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C16 117.3(6) . . ?
C19 C20 C9 127.2(6) . . ?
C16 C20 C9 115.5(6) . . ?
C7 C6 C5 121.1(7) . . ?
C7 C6 C8 119.4(7) . . ?
C5 C6 C8 119.4(7) . . ?
C12 C13 C14 119.8(7) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C2 O1 C1 118.6(7) . . ?
C6 C5 C4 118.7(8) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C6 C7 C2 118.7(7) . . ?
C6 C7 H7 120.6 . . ?
C2 C7 H7 120.6 . . ?
C4 C3 C2 122.6(8) . . ?
C4 C3 H3A 118.7 . . ?
C2 C3 H3A 118.7 . . ?
C3 C4 C5 119.5(8) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
N2 C14 C13 122.3(7) . . ?
N2 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
O1 C2 C3 116.3(7) . . ?
O1 C2 C7 124.4(8) . . ?
C3 C2 C7 119.3(8) . . ?
C21 C22 C23 121.1(10) . . ?
C21 C22 Ru1 73.5(5) . . ?
C23 C22 Ru1 71.2(5) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
Ru1 C22 H22 119.1 . . ?
C26 C25 C24 119.1(9) . . ?
C26 C25 C27 120.3(11) . . ?
C24 C25 C27 120.6(11) . . ?
C26 C25 Ru1 72.0(5) . . ?
C24 C25 Ru1 70.5(5) . . ?
C27 C25 Ru1 130.4(7) . . ?
C21 C26 C25 121.9(11) . . ?
C21 C26 Ru1 72.3(6) . . ?
C25 C26 Ru1 71.8(5) . . ?
C21 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
Ru1 C26 H26 118.5 . . ?
C22 C23 C24 118.4(9) . . ?
C22 C23 Ru1 71.7(5) . . ?
C24 C23 Ru1 71.5(5) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
Ru1 C23 H23 120.5 . . ?
C25 C24 C23 115.2(9) . . ?
C25 C24 Ru1 71.2(5) . . ?
C23 C24 Ru1 69.0(5) . . ?
C25 C24 H24 122.1 . . ?
C23 C24 H24 122.1 . . ?
Ru1 C24 H24 122.1 . . ?
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 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H1WA O1W H1WB 109.5 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?
H4WA O4W H4WB 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4W H4WA O2W 0.85 2.42 2.918 117.8 .
O3W H3WB O1W 0.85 2.61 2.804 94.3 .
O2W H2WB O3W 0.85 2.37 2.790 111.0 .
O2W H2WA O4W 0.85 2.57 2.825(16) 98.6 2_545
O1W H1WB Cl1 0.85 2.61 3.252(7) 133.1 1_565
O1W H1WA O3W 0.85 2.11 2.804 138.2 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.113

_database_code_depnum_ccdc_archive 'CCDC 986534'
