# 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
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data_JC_TKR_01_32

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H38 Cl3 Ir2 N3'
_chemical_formula_sum            'C29 H38 Cl3 Ir2 N3'
_chemical_formula_weight         919.37

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna21

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

_cell_length_a                   25.9283(6)
_cell_length_b                   9.0626(2)
_cell_length_c                   12.5119(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2940.02(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.53

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_exptl_absorpt_coefficient_mu    9.340
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13733
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         27.53
_reflns_number_total             6190
_reflns_number_gt                5814
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
During the refinement cycles, 
an attempt of fully anisotropic model for all non-hydrogen 
atoms led the temperature factors of C(2), C(6), C(12), C(20), 
C(21), C(22) and C(23) atoms to non-positive definite. 
DELU and SIMU instructions combined with anisotropic refinement 
were performed for these carbon atoms but no improvement was 
achieved. So, isotropic refinement was applied to these 7 carbon
 atoms to achieve a convenient convergence. The carbon atoms 
in the pentamethyl cyclopentadienyl ligands were treated 
with DELU and SIMU instructions with idealized rigid pentamethyl
Cp ring model. 
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)+(0.1015P)²+0.0000P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.035(15)
_refine_ls_number_reflns         6190
_refine_ls_number_parameters     308
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1449
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.046
_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
C1 C 0.1309(6) 0.1024(13) 0.5731(13) 0.026(3) Uani 1 1 d . . .
H1A H 0.0990 0.1568 0.5584 0.039 Uiso 1 1 calc R . .
H1B H 0.1227 0.0120 0.6127 0.039 Uiso 1 1 calc R . .
H1C H 0.1477 0.0766 0.5055 0.039 Uiso 1 1 calc R . .
C2 C 0.2109 0.1528 0.6694 0.0144(18) Uiso 1 1 d . . .
C3 C 0.1554(5) 0.3393(11) 0.6636(13) 0.020(2) Uani 1 1 d . . .
H3 H 0.123(5) 0.395(8) 0.647(3) 0.024 Uiso 1 1 calc R . .
C4 C 0.1960(4) 0.3924(12) 0.7169(12) 0.016(2) Uani 1 1 d . . .
H4 H 0.1994(7) 0.482(14) 0.744(5) 0.019 Uiso 1 1 calc R . .
C5 C 0.2831(5) 0.2724(12) 0.7557(12) 0.017(2) Uani 1 1 d . . .
C6 C 0.3064 0.1319 0.7379 0.013(2) Uiso 1 1 d . . .
C7 C 0.3553(5) 0.1167(11) 0.7692(12) 0.015(2) Uani 1 1 d . . .
H7 H 0.369(2) 0.033(14) 0.7607(19) 0.018 Uiso 1 1 calc R . .
C8 C 0.3623(4) 0.3612(11) 0.8278(13) 0.019(2) Uani 1 1 d . . .
H8 H 0.386(3) 0.458(11) 0.863(4) 0.023 Uiso 1 1 calc R . .
C9 C 0.3104(5) 0.3869(12) 0.8003(12) 0.020(3) Uani 1 1 d . . .
H9 H 0.297(3) 0.464(15) 0.810(2) 0.024 Uiso 1 1 calc R . .
C10 C 0.2647(6) -0.2653(13) 0.6165(13) 0.022(2) Uani 1 1 d U . .
C11 C 0.2997(5) -0.2360(11) 0.7047(12) 0.020(2) Uani 1 1 d U . .
C12 C 0.2670(5) -0.1868(12) 0.7946(12) 0.015(2) Uiso 1 1 d U . .
C13 C 0.2132(5) -0.1822(11) 0.7581(13) 0.018(2) Uani 1 1 d U . .
C14 C 0.2127(5) -0.2328(12) 0.6481(13) 0.022(2) Uani 1 1 d U . .
C15 C 0.2813(6) -0.3192(14) 0.5092(14) 0.030(3) Uani 1 1 d U . .
H15A H 0.2516 -0.3624 0.4719 0.044 Uiso 1 1 calc R . .
H15B H 0.3082 -0.3942 0.5177 0.044 Uiso 1 1 calc R . .
H15C H 0.2948 -0.2364 0.4674 0.044 Uiso 1 1 calc R . .
C16 C 0.3579(5) -0.2672(13) 0.7042(14) 0.027(3) Uani 1 1 d U . .
H16A H 0.3737 -0.2245 0.7684 0.041 Uiso 1 1 calc R . .
H16B H 0.3736 -0.2229 0.6405 0.041 Uiso 1 1 calc R . .
H16C H 0.3638 -0.3740 0.7035 0.041 Uiso 1 1 calc R . .
C17 C 0.2859(5) -0.1603(14) 0.9055(13) 0.023(3) Uani 1 1 d U . .
H17A H 0.3221 -0.1290 0.9032 0.035 Uiso 1 1 calc R . .
H17B H 0.2830 -0.2515 0.9472 0.035 Uiso 1 1 calc R . .
H17C H 0.2651 -0.0829 0.9391 0.035 Uiso 1 1 calc R . .
C18 C 0.1684(5) -0.1497(13) 0.8244(14) 0.027(3) Uani 1 1 d U . .
H18A H 0.1761 -0.0657 0.8710 0.040 Uiso 1 1 calc R . .
H18B H 0.1600 -0.2361 0.8682 0.040 Uiso 1 1 calc R . .
H18C H 0.1389 -0.1255 0.7785 0.040 Uiso 1 1 calc R . .
C19 C 0.1648(7) -0.2720(14) 0.5841(15) 0.039(4) Uani 1 1 d U . .
H19A H 0.1341 -0.2556 0.6280 0.059 Uiso 1 1 calc R . .
H19B H 0.1665 -0.3760 0.5627 0.059 Uiso 1 1 calc R . .
H19C H 0.1631 -0.2098 0.5201 0.059 Uiso 1 1 calc R . .
C20 C 0.5118(5) 0.3358(13) 0.7520(13) 0.021(2) Uiso 1 1 d U . .
C21 C 0.5419(5) 0.2336(13) 0.8138(12) 0.020(2) Uiso 1 1 d U . .
C22 C 0.5310(5) 0.0853(14) 0.7759(13) 0.026(3) Uiso 1 1 d U . .
C23 C 0.4919(5) 0.0962(13) 0.6946(12) 0.025(3) Uiso 1 1 d U . .
C24 C 0.4814(5) 0.2512(13) 0.6763(16) 0.028(3) Uani 1 1 d U . .
C25 C 0.5141(7) 0.4983(14) 0.7623(16) 0.037(4) Uani 1 1 d U . .
H25A H 0.4802 0.5405 0.7463 0.055 Uiso 1 1 calc R . .
H25B H 0.5397 0.5375 0.7121 0.055 Uiso 1 1 calc R . .
H25C H 0.5241 0.5244 0.8355 0.055 Uiso 1 1 calc R . .
C26 C 0.5826(6) 0.2716(18) 0.8928(16) 0.038(4) Uani 1 1 d U . .
H26A H 0.5705 0.3523 0.9385 0.057 Uiso 1 1 calc R . .
H26B H 0.6139 0.3025 0.8551 0.057 Uiso 1 1 calc R . .
H26C H 0.5902 0.1850 0.9370 0.057 Uiso 1 1 calc R . .
C27 C 0.5561(6) -0.0552(17) 0.8151(18) 0.043(4) Uani 1 1 d U . .
H27A H 0.5322 -0.1075 0.8627 0.065 Uiso 1 1 calc R . .
H27B H 0.5877 -0.0311 0.8543 0.065 Uiso 1 1 calc R . .
H27C H 0.5645 -0.1183 0.7539 0.065 Uiso 1 1 calc R . .
C28 C 0.4704(8) -0.0306(18) 0.6344(16) 0.046(5) Uani 1 1 d U . .
H28A H 0.4581 -0.1057 0.6847 0.069 Uiso 1 1 calc R . .
H28B H 0.4972 -0.0730 0.5886 0.069 Uiso 1 1 calc R . .
H28C H 0.4415 0.0031 0.5900 0.069 Uiso 1 1 calc R . .
C29 C 0.4448(8) 0.311(2) 0.5967(15) 0.046(4) Uani 1 1 d U . .
H29A H 0.4339 0.4104 0.6188 0.069 Uiso 1 1 calc R . .
H29B H 0.4146 0.2469 0.5919 0.069 Uiso 1 1 calc R . .
H29C H 0.4617 0.3171 0.5268 0.069 Uiso 1 1 calc R . .
N1 N 0.1649(4) 0.1927(10) 0.6357(11) 0.018(2) Uani 1 1 d . . .
N2 N 0.2317(4) 0.2792(10) 0.7203(11) 0.015(2) Uani 1 1 d . . .
N3 N 0.3848(4) 0.2298(10) 0.8153(10) 0.020(2) Uani 1 1 d . . .
Cl2 Cl 0.45805(11) 0.3389(3) 0.9975(7) 0.0238(6) Uani 1 1 d . . .
Cl1 Cl 0.29713(13) 0.0536(3) 0.5013(7) 0.0279(7) Uani 1 1 d . . .
Cl3 Cl 0.43437(14) -0.0260(3) 0.9379(7) 0.0251(7) Uani 1 1 d . . .
Ir1 Ir 0.259635(16) -0.02468(4) 0.6675(7) 0.01395(12) Uani 1 1 d . . .
Ir2 Ir 0.462586(16) 0.19035(4) 0.8390(7) 0.01598(13) 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
C1 N1 1.435(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.315(11) . ?
C2 N2 1.417(10) . ?
C2 Ir1 2.0463(4) . ?
C3 C4 1.336(17) . ?
C3 N1 1.396(13) . ?
C3 H3 0.9944 . ?
C4 N2 1.382(14) . ?
C4 H4 0.8823 . ?
C5 C9 1.374(16) . ?
C5 N2 1.406(16) . ?
C5 C6 1.427(12) . ?
C6 C7 1.334(12) . ?
C6 Ir1 2.064(4) . ?
C7 N3 1.404(14) . ?
C7 H7 0.8490 . ?
C8 N3 1.335(15) . ?
C8 C9 1.410(17) . ?
C8 H8 1.1616 . ?
C9 H9 0.7849 . ?
C10 C14 1.436(19) . ?
C10 C11 1.452(19) . ?
C10 C15 1.492(19) . ?
C10 Ir1 2.276(12) . ?
C11 C12 1.477(18) . ?
C11 C16 1.537(19) . ?
C11 Ir1 2.227(11) . ?
C12 C13 1.469(18) . ?
C12 C17 1.491(18) . ?
C12 Ir1 2.174(12) . ?
C13 C14 1.451(19) . ?
C13 C18 1.457(18) . ?
C13 Ir1 2.185(11) . ?
C14 C19 1.519(18) . ?
C14 Ir1 2.258(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.438(17) . ?
C20 C24 1.452(19) . ?
C20 C25 1.479(17) . ?
C20 Ir2 2.133(13) . ?
C21 C22 1.453(17) . ?
C21 C26 1.49(2) . ?
C21 Ir2 2.118(12) . ?
C22 C23 1.440(19) . ?
C22 C27 1.511(19) . ?
C22 Ir2 2.163(14) . ?
C23 C24 1.449(17) . ?
C23 C28 1.484(19) . ?
C23 Ir2 2.137(13) . ?
C24 C29 1.48(2) . ?
C24 Ir2 2.165(17) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
N3 Ir2 2.069(11) . ?
Cl2 Ir2 2.400(3) . ?
Cl1 Ir1 2.403(3) . ?
Cl3 Ir2 2.431(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 N2 105.5(6) . . ?
N1 C2 Ir1 140.5(5) . . ?
N2 C2 Ir1 113.9(4) . . ?
C4 C3 N1 109.2(10) . . ?
C4 C3 H3 125.4 . . ?
N1 C3 H3 125.4 . . ?
C3 C4 N2 106.0(10) . . ?
C3 C4 H4 127.0 . . ?
N2 C4 H4 127.0 . . ?
C9 C5 N2 125.7(11) . . ?
C9 C5 C6 121.3(11) . . ?
N2 C5 C6 113.0(8) . . ?
C7 C6 C5 116.7(7) . . ?
C7 C6 Ir1 127.8(5) . . ?
C5 C6 Ir1 115.6(5) . . ?
C6 C7 N3 124.3(9) . . ?
C6 C7 H7 117.8 . . ?
N3 C7 H7 117.8 . . ?
N3 C8 C9 122.4(10) . . ?
N3 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C5 C9 C8 117.8(11) . . ?
C5 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
C14 C10 C11 109.8(12) . . ?
C14 C10 C15 125.8(13) . . ?
C11 C10 C15 124.3(13) . . ?
C14 C10 Ir1 70.8(7) . . ?
C11 C10 Ir1 69.4(7) . . ?
C15 C10 Ir1 125.6(9) . . ?
C10 C11 C12 106.0(11) . . ?
C10 C11 C16 125.3(12) . . ?
C12 C11 C16 128.4(12) . . ?
C10 C11 Ir1 73.0(7) . . ?
C12 C11 Ir1 68.4(6) . . ?
C16 C11 Ir1 128.0(8) . . ?
C13 C12 C11 108.5(11) . . ?
C13 C12 C17 126.6(11) . . ?
C11 C12 C17 124.7(11) . . ?
C13 C12 Ir1 70.7(7) . . ?
C11 C12 Ir1 72.4(7) . . ?
C17 C12 Ir1 126.9(8) . . ?
C14 C13 C18 126.6(12) . . ?
C14 C13 C12 107.1(11) . . ?
C18 C13 C12 125.9(13) . . ?
C14 C13 Ir1 73.7(7) . . ?
C18 C13 Ir1 127.0(8) . . ?
C12 C13 Ir1 69.9(6) . . ?
C10 C14 C13 108.5(11) . . ?
C10 C14 C19 125.0(13) . . ?
C13 C14 C19 125.6(13) . . ?
C10 C14 Ir1 72.2(7) . . ?
C13 C14 Ir1 68.3(6) . . ?
C19 C14 Ir1 133.8(9) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C24 107.8(10) . . ?
C21 C20 C25 124.9(13) . . ?
C24 C20 C25 127.3(13) . . ?
C21 C20 Ir2 69.7(7) . . ?
C24 C20 Ir2 71.4(8) . . ?
C25 C20 Ir2 126.5(10) . . ?
C20 C21 C22 108.4(11) . . ?
C20 C21 C26 126.5(11) . . ?
C22 C21 C26 124.7(12) . . ?
C20 C21 Ir2 70.8(7) . . ?
C22 C21 Ir2 71.8(7) . . ?
C26 C21 Ir2 129.3(10) . . ?
C23 C22 C21 107.7(11) . . ?
C23 C22 C27 126.1(14) . . ?
C21 C22 C27 126.2(14) . . ?
C23 C22 Ir2 69.5(7) . . ?
C21 C22 Ir2 68.5(7) . . ?
C27 C22 Ir2 127.2(10) . . ?
C22 C23 C24 108.2(11) . . ?
C22 C23 C28 124.8(13) . . ?
C24 C23 C28 126.8(14) . . ?
C22 C23 Ir2 71.4(8) . . ?
C24 C23 Ir2 71.4(9) . . ?
C28 C23 Ir2 127.2(10) . . ?
C23 C24 C20 107.8(12) . . ?
C23 C24 C29 125.9(13) . . ?
C20 C24 C29 126.3(12) . . ?
C23 C24 Ir2 69.3(8) . . ?
C20 C24 Ir2 69.1(9) . . ?
C29 C24 Ir2 125.6(12) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 N1 C3 109.9(9) . . ?
C2 N1 C1 125.1(9) . . ?
C3 N1 C1 124.8(11) . . ?
C4 N2 C5 132.6(10) . . ?
C4 N2 C2 109.4(8) . . ?
C5 N2 C2 117.8(8) . . ?
C8 N3 C7 117.5(11) . . ?
C8 N3 Ir2 124.3(8) . . ?
C7 N3 Ir2 117.7(8) . . ?
C2 Ir1 C6 79.47(9) . . ?
C2 Ir1 C12 125.3(4) . . ?
C6 Ir1 C12 95.8(4) . . ?
C2 Ir1 C13 99.6(3) . . ?
C6 Ir1 C13 123.5(4) . . ?
C12 Ir1 C13 39.4(5) . . ?
C2 Ir1 C11 164.0(4) . . ?
C6 Ir1 C11 103.2(3) . . ?
C12 Ir1 C11 39.2(5) . . ?
C13 Ir1 C11 65.6(5) . . ?
C2 Ir1 C14 109.0(3) . . ?
C6 Ir1 C14 159.5(4) . . ?
C12 Ir1 C14 64.0(5) . . ?
C13 Ir1 C14 38.1(5) . . ?
C11 Ir1 C14 63.6(5) . . ?
C2 Ir1 C10 142.4(4) . . ?
C6 Ir1 C10 138.1(4) . . ?
C12 Ir1 C10 63.4(5) . . ?
C13 Ir1 C10 63.3(5) . . ?
C11 Ir1 C10 37.6(5) . . ?
C14 Ir1 C10 36.9(5) . . ?
C2 Ir1 Cl1 91.6(2) . . ?
C6 Ir1 Cl1 85.9(2) . . ?
C12 Ir1 Cl1 142.9(3) . . ?
C13 Ir1 Cl1 149.9(4) . . ?
C11 Ir1 Cl1 104.2(3) . . ?
C14 Ir1 Cl1 111.8(4) . . ?
C10 Ir1 Cl1 91.0(3) . . ?
N3 Ir2 C21 153.3(4) . . ?
N3 Ir2 C20 113.7(4) . . ?
C21 Ir2 C20 39.5(5) . . ?
N3 Ir2 C23 107.1(5) . . ?
C21 Ir2 C23 66.6(5) . . ?
C20 Ir2 C23 66.6(5) . . ?
N3 Ir2 C22 145.4(5) . . ?
C21 Ir2 C22 39.7(5) . . ?
C20 Ir2 C22 66.1(5) . . ?
C23 Ir2 C22 39.1(5) . . ?
N3 Ir2 C24 92.3(5) . . ?
C21 Ir2 C24 66.1(5) . . ?
C20 Ir2 C24 39.5(5) . . ?
C23 Ir2 C24 39.4(5) . . ?
C22 Ir2 C24 65.4(5) . . ?
N3 Ir2 Cl2 88.5(3) . . ?
C21 Ir2 Cl2 93.8(3) . . ?
C20 Ir2 Cl2 96.0(4) . . ?
C23 Ir2 Cl2 160.0(4) . . ?
C22 Ir2 Cl2 126.1(4) . . ?
C24 Ir2 Cl2 130.2(3) . . ?
N3 Ir2 Cl3 85.4(3) . . ?
C21 Ir2 Cl3 121.2(3) . . ?
C20 Ir2 Cl3 159.7(4) . . ?
C23 Ir2 Cl3 102.4(3) . . ?
C22 Ir2 Cl3 94.4(4) . . ?
C24 Ir2 Cl3 138.7(3) . . ?
Cl2 Ir2 Cl3 90.98(11) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         3.728
_refine_diff_density_min         -3.473
_refine_diff_density_rms         0.422
_database_code_depnum_ccdc_archive 'CCDC 945722'
#######################################################################
#
#                 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_JC_MM_58_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H36 Cl3 N3 Ru2, 2(O)'
_chemical_formula_sum            'C29 H36 Cl3 N3 O2 Ru2'
_chemical_formula_weight         767.10

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'
O O 0.0106 0.0060 '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                   11.7528(4)
_cell_length_b                   18.8583(7)
_cell_length_c                   13.8022(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.097(2)
_cell_angle_gamma                90.00
_cell_volume                     3054.62(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_theta_min      1.83
_cell_measurement_theta_max      27.57

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      140(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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48958
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         27.57
_reflns_number_total             7049
_reflns_number_gt                5720
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Hydrogen atoms associated with the two water molecules
of crystallisation (O1W and O2W) could not be directly
located from difference Fourier maps. Attempts to include
these atoms in calculated positions did not improve 
structural refinements. 
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)+(0.0370P)²+7.6027P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7049
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
O1W O 0.8911(4) 0.0018(3) 0.3857(4) 0.0956(17) Uani 1 1 d . . .
O2W O 1.0589(5) 0.1311(5) 0.4866(5) 0.160(3) Uani 1 1 d . . .
Ru1 Ru 0.82984(3) 0.056409(18) 0.76021(2) 0.02317(9) Uani 1 1 d . . .
Ru2 Ru 1.30347(3) 0.189708(19) 0.76242(2) 0.02692(10) Uani 1 1 d . . .
Cl1 Cl 0.91557(10) -0.06088(6) 0.75193(8) 0.0385(3) Uani 1 1 d . . .
Cl2 Cl 1.33494(11) 0.06844(6) 0.71562(10) 0.0475(3) Uani 1 1 d . . .
Cl3 Cl 1.43227(11) 0.16711(9) 0.90184(10) 0.0598(4) Uani 1 1 d . . .
N2 N 0.8837(3) 0.06570(18) 0.9695(2) 0.0264(7) Uani 1 1 d . . .
N1 N 0.7216(3) 0.01313(19) 0.9553(3) 0.0292(8) Uani 1 1 d . . .
C8 C 1.1645(4) 0.1483(2) 0.9376(3) 0.0284(9) Uani 1 1 d . . .
H8 H 1.2263 0.1675 0.9735 0.034 Uiso 1 1 calc R . .
C6 C 0.9784(3) 0.0934(2) 0.8297(3) 0.0226(8) Uani 1 1 d . . .
N3 N 1.1669(3) 0.14672(18) 0.8409(2) 0.0236(7) Uani 1 1 d . . .
C5 C 0.9823(3) 0.0952(2) 0.9314(3) 0.0228(8) Uani 1 1 d . . .
C9 C 1.0730(3) 0.1224(2) 0.9862(3) 0.0282(9) Uani 1 1 d . . .
H9 H 1.0730 0.1234 1.0536 0.034 Uiso 1 1 calc R . .
C12 C 0.7118(4) 0.0318(2) 0.6229(3) 0.0344(10) Uani 1 1 d . . .
C10 C 0.6829(4) 0.1239(3) 0.7414(3) 0.0337(10) Uani 1 1 d . . .
H10 H 0.6414 0.1406 0.7922 0.040 Uiso 1 1 calc R . .
C29 C 1.0657(5) 0.3819(3) 0.7495(4) 0.0612(16) Uani 1 1 d . . .
H29A H 1.0069 0.4028 0.7859 0.092 Uiso 1 1 calc R . .
H29B H 1.0323 0.3605 0.6917 0.092 Uiso 1 1 calc R . .
H29C H 1.1185 0.4180 0.7322 0.092 Uiso 1 1 calc R . .
C4 C 0.8522(4) 0.0530(2) 1.0635(3) 0.0313(10) Uani 1 1 d . . .
H4 H 0.8930 0.0646 1.1210 0.038 Uiso 1 1 calc R . .
C23 C 1.2650(4) 0.2187(2) 0.6122(3) 0.0322(10) Uani 1 1 d . . .
H23 H 1.2403 0.1897 0.5607 0.039 Uiso 1 1 calc R . .
C2 C 0.8032(3) 0.0409(2) 0.9017(3) 0.0243(8) Uani 1 1 d . . .
C11 C 0.6474(4) 0.0611(3) 0.6935(3) 0.0356(11) Uani 1 1 d . . .
H11 H 0.5801 0.0391 0.7095 0.043 Uiso 1 1 calc R . .
C20 C 1.3372(4) 0.3027(2) 0.7718(3) 0.0377(11) Uani 1 1 d . . .
H20 H 1.3622 0.3295 0.8254 0.045 Uiso 1 1 calc R . .
C24 C 1.1854(4) 0.2507(2) 0.6697(3) 0.0303(10) Uani 1 1 d . . .
H24 H 1.1081 0.2437 0.6546 0.036 Uiso 1 1 calc R . .
C15 C 0.7800(4) 0.1628(2) 0.7147(3) 0.0292(9) Uani 1 1 d . . .
C3 C 0.7513(4) 0.0207(2) 1.0542(3) 0.0320(10) Uani 1 1 d . . .
H3 H 0.7081 0.0058 1.1049 0.038 Uiso 1 1 calc R . .
C17 C 0.8163(4) 0.2332(3) 0.7573(4) 0.0409(12) Uani 1 1 d . . .
H17 H 0.8996 0.2332 0.7659 0.049 Uiso 1 1 calc R . .
C7 C 1.0754(3) 0.1191(2) 0.7894(3) 0.0249(9) Uani 1 1 d . . .
H7 H 1.0782 0.1173 0.7222 0.030 Uiso 1 1 calc R . .
C14 C 0.8434(4) 0.1326(2) 0.6391(3) 0.0308(10) Uani 1 1 d . . .
H14 H 0.9063 0.1568 0.6176 0.037 Uiso 1 1 calc R . .
C21 C 1.4184(4) 0.2714(2) 0.7120(3) 0.0362(11) Uani 1 1 d . . .
H21 H 1.4957 0.2787 0.7266 0.043 Uiso 1 1 calc R . .
C27 C 1.1285(4) 0.3254(3) 0.8113(4) 0.0392(11) Uani 1 1 d . . .
H27 H 1.0741 0.2879 0.8251 0.047 Uiso 1 1 calc R . .
C26 C 1.4690(4) 0.1949(3) 0.5713(4) 0.0431(12) Uani 1 1 d . . .
H26A H 1.4298 0.1692 0.5196 0.065 Uiso 1 1 calc R . .
H26B H 1.5147 0.1627 0.6107 0.065 Uiso 1 1 calc R . .
H26C H 1.5172 0.2302 0.5446 0.065 Uiso 1 1 calc R . .
C13 C 0.8127(4) 0.0684(2) 0.5976(3) 0.0328(10) Uani 1 1 d . . .
H13 H 0.8587 0.0484 0.5521 0.039 Uiso 1 1 calc R . .
C22 C 1.3843(4) 0.2300(2) 0.6319(3) 0.0333(10) Uani 1 1 d . . .
C25 C 1.2201(4) 0.2938(2) 0.7509(3) 0.0305(10) Uani 1 1 d . . .
C1 C 0.6176(4) -0.0202(3) 0.9156(3) 0.0383(11) Uani 1 1 d . . .
H1A H 0.5729 -0.0359 0.9677 0.058 Uiso 1 1 calc R . .
H1B H 0.6367 -0.0602 0.8765 0.058 Uiso 1 1 calc R . .
H1C H 0.5745 0.0134 0.8764 0.058 Uiso 1 1 calc R . .
C18 C 0.7819(5) 0.2915(3) 0.6836(4) 0.0531(14) Uani 1 1 d . . .
H18A H 0.8055 0.3369 0.7092 0.080 Uiso 1 1 calc R . .
H18B H 0.7006 0.2913 0.6716 0.080 Uiso 1 1 calc R . .
H18C H 0.8180 0.2829 0.6240 0.080 Uiso 1 1 calc R . .
C28 C 1.1740(5) 0.3559(3) 0.9064(4) 0.0581(16) Uani 1 1 d . . .
H28A H 1.1122 0.3749 0.9409 0.087 Uiso 1 1 calc R . .
H28B H 1.2276 0.3929 0.8944 0.087 Uiso 1 1 calc R . .
H28C H 1.2114 0.3192 0.9444 0.087 Uiso 1 1 calc R . .
C19 C 0.7685(6) 0.2481(3) 0.8562(4) 0.0595(16) Uani 1 1 d . . .
H19A H 0.7953 0.2933 0.8797 0.089 Uiso 1 1 calc R . .
H19B H 0.7934 0.2117 0.9013 0.089 Uiso 1 1 calc R . .
H19C H 0.6867 0.2484 0.8498 0.089 Uiso 1 1 calc R . .
C16 C 0.6804(5) -0.0372(3) 0.5742(4) 0.0538(15) Uani 1 1 d . . .
H16A H 0.7357 -0.0486 0.5279 0.081 Uiso 1 1 calc R . .
H16B H 0.6066 -0.0330 0.5415 0.081 Uiso 1 1 calc R . .
H16C H 0.6789 -0.0741 0.6220 0.081 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 C2 2.016(4) . ?
Ru1 C6 2.067(4) . ?
Ru1 C10 2.150(4) . ?
Ru1 C15 2.172(4) . ?
Ru1 C14 2.217(4) . ?
Ru1 C13 2.254(4) . ?
Ru1 C11 2.289(4) . ?
Ru1 C12 2.333(4) . ?
Ru1 Cl1 2.4357(12) . ?
Ru2 N3 2.143(3) . ?
Ru2 C24 2.167(4) . ?
Ru2 C23 2.168(4) . ?
Ru2 C20 2.171(5) . ?
Ru2 C21 2.187(4) . ?
Ru2 C25 2.196(4) . ?
Ru2 C22 2.216(4) . ?
Ru2 Cl2 2.4104(13) . ?
Ru2 Cl3 2.4210(13) . ?
N2 C2 1.376(5) . ?
N2 C4 1.390(5) . ?
N2 C5 1.412(5) . ?
N1 C2 1.348(5) . ?
N1 C3 1.398(5) . ?
N1 C1 1.455(5) . ?
C8 N3 1.337(5) . ?
C8 C9 1.387(6) . ?
C6 C7 1.383(5) . ?
C6 C5 1.402(5) . ?
N3 C7 1.361(5) . ?
C5 C9 1.372(6) . ?
C12 C11 1.380(7) . ?
C12 C13 1.432(6) . ?
C12 C16 1.501(7) . ?
C10 C11 1.410(6) . ?
C10 C15 1.421(6) . ?
C29 C27 1.529(7) . ?
C4 C3 1.333(6) . ?
C23 C24 1.396(6) . ?
C23 C22 1.430(6) . ?
C20 C25 1.401(6) . ?
C20 C21 1.424(7) . ?
C24 C25 1.427(6) . ?
C15 C14 1.432(6) . ?
C15 C17 1.505(6) . ?
C17 C19 1.530(7) . ?
C17 C18 1.537(7) . ?
C14 C13 1.380(6) . ?
C21 C22 1.394(7) . ?
C27 C28 1.504(7) . ?
C27 C25 1.518(6) . ?
C26 C22 1.490(6) . ?

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
C2 Ru1 C6 76.76(16) . . ?
C2 Ru1 C10 92.12(16) . . ?
C6 Ru1 C10 120.57(16) . . ?
C2 Ru1 C15 111.12(16) . . ?
C6 Ru1 C15 91.72(16) . . ?
C10 Ru1 C15 38.39(16) . . ?
C2 Ru1 C14 147.77(16) . . ?
C6 Ru1 C14 92.15(15) . . ?
C10 Ru1 C14 67.36(16) . . ?
C15 Ru1 C14 38.08(16) . . ?
C2 Ru1 C13 165.71(16) . . ?
C6 Ru1 C13 117.12(16) . . ?
C10 Ru1 C13 78.03(17) . . ?
C15 Ru1 C13 67.14(16) . . ?
C14 Ru1 C13 35.93(15) . . ?
C2 Ru1 C11 101.79(16) . . ?
C6 Ru1 C11 157.35(16) . . ?
C10 Ru1 C11 36.87(17) . . ?
C15 Ru1 C11 67.44(16) . . ?
C14 Ru1 C11 77.04(16) . . ?
C13 Ru1 C11 64.16(16) . . ?
C2 Ru1 C12 129.88(16) . . ?
C6 Ru1 C12 153.36(16) . . ?
C10 Ru1 C12 65.26(17) . . ?
C15 Ru1 C12 79.04(16) . . ?
C14 Ru1 C12 65.20(16) . . ?
C13 Ru1 C12 36.32(16) . . ?
C11 Ru1 C12 34.73(16) . . ?
C2 Ru1 Cl1 90.00(12) . . ?
C6 Ru1 Cl1 89.27(11) . . ?
C10 Ru1 Cl1 149.74(13) . . ?
C15 Ru1 Cl1 158.51(12) . . ?
C14 Ru1 Cl1 120.44(12) . . ?
C13 Ru1 Cl1 93.40(12) . . ?
C11 Ru1 Cl1 113.38(13) . . ?
C12 Ru1 Cl1 90.60(12) . . ?
N3 Ru2 C24 91.49(14) . . ?
N3 Ru2 C23 117.09(15) . . ?
C24 Ru2 C23 37.58(16) . . ?
N3 Ru2 C20 118.72(15) . . ?
C24 Ru2 C20 67.87(17) . . ?
C23 Ru2 C20 80.66(18) . . ?
N3 Ru2 C21 156.83(16) . . ?
C24 Ru2 C21 79.93(17) . . ?
C23 Ru2 C21 67.58(17) . . ?
C20 Ru2 C21 38.13(17) . . ?
N3 Ru2 C25 91.78(14) . . ?
C24 Ru2 C25 38.18(16) . . ?
C23 Ru2 C25 68.69(17) . . ?
C20 Ru2 C25 37.43(17) . . ?
C21 Ru2 C25 68.18(17) . . ?
N3 Ru2 C22 154.98(15) . . ?
C24 Ru2 C22 68.09(16) . . ?
C23 Ru2 C22 38.05(16) . . ?
C20 Ru2 C22 68.09(17) . . ?
C21 Ru2 C22 36.92(17) . . ?
C25 Ru2 C22 81.04(16) . . ?
N3 Ru2 Cl2 84.64(10) . . ?
C24 Ru2 Cl2 116.59(13) . . ?
C23 Ru2 Cl2 90.56(13) . . ?
C20 Ru2 Cl2 156.57(13) . . ?
C21 Ru2 Cl2 118.47(13) . . ?
C25 Ru2 Cl2 154.56(12) . . ?
C22 Ru2 Cl2 91.64(13) . . ?
N3 Ru2 Cl3 89.13(9) . . ?
C24 Ru2 Cl3 156.36(13) . . ?
C23 Ru2 Cl3 153.33(13) . . ?
C20 Ru2 Cl3 91.22(14) . . ?
C21 Ru2 Cl3 90.38(13) . . ?
C25 Ru2 Cl3 118.19(12) . . ?
C22 Ru2 Cl3 115.43(12) . . ?
Cl2 Ru2 Cl3 87.00(6) . . ?
C2 N2 C4 111.6(3) . . ?
C2 N2 C5 115.4(3) . . ?
C4 N2 C5 132.9(4) . . ?
C2 N1 C3 110.4(3) . . ?
C2 N1 C1 124.7(4) . . ?
C3 N1 C1 124.9(4) . . ?
N3 C8 C9 122.2(4) . . ?
C7 C6 C5 114.3(3) . . ?
C7 C6 Ru1 128.7(3) . . ?
C5 C6 Ru1 117.0(3) . . ?
C8 N3 C7 118.1(3) . . ?
C8 N3 Ru2 123.6(3) . . ?
C7 N3 Ru2 118.2(3) . . ?
C9 C5 C6 122.9(4) . . ?
C9 C5 N2 124.8(4) . . ?
C6 C5 N2 112.3(3) . . ?
C5 C9 C8 117.7(4) . . ?
C11 C12 C13 118.2(4) . . ?
C11 C12 C16 122.1(4) . . ?
C13 C12 C16 119.7(4) . . ?
C11 C12 Ru1 70.9(2) . . ?
C13 C12 Ru1 68.8(2) . . ?
C16 C12 Ru1 131.1(3) . . ?
C11 C10 C15 122.2(4) . . ?
C11 C10 Ru1 76.9(3) . . ?
C15 C10 Ru1 71.7(2) . . ?
C3 C4 N2 105.6(4) . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 Ru2 71.2(2) . . ?
C22 C23 Ru2 72.8(2) . . ?
N1 C2 N2 104.1(3) . . ?
N1 C2 Ru1 137.7(3) . . ?
N2 C2 Ru1 118.1(3) . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 Ru1 74.4(3) . . ?
C10 C11 Ru1 66.2(2) . . ?
C25 C20 C21 120.8(4) . . ?
C25 C20 Ru2 72.3(3) . . ?
C21 C20 Ru2 71.5(3) . . ?
C23 C24 C25 121.4(4) . . ?
C23 C24 Ru2 71.2(2) . . ?
C25 C24 Ru2 72.0(2) . . ?
C10 C15 C14 116.2(4) . . ?
C10 C15 C17 124.6(4) . . ?
C14 C15 C17 119.2(4) . . ?
C10 C15 Ru1 69.9(2) . . ?
C14 C15 Ru1 72.6(2) . . ?
C17 C15 Ru1 129.5(3) . . ?
C4 C3 N1 108.4(4) . . ?
C15 C17 C19 113.6(4) . . ?
C15 C17 C18 108.3(4) . . ?
C19 C17 C18 111.3(4) . . ?
N3 C7 C6 124.7(4) . . ?
C13 C14 C15 121.1(4) . . ?
C13 C14 Ru1 73.5(2) . . ?
C15 C14 Ru1 69.3(2) . . ?
C22 C21 C20 121.3(4) . . ?
C22 C21 Ru2 72.7(3) . . ?
C20 C21 Ru2 70.3(2) . . ?
C28 C27 C25 113.6(4) . . ?
C28 C27 C29 111.0(5) . . ?
C25 C27 C29 107.6(4) . . ?
C14 C13 C12 121.5(4) . . ?
C14 C13 Ru1 70.6(2) . . ?
C12 C13 Ru1 74.9(2) . . ?
C21 C22 C23 118.1(4) . . ?
C21 C22 C26 121.5(4) . . ?
C23 C22 C26 120.3(4) . . ?
C21 C22 Ru2 70.4(2) . . ?
C23 C22 Ru2 69.2(2) . . ?
C26 C22 Ru2 129.3(3) . . ?
C20 C25 C24 117.8(4) . . ?
C20 C25 C27 123.9(4) . . ?
C24 C25 C27 118.3(4) . . ?
C20 C25 Ru2 70.3(3) . . ?
C24 C25 Ru2 69.8(2) . . ?
C27 C25 Ru2 129.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.105
_database_code_depnum_ccdc_archive 'CCDC 945723'
