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

#######################################################################
#
#                 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
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#  data retrieval see:
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data_ad218_0ma

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H39 N2 O6 Rh1 Ru1, H2 O'
_chemical_formula_sum            'C42 H41 N2 O7 Rh Ru'
_chemical_formula_weight         889.75

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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'
_symmetry_Int_Tables_number      2


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

_cell_length_a                   10.8039(4)
_cell_length_b                   13.3968(5)
_cell_length_c                   15.0329(2)
_cell_angle_alpha                100.649(2)
_cell_angle_beta                 107.248(2)
_cell_angle_gamma                111.4840(10)
_cell_volume                     1825.19(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      29.9

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;

_diffrn_ambient_temperature      200(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         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45404
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         30.09
_reflns_number_total             10617
_reflns_number_gt                8558
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND. Crystal Impact GbR, Bonn, Germany'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
We were not able to locate confidently the H atoms of disordered water 
molecule O2w. 

 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 > 2σ(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)+(0.0391P)²+2.6815P] 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         10617
_refine_ls_number_parameters     494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 1.13723(2) 0.193786(18) 0.406193(15) 0.03501(6) Uani 1 1 d . . .
Rh1 Rh 0.88503(2) 0.208242(16) 0.089852(14) 0.02858(6) Uani 1 1 d . . .
N1 N 0.7726(2) 0.04163(18) 0.00405(16) 0.0322(4) Uani 1 1 d . . .
N2 N 0.9865(2) 0.37756(19) 0.16093(16) 0.0324(4) Uani 1 1 d . . .
O1 O 0.8355(2) 0.17236(17) 0.21533(14) 0.0367(4) Uani 1 1 d . . .
O2 O 1.0655(2) 0.18162(16) 0.17069(13) 0.0349(4) Uani 1 1 d . . .
O3 O 0.3899(3) -0.3398(2) -0.2429(2) 0.0739(8) Uani 1 1 d . . .
O4 O 0.5714(3) -0.3697(2) -0.1565(2) 0.0650(7) Uani 1 1 d . . .
O5 O 1.1849(4) 0.7869(2) 0.3579(2) 0.0750(9) Uani 1 1 d . . .
O6 O 1.3023(3) 0.78980(18) 0.25906(17) 0.0483(5) Uani 1 1 d . . .
C1 C 0.7022(3) 0.2092(2) 0.0104(2) 0.0349(5) Uani 1 1 d . . .
C2 C 0.6663(3) 0.2997(3) 0.0163(2) 0.0431(6) Uani 1 1 d . . .
H2 H 0.7358 0.3729 0.0619 0.052 Uiso 1 1 calc R . .
C3 C 0.5306(4) 0.2842(3) -0.0437(3) 0.0515(8) Uani 1 1 d . . .
H3 H 0.5094 0.3473 -0.0393 0.062 Uiso 1 1 calc R . .
C4 C 0.4256(3) 0.1781(3) -0.1100(3) 0.0509(8) Uani 1 1 d . . .
H4 H 0.3334 0.1687 -0.1509 0.061 Uiso 1 1 calc R . .
C5 C 0.4564(3) 0.0865(3) -0.1159(2) 0.0449(7) Uani 1 1 d . . .
H5 H 0.3846 0.0131 -0.1600 0.054 Uiso 1 1 calc R . .
C6 C 0.5940(3) 0.1017(2) -0.0568(2) 0.0363(6) Uani 1 1 d . . .
C7 C 0.6351(3) 0.0091(2) -0.06004(19) 0.0347(5) Uani 1 1 d . . .
C8 C 0.5479(3) -0.1040(3) -0.1212(2) 0.0409(6) Uani 1 1 d . . .
H8 H 0.4511 -0.1270 -0.1649 0.049 Uiso 1 1 calc R . .
C9 C 0.6028(3) -0.1820(2) -0.1179(2) 0.0406(6) Uani 1 1 d . . .
C10 C 0.7456(3) -0.1465(2) -0.0539(2) 0.0393(6) Uani 1 1 d . . .
H10 H 0.7864 -0.1984 -0.0516 0.047 Uiso 1 1 calc R . .
C11 C 0.8261(3) -0.0346(2) 0.0060(2) 0.0353(5) Uani 1 1 d . . .
H11 H 0.9229 -0.0103 0.0503 0.042 Uiso 1 1 calc R . .
C12 C 0.5086(4) -0.3041(3) -0.1801(2) 0.0516(8) Uani 1 1 d . . .
C13 C 0.4888(6) -0.4897(3) -0.2093(4) 0.0862(15) Uani 1 1 d . . .
H13A H 0.4177 -0.5234 -0.1822 0.129 Uiso 1 1 calc R . .
H13B H 0.5542 -0.5253 -0.2025 0.129 Uiso 1 1 calc R . .
H13C H 0.4383 -0.5020 -0.2793 0.129 Uiso 1 1 calc R . .
C14 C 0.9740(3) 0.2566(2) -0.00164(18) 0.0302(5) Uani 1 1 d . . .
C15 C 0.9659(3) 0.1902(2) -0.08828(19) 0.0354(5) Uani 1 1 d . . .
H15 H 0.8972 0.1122 -0.1164 0.042 Uiso 1 1 calc R . .
C16 C 1.0569(3) 0.2361(3) -0.1341(2) 0.0430(6) Uani 1 1 d . . .
H16 H 1.0496 0.1892 -0.1931 0.052 Uiso 1 1 calc R . .
C17 C 1.1576(4) 0.3491(3) -0.0950(2) 0.0471(7) Uani 1 1 d . . .
H17 H 1.2207 0.3793 -0.1260 0.057 Uiso 1 1 calc R . .
C18 C 1.1661(3) 0.4179(2) -0.0107(2) 0.0416(6) Uani 1 1 d . . .
H18 H 1.2345 0.4959 0.0161 0.050 Uiso 1 1 calc R . .
C19 C 1.0743(3) 0.3729(2) 0.03515(19) 0.0316(5) Uani 1 1 d . . .
C20 C 1.0751(3) 0.4410(2) 0.12336(19) 0.0319(5) Uani 1 1 d . . .
C21 C 1.1505(3) 0.5593(2) 0.1661(2) 0.0363(5) Uani 1 1 d . . .
H21 H 1.2136 0.6029 0.1404 0.044 Uiso 1 1 calc R . .
C22 C 1.1322(3) 0.6119(2) 0.2457(2) 0.0405(6) Uani 1 1 d . . .
C23 C 1.0381(4) 0.5457(3) 0.2814(2) 0.0468(7) Uani 1 1 d . . .
H23 H 1.0226 0.5807 0.3353 0.056 Uiso 1 1 calc R . .
C24 C 0.9681(3) 0.4298(3) 0.2381(2) 0.0423(6) Uani 1 1 d . . .
H24 H 0.9049 0.3853 0.2632 0.051 Uiso 1 1 calc R . .
C25 C 1.2085(4) 0.7384(3) 0.2940(2) 0.0469(7) Uani 1 1 d . . .
C26 C 1.3789(4) 0.9122(3) 0.2996(3) 0.0600(9) Uani 1 1 d . . .
H26A H 1.3159 0.9445 0.2697 0.090 Uiso 1 1 calc R . .
H26B H 1.4661 0.9391 0.2855 0.090 Uiso 1 1 calc R . .
H26C H 1.4068 0.9361 0.3712 0.090 Uiso 1 1 calc R . .
C27 C 0.9156(3) 0.1292(2) 0.25837(19) 0.0354(5) Uani 1 1 d . . .
C28 C 1.0356(3) 0.1308(2) 0.23187(18) 0.0340(5) Uani 1 1 d . . .
C29 C 1.1148(4) 0.0743(3) 0.2743(2) 0.0456(7) Uani 1 1 d . . .
H29 H 1.1939 0.0758 0.2581 0.055 Uiso 1 1 calc R . .
C30 C 1.0796(5) 0.0164(3) 0.3395(2) 0.0583(10) Uani 1 1 d . . .
H30 H 1.1283 -0.0262 0.3619 0.070 Uiso 1 1 calc R . .
C31 C 0.9715(4) 0.0226(3) 0.3707(2) 0.0588(10) Uani 1 1 d . . .
H31 H 0.9489 -0.0139 0.4163 0.071 Uiso 1 1 calc R . .
C32 C 0.8960(3) 0.0833(3) 0.3342(2) 0.0461(7) Uani 1 1 d . . .
H32 H 0.8306 0.0937 0.3611 0.055 Uiso 1 1 calc R . .
C33 C 1.2022(3) 0.3667(2) 0.4963(2) 0.0420(6) Uani 1 1 d . . .
C34 C 1.2942(3) 0.3689(3) 0.4440(2) 0.0467(7) Uani 1 1 d . . .
C35 C 1.3674(3) 0.3036(3) 0.4751(2) 0.0514(8) Uani 1 1 d . . .
C36 C 1.3220(3) 0.2620(3) 0.5469(2) 0.0483(7) Uani 1 1 d . . .
C37 C 1.2183(3) 0.2999(3) 0.5591(2) 0.0422(6) Uani 1 1 d . . .
C38 C 1.1131(4) 0.4293(3) 0.4938(3) 0.0557(8) Uani 1 1 d . . .
H38A H 1.1626 0.4963 0.5534 0.084 Uiso 1 1 calc R . .
H38B H 1.0183 0.3795 0.4910 0.084 Uiso 1 1 calc R . .
H38C H 1.0998 0.4534 0.4354 0.084 Uiso 1 1 calc R . .
C39 C 1.3114(4) 0.4277(3) 0.3695(3) 0.0623(10) Uani 1 1 d . . .
H39A H 1.2549 0.4709 0.3648 0.093 Uiso 1 1 calc R . .
H39B H 1.2766 0.3710 0.3051 0.093 Uiso 1 1 calc R . .
H39C H 1.4140 0.4796 0.3901 0.093 Uiso 1 1 calc R . .
C40 C 1.4784(4) 0.2867(4) 0.4413(4) 0.0854(16) Uani 1 1 d . . .
H40A H 1.5744 0.3500 0.4825 0.128 Uiso 1 1 calc R . .
H40B H 1.4537 0.2837 0.3723 0.128 Uiso 1 1 calc R . .
H40C H 1.4793 0.2152 0.4470 0.128 Uiso 1 1 calc R . .
C41 C 1.3787(5) 0.1968(4) 0.6032(3) 0.0721(12) Uani 1 1 d . . .
H41A H 1.4015 0.1469 0.5614 0.108 Uiso 1 1 calc R . .
H41B H 1.3053 0.1508 0.6237 0.108 Uiso 1 1 calc R . .
H41C H 1.4667 0.2497 0.6617 0.108 Uiso 1 1 calc R . .
C42 C 1.1457(4) 0.2809(3) 0.6292(3) 0.0580(9) Uani 1 1 d . . .
H42A H 1.1828 0.3530 0.6814 0.087 Uiso 1 1 calc R . .
H42B H 1.1658 0.2261 0.6586 0.087 Uiso 1 1 calc R . .
H42C H 1.0408 0.2511 0.5935 0.087 Uiso 1 1 calc R . .
O1W O 0.2530(9) -0.2491(8) -0.3589(6) 0.111(3) Uani 0.50 1 d P . .
H1WA H 0.2129 -0.2281 -0.3233 0.167 Uiso 0.50 1 d PR . .
H1WB H 0.2611 -0.3067 -0.3475 0.167 Uiso 0.50 1 d PR . .
O2W O 1.3294(16) 0.8934(11) 0.5496(12) 0.197(6) Uani 0.50 1 d P . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C35 2.156(3) . ?
Ru1 C30 2.169(3) . ?
Ru1 C31 2.174(3) . ?
Ru1 C34 2.174(3) . ?
Ru1 C36 2.177(3) . ?
Ru1 C37 2.182(3) . ?
Ru1 C33 2.186(3) . ?
Ru1 C29 2.193(3) . ?
Ru1 C32 2.250(3) . ?
Ru1 C28 2.363(3) . ?
Ru1 C27 2.457(3) . ?
Rh1 C14 1.973(2) . ?
Rh1 C1 1.988(3) . ?
Rh1 N2 2.019(2) . ?
Rh1 N1 2.035(2) . ?
Rh1 O2 2.1613(19) . ?
Rh1 O1 2.1956(18) . ?
N1 C11 1.345(4) . ?
N1 C7 1.359(3) . ?
N2 C24 1.347(4) . ?
N2 C20 1.363(3) . ?
O1 C27 1.294(3) . ?
O2 C28 1.289(3) . ?
O3 C12 1.197(4) . ?
O4 C12 1.329(5) . ?
O4 C13 1.437(4) . ?
O5 C25 1.202(4) . ?
O6 C25 1.310(4) . ?
O6 C26 1.443(4) . ?
C1 C2 1.398(4) . ?
C1 C6 1.410(4) . ?
C2 C3 1.389(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.460(4) . ?
C7 C8 1.398(4) . ?
C8 C9 1.379(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(4) . ?
C9 C12 1.496(4) . ?
C10 C11 1.377(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.394(4) . ?
C14 C19 1.413(3) . ?
C15 C16 1.391(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.460(4) . ?
C20 C21 1.398(4) . ?
C21 C22 1.379(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(4) . ?
C22 C25 1.499(4) . ?
C23 C24 1.371(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.425(4) . ?
C27 C28 1.460(4) . ?
C28 C29 1.428(4) . ?
C29 C30 1.412(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.405(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.419(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C37 1.433(4) . ?
C33 C34 1.434(4) . ?
C33 C38 1.487(5) . ?
C34 C35 1.431(5) . ?
C34 C39 1.500(5) . ?
C35 C36 1.434(5) . ?
C35 C40 1.506(5) . ?
C36 C37 1.432(5) . ?
C36 C41 1.487(5) . ?
C37 C42 1.494(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O1W H1WA 0.8500 . ?
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
C35 Ru1 C30 114.33(15) . . ?
C35 Ru1 C31 144.15(15) . . ?
C30 Ru1 C31 37.74(16) . . ?
C35 Ru1 C34 38.58(14) . . ?
C30 Ru1 C34 145.75(15) . . ?
C31 Ru1 C34 176.46(15) . . ?
C35 Ru1 C36 38.63(14) . . ?
C30 Ru1 C36 108.61(13) . . ?
C31 Ru1 C36 116.28(13) . . ?
C34 Ru1 C36 64.53(13) . . ?
C35 Ru1 C37 64.53(12) . . ?
C30 Ru1 C37 132.27(12) . . ?
C31 Ru1 C37 113.78(13) . . ?
C34 Ru1 C37 64.49(12) . . ?
C36 Ru1 C37 38.34(12) . . ?
C35 Ru1 C33 64.32(12) . . ?
C30 Ru1 C33 170.57(12) . . ?
C31 Ru1 C33 138.35(15) . . ?
C34 Ru1 C33 38.40(12) . . ?
C36 Ru1 C33 64.11(12) . . ?
C37 Ru1 C33 38.31(12) . . ?
C35 Ru1 C29 102.72(13) . . ?
C30 Ru1 C29 37.76(13) . . ?
C31 Ru1 C29 67.56(15) . . ?
C34 Ru1 C29 115.15(13) . . ?
C36 Ru1 C29 123.05(12) . . ?
C37 Ru1 C29 161.04(12) . . ?
C33 Ru1 C29 150.84(12) . . ?
C35 Ru1 C32 178.45(13) . . ?
C30 Ru1 C32 67.15(15) . . ?
C31 Ru1 C32 37.37(14) . . ?
C34 Ru1 C32 139.88(13) . . ?
C36 Ru1 C32 141.84(12) . . ?
C37 Ru1 C32 114.97(12) . . ?
C33 Ru1 C32 114.32(13) . . ?
C29 Ru1 C32 78.14(13) . . ?
C35 Ru1 C28 115.36(12) . . ?
C30 Ru1 C28 66.40(11) . . ?
C31 Ru1 C28 78.04(11) . . ?
C34 Ru1 C28 102.79(11) . . ?
C36 Ru1 C28 151.26(12) . . ?
C37 Ru1 C28 160.81(11) . . ?
C33 Ru1 C28 122.92(11) . . ?
C29 Ru1 C28 36.30(10) . . ?
C32 Ru1 C28 64.58(10) . . ?
C35 Ru1 C27 144.37(12) . . ?
C30 Ru1 C27 76.61(12) . . ?
C31 Ru1 C27 64.59(11) . . ?
C34 Ru1 C27 114.13(11) . . ?
C36 Ru1 C27 172.75(11) . . ?
C37 Ru1 C27 134.41(11) . . ?
C33 Ru1 C27 110.12(11) . . ?
C29 Ru1 C27 64.17(11) . . ?
C32 Ru1 C27 34.89(9) . . ?
C28 Ru1 C27 35.19(9) . . ?
C14 Rh1 C1 91.51(10) . . ?
C14 Rh1 N2 81.53(10) . . ?
C1 Rh1 N2 93.79(10) . . ?
C14 Rh1 N1 94.38(9) . . ?
C1 Rh1 N1 81.09(10) . . ?
N2 Rh1 N1 173.40(9) . . ?
C14 Rh1 O2 92.05(9) . . ?
C1 Rh1 O2 171.88(9) . . ?
N2 Rh1 O2 93.96(8) . . ?
N1 Rh1 O2 91.36(8) . . ?
C14 Rh1 O1 167.41(9) . . ?
C1 Rh1 O1 99.78(9) . . ?
N2 Rh1 O1 92.11(8) . . ?
N1 Rh1 O1 92.86(8) . . ?
O2 Rh1 O1 77.48(7) . . ?
C11 N1 C7 119.7(2) . . ?
C11 N1 Rh1 124.70(18) . . ?
C7 N1 Rh1 115.58(19) . . ?
C24 N2 C20 119.5(2) . . ?
C24 N2 Rh1 124.89(19) . . ?
C20 N2 Rh1 115.53(18) . . ?
C27 O1 Rh1 109.58(16) . . ?
C28 O2 Rh1 110.46(16) . . ?
C12 O4 C13 117.0(3) . . ?
C25 O6 C26 117.0(3) . . ?
C2 C1 C6 117.3(3) . . ?
C2 C1 Rh1 128.7(2) . . ?
C6 C1 Rh1 114.0(2) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 C7 123.0(3) . . ?
C1 C6 C7 115.7(2) . . ?
N1 C7 C8 120.1(3) . . ?
N1 C7 C6 113.6(2) . . ?
C8 C7 C6 126.3(3) . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 C12 120.3(3) . . ?
C10 C9 C12 120.3(3) . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
N1 C11 C10 122.5(3) . . ?
N1 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
O3 C12 O4 123.5(3) . . ?
O3 C12 C9 124.5(4) . . ?
O4 C12 C9 112.0(3) . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 117.2(2) . . ?
C15 C14 Rh1 128.95(19) . . ?
C19 C14 Rh1 113.22(18) . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 121.3(2) . . ?
C18 C19 C20 123.0(2) . . ?
C14 C19 C20 115.7(2) . . ?
N2 C20 C21 120.7(2) . . ?
N2 C20 C19 112.9(2) . . ?
C21 C20 C19 126.3(2) . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 119.0(3) . . ?
C21 C22 C25 121.9(3) . . ?
C23 C22 C25 119.0(3) . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
N2 C24 C23 121.7(3) . . ?
N2 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
O5 C25 O6 124.0(3) . . ?
O5 C25 C22 123.0(3) . . ?
O6 C25 C22 113.0(3) . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 C32 123.0(3) . . ?
O1 C27 C28 119.5(2) . . ?
C32 C27 C28 117.5(3) . . ?
O1 C27 Ru1 137.61(19) . . ?
C32 C27 Ru1 64.59(16) . . ?
C28 C27 Ru1 68.88(14) . . ?
O2 C28 C29 122.4(3) . . ?
O2 C28 C27 119.2(2) . . ?
C29 C28 C27 118.3(3) . . ?
O2 C28 Ru1 130.86(18) . . ?
C29 C28 Ru1 65.36(15) . . ?
C27 C28 Ru1 75.93(15) . . ?
C30 C29 C28 122.3(3) . . ?
C30 C29 Ru1 70.21(19) . . ?
C28 C29 Ru1 78.34(16) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
Ru1 C29 H29 124.0 . . ?
C31 C30 C29 119.1(3) . . ?
C31 C30 Ru1 71.3(2) . . ?
C29 C30 Ru1 72.03(17) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
Ru1 C30 H30 128.4 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 Ru1 70.96(19) . . ?
C32 C31 Ru1 74.24(17) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
Ru1 C31 H31 126.7 . . ?
C31 C32 C27 121.9(3) . . ?
C31 C32 Ru1 68.40(18) . . ?
C27 C32 Ru1 80.53(17) . . ?
C31 C32 H32 119.1 . . ?
C27 C32 H32 119.1 . . ?
Ru1 C32 H32 123.3 . . ?
C37 C33 C34 108.3(3) . . ?
C37 C33 C38 124.4(3) . . ?
C34 C33 C38 127.2(3) . . ?
C37 C33 Ru1 70.67(16) . . ?
C34 C33 Ru1 70.33(16) . . ?
C38 C33 Ru1 128.4(2) . . ?
C35 C34 C33 107.6(3) . . ?
C35 C34 C39 125.5(3) . . ?
C33 C34 C39 126.9(3) . . ?
C35 C34 Ru1 70.05(18) . . ?
C33 C34 Ru1 71.27(16) . . ?
C39 C34 Ru1 123.7(2) . . ?
C34 C35 C36 108.4(3) . . ?
C34 C35 C40 125.5(4) . . ?
C36 C35 C40 126.1(4) . . ?
C34 C35 Ru1 71.37(17) . . ?
C36 C35 Ru1 71.48(18) . . ?
C40 C35 Ru1 125.2(2) . . ?
C37 C36 C35 107.9(3) . . ?
C37 C36 C41 125.9(3) . . ?
C35 C36 C41 126.1(3) . . ?
C37 C36 Ru1 70.99(16) . . ?
C35 C36 Ru1 69.89(18) . . ?
C41 C36 Ru1 127.3(2) . . ?
C36 C37 C33 107.9(3) . . ?
C36 C37 C42 127.0(3) . . ?
C33 C37 C42 125.0(3) . . ?
C36 C37 Ru1 70.67(16) . . ?
C33 C37 Ru1 71.02(16) . . ?
C42 C37 Ru1 126.9(2) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H1WA O1W H1WB 107.7 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        30.09
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.698
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.091
_database_code_depnum_ccdc_archive 'CCDC 974512'
#######################################################################
#
#                 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_ad207_0m

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H39 Ir N2 O6 Ru, 3(H2 O)'
_chemical_formula_sum            'C42 H45 Ir N2 O9 Ru'
_chemical_formula_weight         1015.07

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'
Ru Ru -1.2594 0.8363 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.2991(14)
_cell_length_b                   24.5147(15)
_cell_length_c                   18.4529(12)
_cell_angle_alpha                90
_cell_angle_beta                 122.944(3)
_cell_angle_gamma                90
_cell_volume                     8465.4(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      24.5

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             4032
_exptl_transmission_factor_min   0.59
_exptl_transmission_factor_max   0.745
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    3.552
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44781
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.119
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             7451
_reflns_number_gt                5257
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_special_details          
;

We failed in obtaining a reliable model of disorder for "Cp*-Ru-Quinone" moiety,
and thus decided to keep the model with large ellipsoids despite the fact it 
must hide another unidentified issue.

There is residual density in the void. However, all attempts to modelize it 
as solvent molecule lead to unreasonable occupation factors or Uiso.

Another data collection did not improve the overall quality of frames and 
crystal structure.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0856P)²+128.0674P] 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         7451
_refine_ls_number_parameters     483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1884
_refine_ls_wR_factor_gt          0.1483
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Ir1 Ir 0.19604(2) 0.18618(2) 0.64509(3) 0.05890(19) Uani 1 1 d . . . . .
Ru1 Ru 0.42746(5) 0.13080(4) 0.88324(7) 0.0864(4) Uani 1 1 d . . . . .
C28 C 0.3308(7) 0.1920(4) 0.8091(9) 0.083(4) Uani 1 1 d . . . . .
O1 O 0.2996(3) 0.1616(3) 0.6712(5) 0.065(2) Uani 1 1 d . . . . .
O2 O 0.2631(5) 0.1906(3) 0.7851(5) 0.077(2) Uani 1 1 d . . . . .
O3 O 0.2483(5) 0.4396(3) 0.5133(7) 0.088(3) Uani 1 1 d . . . . .
O4 O 0.3270(5) 0.4451(3) 0.6571(6) 0.090(3) Uani 1 1 d . . . . .
O5 O 0.0172(6) -0.0533(4) 0.6167(9) 0.121(4) Uani 1 1 d . . . . .
O6 O 0.1057(5) -0.0880(3) 0.6064(6) 0.090(3) Uani 1 1 d . . . . .
C5 C 0.1363(4) 0.2442(4) 0.3999(7) 0.053(2) Uani 1 1 d . . . . .
H5 H 0.1473 0.2765 0.3811 0.063 Uiso 1 1 calc R U . . .
N1 N 0.2190(4) 0.2645(3) 0.6322(6) 0.059(2) Uani 1 1 d . . . . .
N2 N 0.1628(4) 0.1093(4) 0.6419(6) 0.065(2) Uani 1 1 d . . . . .
C1 C 0.1469(4) 0.1890(3) 0.5165(6) 0.045(2) Uani 1 1 d . . . . .
C2 C 0.1063(5) 0.1492(4) 0.4552(7) 0.059(3) Uani 1 1 d . . . . .
H2 H 0.0962 0.1159 0.4729 0.070 Uiso 1 1 calc R U . . .
C3 C 0.0806(5) 0.1572(4) 0.3694(7) 0.063(3) Uani 1 1 d . . . . .
H3 H 0.0515 0.1300 0.3285 0.075 Uiso 1 1 calc R U . . .
C4 C 0.0962(5) 0.2036(4) 0.3415(7) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.0795 0.2079 0.2823 0.068 Uiso 1 1 calc R U . . .
C6 C 0.1604(4) 0.2374(4) 0.4860(6) 0.051(2) Uani 1 1 d . . . . .
C7 C 0.2005(4) 0.2796(3) 0.5512(6) 0.052(2) Uani 1 1 d . . . . .
C8 C 0.2176(5) 0.3316(4) 0.5367(7) 0.056(2) Uani 1 1 d . . . . .
H8 H 0.2042 0.3420 0.4802 0.067 Uiso 1 1 calc R U . . .
C9 C 0.2531(5) 0.3672(4) 0.6030(8) 0.063(3) Uani 1 1 d . . . . .
C10 C 0.2696(5) 0.3529(5) 0.6842(8) 0.071(3) Uani 1 1 d . . . . .
H10 H 0.2925 0.3783 0.7304 0.086 Uiso 1 1 calc R U . . .
C11 C 0.2525(5) 0.3015(5) 0.6979(8) 0.073(3) Uani 1 1 d . . . . .
H11 H 0.2643 0.2916 0.7539 0.087 Uiso 1 1 calc R U . . .
C12 C 0.2757(6) 0.4213(4) 0.5854(10) 0.075(4) Uani 1 1 d . . . . .
C13 C 0.3620(10) 0.4922(6) 0.6442(14) 0.127(7) Uani 1 1 d . . . . .
H13A H 0.3596 0.4876 0.5899 0.190 Uiso 1 1 calc R U . . .
H13B H 0.4121 0.4942 0.6923 0.190 Uiso 1 1 calc R U . . .
H13C H 0.3373 0.5259 0.6417 0.190 Uiso 1 1 calc R U . . .
C14 C 0.1068(6) 0.2018(5) 0.6398(8) 0.070(3) Uani 1 1 d . . . . .
C15 C 0.0780(7) 0.2525(6) 0.6422(10) 0.087(4) Uani 1 1 d . . . . .
H15 H 0.1002 0.2852 0.6409 0.105 Uiso 1 1 calc R U . . .
C16 C 0.0176(10) 0.2557(7) 0.6465(12) 0.115(6) Uani 1 1 d . . . . .
H16 H 0.0013 0.2904 0.6515 0.138 Uiso 1 1 calc R U . . .
C17 C -0.0189(10) 0.2100(7) 0.6438(14) 0.123(6) Uani 1 1 d . . . . .
H17 H -0.0614 0.2131 0.6439 0.148 Uiso 1 1 calc R U . . .
C18 C 0.0065(8) 0.1601(7) 0.6411(11) 0.099(5) Uani 1 1 d . . . . .
H18 H -0.0182 0.1282 0.6398 0.119 Uiso 1 1 calc R U . . .
C19 C 0.0697(6) 0.1551(5) 0.6402(7) 0.069(3) Uani 1 1 d . . . . .
C20 C 0.1007(6) 0.1041(5) 0.6380(7) 0.065(3) Uani 1 1 d . . . . .
C21 C 0.0724(6) 0.0518(5) 0.6300(7) 0.070(3) Uani 1 1 d . . . . .
H21 H 0.0298 0.0484 0.6297 0.084 Uiso 1 1 calc R U . . .
C22 C 0.1032(6) 0.0051(5) 0.6227(6) 0.070(3) Uani 1 1 d . . . . .
C23 C 0.1675(6) 0.0133(5) 0.6238(8) 0.075(3) Uani 1 1 d . . . . .
H23 H 0.1913 -0.0167 0.6175 0.090 Uiso 1 1 calc R U . . .
C24 C 0.1946(5) 0.0663(5) 0.6344(7) 0.066(3) Uani 1 1 d . . . . .
H24 H 0.2376 0.0715 0.6364 0.080 Uiso 1 1 calc R U . . .
C25 C 0.0704(6) -0.0475(5) 0.6164(8) 0.081(4) Uani 1 1 d . . . . .
C26 C 0.0737(9) -0.1420(5) 0.5969(9) 0.120(7) Uani 1 1 d . . . . .
H26A H 0.0829 -0.1539 0.6528 0.180 Uiso 1 1 calc R U . . .
H26B H 0.0948 -0.1682 0.5769 0.180 Uiso 1 1 calc R U . . .
H26C H 0.0220 -0.1399 0.5548 0.180 Uiso 1 1 calc R U . . .
C27 C 0.3489(6) 0.1771(5) 0.7486(9) 0.078(4) Uani 1 1 d . . . . .
C29 C 0.3851(8) 0.2100(5) 0.8934(9) 0.102(5) Uani 1 1 d . . . . .
H29 H 0.3738 0.2179 0.9351 0.122 Uiso 1 1 calc R U . . .
C30 C 0.4565(11) 0.2160(7) 0.9148(13) 0.135(9) Uani 1 1 d . . . . .
H30 H 0.4917 0.2318 0.9686 0.162 Uiso 1 1 calc R U . . .
C31 C 0.4746(7) 0.1996(7) 0.8594(14) 0.127(9) Uani 1 1 d . . . . .
H31 H 0.5228 0.2033 0.8756 0.152 Uiso 1 1 calc R U . . .
C32 C 0.4229(6) 0.1766(5) 0.7760(10) 0.096(5) Uani 1 1 d . . . . .
H32 H 0.4373 0.1615 0.7404 0.115 Uiso 1 1 calc R U . . .
C33 C 0.4221(8) 0.0448(5) 0.8590(10) 0.090(5) Uani 1 1 d . . . . .
C34 C 0.3865(7) 0.0556(5) 0.9016(10) 0.086(4) Uani 1 1 d . . . . .
C35 C 0.4365(7) 0.0779(5) 0.9827(10) 0.084(4) Uani 1 1 d . . . . .
C36 C 0.5036(7) 0.0802(5) 0.9916(10) 0.086(4) Uani 1 1 d . . . . .
C37 C 0.4954(6) 0.0616(6) 0.9164(10) 0.089(5) Uani 1 1 d . . . . .
C38 C 0.3899(9) 0.0188(6) 0.7713(11) 0.114(5) Uani 1 1 d . . . . .
H38A H 0.4262 0.0165 0.7569 0.171 Uiso 1 1 calc R U . . .
H38B H 0.3497 0.0409 0.7278 0.171 Uiso 1 1 calc R U . . .
H38C H 0.3730 -0.0179 0.7722 0.171 Uiso 1 1 calc R U . . .
C39 C 0.3099(7) 0.0434(7) 0.8660(12) 0.123(7) Uani 1 1 d . . . . .
H39A H 0.2878 0.0280 0.8079 0.184 Uiso 1 1 calc R U . . .
H39B H 0.2851 0.0771 0.8633 0.184 Uiso 1 1 calc R U . . .
H39C H 0.3064 0.0170 0.9036 0.184 Uiso 1 1 calc R U . . .
C40 C 0.4213(10) 0.0928(7) 1.0463(12) 0.123(6) Uani 1 1 d . . . . .
H40A H 0.3706 0.0866 1.0231 0.184 Uiso 1 1 calc R U . . .
H40B H 0.4327 0.1314 1.0611 0.184 Uiso 1 1 calc R U . . .
H40C H 0.4503 0.0705 1.0982 0.184 Uiso 1 1 calc R U . . .
C41 C 0.5741(7) 0.0989(6) 1.0706(9) 0.100(5) Uani 1 1 d . . . . .
H41A H 0.5663 0.1103 1.1158 0.150 Uiso 1 1 calc R U . . .
H41B H 0.5929 0.1296 1.0550 0.150 Uiso 1 1 calc R U . . .
H41C H 0.6084 0.0687 1.0921 0.150 Uiso 1 1 calc R U . . .
C42 C 0.5555(8) 0.0555(6) 0.9018(12) 0.115(6) Uani 1 1 d . . . . .
H42A H 0.5364 0.0416 0.8434 0.173 Uiso 1 1 calc R U . . .
H42B H 0.5911 0.0299 0.9442 0.173 Uiso 1 1 calc R U . . .
H42C H 0.5780 0.0911 0.9084 0.173 Uiso 1 1 calc R U . . .
O1W O 0.6163(15) 0.1371(11) 1.3095(18) 0.272(11) Uiso 1 1 d . . . . .
O2W O 0.2209(15) 0.3706(11) 0.8513(18) 0.271(11) Uiso 1 1 d . . . . .
O3W O 0.3205(18) 0.6467(14) 0.630(2) 0.320(14) 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
Ir1 C14 1.976(13) . ?
Ir1 C1 2.001(10) . ?
Ir1 N2 2.014(8) . ?
Ir1 N1 2.035(8) . ?
Ir1 O2 2.173(8) . ?
Ir1 O1 2.173(7) . ?
Ru1 C37 2.130(14) . ?
Ru1 C33 2.144(13) . ?
Ru1 C31 2.155(14) . ?
Ru1 C34 2.165(11) . ?
Ru1 C30 2.172(15) . ?
Ru1 C36 2.175(11) . ?
Ru1 C35 2.165(12) . ?
Ru1 C29 2.211(15) . ?
Ru1 C32 2.227(13) . ?
Ru1 C28 2.358(12) . ?
Ru1 C27 2.407(11) . ?
C28 O2 1.323(16) . ?
C28 C27 1.43(2) . ?
C28 C29 1.425(18) . ?
O1 C27 1.299(15) . ?
O3 C12 1.208(16) . ?
O4 C12 1.324(15) . ?
O4 C13 1.484(16) . ?
O5 C25 1.198(17) . ?
O6 C25 1.341(17) . ?
O6 C26 1.467(13) . ?
C5 C4 1.377(14) . ?
C5 C6 1.383(14) . ?
C5 H5 0.9500 . ?
N1 C11 1.364(14) . ?
N1 C7 1.367(13) . ?
N2 C24 1.317(15) . ?
N2 C20 1.354(14) . ?
C1 C2 1.393(13) . ?
C1 C6 1.415(12) . ?
C2 C3 1.374(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(15) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C7 1.466(13) . ?
C7 C8 1.398(13) . ?
C8 C9 1.354(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(17) . ?
C9 C12 1.514(15) . ?
C10 C11 1.379(16) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.411(17) . ?
C14 C19 1.415(17) . ?
C15 C16 1.394(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.37(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.36(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.423(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.440(17) . ?
C20 C21 1.400(15) . ?
C21 C22 1.382(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.437(17) . ?
C22 C25 1.455(16) . ?
C23 C24 1.401(15) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.437(17) . ?
C29 C30 1.42(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.35(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.44(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.41(2) . ?
C33 C37 1.442(18) . ?
C33 C38 1.51(2) . ?
C34 C35 1.40(2) . ?
C34 C39 1.489(18) . ?
C35 C36 1.414(19) . ?
C35 C40 1.44(2) . ?
C36 C37 1.38(2) . ?
C36 C41 1.520(18) . ?
C37 C42 1.51(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Ir1 C1 92.7(4) . . ?
C14 Ir1 N2 80.5(4) . . ?
C1 Ir1 N2 92.4(3) . . ?
C14 Ir1 N1 97.0(4) . . ?
C1 Ir1 N1 80.8(3) . . ?
N2 Ir1 N1 172.6(3) . . ?
C14 Ir1 O2 94.1(4) . . ?
C1 Ir1 O2 170.7(3) . . ?
N2 Ir1 O2 94.9(3) . . ?
N1 Ir1 O2 92.2(3) . . ?
C14 Ir1 O1 170.2(4) . . ?
C1 Ir1 O1 95.9(3) . . ?
N2 Ir1 O1 94.4(3) . . ?
N1 Ir1 O1 89.0(3) . . ?
O2 Ir1 O1 77.9(3) . . ?
C37 Ru1 C33 39.4(5) . . ?
C37 Ru1 C31 109.4(7) . . ?
C33 Ru1 C31 134.8(9) . . ?
C37 Ru1 C34 64.6(5) . . ?
C33 Ru1 C34 38.3(6) . . ?
C31 Ru1 C34 173.0(9) . . ?
C37 Ru1 C30 128.8(7) . . ?
C33 Ru1 C30 167.5(8) . . ?
C31 Ru1 C30 36.3(7) . . ?
C34 Ru1 C30 150.2(9) . . ?
C37 Ru1 C36 37.3(6) . . ?
C33 Ru1 C36 63.8(5) . . ?
C31 Ru1 C36 114.2(5) . . ?
C34 Ru1 C36 63.6(5) . . ?
C30 Ru1 C36 109.4(6) . . ?
C37 Ru1 C35 63.6(6) . . ?
C33 Ru1 C35 63.7(6) . . ?
C31 Ru1 C35 144.2(6) . . ?
C34 Ru1 C35 37.8(5) . . ?
C30 Ru1 C35 118.2(8) . . ?
C36 Ru1 C35 38.0(5) . . ?
C37 Ru1 C29 160.8(6) . . ?
C33 Ru1 C29 154.5(6) . . ?
C31 Ru1 C29 66.9(8) . . ?
C34 Ru1 C29 119.9(6) . . ?
C30 Ru1 C29 37.9(7) . . ?
C36 Ru1 C29 125.3(6) . . ?
C35 Ru1 C29 107.6(6) . . ?
C37 Ru1 C32 109.8(6) . . ?
C33 Ru1 C32 109.8(6) . . ?
C31 Ru1 C32 38.4(7) . . ?
C34 Ru1 C32 138.4(6) . . ?
C30 Ru1 C32 67.5(8) . . ?
C36 Ru1 C32 137.7(5) . . ?
C35 Ru1 C32 172.9(6) . . ?
C29 Ru1 C32 79.5(6) . . ?
C37 Ru1 C28 163.0(6) . . ?
C33 Ru1 C28 125.1(5) . . ?
C31 Ru1 C28 77.1(5) . . ?
C34 Ru1 C28 107.6(5) . . ?
C30 Ru1 C28 65.7(6) . . ?
C36 Ru1 C28 155.0(7) . . ?
C35 Ru1 C28 120.5(6) . . ?
C29 Ru1 C28 36.2(5) . . ?
C32 Ru1 C28 65.1(6) . . ?
C37 Ru1 C27 132.6(6) . . ?
C33 Ru1 C27 108.8(5) . . ?
C31 Ru1 C27 65.3(4) . . ?
C34 Ru1 C27 115.5(4) . . ?
C30 Ru1 C27 76.5(6) . . ?
C36 Ru1 C27 169.8(6) . . ?
C35 Ru1 C27 146.9(5) . . ?
C29 Ru1 C27 64.5(5) . . ?
C32 Ru1 C27 35.9(4) . . ?
C28 Ru1 C27 34.8(5) . . ?
O2 C28 C27 119.3(11) . . ?
O2 C28 C29 120.8(17) . . ?
C27 C28 C29 119.9(14) . . ?
O2 C28 Ru1 134.0(8) . . ?
C27 C28 Ru1 74.5(8) . . ?
C29 C28 Ru1 66.3(8) . . ?
C27 O1 Ir1 108.9(8) . . ?
C28 O2 Ir1 108.7(9) . . ?
C12 O4 C13 115.2(12) . . ?
C25 O6 C26 113.6(12) . . ?
C4 C5 C6 119.5(9) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C11 N1 C7 119.1(9) . . ?
C11 N1 Ir1 125.0(8) . . ?
C7 N1 Ir1 115.9(6) . . ?
C24 N2 C20 120.8(9) . . ?
C24 N2 Ir1 122.8(7) . . ?
C20 N2 Ir1 116.0(8) . . ?
C2 C1 C6 116.7(9) . . ?
C2 C1 Ir1 129.4(7) . . ?
C6 C1 Ir1 113.8(6) . . ?
C3 C2 C1 121.0(9) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 121.3(10) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 119.7(10) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C5 C6 C1 121.6(9) . . ?
C5 C6 C7 122.7(9) . . ?
C1 C6 C7 115.6(9) . . ?
N1 C7 C8 120.3(9) . . ?
N1 C7 C6 113.2(8) . . ?
C8 C7 C6 126.5(9) . . ?
C9 C8 C7 120.1(10) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.7(10) . . ?
C8 C9 C12 118.0(12) . . ?
C10 C9 C12 122.2(11) . . ?
C11 C10 C9 119.7(11) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N1 C11 C10 121.1(12) . . ?
N1 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
O3 C12 O4 125.6(11) . . ?
O3 C12 C9 122.2(11) . . ?
O4 C12 C9 112.2(12) . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 115.8(11) . . ?
C15 C14 Ir1 129.3(9) . . ?
C19 C14 Ir1 114.8(9) . . ?
C16 C15 C14 121.4(13) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 121.7(15) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18 C17 C16 119.1(15) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 120.8(14) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 121.1(12) . . ?
C18 C19 C20 124.6(12) . . ?
C14 C19 C20 114.3(10) . . ?
N2 C20 C21 118.7(11) . . ?
N2 C20 C19 114.2(10) . . ?
C21 C20 C19 127.0(11) . . ?
C22 C21 C20 123.4(11) . . ?
C22 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
C21 C22 C23 115.3(11) . . ?
C21 C22 C25 119.1(12) . . ?
C23 C22 C25 125.5(12) . . ?
C24 C23 C22 118.9(11) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
N2 C24 C23 122.8(10) . . ?
N2 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
O5 C25 O6 124.7(11) . . ?
O5 C25 C22 124.2(14) . . ?
O6 C25 C22 111.0(12) . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 C28 120.4(11) . . ?
O1 C27 C32 120.5(15) . . ?
C28 C27 C32 119.1(13) . . ?
O1 C27 Ru1 134.6(7) . . ?
C28 C27 Ru1 70.7(7) . . ?
C32 C27 Ru1 65.2(6) . . ?
C28 C29 C30 119.6(18) . . ?
C28 C29 Ru1 77.6(9) . . ?
C30 C29 Ru1 69.5(10) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
Ru1 C29 H29 124.1 . . ?
C31 C30 C29 120.5(16) . . ?
C31 C30 Ru1 71.2(10) . . ?
C29 C30 Ru1 72.5(8) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
Ru1 C30 H30 128.9 . . ?
C30 C31 C32 122.0(16) . . ?
C30 C31 Ru1 72.5(11) . . ?
C32 C31 Ru1 73.5(7) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
Ru1 C31 H31 127.1 . . ?
C31 C32 C27 118.0(18) . . ?
C31 C32 Ru1 68.1(8) . . ?
C27 C32 Ru1 78.9(8) . . ?
C31 C32 H32 121.0 . . ?
C27 C32 H32 121.0 . . ?
Ru1 C32 H32 123.3 . . ?
C34 C33 C37 107.1(14) . . ?
C34 C33 C38 126.2(13) . . ?
C37 C33 C38 126.6(17) . . ?
C34 C33 Ru1 71.7(8) . . ?
C37 C33 Ru1 69.8(8) . . ?
C38 C33 Ru1 125.4(9) . . ?
C35 C34 C33 107.7(12) . . ?
C35 C34 C39 127.2(17) . . ?
C33 C34 C39 125.1(15) . . ?
C35 C34 Ru1 71.1(7) . . ?
C33 C34 Ru1 70.0(7) . . ?
C39 C34 Ru1 125.6(10) . . ?
C34 C35 C36 108.6(15) . . ?
C34 C35 C40 124.5(15) . . ?
C36 C35 C40 126.8(15) . . ?
C34 C35 Ru1 71.1(7) . . ?
C36 C35 Ru1 71.4(7) . . ?
C40 C35 Ru1 125.8(10) . . ?
C37 C36 C35 108.4(13) . . ?
C37 C36 C41 124.7(14) . . ?
C35 C36 C41 126.9(16) . . ?
C37 C36 Ru1 69.6(7) . . ?
C35 C36 Ru1 70.6(7) . . ?
C41 C36 Ru1 126.4(8) . . ?
C36 C37 C33 108.2(14) . . ?
C36 C37 C42 124.6(13) . . ?
C33 C37 C42 127.0(17) . . ?
C36 C37 Ru1 73.1(9) . . ?
C33 C37 Ru1 70.8(8) . . ?
C42 C37 Ru1 126.1(9) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         2.387
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.154

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 974513'
