# Electronic Supplementary Material (ESI) for Dalton Transactions
# 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
#  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_cu_colman_ms1096_0m

_audit_creation_date             2013-02-07T14:47:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C106 H110 Cl2 Ir2 N14 Ru1'
_chemical_formula_sum            'C117 H132.25 Cl0 Ir2 N19.75 O0.75 Ru'
_chemical_formula_weight         2312.65
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/n'
_symmetry_space_group_name_Hall  '-C 2yac'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, -y+1/2, z-1/2'

_cell_length_a                   25.7533(12)
_cell_length_b                   15.5665(7)
_cell_length_c                   31.1574(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.9640(10)
_cell_angle_gamma                90
_cell_volume                     12219.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    416(2)
_cell_measurement_reflns_used    9098
_cell_measurement_theta_min      3.5077
_cell_measurement_theta_max      70.8956
_cell_measurement_wavelength     1.54186

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.424
_exptl_crystal_size_min          0.35
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4706
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_T_max  0.753

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      416(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_ub_11      0.555796E-2
_diffrn_orient_matrix_ub_12      0.389043E-1
_diffrn_orient_matrix_ub_13      -0.241893E-1
_diffrn_orient_matrix_ub_21      0.296259E-1
_diffrn_orient_matrix_ub_22      -0.375426E-1
_diffrn_orient_matrix_ub_23      -0.514238E-2
_diffrn_orient_matrix_ub_31      -0.258242E-1
_diffrn_orient_matrix_ub_32      -0.346963E-1
_diffrn_orient_matrix_ub_33      -0.215588E-1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_number            74493
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.9
_diffrn_reflns_theta_max         71.25
_diffrn_reflns_theta_full        70
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.976
_reflns_number_total             11587
_reflns_number_gt                10354
_reflns_threshold_expression     >2\s(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.27B integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.1070P)^2^+183.5941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_coef       0.000162(12)
_refine_ls_number_reflns         11587
_refine_ls_number_parameters     646
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.2127
_refine_ls_wR_factor_gt          0.2077
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.756
_refine_diff_density_min         -2.377
_refine_diff_density_rms         0.193

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.771 6.5667 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.0656(3) 0.9787(5) 0.1174(2) 0.0390(17) Uani 1 1 d . . .
C2 C -0.0046(3) 0.8977(5) 0.1693(3) 0.0424(18) Uani 1 1 d . . .
C4 C 0.0641(3) 1.1000(5) 0.1969(2) 0.0391(16) Uani 1 1 d . . .
H4 H 0.0903 1.0722 0.1857 0.047 Uiso 1 1 calc R . .
C5 C 0.0796(3) 1.1569(5) 0.2313(3) 0.0443(18) Uani 1 1 d . . .
H5 H 0.1153 1.167 0.2431 0.053 Uiso 1 1 calc R . .
C6 C 0.0397(3) 1.1988(5) 0.2480(3) 0.0449(18) Uani 1 1 d . . .
H6 H 0.0485 1.2375 0.2711 0.054 Uiso 1 1 calc R . .
C7 C -0.0123(3) 1.1818(5) 0.2297(3) 0.0471(18) Uani 1 1 d . . .
H7 H -0.039 1.2089 0.2407 0.056 Uiso 1 1 calc R . .
C8 C -0.0258(3) 1.1240(5) 0.1946(2) 0.0402(16) Uani 1 1 d . . .
C9 C -0.0801(3) 1.1009(5) 0.1721(2) 0.0427(17) Uani 1 1 d . . .
C10 C -0.1258(3) 1.1387(7) 0.1818(3) 0.056(2) Uani 1 1 d . . .
H10 H -0.123 1.1805 0.2035 0.067 Uiso 1 1 calc R . .
C11 C -0.1751(4) 1.1132(8) 0.1587(3) 0.067(3) Uani 1 1 d . . .
H11 H -0.2056 1.1369 0.1653 0.081 Uiso 1 1 calc R . .
C12 C -0.1793(4) 1.0529(8) 0.1258(3) 0.064(3) Uani 1 1 d . . .
H12 H -0.2127 1.0367 0.1103 0.076 Uiso 1 1 calc R . .
C13 C -0.1343(3) 1.0163(6) 0.1157(3) 0.054(2) Uani 1 1 d . . .
H13 H -0.1381 0.9753 0.0936 0.064 Uiso 1 1 calc R . .
C14 C -0.0828(3) 1.0399(5) 0.1382(3) 0.0419(17) Uani 1 1 d . . .
C15 C -0.0183(3) 1.0992(5) 0.0818(2) 0.0412(17) Uani 1 1 d . . .
C16 C -0.0033(3) 1.1850(6) 0.0877(2) 0.0468(18) Uani 1 1 d . . .
H16 H 0.0134 1.204 0.1154 0.056 Uiso 1 1 calc R . .
C17 C -0.0128(4) 1.2427(6) 0.0528(3) 0.059(2) Uani 1 1 d . . .
H17 H -0.0037 1.3002 0.0578 0.07 Uiso 1 1 calc R . .
C18 C -0.0362(4) 1.2149(6) 0.0098(3) 0.060(2) Uani 1 1 d . . .
H18 H -0.0418 1.2535 -0.0135 0.072 Uiso 1 1 calc R . .
C19 C -0.0503(4) 1.1305(6) 0.0029(3) 0.052(2) Uani 1 1 d . . .
H19 H -0.0658 1.1115 -0.0251 0.063 Uiso 1 1 calc R . .
C20 C -0.0415(3) 1.0724(5) 0.0383(2) 0.0411(17) Uani 1 1 d . . .
C21 C -0.0565(3) 0.9826(5) 0.0327(3) 0.0416(17) Uani 1 1 d . . .
C22 C -0.0802(3) 0.9428(6) -0.0056(3) 0.052(2) Uani 1 1 d . . .
H22 H -0.0878 0.9743 -0.0315 0.062 Uiso 1 1 calc R . .
C23 C -0.0930(4) 0.8574(7) -0.0063(3) 0.063(3) Uani 1 1 d . . .
H23 H -0.1094 0.8309 -0.0323 0.076 Uiso 1 1 calc R . .
C24 C -0.0811(4) 0.8117(6) 0.0322(3) 0.067(3) Uani 1 1 d . . .
H24 H -0.0894 0.7536 0.0323 0.081 Uiso 1 1 calc R . .
C25 C -0.0571(3) 0.8514(5) 0.0704(3) 0.0489(19) Uani 1 1 d . . .
H25 H -0.0496 0.8202 0.0964 0.059 Uiso 1 1 calc R . .
C28 C 0.3529(3) 0.9394(4) 0.2420(2) 0.0326(14) Uani 1 1 d . . .
C29 C 0.3982(3) 0.9259(5) 0.2265(2) 0.0384(16) Uani 1 1 d . . .
H29 H 0.4223 0.8844 0.2395 0.046 Uiso 1 1 calc R . .
C30 C 0.4087(3) 0.9741(5) 0.1911(3) 0.0393(16) Uani 1 1 d . . .
C31 C 0.3720(3) 1.0370(5) 0.1740(3) 0.0397(16) Uani 1 1 d . . .
H31 H 0.3773 1.0709 0.1507 0.048 Uiso 1 1 calc R . .
C32 C 0.3280(3) 1.0492(5) 0.1914(2) 0.0362(15) Uani 1 1 d . . .
H32 H 0.3043 1.0926 0.1799 0.043 Uiso 1 1 calc R . .
C33 C 0.4592(3) 0.9576(5) 0.1731(3) 0.0446(18) Uani 1 1 d . . .
C34 C 0.4544(5) 0.8694(7) 0.1511(4) 0.074(3) Uani 1 1 d . . .
H34A H 0.4794 0.8652 0.1323 0.111 Uiso 1 1 calc R . .
H34B H 0.4191 0.8622 0.134 0.111 Uiso 1 1 calc R . .
H34C H 0.4616 0.8255 0.1732 0.111 Uiso 1 1 calc R . .
C35 C 0.5079(3) 0.9635(8) 0.2107(3) 0.061(2) Uani 1 1 d . . .
H35A H 0.506 0.9195 0.2319 0.092 Uiso 1 1 calc R . .
H35B H 0.5087 1.0189 0.2244 0.092 Uiso 1 1 calc R . .
H35C H 0.5395 0.9558 0.1993 0.092 Uiso 1 1 calc R . .
C36 C 0.4649(4) 1.0221(7) 0.1380(4) 0.064(3) Uani 1 1 d . . .
H36A H 0.4964 1.0095 0.1272 0.097 Uiso 1 1 calc R . .
H36B H 0.4675 1.0789 0.1502 0.097 Uiso 1 1 calc R . .
H36C H 0.4345 1.0187 0.1143 0.097 Uiso 1 1 calc R . .
C39 C 0.2321(3) 1.1929(4) 0.2280(2) 0.0324(14) Uani 1 1 d . . .
C40 C 0.2157(3) 1.2663(4) 0.2034(2) 0.0329(14) Uani 1 1 d . . .
H40 H 0.2263 1.32 0.2152 0.039 Uiso 1 1 calc R . .
C41 C 0.1842(3) 1.2612(4) 0.1619(2) 0.0337(15) Uani 1 1 d . . .
C42 C 0.1701(3) 1.1793(5) 0.1460(2) 0.0363(15) Uani 1 1 d . . .
H42 H 0.1487 1.1725 0.1182 0.044 Uiso 1 1 calc R . .
C43 C 0.1878(3) 1.1076(4) 0.1711(2) 0.0332(14) Uani 1 1 d . . .
H43 H 0.1774 1.0535 0.1599 0.04 Uiso 1 1 calc R . .
C44 C 0.1661(3) 1.3413(5) 0.1353(2) 0.0396(16) Uani 1 1 d . . .
C45 C 0.2133(3) 1.4001(6) 0.1345(3) 0.056(2) Uani 1 1 d . . .
H45A H 0.2292 1.4172 0.1639 0.084 Uiso 1 1 calc R . .
H45B H 0.2014 1.4501 0.1172 0.084 Uiso 1 1 calc R . .
H45C H 0.239 1.37 0.1218 0.084 Uiso 1 1 calc R . .
C46 C 0.1268(4) 1.3891(6) 0.1582(4) 0.064(3) Uani 1 1 d . . .
H46A H 0.0972 1.3524 0.1594 0.096 Uiso 1 1 calc R . .
H46B H 0.1145 1.4401 0.1419 0.096 Uiso 1 1 calc R . .
H46C H 0.1444 1.4045 0.1874 0.096 Uiso 1 1 calc R . .
C47 C 0.1388(4) 1.3209(6) 0.0876(3) 0.066(3) Uani 1 1 d . . .
H47A H 0.1628 1.2895 0.0736 0.099 Uiso 1 1 calc R . .
H47B H 0.129 1.3736 0.072 0.099 Uiso 1 1 calc R . .
H47C H 0.1076 1.287 0.0874 0.099 Uiso 1 1 calc R . .
C50 C 0.3380(2) 0.8894(4) 0.2774(2) 0.0294(13) Uani 1 1 d . . .
C51 C 0.3668(3) 0.8213(4) 0.2988(2) 0.0338(14) Uani 1 1 d . . .
H51 H 0.3984 0.8053 0.291 0.041 Uiso 1 1 calc R . .
C52 C 0.3492(3) 0.7759(4) 0.3322(2) 0.0344(15) Uani 1 1 d . . .
C53 C 0.3025(3) 0.8047(5) 0.3428(3) 0.0380(16) Uani 1 1 d . . .
H53 H 0.2899 0.7779 0.3653 0.046 Uiso 1 1 calc R . .
C54 C 0.2745(3) 0.8721(4) 0.3208(2) 0.0344(15) Uani 1 1 d . . .
H54 H 0.2432 0.8892 0.3286 0.041 Uiso 1 1 calc R . .
C55 C 0.3822(3) 0.7019(5) 0.3560(3) 0.0394(16) Uani 1 1 d . . .
C56 C 0.4271(6) 0.7383(6) 0.3887(4) 0.099(5) Uani 1 1 d . . .
H56A H 0.4483 0.7741 0.374 0.148 Uiso 1 1 calc R . .
H56B H 0.4485 0.6924 0.4034 0.148 Uiso 1 1 calc R . .
H56C H 0.4134 0.7718 0.4097 0.148 Uiso 1 1 calc R . .
C57 C 0.4042(5) 0.6480(7) 0.3238(3) 0.079(3) Uani 1 1 d . . .
H57A H 0.4262 0.683 0.3095 0.118 Uiso 1 1 calc R . .
H57B H 0.3754 0.6248 0.3023 0.118 Uiso 1 1 calc R . .
H57C H 0.4249 0.6019 0.3391 0.118 Uiso 1 1 calc R . .
C58 C 0.3484(5) 0.6440(8) 0.3791(5) 0.111(6) Uani 1 1 d . . .
H58A H 0.3682 0.5934 0.3898 0.167 Uiso 1 1 calc R . .
H58B H 0.3166 0.6277 0.3587 0.167 Uiso 1 1 calc R . .
H58C H 0.3391 0.6745 0.4032 0.167 Uiso 1 1 calc R . .
C68 C 0.7366(5) 0.2205(10) 0.0540(5) 0.1 Uiso 1 1 d D . .
H68A H 0.7221 0.2703 0.0376 0.15 Uiso 1 1 calc R . .
H68B H 0.7307 0.2244 0.0833 0.15 Uiso 1 1 calc R . .
H68C H 0.7196 0.1698 0.0401 0.15 Uiso 1 1 calc R . .
C69 C 0.7945(5) 0.2158(10) 0.0553(5) 0.1 Uiso 1 1 d D . .
N70 N 0.8448(4) 0.2194(8) 0.0541(4) 0.1 Uiso 1 1 d D . .
N1 N 0.1078(3) 0.9702(4) 0.1122(2) 0.0423(14) Uani 1 1 d . . .
N2 N 0.0010(3) 0.8407(5) 0.1927(2) 0.0479(16) Uani 1 1 d . . .
N3 N 0.0131(2) 1.0831(4) 0.17892(19) 0.0357(13) Uani 1 1 d . . .
N26 N -0.0442(2) 0.9354(4) 0.07064(19) 0.0384(14) Uani 1 1 d . . .
N27 N 0.3173(3) 1.0010(3) 0.2245(2) 0.0323(13) Uani 1 1 d . . .
N28 N 0.2194(2) 1.1132(4) 0.21142(19) 0.0322(12) Uani 1 1 d . . .
N29 N 0.2909(2) 0.9146(3) 0.28817(19) 0.0301(12) Uani 1 1 d . . .
Ru1 Ru 0.25 1.01094(4) 0.25 0.0289(2) Uani 1 2 d S . .
Ir2 Ir -0.010753(12) 1.002143(19) 0.126835(10) 0.03570(16) Uani 1 1 d . . .
H73A H 0.5719(11) 0.016(3) 0.0327(10) 0.054 Uiso 1 1 d D . .
H73B H 0.5288(19) -0.034(3) 0.0517(8) 0.054 Uiso 1 1 d D . .
H73C H 0.517(2) 0.058(3) 0.0327(14) 0.054 Uiso 1 1 d D . .
C71 C 0.5960(9) 0.0775(18) -0.0099(11) 0.085(5) Uani 0.403(16) 1 d PD . .
H71A H 0.6072 0.0486 0.0176 0.127 Uiso 0.403(16) 1 calc PR . .
H71B H 0.6035 0.1378 -0.0062 0.127 Uiso 0.403(16) 1 calc PR . .
H71C H 0.6146 0.0543 -0.031 0.127 Uiso 0.403(16) 1 calc PR . .
C73 C 0.5376(12) 0.0084(15) 0.0353(7) 0.085(5) Uani 0.403(16) 1 d PD . .
C74 C 0.5087(10) -0.0123(13) -0.013 0.085(5) Uani 0.403(16) 1 d PD . .
C75 C 0.5416(12) -0.0923(15) -0.0174(12) 0.085(5) Uani 0.403(16) 1 d PD . .
H75A H 0.5784 -0.0808 -0.0053 0.127 Uiso 0.403(16) 1 calc PR . .
H75B H 0.5373 -0.1072 -0.0478 0.127 Uiso 0.403(16) 1 calc PR . .
H75C H 0.5298 -0.1391 -0.0018 0.127 Uiso 0.403(16) 1 calc PR . .
O72 O 0.5369(8) 0.0647(11) -0.0261(7) 0.085(5) Uani 0.403(16) 1 d PD . .
C62 C 0.6651(5) 0.7553(7) 0.3369(5) 0.093(5) Uani 0.992(17) 1 d P . .
H62A H 0.6593 0.7053 0.3185 0.139 Uiso 0.992(17) 1 calc PR . .
H62B H 0.6466 0.7489 0.3605 0.139 Uiso 0.992(17) 1 calc PR . .
H62C H 0.7024 0.7617 0.3488 0.139 Uiso 0.992(17) 1 calc PR . .
C63 C 0.6502(4) 0.8126(7) 0.3174(4) 0.066(3) Uani 0.992(17) 1 d P . .
N64 N 0.6308(4) 0.8855(8) 0.2901(3) 0.089(3) Uani 0.992(17) 1 d P . .
C65 C 0.7541(11) 0.952(2) 0.0078(9) 0.1 Uiso 0.465(14) 1 d PD . .
H65A H 0.7902 0.9514 0.0042 0.15 Uiso 0.465(14) 1 calc PR . .
H65B H 0.7513 0.9201 0.0336 0.15 Uiso 0.465(14) 1 calc PR . .
H65C H 0.7433 1.0105 0.011 0.15 Uiso 0.465(14) 1 calc PR . .
C66 C 0.7173(11) 0.911(2) -0.0334(9) 0.1 Uiso 0.465(14) 1 d PD . .
N67 N 0.6730(9) 0.8812(17) -0.0503(8) 0.1 Uiso 0.465(14) 1 d PD . .
C59 C 0.25 0.6521(9) 0.25 0.059(4) Uani 0.92(2) 2 d SP . .
H59A H 0.2623 0.6726 0.2794 0.089 Uiso 0.461(12) 1 calc PR . .
H59B H 0.2146 0.6726 0.2389 0.089 Uiso 0.461(12) 1 calc PR . .
H59C H 0.2731 0.6726 0.2317 0.089 Uiso 0.461(12) 1 calc PR . .
C60 C 0.25 0.5580(9) 0.25 0.045(3) Uani 0.92(2) 2 d SP . .
N61 N 0.25 0.4864(8) 0.25 0.073(5) Uani 0.92(2) 2 d SP . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.047(5) 0.033(3) 0.031(4) -0.004(3) -0.004(3) -0.003(3)
C2 0.029(4) 0.050(5) 0.047(4) -0.008(4) 0.006(3) -0.011(3)
C4 0.031(4) 0.047(4) 0.037(4) -0.004(3) 0.001(3) 0.001(3)
C5 0.050(5) 0.042(4) 0.041(4) -0.007(3) 0.009(3) -0.002(3)
C6 0.041(4) 0.046(4) 0.047(4) -0.012(3) 0.008(3) -0.001(3)
C7 0.042(4) 0.049(4) 0.052(5) -0.006(4) 0.015(4) 0.005(3)
C8 0.030(4) 0.054(4) 0.036(4) 0.001(3) 0.004(3) 0.002(3)
C9 0.033(4) 0.055(5) 0.039(4) 0.001(3) 0.006(3) 0.000(3)
C10 0.039(4) 0.071(6) 0.056(5) -0.003(4) 0.007(4) 0.012(4)
C11 0.033(4) 0.105(8) 0.066(6) 0.006(6) 0.012(4) 0.006(5)
C12 0.041(5) 0.099(8) 0.050(5) -0.005(5) 0.010(4) -0.007(5)
C13 0.036(4) 0.075(6) 0.049(5) -0.001(4) 0.004(4) -0.005(4)
C14 0.033(4) 0.052(5) 0.040(4) 0.001(3) 0.005(3) -0.008(3)
C15 0.035(4) 0.046(4) 0.040(4) -0.010(3) 0.002(3) 0.004(3)
C16 0.052(5) 0.055(5) 0.032(4) 0.000(3) 0.008(3) -0.002(4)
C17 0.068(6) 0.053(5) 0.052(5) 0.005(4) 0.006(4) -0.007(4)
C18 0.074(6) 0.063(6) 0.041(4) 0.015(4) 0.005(4) 0.003(5)
C19 0.058(5) 0.055(5) 0.041(4) -0.001(4) 0.003(4) 0.004(4)
C20 0.034(4) 0.054(5) 0.033(4) -0.002(3) 0.001(3) 0.000(3)
C21 0.036(4) 0.052(4) 0.034(4) -0.010(3) 0.002(3) -0.002(3)
C22 0.049(5) 0.065(6) 0.040(4) -0.014(4) 0.003(4) 0.001(4)
C23 0.065(6) 0.071(6) 0.044(5) -0.018(4) -0.011(4) 0.001(5)
C24 0.072(7) 0.050(5) 0.070(6) -0.020(5) -0.008(5) -0.006(5)
C25 0.045(4) 0.048(5) 0.046(4) -0.005(4) -0.009(4) -0.003(4)
C28 0.029(3) 0.029(3) 0.041(4) -0.001(3) 0.008(3) 0.000(3)
C29 0.038(4) 0.039(4) 0.039(4) 0.002(3) 0.007(3) 0.000(3)
C30 0.033(4) 0.037(4) 0.052(4) -0.002(3) 0.015(3) -0.007(3)
C31 0.039(4) 0.036(4) 0.044(4) 0.007(3) 0.009(3) -0.002(3)
C32 0.031(3) 0.039(4) 0.039(4) 0.005(3) 0.008(3) 0.000(3)
C33 0.038(4) 0.048(4) 0.052(5) 0.003(4) 0.017(4) 0.000(3)
C34 0.079(7) 0.067(6) 0.086(7) -0.023(6) 0.042(6) -0.004(5)
C35 0.030(4) 0.092(7) 0.064(6) 0.007(5) 0.015(4) 0.009(4)
C36 0.056(6) 0.085(7) 0.061(6) 0.020(5) 0.032(5) 0.012(5)
C39 0.025(3) 0.035(3) 0.034(4) -0.004(3) 0.000(3) 0.003(3)
C40 0.029(3) 0.029(3) 0.037(4) -0.004(3) 0.000(3) -0.001(3)
C41 0.022(3) 0.030(3) 0.045(4) 0.002(3) 0.000(3) 0.004(3)
C42 0.027(3) 0.038(4) 0.039(4) 0.001(3) -0.003(3) -0.004(3)
C43 0.025(3) 0.033(3) 0.037(4) -0.002(3) -0.005(3) 0.002(3)
C44 0.036(4) 0.036(4) 0.043(4) 0.003(3) -0.002(3) 0.006(3)
C45 0.046(5) 0.047(5) 0.069(6) 0.008(4) -0.001(4) -0.003(4)
C46 0.056(5) 0.056(5) 0.081(7) 0.016(5) 0.017(5) 0.019(4)
C47 0.068(6) 0.051(5) 0.064(6) 0.005(4) -0.019(5) -0.005(5)
C50 0.021(3) 0.028(3) 0.037(3) -0.002(3) 0.001(3) -0.001(2)
C51 0.026(3) 0.033(3) 0.042(4) 0.001(3) 0.007(3) 0.003(3)
C52 0.030(3) 0.027(3) 0.043(4) 0.006(3) 0.001(3) 0.006(3)
C53 0.032(4) 0.038(4) 0.047(4) 0.005(3) 0.012(3) -0.001(3)
C54 0.038(4) 0.028(3) 0.038(4) 0.007(3) 0.011(3) 0.005(3)
C55 0.035(4) 0.035(4) 0.046(4) 0.010(3) 0.004(3) 0.007(3)
C56 0.131(11) 0.044(5) 0.083(7) 0.009(5) -0.069(8) 0.015(6)
C57 0.098(8) 0.068(7) 0.067(6) 0.008(5) 0.011(6) 0.053(6)
C58 0.072(7) 0.092(9) 0.182(15) 0.101(10) 0.056(9) 0.039(7)
N1 0.044(4) 0.044(4) 0.037(3) -0.002(3) 0.004(3) 0.001(3)
N2 0.047(4) 0.049(4) 0.048(4) 0.014(3) 0.009(3) -0.003(3)
N3 0.030(3) 0.045(3) 0.030(3) -0.002(2) 0.001(2) 0.002(3)
N26 0.030(3) 0.048(4) 0.034(3) -0.004(3) 0.000(2) -0.004(3)
N27 0.036(3) 0.025(3) 0.035(3) 0.003(2) 0.007(3) 0.001(2)
N28 0.025(3) 0.029(3) 0.040(3) -0.002(2) 0.001(2) -0.004(2)
N29 0.028(3) 0.025(3) 0.039(3) -0.001(2) 0.009(2) -0.003(2)
Ru1 0.0262(4) 0.0238(3) 0.0353(4) 0 0.0034(3) 0
Ir2 0.0338(2) 0.0394(2) 0.0320(2) -0.00295(11) 0.00232(14) -0.00385(11)
C71 0.089(9) 0.052(7) 0.115(12) 0.009(6) 0.023(8) -0.005(6)
C73 0.089(9) 0.052(7) 0.115(12) 0.009(6) 0.023(8) -0.005(6)
C74 0.089(9) 0.052(7) 0.115(12) 0.009(6) 0.023(8) -0.005(6)
C75 0.089(9) 0.052(7) 0.115(12) 0.009(6) 0.023(8) -0.005(6)
O72 0.089(9) 0.052(7) 0.115(12) 0.009(6) 0.023(8) -0.005(6)
C62 0.060(7) 0.051(6) 0.153(13) -0.025(7) -0.012(7) 0.005(5)
C63 0.038(5) 0.059(6) 0.097(8) -0.027(6) 0.003(5) -0.006(4)
N64 0.082(7) 0.107(9) 0.081(7) -0.007(6) 0.021(5) -0.001(6)
C59 0.069(10) 0.046(8) 0.056(8) 0 -0.001(7) 0
C60 0.044(7) 0.053(8) 0.034(6) 0 0.000(5) 0
N61 0.103(13) 0.044(7) 0.079(10) 0 0.032(9) 0


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N1 1.139(10) . ?
C1 Ir2 2.080(9) . ?
C2 N2 1.139(10) . ?
C2 Ir2 2.082(9) . ?
C4 N3 1.343(9) . ?
C4 C5 1.384(10) . ?
C5 C6 1.403(11) . ?
C6 C7 1.368(11) . ?
C7 C8 1.403(11) . ?
C8 N3 1.361(9) . ?
C8 C9 1.473(10) . ?
C9 C10 1.404(11) . ?
C9 C14 1.412(11) . ?
C10 C11 1.381(13) . ?
C11 C12 1.376(15) . ?
C12 C13 1.385(13) . ?
C13 C14 1.415(11) . ?
C14 Ir2 2.045(8) . ?
C15 C16 1.391(11) . ?
C15 C20 1.426(10) . ?
C15 Ir2 2.044(8) . ?
C16 C17 1.391(12) . ?
C17 C18 1.419(13) . ?
C18 C19 1.369(13) . ?
C19 C20 1.406(11) . ?
C20 C21 1.451(11) . ?
C21 C22 1.371(11) . ?
C21 N26 1.371(10) . ?
C22 C23 1.368(14) . ?
C23 C24 1.371(14) . ?
C24 C25 1.370(12) . ?
C25 N26 1.349(10) . ?
C28 N27 1.359(9) . ?
C28 C29 1.367(10) . ?
C28 C50 1.467(9) . ?
C29 C30 1.405(10) . ?
C30 C31 1.389(11) . ?
C30 C33 1.539(10) . ?
C31 C32 1.367(10) . ?
C32 N27 1.350(9) . ?
C33 C36 1.514(12) . ?
C33 C34 1.528(13) . ?
C33 C35 1.531(12) . ?
C39 N28 1.358(8) . ?
C39 C40 1.392(9) . ?
C39 C39 1.484(13) 2 ?
C40 C41 1.380(9) . ?
C41 C42 1.389(10) . ?
C41 C44 1.514(9) . ?
C42 C43 1.385(10) . ?
C43 N28 1.350(9) . ?
C44 C45 1.526(11) . ?
C44 C47 1.542(11) . ?
C44 C46 1.544(12) . ?
C50 N29 1.380(8) . ?
C50 C51 1.384(9) . ?
C51 C52 1.407(10) . ?
C52 C53 1.387(10) . ?
C52 C55 1.529(9) . ?
C53 C54 1.373(10) . ?
C54 N29 1.350(9) . ?
C55 C56 1.485(12) . ?
C55 C57 1.504(12) . ?
C55 C58 1.533(12) . ?
C68 C69 1.484(13) . ?
C69 N70 1.305(12) . ?
N3 Ir2 2.045(6) . ?
N26 Ir2 2.064(6) . ?
N27 Ru1 2.057(6) . ?
N28 Ru1 2.052(6) . ?
N29 Ru1 2.062(6) . ?
Ru1 N28 2.052(6) 2 ?
Ru1 N27 2.057(6) 2 ?
Ru1 N29 2.062(6) 2 ?
C71 O72 1.513(18) . ?
C73 C74 1.25(4) 5_655 ?
C73 C74 1.568(18) . ?
C74 C74 1.08(3) 5_655 ?
C74 C73 1.25(4) 5_655 ?
C74 O72 1.501(17) . ?
C74 C75 1.527(18) . ?
C62 C63 1.103(16) . ?
C63 N64 1.444(16) . ?
C65 C66 1.567(17) . ?
C66 N67 1.242(17) . ?
C59 C60 1.464(18) . ?
C60 N61 1.114(17) . ?

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 Ir2 176.5(7) . . ?
N2 C2 Ir2 177.1(7) . . ?
N3 C4 C5 123.3(7) . . ?
C4 C5 C6 117.9(8) . . ?
C7 C6 C5 119.0(7) . . ?
C6 C7 C8 120.8(7) . . ?
N3 C8 C7 119.9(7) . . ?
N3 C8 C9 114.3(7) . . ?
C7 C8 C9 125.8(7) . . ?
C10 C9 C14 122.0(7) . . ?
C10 C9 C8 123.4(8) . . ?
C14 C9 C8 114.5(7) . . ?
C11 C10 C9 119.2(9) . . ?
C12 C11 C10 120.5(9) . . ?
C11 C12 C13 120.6(9) . . ?
C12 C13 C14 121.6(9) . . ?
C9 C14 C13 116.1(8) . . ?
C9 C14 Ir2 114.7(5) . . ?
C13 C14 Ir2 129.1(7) . . ?
C16 C15 C20 117.2(7) . . ?
C16 C15 Ir2 129.4(6) . . ?
C20 C15 Ir2 113.4(6) . . ?
C15 C16 C17 121.2(8) . . ?
C16 C17 C18 120.7(9) . . ?
C19 C18 C17 119.2(8) . . ?
C18 C19 C20 120.0(8) . . ?
C19 C20 C15 121.6(8) . . ?
C19 C20 C21 122.0(7) . . ?
C15 C20 C21 116.4(7) . . ?
C22 C21 N26 119.3(8) . . ?
C22 C21 C20 126.8(8) . . ?
N26 C21 C20 113.9(6) . . ?
C23 C22 C21 121.0(9) . . ?
C22 C23 C24 118.8(8) . . ?
C25 C24 C23 120.2(9) . . ?
N26 C25 C24 120.6(8) . . ?
N27 C28 C29 121.4(7) . . ?
N27 C28 C50 114.5(6) . . ?
C29 C28 C50 124.1(6) . . ?
C28 C29 C30 120.8(7) . . ?
C31 C30 C29 116.7(7) . . ?
C31 C30 C33 122.5(7) . . ?
C29 C30 C33 120.8(7) . . ?
C32 C31 C30 120.1(7) . . ?
N27 C32 C31 122.8(7) . . ?
C36 C33 C34 106.4(8) . . ?
C36 C33 C35 109.0(8) . . ?
C34 C33 C35 112.0(8) . . ?
C36 C33 C30 111.6(7) . . ?
C34 C33 C30 108.5(7) . . ?
C35 C33 C30 109.4(7) . . ?
N28 C39 C40 121.2(6) . . ?
N28 C39 C39 114.0(4) . 2 ?
C40 C39 C39 124.6(4) . 2 ?
C41 C40 C39 121.4(6) . . ?
C40 C41 C42 116.5(6) . . ?
C40 C41 C44 121.2(6) . . ?
C42 C41 C44 122.2(6) . . ?
C43 C42 C41 120.5(6) . . ?
N28 C43 C42 122.5(6) . . ?
C41 C44 C45 110.4(6) . . ?
C41 C44 C47 112.6(7) . . ?
C45 C44 C47 108.2(7) . . ?
C41 C44 C46 107.5(7) . . ?
C45 C44 C46 108.6(7) . . ?
C47 C44 C46 109.4(7) . . ?
N29 C50 C51 120.8(6) . . ?
N29 C50 C28 114.4(6) . . ?
C51 C50 C28 124.8(6) . . ?
C50 C51 C52 121.2(6) . . ?
C53 C52 C51 116.2(6) . . ?
C53 C52 C55 123.4(7) . . ?
C51 C52 C55 120.4(6) . . ?
C54 C53 C52 121.3(7) . . ?
N29 C54 C53 122.5(7) . . ?
C56 C55 C57 108.9(9) . . ?
C56 C55 C52 108.7(6) . . ?
C57 C55 C52 110.1(7) . . ?
C56 C55 C58 109.8(10) . . ?
C57 C55 C58 108.2(9) . . ?
C52 C55 C58 111.0(7) . . ?
N70 C69 C68 173.8(16) . . ?
C4 N3 C8 119.1(6) . . ?
C4 N3 Ir2 124.0(5) . . ?
C8 N3 Ir2 116.8(5) . . ?
C25 N26 C21 120.1(6) . . ?
C25 N26 Ir2 123.5(5) . . ?
C21 N26 Ir2 116.3(5) . . ?
C32 N27 C28 118.1(6) . . ?
C32 N27 Ru1 125.0(5) . . ?
C28 N27 Ru1 116.9(5) . . ?
C43 N28 C39 117.7(6) . . ?
C43 N28 Ru1 125.3(5) . . ?
C39 N28 Ru1 116.9(4) . . ?
C54 N29 C50 118.0(6) . . ?
C54 N29 Ru1 126.0(5) . . ?
C50 N29 Ru1 115.8(4) . . ?
N28 Ru1 N28 78.2(3) . 2 ?
N28 Ru1 N27 94.9(2) . . ?
N28 Ru1 N27 91.8(2) 2 . ?
N28 Ru1 N27 91.8(2) . 2 ?
N28 Ru1 N27 94.9(2) 2 2 ?
N27 Ru1 N27 171.3(3) . 2 ?
N28 Ru1 N29 98.0(2) . 2 ?
N28 Ru1 N29 172.1(2) 2 2 ?
N27 Ru1 N29 95.3(2) . 2 ?
N27 Ru1 N29 78.3(2) 2 2 ?
N28 Ru1 N29 172.1(2) . . ?
N28 Ru1 N29 98.0(2) 2 . ?
N27 Ru1 N29 78.3(2) . . ?
N27 Ru1 N29 95.3(2) 2 . ?
N29 Ru1 N29 86.7(3) 2 . ?
C15 Ir2 C14 86.9(3) . . ?
C15 Ir2 N3 93.4(3) . . ?
C14 Ir2 N3 79.6(3) . . ?
C15 Ir2 N26 80.0(3) . . ?
C14 Ir2 N26 93.3(3) . . ?
N3 Ir2 N26 170.6(2) . . ?
C15 Ir2 C1 89.4(3) . . ?
C14 Ir2 C1 173.1(3) . . ?
N3 Ir2 C1 94.8(3) . . ?
N26 Ir2 C1 91.8(3) . . ?
C15 Ir2 C2 176.2(3) . . ?
C14 Ir2 C2 93.8(3) . . ?
N3 Ir2 C2 90.3(3) . . ?
N26 Ir2 C2 96.3(3) . . ?
C1 Ir2 C2 90.2(3) . . ?
C74 C73 C74 43.0(16) 5_655 . ?
C74 C74 C73 84(3) 5_655 5_655 ?
C74 C74 O72 103(3) 5_655 . ?
C73 C74 O72 105.6(16) 5_655 . ?
C74 C74 C75 133(2) 5_655 . ?
C73 C74 C75 118(2) 5_655 . ?
O72 C74 C75 108.5(19) . . ?
C74 C74 C73 52.6(17) 5_655 . ?
C73 C74 C73 137.0(16) 5_655 . ?
O72 C74 C73 86.4(13) . . ?
C75 C74 C73 95.3(19) . . ?
C74 O72 C71 121.6(17) . . ?
C62 C63 N64 177.4(14) . . ?
N67 C66 C65 148(3) . . ?
N61 C60 C59 180.000(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
N3 C4 C5 C6 -0.2(12) . . . . ?
C4 C5 C6 C7 0.1(12) . . . . ?
C5 C6 C7 C8 -0.5(13) . . . . ?
C6 C7 C8 N3 1.1(12) . . . . ?
C6 C7 C8 C9 -179.7(8) . . . . ?
N3 C8 C9 C10 -176.8(8) . . . . ?
C7 C8 C9 C10 4.0(13) . . . . ?
N3 C8 C9 C14 0.2(10) . . . . ?
C7 C8 C9 C14 -179.0(8) . . . . ?
C14 C9 C10 C11 2.6(14) . . . . ?
C8 C9 C10 C11 179.5(9) . . . . ?
C9 C10 C11 C12 -1.6(16) . . . . ?
C10 C11 C12 C13 0.6(17) . . . . ?
C11 C12 C13 C14 -0.7(16) . . . . ?
C10 C9 C14 C13 -2.6(12) . . . . ?
C8 C9 C14 C13 -179.7(7) . . . . ?
C10 C9 C14 Ir2 174.7(7) . . . . ?
C8 C9 C14 Ir2 -2.4(9) . . . . ?
C12 C13 C14 C9 1.6(13) . . . . ?
C12 C13 C14 Ir2 -175.3(7) . . . . ?
C20 C15 C16 C17 2.8(12) . . . . ?
Ir2 C15 C16 C17 -178.6(7) . . . . ?
C15 C16 C17 C18 -2.6(14) . . . . ?
C16 C17 C18 C19 1.2(15) . . . . ?
C17 C18 C19 C20 -0.2(15) . . . . ?
C18 C19 C20 C15 0.5(13) . . . . ?
C18 C19 C20 C21 179.2(9) . . . . ?
C16 C15 C20 C19 -1.8(12) . . . . ?
Ir2 C15 C20 C19 179.4(6) . . . . ?
C16 C15 C20 C21 179.5(7) . . . . ?
Ir2 C15 C20 C21 0.6(9) . . . . ?
C19 C20 C21 C22 -0.2(13) . . . . ?
C15 C20 C21 C22 178.6(8) . . . . ?
C19 C20 C21 N26 179.2(7) . . . . ?
C15 C20 C21 N26 -2.0(10) . . . . ?
N26 C21 C22 C23 1.5(13) . . . . ?
C20 C21 C22 C23 -179.1(9) . . . . ?
C21 C22 C23 C24 -0.5(15) . . . . ?
C22 C23 C24 C25 0.2(16) . . . . ?
C23 C24 C25 N26 -0.9(15) . . . . ?
N27 C28 C29 C30 -1.7(11) . . . . ?
C50 C28 C29 C30 177.2(7) . . . . ?
C28 C29 C30 C31 2.1(11) . . . . ?
C28 C29 C30 C33 -178.8(7) . . . . ?
C29 C30 C31 C32 -0.5(11) . . . . ?
C33 C30 C31 C32 -179.7(7) . . . . ?
C30 C31 C32 N27 -1.5(12) . . . . ?
C31 C30 C33 C36 4.4(12) . . . . ?
C29 C30 C33 C36 -174.7(8) . . . . ?
C31 C30 C33 C34 -112.5(9) . . . . ?
C29 C30 C33 C34 68.4(10) . . . . ?
C31 C30 C33 C35 125.1(9) . . . . ?
C29 C30 C33 C35 -54.0(10) . . . . ?
N28 C39 C40 C41 2.8(11) . . . . ?
C39 C39 C40 C41 177.1(8) 2 . . . ?
C39 C40 C41 C42 -0.6(10) . . . . ?
C39 C40 C41 C44 179.5(7) . . . . ?
C40 C41 C42 C43 -0.4(10) . . . . ?
C44 C41 C42 C43 179.5(7) . . . . ?
C41 C42 C43 N28 -0.8(11) . . . . ?
C40 C41 C44 C45 50.0(10) . . . . ?
C42 C41 C44 C45 -129.9(8) . . . . ?
C40 C41 C44 C47 171.0(7) . . . . ?
C42 C41 C44 C47 -8.9(11) . . . . ?
C40 C41 C44 C46 -68.3(9) . . . . ?
C42 C41 C44 C46 111.8(8) . . . . ?
N27 C28 C50 N29 -1.7(8) . . . . ?
C29 C28 C50 N29 179.3(6) . . . . ?
N27 C28 C50 C51 177.3(6) . . . . ?
C29 C28 C50 C51 -1.7(11) . . . . ?
N29 C50 C51 C52 -0.2(10) . . . . ?
C28 C50 C51 C52 -179.1(6) . . . . ?
C50 C51 C52 C53 -1.5(10) . . . . ?
C50 C51 C52 C55 -178.9(6) . . . . ?
C51 C52 C53 C54 2.0(11) . . . . ?
C55 C52 C53 C54 179.2(7) . . . . ?
C52 C53 C54 N29 -0.8(11) . . . . ?
C53 C52 C55 C56 -99.2(10) . . . . ?
C51 C52 C55 C56 77.9(11) . . . . ?
C53 C52 C55 C57 141.6(9) . . . . ?
C51 C52 C55 C57 -41.3(11) . . . . ?
C53 C52 C55 C58 21.7(12) . . . . ?
C51 C52 C55 C58 -161.2(10) . . . . ?
C5 C4 N3 C8 0.8(11) . . . . ?
C5 C4 N3 Ir2 178.0(6) . . . . ?
C7 C8 N3 C4 -1.3(11) . . . . ?
C9 C8 N3 C4 179.5(7) . . . . ?
C7 C8 N3 Ir2 -178.7(6) . . . . ?
C9 C8 N3 Ir2 2.1(9) . . . . ?
C24 C25 N26 C21 1.9(13) . . . . ?
C24 C25 N26 Ir2 177.4(7) . . . . ?
C22 C21 N26 C25 -2.1(12) . . . . ?
C20 C21 N26 C25 178.4(7) . . . . ?
C22 C21 N26 Ir2 -178.0(6) . . . . ?
C20 C21 N26 Ir2 2.5(9) . . . . ?
C31 C32 N27 C28 1.9(11) . . . . ?
C31 C32 N27 Ru1 -176.4(6) . . . . ?
C29 C28 N27 C32 -0.3(10) . . . . ?
C50 C28 N27 C32 -179.3(6) . . . . ?
C29 C28 N27 Ru1 178.1(5) . . . . ?
C50 C28 N27 Ru1 -0.9(8) . . . . ?
C42 C43 N28 C39 2.9(10) . . . . ?
C42 C43 N28 Ru1 -177.3(5) . . . . ?
C40 C39 N28 C43 -3.8(10) . . . . ?
C39 C39 N28 C43 -178.7(7) 2 . . . ?
C40 C39 N28 Ru1 176.3(5) . . . . ?
C39 C39 N28 Ru1 1.5(10) 2 . . . ?
C53 C54 N29 C50 -1.0(10) . . . . ?
C53 C54 N29 Ru1 175.6(5) . . . . ?
C51 C50 N29 C54 1.5(9) . . . . ?
C28 C50 N29 C54 -179.5(6) . . . . ?
C51 C50 N29 Ru1 -175.5(5) . . . . ?
C28 C50 N29 Ru1 3.5(7) . . . . ?
C43 N28 Ru1 N28 179.6(7) . . . 2 ?
C39 N28 Ru1 N28 -0.6(4) . . . 2 ?
C43 N28 Ru1 N27 88.7(6) . . . . ?
C39 N28 Ru1 N27 -91.4(5) . . . . ?
C43 N28 Ru1 N27 -85.8(6) . . . 2 ?
C39 N28 Ru1 N27 94.0(5) . . . 2 ?
C43 N28 Ru1 N29 -7.4(6) . . . 2 ?
C39 N28 Ru1 N29 172.5(5) . . . 2 ?
C43 N28 Ru1 N29 118.3(15) . . . . ?
C39 N28 Ru1 N29 -61.9(18) . . . . ?
C32 N27 Ru1 N28 -3.5(6) . . . . ?
C28 N27 Ru1 N28 178.2(5) . . . . ?
C32 N27 Ru1 N28 -81.8(6) . . . 2 ?
C28 N27 Ru1 N28 99.9(5) . . . 2 ?
C32 N27 Ru1 N27 137.2(6) . . . 2 ?
C28 N27 Ru1 N27 -41.0(5) . . . 2 ?
C32 N27 Ru1 N29 95.0(6) . . . 2 ?
C28 N27 Ru1 N29 -83.3(5) . . . 2 ?
C32 N27 Ru1 N29 -179.6(6) . . . . ?
C28 N27 Ru1 N29 2.1(5) . . . . ?
C54 N29 Ru1 N28 150.1(14) . . . . ?
C50 N29 Ru1 N28 -33.2(18) . . . . ?
C54 N29 Ru1 N28 90.0(6) . . . 2 ?
C50 N29 Ru1 N28 -93.3(5) . . . 2 ?
C54 N29 Ru1 N27 -179.8(6) . . . . ?
C50 N29 Ru1 N27 -3.1(4) . . . . ?
C54 N29 Ru1 N27 -5.7(6) . . . 2 ?
C50 N29 Ru1 N27 171.0(5) . . . 2 ?
C54 N29 Ru1 N29 -83.6(6) . . . 2 ?
C50 N29 Ru1 N29 93.1(5) . . . 2 ?
C16 C15 Ir2 C14 88.0(8) . . . . ?
C20 C15 Ir2 C14 -93.4(6) . . . . ?
C16 C15 Ir2 N3 8.6(8) . . . . ?
C20 C15 Ir2 N3 -172.7(6) . . . . ?
C16 C15 Ir2 N26 -178.1(8) . . . . ?
C20 C15 Ir2 N26 0.5(5) . . . . ?
C16 C15 Ir2 C1 -86.2(8) . . . . ?
C20 C15 Ir2 C1 92.5(6) . . . . ?
C16 C15 Ir2 C2 -171(4) . . . . ?
C20 C15 Ir2 C2 8(5) . . . . ?
C9 C14 Ir2 C15 -91.4(6) . . . . ?
C13 C14 Ir2 C15 85.5(8) . . . . ?
C9 C14 Ir2 N3 2.7(6) . . . . ?
C13 C14 Ir2 N3 179.5(8) . . . . ?
C9 C14 Ir2 N26 -171.2(6) . . . . ?
C13 C14 Ir2 N26 5.7(8) . . . . ?
C9 C14 Ir2 C1 -33(3) . . . . ?
C13 C14 Ir2 C1 144(2) . . . . ?
C9 C14 Ir2 C2 92.3(6) . . . . ?
C13 C14 Ir2 C2 -90.8(8) . . . . ?
C4 N3 Ir2 C15 -93.7(6) . . . . ?
C8 N3 Ir2 C15 83.6(6) . . . . ?
C4 N3 Ir2 C14 -179.9(7) . . . . ?
C8 N3 Ir2 C14 -2.6(6) . . . . ?
C4 N3 Ir2 N26 -138.7(13) . . . . ?
C8 N3 Ir2 N26 38.6(17) . . . . ?
C4 N3 Ir2 C1 -4.0(6) . . . . ?
C8 N3 Ir2 C1 173.3(6) . . . . ?
C4 N3 Ir2 C2 86.3(6) . . . . ?
C8 N3 Ir2 C2 -96.4(6) . . . . ?
C25 N26 Ir2 C15 -177.4(7) . . . . ?
C21 N26 Ir2 C15 -1.7(6) . . . . ?
C25 N26 Ir2 C14 -91.2(7) . . . . ?
C21 N26 Ir2 C14 84.6(6) . . . . ?
C25 N26 Ir2 N3 -131.6(14) . . . . ?
C21 N26 Ir2 N3 44.1(17) . . . . ?
C25 N26 Ir2 C1 93.4(7) . . . . ?
C21 N26 Ir2 C1 -90.8(6) . . . . ?
C25 N26 Ir2 C2 3.0(7) . . . . ?
C21 N26 Ir2 C2 178.8(6) . . . . ?
N1 C1 Ir2 C15 42(11) . . . . ?
N1 C1 Ir2 C14 -16(12) . . . . ?
N1 C1 Ir2 N3 -51(11) . . . . ?
N1 C1 Ir2 N26 122(11) . . . . ?
N1 C1 Ir2 C2 -142(11) . . . . ?
N2 C2 Ir2 C15 104(14) . . . . ?
N2 C2 Ir2 C14 -155(14) . . . . ?
N2 C2 Ir2 N3 -75(15) . . . . ?
N2 C2 Ir2 N26 111(14) . . . . ?
N2 C2 Ir2 C1 20(15) . . . . ?
C74 C73 C74 C73 0.000(5) 5_655 . . 5_655 ?
C74 C73 C74 O72 109(3) 5_655 . . . ?
C74 C73 C74 C75 -142(3) 5_655 . . . ?
C74 C74 O72 C71 99(3) 5_655 . . . ?
C73 C74 O72 C71 -173(2) 5_655 . . . ?
C75 C74 O72 C71 -46(3) . . . . ?
C73 C74 O72 C71 49(3) . . . . ?

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 962675'