# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aaa
_database_code_depnum_ccdc_archive 'CCDC 1043904'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C54 H34 Cl8 F12 Ir2 N12 P2'
_chemical_formula_sum            'C54 H34 Cl8 F12 Ir2 N12 P2'
_chemical_formula_weight         1808.87

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   15.504(3)
_cell_length_b                   16.732(3)
_cell_length_c                   17.196(3)
_cell_angle_alpha                82.46(3)
_cell_angle_beta                 65.65(3)
_cell_angle_gamma                68.98(3)
_cell_volume                     3792.6(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1740
_exptl_absorpt_coefficient_mu    3.899
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4357
_exptl_absorpt_correction_T_max  0.5218
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            21792
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.1362
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         25.03
_reflns_number_total             13363
_reflns_number_gt                6631
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1198P)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_number_reflns         13363
_refine_ls_number_parameters     567
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.2199
_refine_ls_wR_factor_gt          0.1928
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_restrained_S_all      0.901
_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
Ir1 Ir 0.77282(4) 0.74302(4) 0.46004(4) 0.0509(2) Uani 1 1 d . . .
Ir2 Ir 0.70742(4) 0.41445(4) 0.15178(4) 0.0519(2) Uani 1 1 d . . .
Cl1 Cl 0.8465(3) 0.4007(3) 0.5893(3) 0.0833(13) Uani 1 1 d . . .
Cl2 Cl 1.0988(4) 0.4571(3) 0.2838(3) 0.1129(19) Uani 1 1 d . . .
Cl3 Cl 1.0581(5) 0.7977(4) 0.5601(5) 0.139(3) Uani 1 1 d . . .
Cl4 Cl 0.7106(6) 0.7862(5) 0.8003(4) 0.149(3) Uani 1 1 d . . .
Cl5 Cl 0.6700(4) 0.3473(4) -0.1503(3) 0.1048(18) Uani 1 1 d . . .
Cl6 Cl 0.3461(3) 0.4234(4) 0.1410(3) 0.0981(16) Uani 1 1 d . . .
Cl7 Cl 0.5004(5) 0.7777(4) 0.1747(5) 0.154(3) Uani 1 1 d . . .
Cl8 Cl 0.8559(6) 0.6493(4) -0.0811(4) 0.145(3) Uani 1 1 d . . .
N1 N 0.7091(8) 0.7234(8) 0.3810(7) 0.055(3) Uani 1 1 d . . .
N3 N 0.7696(10) 0.4155(8) 0.2438(8) 0.057(3) Uani 1 1 d . . .
C1 C 0.7292(6) 0.6466(5) 0.3422(6) 0.054(4) Uani 1 1 d G . .
C2 C 0.6959(6) 0.5852(6) 0.3968(4) 0.048(3) Uani 1 1 d G . .
H2 H 0.6611 0.5970 0.4551 0.057 Uiso 1 1 calc R . .
C3 C 0.7146(7) 0.5061(5) 0.3643(5) 0.058(4) Uani 1 1 d G . .
H3 H 0.6923 0.4651 0.4008 0.070 Uiso 1 1 calc R . .
C4 C 0.7665(7) 0.4885(5) 0.2771(6) 0.051(4) Uani 1 1 d G . .
C5 C 0.7998(6) 0.5499(6) 0.2225(4) 0.063(4) Uani 1 1 d G . .
H5 H 0.8346 0.5381 0.1642 0.076 Uiso 1 1 calc R . .
C6 C 0.7812(6) 0.6290(6) 0.2550(5) 0.060(4) Uani 1 1 d G . .
H6 H 0.8035 0.6700 0.2185 0.072 Uiso 1 1 calc R . .
C7 C 0.6531(12) 0.7985(11) 0.3527(9) 0.071(5) Uani 1 1 d . . .
H7 H 0.6232 0.7983 0.3157 0.085 Uiso 1 1 calc R . .
N2 N 0.6929(6) 0.8691(5) 0.4402(6) 0.071(4) Uani 1 1 d G . .
C8 C 0.6467(7) 0.8728(5) 0.3851(6) 0.064(4) Uani 1 1 d G . .
C9 C 0.5959(8) 0.9516(7) 0.3599(7) 0.081(5) Uani 1 1 d GU . .
H9 H 0.5650 0.9541 0.3230 0.097 Uiso 1 1 calc R . .
C10 C 0.5914(8) 1.0268(5) 0.3900(8) 0.106(6) Uani 1 1 d GU . .
H10 H 0.5575 1.0795 0.3732 0.127 Uiso 1 1 calc R . .
C11 C 0.6377(9) 1.0231(5) 0.4452(8) 0.087(6) Uani 1 1 d G . .
H11 H 0.6347 1.0734 0.4653 0.105 Uiso 1 1 calc R . .
C12 C 0.6884(7) 0.9443(7) 0.4703(6) 0.090(6) Uani 1 1 d G . .
H12 H 0.7193 0.9418 0.5072 0.108 Uiso 1 1 calc R . .
C13 C 0.7978(11) 0.3466(13) 0.2682(13) 0.087(6) Uani 1 1 d . . .
H13 H 0.8263 0.3427 0.3073 0.105 Uiso 1 1 calc R . .
N4 N 0.7534(5) 0.2836(4) 0.1880(5) 0.066(4) Uani 1 1 d G . .
C14 C 0.7959(4) 0.2662(4) 0.2481(4) 0.078(5) Uani 1 1 d G . .
C15 C 0.8304(6) 0.1825(4) 0.2735(5) 0.084(5) Uani 1 1 d GU . .
H15 H 0.8588 0.1709 0.3137 0.101 Uiso 1 1 calc R . .
C16 C 0.8223(6) 0.1163(4) 0.2389(6) 0.102(6) Uani 1 1 d GU . .
H16 H 0.8454 0.0603 0.2559 0.123 Uiso 1 1 calc R . .
C17 C 0.7798(5) 0.1338(4) 0.1788(5) 0.085(5) Uani 1 1 d GU . .
H17 H 0.7744 0.0895 0.1556 0.102 Uiso 1 1 calc R . .
C18 C 0.7454(6) 0.2174(4) 0.1533(5) 0.073(5) Uani 1 1 d G . .
H18 H 0.7169 0.2291 0.1131 0.088 Uiso 1 1 calc R . .
N5 N 0.8950(5) 0.7347(4) 0.3560(5) 0.070(4) Uani 1 1 d G . .
N6 N 0.9646(5) 0.6501(4) 0.3348(4) 0.059(3) Uani 1 1 d G . .
C19 C 1.0486(5) 0.6535(4) 0.2596(5) 0.080(5) Uani 1 1 d G . .
H19 H 1.1052 0.6071 0.2318 0.096 Uiso 1 1 calc R . .
C20 C 1.0309(7) 0.7403(5) 0.2344(5) 0.103(6) Uani 1 1 d GU . .
H20 H 1.0740 0.7606 0.1871 0.124 Uiso 1 1 calc R . .
C21 C 0.9360(6) 0.7904(4) 0.2940(6) 0.077(5) Uani 1 1 d G . .
H21 H 0.9060 0.8494 0.2926 0.092 Uiso 1 1 calc R . .
C22 C 0.9389(4) 0.5873(4) 0.3879(4) 0.055(4) Uani 1 1 d G . .
C23 C 0.8532(4) 0.6165(3) 0.4621(3) 0.059(4) Uani 1 1 d G . .
C24 C 0.8239(4) 0.5591(3) 0.5248(3) 0.050(4) Uani 1 1 d G . .
H24 H 0.7665 0.5787 0.5745 0.060 Uiso 1 1 calc R . .
C25 C 0.8802(5) 0.4723(3) 0.5134(5) 0.057(4) Uani 1 1 d GU . .
C26 C 0.9659(5) 0.4430(4) 0.4392(5) 0.070(5) Uani 1 1 d G . .
H26 H 1.0035 0.3850 0.4315 0.083 Uiso 1 1 calc R . .
C27 C 0.9952(4) 0.5005(5) 0.3764(4) 0.061(4) Uani 1 1 d G . .
N7 N 0.6586(4) 0.7479(3) 0.5708(4) 0.054(3) Uani 1 1 d G . .
N8 N 0.6708(5) 0.7549(4) 0.6468(4) 0.067(4) Uani 1 1 d G . .
C28 C 0.5822(5) 0.7521(5) 0.7173(4) 0.095(6) Uani 1 1 d GU . .
H28 H 0.5701 0.7554 0.7746 0.114 Uiso 1 1 calc R . .
C29 C 0.5153(4) 0.7433(5) 0.6848(5) 0.101(6) Uani 1 1 d GU . .
H29 H 0.4517 0.7399 0.7172 0.121 Uiso 1 1 calc R . .
C30 C 0.5625(4) 0.7407(4) 0.5943(5) 0.056(4) Uani 1 1 d G . .
H30 H 0.5353 0.7353 0.5570 0.067 Uiso 1 1 calc R . .
C31 C 0.7581(5) 0.7703(5) 0.6275(4) 0.059(4) Uani 1 1 d G . .
C32 C 0.8236(5) 0.7697(4) 0.5427(4) 0.057(4) Uani 1 1 d GU . .
C33 C 0.9156(5) 0.7795(5) 0.5229(5) 0.066(4) Uani 1 1 d G . .
H33 H 0.9594 0.7791 0.4662 0.080 Uiso 1 1 calc R . .
C34 C 0.9421(5) 0.7900(5) 0.5879(5) 0.085(5) Uani 1 1 d GU . .
C35 C 0.8767(6) 0.7906(5) 0.6727(5) 0.087(5) Uani 1 1 d GU . .
H35 H 0.8944 0.7976 0.7162 0.105 Uiso 1 1 calc R . .
C36 C 0.7846(6) 0.7808(6) 0.6925(4) 0.092(6) Uani 1 1 d GU . .
N9 N 0.5669(5) 0.4391(4) 0.2412(4) 0.053(3) Uani 1 1 d G . .
N10 N 0.4923(5) 0.4475(5) 0.2102(4) 0.067(3) Uani 1 1 d G . .
C37 C 0.3966(5) 0.4831(5) 0.2770(5) 0.074(5) Uani 1 1 d GU . .
H37 H 0.3347 0.4954 0.2739 0.089 Uiso 1 1 calc R . .
C38 C 0.4121(5) 0.4968(5) 0.3493(4) 0.073(5) Uani 1 1 d G . .
H38 H 0.3620 0.5196 0.4019 0.088 Uiso 1 1 calc R . .
C39 C 0.5173(5) 0.4696(4) 0.3272(4) 0.085(5) Uani 1 1 d GU . .
H39 H 0.5483 0.4714 0.3628 0.102 Uiso 1 1 calc R . .
C40 C 0.5308(4) 0.4210(5) 0.1268(4) 0.059(4) Uani 1 1 d G . .
C41 C 0.6333(4) 0.4047(4) 0.0811(3) 0.059(4) Uani 1 1 d G . .
C42 C 0.6779(4) 0.3787(4) -0.0041(4) 0.067(4) Uani 1 1 d G . .
H42 H 0.7464 0.3677 -0.0347 0.081 Uiso 1 1 calc R . .
C43 C 0.6200(5) 0.3690(6) -0.0437(4) 0.084(5) Uani 1 1 d G . .
C44 C 0.5175(5) 0.3853(6) 0.0020(5) 0.069(5) Uani 1 1 d G . .
H44 H 0.4787 0.3788 -0.0245 0.083 Uiso 1 1 calc R . .
C45 C 0.4729(4) 0.4113(5) 0.0872(5) 0.069(5) Uani 1 1 d G . .
N11 N 0.8360(5) 0.4001(5) 0.0542(4) 0.072(4) Uani 1 1 d G . .
N12 N 0.8417(5) 0.4756(5) 0.0070(5) 0.062(3) Uani 1 1 d G . .
C46 C 0.9362(5) 0.4546(7) -0.0635(5) 0.105(6) Uani 1 1 d GU . .
H46 H 0.9595 0.4922 -0.1048 0.126 Uiso 1 1 calc R . .
C47 C 0.9889(4) 0.3660(7) -0.0598(6) 0.130(8) Uani 1 1 d GU . .
H47 H 1.0527 0.3354 -0.0983 0.157 Uiso 1 1 calc R . .
C48 C 0.9270(4) 0.3323(5) 0.0129(6) 0.093(6) Uani 1 1 d GU . .
H48 H 0.9431 0.2758 0.0304 0.112 Uiso 1 1 calc R . .
C49 C 0.7671(7) 0.5480(6) 0.0410(7) 0.079(2) Uani 1 1 d GU . .
C50 C 0.6892(9) 0.5374(6) 0.1148(7) 0.079(2) Uani 1 1 d GU . .
C51 C 0.6054(7) 0.6079(8) 0.1550(6) 0.079(2) Uani 1 1 d GU . .
H51 H 0.5533 0.6008 0.2045 0.095 Uiso 1 1 calc R . .
C52 C 0.5995(7) 0.6890(6) 0.1215(7) 0.079(2) Uani 1 1 d GU . .
C53 C 0.6774(9) 0.6996(6) 0.0476(7) 0.079(2) Uani 1 1 d GU . .
H53 H 0.6734 0.7539 0.0251 0.095 Uiso 1 1 calc R . .
C54 C 0.7612(7) 0.6291(8) 0.0074(6) 0.079(2) Uani 1 1 d GU . .
P1 P 0.3831(4) 0.7153(4) 0.4820(4) 0.0901(15) Uiso 1 1 d D . .
F9 F 0.3913(14) 0.7089(13) 0.3973(11) 0.228(8) Uiso 1 1 d D . .
F10 F 0.3791(14) 0.7155(13) 0.5739(11) 0.218(8) Uiso 1 1 d D . .
F11 F 0.4654(11) 0.7576(10) 0.4499(9) 0.165(6) Uiso 1 1 d D . .
F12 F 0.3087(14) 0.8001(12) 0.5030(12) 0.216(8) Uiso 1 1 d D . .
F13 F 0.2989(11) 0.6745(10) 0.5177(10) 0.168(6) Uiso 1 1 d D . .
F14 F 0.4704(16) 0.6250(13) 0.4800(14) 0.271(10) Uiso 1 1 d D . .
P2 P 0.7870(8) 0.8865(7) 0.1115(7) 0.175(4) Uiso 1 1 d D . .
F15 F 0.8034(15) 0.9152(13) 0.1831(12) 0.229(8) Uiso 1 1 d D . .
F16 F 0.7582(18) 0.8700(16) 0.0431(15) 0.301(12) Uiso 1 1 d D . .
F17 F 0.9054(14) 0.8487(16) 0.0730(14) 0.283(11) Uiso 1 1 d D . .
F18 F 0.796(2) 0.8069(16) 0.1600(18) 0.359(16) Uiso 1 1 d D . .
F19 F 0.6716(15) 0.9313(17) 0.1595(16) 0.327(14) Uiso 1 1 d D . .
F20 F 0.8062(16) 0.9666(14) 0.0537(14) 0.266(10) Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N5 1.972(8) . ?
Ir1 N7 1.981(6) . ?
Ir1 C23 2.039(5) . ?
Ir1 C32 2.044(5) . ?
Ir1 N2 2.094(7) . ?
Ir1 N1 2.094(11) . ?
Ir2 N11 1.963(7) . ?
Ir2 N9 2.010(6) . ?
Ir2 C50 2.026(8) . ?
Ir2 C41 2.040(5) . ?
Ir2 N4 2.139(7) . ?
Ir2 N3 2.171(11) . ?
Cl1 C25 1.700(8) . ?
Cl2 C27 1.732(7) . ?
Cl3 C34 1.709(8) . ?
Cl4 C36 1.726(9) . ?
Cl5 C43 1.701(8) . ?
Cl6 C45 1.739(7) . ?
Cl7 C52 1.720(10) . ?
Cl8 C54 1.722(10) . ?
N1 C1 1.399(12) . ?
N1 C7 1.41(2) . ?
N3 C13 1.17(2) . ?
N3 C4 1.394(13) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.381(16) . ?
C7 H7 0.9300 . ?
N2 C8 1.3900 . ?
N2 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.445(18) . ?
C13 H13 0.9300 . ?
N4 C14 1.3900 . ?
N4 C18 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
N5 N6 1.4200 . ?
N5 C21 1.4200 . ?
N6 C22 1.359(9) . ?
N6 C19 1.4200 . ?
C19 C20 1.4200 . ?
C19 H19 0.9300 . ?
C20 C21 1.4200 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
N7 N8 1.4200 . ?
N7 C30 1.4200 . ?
N8 C31 1.366(9) . ?
N8 C28 1.4200 . ?
C28 C29 1.4200 . ?
C28 H28 0.9300 . ?
C29 C30 1.4200 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C35 H35 0.9300 . ?
N9 N10 1.4200 . ?
N9 C39 1.4200 . ?
N10 C40 1.371(9) . ?
N10 C37 1.4200 . ?
C37 C38 1.4200 . ?
C37 H37 0.9300 . ?
C38 C39 1.4200 . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9300 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
N11 N12 1.4200 . ?
N11 C48 1.4200 . ?
N12 C49 1.330(11) . ?
N12 C46 1.4200 . ?
C46 C47 1.4200 . ?
C46 H46 0.9300 . ?
C47 C48 1.4200 . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C51 H51 0.9300 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C53 H53 0.9300 . ?
P1 F9 1.425(16) . ?
P1 F12 1.446(18) . ?
P1 F11 1.549(14) . ?
P1 F13 1.554(14) . ?
P1 F10 1.556(17) . ?
P1 F14 1.620(19) . ?
P2 F18 1.47(2) . ?
P2 F16 1.506(19) . ?
P2 F15 1.521(17) . ?
P2 F19 1.557(18) . ?
P2 F17 1.576(17) . ?
P2 F20 1.60(2) . ?

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
N5 Ir1 N7 174.5(3) . . ?
N5 Ir1 C23 80.0(3) . . ?
N7 Ir1 C23 97.2(2) . . ?
N5 Ir1 C32 96.4(3) . . ?
N7 Ir1 C32 78.7(3) . . ?
C23 Ir1 C32 89.5(2) . . ?
N5 Ir1 N2 95.2(3) . . ?
N7 Ir1 N2 88.0(3) . . ?
C23 Ir1 N2 171.7(3) . . ?
C32 Ir1 N2 97.9(3) . . ?
N5 Ir1 N1 87.2(4) . . ?
N7 Ir1 N1 97.8(4) . . ?
C23 Ir1 N1 94.3(4) . . ?
C32 Ir1 N1 175.2(4) . . ?
N2 Ir1 N1 78.6(4) . . ?
N11 Ir2 N9 172.2(3) . . ?
N11 Ir2 C50 79.2(4) . . ?
N9 Ir2 C50 95.5(4) . . ?
N11 Ir2 C41 95.2(2) . . ?
N9 Ir2 C41 78.9(2) . . ?
C50 Ir2 C41 89.2(4) . . ?
N11 Ir2 N4 93.3(3) . . ?
N9 Ir2 N4 92.6(3) . . ?
C50 Ir2 N4 169.5(4) . . ?
C41 Ir2 N4 98.9(2) . . ?
N11 Ir2 N3 93.1(4) . . ?
N9 Ir2 N3 93.3(4) . . ?
C50 Ir2 N3 97.1(5) . . ?
C41 Ir2 N3 170.4(4) . . ?
N4 Ir2 N3 75.7(4) . . ?
C1 N1 C7 116.3(11) . . ?
C1 N1 Ir1 127.8(9) . . ?
C7 N1 Ir1 115.0(9) . . ?
C13 N3 C4 123.7(13) . . ?
C13 N3 Ir2 110.4(12) . . ?
C4 N3 Ir2 125.5(8) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 N1 115.9(8) . . ?
C6 C1 N1 124.1(8) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 N3 120.0(8) . . ?
C3 C4 N3 119.1(8) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 N1 113.7(13) . . ?
C8 C7 H7 123.2 . . ?
N1 C7 H7 123.2 . . ?
C8 N2 C12 120.0 . . ?
C8 N2 Ir1 112.0(5) . . ?
C12 N2 Ir1 127.8(5) . . ?
C7 C8 N2 120.6(10) . . ?
C7 C8 C9 119.4(10) . . ?
N2 C8 C9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 N2 120.0 . . ?
C11 C12 H12 120.0 . . ?
N2 C12 H12 120.0 . . ?
N3 C13 C14 131.0(17) . . ?
N3 C13 H13 114.5 . . ?
C14 C13 H13 114.5 . . ?
C14 N4 C18 120.0 . . ?
C14 N4 Ir2 116.21(16) . . ?
C18 N4 Ir2 123.77(16) . . ?
N4 C14 C15 120.0 . . ?
N4 C14 C13 106.6(9) . . ?
C15 C14 C13 133.3(9) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 N4 120.0 . . ?
C17 C18 H18 120.0 . . ?
N4 C18 H18 120.0 . . ?
N6 N5 C21 108.0 . . ?
N6 N5 Ir1 113.9(3) . . ?
C21 N5 Ir1 138.1(3) . . ?
C22 N6 N5 116.7(5) . . ?
C22 N6 C19 135.3(5) . . ?
N5 N6 C19 108.0 . . ?
C20 C19 N6 108.0 . . ?
C20 C19 H19 126.0 . . ?
N6 C19 H19 126.0 . . ?
C21 C20 C19 108.0 . . ?
C21 C20 H20 126.0 . . ?
C19 C20 H20 126.0 . . ?
C20 C21 N5 108.0 . . ?
C20 C21 H21 126.0 . . ?
N5 C21 H21 126.0 . . ?
N6 C22 C23 114.5(4) . . ?
N6 C22 C27 125.3(4) . . ?
C23 C22 C27 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 Ir1 125.99(16) . . ?
C22 C23 Ir1 113.61(16) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 Cl1 119.0(3) . . ?
C24 C25 Cl1 121.0(3) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 Cl2 116.5(4) . . ?
C22 C27 Cl2 123.4(4) . . ?
N8 N7 C30 108.0 . . ?
N8 N7 Ir1 118.2(3) . . ?
C30 N7 Ir1 133.6(3) . . ?
C31 N8 N7 110.2(5) . . ?
C31 N8 C28 141.4(4) . . ?
N7 N8 C28 108.0 . . ?
C29 C28 N8 108.0 . . ?
C29 C28 H28 126.0 . . ?
N8 C28 H28 126.0 . . ?
C28 C29 C30 108.0 . . ?
C28 C29 H29 126.0 . . ?
C30 C29 H29 126.0 . . ?
C29 C30 N7 108.0 . . ?
C29 C30 H30 126.0 . . ?
N7 C30 H30 126.0 . . ?
N8 C31 C32 119.8(4) . . ?
N8 C31 C36 120.1(4) . . ?
C32 C31 C36 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 Ir1 127.36(19) . . ?
C31 C32 Ir1 112.43(19) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 Cl3 121.9(4) . . ?
C33 C34 Cl3 118.1(4) . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 Cl4 114.3(3) . . ?
C31 C36 Cl4 125.7(3) . . ?
N10 N9 C39 108.0 . . ?
N10 N9 Ir2 115.3(2) . . ?
C39 N9 Ir2 134.91(17) . . ?
C40 N10 C37 138.2(4) . . ?
C40 N10 N9 113.8(4) . . ?
C37 N10 N9 108.0 . . ?
C38 C37 N10 108.0 . . ?
C38 C37 H37 126.0 . . ?
N10 C37 H37 126.0 . . ?
C37 C38 C39 108.0 . . ?
C37 C38 H38 126.0 . . ?
C39 C38 H38 126.0 . . ?
C38 C39 N9 108.0 . . ?
C38 C39 H39 126.0 . . ?
N9 C39 H39 126.0 . . ?
N10 C40 C41 116.4(4) . . ?
N10 C40 C45 123.6(4) . . ?
C41 C40 C45 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 Ir2 114.39(19) . . ?
C42 C41 Ir2 125.5(2) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 Cl5 118.8(3) . . ?
C42 C43 Cl5 120.9(3) . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C40 120.0 . . ?
C44 C45 Cl6 116.7(4) . . ?
C40 C45 Cl6 123.2(4) . . ?
N12 N11 C48 108.0 . . ?
N12 N11 Ir2 114.4(3) . . ?
C48 N11 Ir2 137.6(3) . . ?
C49 N12 N11 116.6(7) . . ?
C49 N12 C46 135.0(7) . . ?
N11 N12 C46 108.0 . . ?
C47 C46 N12 108.0 . . ?
C47 C46 H46 126.0 . . ?
N12 C46 H46 126.0 . . ?
C48 C47 C46 108.0 . . ?
C48 C47 H47 126.0 . . ?
C46 C47 H47 126.0 . . ?
C47 C48 N11 108.0 . . ?
C47 C48 H48 126.0 . . ?
N11 C48 H48 126.0 . . ?
N12 C49 C50 114.4(9) . . ?
N12 C49 C54 125.5(9) . . ?
C50 C49 C54 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 Ir2 125.2(7) . . ?
C49 C50 Ir2 114.7(7) . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 Cl7 119.4(8) . . ?
C51 C52 Cl7 120.4(8) . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 Cl8 116.5(8) . . ?
C49 C54 Cl8 123.4(8) . . ?
F9 P1 F12 97.8(11) . . ?
F9 P1 F11 91.3(10) . . ?
F12 P1 F11 88.2(10) . . ?
F9 P1 F13 90.7(10) . . ?
F12 P1 F13 90.7(10) . . ?
F11 P1 F13 177.8(9) . . ?
F9 P1 F10 175.9(12) . . ?
F12 P1 F10 86.3(10) . . ?
F11 P1 F10 89.3(9) . . ?
F13 P1 F10 88.7(9) . . ?
F9 P1 F14 96.5(11) . . ?
F12 P1 F14 165.2(11) . . ?
F11 P1 F14 87.5(9) . . ?
F13 P1 F14 93.2(10) . . ?
F10 P1 F14 79.5(10) . . ?
F18 P2 F16 103.8(15) . . ?
F18 P2 F15 81.7(13) . . ?
F16 P2 F15 171.7(14) . . ?
F18 P2 F19 97.6(14) . . ?
F16 P2 F19 84.0(12) . . ?
F15 P2 F19 89.2(12) . . ?
F18 P2 F17 83.0(13) . . ?
F16 P2 F17 104.4(13) . . ?
F15 P2 F17 82.2(11) . . ?
F19 P2 F17 171.2(15) . . ?
F18 P2 F20 165.6(15) . . ?
F16 P2 F20 83.0(12) . . ?
F15 P2 F20 93.1(12) . . ?
F19 P2 F20 95.7(13) . . ?
F17 P2 F20 83.1(11) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.198
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sad
_database_code_depnum_ccdc_archive 'CCDC 1043944'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C64 H51 Cl10 Ir2 N16 O8.50'
_chemical_formula_sum            'C64 H51 Cl10 Ir2 N16 O8.50'
_chemical_formula_weight         1919.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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

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

_cell_length_a                   16.263(3)
_cell_length_b                   16.337(3)
_cell_length_c                   17.180(3)
_cell_angle_alpha                99.21(3)
_cell_angle_beta                 117.64(3)
_cell_angle_gamma                103.45(3)
_cell_volume                     3737.7(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1878
_exptl_absorpt_coefficient_mu    3.978
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4714
_exptl_absorpt_correction_T_max  0.6012
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            21337
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         24.96
_reflns_number_total             13073
_reflns_number_gt                8819
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0961P)²+10.0892P] 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         13073
_refine_ls_number_parameters     875
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1761
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.021
_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
Ir1 Ir 0.78004(3) 0.41853(3) 0.59868(3) 0.02184(14) Uani 1 1 d . . .
Ir2 Ir 0.67045(3) 0.02555(3) 0.85599(3) 0.02216(14) Uani 1 1 d . . .
Cl1 Cl 1.1020(2) 0.6958(2) 0.6381(2) 0.0421(8) Uani 1 1 d . . .
Cl2 Cl 0.8129(2) 0.4859(2) 0.2998(2) 0.0422(8) Uani 1 1 d . . .
Cl3 Cl 0.8989(3) 0.1380(2) 0.4860(3) 0.0519(10) Uani 1 1 d . . .
Cl4 Cl 1.1311(3) 0.3660(3) 0.8288(3) 0.0665(12) Uani 1 1 d . . .
Cl5 Cl 0.6447(3) -0.0717(2) 1.1533(2) 0.0425(8) Uani 1 1 d . . .
Cl6 Cl 0.3156(2) -0.1729(2) 0.8223(2) 0.0450(8) Uani 1 1 d . . .
Cl7 Cl 0.4809(4) 0.2842(3) 0.8033(3) 0.0811(15) Uani 1 1 d . . .
Cl8 Cl 0.8113(3) 0.3520(2) 1.1243(3) 0.0664(12) Uani 1 1 d . . .
N1 N 0.6897(6) 0.3625(6) 0.4598(6) 0.023(2) Uani 1 1 d . . .
N2 N 0.7215(7) 0.3924(6) 0.4082(6) 0.025(2) Uani 1 1 d . . .
N3 N 0.8816(7) 0.4738(6) 0.7341(6) 0.026(2) Uani 1 1 d . . .
N4 N 0.9568(7) 0.4410(6) 0.7696(6) 0.027(2) Uani 1 1 d . . .
N5 N 0.6887(7) 0.4953(5) 0.5958(6) 0.025(2) Uani 1 1 d . . .
N6 N 0.6914(7) 0.3506(6) 0.6452(6) 0.025(2) Uani 1 1 d . . .
N7 N 0.7125(7) -0.0835(6) 0.8249(6) 0.026(2) Uani 1 1 d . . .
N8 N 0.7363(7) 0.0621(6) 0.7759(6) 0.026(2) Uani 1 1 d . . .
N9 N 0.5313(7) -0.0318(6) 0.7466(6) 0.024(2) Uani 1 1 d . . .
N10 N 0.4601(7) -0.0688(6) 0.7652(6) 0.027(2) Uani 1 1 d . . .
N11 N 0.7967(7) 0.0864(7) 0.9772(7) 0.037(3) Uani 1 1 d . . .
N12 N 0.8039(8) 0.1650(7) 1.0293(7) 0.038(3) Uani 1 1 d . . .
C1 C 0.6017(8) 0.2946(8) 0.4041(8) 0.033(3) Uani 1 1 d . . .
H1 H 0.5641 0.2597 0.4221 0.039 Uiso 1 1 calc R . .
C2 C 0.5790(9) 0.2881(8) 0.3114(9) 0.037(3) Uani 1 1 d . . .
H2 H 0.5220 0.2495 0.2570 0.044 Uiso 1 1 calc R . .
C3 C 0.6533(10) 0.3462(9) 0.3185(8) 0.043(4) Uani 1 1 d . . .
H3 H 0.6590 0.3551 0.2688 0.052 Uiso 1 1 calc R . .
C4 C 0.8139(8) 0.4676(7) 0.4554(7) 0.023(2) Uani 1 1 d . . .
C5 C 0.8553(8) 0.4890(7) 0.5547(8) 0.028(3) Uani 1 1 d . . .
C6 C 0.9458(8) 0.5623(7) 0.6066(8) 0.024(3) Uani 1 1 d . . .
H6 H 0.9764 0.5809 0.6706 0.029 Uiso 1 1 calc R . .
C7 C 0.9905(9) 0.6072(7) 0.5675(8) 0.031(3) Uani 1 1 d . . .
C8 C 0.9491(9) 0.5818(7) 0.4731(8) 0.029(3) Uani 1 1 d . . .
H8 H 0.9806 0.6108 0.4466 0.035 Uiso 1 1 calc R . .
C9 C 0.8597(9) 0.5122(8) 0.4185(7) 0.026(3) Uani 1 1 d . . .
C10 C 0.8935(9) 0.5312(8) 0.8064(8) 0.036(3) Uani 1 1 d . . .
H10 H 0.8524 0.5636 0.8028 0.044 Uiso 1 1 calc R . .
C11 C 0.9736(10) 0.5358(9) 0.8860(9) 0.047(4) Uani 1 1 d . . .
H11 H 0.9975 0.5717 0.9451 0.056 Uiso 1 1 calc R . .
C12 C 1.0123(10) 0.4775(9) 0.8624(8) 0.043(4) Uani 1 1 d . . .
H12 H 1.0668 0.4652 0.9028 0.052 Uiso 1 1 calc R . .
C13 C 0.9504(8) 0.3696(7) 0.7038(8) 0.027(3) Uani 1 1 d . . .
C14 C 1.0204(9) 0.3306(10) 0.7232(9) 0.043(3) Uani 1 1 d . . .
C15 C 1.0034(10) 0.2567(10) 0.6555(10) 0.048(4) Uani 1 1 d . . .
H15 H 1.0481 0.2268 0.6689 0.057 Uiso 1 1 calc R . .
C16 C 0.9186(10) 0.2293(8) 0.5683(9) 0.036(3) Uani 1 1 d . . .
C17 C 0.8520(9) 0.2724(7) 0.5478(8) 0.029(3) Uani 1 1 d . . .
H17 H 0.7967 0.2534 0.4883 0.035 Uiso 1 1 calc R . .
C18 C 0.8650(8) 0.3444(7) 0.6140(7) 0.023(2) Uani 1 1 d . . .
C19 C 0.6871(9) 0.5654(8) 0.5660(9) 0.039(3) Uani 1 1 d . . .
H19 H 0.7249 0.5823 0.5402 0.047 Uiso 1 1 calc R . .
C20 C 0.6295(11) 0.6143(9) 0.5728(10) 0.051(4) Uani 1 1 d . . .
H20 H 0.6305 0.6643 0.5535 0.061 Uiso 1 1 calc R . .
C21 C 0.5706(10) 0.5876(8) 0.6088(9) 0.043(4) Uani 1 1 d . . .
H21 H 0.5318 0.6193 0.6140 0.052 Uiso 1 1 calc R . .
C22 C 0.5711(10) 0.5132(10) 0.6365(9) 0.048(4) Uani 1 1 d . . .
H22 H 0.5322 0.4941 0.6607 0.057 Uiso 1 1 calc R . .
C23 C 0.6301(8) 0.4660(8) 0.6284(7) 0.027(3) Uani 1 1 d . . .
C24 C 0.6371(9) 0.3876(8) 0.6579(8) 0.028(3) Uani 1 1 d . . .
H24 H 0.6026 0.3658 0.6852 0.034 Uiso 1 1 calc R . .
C25 C 0.7055(8) 0.2768(7) 0.6792(8) 0.025(3) Uani 1 1 d . . .
C26 C 0.7505(9) 0.2903(8) 0.7724(8) 0.031(3) Uani 1 1 d . . .
H26 H 0.7717 0.3460 0.8134 0.037 Uiso 1 1 calc R . .
C27 C 0.7634(9) 0.2204(7) 0.8036(8) 0.032(3) Uani 1 1 d . . .
H27 H 0.7945 0.2292 0.8669 0.038 Uiso 1 1 calc R . .
C28 C 0.7317(8) 0.1355(8) 0.7444(8) 0.027(3) Uani 1 1 d . . .
C29 C 0.6920(9) 0.1270(7) 0.6496(8) 0.028(3) Uani 1 1 d . . .
H29 H 0.6734 0.0726 0.6079 0.033 Uiso 1 1 calc R . .
C30 C 0.6806(9) 0.1974(8) 0.6189(8) 0.031(3) Uani 1 1 d . . .
H30 H 0.6558 0.1915 0.5566 0.038 Uiso 1 1 calc R . .
C31 C 0.7676(10) 0.0043(8) 0.7504(8) 0.036(3) Uani 1 1 d . . .
H31 H 0.7959 0.0138 0.7149 0.043 Uiso 1 1 calc R . .
C32 C 0.7589(9) -0.0770(7) 0.7771(8) 0.031(3) Uani 1 1 d . . .
C33 C 0.7954(10) -0.1377(9) 0.7568(9) 0.040(3) Uani 1 1 d . . .
H33 H 0.8280 -0.1292 0.7247 0.048 Uiso 1 1 calc R . .
C34 C 0.7844(10) -0.2108(8) 0.7832(9) 0.040(3) Uani 1 1 d . . .
H34 H 0.8091 -0.2533 0.7693 0.048 Uiso 1 1 calc R . .
C35 C 0.7356(9) -0.2222(8) 0.8313(9) 0.042(3) Uani 1 1 d . . .
H35 H 0.7267 -0.2721 0.8502 0.050 Uiso 1 1 calc R . .
C36 C 0.7003(9) -0.1551(8) 0.8505(9) 0.036(3) Uani 1 1 d . . .
H36 H 0.6673 -0.1616 0.8824 0.044 Uiso 1 1 calc R . .
C37 C 0.4839(9) -0.0316(7) 0.6594(8) 0.028(3) Uani 1 1 d . . .
H37 H 0.5143 -0.0107 0.6285 0.034 Uiso 1 1 calc R . .
C38 C 0.3810(9) -0.0676(8) 0.6210(8) 0.032(3) Uani 1 1 d . . .
H38 H 0.3316 -0.0738 0.5617 0.038 Uiso 1 1 calc R . .
C39 C 0.3678(9) -0.0922(8) 0.6895(8) 0.034(3) Uani 1 1 d . . .
H39 H 0.3078 -0.1193 0.6845 0.041 Uiso 1 1 calc R . .
C40 C 0.4973(8) -0.0719(6) 0.8563(7) 0.021(2) Uani 1 1 d . . .
C41 C 0.6008(8) -0.0267(7) 0.9166(7) 0.019(2) Uani 1 1 d U . .
C42 C 0.6459(9) -0.0262(8) 1.0073(8) 0.035(3) Uani 1 1 d . . .
H42 H 0.7137 0.0032 1.0477 0.042 Uiso 1 1 calc R . .
C43 C 0.5869(10) -0.0711(8) 1.0372(8) 0.030(3) Uani 1 1 d . . .
C44 C 0.4876(9) -0.1126(7) 0.9818(8) 0.026(3) Uani 1 1 d . . .
H44 H 0.4503 -0.1391 1.0048 0.031 Uiso 1 1 calc R . .
C45 C 0.4430(9) -0.1146(7) 0.8908(8) 0.028(3) Uani 1 1 d . . .
C46 C 0.8749(9) 0.0690(10) 1.0296(9) 0.045(4) Uani 1 1 d . . .
H46 H 0.8911 0.0220 1.0100 0.054 Uiso 1 1 calc R . .
C47 C 0.9313(12) 0.1289(12) 1.1182(11) 0.065(5) Uani 1 1 d . . .
H47 H 0.9887 0.1287 1.1680 0.078 Uiso 1 1 calc R . .
C48 C 0.8843(12) 0.1877(12) 1.1161(10) 0.071(5) Uani 1 1 d . . .
H48 H 0.9037 0.2358 1.1658 0.086 Uiso 1 1 calc R . .
C49 C 0.7237(9) 0.1961(8) 0.9823(8) 0.033(3) Uani 1 1 d . . .
C50 C 0.6487(9) 0.1385(7) 0.8924(8) 0.026(3) Uani 1 1 d . . .
C51 C 0.5731(9) 0.1679(7) 0.8370(8) 0.029(3) Uani 1 1 d . . .
H51 H 0.5232 0.1331 0.7771 0.035 Uiso 1 1 calc R . .
C52 C 0.5761(11) 0.2493(8) 0.8746(10) 0.043(4) Uani 1 1 d . . .
C53 C 0.6472(12) 0.3039(9) 0.9615(10) 0.047(4) Uani 1 1 d . . .
H53 H 0.6427 0.3575 0.9835 0.056 Uiso 1 1 calc R . .
C54 C 0.7230(11) 0.2814(8) 1.0153(10) 0.046(4) Uani 1 1 d . . .
Cl9 Cl 0.2745(4) 0.4633(3) 0.0862(3) 0.0717(10) Uani 1 1 d U . .
O1 O 0.2077(9) 0.5125(7) 0.0596(7) 0.0717(10) Uani 1 1 d U . .
O2 O 0.3122(9) 0.4650(8) 0.0258(8) 0.0717(10) Uani 1 1 d U . .
O3 O 0.2141(9) 0.3771(8) 0.0600(7) 0.0717(10) Uani 1 1 d U . .
O4 O 0.3488(9) 0.5157(7) 0.1724(8) 0.0717(10) Uani 1 1 d U . .
Cl10 Cl 0.4039(3) 0.1541(3) 0.4922(3) 0.0566(9) Uani 1 1 d U . .
O5 O 0.2984(8) 0.1301(7) 0.4496(7) 0.0566(9) Uani 1 1 d U A .
O6 O 0.4305(16) 0.0747(14) 0.4800(15) 0.0566(9) Uani 0.50 1 d PU A 1
O7 O 0.4531(16) 0.2221(14) 0.4661(15) 0.0566(9) Uani 0.50 1 d PU A 1
O8 O 0.4626(16) 0.1813(13) 0.5990(14) 0.0566(9) Uani 0.50 1 d PU A 1
O6' O 0.4218(16) 0.0858(14) 0.5257(15) 0.0566(9) Uani 0.50 1 d PU A 2
O7' O 0.4259(16) 0.1625(14) 0.4212(15) 0.0566(9) Uani 0.50 1 d PU A 2
O8' O 0.4448(16) 0.2326(13) 0.5545(14) 0.0566(9) Uani 0.50 1 d PU A 2
N13 N 0.1019(13) 0.2519(11) 0.3279(13) 0.089(5) Uani 1 1 d U . .
C55 C 0.1252(12) 0.2459(10) 0.3997(13) 0.059(4) Uani 1 1 d . . .
C56 C 0.1532(19) 0.2466(17) 0.4850(17) 0.124(8) Uani 1 1 d U . .
H56A H 0.1449 0.2958 0.5155 0.186 Uiso 1 1 calc R . .
H56B H 0.2217 0.2520 0.5176 0.186 Uiso 1 1 calc R . .
H56C H 0.1136 0.1924 0.4842 0.186 Uiso 1 1 calc R . .
N14 N 0.4730(15) 0.2937(13) 0.0944(14) 0.108(6) Uani 1 1 d U . .
C57 C 0.4109(16) 0.2884(11) 0.0248(13) 0.081(6) Uani 1 1 d . . .
C58 C 0.3255(18) 0.2759(16) -0.0597(16) 0.115(8) Uani 1 1 d U . .
H58A H 0.2707 0.2286 -0.0692 0.172 Uiso 1 1 calc R . .
H58B H 0.3369 0.2610 -0.1093 0.172 Uiso 1 1 calc R . .
H58C H 0.3105 0.3294 -0.0583 0.172 Uiso 1 1 calc R . .
N15 N 0.6369(13) 0.5636(14) 0.3471(14) 0.095(6) Uani 1 1 d . . .
C59 C 0.6193(14) 0.5532(13) 0.2778(16) 0.065(5) Uani 1 1 d . . .
C60 C 0.5820(17) 0.5240(13) 0.1771(15) 0.103(8) Uani 1 1 d . . .
H60A H 0.6011 0.4750 0.1629 0.154 Uiso 1 1 calc R . .
H60B H 0.6098 0.5721 0.1608 0.154 Uiso 1 1 calc R . .
H60C H 0.5111 0.5062 0.1426 0.154 Uiso 1 1 calc R . .
N16 N 0.7947(15) 0.8043(14) 0.3014(14) 0.109(6) Uani 1 1 d U . .
C61 C 0.7736(19) 0.8524(14) 0.3372(13) 0.096(8) Uani 1 1 d . . .
C62 C 0.7334(16) 0.9031(13) 0.3803(14) 0.089(6) Uani 1 1 d . . .
H62A H 0.6638 0.8719 0.3523 0.133 Uiso 1 1 calc R . .
H62B H 0.7435 0.9603 0.3714 0.133 Uiso 1 1 calc R . .
H62C H 0.7668 0.9101 0.4452 0.133 Uiso 1 1 calc R . .
O9 O 0.996(2) 0.9298(19) 0.1869(18) 0.109(6) Uani 0.50 1 d PDU C .
C63 C 0.965(3) 0.942(2) 0.250(3) 0.109(6) Uani 0.50 1 d PDU . .
H63A H 0.8930 0.9230 0.2128 0.130 Uiso 0.50 1 calc PR B 1
H63B H 0.9793 0.8993 0.2825 0.130 Uiso 0.50 1 calc PR B 1
C64 C 0.992(6) 1.018(4) 0.317(4) 0.109(6) Uani 0.25 1 d PDU C 1
H64A H 0.9628 1.0052 0.3532 0.163 Uiso 0.25 1 calc PR C 1
H64B H 0.9702 1.0611 0.2890 0.163 Uiso 0.25 1 calc PR C 1
H64C H 1.0631 1.0414 0.3569 0.163 Uiso 0.25 1 calc PR C 1
C64' C 1.026(5) 1.000(5) 0.340(3) 0.109(6) Uani 0.25 1 d PDU C 2
H64D H 1.0841 1.0394 0.3461 0.163 Uiso 0.25 1 calc PR C 2
H64E H 1.0458 0.9665 0.3827 0.163 Uiso 0.25 1 calc PR C 2
H64F H 0.9912 1.0338 0.3547 0.163 Uiso 0.25 1 calc PR C 2
C65 C 0.949(2) 0.864(3) 0.103(2) 0.109(6) Uani 0.50 1 d PDU . .
H65A H 0.8998 0.8188 0.1052 0.130 Uiso 0.50 1 calc PR C 1
H65B H 0.9117 0.8896 0.0577 0.130 Uiso 0.50 1 calc PR C 1
C66 C 0.985(5) 0.817(5) 0.062(4) 0.109(6) Uani 0.25 1 d PDU C 1
H66A H 1.0232 0.7885 0.1027 0.163 Uiso 0.25 1 calc PR C 1
H66B H 1.0266 0.8559 0.0478 0.163 Uiso 0.25 1 calc PR C 1
H66C H 0.9309 0.7724 0.0055 0.163 Uiso 0.25 1 calc PR C 1
C66' C 0.977(6) 0.847(5) 0.041(4) 0.109(6) Uani 0.25 1 d PDU C 2
H66D H 1.0275 0.8991 0.0515 0.163 Uiso 0.25 1 calc PR C 2
H66E H 0.9206 0.8308 -0.0205 0.163 Uiso 0.25 1 calc PR C 2
H66F H 1.0020 0.7993 0.0476 0.163 Uiso 0.25 1 calc PR C 2


_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 C5 1.969(13) . ?
Ir1 C18 1.996(11) . ?
Ir1 N3 2.006(9) . ?
Ir1 N1 2.028(9) . ?
Ir1 N6 2.135(9) . ?
Ir1 N5 2.145(9) . ?
Ir2 N11 1.990(10) . ?
Ir2 C41 2.007(11) . ?
Ir2 N9 2.009(9) . ?
Ir2 C50 2.015(11) . ?
Ir2 N7 2.127(9) . ?
Ir2 N8 2.175(9) . ?
Cl1 C7 1.740(12) . ?
Cl2 C9 1.746(11) . ?
Cl3 C16 1.735(13) . ?
Cl4 C14 1.737(13) . ?
Cl5 C43 1.769(12) . ?
Cl6 C45 1.744(12) . ?
Cl7 C52 1.760(15) . ?
Cl8 C54 1.715(14) . ?
N1 N2 1.318(13) . ?
N1 C1 1.359(14) . ?
N2 C3 1.352(14) . ?
N2 C4 1.456(14) . ?
N3 C10 1.334(15) . ?
N3 N4 1.369(13) . ?
N4 C12 1.349(15) . ?
N4 C13 1.436(15) . ?
N5 C19 1.329(15) . ?
N5 C23 1.349(15) . ?
N6 C24 1.257(14) . ?
N6 C25 1.440(13) . ?
N7 C36 1.319(15) . ?
N7 C32 1.349(15) . ?
N8 C31 1.281(14) . ?
N8 C28 1.395(14) . ?
N9 C37 1.331(13) . ?
N9 N10 1.373(13) . ?
N10 C39 1.361(14) . ?
N10 C40 1.407(13) . ?
N11 C46 1.302(16) . ?
N11 N12 1.390(15) . ?
N12 C48 1.363(17) . ?
N12 C49 1.440(16) . ?
C1 C2 1.436(18) . ?
C1 H1 0.9300 . ?
C2 C3 1.293(19) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C9 1.349(16) . ?
C4 C5 1.456(15) . ?
C5 C6 1.420(15) . ?
C6 C7 1.371(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(16) . ?
C8 C9 1.383(16) . ?
C8 H8 0.9300 . ?
C10 C11 1.357(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.36(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.368(16) . ?
C13 C18 1.422(15) . ?
C14 C15 1.408(19) . ?
C15 C16 1.387(18) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(16) . ?
C17 C18 1.398(16) . ?
C17 H17 0.9300 . ?
C19 C20 1.395(18) . ?
C19 H19 0.9300 . ?
C20 C21 1.39(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.37(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.404(17) . ?
C22 H22 0.9300 . ?
C23 C24 1.460(16) . ?
C24 H24 0.9300 . ?
C25 C30 1.362(16) . ?
C25 C26 1.370(16) . ?
C26 C27 1.356(15) . ?
C26 H26 0.9300 . ?
C27 C28 1.398(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.414(15) . ?
C29 C30 1.355(15) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.472(16) . ?
C31 H31 0.9300 . ?
C32 C33 1.347(17) . ?
C33 C34 1.346(17) . ?
C33 H33 0.9300 . ?
C34 C35 1.392(19) . ?
C34 H34 0.9300 . ?
C35 C36 1.412(17) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.405(16) . ?
C37 H37 0.9300 . ?
C38 C39 1.391(18) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C45 1.397(16) . ?
C40 C41 1.418(15) . ?
C41 C42 1.378(16) . ?
C42 C43 1.405(18) . ?
C42 H42 0.9300 . ?
C43 C44 1.354(17) . ?
C44 C45 1.376(16) . ?
C44 H44 0.9300 . ?
C46 C47 1.39(2) . ?
C46 H46 0.9300 . ?
C47 C48 1.36(2) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.419(16) . ?
C49 C54 1.423(18) . ?
C50 C51 1.408(16) . ?
C51 C52 1.362(17) . ?
C51 H51 0.9300 . ?
C52 C53 1.362(19) . ?
C53 C54 1.33(2) . ?
C53 H53 0.9300 . ?
Cl9 O4 1.356(11) . ?
Cl9 O3 1.376(12) . ?
Cl9 O2 1.431(13) . ?
Cl9 O1 1.449(12) . ?
Cl10 O8' 1.32(2) . ?
Cl10 O6' 1.36(2) . ?
Cl10 O5 1.436(11) . ?
Cl10 O7' 1.44(2) . ?
Cl10 O7 1.47(2) . ?
Cl10 O6 1.47(2) . ?
Cl10 O8 1.55(2) . ?
N13 C55 1.14(2) . ?
C55 C56 1.31(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
N14 C57 1.12(2) . ?
C57 C58 1.41(3) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
N15 C59 1.06(2) . ?
C59 C60 1.49(3) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
N16 C61 1.13(3) . ?
C61 C62 1.47(3) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
O9 C65 1.387(18) . ?
O9 C63 1.404(19) . ?
C63 C64 1.37(2) . ?
C63 C64' 1.39(2) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C64' H64D 0.9600 . ?
C64' H64E 0.9600 . ?
C64' H64F 0.9600 . ?
C65 C66' 1.35(2) . ?
C65 C66 1.36(2) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66' H66D 0.9600 . ?
C66' H66E 0.9600 . ?
C66' H66F 0.9600 . ?

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
C5 Ir1 C18 86.9(4) . . ?
C5 Ir1 N3 96.6(4) . . ?
C18 Ir1 N3 80.0(4) . . ?
C5 Ir1 N1 78.8(4) . . ?
C18 Ir1 N1 95.5(4) . . ?
N3 Ir1 N1 173.8(4) . . ?
C5 Ir1 N6 174.7(4) . . ?
C18 Ir1 N6 98.3(4) . . ?
N3 Ir1 N6 84.0(4) . . ?
N1 Ir1 N6 100.9(4) . . ?
C5 Ir1 N5 98.5(4) . . ?
C18 Ir1 N5 173.4(4) . . ?
N3 Ir1 N5 95.7(4) . . ?
N1 Ir1 N5 89.2(3) . . ?
N6 Ir1 N5 76.2(4) . . ?
N11 Ir2 C41 91.6(4) . . ?
N11 Ir2 N9 169.7(4) . . ?
C41 Ir2 N9 79.8(4) . . ?
N11 Ir2 C50 80.8(5) . . ?
C41 Ir2 C50 87.6(4) . . ?
N9 Ir2 C50 93.0(4) . . ?
N11 Ir2 N7 93.5(4) . . ?
C41 Ir2 N7 97.2(4) . . ?
N9 Ir2 N7 93.3(4) . . ?
C50 Ir2 N7 172.7(4) . . ?
N11 Ir2 N8 94.1(4) . . ?
C41 Ir2 N8 171.4(4) . . ?
N9 Ir2 N8 95.1(4) . . ?
C50 Ir2 N8 99.7(4) . . ?
N7 Ir2 N8 76.1(4) . . ?
N2 N1 C1 108.8(10) . . ?
N2 N1 Ir1 116.9(7) . . ?
C1 N1 Ir1 134.1(9) . . ?
N1 N2 C3 108.6(10) . . ?
N1 N2 C4 117.1(9) . . ?
C3 N2 C4 134.1(11) . . ?
C10 N3 N4 105.7(9) . . ?
C10 N3 Ir1 137.3(9) . . ?
N4 N3 Ir1 116.6(7) . . ?
C12 N4 N3 109.6(10) . . ?
C12 N4 C13 135.3(10) . . ?
N3 N4 C13 114.5(9) . . ?
C19 N5 C23 121.0(10) . . ?
C19 N5 Ir1 125.7(9) . . ?
C23 N5 Ir1 113.3(7) . . ?
C24 N6 C25 119.1(10) . . ?
C24 N6 Ir1 116.2(8) . . ?
C25 N6 Ir1 123.4(7) . . ?
C36 N7 C32 117.2(10) . . ?
C36 N7 Ir2 126.1(9) . . ?
C32 N7 Ir2 116.6(7) . . ?
C31 N8 C28 123.1(10) . . ?
C31 N8 Ir2 113.8(8) . . ?
C28 N8 Ir2 122.5(7) . . ?
C37 N9 N10 106.9(9) . . ?
C37 N9 Ir2 136.0(8) . . ?
N10 N9 Ir2 116.0(7) . . ?
C39 N10 N9 110.6(9) . . ?
C39 N10 C40 134.7(11) . . ?
N9 N10 C40 114.7(9) . . ?
C46 N11 N12 106.2(11) . . ?
C46 N11 Ir2 137.5(10) . . ?
N12 N11 Ir2 115.8(8) . . ?
C48 N12 N11 107.8(12) . . ?
C48 N12 C49 137.4(13) . . ?
N11 N12 C49 114.6(9) . . ?
N1 C1 C2 105.5(11) . . ?
N1 C1 H1 127.3 . . ?
C2 C1 H1 127.3 . . ?
C3 C2 C1 106.5(11) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
C2 C3 N2 110.5(13) . . ?
C2 C3 H3 124.8 . . ?
N2 C3 H3 124.8 . . ?
C9 C4 N2 128.6(10) . . ?
C9 C4 C5 122.5(10) . . ?
N2 C4 C5 108.9(10) . . ?
C6 C5 C4 112.8(11) . . ?
C6 C5 Ir1 129.1(9) . . ?
C4 C5 Ir1 118.0(8) . . ?
C7 C6 C5 123.6(11) . . ?
C7 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C6 C7 C8 120.7(11) . . ?
C6 C7 Cl1 119.6(9) . . ?
C8 C7 Cl1 119.7(10) . . ?
C7 C8 C9 118.5(12) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C4 C9 C8 121.8(10) . . ?
C4 C9 Cl2 123.3(9) . . ?
C8 C9 Cl2 114.9(9) . . ?
N3 C10 C11 110.7(13) . . ?
N3 C10 H10 124.7 . . ?
C11 C10 H10 124.7 . . ?
C10 C11 C12 106.7(12) . . ?
C10 C11 H11 126.6 . . ?
C12 C11 H11 126.6 . . ?
N4 C12 C11 107.3(11) . . ?
N4 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C14 C13 C18 122.2(11) . . ?
C14 C13 N4 124.2(11) . . ?
C18 C13 N4 113.6(10) . . ?
C13 C14 C15 119.5(12) . . ?
C13 C14 Cl4 123.7(11) . . ?
C15 C14 Cl4 116.8(10) . . ?
C16 C15 C14 118.7(12) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C17 C16 C15 121.2(12) . . ?
C17 C16 Cl3 120.8(10) . . ?
C15 C16 Cl3 118.0(10) . . ?
C16 C17 C18 121.6(11) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 116.4(10) . . ?
C17 C18 Ir1 128.4(8) . . ?
C13 C18 Ir1 115.2(8) . . ?
N5 C19 C20 121.0(14) . . ?
N5 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 119.5(14) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 118.4(12) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C21 C22 C23 120.2(14) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
N5 C23 C22 119.7(12) . . ?
N5 C23 C24 116.1(10) . . ?
C22 C23 C24 124.1(12) . . ?
N6 C24 C23 117.6(11) . . ?
N6 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
C30 C25 C26 121.6(11) . . ?
C30 C25 N6 119.4(10) . . ?
C26 C25 N6 118.9(10) . . ?
C27 C26 C25 118.3(11) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 C27 C28 122.6(11) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
N8 C28 C27 122.3(10) . . ?
N8 C28 C29 121.3(11) . . ?
C27 C28 C29 116.4(11) . . ?
C30 C29 C28 120.6(11) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C25 120.1(11) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
N8 C31 C32 120.1(11) . . ?
N8 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 N7 124.0(11) . . ?
C33 C32 C31 122.8(12) . . ?
N7 C32 C31 113.3(10) . . ?
C34 C33 C32 119.5(13) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 119.4(12) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 117.5(12) . . ?
C34 C35 H35 121.3 . . ?
C36 C35 H35 121.3 . . ?
N7 C36 C35 122.4(13) . . ?
N7 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
N9 C37 C38 109.7(11) . . ?
N9 C37 H37 125.2 . . ?
C38 C37 H37 125.2 . . ?
C39 C38 C37 106.4(10) . . ?
C39 C38 H38 126.8 . . ?
C37 C38 H38 126.8 . . ?
N10 C39 C38 106.4(11) . . ?
N10 C39 H39 126.8 . . ?
C38 C39 H39 126.8 . . ?
C45 C40 N10 126.6(10) . . ?
C45 C40 C41 118.8(10) . . ?
N10 C40 C41 114.6(10) . . ?
C42 C41 C40 119.9(11) . . ?
C42 C41 Ir2 125.6(9) . . ?
C40 C41 Ir2 114.4(8) . . ?
C41 C42 C43 118.3(11) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C44 C43 C42 123.0(11) . . ?
C44 C43 Cl5 118.4(9) . . ?
C42 C43 Cl5 118.5(10) . . ?
C43 C44 C45 118.5(11) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 H44 120.7 . . ?
C44 C45 C40 121.4(11) . . ?
C44 C45 Cl6 116.1(9) . . ?
C40 C45 Cl6 122.6(9) . . ?
N11 C46 C47 112.0(15) . . ?
N11 C46 H46 124.0 . . ?
C47 C46 H46 124.0 . . ?
C48 C47 C46 104.8(13) . . ?
C48 C47 H47 127.6 . . ?
C46 C47 H47 127.6 . . ?
C47 C48 N12 108.9(15) . . ?
C47 C48 H48 125.5 . . ?
N12 C48 H48 125.5 . . ?
C50 C49 C54 120.9(12) . . ?
C50 C49 N12 114.0(10) . . ?
C54 C49 N12 124.6(12) . . ?
C51 C50 C49 118.1(10) . . ?
C51 C50 Ir2 127.5(8) . . ?
C49 C50 Ir2 114.3(9) . . ?
C52 C51 C50 117.4(12) . . ?
C52 C51 H51 121.3 . . ?
C50 C51 H51 121.3 . . ?
C53 C52 C51 124.4(13) . . ?
C53 C52 Cl7 119.3(10) . . ?
C51 C52 Cl7 116.2(11) . . ?
C54 C53 C52 120.8(13) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C49 118.2(12) . . ?
C53 C54 Cl8 119.5(11) . . ?
C49 C54 Cl8 122.1(12) . . ?
O4 Cl9 O3 127.9(8) . . ?
O4 Cl9 O2 108.2(8) . . ?
O3 Cl9 O2 106.1(8) . . ?
O4 Cl9 O1 102.8(7) . . ?
O3 Cl9 O1 104.8(7) . . ?
O2 Cl9 O1 104.9(7) . . ?
O8' Cl10 O6' 115.9(13) . . ?
O8' Cl10 O5 107.2(10) . . ?
O6' Cl10 O5 103.0(11) . . ?
O8' Cl10 O7' 108.2(13) . . ?
O6' Cl10 O7' 114.9(13) . . ?
O5 Cl10 O7' 106.8(10) . . ?
O8' Cl10 O7 68.4(12) . . ?
O6' Cl10 O7 137.1(13) . . ?
O5 Cl10 O7 116.6(9) . . ?
O7' Cl10 O7 39.9(10) . . ?
O8' Cl10 O6 136.7(13) . . ?
O6' Cl10 O6 35.0(10) . . ?
O5 Cl10 O6 110.6(10) . . ?
O7' Cl10 O6 80.2(12) . . ?
O7 Cl10 O6 110.5(13) . . ?
O8' Cl10 O8 49.6(11) . . ?
O6' Cl10 O8 66.6(12) . . ?
O5 Cl10 O8 115.1(9) . . ?
O7' Cl10 O8 136.7(12) . . ?
O7 Cl10 O8 107.2(12) . . ?
O6 Cl10 O8 94.7(12) . . ?
N13 C55 C56 175(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N14 C57 C58 173(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N15 C59 C60 170(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N16 C61 C62 171(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 O9 C63 129(3) . . ?
C64 C63 C64' 28(5) . . ?
C64 C63 O9 129(3) . . ?
C64' C63 O9 124(3) . . ?
C64 C63 H63A 105.1 . . ?
C64' C63 H63A 127.4 . . ?
O9 C63 H63A 105.1 . . ?
C64 C63 H63B 105.1 . . ?
C64' C63 H63B 81.2 . . ?
O9 C63 H63B 105.1 . . ?
H63A C63 H63B 105.9 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C64' H64D 109.5 . . ?
C63 C64' H64E 109.5 . . ?
H64D C64' H64E 109.5 . . ?
C63 C64' H64F 109.5 . . ?
H64D C64' H64F 109.5 . . ?
H64E C64' H64F 109.5 . . ?
C66' C65 C66 28(5) . . ?
C66' C65 O9 131(3) . . ?
C66 C65 O9 132(3) . . ?
C66' C65 H65A 122.3 . . ?
C66 C65 H65A 104.3 . . ?
O9 C65 H65A 104.3 . . ?
C66' C65 H65B 78.5 . . ?
C66 C65 H65B 104.3 . . ?
O9 C65 H65B 104.3 . . ?
H65A C65 H65B 105.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C66' H66D 109.5 . . ?
C65 C66' H66E 109.5 . . ?
H66D C66' H66E 109.5 . . ?
C65 C66' H66F 109.5 . . ?
H66D C66' H66F 109.5 . . ?
H66E C66' H66F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.96
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.129
_refine_diff_density_min         -2.935
_refine_diff_density_rms         0.216
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sad
_database_code_depnum_ccdc_archive 'CCDC 1043946'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C60 H45 Cl10 Ir2 N14 O8.50'
_chemical_formula_sum            'C60 H45 Cl10 Ir2 N14 O8.50'
_chemical_formula_weight         1837.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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

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

_cell_length_a                   11.0662(11)
_cell_length_b                   18.0408(19)
_cell_length_c                   18.1054(18)
_cell_angle_alpha                78.903(2)
_cell_angle_beta                 80.228(2)
_cell_angle_gamma                75.744(2)
_cell_volume                     3409.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1790
_exptl_absorpt_coefficient_mu    4.356
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3357
_exptl_absorpt_correction_T_max  0.3918
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            19649
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.1406
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         25.07
_reflns_number_total             12050
_reflns_number_gt                7213
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0952P)²+1.5238P] 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         12050
_refine_ls_number_parameters     854
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1925
_refine_ls_wR_factor_gt          0.1562
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.007
_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
Ir1 Ir 0.14468(5) 0.30040(3) 0.44359(3) 0.02384(17) Uani 1 1 d . . .
Ir2 Ir -0.14019(5) 0.24383(3) 0.88520(3) 0.02670(18) Uani 1 1 d . . .
Cl1 Cl -0.3674(4) 0.2932(4) 0.4846(3) 0.0790(19) Uani 1 1 d . . .
Cl2 Cl -0.0728(4) 0.0683(3) 0.6496(2) 0.0536(12) Uani 1 1 d . . .
Cl3 Cl 0.3930(6) 0.0193(3) 0.3408(3) 0.088(2) Uani 1 1 d . . .
Cl4 Cl 0.0484(7) 0.2046(5) 0.1808(4) 0.103(2) Uani 1 1 d U . .
Cl5 Cl -0.2648(7) -0.0480(3) 0.9701(3) 0.090(2) Uani 1 1 d . . .
Cl6 Cl -0.0353(6) 0.0365(3) 1.1633(2) 0.0694(16) Uani 1 1 d . . .
Cl7 Cl 0.3732(4) 0.2144(4) 0.8991(3) 0.0717(16) Uani 1 1 d . . .
Cl8 Cl 0.2585(5) 0.0743(3) 0.6934(2) 0.0619(14) Uani 1 1 d . . .
Cl9 Cl 0.5461(4) 0.6420(3) 0.3243(3) 0.0566(13) Uani 1 1 d . . .
Cl10 Cl 0.2051(4) 0.4385(3) 0.1411(2) 0.0497(12) Uani 1 1 d . . .
O1 O 0.6332(15) 0.6166(10) 0.2600(9) 0.095(5) Uani 1 1 d U . .
O2 O 0.4264(15) 0.6417(10) 0.3121(9) 0.092(5) Uani 1 1 d U . .
O3 O 0.5489(13) 0.7199(9) 0.3313(8) 0.078(4) Uani 1 1 d . . .
O4 O 0.5814(12) 0.5876(8) 0.3905(7) 0.066(4) Uani 1 1 d . . .
O5 O 0.1960(19) 0.3606(13) 0.1506(11) 0.128(7) Uani 1 1 d U . .
O6 O 0.1352(15) 0.4776(10) 0.1988(9) 0.096(5) Uani 1 1 d U . .
O7 O 0.1738(14) 0.4740(10) 0.0687(7) 0.088(5) Uani 1 1 d . . .
O8 O 0.3326(12) 0.4382(10) 0.1429(8) 0.082(5) Uani 1 1 d . . .
N1 N 0.1397(11) 0.3746(7) 0.5241(6) 0.031(3) Uani 1 1 d . . .
N2 N 0.2823(11) 0.3654(7) 0.3911(6) 0.031(3) Uani 1 1 d . . .
N3 N -0.1727(10) 0.3470(7) 0.8008(6) 0.025(3) Uani 1 1 d . . .
N4 N -0.3180(11) 0.3038(8) 0.9269(6) 0.032(3) Uani 1 1 d U . .
N5 N -0.1170(10) 0.3523(7) 0.4215(6) 0.024(3) Uani 1 1 d . . .
N6 N -0.0025(9) 0.3724(7) 0.4003(6) 0.022(3) Uani 1 1 d . . .
N7 N 0.3319(11) 0.1557(9) 0.4387(8) 0.044(4) Uani 1 1 d . . .
N8 N 0.2908(10) 0.2151(8) 0.4808(7) 0.035(3) Uani 1 1 d . . .
N9 N -0.2473(12) 0.1171(8) 0.8726(7) 0.035(3) Uani 1 1 d . . .
N10 N -0.2266(10) 0.1858(7) 0.8332(6) 0.028(3) Uani 1 1 d . . .
N11 N 0.0750(13) 0.2648(7) 0.9383(7) 0.036(3) Uani 1 1 d . . .
N12 N -0.0484(12) 0.2905(8) 0.9447(7) 0.038(3) Uani 1 1 d . . .
C1 C 0.0586(14) 0.3759(8) 0.5959(7) 0.028(3) Uani 1 1 d . . .
C2 C -0.0688(12) 0.3884(8) 0.5954(7) 0.024(3) Uani 1 1 d . . .
H2 H -0.1029 0.4012 0.5499 0.029 Uiso 1 1 calc R . .
C3 C -0.1447(12) 0.3815(8) 0.6635(7) 0.021(3) Uani 1 1 d U . .
H3 H -0.2311 0.3900 0.6637 0.025 Uiso 1 1 calc R . .
C4 C -0.0970(12) 0.3628(8) 0.7302(7) 0.023(3) Uani 1 1 d U . .
C5 C 0.0366(13) 0.3500(8) 0.7314(7) 0.027(3) Uani 1 1 d . . .
H5 H 0.0699 0.3381 0.7771 0.033 Uiso 1 1 calc R . .
C6 C 0.1142(13) 0.3558(8) 0.6630(7) 0.026(3) Uani 1 1 d . . .
H6 H 0.2010 0.3465 0.6616 0.031 Uiso 1 1 calc R . .
C7 C 0.2251(13) 0.4145(9) 0.5077(8) 0.033(4) Uani 1 1 d . . .
H7 H 0.2357 0.4441 0.5420 0.040 Uiso 1 1 calc R . .
C8 C 0.3048(13) 0.4130(9) 0.4350(8) 0.036(4) Uani 1 1 d . . .
C9 C 0.3950(12) 0.4551(9) 0.4120(8) 0.030(3) Uani 1 1 d . . .
H9 H 0.4091 0.4868 0.4430 0.036 Uiso 1 1 calc R . .
C10 C 0.4656(14) 0.4497(10) 0.3409(9) 0.042(4) Uani 1 1 d . . .
H10 H 0.5268 0.4785 0.3236 0.050 Uiso 1 1 calc R . .
C11 C 0.4442(13) 0.4011(10) 0.2960(8) 0.039(4) Uani 1 1 d . . .
H11 H 0.4913 0.3961 0.2488 0.047 Uiso 1 1 calc R . .
C12 C 0.3508(13) 0.3600(10) 0.3233(8) 0.035(4) Uani 1 1 d . . .
H12 H 0.3354 0.3276 0.2935 0.042 Uiso 1 1 calc R . .
C13 C -0.2764(15) 0.3915(10) 0.8152(8) 0.036(4) Uani 1 1 d . . .
H13 H -0.3000 0.4370 0.7817 0.043 Uiso 1 1 calc R . .
C14 C -0.3615(14) 0.3735(10) 0.8839(8) 0.034(4) Uani 1 1 d . . .
C15 C -0.4729(14) 0.4241(11) 0.9025(9) 0.049(5) Uani 1 1 d . . .
H15 H -0.4982 0.4708 0.8711 0.059 Uiso 1 1 calc R . .
C16 C -0.5486(17) 0.4025(11) 0.9717(10) 0.052(5) Uani 1 1 d U . .
H16 H -0.6261 0.4334 0.9868 0.063 Uiso 1 1 calc R . .
C17 C -0.4980(17) 0.3299(14) 1.0169(10) 0.071(7) Uani 1 1 d . . .
H17 H -0.5410 0.3149 1.0640 0.085 Uiso 1 1 calc R . .
C18 C -0.3861(14) 0.2819(10) 0.9912(8) 0.045(4) Uani 1 1 d . . .
H18 H -0.3586 0.2337 1.0196 0.053 Uiso 1 1 calc R . .
C19 C -0.2066(14) 0.4035(10) 0.3841(9) 0.039(4) Uani 1 1 d . . .
H19 H -0.2908 0.4015 0.3884 0.047 Uiso 1 1 calc R . .
C20 C -0.1495(14) 0.4593(10) 0.3382(9) 0.041(4) Uani 1 1 d . . .
H20 H -0.1867 0.5020 0.3055 0.050 Uiso 1 1 calc R . .
C21 C -0.0263(14) 0.4383(9) 0.3512(7) 0.031(4) Uani 1 1 d . . .
H21 H 0.0339 0.4665 0.3286 0.037 Uiso 1 1 calc R . .
C22 C -0.1093(13) 0.2818(9) 0.4763(7) 0.029(3) Uani 1 1 d . . .
C23 C -0.2214(15) 0.2560(10) 0.5082(9) 0.042(4) Uani 1 1 d . . .
C24 C -0.2024(15) 0.1853(10) 0.5628(8) 0.037(4) Uani 1 1 d U . .
H24 H -0.2701 0.1629 0.5843 0.044 Uiso 1 1 calc R . .
C25 C -0.0893(13) 0.1526(9) 0.5821(8) 0.031(4) Uani 1 1 d . . .
C26 C 0.0141(13) 0.1807(9) 0.5505(7) 0.030(4) Uani 1 1 d . . .
H26 H 0.0923 0.1551 0.5650 0.036 Uiso 1 1 calc R . .
C27 C 0.0039(12) 0.2469(8) 0.4971(7) 0.020(3) Uani 1 1 d U . .
C28 C 0.4259(19) 0.1098(13) 0.4616(11) 0.063(5) Uani 1 1 d U . .
H28 H 0.4677 0.0648 0.4424 0.075 Uiso 1 1 calc R . .
C29 C 0.4593(16) 0.1366(10) 0.5214(11) 0.063(6) Uani 1 1 d . . .
H29 H 0.5271 0.1153 0.5486 0.076 Uiso 1 1 calc R . .
C30 C 0.3597(15) 0.2074(10) 0.5303(9) 0.044(4) Uani 1 1 d U . .
H30 H 0.3507 0.2396 0.5662 0.053 Uiso 1 1 calc R . .
C31 C 0.2639(16) 0.1619(10) 0.3757(10) 0.049(5) Uani 1 1 d . . .
C32 C 0.285(2) 0.1048(10) 0.3288(11) 0.068(7) Uani 1 1 d . . .
C33 C 0.207(2) 0.1226(13) 0.2688(9) 0.076(8) Uani 1 1 d . . .
H33 H 0.2135 0.0857 0.2380 0.091 Uiso 1 1 calc R . .
C34 C 0.1286(18) 0.1878(11) 0.2568(9) 0.047(5) Uani 1 1 d . . .
C35 C 0.1050(14) 0.2417(10) 0.3039(8) 0.037(4) Uani 1 1 d . . .
H35 H 0.0443 0.2870 0.2942 0.045 Uiso 1 1 calc R . .
C36 C 0.1692(15) 0.2303(9) 0.3655(8) 0.034(4) Uani 1 1 d . . .
C37 C -0.3078(14) 0.0845(10) 0.8359(9) 0.040(4) Uani 1 1 d . . .
H37 H -0.3293 0.0367 0.8507 0.048 Uiso 1 1 calc R . .
C38 C -0.3320(15) 0.1355(11) 0.7720(9) 0.047(5) Uani 1 1 d . . .
H38 H -0.3773 0.1309 0.7349 0.056 Uiso 1 1 calc R . .
C39 C -0.2765(13) 0.1955(10) 0.7729(8) 0.033(4) Uani 1 1 d . . .
H39 H -0.2756 0.2377 0.7343 0.039 Uiso 1 1 calc R . .
C40 C -0.1959(16) 0.0931(10) 0.9423(8) 0.042(4) Uani 1 1 d . . .
C41 C -0.197(2) 0.0223(11) 0.9894(10) 0.059(6) Uani 1 1 d . . .
C42 C -0.1479(15) 0.0085(11) 1.0588(9) 0.046(4) Uani 1 1 d U . .
H42 H -0.1534 -0.0370 1.0923 0.055 Uiso 1 1 calc R . .
C43 C -0.0937(18) 0.0594(10) 1.0773(8) 0.047(5) Uani 1 1 d . . .
C44 C -0.0857(15) 0.1288(10) 1.0314(8) 0.038(4) Uani 1 1 d . . .
H44 H -0.0495 0.1640 1.0462 0.045 Uiso 1 1 calc R . .
C45 C -0.1322(16) 0.1447(9) 0.9634(8) 0.037(4) Uani 1 1 d . . .
C46 C 0.120(2) 0.2925(13) 0.9892(12) 0.067(6) Uani 1 1 d . . .
H46 H 0.2042 0.2827 0.9970 0.080 Uiso 1 1 calc R . .
C47 C 0.026(2) 0.3355(11) 1.0253(10) 0.051(5) Uani 1 1 d . . .
H47 H 0.0300 0.3618 1.0639 0.061 Uiso 1 1 calc R . .
C48 C -0.0806(18) 0.3356(9) 0.9971(9) 0.042(4) Uani 1 1 d . . .
H48 H -0.1614 0.3627 1.0122 0.050 Uiso 1 1 calc R . .
C49 C 0.1253(14) 0.2170(9) 0.8826(8) 0.031(4) Uani 1 1 d . . .
C50 C 0.2610(17) 0.1901(10) 0.8602(9) 0.045(4) Uani 1 1 d . . .
C51 C 0.3037(16) 0.1448(11) 0.8026(9) 0.051(5) Uani 1 1 d . . .
H51 H 0.3887 0.1255 0.7882 0.061 Uiso 1 1 calc R . .
C52 C 0.2049(17) 0.1299(10) 0.7666(9) 0.049(5) Uani 1 1 d . . .
C53 C 0.0863(13) 0.1531(9) 0.7899(8) 0.034(4) Uani 1 1 d . . .
H53 H 0.0277 0.1398 0.7665 0.041 Uiso 1 1 calc R . .
C54 C 0.0435(14) 0.1964(10) 0.8475(8) 0.036(4) Uani 1 1 d U . .
N13 N 0.714(2) 0.4205(14) 0.1695(13) 0.104(7) Uani 1 1 d U . .
C55 C 0.7720(19) 0.4662(15) 0.1514(12) 0.070(6) Uani 1 1 d . . .
C56 C 0.8396(19) 0.5286(15) 0.1241(13) 0.084(8) Uani 1 1 d . . .
H56A H 0.8555 0.5356 0.0697 0.127 Uiso 1 1 calc R . .
H56B H 0.9180 0.5153 0.1446 0.127 Uiso 1 1 calc R . .
H56C H 0.7896 0.5758 0.1400 0.127 Uiso 1 1 calc R . .
N14 N 0.750(2) 0.0173(15) 0.4663(13) 0.109(7) Uani 1 1 d U . .
C57 C 0.809(2) 0.0568(17) 0.4317(14) 0.092(8) Uani 1 1 d U . .
C58 C 0.908(3) 0.1019(17) 0.3925(15) 0.111(9) Uani 1 1 d U . .
H58A H 0.9470 0.1153 0.4302 0.167 Uiso 1 1 calc R . .
H58B H 0.8694 0.1482 0.3616 0.167 Uiso 1 1 calc R . .
H58C H 0.9709 0.0704 0.3612 0.167 Uiso 1 1 calc R . .
O9 O -0.566(2) -0.1882(14) 0.8456(13) 0.067(4) Uani 0.50 1 d PDU . .
C59 C -0.637(4) -0.224(2) 0.8107(16) 0.067(4) Uani 0.50 1 d PDU . .
H59A H -0.5956 -0.2786 0.8127 0.080 Uiso 0.50 1 calc PR . .
H59B H -0.7191 -0.2221 0.8408 0.080 Uiso 0.50 1 calc PR . .
C60 C -0.656(4) -0.194(2) 0.7354(15) 0.067(4) Uani 0.50 1 d PDU . .
H60A H -0.6960 -0.1396 0.7320 0.100 Uiso 0.50 1 calc PR . .
H60B H -0.7086 -0.2206 0.7187 0.100 Uiso 0.50 1 calc PR . .
H60C H -0.5765 -0.1995 0.7037 0.100 Uiso 0.50 1 calc PR . .
C61 C -0.566(4) -0.1102(17) 0.8371(19) 0.067(4) Uani 0.50 1 d PDU . .
H61A H -0.6523 -0.0811 0.8375 0.080 Uiso 0.50 1 calc PR . .
H61B H -0.5219 -0.0957 0.7873 0.080 Uiso 0.50 1 calc PR . .
C62 C -0.512(4) -0.086(2) 0.891(2) 0.067(4) Uani 0.50 1 d PDU . .
H62A H -0.5640 -0.0902 0.9390 0.100 Uiso 0.50 1 calc PR . .
H62B H -0.5053 -0.0332 0.8743 0.100 Uiso 0.50 1 calc PR . .
H62C H -0.4298 -0.1183 0.8960 0.100 Uiso 0.50 1 calc PR . .


_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 N6 1.988(11) . ?
Ir1 C36 2.016(15) . ?
Ir1 C27 2.041(12) . ?
Ir1 N8 2.044(13) . ?
Ir1 N2 2.135(11) . ?
Ir1 N1 2.147(12) . ?
Ir2 N12 2.011(14) . ?
Ir2 N10 2.019(12) . ?
Ir2 C45 2.049(14) . ?
Ir2 C54 2.057(16) . ?
Ir2 N4 2.091(12) . ?
Ir2 N3 2.166(11) . ?
Cl1 C23 1.683(17) . ?
Cl2 C25 1.750(15) . ?
Cl3 C32 1.71(2) . ?
Cl4 C34 1.701(17) . ?
Cl5 C41 1.737(18) . ?
Cl6 C43 1.725(15) . ?
Cl7 C50 1.706(17) . ?
Cl8 C52 1.751(18) . ?
Cl9 O2 1.380(16) . ?
Cl9 O4 1.438(13) . ?
Cl9 O3 1.444(14) . ?
Cl9 O1 1.451(16) . ?
Cl10 O6 1.388(17) . ?
Cl10 O7 1.403(13) . ?
Cl10 O5 1.41(2) . ?
Cl10 O8 1.415(13) . ?
N1 C7 1.288(17) . ?
N1 C1 1.449(16) . ?
N2 C12 1.335(17) . ?
N2 C8 1.367(19) . ?
N3 C13 1.247(18) . ?
N3 C4 1.424(16) . ?
N4 C18 1.323(17) . ?
N4 C14 1.37(2) . ?
N5 C19 1.354(18) . ?
N5 N6 1.376(14) . ?
N5 C22 1.448(18) . ?
N6 C21 1.338(18) . ?
N7 C28 1.24(2) . ?
N7 N8 1.377(19) . ?
N7 C31 1.44(2) . ?
N8 C30 1.240(19) . ?
N9 C37 1.316(18) . ?
N9 N10 1.357(16) . ?
N9 C40 1.419(18) . ?
N10 C39 1.270(17) . ?
N11 N12 1.322(17) . ?
N11 C46 1.34(2) . ?
N11 C49 1.407(19) . ?
N12 C48 1.31(2) . ?
C1 C2 1.374(18) . ?
C1 C6 1.399(18) . ?
C2 C3 1.371(17) . ?
C2 H2 0.9300 . ?
C3 C4 1.351(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.442(18) . ?
C5 C6 1.384(18) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.456(19) . ?
C7 H7 0.9300 . ?
C8 C9 1.362(18) . ?
C9 C10 1.40(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.39(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(19) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.462(19) . ?
C13 H13 0.9300 . ?
C14 C15 1.37(2) . ?
C15 C16 1.43(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.44(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.39(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.39(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.37(2) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.336(19) . ?
C22 C23 1.424(19) . ?
C23 C24 1.45(2) . ?
C24 C25 1.32(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.359(18) . ?
C26 C27 1.379(19) . ?
C26 H26 0.9300 . ?
C28 C29 1.40(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.48(2) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.41(2) . ?
C31 C36 1.41(2) . ?
C32 C33 1.44(3) . ?
C33 C34 1.28(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.36(2) . ?
C35 C36 1.38(2) . ?
C35 H35 0.9300 . ?
C37 C38 1.35(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.37(2) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.39(2) . ?
C40 C45 1.44(2) . ?
C41 C42 1.41(2) . ?
C42 C43 1.33(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.38(2) . ?
C44 C45 1.37(2) . ?
C44 H44 0.9300 . ?
C46 C47 1.30(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.36(2) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.35(2) . ?
C49 C50 1.47(2) . ?
C50 C51 1.40(2) . ?
C51 C52 1.47(2) . ?
C51 H51 0.9300 . ?
C52 C53 1.30(2) . ?
C53 C54 1.37(2) . ?
C53 H53 0.9300 . ?
N13 C55 1.13(3) . ?
C55 C56 1.47(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
N14 C57 1.11(3) . ?
C57 C58 1.53(3) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
O9 C61 1.387(19) . ?
O9 C59 1.421(18) . ?
C59 C60 1.400(19) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.408(18) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?

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
N6 Ir1 C36 92.8(6) . . ?
N6 Ir1 C27 79.5(5) . . ?
C36 Ir1 C27 85.9(5) . . ?
N6 Ir1 N8 172.1(5) . . ?
C36 Ir1 N8 79.9(6) . . ?
C27 Ir1 N8 96.9(5) . . ?
N6 Ir1 N2 97.4(5) . . ?
C36 Ir1 N2 98.3(5) . . ?
C27 Ir1 N2 175.0(5) . . ?
N8 Ir1 N2 86.6(5) . . ?
N6 Ir1 N1 91.4(5) . . ?
C36 Ir1 N1 173.9(5) . . ?
C27 Ir1 N1 99.3(5) . . ?
N8 Ir1 N1 96.2(5) . . ?
N2 Ir1 N1 76.7(4) . . ?
N12 Ir2 N10 173.6(5) . . ?
N12 Ir2 C45 92.8(5) . . ?
N10 Ir2 C45 81.0(5) . . ?
N12 Ir2 C54 79.1(6) . . ?
N10 Ir2 C54 99.0(5) . . ?
C45 Ir2 C54 85.8(6) . . ?
N12 Ir2 N4 94.0(5) . . ?
N10 Ir2 N4 88.1(5) . . ?
C45 Ir2 N4 97.7(6) . . ?
C54 Ir2 N4 172.5(5) . . ?
N12 Ir2 N3 93.2(5) . . ?
N10 Ir2 N3 93.1(5) . . ?
C45 Ir2 N3 172.5(5) . . ?
C54 Ir2 N3 99.7(5) . . ?
N4 Ir2 N3 77.4(4) . . ?
O2 Cl9 O4 110.7(9) . . ?
O2 Cl9 O3 108.2(10) . . ?
O4 Cl9 O3 111.9(9) . . ?
O2 Cl9 O1 108.2(10) . . ?
O4 Cl9 O1 107.1(10) . . ?
O3 Cl9 O1 110.7(9) . . ?
O6 Cl10 O7 113.3(10) . . ?
O6 Cl10 O5 113.6(11) . . ?
O7 Cl10 O5 107.6(11) . . ?
O6 Cl10 O8 106.7(9) . . ?
O7 Cl10 O8 108.3(9) . . ?
O5 Cl10 O8 107.0(11) . . ?
C7 N1 C1 120.2(13) . . ?
C7 N1 Ir1 114.4(10) . . ?
C1 N1 Ir1 125.1(9) . . ?
C12 N2 C8 118.9(12) . . ?
C12 N2 Ir1 126.3(10) . . ?
C8 N2 Ir1 114.6(9) . . ?
C13 N3 C4 119.6(12) . . ?
C13 N3 Ir2 112.9(9) . . ?
C4 N3 Ir2 127.1(9) . . ?
C18 N4 C14 119.1(13) . . ?
C18 N4 Ir2 126.0(11) . . ?
C14 N4 Ir2 114.8(9) . . ?
C19 N5 N6 110.7(11) . . ?
C19 N5 C22 137.1(12) . . ?
N6 N5 C22 112.2(11) . . ?
C21 N6 N5 104.6(11) . . ?
C21 N6 Ir1 138.3(9) . . ?
N5 N6 Ir1 117.1(8) . . ?
C28 N7 N8 111.0(17) . . ?
C28 N7 C31 133.6(19) . . ?
N8 N7 C31 115.2(13) . . ?
C30 N8 N7 110.5(14) . . ?
C30 N8 Ir1 133.9(13) . . ?
N7 N8 Ir1 115.3(10) . . ?
C37 N9 N10 111.9(12) . . ?
C37 N9 C40 132.9(14) . . ?
N10 N9 C40 115.1(12) . . ?
C39 N10 N9 105.2(12) . . ?
C39 N10 Ir2 138.8(11) . . ?
N9 N10 Ir2 115.9(9) . . ?
N12 N11 C46 108.6(16) . . ?
N12 N11 C49 115.1(13) . . ?
C46 N11 C49 136.3(16) . . ?
C48 N12 N11 108.0(14) . . ?
C48 N12 Ir2 135.8(12) . . ?
N11 N12 Ir2 115.7(11) . . ?
C2 C1 C6 122.7(12) . . ?
C2 C1 N1 118.4(12) . . ?
C6 C1 N1 118.5(13) . . ?
C3 C2 C1 118.6(12) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C4 C3 C2 121.7(12) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 N3 122.2(12) . . ?
C3 C4 C5 120.2(12) . . ?
N3 C4 C5 117.3(11) . . ?
C6 C5 C4 118.7(12) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C1 118.2(13) . . ?
C5 C6 H6 120.9 . . ?
C1 C6 H6 120.9 . . ?
N1 C7 C8 119.4(14) . . ?
N1 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 N2 122.2(14) . . ?
C9 C8 C7 123.3(15) . . ?
N2 C8 C7 114.4(12) . . ?
C8 C9 C10 118.6(15) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 119.7(14) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 118.3(14) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
N2 C12 C11 122.2(15) . . ?
N2 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
N3 C13 C14 121.1(15) . . ?
N3 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
N4 C14 C15 124.6(14) . . ?
N4 C14 C13 113.7(14) . . ?
C15 C14 C13 121.6(15) . . ?
C14 C15 C16 117.7(16) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C15 C16 C17 116.2(17) . . ?
C15 C16 H16 121.9 . . ?
C17 C16 H16 121.9 . . ?
C18 C17 C16 121.1(15) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
N4 C18 C17 121.1(16) . . ?
N4 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
N5 C19 C20 107.1(13) . . ?
N5 C19 H19 126.4 . . ?
C20 C19 H19 126.4 . . ?
C21 C20 C19 105.3(14) . . ?
C21 C20 H20 127.3 . . ?
C19 C20 H20 127.3 . . ?
N6 C21 C20 112.2(13) . . ?
N6 C21 H21 123.9 . . ?
C20 C21 H21 123.9 . . ?
C27 C22 C23 123.6(14) . . ?
C27 C22 N5 117.0(12) . . ?
C23 C22 N5 119.3(13) . . ?
C22 C23 C24 114.4(15) . . ?
C22 C23 Cl1 127.8(13) . . ?
C24 C23 Cl1 117.6(12) . . ?
C25 C24 C23 120.2(14) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 122.7(14) . . ?
C24 C25 Cl2 118.1(11) . . ?
C26 C25 Cl2 119.2(12) . . ?
C25 C26 C27 120.4(14) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 118.6(12) . . ?
C22 C27 Ir1 114.2(10) . . ?
C26 C27 Ir1 127.3(10) . . ?
N7 C28 C29 109(2) . . ?
N7 C28 H28 125.5 . . ?
C29 C28 H28 125.5 . . ?
C28 C29 C30 102.8(16) . . ?
C28 C29 H29 128.6 . . ?
C30 C29 H29 128.6 . . ?
N8 C30 C29 106.7(16) . . ?
N8 C30 H30 126.7 . . ?
C29 C30 H30 126.7 . . ?
C32 C31 C36 121.5(19) . . ?
C32 C31 N7 124.4(19) . . ?
C36 C31 N7 114.1(15) . . ?
C31 C32 C33 116(2) . . ?
C31 C32 Cl3 123.7(19) . . ?
C33 C32 Cl3 120.8(15) . . ?
C34 C33 C32 121.9(18) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 122.4(17) . . ?
C33 C34 Cl4 117.8(15) . . ?
C35 C34 Cl4 119.8(15) . . ?
C34 C35 C36 121.3(17) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 117.0(15) . . ?
C35 C36 Ir1 127.6(13) . . ?
C31 C36 Ir1 115.4(13) . . ?
N9 C37 C38 105.3(15) . . ?
N9 C37 H37 127.3 . . ?
C38 C37 H37 127.3 . . ?
C37 C38 C39 106.3(14) . . ?
C37 C38 H38 126.9 . . ?
C39 C38 H38 126.9 . . ?
N10 C39 C38 111.2(15) . . ?
N10 C39 H39 124.4 . . ?
C38 C39 H39 124.4 . . ?
C41 C40 N9 125.3(15) . . ?
C41 C40 C45 118.0(15) . . ?
N9 C40 C45 116.7(13) . . ?
C40 C41 C42 118.5(16) . . ?
C40 C41 Cl5 123.6(14) . . ?
C42 C41 Cl5 117.8(13) . . ?
C43 C42 C41 121.2(17) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 122.5(15) . . ?
C42 C43 Cl6 117.5(13) . . ?
C44 C43 Cl6 120.1(13) . . ?
C45 C44 C43 118.4(15) . . ?
C45 C44 H44 120.8 . . ?
C43 C44 H44 120.8 . . ?
C44 C45 C40 121.1(14) . . ?
C44 C45 Ir2 127.6(11) . . ?
C40 C45 Ir2 111.0(11) . . ?
C47 C46 N11 107.4(18) . . ?
C47 C46 H46 126.3 . . ?
N11 C46 H46 126.3 . . ?
C46 C47 C48 108.5(16) . . ?
C46 C47 H47 125.8 . . ?
C48 C47 H47 125.8 . . ?
N12 C48 C47 107.5(17) . . ?
N12 C48 H48 126.3 . . ?
C47 C48 H48 126.3 . . ?
C54 C49 N11 117.4(14) . . ?
C54 C49 C50 119.0(15) . . ?
N11 C49 C50 123.6(14) . . ?
C51 C50 C49 120.2(15) . . ?
C51 C50 Cl7 116.6(14) . . ?
C49 C50 Cl7 123.2(13) . . ?
C50 C51 C52 115.2(15) . . ?
C50 C51 H51 122.4 . . ?
C52 C51 H51 122.4 . . ?
C53 C52 C51 122.2(17) . . ?
C53 C52 Cl8 122.6(15) . . ?
C51 C52 Cl8 115.2(13) . . ?
C52 C53 C54 122.9(16) . . ?
C52 C53 H53 118.6 . . ?
C54 C53 H53 118.6 . . ?
C49 C54 C53 120.4(15) . . ?
C49 C54 Ir2 112.1(12) . . ?
C53 C54 Ir2 127.3(11) . . ?
N13 C55 C56 176(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N14 C57 C58 169(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 O9 C59 129(3) . . ?
C60 C59 O9 117(2) . . ?
C60 C59 H59A 108.1 . . ?
O9 C59 H59A 108.1 . . ?
C60 C59 H59B 108.1 . . ?
O9 C59 H59B 108.1 . . ?
H59A C59 H59B 107.3 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O9 C61 C62 118(2) . . ?
O9 C61 H61A 107.9 . . ?
C62 C61 H61A 107.9 . . ?
O9 C61 H61B 107.9 . . ?
C62 C61 H61B 107.9 . . ?
H61A C61 H61B 107.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.771
_refine_diff_density_min         -1.917
_refine_diff_density_rms         0.235
