# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_jcm0111a
_database_code_depnum_ccdc_archive 'CCDC 1012291'
_audit_update_record             
;
2014-07-04 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;



#=========================================================================
# Data for compound 4 (local labelling jcm0111a)
#========================================================================= 



_vrf_PLAT220_jcm0111a            
;
PROBLEM: Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.6 Ratio
RESPONSE: The cause of this unusual range of U(eq) values for carbon atoms 
in the non-solvent part of the structure is the higher libration of the
terminal methyl groups of the heterocyclic ring and the acetonitrile molecule.
;

_vrf_PLAT222_jcm0111a            
;
PROBLEM: Large Non-Solvent    H     Uiso(max)/Uiso(min) ...      4.6 Ratio
RESPONSE: The cause of this unusual range of U(eq) values for carbon atoms 
in the non-solvent part of the structure is the higher libration of the
terminal methyl groups of the heterocyclic ring and the acetonitrile molecule..
;


_vrf_PLAT601_jcm0111a            
;
PROBLEM: Low Solvent Ueq as Compared to Neighbors of P3
RESPONSE: The solvent accessible void found in the crystal structure is
considerably small (34 A3). In principle only small molecules as water might
occupy these voids. The starting material used to synthesize the iridium complex
was indeed an iridium trihydrate. However, application of PLATON/SQUEEZE to 
this structure did not significantly improve the model.
;





_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H27 Cl2 Ir N6 O '
_chemical_formula_sum            'C22 H27 Cl2 Ir N6 O '
_chemical_formula_weight         654.62

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'
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           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   10.4264(5)
_cell_length_b                   17.4090(8)
_cell_length_c                   27.1794(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4933.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      30.22

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.13
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_max          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.7630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2560
_exptl_absorpt_coefficient_mu    5.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2813
_exptl_absorpt_correction_T_max  0.3777
_exptl_absorpt_process_details   
; 
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA. 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector'
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58627
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         30.00
_reflns_number_total             14398
_reflns_number_gt                12853
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_chemical_absolute_configuration ad
_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)+(0.0000P)²+1.0319P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(4)
_refine_ls_number_reflns         14398
_refine_ls_number_parameters     589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.002
_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 0.382737(14) 0.055430(9) 0.040179(6) 0.01658(4) Uani 1 1 d . . .
N1 N 0.2870(3) -0.04719(19) 0.03639(13) 0.0169(7) Uani 1 1 d . . .
N2 N 0.3083(3) -0.09125(19) -0.00461(13) 0.0183(7) Uani 1 1 d . . .
N3 N 0.3425(3) 0.06795(19) -0.03317(13) 0.0172(7) Uani 1 1 d . . .
N4 N 0.3654(3) 0.00581(19) -0.06244(13) 0.0170(7) Uani 1 1 d . . .
N5 N 0.5438(3) -0.0027(2) 0.01991(13) 0.0161(7) Uani 1 1 d . . .
N6 N 0.2185(4) 0.1113(2) 0.05822(15) 0.0251(9) Uani 1 1 d . . .
Cl1 Cl 0.43107(11) 0.03903(7) 0.12371(4) 0.0300(3) Uani 1 1 d . . .
Cl2 Cl 0.49231(10) 0.17362(6) 0.04329(5) 0.0271(2) Uani 1 1 d . . .
O1 O 0.6244(3) -0.10072(17) -0.02908(12) 0.0256(7) Uani 1 1 d . . .
C1 C 0.4053(3) -0.0656(2) -0.03938(16) 0.0160(8) Uani 1 1 d . . .
H1 H 0.4127 -0.1055 -0.0657 0.019 Uiso 1 1 calc R . .
C2 C 0.2294(5) -0.2098(3) -0.0467(2) 0.0326(12) Uani 1 1 d . . .
H2A H 0.1830 -0.2560 -0.0364 0.049 Uiso 1 1 calc R . .
H2B H 0.3181 -0.2233 -0.0548 0.049 Uiso 1 1 calc R . .
H2C H 0.1876 -0.1876 -0.0757 0.049 Uiso 1 1 calc R . .
C3 C 0.2285(4) -0.1528(2) -0.00600(18) 0.0207(9) Uani 1 1 d . . .
C4 C 0.1565(4) -0.1485(3) 0.03558(19) 0.0256(10) Uani 1 1 d . . .
H4 H 0.0922 -0.1842 0.0452 0.031 Uiso 1 1 calc R . .
C5 C 0.1926(4) -0.0827(3) 0.06195(16) 0.0231(9) Uani 1 1 d . . .
C6 C 0.1419(4) -0.0535(3) 0.10908(18) 0.0320(11) Uani 1 1 d . . .
H6A H 0.1898 -0.0075 0.1188 0.048 Uiso 1 1 calc R . .
H6B H 0.1512 -0.0930 0.1345 0.048 Uiso 1 1 calc R . .
H6C H 0.0510 -0.0405 0.1052 0.048 Uiso 1 1 calc R . .
C7 C 0.3535(5) -0.0344(3) -0.15088(18) 0.0320(12) Uani 1 1 d . . .
H7A H 0.4425 -0.0524 -0.1524 0.048 Uiso 1 1 calc R . .
H7B H 0.3306 -0.0098 -0.1821 0.048 Uiso 1 1 calc R . .
H7C H 0.2965 -0.0782 -0.1450 0.048 Uiso 1 1 calc R . .
C8 C 0.3397(4) 0.0221(3) -0.10996(17) 0.0240(10) Uani 1 1 d . . .
C9 C 0.3020(5) 0.0977(3) -0.11107(18) 0.0282(10) Uani 1 1 d . . .
H9 H 0.2793 0.1265 -0.1395 0.034 Uiso 1 1 calc R . .
C10 C 0.3034(4) 0.1241(2) -0.06318(17) 0.0217(9) Uani 1 1 d . . .
C11 C 0.2577(4) 0.2011(3) -0.0456(2) 0.0285(11) Uani 1 1 d . . .
H11A H 0.1674 0.1975 -0.0360 0.043 Uiso 1 1 calc R . .
H11B H 0.2670 0.2388 -0.0721 0.043 Uiso 1 1 calc R . .
H11C H 0.3091 0.2172 -0.0172 0.043 Uiso 1 1 calc R . .
C12 C 0.5370(4) -0.0578(3) -0.01461(15) 0.0174(8) Uani 1 1 d . . .
C13 C 0.6712(4) 0.0095(2) 0.04335(17) 0.0189(8) Uani 1 1 d . . .
H13 H 0.6599 0.0544 0.0659 0.023 Uiso 1 1 calc R . .
C14 C 0.7736(4) 0.0329(3) 0.00750(19) 0.0239(10) Uani 1 1 d . . .
C15 C 0.7583(5) 0.0993(3) -0.01993(19) 0.0316(11) Uani 1 1 d . . .
H15 H 0.6804 0.1273 -0.0171 0.038 Uiso 1 1 calc R . .
C16 C 0.8519(5) 0.1261(3) -0.0511(2) 0.0407(14) Uani 1 1 d . . .
H16 H 0.8397 0.1725 -0.0689 0.049 Uiso 1 1 calc R . .
C17 C 0.9644(5) 0.0843(4) -0.0562(2) 0.0501(17) Uani 1 1 d . . .
H17 H 1.0296 0.1021 -0.0778 0.060 Uiso 1 1 calc R . .
C18 C 0.9824(5) 0.0184(4) -0.0308(2) 0.0441(15) Uani 1 1 d . . .
H18 H 1.0593 -0.0102 -0.0349 0.053 Uiso 1 1 calc R . .
C19 C 0.8885(5) -0.0072(3) 0.0012(2) 0.0356(12) Uani 1 1 d . . .
H19 H 0.9025 -0.0532 0.0192 0.043 Uiso 1 1 calc R . .
C20 C 0.7068(4) -0.0587(3) 0.07672(17) 0.0272(10) Uani 1 1 d . . .
H20A H 0.6349 -0.0703 0.0987 0.041 Uiso 1 1 calc R . .
H20B H 0.7825 -0.0454 0.0964 0.041 Uiso 1 1 calc R . .
H20C H 0.7259 -0.1037 0.0564 0.041 Uiso 1 1 calc R . .
C21 C 0.1283(5) 0.1416(3) 0.06240(18) 0.0347(12) Uani 1 1 d . . .
C22 C 0.0065(6) 0.1840(4) 0.0668(2) 0.0582(19) Uani 1 1 d . . .
H22A H 0.0241 0.2393 0.0677 0.087 Uiso 1 1 calc R . .
H22B H -0.0371 0.1688 0.0972 0.087 Uiso 1 1 calc R . .
H22C H -0.0483 0.1722 0.0385 0.087 Uiso 1 1 calc R . .
Ir2 Ir 0.312638(17) 0.244575(11) 0.743606(6) 0.02471(5) Uani 1 1 d . . .
N51 N 0.2066(3) 0.2236(2) 0.68174(14) 0.0213(8) Uani 1 1 d . . .
N52 N 0.2263(3) 0.2717(2) 0.64247(14) 0.0211(8) Uani 1 1 d . . .
N53 N 0.2854(4) 0.3600(2) 0.73123(14) 0.0285(9) Uani 1 1 d . . .
N54 N 0.2977(4) 0.3836(2) 0.68347(15) 0.0258(9) Uani 1 1 d . . .
N55 N 0.4707(3) 0.2552(2) 0.69899(13) 0.0221(8) Uani 1 1 d . . .
N56 N 0.1525(4) 0.2399(3) 0.78584(14) 0.0304(9) Uani 1 1 d . . .
Cl51 Cl 0.35266(12) 0.11256(7) 0.75283(5) 0.0382(3) Uani 1 1 d . . .
Cl52 Cl 0.43133(14) 0.26564(10) 0.81551(5) 0.0453(4) Uani 1 1 d . . .
O51 O 0.5412(3) 0.29527(19) 0.62326(12) 0.0267(7) Uani 1 1 d . . .
C51 C 0.3286(4) 0.3263(2) 0.64560(16) 0.0201(9) Uani 1 1 d . . .
H51 H 0.3342 0.3536 0.6133 0.024 Uiso 1 1 calc R . .
C52 C 0.1326(5) 0.3026(3) 0.56069(18) 0.0294(11) Uani 1 1 d . . .
H52A H 0.0928 0.3522 0.5681 0.044 Uiso 1 1 calc R . .
H52B H 0.0810 0.2754 0.5361 0.044 Uiso 1 1 calc R . .
H52C H 0.2192 0.3110 0.5477 0.044 Uiso 1 1 calc R . .
C53 C 0.1401(4) 0.2558(3) 0.60629(16) 0.0243(9) Uani 1 1 d . . .
C54 C 0.0674(4) 0.1958(3) 0.62272(18) 0.0267(10) Uani 1 1 d . . .
H54 H 0.0008 0.1709 0.6050 0.032 Uiso 1 1 calc R . .
C55 C 0.1084(5) 0.1774(3) 0.67017(18) 0.0256(10) Uani 1 1 d . . .
C56 C 0.0522(5) 0.1192(3) 0.7042(2) 0.0323(11) Uani 1 1 d . . .
H56A H 0.1174 0.1028 0.7279 0.048 Uiso 1 1 calc R . .
H56B H 0.0229 0.0746 0.6852 0.048 Uiso 1 1 calc R . .
H56C H -0.0207 0.1418 0.7218 0.048 Uiso 1 1 calc R . .
C57 C 0.2895(7) 0.5023(3) 0.6319(3) 0.0528(17) Uani 1 1 d . . .
H57A H 0.2776 0.5574 0.6378 0.079 Uiso 1 1 calc R . .
H57B H 0.2226 0.4837 0.6095 0.079 Uiso 1 1 calc R . .
H57C H 0.3740 0.4935 0.6171 0.079 Uiso 1 1 calc R . .
C58 C 0.2809(5) 0.4602(3) 0.6795(2) 0.0349(12) Uani 1 1 d . . .
C59 C 0.2556(6) 0.4863(3) 0.7262(2) 0.0431(14) Uani 1 1 d . . .
H59 H 0.2387 0.5379 0.7354 0.052 Uiso 1 1 calc R . .
C60 C 0.2591(5) 0.4230(3) 0.7573(2) 0.0408(14) Uani 1 1 d . . .
C61 C 0.2366(6) 0.4230(4) 0.8118(2) 0.0538(18) Uani 1 1 d . . .
H61A H 0.2585 0.3725 0.8253 0.081 Uiso 1 1 calc R . .
H61B H 0.1461 0.4342 0.8185 0.081 Uiso 1 1 calc R . .
H61C H 0.2904 0.4623 0.8273 0.081 Uiso 1 1 calc R . .
C62 C 0.4593(4) 0.2889(2) 0.65575(17) 0.0206(9) Uani 1 1 d . . .
C63 C 0.5981(4) 0.2228(3) 0.71248(18) 0.0261(10) Uani 1 1 d . . .
H63 H 0.5875 0.2003 0.7461 0.031 Uiso 1 1 calc R . .
C64 C 0.7000(4) 0.2857(3) 0.71755(17) 0.0240(10) Uani 1 1 d . . .
C65 C 0.8166(5) 0.2827(3) 0.6936(2) 0.0358(12) Uani 1 1 d . . .
H65 H 0.8326 0.2423 0.6710 0.043 Uiso 1 1 calc R . .
C66 C 0.9104(5) 0.3370(3) 0.7017(3) 0.0469(16) Uani 1 1 d . . .
H66 H 0.9896 0.3336 0.6846 0.056 Uiso 1 1 calc R . .
C67 C 0.8898(6) 0.3970(3) 0.7350(2) 0.0462(15) Uani 1 1 d . . .
H67 H 0.9555 0.4334 0.7416 0.055 Uiso 1 1 calc R . .
C68 C 0.7717(5) 0.4024(3) 0.7581(2) 0.0368(12) Uani 1 1 d . . .
H68 H 0.7544 0.4436 0.7800 0.044 Uiso 1 1 calc R . .
C69 C 0.6796(5) 0.3476(3) 0.74901(18) 0.0334(11) Uani 1 1 d . . .
H69 H 0.5988 0.3521 0.7649 0.040 Uiso 1 1 calc R . .
C70 C 0.6354(5) 0.1567(3) 0.6793(2) 0.0335(12) Uani 1 1 d . . .
H70A H 0.5690 0.1170 0.6806 0.050 Uiso 1 1 calc R . .
H70B H 0.7173 0.1351 0.6903 0.050 Uiso 1 1 calc R . .
H70C H 0.6441 0.1753 0.6454 0.050 Uiso 1 1 calc R . .
C71 C 0.0590(5) 0.2442(3) 0.80549(17) 0.0373(12) Uani 1 1 d . . .
C72 C -0.0629(5) 0.2508(4) 0.8327(2) 0.0533(16) Uani 1 1 d . . .
H72A H -0.0453 0.2663 0.8667 0.080 Uiso 1 1 calc R . .
H72B H -0.1069 0.2011 0.8326 0.080 Uiso 1 1 calc R . .
H72C H -0.1174 0.2895 0.8169 0.080 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N6 2.029(4) . ?
Ir1 N5 2.037(3) . ?
Ir1 N3 2.049(3) . ?
Ir1 N1 2.049(3) . ?
Ir1 Cl1 2.3429(12) . ?
Ir1 Cl2 2.3550(10) . ?
N1 C5 1.355(5) . ?
N1 N2 1.371(5) . ?
N2 C3 1.357(5) . ?
N2 C1 1.455(5) . ?
N3 C10 1.337(5) . ?
N3 N4 1.364(5) . ?
N4 C8 1.349(6) . ?
N4 C1 1.453(5) . ?
N5 C12 1.344(5) . ?
N5 C13 1.488(5) . ?
N6 C21 1.085(6) . ?
O1 C12 1.242(5) . ?
C1 C12 1.535(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.486(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.359(6) . ?
C4 C5 1.402(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.476(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.492(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.374(6) . ?
C9 C10 1.380(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.500(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.502(6) . ?
C13 C20 1.540(6) . ?
C13 H13 1.0000 . ?
C14 C15 1.385(7) . ?
C14 C19 1.398(6) . ?
C15 C16 1.375(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.353(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.473(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Ir2 N56 2.028(4) . ?
Ir2 N51 2.045(4) . ?
Ir2 N55 2.054(3) . ?
Ir2 N53 2.058(4) . ?
Ir2 Cl52 2.3420(13) . ?
Ir2 Cl51 2.3493(13) . ?
N51 C55 1.340(6) . ?
N51 N52 1.372(5) . ?
N52 C53 1.360(5) . ?
N52 C51 1.432(5) . ?
N53 C60 1.335(6) . ?
N53 N54 1.367(5) . ?
N54 C58 1.349(6) . ?
N54 C51 1.468(6) . ?
N55 C62 1.319(6) . ?
N55 C63 1.489(6) . ?
N56 C71 1.114(6) . ?
O51 C62 1.234(5) . ?
C51 C62 1.536(6) . ?
C51 H51 1.0000 . ?
C52 C53 1.485(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.366(6) . ?
C54 C55 1.396(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.492(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.491(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.372(7) . ?
C59 C60 1.390(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.499(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C63 C70 1.513(6) . ?
C63 C64 1.531(6) . ?
C63 H63 1.0000 . ?
C64 C65 1.380(7) . ?
C64 C69 1.391(7) . ?
C65 C66 1.377(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.399(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.384(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.376(7) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.475(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Ir1 N5 177.77(15) . . ?
N6 Ir1 N3 90.66(14) . . ?
N5 Ir1 N3 87.61(14) . . ?
N6 Ir1 N1 91.08(14) . . ?
N5 Ir1 N1 87.41(13) . . ?
N3 Ir1 N1 86.80(14) . . ?
N6 Ir1 Cl1 90.33(12) . . ?
N5 Ir1 Cl1 91.38(10) . . ?
N3 Ir1 Cl1 178.90(10) . . ?
N1 Ir1 Cl1 92.70(10) . . ?
N6 Ir1 Cl2 88.97(11) . . ?
N5 Ir1 Cl2 92.52(10) . . ?
N3 Ir1 Cl2 92.37(10) . . ?
N1 Ir1 Cl2 179.16(11) . . ?
Cl1 Ir1 Cl2 88.13(4) . . ?
C5 N1 N2 106.2(3) . . ?
C5 N1 Ir1 136.6(3) . . ?
N2 N1 Ir1 116.7(2) . . ?
C3 N2 N1 111.4(3) . . ?
C3 N2 C1 130.6(4) . . ?
N1 N2 C1 118.0(3) . . ?
C10 N3 N4 106.1(4) . . ?
C10 N3 Ir1 137.2(3) . . ?
N4 N3 Ir1 116.6(3) . . ?
C8 N4 N3 110.9(3) . . ?
C8 N4 C1 130.5(4) . . ?
N3 N4 C1 118.5(3) . . ?
C12 N5 C13 116.6(3) . . ?
C12 N5 Ir1 120.0(3) . . ?
C13 N5 Ir1 123.3(3) . . ?
C21 N6 Ir1 172.0(4) . . ?
N4 C1 N2 110.1(3) . . ?
N4 C1 C12 111.7(3) . . ?
N2 C1 C12 111.4(3) . . ?
N4 C1 H1 107.8 . . ?
N2 C1 H1 107.8 . . ?
C12 C1 H1 107.8 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 105.8(4) . . ?
N2 C3 C2 123.0(4) . . ?
C4 C3 C2 131.2(4) . . ?
C3 C4 C5 108.8(4) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
N1 C5 C4 107.8(4) . . ?
N1 C5 C6 123.2(4) . . ?
C4 C5 C6 129.0(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C9 106.2(4) . . ?
N4 C8 C7 123.7(4) . . ?
C9 C8 C7 130.0(5) . . ?
C8 C9 C10 107.2(4) . . ?
C8 C9 H9 126.4 . . ?
C10 C9 H9 126.4 . . ?
N3 C10 C9 109.6(4) . . ?
N3 C10 C11 123.8(4) . . ?
C9 C10 C11 126.5(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 N5 127.7(4) . . ?
O1 C12 C1 117.7(4) . . ?
N5 C12 C1 114.6(3) . . ?
N5 C13 C14 113.3(4) . . ?
N5 C13 C20 110.9(3) . . ?
C14 C13 C20 114.8(4) . . ?
N5 C13 H13 105.7 . . ?
C14 C13 H13 105.7 . . ?
C20 C13 H13 105.7 . . ?
C15 C14 C19 116.7(5) . . ?
C15 C14 C13 119.6(4) . . ?
C19 C14 C13 123.7(5) . . ?
C16 C15 C14 122.3(5) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 118.9(5) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.8(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C14 121.5(5) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 C22 178.4(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N56 Ir2 N51 90.75(15) . . ?
N56 Ir2 N55 176.61(17) . . ?
N51 Ir2 N55 87.95(14) . . ?
N56 Ir2 N53 91.06(16) . . ?
N51 Ir2 N53 88.03(15) . . ?
N55 Ir2 N53 85.77(16) . . ?
N56 Ir2 Cl52 88.23(11) . . ?
N51 Ir2 Cl52 178.39(11) . . ?
N55 Ir2 Cl52 93.13(10) . . ?
N53 Ir2 Cl52 93.23(12) . . ?
N56 Ir2 Cl51 92.66(13) . . ?
N51 Ir2 Cl51 90.51(10) . . ?
N55 Ir2 Cl51 90.48(12) . . ?
N53 Ir2 Cl51 176.02(11) . . ?
Cl52 Ir2 Cl51 88.30(5) . . ?
C55 N51 N52 107.3(4) . . ?
C55 N51 Ir2 135.5(3) . . ?
N52 N51 Ir2 116.7(3) . . ?
C53 N52 N51 109.8(4) . . ?
C53 N52 C51 132.1(4) . . ?
N51 N52 C51 118.1(4) . . ?
C60 N53 N54 106.1(4) . . ?
C60 N53 Ir2 138.1(4) . . ?
N54 N53 Ir2 115.8(3) . . ?
C58 N54 N53 111.1(4) . . ?
C58 N54 C51 130.1(4) . . ?
N53 N54 C51 118.8(4) . . ?
C62 N55 C63 117.9(4) . . ?
C62 N55 Ir2 119.6(3) . . ?
C63 N55 Ir2 122.4(3) . . ?
C71 N56 Ir2 171.5(5) . . ?
N52 C51 N54 109.2(3) . . ?
N52 C51 C62 112.9(3) . . ?
N54 C51 C62 110.9(4) . . ?
N52 C51 H51 107.9 . . ?
N54 C51 H51 107.9 . . ?
C62 C51 H51 107.9 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N52 C53 C54 106.6(4) . . ?
N52 C53 C52 121.8(4) . . ?
C54 C53 C52 131.5(4) . . ?
C53 C54 C55 107.9(4) . . ?
C53 C54 H54 126.0 . . ?
C55 C54 H54 126.0 . . ?
N51 C55 C54 108.2(4) . . ?
N51 C55 C56 124.2(4) . . ?
C54 C55 C56 127.5(4) . . ?
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 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N54 C58 C59 106.2(5) . . ?
N54 C58 C57 123.2(5) . . ?
C59 C58 C57 130.6(5) . . ?
C58 C59 C60 107.2(5) . . ?
C58 C59 H59 126.4 . . ?
C60 C59 H59 126.4 . . ?
N53 C60 C59 109.4(5) . . ?
N53 C60 C61 123.9(5) . . ?
C59 C60 C61 126.7(5) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O51 C62 N55 128.0(4) . . ?
O51 C62 C51 116.6(4) . . ?
N55 C62 C51 115.4(4) . . ?
N55 C63 C70 111.7(4) . . ?
N55 C63 C64 111.8(4) . . ?
C70 C63 C64 114.8(4) . . ?
N55 C63 H63 105.9 . . ?
C70 C63 H63 105.9 . . ?
C64 C63 H63 105.9 . . ?
C65 C64 C69 116.9(5) . . ?
C65 C64 C63 122.8(4) . . ?
C69 C64 C63 120.2(4) . . ?
C66 C65 C64 121.6(5) . . ?
C66 C65 H65 119.2 . . ?
C64 C65 H65 119.2 . . ?
C65 C66 C67 120.5(5) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C68 C67 C66 118.6(5) . . ?
C68 C67 H67 120.7 . . ?
C66 C67 H67 120.7 . . ?
C69 C68 C67 119.5(5) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C68 C69 C64 122.7(5) . . ?
C68 C69 H69 118.7 . . ?
C64 C69 H69 118.7 . . ?
C63 C70 H70A 109.5 . . ?
C63 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C63 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N56 C71 C72 178.4(6) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Ir1 N1 C5 -39.2(4) . . . . ?
N5 Ir1 N1 C5 142.4(4) . . . . ?
N3 Ir1 N1 C5 -129.8(4) . . . . ?
Cl1 Ir1 N1 C5 51.2(4) . . . . ?
N6 Ir1 N1 N2 131.6(3) . . . . ?
N5 Ir1 N1 N2 -46.8(3) . . . . ?
N3 Ir1 N1 N2 41.0(3) . . . . ?
Cl1 Ir1 N1 N2 -138.0(3) . . . . ?
C5 N1 N2 C3 1.0(5) . . . . ?
Ir1 N1 N2 C3 -172.4(3) . . . . ?
C5 N1 N2 C1 179.3(3) . . . . ?
Ir1 N1 N2 C1 5.9(4) . . . . ?
N6 Ir1 N3 C10 46.3(4) . . . . ?
N5 Ir1 N3 C10 -135.1(4) . . . . ?
N1 Ir1 N3 C10 137.4(4) . . . . ?
N6 Ir1 N3 N4 -137.9(3) . . . . ?
N5 Ir1 N3 N4 40.7(3) . . . . ?
N1 Ir1 N3 N4 -46.9(3) . . . . ?
Cl2 Ir1 N3 N4 133.1(2) . . . . ?
C10 N3 N4 C8 -0.7(5) . . . . ?
Ir1 N3 N4 C8 -177.7(3) . . . . ?
C10 N3 N4 C1 -177.8(3) . . . . ?
Ir1 N3 N4 C1 5.2(4) . . . . ?
N3 Ir1 N5 C12 -46.7(3) . . . . ?
N1 Ir1 N5 C12 40.2(3) . . . . ?
Cl1 Ir1 N5 C12 132.8(3) . . . . ?
Cl2 Ir1 N5 C12 -139.0(3) . . . . ?
N3 Ir1 N5 C13 136.6(3) . . . . ?
N1 Ir1 N5 C13 -136.5(3) . . . . ?
Cl1 Ir1 N5 C13 -43.9(3) . . . . ?
Cl2 Ir1 N5 C13 44.3(3) . . . . ?
C8 N4 C1 N2 -117.1(5) . . . . ?
N3 N4 C1 N2 59.3(4) . . . . ?
C8 N4 C1 C12 118.6(5) . . . . ?
N3 N4 C1 C12 -65.0(4) . . . . ?
C3 N2 C1 N4 111.8(5) . . . . ?
N1 N2 C1 N4 -66.1(4) . . . . ?
C3 N2 C1 C12 -123.7(5) . . . . ?
N1 N2 C1 C12 58.3(5) . . . . ?
N1 N2 C3 C4 -1.1(5) . . . . ?
C1 N2 C3 C4 -179.2(4) . . . . ?
N1 N2 C3 C2 179.2(4) . . . . ?
C1 N2 C3 C2 1.1(7) . . . . ?
N2 C3 C4 C5 0.8(5) . . . . ?
C2 C3 C4 C5 -179.5(5) . . . . ?
N2 N1 C5 C4 -0.5(5) . . . . ?
Ir1 N1 C5 C4 171.0(3) . . . . ?
N2 N1 C5 C6 179.6(4) . . . . ?
Ir1 N1 C5 C6 -9.0(7) . . . . ?
C3 C4 C5 N1 -0.2(5) . . . . ?
C3 C4 C5 C6 179.8(4) . . . . ?
N3 N4 C8 C9 1.4(5) . . . . ?
C1 N4 C8 C9 178.0(4) . . . . ?
N3 N4 C8 C7 -179.1(4) . . . . ?
C1 N4 C8 C7 -2.5(7) . . . . ?
N4 C8 C9 C10 -1.5(5) . . . . ?
C7 C8 C9 C10 179.1(5) . . . . ?
N4 N3 C10 C9 -0.2(5) . . . . ?
Ir1 N3 C10 C9 175.8(3) . . . . ?
N4 N3 C10 C11 174.9(4) . . . . ?
Ir1 N3 C10 C11 -9.0(7) . . . . ?
C8 C9 C10 N3 1.1(5) . . . . ?
C8 C9 C10 C11 -173.9(4) . . . . ?
C13 N5 C12 O1 0.9(7) . . . . ?
Ir1 N5 C12 O1 -176.1(3) . . . . ?
C13 N5 C12 C1 -177.2(3) . . . . ?
Ir1 N5 C12 C1 5.8(5) . . . . ?
N4 C1 C12 O1 -120.4(4) . . . . ?
N2 C1 C12 O1 116.1(4) . . . . ?
N4 C1 C12 N5 57.9(5) . . . . ?
N2 C1 C12 N5 -65.6(5) . . . . ?
C12 N5 C13 C14 60.9(5) . . . . ?
Ir1 N5 C13 C14 -122.3(3) . . . . ?
C12 N5 C13 C20 -69.9(5) . . . . ?
Ir1 N5 C13 C20 106.9(4) . . . . ?
N5 C13 C14 C15 59.2(5) . . . . ?
C20 C13 C14 C15 -171.9(4) . . . . ?
N5 C13 C14 C19 -123.5(5) . . . . ?
C20 C13 C14 C19 5.4(6) . . . . ?
C19 C14 C15 C16 -1.5(7) . . . . ?
C13 C14 C15 C16 176.0(5) . . . . ?
C14 C15 C16 C17 1.5(8) . . . . ?
C15 C16 C17 C18 -0.4(9) . . . . ?
C16 C17 C18 C19 -0.8(9) . . . . ?
C17 C18 C19 C14 0.9(9) . . . . ?
C15 C14 C19 C18 0.2(8) . . . . ?
C13 C14 C19 C18 -177.1(5) . . . . ?
N56 Ir2 N51 C55 -40.8(4) . . . . ?
N55 Ir2 N51 C55 142.3(4) . . . . ?
N53 Ir2 N51 C55 -131.8(4) . . . . ?
N56 Ir2 N51 N52 130.7(3) . . . . ?
N55 Ir2 N51 N52 -46.2(3) . . . . ?
N53 Ir2 N51 N52 39.6(3) . . . . ?
C55 N51 N52 C53 0.1(5) . . . . ?
Ir2 N51 N52 C53 -173.6(3) . . . . ?
C55 N51 N52 C51 -179.1(4) . . . . ?
Ir2 N51 N52 C51 7.2(5) . . . . ?
N56 Ir2 N53 C60 47.5(5) . . . . ?
N51 Ir2 N53 C60 138.3(5) . . . . ?
N55 Ir2 N53 C60 -133.6(5) . . . . ?
Cl52 Ir2 N53 C60 -40.7(5) . . . . ?
N56 Ir2 N53 N54 -133.4(3) . . . . ?
N51 Ir2 N53 N54 -42.7(3) . . . . ?
Cl52 Ir2 N53 N54 138.3(3) . . . . ?
C60 N53 N54 C58 0.7(5) . . . . ?
Ir2 N53 N54 C58 -178.6(3) . . . . ?
C60 N53 N54 C51 179.3(4) . . . . ?
Ir2 N53 N54 C51 -0.1(5) . . . . ?
N51 Ir2 N55 C62 38.1(4) . . . . ?
N53 Ir2 N55 C62 -50.1(4) . . . . ?
Cl52 Ir2 N55 C62 -143.1(3) . . . . ?
Cl51 Ir2 N55 C62 128.5(3) . . . . ?
N51 Ir2 N55 C63 -139.0(3) . . . . ?
N53 Ir2 N55 C63 132.8(4) . . . . ?
Cl52 Ir2 N55 C63 39.8(3) . . . . ?
Cl51 Ir2 N55 C63 -48.5(3) . . . . ?
C53 N52 C51 N54 113.5(5) . . . . ?
N51 N52 C51 N54 -67.5(5) . . . . ?
C53 N52 C51 C62 -122.6(5) . . . . ?
N51 N52 C51 C62 56.4(5) . . . . ?
C58 N54 C51 N52 -118.4(5) . . . . ?
N53 N54 C51 N52 63.4(5) . . . . ?
C58 N54 C51 C62 116.5(5) . . . . ?
N53 N54 C51 C62 -61.7(5) . . . . ?
N51 N52 C53 C54 -1.4(5) . . . . ?
C51 N52 C53 C54 177.7(4) . . . . ?
N51 N52 C53 C52 175.6(4) . . . . ?
C51 N52 C53 C52 -5.3(7) . . . . ?
N52 C53 C54 C55 2.0(5) . . . . ?
C52 C53 C54 C55 -174.6(5) . . . . ?
N52 N51 C55 C54 1.1(5) . . . . ?
Ir2 N51 C55 C54 173.1(3) . . . . ?
N52 N51 C55 C56 -176.7(4) . . . . ?
Ir2 N51 C55 C56 -4.7(7) . . . . ?
C53 C54 C55 N51 -2.0(5) . . . . ?
C53 C54 C55 C56 175.8(5) . . . . ?
N53 N54 C58 C59 -0.8(6) . . . . ?
C51 N54 C58 C59 -179.1(5) . . . . ?
N53 N54 C58 C57 179.6(5) . . . . ?
C51 N54 C58 C57 1.2(9) . . . . ?
N54 C58 C59 C60 0.5(7) . . . . ?
C57 C58 C59 C60 -179.9(6) . . . . ?
N54 N53 C60 C59 -0.4(6) . . . . ?
Ir2 N53 C60 C59 178.8(4) . . . . ?
N54 N53 C60 C61 179.2(5) . . . . ?
Ir2 N53 C60 C61 -1.6(9) . . . . ?
C58 C59 C60 N53 -0.1(7) . . . . ?
C58 C59 C60 C61 -179.7(6) . . . . ?
C63 N55 C62 O51 2.6(7) . . . . ?
Ir2 N55 C62 O51 -174.5(4) . . . . ?
C63 N55 C62 C51 -175.6(4) . . . . ?
Ir2 N55 C62 C51 7.2(5) . . . . ?
N52 C51 C62 O51 115.9(4) . . . . ?
N54 C51 C62 O51 -121.2(4) . . . . ?
N52 C51 C62 N55 -65.7(5) . . . . ?
N54 C51 C62 N55 57.3(5) . . . . ?
C62 N55 C63 C70 -65.3(5) . . . . ?
Ir2 N55 C63 C70 111.8(4) . . . . ?
C62 N55 C63 C64 64.9(5) . . . . ?
Ir2 N55 C63 C64 -118.1(4) . . . . ?
N55 C63 C64 C65 -128.3(5) . . . . ?
C70 C63 C64 C65 0.3(7) . . . . ?
N55 C63 C64 C69 54.7(6) . . . . ?
C70 C63 C64 C69 -176.7(4) . . . . ?
C69 C64 C65 C66 2.2(8) . . . . ?
C63 C64 C65 C66 -174.9(5) . . . . ?
C64 C65 C66 C67 0.3(9) . . . . ?
C65 C66 C67 C68 -2.5(9) . . . . ?
C66 C67 C68 C69 2.1(9) . . . . ?
C67 C68 C69 C64 0.5(8) . . . . ?
C65 C64 C69 C68 -2.6(7) . . . . ?
C63 C64 C69 C68 174.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.310
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.119
_exptl_crystal_recrystallization_method 'Liquid-Liquid diffusion'
####################################################################### 
# 
# 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_jcm0911a
_database_code_depnum_ccdc_archive 'CCDC 1012292'
_audit_update_record             
;
2014-07-04 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;


#=========================================================================
# Data for compound 6 (local labelling jcm0911a)
#========================================================================= 

_vrf_CHEMW01_jcm0911a            
;
PROBLEM: The ratio of given/expected molecular weight as... range 0.90 <> 1.10 
RESPONSE: The reason of the difference between reported and calculated molecular
weights is due to the atoms belonging to the highly disordered solvent molecules
have not ben located whithin the Fourier electron density map. Instead, they 
have been treated as a diffuse contribution to the overall scattering without 
specific atom positions by SQUEEZE/PLATON.
;

_vrf_CHEMW03_jcm0911a            
;
PROBLEM: The ratio of given/expected molecular weight as... range 0.90 <> 1.10
RESPONSE: The reason of the difference between reported and calculated molecular
weights is due to the atoms belonging to the highly disordered solvent molecules
have not ben located whithin the Fourier electron density map. Instead, they 
have been treated as a diffuse contribution to the overall scattering without 
specific atom positions by SQUEEZE/PLATON.
;

_vrf_PLAT041_jcm0911a            
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ          ? 
RESPONSE: The reason of the difference between reported and calculated molecular
weights is due to the atoms belonging to the highly disordered solvent molecules
have not ben located whithin the Fourier electron density map. Instead, they 
have been treated as a diffuse contribution to the overall scattering without 
specific atom positions by SQUEEZE/PLATON.
;

_vrf_PLAT043_jcm0911a            
;
PROBLEM: Check Reported Molecular Weight ................     657.63
RESPONSE: The reason of the difference between reported and calculated molecular
weights is due to the atoms belonging to the highly disordered solvent molecules
have not ben located whithin the Fourier electron density map. Instead, they 
have been treated as a diffuse contribution to the overall scattering without 
specific atom positions by SQUEEZE/PLATON.
;




_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H25 Ir N4 O3, H12 O6'
_chemical_formula_sum            'C31 H25 Ir N4 O9'
_chemical_formula_weight         657.63

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   13.2553(5)
_cell_length_b                   12.9876(7)
_cell_length_c                   13.5364(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.435(3)
_cell_angle_gamma                90.00
_cell_volume                     2235.14(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4550
_cell_measurement_theta_min      4.79
_cell_measurement_theta_max      30.10

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    5.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2230
_exptl_absorpt_correction_T_max  0.5328

_exptl_absorpt_process_details   
; 
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA. 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 'Bruker-Nonius X8kappa APEX II CCD area detector'
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9367
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.49
_diffrn_reflns_theta_max         25.24
_reflns_number_total             3978
_reflns_number_gt                3344
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.320 -0.159 0.328 77 14 ' '
2 0.680 0.159 0.672 77 14 ' '
3 0.680 0.341 0.172 77 14 ' '
4 0.320 0.659 0.828 77 14 ' '
_platon_squeeze_details          
;
The unit cell contains 6 molecules of water which have been treated as a 
diffuse contribution to the overall scattering without specific atom positions
by SQUEEZE/PLATON. These solvent molecules are allocated in four accesible
voids of 77 A3 (1.5 molecules per void). 
;


_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)+(0.1108P)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         3978
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1609
_refine_ls_wR_factor_gt          0.1541
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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 0.25579(3) 0.05961(2) 0.82447(2) 0.03289(19) Uani 1 1 d . . .
N1 N 0.1602(7) -0.0258(5) 0.9035(6) 0.0400(18) Uani 1 1 d . . .
N2 N 0.0576(7) -0.0395(5) 0.8531(7) 0.044(2) Uani 1 1 d . . .
N3 N 0.1678(6) -0.0269(5) 0.6922(6) 0.0356(16) Uani 1 1 d . . .
N4 N 0.0635(7) -0.0407(5) 0.6794(6) 0.0413(19) Uani 1 1 d . . .
O1 O 0.1252(4) 0.1561(4) 0.7838(5) 0.0327(13) Uani 1 1 d . . .
O2 O -0.0471(6) 0.1770(5) 0.7340(6) 0.0592(19) Uani 1 1 d . . .
O3 O 0.4546(8) -0.0562(7) 0.8860(8) 0.086(3) Uani 1 1 d . . .
C1 C 0.0144(8) 0.0039(6) 0.7529(8) 0.042(2) Uani 1 1 d . . .
H1 H -0.0627 -0.0108 0.7296 0.051 Uiso 1 1 calc R . .
C2 C -0.1021(12) -0.1256(8) 0.8738(11) 0.073(4) Uani 1 1 d . . .
H2A H -0.1122 -0.1754 0.8175 0.109 Uiso 1 1 calc R . .
H2B H -0.1447 -0.0642 0.8491 0.109 Uiso 1 1 calc R . .
H2C H -0.1239 -0.1566 0.9306 0.109 Uiso 1 1 calc R . .
C3 C 0.0079(10) -0.0969(7) 0.9097(9) 0.052(3) Uani 1 1 d . . .
C4 C 0.0819(10) -0.1199(6) 0.9977(9) 0.058(3) Uani 1 1 d . . .
H4 H 0.0704 -0.1579 1.0535 0.069 Uiso 1 1 calc R . .
C5 C 0.1839(11) -0.0767(7) 0.9938(9) 0.053(3) Uani 1 1 d . . .
C6 C 0.2858(12) -0.0813(9) 1.0674(9) 0.066(4) Uani 1 1 d . . .
H6A H 0.3258 -0.1388 1.0503 0.099 Uiso 1 1 calc R . .
H6B H 0.2778 -0.0915 1.1365 0.099 Uiso 1 1 calc R . .
H6C H 0.3235 -0.0167 1.0655 0.099 Uiso 1 1 calc R . .
C7 C -0.0974(9) -0.1260(8) 0.5643(9) 0.057(3) Uani 1 1 d . . .
H7A H -0.1091 -0.1783 0.6121 0.086 Uiso 1 1 calc R . .
H7B H -0.1180 -0.1537 0.4941 0.086 Uiso 1 1 calc R . .
H7C H -0.1397 -0.0649 0.5674 0.086 Uiso 1 1 calc R . .
C8 C 0.0147(9) -0.0978(7) 0.5931(8) 0.049(2) Uani 1 1 d . . .
C9 C 0.1002(9) -0.1211(6) 0.5530(7) 0.049(3) Uani 1 1 d . . .
H9 H 0.0956 -0.1608 0.4930 0.059 Uiso 1 1 calc R . .
C10 C 0.1886(10) -0.0781(6) 0.6134(8) 0.047(3) Uani 1 1 d . . .
C11 C 0.2962(10) -0.0823(8) 0.6019(9) 0.056(3) Uani 1 1 d . . .
H11A H 0.2938 -0.0661 0.5306 0.084 Uiso 1 1 calc R . .
H11B H 0.3251 -0.1516 0.6191 0.084 Uiso 1 1 calc R . .
H11C H 0.3408 -0.0321 0.6483 0.084 Uiso 1 1 calc R . .
C12 C 0.0311(7) 0.1223(6) 0.7563(7) 0.038(2) Uani 1 1 d . . .
C13 C 0.3223(9) 0.1600(7) 0.7422(7) 0.047(2) Uani 1 1 d . . .
H13A H 0.3787 0.1244 0.7208 0.056 Uiso 1 1 calc R . .
H13B H 0.2682 0.1828 0.6794 0.056 Uiso 1 1 calc R . .
C14 C 0.3672(8) 0.2520(7) 0.8074(8) 0.047(2) Uani 1 1 d . . .
C15 C 0.3630(8) 0.2538(7) 0.9041(7) 0.043(2) Uani 1 1 d . . .
C16 C 0.3172(8) 0.1625(6) 0.9426(7) 0.041(2) Uani 1 1 d . . .
H16A H 0.2609 0.1853 0.9727 0.050 Uiso 1 1 calc R . .
H16B H 0.3724 0.1280 0.9975 0.050 Uiso 1 1 calc R . .
C17 C 0.4150(11) 0.3326(10) 0.7540(10) 0.072(4) Uani 1 1 d . . .
H17A H 0.3590 0.3679 0.7020 0.107 Uiso 1 1 calc R . .
H17B H 0.4631 0.2995 0.7205 0.107 Uiso 1 1 calc R . .
H17C H 0.4538 0.3827 0.8047 0.107 Uiso 1 1 calc R . .
C18 C 0.4037(11) 0.3378(9) 0.9796(9) 0.070(3) Uani 1 1 d . . .
H18A H 0.4669 0.3141 1.0317 0.105 Uiso 1 1 calc R . .
H18B H 0.3498 0.3569 1.0132 0.105 Uiso 1 1 calc R . .
H18C H 0.4211 0.3979 0.9437 0.105 Uiso 1 1 calc R . .
C19 C 0.3755(9) -0.0131(9) 0.8626(8) 0.054(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C19 1.793(11) . ?
Ir1 C13 2.066(8) . ?
Ir1 C16 2.066(9) . ?
Ir1 O1 2.081(5) . ?
Ir1 N3 2.156(8) . ?
Ir1 N1 2.180(7) . ?
N1 C5 1.345(13) . ?
N1 N2 1.349(12) . ?
N2 C3 1.365(12) . ?
N2 C1 1.430(13) . ?
N3 C10 1.349(12) . ?
N3 N4 1.355(11) . ?
N4 C8 1.379(13) . ?
N4 C1 1.455(12) . ?
O1 C12 1.275(11) . ?
O2 C12 1.222(11) . ?
O3 C19 1.151(14) . ?
C1 C12 1.552(12) . ?
C1 H1 1.0000 . ?
C2 C3 1.449(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.345(17) . ?
C4 C5 1.480(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.435(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.471(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.421(15) . ?
C9 C10 1.347(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.478(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.505(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.327(13) . ?
C14 C17 1.510(14) . ?
C15 C18 1.489(14) . ?
C15 C16 1.492(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Ir1 C13 90.6(5) . . ?
C19 Ir1 C16 89.7(4) . . ?
C13 Ir1 C16 82.8(3) . . ?
C19 Ir1 O1 174.7(4) . . ?
C13 Ir1 O1 85.8(3) . . ?
C16 Ir1 O1 86.1(3) . . ?
C19 Ir1 N3 101.0(4) . . ?
C13 Ir1 N3 95.4(3) . . ?
C16 Ir1 N3 169.1(3) . . ?
O1 Ir1 N3 83.1(3) . . ?
C19 Ir1 N1 100.4(4) . . ?
C13 Ir1 N1 169.0(4) . . ?
C16 Ir1 N1 96.0(3) . . ?
O1 Ir1 N1 83.2(3) . . ?
N3 Ir1 N1 83.7(3) . . ?
C5 N1 N2 109.8(8) . . ?
C5 N1 Ir1 132.6(8) . . ?
N2 N1 Ir1 117.4(6) . . ?
N1 N2 C3 111.4(9) . . ?
N1 N2 C1 120.3(7) . . ?
C3 N2 C1 128.3(10) . . ?
C10 N3 N4 105.2(8) . . ?
C10 N3 Ir1 136.8(7) . . ?
N4 N3 Ir1 117.9(5) . . ?
N3 N4 C8 113.4(8) . . ?
N3 N4 C1 119.8(7) . . ?
C8 N4 C1 126.8(9) . . ?
C12 O1 Ir1 122.8(5) . . ?
N2 C1 N4 110.8(8) . . ?
N2 C1 C12 110.3(7) . . ?
N4 C1 C12 109.1(6) . . ?
N2 C1 H1 108.9 . . ?
N4 C1 H1 108.9 . . ?
C12 C1 H1 108.9 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N2 105.7(11) . . ?
C4 C3 C2 130.7(10) . . ?
N2 C3 C2 123.5(12) . . ?
C3 C4 C5 109.2(9) . . ?
C3 C4 H4 125.4 . . ?
C5 C4 H4 125.4 . . ?
N1 C5 C6 125.7(11) . . ?
N1 C5 C4 103.7(11) . . ?
C6 C5 C4 130.6(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C9 101.7(9) . . ?
N4 C8 C7 123.8(10) . . ?
C9 C8 C7 134.4(10) . . ?
C10 C9 C8 109.3(9) . . ?
C10 C9 H9 125.3 . . ?
C8 C9 H9 125.3 . . ?
C9 C10 N3 110.3(10) . . ?
C9 C10 C11 128.3(9) . . ?
N3 C10 C11 121.4(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 O1 124.3(7) . . ?
O2 C12 C1 117.7(8) . . ?
O1 C12 C1 118.0(8) . . ?
C14 C13 Ir1 110.1(6) . . ?
C14 C13 H13A 109.6 . . ?
Ir1 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
Ir1 C13 H13B 109.6 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 C13 118.2(8) . . ?
C15 C14 C17 127.0(9) . . ?
C13 C14 C17 114.9(8) . . ?
C14 C15 C18 125.6(9) . . ?
C14 C15 C16 117.8(8) . . ?
C18 C15 C16 116.6(8) . . ?
C15 C16 Ir1 110.7(6) . . ?
C15 C16 H16A 109.5 . . ?
Ir1 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
Ir1 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 Ir1 177.0(12) . . ?

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
C19 Ir1 N1 C5 33.6(9) . . . . ?
C13 Ir1 N1 C5 -140.7(16) . . . . ?
C16 Ir1 N1 C5 -57.3(9) . . . . ?
O1 Ir1 N1 C5 -142.5(8) . . . . ?
N3 Ir1 N1 C5 133.7(8) . . . . ?
C19 Ir1 N1 N2 -140.8(7) . . . . ?
C13 Ir1 N1 N2 45(2) . . . . ?
C16 Ir1 N1 N2 128.4(6) . . . . ?
O1 Ir1 N1 N2 43.1(6) . . . . ?
N3 Ir1 N1 N2 -40.7(6) . . . . ?
C5 N1 N2 C3 2.4(10) . . . . ?
Ir1 N1 N2 C3 178.0(5) . . . . ?
C5 N1 N2 C1 -177.5(8) . . . . ?
Ir1 N1 N2 C1 -1.9(10) . . . . ?
C19 Ir1 N3 C10 -37.3(10) . . . . ?
C13 Ir1 N3 C10 54.3(9) . . . . ?
C16 Ir1 N3 C10 134.2(15) . . . . ?
O1 Ir1 N3 C10 139.4(9) . . . . ?
N1 Ir1 N3 C10 -136.7(9) . . . . ?
C19 Ir1 N3 N4 140.1(7) . . . . ?
C13 Ir1 N3 N4 -128.3(6) . . . . ?
C16 Ir1 N3 N4 -48.4(19) . . . . ?
O1 Ir1 N3 N4 -43.2(6) . . . . ?
N1 Ir1 N3 N4 40.7(6) . . . . ?
C10 N3 N4 C8 -1.3(10) . . . . ?
Ir1 N3 N4 C8 -179.4(6) . . . . ?
C10 N3 N4 C1 179.2(8) . . . . ?
Ir1 N3 N4 C1 1.0(10) . . . . ?
C13 Ir1 O1 C12 138.8(7) . . . . ?
C16 Ir1 O1 C12 -138.1(7) . . . . ?
N3 Ir1 O1 C12 42.8(7) . . . . ?
N1 Ir1 O1 C12 -41.6(7) . . . . ?
N1 N2 C1 N4 63.4(10) . . . . ?
C3 N2 C1 N4 -116.4(10) . . . . ?
N1 N2 C1 C12 -57.5(10) . . . . ?
C3 N2 C1 C12 122.6(9) . . . . ?
N3 N4 C1 N2 -63.2(10) . . . . ?
C8 N4 C1 N2 117.3(10) . . . . ?
N3 N4 C1 C12 58.5(11) . . . . ?
C8 N4 C1 C12 -121.0(9) . . . . ?
N1 N2 C3 C4 -0.3(10) . . . . ?
C1 N2 C3 C4 179.6(8) . . . . ?
N1 N2 C3 C2 -178.7(8) . . . . ?
C1 N2 C3 C2 1.2(14) . . . . ?
N2 C3 C4 C5 -1.8(10) . . . . ?
C2 C3 C4 C5 176.5(10) . . . . ?
N2 N1 C5 C6 179.0(9) . . . . ?
Ir1 N1 C5 C6 4.3(15) . . . . ?
N2 N1 C5 C4 -3.2(9) . . . . ?
Ir1 N1 C5 C4 -177.9(6) . . . . ?
C3 C4 C5 N1 3.1(10) . . . . ?
C3 C4 C5 C6 -179.2(10) . . . . ?
N3 N4 C8 C9 1.2(10) . . . . ?
C1 N4 C8 C9 -179.3(8) . . . . ?
N3 N4 C8 C7 178.0(8) . . . . ?
C1 N4 C8 C7 -2.5(14) . . . . ?
N4 C8 C9 C10 -0.7(10) . . . . ?
C7 C8 C9 C10 -177.0(10) . . . . ?
C8 C9 C10 N3 0.0(11) . . . . ?
C8 C9 C10 C11 179.7(9) . . . . ?
N4 N3 C10 C9 0.8(10) . . . . ?
Ir1 N3 C10 C9 178.4(6) . . . . ?
N4 N3 C10 C11 -179.0(8) . . . . ?
Ir1 N3 C10 C11 -1.4(14) . . . . ?
Ir1 O1 C12 O2 178.5(7) . . . . ?
Ir1 O1 C12 C1 -0.3(10) . . . . ?
N2 C1 C12 O2 -117.8(10) . . . . ?
N4 C1 C12 O2 120.3(10) . . . . ?
N2 C1 C12 O1 61.1(10) . . . . ?
N4 C1 C12 O1 -60.8(11) . . . . ?
C19 Ir1 C13 C14 -94.6(8) . . . . ?
C16 Ir1 C13 C14 -5.0(7) . . . . ?
O1 Ir1 C13 C14 81.6(7) . . . . ?
N3 Ir1 C13 C14 164.3(7) . . . . ?
N1 Ir1 C13 C14 80(2) . . . . ?
Ir1 C13 C14 C15 3.1(12) . . . . ?
Ir1 C13 C14 C17 -178.1(8) . . . . ?
C13 C14 C15 C18 179.7(11) . . . . ?
C17 C14 C15 C18 1.1(19) . . . . ?
C13 C14 C15 C16 2.0(14) . . . . ?
C17 C14 C15 C16 -176.6(11) . . . . ?
C14 C15 C16 Ir1 -6.1(12) . . . . ?
C18 C15 C16 Ir1 176.0(8) . . . . ?
C19 Ir1 C16 C15 96.6(8) . . . . ?
C13 Ir1 C16 C15 5.9(7) . . . . ?
O1 Ir1 C16 C15 -80.3(7) . . . . ?
N3 Ir1 C16 C15 -75.2(18) . . . . ?
N1 Ir1 C16 C15 -163.0(7) . . . . ?


_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.960
_refine_diff_density_min         -1.639
_refine_diff_density_rms         0.229
_exptl_crystal_recrystallization_method 'Vapour Deposition'
####################################################################### 
# 
# 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_jc02111a
_database_code_depnum_ccdc_archive 'CCDC 1012293'
_audit_update_record             
;
2014-07-04 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;



#=========================================================================
# Data for compound 9 (local labelling jcm0111a)
#========================================================================= 


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H31 Cl Ir N4, C10 H15 Cl3 Ir, C H2 Cl2'
_chemical_formula_sum            'C32 H48 Cl6 Ir2 N4'
_chemical_formula_weight         1085.84

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   9.9001(2)
_cell_length_b                   14.2474(3)
_cell_length_c                   26.5788(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.1560(10)
_cell_angle_gamma                90.00
_cell_volume                     3743.27(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9435
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      30.12

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_absorpt_coefficient_mu    7.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1221
_exptl_absorpt_correction_T_max  0.2260
_exptl_absorpt_process_details   
; 
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA. 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector'
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89941
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8597
_reflns_number_gt                7693
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0167P)²+11.3229P] 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         8597
_refine_ls_number_parameters     411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0568
_refine_ls_wR_factor_gt          0.0528
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_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 0.755746(12) 0.264410(9) 0.164428(4) 0.01490(4) Uani 1 1 d . . .
N1 N 0.9153(3) 0.1655(2) 0.16921(11) 0.0205(6) Uani 1 1 d . . .
N2 N 1.0322(3) 0.18425(19) 0.19703(10) 0.0167(5) Uani 1 1 d . . .
N3 N 0.9084(3) 0.3685(2) 0.17192(10) 0.0191(6) Uani 1 1 d . . .
N4 N 1.0283(3) 0.34986(19) 0.19796(10) 0.0167(5) Uani 1 1 d . . .
Cl1 Cl 0.78274(10) 0.26980(8) 0.07538(3) 0.0336(2) Uani 1 1 d . . .
C1 C 1.0404(3) 0.2661(2) 0.22851(12) 0.0160(6) Uani 1 1 d . . .
H1A H 1.1281 0.2667 0.2483 0.019 Uiso 1 1 calc R . .
H1B H 0.9671 0.2646 0.2524 0.019 Uiso 1 1 calc R . .
C2 C 1.2635(3) 0.1209(3) 0.21669(14) 0.0262(8) Uani 1 1 d . . .
H2A H 1.3099 0.1759 0.2038 0.039 Uiso 1 1 calc R . .
H2B H 1.3142 0.0641 0.2091 0.039 Uiso 1 1 calc R . .
H2C H 1.2578 0.1268 0.2533 0.039 Uiso 1 1 calc R . .
C3 C 1.1248(3) 0.1149(2) 0.19241(13) 0.0208(7) Uani 1 1 d . . .
C4 C 1.0644(4) 0.0487(3) 0.16127(14) 0.0260(8) Uani 1 1 d . . .
H4 H 1.1030 -0.0089 0.1512 0.031 Uiso 1 1 calc R . .
C5 C 0.9346(4) 0.0823(3) 0.14715(14) 0.0269(8) Uani 1 1 d . . .
C6 C 0.8308(5) 0.0374(3) 0.11221(19) 0.0469(13) Uani 1 1 d . . .
H6A H 0.7761 -0.0061 0.1311 0.070 Uiso 1 1 calc R . .
H6B H 0.8758 0.0030 0.0860 0.070 Uiso 1 1 calc R . .
H6C H 0.7722 0.0859 0.0966 0.070 Uiso 1 1 calc R . .
C7 C 1.2561(3) 0.4175(3) 0.21801(14) 0.0264(8) Uani 1 1 d . . .
H7A H 1.2519 0.4150 0.2547 0.040 Uiso 1 1 calc R . .
H7B H 1.3061 0.4736 0.2086 0.040 Uiso 1 1 calc R . .
H7C H 1.3021 0.3614 0.2062 0.040 Uiso 1 1 calc R . .
C8 C 1.1166(3) 0.4214(2) 0.19441(13) 0.0197(7) Uani 1 1 d . . .
C9 C 1.0512(4) 0.4893(3) 0.16535(13) 0.0240(7) Uani 1 1 d . . .
H9 H 1.0866 0.5485 0.1562 0.029 Uiso 1 1 calc R . .
C10 C 0.9223(4) 0.4539(3) 0.15194(13) 0.0236(7) Uani 1 1 d . . .
C11 C 0.8128(5) 0.4999(3) 0.11989(18) 0.0407(11) Uani 1 1 d . . .
H11A H 0.7536 0.4517 0.1042 0.061 Uiso 1 1 calc R . .
H11B H 0.8531 0.5371 0.0936 0.061 Uiso 1 1 calc R . .
H11C H 0.7597 0.5409 0.1408 0.061 Uiso 1 1 calc R . .
C12 C 0.6517(4) 0.2593(3) 0.23357(14) 0.0318(9) Uani 1 1 d . . .
C13 C 0.6152(3) 0.1787(3) 0.20433(16) 0.0310(9) Uani 1 1 d . . .
C14 C 0.5539(3) 0.2080(3) 0.15722(14) 0.0223(7) Uani 1 1 d . . .
C15 C 0.5473(3) 0.3099(2) 0.15792(13) 0.0212(7) Uani 1 1 d . . .
C16 C 0.6052(3) 0.3400(3) 0.20542(15) 0.0278(8) Uani 1 1 d . . .
C17 C 0.7058(5) 0.2604(5) 0.28746(17) 0.070(2) Uani 1 1 d . . .
H17A H 0.6303 0.2583 0.3098 0.105 Uiso 1 1 calc R . .
H17B H 0.7582 0.3179 0.2939 0.105 Uiso 1 1 calc R . .
H17C H 0.7642 0.2056 0.2938 0.105 Uiso 1 1 calc R . .
C18 C 0.6379(5) 0.0810(4) 0.2222(3) 0.0633(18) Uani 1 1 d . . .
H18A H 0.5769 0.0671 0.2490 0.095 Uiso 1 1 calc R . .
H18B H 0.7319 0.0740 0.2352 0.095 Uiso 1 1 calc R . .
H18C H 0.6199 0.0374 0.1941 0.095 Uiso 1 1 calc R . .
C19 C 0.4966(4) 0.1462(3) 0.11603(18) 0.0386(10) Uani 1 1 d . . .
H19A H 0.5194 0.0806 0.1238 0.058 Uiso 1 1 calc R . .
H19B H 0.5348 0.1638 0.0841 0.058 Uiso 1 1 calc R . .
H19C H 0.3981 0.1534 0.1131 0.058 Uiso 1 1 calc R . .
C20 C 0.4817(4) 0.3687(3) 0.11691(17) 0.0372(10) Uani 1 1 d . . .
H20A H 0.4978 0.4352 0.1244 0.056 Uiso 1 1 calc R . .
H20B H 0.3841 0.3564 0.1146 0.056 Uiso 1 1 calc R . .
H20C H 0.5200 0.3529 0.0848 0.056 Uiso 1 1 calc R . .
C21 C 0.6144(5) 0.4375(4) 0.2247(2) 0.0612(17) Uani 1 1 d . . .
H21A H 0.5834 0.4811 0.1980 0.092 Uiso 1 1 calc R . .
H21B H 0.7085 0.4516 0.2354 0.092 Uiso 1 1 calc R . .
H21C H 0.5573 0.4441 0.2535 0.092 Uiso 1 1 calc R . .
Ir2 Ir 0.170079(15) 0.267648(10) 0.385498(5) 0.02236(4) Uani 1 1 d . . .
C22 C 0.0694(5) 0.2939(3) 0.45293(15) 0.0401(10) Uani 1 1 d . . .
C23 C 0.1157(5) 0.1987(3) 0.45288(13) 0.0327(9) Uani 1 1 d . . .
C24 C 0.2593(4) 0.1978(3) 0.44982(13) 0.0305(8) Uani 1 1 d . . .
C25 C 0.3036(5) 0.2943(3) 0.45031(14) 0.0367(10) Uani 1 1 d . . .
C26 C 0.1868(6) 0.3523(3) 0.45177(14) 0.0421(11) Uani 1 1 d . . .
C27 C -0.0733(6) 0.3263(5) 0.4562(2) 0.0685(18) Uani 1 1 d . . .
H27A H -0.1351 0.2781 0.4421 0.103 Uiso 1 1 calc R . .
H27B H -0.0866 0.3847 0.4371 0.103 Uiso 1 1 calc R . .
H27C H -0.0918 0.3375 0.4915 0.103 Uiso 1 1 calc R . .
C28 C 0.0299(6) 0.1131(4) 0.45634(18) 0.0498(13) Uani 1 1 d . . .
H28A H 0.0187 0.0980 0.4918 0.075 Uiso 1 1 calc R . .
H28B H 0.0736 0.0603 0.4401 0.075 Uiso 1 1 calc R . .
H28C H -0.0589 0.1247 0.4394 0.075 Uiso 1 1 calc R . .
C29 C 0.3457(5) 0.1126(3) 0.45067(17) 0.0443(11) Uani 1 1 d . . .
H29A H 0.3591 0.0898 0.4854 0.066 Uiso 1 1 calc R . .
H29B H 0.4336 0.1280 0.4375 0.066 Uiso 1 1 calc R . .
H29C H 0.3015 0.0637 0.4297 0.066 Uiso 1 1 calc R . .
C30 C 0.4466(6) 0.3266(4) 0.4498(2) 0.0610(16) Uani 1 1 d . . .
H30A H 0.4498 0.3877 0.4330 0.091 Uiso 1 1 calc R . .
H30B H 0.4995 0.2809 0.4316 0.091 Uiso 1 1 calc R . .
H30C H 0.4846 0.3324 0.4845 0.091 Uiso 1 1 calc R . .
C31 C 0.1878(8) 0.4579(3) 0.4551(2) 0.0681(19) Uani 1 1 d . . .
H31A H 0.1912 0.4771 0.4905 0.102 Uiso 1 1 calc R . .
H31B H 0.1056 0.4830 0.4378 0.102 Uiso 1 1 calc R . .
H31C H 0.2674 0.4824 0.4391 0.102 Uiso 1 1 calc R . .
Cl2 Cl 0.06319(11) 0.14552(6) 0.33369(3) 0.0311(2) Uani 1 1 d . . .
Cl3 Cl 0.05323(11) 0.38671(6) 0.33426(3) 0.0321(2) Uani 1 1 d . . .
Cl4 Cl 0.35009(10) 0.26971(8) 0.32766(4) 0.0372(2) Uani 1 1 d . . .
C32 C 0.3921(5) 0.8348(4) 0.4423(2) 0.0511(13) Uani 1 1 d . . .
H32A H 0.3798 0.8804 0.4143 0.061 Uiso 1 1 calc R . .
H32B H 0.4889 0.8350 0.4537 0.061 Uiso 1 1 calc R . .
Cl5 Cl 0.34849(14) 0.72425(13) 0.42027(7) 0.0745(5) Uani 1 1 d . . .
Cl6 Cl 0.29595(13) 0.87061(10) 0.49181(5) 0.0526(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.115(3) . ?
Ir1 N3 2.119(3) . ?
Ir1 C14 2.153(3) . ?
Ir1 C12 2.157(4) . ?
Ir1 C15 2.161(3) . ?
Ir1 C13 2.172(4) . ?
Ir1 C16 2.179(3) . ?
Ir1 Cl1 2.3977(9) . ?
N1 C5 1.341(5) . ?
N1 N2 1.365(4) . ?
N2 C3 1.359(4) . ?
N2 C1 1.435(4) . ?
N3 C10 1.337(4) . ?
N3 N4 1.366(4) . ?
N4 C8 1.350(4) . ?
N4 C1 1.445(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.487(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.370(5) . ?
C4 C5 1.403(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.491(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.486(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.377(5) . ?
C9 C10 1.401(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.493(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.423(6) . ?
C12 C16 1.434(6) . ?
C12 C17 1.501(6) . ?
C13 C14 1.424(5) . ?
C13 C18 1.484(6) . ?
C14 C15 1.454(5) . ?
C14 C19 1.493(5) . ?
C15 C16 1.423(5) . ?
C15 C20 1.494(5) . ?
C16 C21 1.481(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Ir2 C24 2.128(4) . ?
Ir2 C22 2.131(4) . ?
Ir2 C26 2.134(4) . ?
Ir2 C23 2.137(4) . ?
Ir2 C25 2.147(4) . ?
Ir2 Cl4 2.4170(10) . ?
Ir2 Cl2 2.4255(9) . ?
Ir2 Cl3 2.4284(9) . ?
C22 C23 1.431(6) . ?
C22 C26 1.432(7) . ?
C22 C27 1.493(7) . ?
C23 C24 1.429(6) . ?
C23 C28 1.492(6) . ?
C24 C25 1.444(6) . ?
C24 C29 1.484(6) . ?
C25 C26 1.423(7) . ?
C25 C30 1.489(7) . ?
C26 C31 1.507(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Cl5 1.726(6) . ?
C32 Cl6 1.743(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

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 Ir1 N3 86.22(11) . . ?
N1 Ir1 C14 116.31(13) . . ?
N3 Ir1 C14 157.44(13) . . ?
N1 Ir1 C12 108.45(14) . . ?
N3 Ir1 C12 108.36(14) . . ?
C14 Ir1 C12 65.10(14) . . ?
N1 Ir1 C15 155.71(12) . . ?
N3 Ir1 C15 118.07(12) . . ?
C14 Ir1 C15 39.39(14) . . ?
C12 Ir1 C15 65.15(13) . . ?
N1 Ir1 C13 95.32(13) . . ?
N3 Ir1 C13 145.15(14) . . ?
C14 Ir1 C13 38.44(14) . . ?
C12 Ir1 C13 38.38(17) . . ?
C15 Ir1 C13 64.72(14) . . ?
N1 Ir1 C16 145.94(13) . . ?
N3 Ir1 C16 96.37(13) . . ?
C14 Ir1 C16 64.65(14) . . ?
C12 Ir1 C16 38.62(16) . . ?
C15 Ir1 C16 38.29(13) . . ?
C13 Ir1 C16 63.86(16) . . ?
N1 Ir1 Cl1 87.54(8) . . ?
N3 Ir1 Cl1 87.29(8) . . ?
C14 Ir1 Cl1 94.44(10) . . ?
C12 Ir1 Cl1 157.92(10) . . ?
C15 Ir1 Cl1 93.97(10) . . ?
C13 Ir1 Cl1 127.54(12) . . ?
C16 Ir1 Cl1 126.46(11) . . ?
C5 N1 N2 105.8(3) . . ?
C5 N1 Ir1 133.4(2) . . ?
N2 N1 Ir1 120.7(2) . . ?
C3 N2 N1 111.4(3) . . ?
C3 N2 C1 128.9(3) . . ?
N1 N2 C1 119.6(3) . . ?
C10 N3 N4 105.8(3) . . ?
C10 N3 Ir1 133.4(2) . . ?
N4 N3 Ir1 120.4(2) . . ?
C8 N4 N3 111.5(3) . . ?
C8 N4 C1 128.9(3) . . ?
N3 N4 C1 119.3(3) . . ?
N2 C1 N4 110.1(3) . . ?
N2 C1 H1A 109.6 . . ?
N4 C1 H1A 109.6 . . ?
N2 C1 H1B 109.6 . . ?
N4 C1 H1B 109.6 . . ?
H1A C1 H1B 108.2 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 106.3(3) . . ?
N2 C3 C2 122.0(3) . . ?
C4 C3 C2 131.6(3) . . ?
C3 C4 C5 106.8(3) . . ?
C3 C4 H4 126.6 . . ?
C5 C4 H4 126.6 . . ?
N1 C5 C4 109.6(3) . . ?
N1 C5 C6 122.8(3) . . ?
C4 C5 C6 127.6(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C9 106.4(3) . . ?
N4 C8 C7 122.2(3) . . ?
C9 C8 C7 131.3(3) . . ?
C8 C9 C10 106.5(3) . . ?
C8 C9 H9 126.8 . . ?
C10 C9 H9 126.8 . . ?
N3 C10 C9 109.8(3) . . ?
N3 C10 C11 122.6(3) . . ?
C9 C10 C11 127.6(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C16 107.3(3) . . ?
C13 C12 C17 126.6(5) . . ?
C16 C12 C17 125.3(5) . . ?
C13 C12 Ir1 71.4(2) . . ?
C16 C12 Ir1 71.5(2) . . ?
C17 C12 Ir1 130.6(3) . . ?
C12 C13 C14 109.1(3) . . ?
C12 C13 C18 123.6(4) . . ?
C14 C13 C18 127.3(4) . . ?
C12 C13 Ir1 70.2(2) . . ?
C14 C13 Ir1 70.1(2) . . ?
C18 C13 Ir1 126.4(3) . . ?
C13 C14 C15 107.4(3) . . ?
C13 C14 C19 126.7(4) . . ?
C15 C14 C19 125.7(3) . . ?
C13 C14 Ir1 71.50(19) . . ?
C15 C14 Ir1 70.61(18) . . ?
C19 C14 Ir1 126.8(3) . . ?
C16 C15 C14 107.2(3) . . ?
C16 C15 C20 128.0(4) . . ?
C14 C15 C20 124.6(3) . . ?
C16 C15 Ir1 71.55(19) . . ?
C14 C15 Ir1 70.00(18) . . ?
C20 C15 Ir1 127.0(3) . . ?
C15 C16 C12 108.9(3) . . ?
C15 C16 C21 127.1(4) . . ?
C12 C16 C21 124.0(4) . . ?
C15 C16 Ir1 70.16(19) . . ?
C12 C16 Ir1 69.8(2) . . ?
C21 C16 Ir1 127.3(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 Ir2 C22 66.37(17) . . ?
C24 Ir2 C26 65.88(16) . . ?
C22 Ir2 C26 39.23(19) . . ?
C24 Ir2 C23 39.14(16) . . ?
C22 Ir2 C23 39.18(17) . . ?
C26 Ir2 C23 65.16(17) . . ?
C24 Ir2 C25 39.47(16) . . ?
C22 Ir2 C25 65.80(19) . . ?
C26 Ir2 C25 38.85(18) . . ?
C23 Ir2 C25 65.25(17) . . ?
C24 Ir2 Cl4 103.21(12) . . ?
C22 Ir2 Cl4 158.15(14) . . ?
C26 Ir2 Cl4 119.45(15) . . ?
C23 Ir2 Cl4 140.09(12) . . ?
C25 Ir2 Cl4 93.74(13) . . ?
C24 Ir2 Cl2 105.63(11) . . ?
C22 Ir2 Cl2 113.17(14) . . ?
C26 Ir2 Cl2 152.35(15) . . ?
C23 Ir2 Cl2 91.37(12) . . ?
C25 Ir2 Cl2 144.36(12) . . ?
Cl4 Ir2 Cl2 87.80(4) . . ?
C24 Ir2 Cl3 160.27(11) . . ?
C22 Ir2 Cl3 96.82(13) . . ?
C26 Ir2 Cl3 94.64(12) . . ?
C23 Ir2 Cl3 131.06(12) . . ?
C25 Ir2 Cl3 125.42(12) . . ?
Cl4 Ir2 Cl3 88.85(4) . . ?
Cl2 Ir2 Cl3 90.19(3) . . ?
C23 C22 C26 106.9(4) . . ?
C23 C22 C27 126.7(5) . . ?
C26 C22 C27 126.3(5) . . ?
C23 C22 Ir2 70.6(2) . . ?
C26 C22 Ir2 70.5(2) . . ?
C27 C22 Ir2 126.2(3) . . ?
C24 C23 C22 109.2(4) . . ?
C24 C23 C28 124.6(4) . . ?
C22 C23 C28 126.2(4) . . ?
C24 C23 Ir2 70.1(2) . . ?
C22 C23 Ir2 70.2(2) . . ?
C28 C23 Ir2 126.7(3) . . ?
C23 C24 C25 107.0(4) . . ?
C23 C24 C29 125.5(4) . . ?
C25 C24 C29 127.2(4) . . ?
C23 C24 Ir2 70.8(2) . . ?
C25 C24 Ir2 71.0(2) . . ?
C29 C24 Ir2 127.5(3) . . ?
C26 C25 C24 107.9(4) . . ?
C26 C25 C30 126.5(5) . . ?
C24 C25 C30 125.6(5) . . ?
C26 C25 Ir2 70.1(2) . . ?
C24 C25 Ir2 69.6(2) . . ?
C30 C25 Ir2 126.2(3) . . ?
C25 C26 C22 108.9(4) . . ?
C25 C26 C31 125.3(5) . . ?
C22 C26 C31 125.6(5) . . ?
C25 C26 Ir2 71.1(2) . . ?
C22 C26 Ir2 70.3(2) . . ?
C31 C26 Ir2 127.8(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Cl5 C32 Cl6 112.7(3) . . ?
Cl5 C32 H32A 109.0 . . ?
Cl6 C32 H32A 109.0 . . ?
Cl5 C32 H32B 109.0 . . ?
Cl6 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?

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 Ir1 N1 C5 -144.0(4) . . . . ?
C14 Ir1 N1 C5 37.2(4) . . . . ?
C12 Ir1 N1 C5 107.9(4) . . . . ?
C15 Ir1 N1 C5 37.6(5) . . . . ?
C13 Ir1 N1 C5 70.9(4) . . . . ?
C16 Ir1 N1 C5 120.2(4) . . . . ?
Cl1 Ir1 N1 C5 -56.6(4) . . . . ?
N3 Ir1 N1 N2 31.3(2) . . . . ?
C14 Ir1 N1 N2 -147.5(2) . . . . ?
C12 Ir1 N1 N2 -76.8(3) . . . . ?
C15 Ir1 N1 N2 -147.1(3) . . . . ?
C13 Ir1 N1 N2 -113.8(3) . . . . ?
C16 Ir1 N1 N2 -64.5(3) . . . . ?
Cl1 Ir1 N1 N2 118.7(2) . . . . ?
C5 N1 N2 C3 0.6(4) . . . . ?
Ir1 N1 N2 C3 -175.8(2) . . . . ?
C5 N1 N2 C1 -175.4(3) . . . . ?
Ir1 N1 N2 C1 8.1(4) . . . . ?
N1 Ir1 N3 C10 143.5(3) . . . . ?
C14 Ir1 N3 C10 -39.3(5) . . . . ?
C12 Ir1 N3 C10 -108.3(3) . . . . ?
C15 Ir1 N3 C10 -37.3(4) . . . . ?
C13 Ir1 N3 C10 -122.7(4) . . . . ?
C16 Ir1 N3 C10 -70.6(4) . . . . ?
Cl1 Ir1 N3 C10 55.7(3) . . . . ?
N1 Ir1 N3 N4 -29.2(2) . . . . ?
C14 Ir1 N3 N4 148.1(3) . . . . ?
C12 Ir1 N3 N4 79.0(3) . . . . ?
C15 Ir1 N3 N4 150.1(2) . . . . ?
C13 Ir1 N3 N4 64.7(3) . . . . ?
C16 Ir1 N3 N4 116.7(3) . . . . ?
Cl1 Ir1 N3 N4 -116.9(2) . . . . ?
C10 N3 N4 C8 -0.3(4) . . . . ?
Ir1 N3 N4 C8 174.1(2) . . . . ?
C10 N3 N4 C1 173.5(3) . . . . ?
Ir1 N3 N4 C1 -12.1(4) . . . . ?
C3 N2 C1 N4 120.5(3) . . . . ?
N1 N2 C1 N4 -64.3(4) . . . . ?
C8 N4 C1 N2 -120.7(3) . . . . ?
N3 N4 C1 N2 66.7(4) . . . . ?
N1 N2 C3 C4 -1.0(4) . . . . ?
C1 N2 C3 C4 174.5(3) . . . . ?
N1 N2 C3 C2 176.5(3) . . . . ?
C1 N2 C3 C2 -7.9(5) . . . . ?
N2 C3 C4 C5 1.0(4) . . . . ?
C2 C3 C4 C5 -176.2(4) . . . . ?
N2 N1 C5 C4 0.0(4) . . . . ?
Ir1 N1 C5 C4 175.9(3) . . . . ?
N2 N1 C5 C6 -178.5(4) . . . . ?
Ir1 N1 C5 C6 -2.7(6) . . . . ?
C3 C4 C5 N1 -0.7(5) . . . . ?
C3 C4 C5 C6 177.8(4) . . . . ?
N3 N4 C8 C9 0.5(4) . . . . ?
C1 N4 C8 C9 -172.5(3) . . . . ?
N3 N4 C8 C7 -178.0(3) . . . . ?
C1 N4 C8 C7 8.9(5) . . . . ?
N4 C8 C9 C10 -0.5(4) . . . . ?
C7 C8 C9 C10 177.9(4) . . . . ?
N4 N3 C10 C9 0.0(4) . . . . ?
Ir1 N3 C10 C9 -173.4(2) . . . . ?
N4 N3 C10 C11 179.3(4) . . . . ?
Ir1 N3 C10 C11 6.0(6) . . . . ?
C8 C9 C10 N3 0.3(4) . . . . ?
C8 C9 C10 C11 -179.0(4) . . . . ?
N1 Ir1 C12 C13 -74.7(2) . . . . ?
N3 Ir1 C12 C13 -166.8(2) . . . . ?
C14 Ir1 C12 C13 36.4(2) . . . . ?
C15 Ir1 C12 C13 80.0(2) . . . . ?
C16 Ir1 C12 C13 116.3(3) . . . . ?
Cl1 Ir1 C12 C13 59.9(4) . . . . ?
N1 Ir1 C12 C16 169.0(2) . . . . ?
N3 Ir1 C12 C16 76.8(2) . . . . ?
C14 Ir1 C12 C16 -79.9(2) . . . . ?
C15 Ir1 C12 C16 -36.3(2) . . . . ?
C13 Ir1 C12 C16 -116.3(3) . . . . ?
Cl1 Ir1 C12 C16 -56.4(4) . . . . ?
N1 Ir1 C12 C17 47.9(5) . . . . ?
N3 Ir1 C12 C17 -44.2(5) . . . . ?
C14 Ir1 C12 C17 159.1(6) . . . . ?
C15 Ir1 C12 C17 -157.3(6) . . . . ?
C13 Ir1 C12 C17 122.6(6) . . . . ?
C16 Ir1 C12 C17 -121.0(6) . . . . ?
Cl1 Ir1 C12 C17 -177.5(4) . . . . ?
C16 C12 C13 C14 3.4(4) . . . . ?
C17 C12 C13 C14 173.3(4) . . . . ?
Ir1 C12 C13 C14 -59.5(3) . . . . ?
C16 C12 C13 C18 -175.8(4) . . . . ?
C17 C12 C13 C18 -6.0(6) . . . . ?
Ir1 C12 C13 C18 121.3(4) . . . . ?
C16 C12 C13 Ir1 62.9(2) . . . . ?
C17 C12 C13 Ir1 -127.2(4) . . . . ?
N1 Ir1 C13 C12 113.2(2) . . . . ?
N3 Ir1 C13 C12 22.2(3) . . . . ?
C14 Ir1 C13 C12 -120.0(3) . . . . ?
C15 Ir1 C13 C12 -81.2(2) . . . . ?
C16 Ir1 C13 C12 -38.5(2) . . . . ?
Cl1 Ir1 C13 C12 -155.78(18) . . . . ?
N1 Ir1 C13 C14 -126.8(2) . . . . ?
N3 Ir1 C13 C14 142.2(2) . . . . ?
C12 Ir1 C13 C14 120.0(3) . . . . ?
C15 Ir1 C13 C14 38.8(2) . . . . ?
C16 Ir1 C13 C14 81.4(2) . . . . ?
Cl1 Ir1 C13 C14 -35.8(3) . . . . ?
N1 Ir1 C13 C18 -4.5(5) . . . . ?
N3 Ir1 C13 C18 -95.5(5) . . . . ?
C14 Ir1 C13 C18 122.3(6) . . . . ?
C12 Ir1 C13 C18 -117.7(5) . . . . ?
C15 Ir1 C13 C18 161.0(5) . . . . ?
C16 Ir1 C13 C18 -156.3(5) . . . . ?
Cl1 Ir1 C13 C18 86.5(5) . . . . ?
C12 C13 C14 C15 -2.3(4) . . . . ?
C18 C13 C14 C15 176.9(4) . . . . ?
Ir1 C13 C14 C15 -61.9(2) . . . . ?
C12 C13 C14 C19 -177.8(4) . . . . ?
C18 C13 C14 C19 1.4(6) . . . . ?
Ir1 C13 C14 C19 122.6(4) . . . . ?
C12 C13 C14 Ir1 59.6(3) . . . . ?
C18 C13 C14 Ir1 -121.2(4) . . . . ?
N1 Ir1 C14 C13 62.8(3) . . . . ?
N3 Ir1 C14 C13 -114.1(3) . . . . ?
C12 Ir1 C14 C13 -36.4(2) . . . . ?
C15 Ir1 C14 C13 -116.9(3) . . . . ?
C16 Ir1 C14 C13 -79.2(3) . . . . ?
Cl1 Ir1 C14 C13 152.3(2) . . . . ?
N1 Ir1 C14 C15 179.70(18) . . . . ?
N3 Ir1 C14 C15 2.8(4) . . . . ?
C12 Ir1 C14 C15 80.5(2) . . . . ?
C13 Ir1 C14 C15 116.9(3) . . . . ?
C16 Ir1 C14 C15 37.7(2) . . . . ?
Cl1 Ir1 C14 C15 -90.85(19) . . . . ?
N1 Ir1 C14 C19 -59.7(4) . . . . ?
N3 Ir1 C14 C19 123.4(4) . . . . ?
C12 Ir1 C14 C19 -158.9(4) . . . . ?
C15 Ir1 C14 C19 120.6(4) . . . . ?
C13 Ir1 C14 C19 -122.5(5) . . . . ?
C16 Ir1 C14 C19 158.3(4) . . . . ?
Cl1 Ir1 C14 C19 29.8(3) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C19 C14 C15 C16 175.8(3) . . . . ?
Ir1 C14 C15 C16 -62.3(2) . . . . ?
C13 C14 C15 C20 -175.8(3) . . . . ?
C19 C14 C15 C20 -0.2(6) . . . . ?
Ir1 C14 C15 C20 121.8(4) . . . . ?
C13 C14 C15 Ir1 62.4(2) . . . . ?
C19 C14 C15 Ir1 -121.9(4) . . . . ?
N1 Ir1 C15 C16 116.3(3) . . . . ?
N3 Ir1 C15 C16 -61.8(3) . . . . ?
C14 Ir1 C15 C16 117.0(3) . . . . ?
C12 Ir1 C15 C16 36.6(2) . . . . ?
C13 Ir1 C15 C16 79.1(3) . . . . ?
Cl1 Ir1 C15 C16 -150.9(2) . . . . ?
N1 Ir1 C15 C14 -0.6(4) . . . . ?
N3 Ir1 C15 C14 -178.79(19) . . . . ?
C12 Ir1 C15 C14 -80.4(2) . . . . ?
C13 Ir1 C15 C14 -37.8(2) . . . . ?
C16 Ir1 C15 C14 -117.0(3) . . . . ?
Cl1 Ir1 C15 C14 92.17(19) . . . . ?
N1 Ir1 C15 C20 -119.5(4) . . . . ?
N3 Ir1 C15 C20 62.3(4) . . . . ?
C14 Ir1 C15 C20 -118.9(4) . . . . ?
C12 Ir1 C15 C20 160.8(4) . . . . ?
C13 Ir1 C15 C20 -156.7(4) . . . . ?
C16 Ir1 C15 C20 124.2(4) . . . . ?
Cl1 Ir1 C15 C20 -26.7(3) . . . . ?
C14 C15 C16 C12 1.9(4) . . . . ?
C20 C15 C16 C12 177.7(4) . . . . ?
Ir1 C15 C16 C12 -59.3(2) . . . . ?
C14 C15 C16 C21 -176.4(4) . . . . ?
C20 C15 C16 C21 -0.7(6) . . . . ?
Ir1 C15 C16 C21 122.3(4) . . . . ?
C14 C15 C16 Ir1 61.3(2) . . . . ?
C20 C15 C16 Ir1 -123.0(4) . . . . ?
C13 C12 C16 C15 -3.3(4) . . . . ?
C17 C12 C16 C15 -173.3(4) . . . . ?
Ir1 C12 C16 C15 59.5(2) . . . . ?
C13 C12 C16 C21 175.1(4) . . . . ?
C17 C12 C16 C21 5.1(6) . . . . ?
Ir1 C12 C16 C21 -122.1(4) . . . . ?
C13 C12 C16 Ir1 -62.8(3) . . . . ?
C17 C12 C16 Ir1 127.2(4) . . . . ?
N1 Ir1 C16 C15 -138.8(2) . . . . ?
N3 Ir1 C16 C15 128.5(2) . . . . ?
C14 Ir1 C16 C15 -38.7(2) . . . . ?
C12 Ir1 C16 C15 -119.9(3) . . . . ?
C13 Ir1 C16 C15 -81.6(2) . . . . ?
Cl1 Ir1 C16 C15 37.2(3) . . . . ?
N1 Ir1 C16 C12 -18.9(3) . . . . ?
N3 Ir1 C16 C12 -111.6(2) . . . . ?
C14 Ir1 C16 C12 81.2(2) . . . . ?
C15 Ir1 C16 C12 119.9(3) . . . . ?
C13 Ir1 C16 C12 38.3(2) . . . . ?
Cl1 Ir1 C16 C12 157.08(18) . . . . ?
N1 Ir1 C16 C21 99.0(5) . . . . ?
N3 Ir1 C16 C21 6.4(4) . . . . ?
C14 Ir1 C16 C21 -160.9(5) . . . . ?
C12 Ir1 C16 C21 118.0(5) . . . . ?
C15 Ir1 C16 C21 -122.1(5) . . . . ?
C13 Ir1 C16 C21 156.3(5) . . . . ?
Cl1 Ir1 C16 C21 -85.0(4) . . . . ?
C24 Ir2 C22 C23 -36.6(3) . . . . ?
C26 Ir2 C22 C23 -116.8(4) . . . . ?
C25 Ir2 C22 C23 -79.9(3) . . . . ?
Cl4 Ir2 C22 C23 -101.7(4) . . . . ?
Cl2 Ir2 C22 C23 61.1(3) . . . . ?
Cl3 Ir2 C22 C23 154.2(2) . . . . ?
C24 Ir2 C22 C26 80.3(3) . . . . ?
C23 Ir2 C22 C26 116.8(4) . . . . ?
C25 Ir2 C22 C26 36.9(3) . . . . ?
Cl4 Ir2 C22 C26 15.1(5) . . . . ?
Cl2 Ir2 C22 C26 177.9(2) . . . . ?
Cl3 Ir2 C22 C26 -89.0(2) . . . . ?
C24 Ir2 C22 C27 -158.4(6) . . . . ?
C26 Ir2 C22 C27 121.3(6) . . . . ?
C23 Ir2 C22 C27 -121.9(6) . . . . ?
C25 Ir2 C22 C27 158.2(6) . . . . ?
Cl4 Ir2 C22 C27 136.5(4) . . . . ?
Cl2 Ir2 C22 C27 -60.8(5) . . . . ?
Cl3 Ir2 C22 C27 32.3(5) . . . . ?
C26 C22 C23 C24 -2.1(4) . . . . ?
C27 C22 C23 C24 -179.3(4) . . . . ?
Ir2 C22 C23 C24 59.4(3) . . . . ?
C26 C22 C23 C28 176.9(4) . . . . ?
C27 C22 C23 C28 -0.3(7) . . . . ?
Ir2 C22 C23 C28 -121.6(4) . . . . ?
C26 C22 C23 Ir2 -61.5(3) . . . . ?
C27 C22 C23 Ir2 121.3(5) . . . . ?
C22 Ir2 C23 C24 -120.2(4) . . . . ?
C26 Ir2 C23 C24 -81.7(3) . . . . ?
C25 Ir2 C23 C24 -38.7(2) . . . . ?
Cl4 Ir2 C23 C24 25.2(3) . . . . ?
Cl2 Ir2 C23 C24 113.4(2) . . . . ?
Cl3 Ir2 C23 C24 -155.13(19) . . . . ?
C24 Ir2 C23 C22 120.2(4) . . . . ?
C26 Ir2 C23 C22 38.5(3) . . . . ?
C25 Ir2 C23 C22 81.4(3) . . . . ?
Cl4 Ir2 C23 C22 145.4(2) . . . . ?
Cl2 Ir2 C23 C22 -126.4(3) . . . . ?
Cl3 Ir2 C23 C22 -35.0(3) . . . . ?
C24 Ir2 C23 C28 -118.9(5) . . . . ?
C22 Ir2 C23 C28 121.0(5) . . . . ?
C26 Ir2 C23 C28 159.4(5) . . . . ?
C25 Ir2 C23 C28 -157.6(5) . . . . ?
Cl4 Ir2 C23 C28 -93.6(4) . . . . ?
Cl2 Ir2 C23 C28 -5.4(4) . . . . ?
Cl3 Ir2 C23 C28 86.0(4) . . . . ?
C22 C23 C24 C25 2.6(4) . . . . ?
C28 C23 C24 C25 -176.4(4) . . . . ?
Ir2 C23 C24 C25 62.1(2) . . . . ?
C22 C23 C24 C29 177.7(4) . . . . ?
C28 C23 C24 C29 -1.4(6) . . . . ?
Ir2 C23 C24 C29 -122.9(4) . . . . ?
C22 C23 C24 Ir2 -59.5(3) . . . . ?
C28 C23 C24 Ir2 121.5(4) . . . . ?
C22 Ir2 C24 C23 36.6(3) . . . . ?
C26 Ir2 C24 C23 79.7(3) . . . . ?
C25 Ir2 C24 C23 116.7(3) . . . . ?
Cl4 Ir2 C24 C23 -163.7(2) . . . . ?
Cl2 Ir2 C24 C23 -72.3(2) . . . . ?
Cl3 Ir2 C24 C23 69.9(4) . . . . ?
C22 Ir2 C24 C25 -80.1(3) . . . . ?
C26 Ir2 C24 C25 -37.0(3) . . . . ?
C23 Ir2 C24 C25 -116.7(3) . . . . ?
Cl4 Ir2 C24 C25 79.6(2) . . . . ?
Cl2 Ir2 C24 C25 171.1(2) . . . . ?
Cl3 Ir2 C24 C25 -46.8(5) . . . . ?
C22 Ir2 C24 C29 157.1(5) . . . . ?
C26 Ir2 C24 C29 -159.8(5) . . . . ?
C23 Ir2 C24 C29 120.5(5) . . . . ?
C25 Ir2 C24 C29 -122.8(5) . . . . ?
Cl4 Ir2 C24 C29 -43.1(4) . . . . ?
Cl2 Ir2 C24 C29 48.3(4) . . . . ?
Cl3 Ir2 C24 C29 -169.6(3) . . . . ?
C23 C24 C25 C26 -2.1(4) . . . . ?
C29 C24 C25 C26 -177.0(4) . . . . ?
Ir2 C24 C25 C26 59.9(3) . . . . ?
C23 C24 C25 C30 177.5(4) . . . . ?
C29 C24 C25 C30 2.5(6) . . . . ?
Ir2 C24 C25 C30 -120.6(4) . . . . ?
C23 C24 C25 Ir2 -62.0(2) . . . . ?
C29 C24 C25 Ir2 123.1(4) . . . . ?
C24 Ir2 C25 C26 -118.9(4) . . . . ?
C22 Ir2 C25 C26 -37.3(3) . . . . ?
C23 Ir2 C25 C26 -80.5(3) . . . . ?
Cl4 Ir2 C25 C26 134.8(3) . . . . ?
Cl2 Ir2 C25 C26 -133.8(3) . . . . ?
Cl3 Ir2 C25 C26 43.5(3) . . . . ?
C22 Ir2 C25 C24 81.6(3) . . . . ?
C26 Ir2 C25 C24 118.9(4) . . . . ?
C23 Ir2 C25 C24 38.4(2) . . . . ?
Cl4 Ir2 C25 C24 -106.3(2) . . . . ?
Cl2 Ir2 C25 C24 -14.9(4) . . . . ?
Cl3 Ir2 C25 C24 162.4(2) . . . . ?
C24 Ir2 C25 C30 119.8(6) . . . . ?
C22 Ir2 C25 C30 -158.5(5) . . . . ?
C26 Ir2 C25 C30 -121.3(6) . . . . ?
C23 Ir2 C25 C30 158.2(5) . . . . ?
Cl4 Ir2 C25 C30 13.5(5) . . . . ?
Cl2 Ir2 C25 C30 104.9(4) . . . . ?
Cl3 Ir2 C25 C30 -77.7(5) . . . . ?
C24 C25 C26 C22 0.8(4) . . . . ?
C30 C25 C26 C22 -178.7(4) . . . . ?
Ir2 C25 C26 C22 60.3(3) . . . . ?
C24 C25 C26 C31 177.1(4) . . . . ?
C30 C25 C26 C31 -2.5(7) . . . . ?
Ir2 C25 C26 C31 -123.4(4) . . . . ?
C24 C25 C26 Ir2 -59.5(3) . . . . ?
C30 C25 C26 Ir2 120.9(4) . . . . ?
C23 C22 C26 C25 0.8(4) . . . . ?
C27 C22 C26 C25 178.0(4) . . . . ?
Ir2 C22 C26 C25 -60.8(3) . . . . ?
C23 C22 C26 C31 -175.4(4) . . . . ?
C27 C22 C26 C31 1.8(7) . . . . ?
Ir2 C22 C26 C31 122.9(4) . . . . ?
C23 C22 C26 Ir2 61.6(3) . . . . ?
C27 C22 C26 Ir2 -121.2(5) . . . . ?
C24 Ir2 C26 C25 37.6(3) . . . . ?
C22 Ir2 C26 C25 119.2(4) . . . . ?
C23 Ir2 C26 C25 80.8(3) . . . . ?
Cl4 Ir2 C26 C25 -54.4(3) . . . . ?
Cl2 Ir2 C26 C25 114.9(3) . . . . ?
Cl3 Ir2 C26 C25 -145.7(2) . . . . ?
C24 Ir2 C26 C22 -81.6(3) . . . . ?
C23 Ir2 C26 C22 -38.4(3) . . . . ?
C25 Ir2 C26 C22 -119.2(4) . . . . ?
Cl4 Ir2 C26 C22 -173.6(2) . . . . ?
Cl2 Ir2 C26 C22 -4.2(4) . . . . ?
Cl3 Ir2 C26 C22 95.1(2) . . . . ?
C24 Ir2 C26 C31 158.1(6) . . . . ?
C22 Ir2 C26 C31 -120.3(7) . . . . ?
C23 Ir2 C26 C31 -158.7(6) . . . . ?
C25 Ir2 C26 C31 120.5(7) . . . . ?
Cl4 Ir2 C26 C31 66.1(6) . . . . ?
Cl2 Ir2 C26 C31 -124.6(5) . . . . ?
Cl3 Ir2 C26 C31 -25.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.633
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.108

_vrf_PLAT413_jc02111a            
;
PROBLEM: Short Inter XH3 .. XHn     H18B   ..  H21B    ..       1.99 Ang.  
RESPONSE:This short intramolecular H...H contacts involve hydrogen atoms
of two methyl groups, the orientation of which was refined with AFIX 137.
In cases where the crystal packing impose such a proximity, the close methyl 
groups would probably adopt a conformation slightly different from the 
calculated orientation.
;
_exptl_crystal_recrystallization_method 'Vapour Deposition'
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1012294'
_audit_update_record             
;
2014-07-04 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H46 Cl4 Ir2 N4 S2'
_chemical_formula_weight         1089.06

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'
S S 0.1246 0.1234 '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           Hexagonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   44.234(2)
_cell_length_b                   44.234(2)
_cell_length_c                   10.1891(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     17265.7(15)
_cell_formula_units_Z            18
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3470
_cell_measurement_theta_min      2.2640
_cell_measurement_theta_max      19.6408

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9468
_exptl_absorpt_coefficient_mu    7.346
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_correction_T_min  0.5297
_exptl_absorpt_correction_T_max  0.7459
_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       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47196
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         29.45
_reflns_number_total             10045
_reflns_number_gt                5990
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 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)+(0.0022P)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         10045
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0474
_refine_ls_wR_factor_gt          0.0410
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_restrained_S_all      0.807
_refine_ls_shift/su_max          0.011
_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 0.138354(5) 0.124043(5) 0.71366(2) 0.03514(6) Uani 1 1 d . . .
Ir2 Ir 0.287066(5) 0.223084(5) 0.44918(2) 0.03460(6) Uani 1 1 d . . .
Cl2 Cl 0.28125(4) 0.25523(4) 0.26861(14) 0.0550(4) Uani 1 1 d . . .
S2 S 0.22776(3) 0.18211(4) 0.41152(14) 0.0435(4) Uani 1 1 d . . .
S1 S 0.18634(3) 0.12617(3) 0.60367(15) 0.0415(4) Uani 1 1 d . . .
Cl1 Cl 0.13972(4) 0.08008(4) 0.84949(16) 0.0602(5) Uani 1 1 d . . .
N2 N 0.21015(11) 0.18652(10) 0.7992(4) 0.0339(11) Uani 1 1 d . . .
N3 N 0.23664(10) 0.23132(11) 0.6366(4) 0.0341(11) Uani 1 1 d . . .
C2 C 0.21915(12) 0.19468(13) 0.6646(5) 0.0319(13) Uani 1 1 d . . .
C1 C 0.21169(12) 0.17012(12) 0.5713(5) 0.0325(13) Uani 1 1 d . . .
N1 N 0.17582(10) 0.16261(10) 0.8384(4) 0.0355(11) Uani 1 1 d . . .
N4 N 0.26894(10) 0.24827(11) 0.5752(4) 0.0341(11) Uani 1 1 d . . .
C16 C 0.11701(13) 0.14692(15) 0.5790(5) 0.0393(14) Uani 1 1 d . . .
C14 C 0.08774(13) 0.08796(14) 0.6324(6) 0.0410(15) Uani 1 1 d . . .
C15 C 0.10813(13) 0.11272(15) 0.5355(5) 0.0408(14) Uani 1 1 d . . .
C5 C 0.22930(15) 0.20280(14) 0.9068(6) 0.0441(15) Uani 1 1 d . . .
C13 C 0.08275(13) 0.10652(15) 0.7394(5) 0.0423(15) Uani 1 1 d . . .
C23 C 0.30885(14) 0.19768(15) 0.5650(6) 0.0470(16) Uani 1 1 d . . .
C17 C 0.10065(13) 0.14296(15) 0.7071(6) 0.0406(14) Uani 1 1 d . . .
C24 C 0.33459(14) 0.23410(15) 0.5595(6) 0.0407(14) Uani 1 1 d . . .
C26 C 0.32291(13) 0.21212(14) 0.3473(6) 0.0415(14) Uani 1 1 d . . .
C27 C 0.30262(14) 0.18419(14) 0.4341(6) 0.0446(15) Uani 1 1 d . . .
C3 C 0.17570(15) 0.16543(15) 0.9688(6) 0.0460(15) Uani 1 1 d . . .
C30 C 0.36981(13) 0.27840(13) 0.3746(5) 0.0562(17) Uani 1 1 d . . .
H30A H 0.3915 0.2788 0.3602 0.084 Uiso 1 1 calc R . .
H30B H 0.3732 0.2960 0.4376 0.084 Uiso 1 1 calc R . .
H30C H 0.3618 0.2829 0.2933 0.084 Uiso 1 1 calc R . .
C4 C 0.20829(15) 0.19028(15) 1.0135(5) 0.0482(16) Uani 1 1 d . . .
H4 H 0.2146 0.1971 1.1002 0.058 Uiso 1 1 calc R . .
C19 C 0.07180(14) 0.04936(13) 0.6250(6) 0.0640(19) Uani 1 1 d . . .
H19A H 0.0815 0.0434 0.5518 0.096 Uiso 1 1 calc R . .
H19B H 0.0470 0.0388 0.6138 0.096 Uiso 1 1 calc R . .
H19C H 0.0766 0.0409 0.7045 0.096 Uiso 1 1 calc R . .
C25 C 0.34321(13) 0.24329(15) 0.4254(6) 0.0413(15) Uani 1 1 d . . .
C9 C 0.25500(14) 0.28721(13) 0.6522(5) 0.0425(15) Uani 1 1 d . . .
H9 H 0.2567 0.3085 0.6733 0.051 Uiso 1 1 calc R . .
C12 C 0.31371(13) 0.31013(12) 0.5302(5) 0.0531(17) Uani 1 1 d . . .
H12A H 0.3168 0.3328 0.5493 0.080 Uiso 1 1 calc R . .
H12B H 0.3139 0.3073 0.4368 0.080 Uiso 1 1 calc R . .
H12C H 0.3323 0.3080 0.5694 0.080 Uiso 1 1 calc R . .
C10 C 0.27963(15) 0.28271(14) 0.5844(5) 0.0417(14) Uani 1 1 d . . .
C8 C 0.22783(14) 0.25496(14) 0.6825(5) 0.0420(15) Uani 1 1 d . . .
C29 C 0.35054(14) 0.25716(14) 0.6754(5) 0.0592(18) Uani 1 1 d . . .
H29A H 0.3325 0.2537 0.7364 0.089 Uiso 1 1 calc R . .
H29B H 0.3628 0.2811 0.6475 0.089 Uiso 1 1 calc R . .
H29C H 0.3666 0.2516 0.7171 0.089 Uiso 1 1 calc R . .
C22 C 0.09967(13) 0.17111(13) 0.7856(6) 0.0573(18) Uani 1 1 d . . .
H22A H 0.0884 0.1617 0.8681 0.086 Uiso 1 1 calc R . .
H22B H 0.0869 0.1799 0.7380 0.086 Uiso 1 1 calc R . .
H22C H 0.1231 0.1897 0.8008 0.086 Uiso 1 1 calc R . .
C21 C 0.13565(13) 0.17969(14) 0.4981(5) 0.0584(18) Uani 1 1 d . . .
H21A H 0.1586 0.1841 0.4766 0.088 Uiso 1 1 calc R . .
H21B H 0.1374 0.1990 0.5473 0.088 Uiso 1 1 calc R . .
H21C H 0.1228 0.1769 0.4188 0.088 Uiso 1 1 calc R . .
C32 C 0.27992(14) 0.14636(13) 0.3966(6) 0.0652(19) Uani 1 1 d . . .
H32A H 0.2923 0.1340 0.4133 0.098 Uiso 1 1 calc R . .
H32B H 0.2742 0.1447 0.3051 0.098 Uiso 1 1 calc R . .
H32C H 0.2589 0.1362 0.4477 0.098 Uiso 1 1 calc R . .
C7 C 0.26734(13) 0.23011(14) 0.9001(5) 0.0563(17) Uani 1 1 d . . .
H7A H 0.2788 0.2233 0.8363 0.084 Uiso 1 1 calc R . .
H7B H 0.2779 0.2324 0.9845 0.084 Uiso 1 1 calc R . .
H7C H 0.2696 0.2521 0.8751 0.084 Uiso 1 1 calc R . .
C28 C 0.29417(15) 0.17570(15) 0.6870(5) 0.0639(19) Uani 1 1 d . . .
H28A H 0.2997 0.1573 0.6868 0.096 Uiso 1 1 calc R . .
H28B H 0.2693 0.1658 0.6886 0.096 Uiso 1 1 calc R . .
H28C H 0.3042 0.1900 0.7633 0.096 Uiso 1 1 calc R . .
C11 C 0.19396(13) 0.24398(14) 0.7490(5) 0.0564(18) Uani 1 1 d . . .
H11A H 0.1766 0.2216 0.7159 0.085 Uiso 1 1 calc R . .
H11B H 0.1868 0.2609 0.7322 0.085 Uiso 1 1 calc R . .
H11C H 0.1966 0.2423 0.8418 0.085 Uiso 1 1 calc R . .
C20 C 0.11800(14) 0.10544(15) 0.4023(5) 0.0638(19) Uani 1 1 d . . .
H20A H 0.1170 0.0833 0.4038 0.096 Uiso 1 1 calc R . .
H20B H 0.1413 0.1234 0.3808 0.096 Uiso 1 1 calc R . .
H20C H 0.1020 0.1050 0.3376 0.096 Uiso 1 1 calc R . .
C18 C 0.05973(14) 0.08915(14) 0.8574(5) 0.0631(19) Uani 1 1 d . . .
H18A H 0.0358 0.0761 0.8299 0.095 Uiso 1 1 calc R . .
H18B H 0.0625 0.1066 0.9196 0.095 Uiso 1 1 calc R . .
H18C H 0.0663 0.0737 0.8975 0.095 Uiso 1 1 calc R . .
C6 C 0.14365(14) 0.14400(14) 1.0507(5) 0.0630(19) Uani 1 1 d . . .
H6A H 0.1268 0.1512 1.0337 0.094 Uiso 1 1 calc R . .
H6B H 0.1499 0.1474 1.1420 0.094 Uiso 1 1 calc R . .
H6C H 0.1338 0.1198 1.0288 0.094 Uiso 1 1 calc R . .
C31 C 0.32549(13) 0.20989(14) 0.2002(5) 0.0618(19) Uani 1 1 d . . .
H31A H 0.3256 0.2295 0.1597 0.093 Uiso 1 1 calc R . .
H31B H 0.3058 0.1887 0.1688 0.093 Uiso 1 1 calc R . .
H31C H 0.3467 0.2100 0.1785 0.093 Uiso 1 1 calc R . .
C33 C 0.1221(2) 0.22607(18) 0.1117(9) 0.121(4) Uani 1 1 d . . .
H33A H 0.1017 0.2213 0.1623 0.146 Uiso 1 1 calc R A 1
H33B H 0.1167 0.2053 0.0618 0.146 Uiso 1 1 calc R A 1
Cl3 Cl 0.1567(4) 0.2362(3) 0.2166(17) 0.105(6) Uani 0.52(5) 1 d P B 1
Cl3A Cl 0.1609(5) 0.2342(5) 0.175(4) 0.223(10) Uani 0.48(5) 1 d P B 2
Cl4 Cl 0.1332(5) 0.2618(5) 0.0017(12) 0.108(5) Uani 0.52(5) 1 d P B 1
Cl4A Cl 0.1238(12) 0.2536(10) -0.0023(19) 0.202(9) Uani 0.48(5) 1 d P B 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 N1 2.108(4) . ?
Ir1 C15 2.160(5) . ?
Ir1 C14 2.161(5) . ?
Ir1 C16 2.180(5) . ?
Ir1 C13 2.194(5) . ?
Ir1 C17 2.210(5) . ?
Ir1 S1 2.3603(13) . ?
Ir1 Cl1 2.4119(14) . ?
Ir2 N4 2.104(4) . ?
Ir2 C26 2.144(5) . ?
Ir2 C27 2.154(5) . ?
Ir2 C23 2.160(6) . ?
Ir2 C25 2.192(5) . ?
Ir2 C24 2.213(5) . ?
Ir2 S2 2.3580(14) . ?
Ir2 Cl2 2.4164(14) . ?
S2 C1 1.749(5) . ?
S1 C1 1.722(5) . ?
N2 C5 1.352(6) . ?
N2 N1 1.407(5) . ?
N2 C2 1.423(6) . ?
N3 C8 1.368(6) . ?
N3 N4 1.387(5) . ?
N3 C2 1.433(6) . ?
C2 C1 1.355(6) . ?
N1 C3 1.334(6) . ?
N4 C10 1.354(6) . ?
C16 C15 1.430(7) . ?
C16 C17 1.459(7) . ?
C16 C21 1.506(6) . ?
C14 C15 1.415(7) . ?
C14 C13 1.447(7) . ?
C14 C19 1.488(6) . ?
C15 C20 1.508(7) . ?
C5 C4 1.356(7) . ?
C5 C7 1.504(6) . ?
C13 C17 1.434(7) . ?
C13 C18 1.513(6) . ?
C23 C27 1.431(7) . ?
C23 C24 1.435(7) . ?
C23 C28 1.510(7) . ?
C17 C22 1.498(6) . ?
C24 C25 1.422(7) . ?
C24 C29 1.488(7) . ?
C26 C27 1.416(7) . ?
C26 C25 1.450(7) . ?
C26 C31 1.510(7) . ?
C27 C32 1.508(6) . ?
C3 C4 1.382(7) . ?
C3 C6 1.504(7) . ?
C30 C25 1.496(6) . ?
C9 C8 1.364(6) . ?
C9 C10 1.386(6) . ?
C12 C10 1.490(6) . ?
C8 C11 1.488(6) . ?
C33 Cl4A 1.66(2) . ?
C33 Cl3A 1.695(19) . ?
C33 Cl3 1.732(16) . ?
C33 Cl4 1.794(18) . ?

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 Ir1 C15 147.08(19) . . ?
N1 Ir1 C14 158.96(18) . . ?
C15 Ir1 C14 38.21(18) . . ?
N1 Ir1 C16 110.57(18) . . ?
C15 Ir1 C16 38.49(18) . . ?
C14 Ir1 C16 64.7(2) . . ?
N1 Ir1 C13 120.17(18) . . ?
C15 Ir1 C13 64.2(2) . . ?
C14 Ir1 C13 38.79(18) . . ?
C16 Ir1 C13 64.5(2) . . ?
N1 Ir1 C17 98.54(17) . . ?
C15 Ir1 C17 64.25(19) . . ?
C14 Ir1 C17 64.46(19) . . ?
C16 Ir1 C17 38.83(18) . . ?
C13 Ir1 C17 38.02(17) . . ?
N1 Ir1 S1 85.79(11) . . ?
C15 Ir1 S1 92.87(15) . . ?
C14 Ir1 S1 115.24(15) . . ?
C16 Ir1 S1 105.81(15) . . ?
C13 Ir1 S1 153.89(15) . . ?
C17 Ir1 S1 143.58(16) . . ?
N1 Ir1 Cl1 88.86(12) . . ?
C15 Ir1 Cl1 123.88(16) . . ?
C14 Ir1 Cl1 93.36(15) . . ?
C16 Ir1 Cl1 157.89(15) . . ?
C13 Ir1 Cl1 97.02(15) . . ?
C17 Ir1 Cl1 130.59(16) . . ?
S1 Ir1 Cl1 85.41(5) . . ?
N4 Ir2 C26 159.42(19) . . ?
N4 Ir2 C27 145.6(2) . . ?
C26 Ir2 C27 38.46(18) . . ?
N4 Ir2 C23 109.23(19) . . ?
C26 Ir2 C23 64.8(2) . . ?
C27 Ir2 C23 38.74(19) . . ?
N4 Ir2 C25 120.37(18) . . ?
C26 Ir2 C25 39.05(18) . . ?
C27 Ir2 C25 64.4(2) . . ?
C23 Ir2 C25 64.1(2) . . ?
N4 Ir2 C24 98.35(18) . . ?
C26 Ir2 C24 64.3(2) . . ?
C27 Ir2 C24 64.2(2) . . ?
C23 Ir2 C24 38.30(18) . . ?
C25 Ir2 C24 37.67(18) . . ?
N4 Ir2 S2 86.23(11) . . ?
C26 Ir2 S2 114.32(15) . . ?
C27 Ir2 S2 92.94(15) . . ?
C23 Ir2 S2 107.65(16) . . ?
C25 Ir2 S2 153.33(15) . . ?
C24 Ir2 S2 145.22(15) . . ?
N4 Ir2 Cl2 88.40(12) . . ?
C26 Ir2 Cl2 94.18(15) . . ?
C27 Ir2 Cl2 125.87(17) . . ?
C23 Ir2 Cl2 158.19(15) . . ?
C25 Ir2 Cl2 96.21(15) . . ?
C24 Ir2 Cl2 128.77(15) . . ?
S2 Ir2 Cl2 85.62(5) . . ?
C1 S2 Ir2 102.05(17) . . ?
C1 S1 Ir1 101.59(17) . . ?
C5 N2 N1 108.9(4) . . ?
C5 N2 C2 128.7(5) . . ?
N1 N2 C2 121.6(4) . . ?
C8 N3 N4 110.6(4) . . ?
C8 N3 C2 126.7(4) . . ?
N4 N3 C2 121.9(4) . . ?
C1 C2 N2 123.2(5) . . ?
C1 C2 N3 123.0(5) . . ?
N2 C2 N3 113.8(4) . . ?
C2 C1 S1 122.0(4) . . ?
C2 C1 S2 120.7(4) . . ?
S1 C1 S2 117.2(3) . . ?
C3 N1 N2 105.4(4) . . ?
C3 N1 Ir1 129.6(4) . . ?
N2 N1 Ir1 123.6(3) . . ?
C10 N4 N3 105.2(4) . . ?
C10 N4 Ir2 128.8(4) . . ?
N3 N4 Ir2 123.5(3) . . ?
C15 C16 C17 107.1(5) . . ?
C15 C16 C21 125.2(5) . . ?
C17 C16 C21 127.2(5) . . ?
C15 C16 Ir1 70.0(3) . . ?
C17 C16 Ir1 71.7(3) . . ?
C21 C16 Ir1 129.5(3) . . ?
C15 C14 C13 107.8(5) . . ?
C15 C14 C19 127.3(5) . . ?
C13 C14 C19 124.8(5) . . ?
C15 C14 Ir1 70.8(3) . . ?
C13 C14 Ir1 71.8(3) . . ?
C19 C14 Ir1 126.1(4) . . ?
C14 C15 C16 109.5(5) . . ?
C14 C15 C20 127.1(5) . . ?
C16 C15 C20 123.3(5) . . ?
C14 C15 Ir1 71.0(3) . . ?
C16 C15 Ir1 71.5(3) . . ?
C20 C15 Ir1 126.5(4) . . ?
N2 C5 C4 108.3(5) . . ?
N2 C5 C7 122.8(5) . . ?
C4 C5 C7 128.9(5) . . ?
C17 C13 C14 108.1(5) . . ?
C17 C13 C18 127.3(5) . . ?
C14 C13 C18 124.4(5) . . ?
C17 C13 Ir1 71.6(3) . . ?
C14 C13 Ir1 69.4(3) . . ?
C18 C13 Ir1 128.7(4) . . ?
C27 C23 C24 108.1(5) . . ?
C27 C23 C28 124.6(5) . . ?
C24 C23 C28 126.8(6) . . ?
C27 C23 Ir2 70.4(3) . . ?
C24 C23 Ir2 72.8(3) . . ?
C28 C23 Ir2 128.6(4) . . ?
C13 C17 C16 107.6(5) . . ?
C13 C17 C22 125.6(5) . . ?
C16 C17 C22 126.6(5) . . ?
C13 C17 Ir1 70.4(3) . . ?
C16 C17 Ir1 69.5(3) . . ?
C22 C17 Ir1 129.7(4) . . ?
C25 C24 C23 107.9(5) . . ?
C25 C24 C29 126.8(5) . . ?
C23 C24 C29 125.2(5) . . ?
C25 C24 Ir2 70.4(3) . . ?
C23 C24 Ir2 68.9(3) . . ?
C29 C24 Ir2 128.8(4) . . ?
C27 C26 C25 108.0(5) . . ?
C27 C26 C31 126.8(5) . . ?
C25 C26 C31 125.1(5) . . ?
C27 C26 Ir2 71.2(3) . . ?
C25 C26 Ir2 72.3(3) . . ?
C31 C26 Ir2 125.7(4) . . ?
C26 C27 C23 108.2(5) . . ?
C26 C27 C32 126.2(6) . . ?
C23 C27 C32 125.5(5) . . ?
C26 C27 Ir2 70.4(3) . . ?
C23 C27 Ir2 70.9(3) . . ?
C32 C27 Ir2 127.1(4) . . ?
N1 C3 C4 110.6(5) . . ?
N1 C3 C6 122.7(5) . . ?
C4 C3 C6 126.7(5) . . ?
C5 C4 C3 106.8(5) . . ?
C24 C25 C26 107.8(5) . . ?
C24 C25 C30 126.1(5) . . ?
C26 C25 C30 126.1(5) . . ?
C24 C25 Ir2 72.0(3) . . ?
C26 C25 Ir2 68.7(3) . . ?
C30 C25 Ir2 127.2(4) . . ?
C8 C9 C10 107.9(5) . . ?
N4 C10 C9 109.8(5) . . ?
N4 C10 C12 122.2(5) . . ?
C9 C10 C12 128.0(5) . . ?
C9 C8 N3 106.5(5) . . ?
C9 C8 C11 131.4(5) . . ?
N3 C8 C11 122.1(5) . . ?
Cl4A C33 Cl3A 116.3(13) . . ?
Cl4A C33 Cl3 122.3(16) . . ?
Cl3A C33 Cl3 16.4(13) . . ?
Cl4A C33 Cl4 12.4(17) . . ?
Cl3A C33 Cl4 104.4(9) . . ?
Cl3 C33 Cl4 109.9(7) . . ?

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        29.45
_diffrn_measured_fraction_theta_full 0.943
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.142
