# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1018749'
_audit_update_record             
;
2015-08-12 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H35 Cl Ir N O2'
_chemical_formula_sum            'C29 H35 Cl Ir N O2'
_chemical_formula_weight         657.25

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.5776(3)
_cell_length_b                   11.6804(4)
_cell_length_c                   14.1330(5)
_cell_angle_alpha                98.6090(17)
_cell_angle_beta                 98.7430(17)
_cell_angle_gamma                101.8740(16)
_cell_volume                     1345.40(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.42

_exptl_crystal_description       Needles
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_absorpt_coefficient_mu    5.087
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5831
_exptl_absorpt_correction_T_max  0.7372
_exptl_absorpt_process_details   
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45422
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         27.69
_reflns_number_total             6288
_reflns_number_gt                5739
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0251P)²+0.7112P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6288
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0502
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
C1 C 0.4326(4) 0.3013(3) 0.2914(2) 0.0429(6) Uani 1 1 d . . .
C2 C 0.3108(4) 0.1928(3) 0.2626(2) 0.0467(7) Uani 1 1 d . . .
C3 C 0.3366(4) 0.1297(2) 0.1727(2) 0.0437(7) Uani 1 1 d . . .
C4 C 0.4693(3) 0.1993(3) 0.1455(2) 0.0409(6) Uani 1 1 d . . .
C5 C 0.5274(3) 0.3084(2) 0.2161(2) 0.0407(6) Uani 1 1 d . . .
C6 C 0.4658(5) 0.3863(4) 0.3861(3) 0.0707(11) Uani 1 1 d . . .
H6A H 0.5471 0.3666 0.4313 0.106 Uiso 1 1 calc R . .
H6B H 0.3679 0.3810 0.4120 0.106 Uiso 1 1 calc R . .
H6C H 0.5037 0.4659 0.3758 0.106 Uiso 1 1 calc R . .
C7 C 0.1866(5) 0.1440(4) 0.3192(3) 0.0759(11) Uani 1 1 d . . .
H7A H 0.2197 0.0821 0.3491 0.114 Uiso 1 1 calc R . .
H7B H 0.0838 0.1121 0.2760 0.114 Uiso 1 1 calc R . .
H7C H 0.1767 0.2066 0.3687 0.114 Uiso 1 1 calc R . .
C8 C 0.2380(5) 0.0089(3) 0.1198(3) 0.0729(11) Uani 1 1 d . . .
H8A H 0.1291 -0.0015 0.1315 0.109 Uiso 1 1 calc R . .
H8B H 0.2856 -0.0516 0.1430 0.109 Uiso 1 1 calc R . .
H8C H 0.2366 0.0028 0.0512 0.109 Uiso 1 1 calc R . .
C9 C 0.5463(5) 0.1680(4) 0.0597(3) 0.0659(10) Uani 1 1 d . . .
H9A H 0.4661 0.1154 0.0082 0.099 Uiso 1 1 calc R . .
H9B H 0.6314 0.1294 0.0787 0.099 Uiso 1 1 calc R . .
H9C H 0.5907 0.2393 0.0374 0.099 Uiso 1 1 calc R . .
C10 C 0.6833(4) 0.3975(3) 0.2211(3) 0.0678(10) Uani 1 1 d . . .
H10A H 0.6815 0.4718 0.2601 0.102 Uiso 1 1 calc R . .
H10B H 0.6952 0.4091 0.1565 0.102 Uiso 1 1 calc R . .
H10C H 0.7727 0.3685 0.2499 0.102 Uiso 1 1 calc R . .
C11 C 0.2186(3) 0.4648(2) 0.1889(2) 0.0373(6) Uani 1 1 d . . .
C12 C 0.1848(4) 0.5179(3) 0.2759(2) 0.0448(7) Uani 1 1 d . . .
H12 H 0.1933 0.4807 0.3296 0.054 Uiso 1 1 calc R . .
C13 C 0.1385(4) 0.6260(3) 0.2839(3) 0.0519(8) Uani 1 1 d . . .
C14 C 0.1215(4) 0.6831(3) 0.2054(3) 0.0595(9) Uani 1 1 d . . .
H14 H 0.0912 0.7555 0.2123 0.071 Uiso 1 1 calc R . .
C15 C 0.1493(4) 0.6330(3) 0.1176(3) 0.0534(8) Uani 1 1 d . . .
H15 H 0.1374 0.6703 0.0642 0.064 Uiso 1 1 calc R . .
C16 C 0.1958(3) 0.5248(2) 0.1096(2) 0.0419(6) Uani 1 1 d . . .
C17 C 0.2214(4) 0.4626(3) 0.0202(2) 0.0448(7) Uani 1 1 d . . .
H17 H 0.2088 0.4928 -0.0370 0.054 Uiso 1 1 calc R . .
C18 C 0.2854(3) 0.2960(3) -0.0655(2) 0.0404(6) Uani 1 1 d . . .
C19 C 0.2064(4) 0.1768(3) -0.0953(2) 0.0482(7) Uani 1 1 d . . .
H19 H 0.1405 0.1391 -0.0572 0.058 Uiso 1 1 calc R . .
C20 C 0.2263(4) 0.1145(3) -0.1819(2) 0.0532(8) Uani 1 1 d . . .
H20 H 0.1724 0.0347 -0.2013 0.064 Uiso 1 1 calc R . .
C21 C 0.3248(4) 0.1674(3) -0.2414(2) 0.0481(7) Uani 1 1 d . . .
C22 C 0.3410(4) 0.0963(3) -0.3385(2) 0.0571(8) Uani 1 1 d . . .
C23 C 0.1802(6) 0.0408(5) -0.4010(4) 0.108(2) Uani 1 1 d . . .
H23A H 0.1229 -0.0200 -0.3718 0.163 Uiso 1 1 calc R . .
H23B H 0.1944 0.0060 -0.4642 0.163 Uiso 1 1 calc R . .
H23C H 0.1191 0.1003 -0.4075 0.163 Uiso 1 1 calc R . .
C24 C 0.4294(14) 0.0054(10) -0.3215(5) 0.267(8) Uani 1 1 d . . .
H24A H 0.5393 0.0428 -0.2900 0.400 Uiso 1 1 calc R . .
H24B H 0.4290 -0.0434 -0.3826 0.400 Uiso 1 1 calc R . .
H24C H 0.3784 -0.0433 -0.2806 0.400 Uiso 1 1 calc R . .
C25 C 0.4287(11) 0.1765(7) -0.3985(5) 0.213(6) Uani 1 1 d . . .
H25A H 0.5388 0.2095 -0.3655 0.320 Uiso 1 1 calc R . .
H25B H 0.3751 0.2398 -0.4069 0.320 Uiso 1 1 calc R . .
H25C H 0.4276 0.1308 -0.4612 0.320 Uiso 1 1 calc R . .
C26 C 0.4057(4) 0.2846(3) -0.2078(2) 0.0541(8) Uani 1 1 d . . .
H26 H 0.4749 0.3216 -0.2446 0.065 Uiso 1 1 calc R . .
C27 C 0.3879(4) 0.3490(3) -0.1217(2) 0.0487(7) Uani 1 1 d . . .
H27 H 0.4445 0.4281 -0.1013 0.058 Uiso 1 1 calc R . .
C28 C 0.1080(6) 0.6855(4) 0.3773(3) 0.0737(11) Uani 1 1 d . . .
C29 C 0.0701(9) 0.6695(5) 0.5373(4) 0.124(2) Uani 1 1 d . . .
H29A H -0.0275 0.6976 0.5257 0.186 Uiso 1 1 calc R . .
H29B H 0.1586 0.7349 0.5700 0.186 Uiso 1 1 calc R . .
H29C H 0.0561 0.6098 0.5771 0.186 Uiso 1 1 calc R . .
N1 N 0.2629(3) 0.3621(2) 0.02243(17) 0.0382(5) Uani 1 1 d . . .
O1 O 0.0954(7) 0.7859(3) 0.3934(3) 0.1392(18) Uani 1 1 d . . .
O2 O 0.1050(5) 0.6188(3) 0.4451(2) 0.0951(11) Uani 1 1 d . . .
Cl1 Cl -0.00930(9) 0.22308(8) 0.10875(7) 0.05291(19) Uani 1 1 d . . .
Ir1 Ir 0.277825(11) 0.304720(8) 0.155538(7) 0.03240(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.427(4) . ?
C1 C5 1.437(4) . ?
C1 C6 1.492(4) . ?
C1 Ir1 2.174(3) . ?
C2 C3 1.442(4) . ?
C2 C7 1.498(4) . ?
C2 Ir1 2.167(3) . ?
C3 C4 1.397(4) . ?
C3 C8 1.505(4) . ?
C3 Ir1 2.242(3) . ?
C4 C5 1.440(4) . ?
C4 C9 1.500(4) . ?
C4 Ir1 2.255(3) . ?
C5 C10 1.501(4) . ?
C5 Ir1 2.171(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.391(4) . ?
C11 C16 1.418(4) . ?
C11 Ir1 2.044(3) . ?
C12 C13 1.395(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(5) . ?
C13 C28 1.483(5) . ?
C14 C15 1.368(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.432(4) . ?
C17 N1 1.298(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(4) . ?
C18 C27 1.387(4) . ?
C18 N1 1.423(4) . ?
C19 C20 1.379(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.400(4) . ?
C20 H20 0.9300 . ?
C21 C26 1.377(5) . ?
C21 C22 1.535(4) . ?
C22 C24 1.454(7) . ?
C22 C23 1.481(6) . ?
C22 C25 1.518(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.379(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O1 1.192(5) . ?
C28 O2 1.322(5) . ?
C29 O2 1.448(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N1 Ir1 2.084(2) . ?
Cl1 Ir1 2.4004(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 107.2(3) . . ?
C2 C1 C6 126.6(3) . . ?
C5 C1 C6 126.0(3) . . ?
C2 C1 Ir1 70.55(17) . . ?
C5 C1 Ir1 70.57(16) . . ?
C6 C1 Ir1 128.2(2) . . ?
C1 C2 C3 108.3(3) . . ?
C1 C2 C7 127.0(3) . . ?
C3 C2 C7 124.4(3) . . ?
C1 C2 Ir1 71.07(16) . . ?
C3 C2 Ir1 73.78(17) . . ?
C7 C2 Ir1 125.7(2) . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 C8 126.9(3) . . ?
C2 C3 C8 125.1(3) . . ?
C4 C3 Ir1 72.38(16) . . ?
C2 C3 Ir1 68.09(16) . . ?
C8 C3 Ir1 125.9(2) . . ?
C3 C4 C5 108.7(3) . . ?
C3 C4 C9 127.3(3) . . ?
C5 C4 C9 123.9(3) . . ?
C3 C4 Ir1 71.43(15) . . ?
C5 C4 Ir1 67.88(15) . . ?
C9 C4 Ir1 128.1(2) . . ?
C1 C5 C4 107.6(2) . . ?
C1 C5 C10 126.2(3) . . ?
C4 C5 C10 124.7(3) . . ?
C1 C5 Ir1 70.79(16) . . ?
C4 C5 Ir1 74.21(16) . . ?
C10 C5 Ir1 131.7(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 115.8(3) . . ?
C12 C11 Ir1 129.0(2) . . ?
C16 C11 Ir1 114.9(2) . . ?
C11 C12 C13 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 121.3(3) . . ?
C14 C13 C28 117.3(3) . . ?
C12 C13 C28 121.4(3) . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C15 C16 C11 123.1(3) . . ?
C15 C16 C17 123.3(3) . . ?
C11 C16 C17 113.6(2) . . ?
N1 C17 C16 117.1(3) . . ?
N1 C17 H17 121.5 . . ?
C16 C17 H17 121.5 . . ?
C19 C18 C27 119.1(3) . . ?
C19 C18 N1 120.2(3) . . ?
C27 C18 N1 120.6(3) . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 122.2(3) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C26 C21 C20 116.6(3) . . ?
C26 C21 C22 122.5(3) . . ?
C20 C21 C22 120.9(3) . . ?
C24 C22 C23 109.9(6) . . ?
C24 C22 C25 108.7(6) . . ?
C23 C22 C25 104.6(5) . . ?
C24 C22 C21 110.5(3) . . ?
C23 C22 C21 111.4(3) . . ?
C25 C22 C21 111.5(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 C27 122.4(3) . . ?
C21 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C18 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C18 C27 H27 120.0 . . ?
O1 C28 O2 121.8(4) . . ?
O1 C28 C13 124.3(4) . . ?
O2 C28 C13 113.8(3) . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 N1 C18 118.8(2) . . ?
C17 N1 Ir1 116.4(2) . . ?
C18 N1 Ir1 124.63(18) . . ?
C28 O2 C29 116.8(3) . . ?
C11 Ir1 N1 77.89(10) . . ?
C11 Ir1 C2 122.13(12) . . ?
N1 Ir1 C2 159.97(11) . . ?
C11 Ir1 C5 113.28(11) . . ?
N1 Ir1 C5 110.63(10) . . ?
C2 Ir1 C5 64.21(11) . . ?
C11 Ir1 C1 100.90(11) . . ?
N1 Ir1 C1 146.59(11) . . ?
C2 Ir1 C1 38.38(12) . . ?
C5 Ir1 C1 38.63(11) . . ?
C11 Ir1 C3 160.26(12) . . ?
N1 Ir1 C3 121.84(10) . . ?
C2 Ir1 C3 38.13(12) . . ?
C5 Ir1 C3 62.98(11) . . ?
C1 Ir1 C3 63.52(11) . . ?
C11 Ir1 C4 149.38(11) . . ?
N1 Ir1 C4 100.94(10) . . ?
C2 Ir1 C4 62.55(11) . . ?
C5 Ir1 C4 37.91(10) . . ?
C1 Ir1 C4 63.20(10) . . ?
C3 Ir1 C4 36.19(11) . . ?
C11 Ir1 Cl1 85.54(8) . . ?
N1 Ir1 Cl1 86.38(7) . . ?
C2 Ir1 Cl1 94.15(9) . . ?
C5 Ir1 Cl1 156.43(8) . . ?
C1 Ir1 Cl1 127.00(9) . . ?
C3 Ir1 Cl1 94.43(8) . . ?
C4 Ir1 Cl1 125.06(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
C5 C1 C2 C3 3.5(3) . . . . ?
C6 C1 C2 C3 -171.4(3) . . . . ?
Ir1 C1 C2 C3 64.9(2) . . . . ?
C5 C1 C2 C7 177.6(3) . . . . ?
C6 C1 C2 C7 2.8(5) . . . . ?
Ir1 C1 C2 C7 -121.0(3) . . . . ?
C5 C1 C2 Ir1 -61.41(19) . . . . ?
C6 C1 C2 Ir1 123.7(3) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C7 C2 C3 C4 -175.7(3) . . . . ?
Ir1 C2 C3 C4 61.7(2) . . . . ?
C1 C2 C3 C8 177.6(3) . . . . ?
C7 C2 C3 C8 3.2(5) . . . . ?
Ir1 C2 C3 C8 -119.3(3) . . . . ?
C1 C2 C3 Ir1 -63.1(2) . . . . ?
C7 C2 C3 Ir1 122.6(3) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C8 C3 C4 C5 179.8(3) . . . . ?
Ir1 C3 C4 C5 57.76(19) . . . . ?
C2 C3 C4 C9 176.8(3) . . . . ?
C8 C3 C4 C9 -2.1(5) . . . . ?
Ir1 C3 C4 C9 -124.2(3) . . . . ?
C2 C3 C4 Ir1 -59.0(2) . . . . ?
C8 C3 C4 Ir1 122.1(3) . . . . ?
C2 C1 C5 C4 -4.2(3) . . . . ?
C6 C1 C5 C4 170.7(3) . . . . ?
Ir1 C1 C5 C4 -65.61(19) . . . . ?
C2 C1 C5 C10 -170.5(3) . . . . ?
C6 C1 C5 C10 4.4(5) . . . . ?
Ir1 C1 C5 C10 128.1(3) . . . . ?
C2 C1 C5 Ir1 61.4(2) . . . . ?
C6 C1 C5 Ir1 -123.7(3) . . . . ?
C3 C4 C5 C1 3.4(3) . . . . ?
C9 C4 C5 C1 -174.7(3) . . . . ?
Ir1 C4 C5 C1 63.36(19) . . . . ?
C3 C4 C5 C10 169.9(3) . . . . ?
C9 C4 C5 C10 -8.2(5) . . . . ?
Ir1 C4 C5 C10 -130.1(3) . . . . ?
C3 C4 C5 Ir1 -59.9(2) . . . . ?
C9 C4 C5 Ir1 121.9(3) . . . . ?
C16 C11 C12 C13 -2.7(4) . . . . ?
Ir1 C11 C12 C13 -176.8(2) . . . . ?
C11 C12 C13 C14 1.2(5) . . . . ?
C11 C12 C13 C28 -177.8(3) . . . . ?
C12 C13 C14 C15 0.5(5) . . . . ?
C28 C13 C14 C15 179.5(3) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C14 C15 C16 C11 -1.2(5) . . . . ?
C14 C15 C16 C17 177.4(3) . . . . ?
C12 C11 C16 C15 2.7(4) . . . . ?
Ir1 C11 C16 C15 177.6(2) . . . . ?
C12 C11 C16 C17 -175.9(3) . . . . ?
Ir1 C11 C16 C17 -1.0(3) . . . . ?
C15 C16 C17 N1 -179.3(3) . . . . ?
C11 C16 C17 N1 -0.7(4) . . . . ?
C27 C18 C19 C20 -2.4(5) . . . . ?
N1 C18 C19 C20 178.4(3) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C19 C20 C21 C26 1.9(5) . . . . ?
C19 C20 C21 C22 -178.5(3) . . . . ?
C26 C21 C22 C24 110.5(7) . . . . ?
C20 C21 C22 C24 -69.1(7) . . . . ?
C26 C21 C22 C23 -127.0(4) . . . . ?
C20 C21 C22 C23 53.4(5) . . . . ?
C26 C21 C22 C25 -10.6(6) . . . . ?
C20 C21 C22 C25 169.9(5) . . . . ?
C20 C21 C26 C27 -2.1(5) . . . . ?
C22 C21 C26 C27 178.4(3) . . . . ?
C21 C26 C27 C18 0.0(5) . . . . ?
C19 C18 C27 C26 2.3(5) . . . . ?
N1 C18 C27 C26 -178.5(3) . . . . ?
C14 C13 C28 O1 -12.4(7) . . . . ?
C12 C13 C28 O1 166.6(5) . . . . ?
C14 C13 C28 O2 171.4(4) . . . . ?
C12 C13 C28 O2 -9.6(6) . . . . ?
C16 C17 N1 C18 178.4(2) . . . . ?
C16 C17 N1 Ir1 2.0(3) . . . . ?
C19 C18 N1 C17 -128.0(3) . . . . ?
C27 C18 N1 C17 52.8(4) . . . . ?
C19 C18 N1 Ir1 48.1(4) . . . . ?
C27 C18 N1 Ir1 -131.1(3) . . . . ?
O1 C28 O2 C29 5.8(8) . . . . ?
C13 C28 O2 C29 -177.9(4) . . . . ?
C12 C11 Ir1 N1 175.7(3) . . . . ?
C16 C11 Ir1 N1 1.5(2) . . . . ?
C12 C11 Ir1 C2 -3.7(3) . . . . ?
C16 C11 Ir1 C2 -177.81(19) . . . . ?
C12 C11 Ir1 C5 -76.9(3) . . . . ?
C16 C11 Ir1 C5 109.0(2) . . . . ?
C12 C11 Ir1 C1 -38.4(3) . . . . ?
C16 C11 Ir1 C1 147.5(2) . . . . ?
C12 C11 Ir1 C3 -2.3(5) . . . . ?
C16 C11 Ir1 C3 -176.4(3) . . . . ?
C12 C11 Ir1 C4 -93.3(3) . . . . ?
C16 C11 Ir1 C4 92.6(3) . . . . ?
C12 C11 Ir1 Cl1 88.4(3) . . . . ?
C16 C11 Ir1 Cl1 -85.7(2) . . . . ?
C17 N1 Ir1 C11 -2.0(2) . . . . ?
C18 N1 Ir1 C11 -178.1(2) . . . . ?
C17 N1 Ir1 C2 176.4(3) . . . . ?
C18 N1 Ir1 C2 0.3(4) . . . . ?
C17 N1 Ir1 C5 -112.5(2) . . . . ?
C18 N1 Ir1 C5 71.3(2) . . . . ?
C17 N1 Ir1 C1 -93.5(3) . . . . ?
C18 N1 Ir1 C1 90.4(3) . . . . ?
C17 N1 Ir1 C3 177.2(2) . . . . ?
C18 N1 Ir1 C3 1.1(3) . . . . ?
C17 N1 Ir1 C4 -150.7(2) . . . . ?
C18 N1 Ir1 C4 33.1(2) . . . . ?
C17 N1 Ir1 Cl1 84.2(2) . . . . ?
C18 N1 Ir1 Cl1 -91.9(2) . . . . ?
C1 C2 Ir1 C11 -64.3(2) . . . . ?
C3 C2 Ir1 C11 179.23(16) . . . . ?
C7 C2 Ir1 C11 58.2(4) . . . . ?
C1 C2 Ir1 N1 117.5(3) . . . . ?
C3 C2 Ir1 N1 1.1(4) . . . . ?
C7 C2 Ir1 N1 -120.0(4) . . . . ?
C1 C2 Ir1 C5 38.08(16) . . . . ?
C3 C2 Ir1 C5 -78.37(18) . . . . ?
C7 C2 Ir1 C5 160.6(4) . . . . ?
C3 C2 Ir1 C1 -116.4(2) . . . . ?
C7 C2 Ir1 C1 122.5(4) . . . . ?
C1 C2 Ir1 C3 116.4(2) . . . . ?
C7 C2 Ir1 C3 -121.0(4) . . . . ?
C1 C2 Ir1 C4 80.65(18) . . . . ?
C3 C2 Ir1 C4 -35.80(17) . . . . ?
C7 C2 Ir1 C4 -156.8(4) . . . . ?
C1 C2 Ir1 Cl1 -151.66(15) . . . . ?
C3 C2 Ir1 Cl1 91.89(17) . . . . ?
C7 C2 Ir1 Cl1 -29.1(3) . . . . ?
C1 C5 Ir1 C11 77.96(18) . . . . ?
C4 C5 Ir1 C11 -166.48(16) . . . . ?
C10 C5 Ir1 C11 -43.8(4) . . . . ?
C1 C5 Ir1 N1 163.26(16) . . . . ?
C4 C5 Ir1 N1 -81.18(18) . . . . ?
C10 C5 Ir1 N1 41.5(3) . . . . ?
C1 C5 Ir1 C2 -37.83(17) . . . . ?
C4 C5 Ir1 C2 77.72(18) . . . . ?
C10 C5 Ir1 C2 -159.6(4) . . . . ?
C4 C5 Ir1 C1 115.6(2) . . . . ?
C10 C5 Ir1 C1 -121.8(4) . . . . ?
C1 C5 Ir1 C3 -80.59(18) . . . . ?
C4 C5 Ir1 C3 34.97(17) . . . . ?
C10 C5 Ir1 C3 157.6(4) . . . . ?
C1 C5 Ir1 C4 -115.6(2) . . . . ?
C10 C5 Ir1 C4 122.6(4) . . . . ?
C1 C5 Ir1 Cl1 -62.8(3) . . . . ?
C4 C5 Ir1 Cl1 52.8(3) . . . . ?
C10 C5 Ir1 Cl1 175.4(2) . . . . ?
C2 C1 Ir1 C11 129.00(17) . . . . ?
C5 C1 Ir1 C11 -113.81(17) . . . . ?
C6 C1 Ir1 C11 7.2(3) . . . . ?
C2 C1 Ir1 N1 -146.51(19) . . . . ?
C5 C1 Ir1 N1 -29.3(3) . . . . ?
C6 C1 Ir1 N1 91.7(4) . . . . ?
C5 C1 Ir1 C2 117.2(2) . . . . ?
C6 C1 Ir1 C2 -121.8(4) . . . . ?
C2 C1 Ir1 C5 -117.2(2) . . . . ?
C6 C1 Ir1 C5 121.0(4) . . . . ?
C2 C1 Ir1 C3 -38.14(17) . . . . ?
C5 C1 Ir1 C3 79.06(17) . . . . ?
C6 C1 Ir1 C3 -159.9(4) . . . . ?
C2 C1 Ir1 C4 -78.81(18) . . . . ?
C5 C1 Ir1 C4 38.39(16) . . . . ?
C6 C1 Ir1 C4 159.4(4) . . . . ?
C2 C1 Ir1 Cl1 36.36(19) . . . . ?
C5 C1 Ir1 Cl1 153.56(13) . . . . ?
C6 C1 Ir1 Cl1 -85.4(3) . . . . ?
C4 C3 Ir1 C11 -120.4(3) . . . . ?
C2 C3 Ir1 C11 -1.9(4) . . . . ?
C8 C3 Ir1 C11 116.4(4) . . . . ?
C4 C3 Ir1 N1 62.0(2) . . . . ?
C2 C3 Ir1 N1 -179.56(16) . . . . ?
C8 C3 Ir1 N1 -61.2(3) . . . . ?
C4 C3 Ir1 C2 -118.5(3) . . . . ?
C8 C3 Ir1 C2 118.4(4) . . . . ?
C4 C3 Ir1 C5 -36.61(17) . . . . ?
C2 C3 Ir1 C5 81.87(19) . . . . ?
C8 C3 Ir1 C5 -159.8(3) . . . . ?
C4 C3 Ir1 C1 -80.09(19) . . . . ?
C2 C3 Ir1 C1 38.39(18) . . . . ?
C8 C3 Ir1 C1 156.7(3) . . . . ?
C2 C3 Ir1 C4 118.5(3) . . . . ?
C8 C3 Ir1 C4 -123.2(4) . . . . ?
C4 C3 Ir1 Cl1 150.44(17) . . . . ?
C2 C3 Ir1 Cl1 -91.08(17) . . . . ?
C8 C3 Ir1 Cl1 27.3(3) . . . . ?
C3 C4 Ir1 C11 145.1(2) . . . . ?
C5 C4 Ir1 C11 24.9(3) . . . . ?
C9 C4 Ir1 C11 -91.6(4) . . . . ?
C3 C4 Ir1 N1 -130.21(18) . . . . ?
C5 C4 Ir1 N1 109.62(17) . . . . ?
C9 C4 Ir1 N1 -6.9(3) . . . . ?
C3 C4 Ir1 C2 37.70(19) . . . . ?
C5 C4 Ir1 C2 -82.47(19) . . . . ?
C9 C4 Ir1 C2 161.0(3) . . . . ?
C3 C4 Ir1 C5 120.2(3) . . . . ?
C9 C4 Ir1 C5 -116.5(4) . . . . ?
C3 C4 Ir1 C1 81.0(2) . . . . ?
C5 C4 Ir1 C1 -39.12(17) . . . . ?
C9 C4 Ir1 C1 -155.6(3) . . . . ?
C5 C4 Ir1 C3 -120.2(3) . . . . ?
C9 C4 Ir1 C3 123.3(4) . . . . ?
C3 C4 Ir1 Cl1 -36.9(2) . . . . ?
C5 C4 Ir1 Cl1 -157.10(14) . . . . ?
C9 C4 Ir1 Cl1 86.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.69
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.075
####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.5517/cc1362x9
_database_code_depnum_ccdc_archive 'CCDC 1018750'
_audit_update_record             
;
2014-08-14 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 Cl Ir N2'
_chemical_formula_sum            'C28 H32 Cl Ir N2'
_chemical_formula_weight         624.23

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           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.4227(17)
_cell_length_b                   11.622(2)
_cell_length_c                   13.821(3)
_cell_angle_alpha                100.173(6)
_cell_angle_beta                 98.473(5)
_cell_angle_gamma                99.561(7)
_cell_volume                     1291.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.89

_exptl_crystal_description       Prism
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    5.291
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4441
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25338
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         29.15
_reflns_number_total             6901
_reflns_number_gt                6253
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Sir-92 (Altomare et al., 1993)'
_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)+(0.0247P)²+0.4229P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6901
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0522
_refine_ls_wR_factor_gt          0.0500
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5459(3) 0.8061(2) 0.8491(2) 0.0374(5) Uani 1 1 d . . .
C2 C 0.6846(3) 0.8740(2) 0.8262(2) 0.0405(6) Uani 1 1 d . . .
C3 C 0.7170(4) 0.8123(3) 0.7328(2) 0.0433(6) Uani 1 1 d . . .
C4 C 0.5923(3) 0.7070(2) 0.69660(19) 0.0389(6) Uani 1 1 d . . .
C5 C 0.4899(3) 0.7001(2) 0.7706(2) 0.0387(6) Uani 1 1 d . . .
C6 C 0.3294(4) 0.6148(3) 0.7565(3) 0.0594(9) Uani 1 1 d . . .
H6A H 0.3369 0.5388 0.7188 0.089 Uiso 1 1 calc R . .
H6B H 0.2444 0.6454 0.7211 0.089 Uiso 1 1 calc R . .
H6C H 0.3044 0.6058 0.8206 0.089 Uiso 1 1 calc R . .
C7 C 0.5612(5) 0.6233(3) 0.5977(2) 0.0604(9) Uani 1 1 d . . .
H7A H 0.4693 0.6386 0.5554 0.091 Uiso 1 1 calc R . .
H7B H 0.5380 0.5427 0.6069 0.091 Uiso 1 1 calc R . .
H7C H 0.6562 0.6349 0.5671 0.091 Uiso 1 1 calc R . .
C8 C 0.8491(5) 0.8583(4) 0.6796(3) 0.0690(10) Uani 1 1 d . . .
H8A H 0.9495 0.8886 0.7267 0.103 Uiso 1 1 calc R . .
H8B H 0.8183 0.9211 0.6487 0.103 Uiso 1 1 calc R . .
H8C H 0.8641 0.7947 0.6292 0.103 Uiso 1 1 calc R . .
C9 C 0.7836(4) 0.9910(3) 0.8860(3) 0.0598(9) Uani 1 1 d . . .
H9A H 0.8979 0.9885 0.8927 0.090 Uiso 1 1 calc R . .
H9B H 0.7546 1.0055 0.9511 0.090 Uiso 1 1 calc R . .
H9C H 0.7615 1.0538 0.8525 0.090 Uiso 1 1 calc R . .
C10 C 0.4613(4) 0.8370(3) 0.9357(2) 0.0563(8) Uani 1 1 d . . .
H10A H 0.4309 0.7672 0.9622 0.084 Uiso 1 1 calc R . .
H10B H 0.3649 0.8661 0.9135 0.084 Uiso 1 1 calc R . .
H10C H 0.5340 0.8975 0.9867 0.084 Uiso 1 1 calc R . .
C11 C 0.7169(3) 0.6844(2) 1.05763(19) 0.0381(5) Uani 1 1 d . . .
C12 C 0.7854(3) 0.8044(3) 1.0888(2) 0.0435(6) Uani 1 1 d . . .
H12 H 0.8474 0.8431 1.0494 0.052 Uiso 1 1 calc R . .
C13 C 0.7619(4) 0.8670(3) 1.1787(2) 0.0470(7) Uani 1 1 d . . .
H13 H 0.8108 0.9472 1.1995 0.056 Uiso 1 1 calc R . .
C14 C 0.6669(4) 0.8131(3) 1.2392(2) 0.0478(7) Uani 1 1 d . A .
C15 C 0.5986(4) 0.6931(3) 1.2059(2) 0.0532(8) Uani 1 1 d . . .
H15 H 0.5353 0.6544 1.2448 0.064 Uiso 1 1 calc R . .
C16 C 0.6219(4) 0.6290(3) 1.1161(2) 0.0496(7) Uani 1 1 d . . .
H16 H 0.5735 0.5486 1.0953 0.060 Uiso 1 1 calc R . .
C17 C 0.6410(4) 0.8855(3) 1.3382(2) 0.0578(8) Uani 1 1 d . . .
C18 C 0.8035(6) 0.9369(5) 1.4058(3) 0.1047(18) Uani 1 1 d . A .
H18A H 0.7864 0.9794 1.4684 0.157 Uiso 1 1 calc R . .
H18B H 0.8686 0.9905 1.3749 0.157 Uiso 1 1 calc R . .
H18C H 0.8593 0.8736 1.4174 0.157 Uiso 1 1 calc R . .
C19 C 0.480(4) 0.861(3) 1.361(2) 0.101(3) Uani 0.203(10) 1 d P A 1
H19A H 0.4612 0.7859 1.3804 0.151 Uiso 0.203(10) 1 calc PR A 1
H19B H 0.4005 0.8592 1.3022 0.151 Uiso 0.203(10) 1 calc PR A 1
H19C H 0.4688 0.9231 1.4139 0.151 Uiso 0.203(10) 1 calc PR A 1
C19' C 0.5549(9) 0.8001(7) 1.4004(5) 0.101(3) Uani 0.797(10) 1 d P A 2
H19D H 0.5242 0.8470 1.4565 0.151 Uiso 0.797(10) 1 calc PR A 2
H19E H 0.6293 0.7525 1.4238 0.151 Uiso 0.797(10) 1 calc PR A 2
H19F H 0.4590 0.7489 1.3586 0.151 Uiso 0.797(10) 1 calc PR A 2
C20 C 0.638(5) 1.023(3) 1.3281(17) 0.135(8) Uani 0.35(2) 1 d P A 1
H20A H 0.5446 1.0242 1.2795 0.203 Uiso 0.35(2) 1 calc PR A 1
H20B H 0.7362 1.0558 1.3072 0.203 Uiso 0.35(2) 1 calc PR A 1
H20C H 0.6309 1.0688 1.3916 0.203 Uiso 0.35(2) 1 calc PR A 1
C20' C 0.524(3) 0.9650(18) 1.3142(8) 0.135(8) Uani 0.65(2) 1 d P A 2
H20D H 0.4255 0.9178 1.2725 0.203 Uiso 0.65(2) 1 calc PR A 2
H20E H 0.5737 1.0222 1.2796 0.203 Uiso 0.65(2) 1 calc PR A 2
H20F H 0.4995 1.0059 1.3750 0.203 Uiso 0.65(2) 1 calc PR A 2
C21 C 0.7863(4) 0.5176(3) 0.9591(2) 0.0435(6) Uani 1 1 d . . .
H21 H 0.7938 0.4802 1.0133 0.052 Uiso 1 1 calc R . .
C22 C 0.8216(3) 0.4647(3) 0.8644(2) 0.0436(6) Uani 1 1 d . . .
C23 C 0.8064(3) 0.5357(2) 0.7913(2) 0.0402(6) Uani 1 1 d . . .
C24 C 0.8587(4) 0.4957(3) 0.7022(2) 0.0520(7) Uani 1 1 d . . .
H24 H 0.8560 0.5410 0.6530 0.062 Uiso 1 1 calc R . .
C25 C 0.9150(5) 0.3892(3) 0.6861(3) 0.0634(9) Uani 1 1 d . . .
C26 C 0.9228(5) 0.3193(3) 0.7577(3) 0.0674(10) Uani 1 1 d . . .
H26 H 0.9583 0.2474 0.7450 0.081 Uiso 1 1 calc R . .
C27 C 0.8773(4) 0.3574(3) 0.8478(3) 0.0576(8) Uani 1 1 d . . .
H27 H 0.8835 0.3123 0.8970 0.069 Uiso 1 1 calc R . .
C28 C 0.9711(7) 0.3553(5) 0.5926(4) 0.1029(17) Uani 1 1 d . . .
N1 N 0.7430(3) 0.6213(2) 0.96461(17) 0.0375(5) Uani 1 1 d . . .
N2 N 1.0139(9) 0.3289(6) 0.5197(4) 0.162(3) Uani 1 1 d . . .
Cl1 Cl 1.02716(8) 0.76776(8) 0.89819(6) 0.05398(19) Uani 1 1 d . . .
Ir1 Ir 0.739696(10) 0.693533(8) 0.836336(7) 0.03080(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.406(4) . ?
C1 C5 1.449(4) . ?
C1 C10 1.502(4) . ?
C1 Ir1 2.262(3) . ?
C2 C3 1.449(4) . ?
C2 C9 1.500(4) . ?
C2 Ir1 2.246(3) . ?
C3 C4 1.433(4) . ?
C3 C8 1.499(4) . ?
C3 Ir1 2.167(3) . ?
C4 C5 1.435(4) . ?
C4 C7 1.491(4) . ?
C4 Ir1 2.182(3) . ?
C5 C6 1.502(4) . ?
C5 Ir1 2.185(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.382(4) . ?
C11 C16 1.383(4) . ?
C11 N1 1.430(3) . ?
C12 C13 1.383(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(5) . ?
C14 C17 1.539(4) . ?
C15 C16 1.389(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C19 1.43(3) . ?
C17 C20' 1.497(11) . ?
C17 C18 1.503(6) . ?
C17 C19' 1.579(7) . ?
C17 C20 1.63(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C21 N1 1.308(4) . ?
C21 C22 1.439(4) . ?
C21 H21 0.9300 . ?
C22 C27 1.397(4) . ?
C22 C23 1.417(4) . ?
C23 C24 1.397(4) . ?
C23 Ir1 2.027(3) . ?
C24 C25 1.391(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(5) . ?
C25 C28 1.453(6) . ?
C26 C27 1.376(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 N2 1.129(6) . ?
N1 Ir1 2.090(2) . ?
Cl1 Ir1 2.4027(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 108.1(2) . . ?
C2 C1 C10 127.6(3) . . ?
C5 C1 C10 124.2(3) . . ?
C2 C1 Ir1 71.18(15) . . ?
C5 C1 Ir1 68.11(14) . . ?
C10 C1 Ir1 128.5(2) . . ?
C1 C2 C3 108.2(2) . . ?
C1 C2 C9 127.1(3) . . ?
C3 C2 C9 124.7(3) . . ?
C1 C2 Ir1 72.47(15) . . ?
C3 C2 Ir1 67.90(15) . . ?
C9 C2 Ir1 125.7(2) . . ?
C4 C3 C2 108.1(2) . . ?
C4 C3 C8 126.6(3) . . ?
C2 C3 C8 125.1(3) . . ?
C4 C3 Ir1 71.33(16) . . ?
C2 C3 Ir1 73.80(16) . . ?
C8 C3 Ir1 125.1(2) . . ?
C3 C4 C5 107.3(2) . . ?
C3 C4 C7 127.9(3) . . ?
C5 C4 C7 124.6(3) . . ?
C3 C4 Ir1 70.20(16) . . ?
C5 C4 Ir1 70.92(15) . . ?
C7 C4 Ir1 128.0(2) . . ?
C4 C5 C1 108.1(2) . . ?
C4 C5 C6 125.1(3) . . ?
C1 C5 C6 125.1(3) . . ?
C4 C5 Ir1 70.69(15) . . ?
C1 C5 Ir1 73.92(15) . . ?
C6 C5 Ir1 132.5(2) . . ?
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 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 119.2(3) . . ?
C12 C11 N1 119.2(2) . . ?
C16 C11 N1 121.6(3) . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 121.9(3) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 117.0(3) . . ?
C15 C14 C17 122.3(3) . . ?
C13 C14 C17 120.7(3) . . ?
C14 C15 C16 121.8(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C15 120.1(3) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C19 C17 C20' 60.7(19) . . ?
C19 C17 C18 130.7(12) . . ?
C20' C17 C18 120.1(10) . . ?
C19 C17 C14 116.1(11) . . ?
C20' C17 C14 108.2(5) . . ?
C18 C17 C14 109.8(3) . . ?
C19 C17 C19' 46.0(15) . . ?
C20' C17 C19' 106.0(10) . . ?
C18 C17 C19' 101.8(4) . . ?
C14 C17 C19' 110.5(4) . . ?
C19 C17 C20 95(2) . . ?
C18 C17 C20 85.1(13) . . ?
C14 C17 C20 109.9(8) . . ?
C19' C17 C20 133.6(11) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C17 C19' H19D 109.5 . . ?
C17 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C17 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
C17 C20' H20D 109.5 . . ?
C17 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C17 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
N1 C21 C22 116.3(3) . . ?
N1 C21 H21 121.9 . . ?
C22 C21 H21 121.9 . . ?
C27 C22 C23 122.8(3) . . ?
C27 C22 C21 123.3(3) . . ?
C23 C22 C21 113.7(2) . . ?
C24 C23 C22 116.1(3) . . ?
C24 C23 Ir1 127.8(2) . . ?
C22 C23 Ir1 115.6(2) . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 C28 120.8(3) . . ?
C24 C25 C28 117.6(4) . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C22 119.2(3) . . ?
C26 C27 H27 120.4 . . ?
C22 C27 H27 120.4 . . ?
N2 C28 C25 179.6(7) . . ?
C21 N1 C11 120.2(2) . . ?
C21 N1 Ir1 116.34(19) . . ?
C11 N1 Ir1 123.18(18) . . ?
C23 Ir1 N1 78.04(10) . . ?
C23 Ir1 C3 119.25(12) . . ?
N1 Ir1 C3 162.70(10) . . ?
C23 Ir1 C4 99.60(11) . . ?
N1 Ir1 C4 145.68(10) . . ?
C3 Ir1 C4 38.48(10) . . ?
C23 Ir1 C5 114.10(10) . . ?
N1 Ir1 C5 110.96(10) . . ?
C3 Ir1 C5 64.13(11) . . ?
C4 Ir1 C5 38.39(10) . . ?
C23 Ir1 C2 157.46(12) . . ?
N1 Ir1 C2 124.41(10) . . ?
C3 Ir1 C2 38.30(11) . . ?
C4 Ir1 C2 63.59(10) . . ?
C5 Ir1 C2 62.88(10) . . ?
C23 Ir1 C1 150.92(10) . . ?
N1 Ir1 C1 102.51(9) . . ?
C3 Ir1 C1 62.94(11) . . ?
C4 Ir1 C1 63.37(10) . . ?
C5 Ir1 C1 37.98(10) . . ?
C2 Ir1 C1 36.34(10) . . ?
C23 Ir1 Cl1 84.98(8) . . ?
N1 Ir1 Cl1 85.29(6) . . ?
C3 Ir1 Cl1 95.29(8) . . ?
C4 Ir1 Cl1 128.90(8) . . ?
C5 Ir1 Cl1 156.61(8) . . ?
C2 Ir1 Cl1 94.23(8) . . ?
C1 Ir1 Cl1 124.09(7) . . ?

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
C5 C1 C2 C3 0.4(3) . . . . ?
C10 C1 C2 C3 -176.7(3) . . . . ?
Ir1 C1 C2 C3 58.7(2) . . . . ?
C5 C1 C2 C9 179.9(3) . . . . ?
C10 C1 C2 C9 2.7(5) . . . . ?
Ir1 C1 C2 C9 -121.9(3) . . . . ?
C5 C1 C2 Ir1 -58.27(18) . . . . ?
C10 C1 C2 Ir1 124.6(3) . . . . ?
C1 C2 C3 C4 2.0(3) . . . . ?
C9 C2 C3 C4 -177.5(3) . . . . ?
Ir1 C2 C3 C4 63.5(2) . . . . ?
C1 C2 C3 C8 176.6(3) . . . . ?
C9 C2 C3 C8 -2.9(5) . . . . ?
Ir1 C2 C3 C8 -121.8(3) . . . . ?
C1 C2 C3 Ir1 -61.6(2) . . . . ?
C9 C2 C3 Ir1 119.0(3) . . . . ?
C2 C3 C4 C5 -3.6(3) . . . . ?
C8 C3 C4 C5 -178.1(3) . . . . ?
Ir1 C3 C4 C5 61.58(19) . . . . ?
C2 C3 C4 C7 171.6(3) . . . . ?
C8 C3 C4 C7 -2.9(5) . . . . ?
Ir1 C3 C4 C7 -123.3(3) . . . . ?
C2 C3 C4 Ir1 -65.1(2) . . . . ?
C8 C3 C4 Ir1 120.3(3) . . . . ?
C3 C4 C5 C1 3.8(3) . . . . ?
C7 C4 C5 C1 -171.5(3) . . . . ?
Ir1 C4 C5 C1 64.94(18) . . . . ?
C3 C4 C5 C6 169.9(3) . . . . ?
C7 C4 C5 C6 -5.4(5) . . . . ?
Ir1 C4 C5 C6 -129.0(3) . . . . ?
C3 C4 C5 Ir1 -61.11(19) . . . . ?
C7 C4 C5 Ir1 123.5(3) . . . . ?
C2 C1 C5 C4 -2.7(3) . . . . ?
C10 C1 C5 C4 174.6(3) . . . . ?
Ir1 C1 C5 C4 -62.85(18) . . . . ?
C2 C1 C5 C6 -168.7(3) . . . . ?
C10 C1 C5 C6 8.5(5) . . . . ?
Ir1 C1 C5 C6 131.1(3) . . . . ?
C2 C1 C5 Ir1 60.19(19) . . . . ?
C10 C1 C5 Ir1 -122.5(3) . . . . ?
C16 C11 C12 C13 1.5(4) . . . . ?
N1 C11 C12 C13 -179.8(3) . . . . ?
C11 C12 C13 C14 -1.5(5) . . . . ?
C12 C13 C14 C15 0.9(5) . . . . ?
C12 C13 C14 C17 -179.2(3) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C17 C14 C15 C16 179.6(3) . . . . ?
C12 C11 C16 C15 -1.2(5) . . . . ?
N1 C11 C16 C15 -179.8(3) . . . . ?
C14 C15 C16 C11 0.7(5) . . . . ?
C15 C14 C17 C19 -41(2) . . . . ?
C13 C14 C17 C19 139.5(19) . . . . ?
C15 C14 C17 C20' -106.3(11) . . . . ?
C13 C14 C17 C20' 73.9(12) . . . . ?
C15 C14 C17 C18 120.9(4) . . . . ?
C13 C14 C17 C18 -59.0(5) . . . . ?
C15 C14 C17 C19' 9.4(6) . . . . ?
C13 C14 C17 C19' -170.5(5) . . . . ?
C15 C14 C17 C20 -147.2(15) . . . . ?
C13 C14 C17 C20 32.9(15) . . . . ?
N1 C21 C22 C27 176.7(3) . . . . ?
N1 C21 C22 C23 1.1(4) . . . . ?
C27 C22 C23 C24 -3.3(4) . . . . ?
C21 C22 C23 C24 172.3(3) . . . . ?
C27 C22 C23 Ir1 -175.5(2) . . . . ?
C21 C22 C23 Ir1 0.1(3) . . . . ?
C22 C23 C24 C25 2.9(5) . . . . ?
Ir1 C23 C24 C25 174.0(3) . . . . ?
C23 C24 C25 C26 -0.6(6) . . . . ?
C23 C24 C25 C28 -178.5(4) . . . . ?
C24 C25 C26 C27 -1.5(6) . . . . ?
C28 C25 C26 C27 176.3(4) . . . . ?
C25 C26 C27 C22 1.1(5) . . . . ?
C23 C22 C27 C26 1.3(5) . . . . ?
C21 C22 C27 C26 -173.9(3) . . . . ?
C22 C21 N1 C11 -175.5(2) . . . . ?
C22 C21 N1 Ir1 -1.7(3) . . . . ?
C12 C11 N1 C21 133.2(3) . . . . ?
C16 C11 N1 C21 -48.2(4) . . . . ?
C12 C11 N1 Ir1 -40.1(3) . . . . ?
C16 C11 N1 Ir1 138.5(2) . . . . ?
C24 C23 Ir1 N1 -171.9(3) . . . . ?
C22 C23 Ir1 N1 -0.8(2) . . . . ?
C24 C23 Ir1 C3 7.6(3) . . . . ?
C22 C23 Ir1 C3 178.74(19) . . . . ?
C24 C23 Ir1 C4 43.0(3) . . . . ?
C22 C23 Ir1 C4 -145.9(2) . . . . ?
C24 C23 Ir1 C5 80.3(3) . . . . ?
C22 C23 Ir1 C5 -108.6(2) . . . . ?
C24 C23 Ir1 C2 3.3(4) . . . . ?
C22 C23 Ir1 C2 174.4(2) . . . . ?
C24 C23 Ir1 C1 93.8(3) . . . . ?
C22 C23 Ir1 C1 -95.0(3) . . . . ?
C24 C23 Ir1 Cl1 -85.7(3) . . . . ?
C22 C23 Ir1 Cl1 85.5(2) . . . . ?
C21 N1 Ir1 C23 1.4(2) . . . . ?
C11 N1 Ir1 C23 175.0(2) . . . . ?
C21 N1 Ir1 C3 -177.1(3) . . . . ?
C11 N1 Ir1 C3 -3.5(4) . . . . ?
C21 N1 Ir1 C4 90.9(2) . . . . ?
C11 N1 Ir1 C4 -95.5(2) . . . . ?
C21 N1 Ir1 C5 112.9(2) . . . . ?
C11 N1 Ir1 C5 -73.6(2) . . . . ?
C21 N1 Ir1 C2 -176.38(19) . . . . ?
C11 N1 Ir1 C2 -2.8(2) . . . . ?
C21 N1 Ir1 C1 151.6(2) . . . . ?
C11 N1 Ir1 C1 -34.8(2) . . . . ?
C21 N1 Ir1 Cl1 -84.5(2) . . . . ?
C11 N1 Ir1 Cl1 89.11(19) . . . . ?
C4 C3 Ir1 C23 66.57(19) . . . . ?
C2 C3 Ir1 C23 -177.34(15) . . . . ?
C8 C3 Ir1 C23 -55.5(3) . . . . ?
C4 C3 Ir1 N1 -115.1(3) . . . . ?
C2 C3 Ir1 N1 1.0(4) . . . . ?
C8 C3 Ir1 N1 122.8(3) . . . . ?
C2 C3 Ir1 C4 116.1(2) . . . . ?
C8 C3 Ir1 C4 -122.1(3) . . . . ?
C4 C3 Ir1 C5 -37.82(16) . . . . ?
C2 C3 Ir1 C5 78.26(17) . . . . ?
C8 C3 Ir1 C5 -159.9(3) . . . . ?
C4 C3 Ir1 C2 -116.1(2) . . . . ?
C8 C3 Ir1 C2 121.8(3) . . . . ?
C4 C3 Ir1 C1 -80.43(17) . . . . ?
C2 C3 Ir1 C1 35.65(16) . . . . ?
C8 C3 Ir1 C1 157.5(3) . . . . ?
C4 C3 Ir1 Cl1 153.78(15) . . . . ?
C2 C3 Ir1 Cl1 -90.14(16) . . . . ?
C8 C3 Ir1 Cl1 31.7(3) . . . . ?
C3 C4 Ir1 C23 -125.72(17) . . . . ?
C5 C4 Ir1 C23 116.97(16) . . . . ?
C7 C4 Ir1 C23 -2.5(3) . . . . ?
C3 C4 Ir1 N1 151.47(18) . . . . ?
C5 C4 Ir1 N1 34.2(2) . . . . ?
C7 C4 Ir1 N1 -85.3(3) . . . . ?
C5 C4 Ir1 C3 -117.3(2) . . . . ?
C7 C4 Ir1 C3 123.2(4) . . . . ?
C3 C4 Ir1 C5 117.3(2) . . . . ?
C7 C4 Ir1 C5 -119.5(3) . . . . ?
C3 C4 Ir1 C2 38.43(16) . . . . ?
C5 C4 Ir1 C2 -78.88(17) . . . . ?
C7 C4 Ir1 C2 161.6(3) . . . . ?
C3 C4 Ir1 C1 79.22(17) . . . . ?
C5 C4 Ir1 C1 -38.09(15) . . . . ?
C7 C4 Ir1 C1 -157.6(3) . . . . ?
C3 C4 Ir1 Cl1 -34.43(19) . . . . ?
C5 C4 Ir1 Cl1 -151.74(13) . . . . ?
C7 C4 Ir1 Cl1 88.8(3) . . . . ?
C4 C5 Ir1 C23 -74.30(18) . . . . ?
C1 C5 Ir1 C23 169.35(16) . . . . ?
C6 C5 Ir1 C23 46.1(3) . . . . ?
C4 C5 Ir1 N1 -160.18(15) . . . . ?
C1 C5 Ir1 N1 83.46(17) . . . . ?
C6 C5 Ir1 N1 -39.8(3) . . . . ?
C4 C5 Ir1 C3 37.91(16) . . . . ?
C1 C5 Ir1 C3 -78.45(17) . . . . ?
C6 C5 Ir1 C3 158.3(3) . . . . ?
C1 C5 Ir1 C4 -116.4(2) . . . . ?
C6 C5 Ir1 C4 120.4(4) . . . . ?
C4 C5 Ir1 C2 80.89(17) . . . . ?
C1 C5 Ir1 C2 -35.46(16) . . . . ?
C6 C5 Ir1 C2 -158.7(3) . . . . ?
C4 C5 Ir1 C1 116.4(2) . . . . ?
C6 C5 Ir1 C1 -123.3(4) . . . . ?
C4 C5 Ir1 Cl1 68.2(3) . . . . ?
C1 C5 Ir1 Cl1 -48.2(3) . . . . ?
C6 C5 Ir1 Cl1 -171.4(2) . . . . ?
C1 C2 Ir1 C23 124.9(3) . . . . ?
C3 C2 Ir1 C23 6.1(3) . . . . ?
C9 C2 Ir1 C23 -111.6(3) . . . . ?
C1 C2 Ir1 N1 -60.79(19) . . . . ?
C3 C2 Ir1 N1 -179.64(14) . . . . ?
C9 C2 Ir1 N1 62.6(3) . . . . ?
C1 C2 Ir1 C3 118.8(2) . . . . ?
C9 C2 Ir1 C3 -117.7(3) . . . . ?
C1 C2 Ir1 C4 80.25(17) . . . . ?
C3 C2 Ir1 C4 -38.60(17) . . . . ?
C9 C2 Ir1 C4 -156.3(3) . . . . ?
C1 C2 Ir1 C5 37.04(16) . . . . ?
C3 C2 Ir1 C5 -81.81(18) . . . . ?
C9 C2 Ir1 C5 160.5(3) . . . . ?
C3 C2 Ir1 C1 -118.8(2) . . . . ?
C9 C2 Ir1 C1 123.4(3) . . . . ?
C1 C2 Ir1 Cl1 -147.98(15) . . . . ?
C3 C2 Ir1 Cl1 93.18(16) . . . . ?
C9 C2 Ir1 Cl1 -24.5(3) . . . . ?
C2 C1 Ir1 C23 -139.7(2) . . . . ?
C5 C1 Ir1 C23 -20.3(3) . . . . ?
C10 C1 Ir1 C23 96.8(3) . . . . ?
C2 C1 Ir1 N1 132.47(16) . . . . ?
C5 C1 Ir1 N1 -108.14(16) . . . . ?
C10 C1 Ir1 N1 8.9(3) . . . . ?
C2 C1 Ir1 C3 -37.56(17) . . . . ?
C5 C1 Ir1 C3 81.83(18) . . . . ?
C10 C1 Ir1 C3 -161.1(3) . . . . ?
C2 C1 Ir1 C4 -80.90(18) . . . . ?
C5 C1 Ir1 C4 38.49(16) . . . . ?
C10 C1 Ir1 C4 155.6(3) . . . . ?
C2 C1 Ir1 C5 -119.4(2) . . . . ?
C10 C1 Ir1 C5 117.1(3) . . . . ?
C5 C1 Ir1 C2 119.4(2) . . . . ?
C10 C1 Ir1 C2 -123.5(3) . . . . ?
C2 C1 Ir1 Cl1 39.69(18) . . . . ?
C5 C1 Ir1 Cl1 159.08(13) . . . . ?
C10 C1 Ir1 Cl1 -83.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        29.15
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.082
