# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_lyjm
_database_code_depnum_ccdc_archive 'CCDC 1538578'
_audit_update_record             
;
2017-03-17 deposited with the CCDC.
2017-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C40H44N6Ir1,PF6,C2H4Cl2
_chemical_formula_sum            'C42 H48 Cl2 F6 Ir N6 O0 P'
_chemical_formula_weight         1044.93

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   9.2337(17)
_cell_length_b                   28.914(5)
_cell_length_c                   16.672(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.310(3)
_cell_angle_gamma                90.00
_cell_volume                     4348.7(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6168
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.61

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      1.5
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088
_exptl_absorpt_coefficient_mu    3.293
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.4188
_exptl_absorpt_correction_T_max  0.6379
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16283
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         25.99
_reflns_number_total             8171
_reflns_number_gt                7720
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    '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)+(0.0630P)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    mixed
_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   0.00
_refine_ls_number_reflns         8171
_refine_ls_number_parameters     523
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
P1 P -0.5207(4) -0.38424(9) -0.53128(15) 0.0819(8) Uani 1 1 d . . .
Ir1 Ir -0.38574(4) -0.659286(5) -0.35498(3) 0.02941(7) Uani 1 1 d . . .
N1 N -0.2934(6) -0.74944(19) -0.3999(3) 0.0387(12) Uani 1 1 d . . .
N2 N -0.4795(6) -0.76540(18) -0.3467(3) 0.0376(12) Uani 1 1 d . . .
N3 N -0.4238(5) -0.57370(17) -0.4452(3) 0.0327(10) Uani 1 1 d . . .
N4 N -0.2870(5) -0.55372(17) -0.3304(3) 0.0348(11) Uani 1 1 d . . .
N5 N -0.5744(7) -0.6472(2) -0.3072(3) 0.0356(12) Uani 1 1 d . . .
N6 N -0.2595(12) -0.6642(2) -0.2296(6) 0.037(2) Uani 1 1 d . . .
F1 F -0.665(2) -0.3574(6) -0.5493(9) 0.217(7) Uani 1 1 d . . .
F2 F -0.5517(17) -0.3922(4) -0.4436(5) 0.193(5) Uani 1 1 d . . .
F3 F -0.3800(14) -0.4109(4) -0.5036(7) 0.192(5) Uani 1 1 d . . .
F4 F -0.6101(13) -0.4297(4) -0.5612(7) 0.177(5) Uani 1 1 d . . .
F5 F -0.4913(12) -0.3778(4) -0.6166(4) 0.150(4) Uani 1 1 d . . .
F6 F -0.4306(17) -0.3403(2) -0.4951(8) 0.142(4) Uani 1 1 d . . .
Cl1A Cl -0.8747(5) -0.49420(17) -0.3624(3) 0.1242(14) Uani 1 1 d . . .
Cl2A Cl -0.5589(3) -0.51015(12) -0.2247(2) 0.0999(9) Uani 1 1 d . . .
C1S C -0.7063(18) -0.4866(6) -0.3800(8) 0.117(5) Uani 1 1 d . . .
H1SA H -0.6687 -0.5165 -0.3961 0.140 Uiso 1 1 calc R . .
H1SB H -0.7118 -0.4648 -0.4263 0.140 Uiso 1 1 calc R . .
C2S C -0.5935(16) -0.4669(4) -0.3012(10) 0.106(4) Uani 1 1 d . . .
H2SA H -0.6364 -0.4392 -0.2801 0.127 Uiso 1 1 calc R . .
H2SB H -0.4995 -0.4577 -0.3164 0.127 Uiso 1 1 calc R . .
C11 C -0.2072(7) -0.6738(3) -0.4029(4) 0.0315(13) Uani 1 1 d . . .
C12 C -0.1016(11) -0.6422(4) -0.4222(6) 0.044(2) Uani 1 1 d . . .
H12A H -0.1099 -0.6104 -0.4096 0.052 Uiso 1 1 calc R . .
C13 C 0.0119(8) -0.6559(3) -0.4582(5) 0.0419(16) Uani 1 1 d . . .
C14 C 0.0300(8) -0.7025(3) -0.4720(4) 0.0474(16) Uani 1 1 d . . .
H14A H 0.1115 -0.7125 -0.4939 0.057 Uiso 1 1 calc R . .
C15 C -0.0697(8) -0.7346(2) -0.4541(4) 0.0457(16) Uani 1 1 d . . .
H15A H -0.0577 -0.7666 -0.4641 0.055 Uiso 1 1 calc R . .
C16 C -0.1869(7) -0.7196(2) -0.4213(4) 0.0376(13) Uani 1 1 d . . .
C17 C 0.1124(9) -0.6202(3) -0.4820(6) 0.058(2) Uani 1 1 d . . .
H17A H 0.0818 -0.5894 -0.4676 0.087 Uiso 1 1 calc R . .
H17B H 0.1068 -0.6218 -0.5413 0.087 Uiso 1 1 calc R . .
H17C H 0.2145 -0.6261 -0.4527 0.087 Uiso 1 1 calc R . .
C18 C -0.3958(11) -0.72892(17) -0.3655(5) 0.0277(14) Uani 1 1 d . . .
C19 C -0.3138(8) -0.7966(2) -0.4072(4) 0.0433(15) Uani 1 1 d . . .
H19A H -0.2571 -0.8178 -0.4313 0.052 Uiso 1 1 calc R . .
C21 C -0.5933(7) -0.7633(2) -0.3053(4) 0.0399(14) Uani 1 1 d . . .
H21A H -0.6243 -0.7342 -0.2885 0.048 Uiso 1 1 calc R . .
C22 C -0.6614(9) -0.8024(2) -0.2884(4) 0.0506(17) Uani 1 1 d . . .
C23 C -0.6160(11) -0.8452(2) -0.3199(6) 0.055(2) Uani 1 1 d . . .
H23A H -0.6668 -0.8728 -0.3117 0.066 Uiso 1 1 calc R . .
C24 C -0.5053(11) -0.8479(2) -0.3604(5) 0.055(2) Uani 1 1 d . . .
H24A H -0.4782 -0.8769 -0.3798 0.066 Uiso 1 1 calc R . .
C25 C -0.4284(8) -0.8065(2) -0.3737(4) 0.0407(15) Uani 1 1 d . . .
C26 C -0.7785(9) -0.8027(3) -0.2382(5) 0.0543(18) Uani 1 1 d . . .
C27 C -0.8139(13) -0.7545(4) -0.2127(8) 0.093(3) Uani 1 1 d . . .
H27A H -0.7238 -0.7402 -0.1804 0.140 Uiso 1 1 calc R . .
H27B H -0.8893 -0.7562 -0.1794 0.140 Uiso 1 1 calc R . .
H27C H -0.8515 -0.7358 -0.2617 0.140 Uiso 1 1 calc R . .
C28 C -0.7275(16) -0.8322(4) -0.1603(7) 0.077(3) Uani 1 1 d . . .
H28A H -0.6345 -0.8198 -0.1280 0.115 Uiso 1 1 calc R . .
H28B H -0.7121 -0.8642 -0.1760 0.115 Uiso 1 1 calc R . .
H28C H -0.8036 -0.8315 -0.1274 0.115 Uiso 1 1 calc R . .
C29 C -0.9253(11) -0.8227(4) -0.2885(6) 0.082(3) Uani 1 1 d . . .
H29A H -0.9577 -0.8044 -0.3385 0.123 Uiso 1 1 calc R . .
H29B H -1.0014 -0.8215 -0.2555 0.123 Uiso 1 1 calc R . .
H29C H -0.9099 -0.8549 -0.3032 0.123 Uiso 1 1 calc R . .
C31 C -0.4963(12) -0.6512(3) -0.4690(7) 0.0305(19) Uani 1 1 d . . .
C32 C -0.5764(9) -0.6837(3) -0.5256(5) 0.0375(17) Uani 1 1 d . . .
H32A H -0.5762 -0.7151 -0.5089 0.045 Uiso 1 1 calc R . .
C33 C -0.6557(9) -0.6723(3) -0.6046(5) 0.0410(18) Uani 1 1 d . . .
C34 C -0.6517(8) -0.6268(3) -0.6309(4) 0.0451(16) Uani 1 1 d . . .
H34A H -0.7022 -0.6186 -0.6848 0.054 Uiso 1 1 calc R . .
C35 C -0.5762(7) -0.5933(2) -0.5802(4) 0.0422(14) Uani 1 1 d . . .
H35A H -0.5748 -0.5622 -0.5982 0.051 Uiso 1 1 calc R . .
C36 C -0.5025(6) -0.6061(2) -0.5025(3) 0.0316(12) Uani 1 1 d . . .
C37 C -0.7419(9) -0.7082(3) -0.6586(5) 0.059(2) Uani 1 1 d . . .
H37A H -0.7883 -0.6943 -0.7115 0.089 Uiso 1 1 calc R . .
H37B H -0.8188 -0.7208 -0.6324 0.089 Uiso 1 1 calc R . .
H37C H -0.6752 -0.7332 -0.6676 0.089 Uiso 1 1 calc R . .
C38 C -0.3609(7) -0.59061(19) -0.3703(4) 0.0300(14) Uani 1 1 d . . .
C39 C -0.3908(8) -0.5276(2) -0.4538(4) 0.0427(14) Uani 1 1 d . . .
H39A H -0.4230 -0.5089 -0.5010 0.051 Uiso 1 1 calc R . .
C41 C -0.2060(8) -0.5522(2) -0.2508(4) 0.0391(14) Uani 1 1 d . . .
H41A H -0.1958 -0.5794 -0.2180 0.047 Uiso 1 1 calc R . .
C42 C -0.1413(8) -0.5127(2) -0.2189(4) 0.0420(14) Uani 1 1 d . . .
C43 C -0.1579(9) -0.4724(2) -0.2702(5) 0.0513(17) Uani 1 1 d . . .
H43A H -0.1133 -0.4442 -0.2482 0.062 Uiso 1 1 calc R . .
C44 C -0.2351(9) -0.4733(3) -0.3487(5) 0.0533(17) Uani 1 1 d . . .
H44A H -0.2430 -0.4462 -0.3816 0.064 Uiso 1 1 calc R . .
C45 C -0.3033(8) -0.5144(2) -0.3812(4) 0.0401(14) Uani 1 1 d . . .
C46 C -0.0603(9) -0.5086(2) -0.1311(4) 0.0489(16) Uani 1 1 d . . .
C47 C -0.1458(11) -0.4754(4) -0.0861(6) 0.078(3) Uani 1 1 d . . .
H47A H -0.1553 -0.4452 -0.1135 0.117 Uiso 1 1 calc R . .
H47B H -0.0919 -0.4718 -0.0291 0.117 Uiso 1 1 calc R . .
H47C H -0.2446 -0.4881 -0.0871 0.117 Uiso 1 1 calc R . .
C48 C -0.0445(13) -0.5555(3) -0.0875(6) 0.079(3) Uani 1 1 d . . .
H48A H 0.0096 -0.5768 -0.1162 0.119 Uiso 1 1 calc R . .
H48B H -0.1431 -0.5681 -0.0877 0.119 Uiso 1 1 calc R . .
H48C H 0.0102 -0.5515 -0.0307 0.119 Uiso 1 1 calc R . .
C49 C 0.0949(9) -0.4893(3) -0.1250(5) 0.063(2) Uani 1 1 d . . .
H49A H 0.1516 -0.5103 -0.1529 0.094 Uiso 1 1 calc R . .
H49B H 0.1447 -0.4864 -0.0671 0.094 Uiso 1 1 calc R . .
H49C H 0.0885 -0.4588 -0.1512 0.094 Uiso 1 1 calc R . .
C51 C -0.6676(11) -0.6350(3) -0.2820(5) 0.039(2) Uani 1 1 d . . .
C52 C -0.8011(10) -0.6212(4) -0.2507(6) 0.073(3) Uani 1 1 d . . .
H52A H -0.8757 -0.6082 -0.2957 0.110 Uiso 1 1 calc R . .
H52B H -0.7732 -0.5980 -0.2073 0.110 Uiso 1 1 calc R . .
H52C H -0.8421 -0.6485 -0.2285 0.110 Uiso 1 1 calc R . .
C61 C -0.2057(14) -0.6710(3) -0.1677(7) 0.062(3) Uani 1 1 d . . .
C62 C -0.134(2) -0.6764(5) -0.0828(8) 0.124(7) Uani 1 1 d . . .
H62A H -0.1061 -0.7088 -0.0720 0.186 Uiso 1 1 calc R . .
H62B H -0.2022 -0.6670 -0.0481 0.186 Uiso 1 1 calc R . .
H62C H -0.0450 -0.6570 -0.0705 0.186 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
P1 F3 1.497(10) . ?
P1 F1 1.513(13) . ?
P1 F5 1.515(8) . ?
P1 F2 1.565(10) . ?
P1 F6 1.568(10) . ?
P1 F4 1.574(9) . ?
Ir1 C31 1.971(11) . ?
Ir1 C18 2.021(5) . ?
Ir1 C38 2.021(5) . ?
Ir1 C11 2.023(6) . ?
Ir1 N5 2.094(6) . ?
Ir1 N6 2.170(9) . ?
N1 C18 1.344(11) . ?
N1 C19 1.378(9) . ?
N1 C16 1.410(9) . ?
N2 C21 1.376(9) . ?
N2 C18 1.382(10) . ?
N2 C25 1.388(8) . ?
N3 C38 1.351(8) . ?
N3 C39 1.381(8) . ?
N3 C36 1.421(8) . ?
N4 C38 1.361(8) . ?
N4 C41 1.379(8) . ?
N4 C45 1.408(8) . ?
N5 C51 1.094(11) . ?
N6 C61 1.063(15) . ?
Cl1A C1S 1.657(17) . ?
Cl2A C2S 1.767(15) . ?
C1S C2S 1.60(2) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C11 C16 1.382(10) . ?
C11 C12 1.421(14) . ?
C12 C13 1.374(13) . ?
C12 H12A 0.9500 . ?
C13 C14 1.382(10) . ?
C13 C17 1.497(11) . ?
C14 C15 1.384(11) . ?
C14 H14A 0.9500 . ?
C15 C16 1.382(9) . ?
C15 H15A 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 C25 1.328(10) . ?
C19 H19A 0.9500 . ?
C21 C22 1.353(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.442(12) . ?
C22 C26 1.502(12) . ?
C23 C24 1.341(15) . ?
C23 H23A 0.9500 . ?
C24 C25 1.435(10) . ?
C24 H24A 0.9500 . ?
C26 C27 1.514(14) . ?
C26 C28 1.540(13) . ?
C26 C29 1.546(12) . ?
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 . ?
C31 C36 1.416(11) . ?
C31 C32 1.421(12) . ?
C32 C33 1.402(12) . ?
C32 H32A 0.9500 . ?
C33 C34 1.391(13) . ?
C33 C37 1.489(12) . ?
C34 C35 1.372(10) . ?
C34 H34A 0.9500 . ?
C35 C36 1.378(8) . ?
C35 H35A 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 C45 1.359(10) . ?
C39 H39A 0.9500 . ?
C41 C42 1.345(9) . ?
C41 H41A 0.9500 . ?
C42 C43 1.433(10) . ?
C42 C46 1.500(10) . ?
C43 C44 1.352(11) . ?
C43 H43A 0.9500 . ?
C44 C45 1.398(10) . ?
C44 H44A 0.9500 . ?
C46 C49 1.521(11) . ?
C46 C48 1.530(13) . ?
C46 C47 1.534(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C52 1.491(13) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.437(15) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 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
F3 P1 F1 173.6(8) . . ?
F3 P1 F5 92.0(7) . . ?
F1 P1 F5 94.4(8) . . ?
F3 P1 F2 87.5(8) . . ?
F1 P1 F2 86.2(9) . . ?
F5 P1 F2 178.6(7) . . ?
F3 P1 F6 86.8(7) . . ?
F1 P1 F6 91.8(9) . . ?
F5 P1 F6 94.3(7) . . ?
F2 P1 F6 86.9(6) . . ?
F3 P1 F4 91.7(7) . . ?
F1 P1 F4 89.2(9) . . ?
F5 P1 F4 89.5(6) . . ?
F2 P1 F4 89.2(6) . . ?
F6 P1 F4 175.9(7) . . ?
C31 Ir1 C18 91.7(3) . . ?
C31 Ir1 C38 79.1(3) . . ?
C18 Ir1 C38 166.4(3) . . ?
C31 Ir1 C11 86.7(4) . . ?
C18 Ir1 C11 77.6(4) . . ?
C38 Ir1 C11 91.7(3) . . ?
C31 Ir1 N5 92.6(4) . . ?
C18 Ir1 N5 100.0(4) . . ?
C38 Ir1 N5 90.6(2) . . ?
C11 Ir1 N5 177.5(3) . . ?
C31 Ir1 N6 176.8(4) . . ?
C18 Ir1 N6 91.3(3) . . ?
C38 Ir1 N6 97.7(3) . . ?
C11 Ir1 N6 92.9(4) . . ?
N5 Ir1 N6 88.0(3) . . ?
C18 N1 C19 112.3(6) . . ?
C18 N1 C16 115.4(6) . . ?
C19 N1 C16 132.3(6) . . ?
C21 N2 C18 127.1(6) . . ?
C21 N2 C25 123.4(5) . . ?
C18 N2 C25 109.5(6) . . ?
C38 N3 C39 112.6(5) . . ?
C38 N3 C36 116.1(5) . . ?
C39 N3 C36 131.1(5) . . ?
C38 N4 C41 127.5(5) . . ?
C38 N4 C45 111.2(5) . . ?
C41 N4 C45 121.4(5) . . ?
C51 N5 Ir1 170.7(7) . . ?
C61 N6 Ir1 172.1(9) . . ?
C2S C1S Cl1A 112.0(9) . . ?
C2S C1S H1SA 109.2 . . ?
Cl1A C1S H1SA 109.2 . . ?
C2S C1S H1SB 109.2 . . ?
Cl1A C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?
C1S C2S Cl2A 109.1(10) . . ?
C1S C2S H2SA 109.9 . . ?
Cl2A C2S H2SA 109.9 . . ?
C1S C2S H2SB 109.9 . . ?
Cl2A C2S H2SB 109.9 . . ?
H2SA C2S H2SB 108.3 . . ?
C16 C11 C12 115.7(7) . . ?
C16 C11 Ir1 116.5(5) . . ?
C12 C11 Ir1 127.7(7) . . ?
C13 C12 C11 122.5(9) . . ?
C13 C12 H12A 118.7 . . ?
C11 C12 H12A 118.7 . . ?
C12 C13 C14 119.0(8) . . ?
C12 C13 C17 119.4(8) . . ?
C14 C13 C17 121.6(7) . . ?
C13 C14 C15 120.5(7) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C16 C15 C14 119.2(6) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C11 C16 C15 122.9(7) . . ?
C11 C16 N1 113.3(6) . . ?
C15 C16 N1 123.7(6) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 N2 103.8(5) . . ?
N1 C18 Ir1 116.9(6) . . ?
N2 C18 Ir1 139.3(7) . . ?
C25 C19 N1 106.4(6) . . ?
C25 C19 H19A 126.8 . . ?
N1 C19 H19A 126.8 . . ?
C22 C21 N2 120.4(7) . . ?
C22 C21 H21A 119.8 . . ?
N2 C21 H21A 119.8 . . ?
C21 C22 C23 117.3(7) . . ?
C21 C22 C26 122.9(7) . . ?
C23 C22 C26 119.9(7) . . ?
C24 C23 C22 123.1(7) . . ?
C24 C23 H23A 118.5 . . ?
C22 C23 H23A 118.5 . . ?
C23 C24 C25 119.0(7) . . ?
C23 C24 H24A 120.5 . . ?
C25 C24 H24A 120.5 . . ?
C19 C25 N2 108.0(5) . . ?
C19 C25 C24 135.2(7) . . ?
N2 C25 C24 116.8(7) . . ?
C22 C26 C27 112.0(6) . . ?
C22 C26 C28 110.3(8) . . ?
C27 C26 C28 108.6(9) . . ?
C22 C26 C29 110.6(7) . . ?
C27 C26 C29 106.2(9) . . ?
C28 C26 C29 109.0(8) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 C31 C32 112.0(8) . . ?
C36 C31 Ir1 117.3(6) . . ?
C32 C31 Ir1 130.7(7) . . ?
C33 C32 C31 124.3(8) . . ?
C33 C32 H32A 117.9 . . ?
C31 C32 H32A 117.9 . . ?
C34 C33 C32 118.2(8) . . ?
C34 C33 C37 121.1(7) . . ?
C32 C33 C37 120.7(9) . . ?
C35 C34 C33 121.2(7) . . ?
C35 C34 H34A 119.4 . . ?
C33 C34 H34A 119.4 . . ?
C34 C35 C36 118.3(6) . . ?
C34 C35 H35A 120.8 . . ?
C36 C35 H35A 120.8 . . ?
C35 C36 C31 126.0(7) . . ?
C35 C36 N3 122.3(5) . . ?
C31 C36 N3 111.7(6) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 N4 103.9(5) . . ?
N3 C38 Ir1 115.7(4) . . ?
N4 C38 Ir1 140.0(5) . . ?
C45 C39 N3 106.4(6) . . ?
C45 C39 H39A 126.8 . . ?
N3 C39 H39A 126.8 . . ?
C42 C41 N4 120.7(6) . . ?
C42 C41 H41A 119.6 . . ?
N4 C41 H41A 119.6 . . ?
C41 C42 C43 118.2(6) . . ?
C41 C42 C46 122.7(6) . . ?
C43 C42 C46 119.0(6) . . ?
C44 C43 C42 122.0(6) . . ?
C44 C43 H43A 119.0 . . ?
C42 C43 H43A 119.0 . . ?
C43 C44 C45 119.5(7) . . ?
C43 C44 H44A 120.3 . . ?
C45 C44 H44A 120.3 . . ?
C39 C45 C44 135.9(7) . . ?
C39 C45 N4 105.9(6) . . ?
C44 C45 N4 118.2(6) . . ?
C42 C46 C49 111.1(6) . . ?
C42 C46 C48 111.7(6) . . ?
C49 C46 C48 107.4(7) . . ?
C42 C46 C47 109.0(7) . . ?
C49 C46 C47 108.3(6) . . ?
C48 C46 C47 109.2(8) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N5 C51 C52 175.7(11) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N6 C61 C62 175.6(12) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

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
C31 Ir1 N5 C51 -90(4) . . . . ?
C18 Ir1 N5 C51 177(4) . . . . ?
C38 Ir1 N5 C51 -11(4) . . . . ?
C11 Ir1 N5 C51 -163(6) . . . . ?
N6 Ir1 N5 C51 86(4) . . . . ?
C31 Ir1 N6 C61 169(7) . . . . ?
C18 Ir1 N6 C61 -30(8) . . . . ?
C38 Ir1 N6 C61 160(8) . . . . ?
C11 Ir1 N6 C61 -108(8) . . . . ?
N5 Ir1 N6 C61 70(8) . . . . ?
Cl1A C1S C2S Cl2A 69.1(12) . . . . ?
C31 Ir1 C11 C16 -89.4(5) . . . . ?
C18 Ir1 C11 C16 3.1(5) . . . . ?
C38 Ir1 C11 C16 -168.4(5) . . . . ?
N5 Ir1 C11 C16 -16(7) . . . . ?
N6 Ir1 C11 C16 93.8(5) . . . . ?
C31 Ir1 C11 C12 88.5(7) . . . . ?
C18 Ir1 C11 C12 -179.0(7) . . . . ?
C38 Ir1 C11 C12 9.6(7) . . . . ?
N5 Ir1 C11 C12 162(6) . . . . ?
N6 Ir1 C11 C12 -88.2(7) . . . . ?
C16 C11 C12 C13 1.1(12) . . . . ?
Ir1 C11 C12 C13 -176.9(6) . . . . ?
C11 C12 C13 C14 -3.9(12) . . . . ?
C11 C12 C13 C17 175.8(8) . . . . ?
C12 C13 C14 C15 3.7(11) . . . . ?
C17 C13 C14 C15 -176.1(7) . . . . ?
C13 C14 C15 C16 -0.7(10) . . . . ?
C12 C11 C16 C15 2.0(10) . . . . ?
Ir1 C11 C16 C15 -179.8(5) . . . . ?
C12 C11 C16 N1 179.2(6) . . . . ?
Ir1 C11 C16 N1 -2.6(7) . . . . ?
C14 C15 C16 C11 -2.2(10) . . . . ?
C14 C15 C16 N1 -179.1(6) . . . . ?
C18 N1 C16 C11 0.0(8) . . . . ?
C19 N1 C16 C11 -179.8(7) . . . . ?
C18 N1 C16 C15 177.1(6) . . . . ?
C19 N1 C16 C15 -2.7(11) . . . . ?
C19 N1 C18 N2 3.0(7) . . . . ?
C16 N1 C18 N2 -176.8(5) . . . . ?
C19 N1 C18 Ir1 -177.5(5) . . . . ?
C16 N1 C18 Ir1 2.7(7) . . . . ?
C21 N2 C18 N1 175.4(6) . . . . ?
C25 N2 C18 N1 -2.5(7) . . . . ?
C21 N2 C18 Ir1 -3.9(12) . . . . ?
C25 N2 C18 Ir1 178.2(6) . . . . ?
C31 Ir1 C18 N1 83.1(6) . . . . ?
C38 Ir1 C18 N1 35.9(19) . . . . ?
C11 Ir1 C18 N1 -3.1(5) . . . . ?
N5 Ir1 C18 N1 176.1(5) . . . . ?
N6 Ir1 C18 N1 -95.8(6) . . . . ?
C31 Ir1 C18 N2 -97.6(8) . . . . ?
C38 Ir1 C18 N2 -144.8(12) . . . . ?
C11 Ir1 C18 N2 176.2(8) . . . . ?
N5 Ir1 C18 N2 -4.7(8) . . . . ?
N6 Ir1 C18 N2 83.5(8) . . . . ?
C18 N1 C19 C25 -2.4(8) . . . . ?
C16 N1 C19 C25 177.4(6) . . . . ?
C18 N2 C21 C22 -177.2(6) . . . . ?
C25 N2 C21 C22 0.4(9) . . . . ?
N2 C21 C22 C23 -3.8(10) . . . . ?
N2 C21 C22 C26 175.4(6) . . . . ?
C21 C22 C23 C24 3.9(12) . . . . ?
C26 C22 C23 C24 -175.3(8) . . . . ?
C22 C23 C24 C25 -0.5(13) . . . . ?
N1 C19 C25 N2 0.6(7) . . . . ?
N1 C19 C25 C24 -179.2(7) . . . . ?
C21 N2 C25 C19 -176.8(6) . . . . ?
C18 N2 C25 C19 1.2(7) . . . . ?
C21 N2 C25 C24 3.1(9) . . . . ?
C18 N2 C25 C24 -178.9(6) . . . . ?
C23 C24 C25 C19 176.9(8) . . . . ?
C23 C24 C25 N2 -3.0(11) . . . . ?
C21 C22 C26 C27 2.4(11) . . . . ?
C23 C22 C26 C27 -178.4(9) . . . . ?
C21 C22 C26 C28 -118.7(8) . . . . ?
C23 C22 C26 C28 60.5(10) . . . . ?
C21 C22 C26 C29 120.7(8) . . . . ?
C23 C22 C26 C29 -60.1(10) . . . . ?
C18 Ir1 C31 C36 -169.4(7) . . . . ?
C38 Ir1 C31 C36 0.4(7) . . . . ?
C11 Ir1 C31 C36 -91.9(7) . . . . ?
N5 Ir1 C31 C36 90.5(7) . . . . ?
N6 Ir1 C31 C36 -9(11) . . . . ?
C18 Ir1 C31 C32 11.9(10) . . . . ?
C38 Ir1 C31 C32 -178.2(10) . . . . ?
C11 Ir1 C31 C32 89.4(10) . . . . ?
N5 Ir1 C31 C32 -88.2(10) . . . . ?
N6 Ir1 C31 C32 172(9) . . . . ?
C36 C31 C32 C33 -1.6(13) . . . . ?
Ir1 C31 C32 C33 177.2(7) . . . . ?
C31 C32 C33 C34 2.5(12) . . . . ?
C31 C32 C33 C37 -177.4(9) . . . . ?
C32 C33 C34 C35 -2.0(11) . . . . ?
C37 C33 C34 C35 177.9(7) . . . . ?
C33 C34 C35 C36 0.7(10) . . . . ?
C34 C35 C36 C31 0.2(10) . . . . ?
C34 C35 C36 N3 -178.7(6) . . . . ?
C32 C31 C36 C35 0.2(12) . . . . ?
Ir1 C31 C36 C35 -178.7(5) . . . . ?
C32 C31 C36 N3 179.2(7) . . . . ?
Ir1 C31 C36 N3 0.3(9) . . . . ?
C38 N3 C36 C35 177.8(5) . . . . ?
C39 N3 C36 C35 -7.2(10) . . . . ?
C38 N3 C36 C31 -1.2(8) . . . . ?
C39 N3 C36 C31 173.8(7) . . . . ?
C39 N3 C38 N4 0.5(6) . . . . ?
C36 N3 C38 N4 176.5(5) . . . . ?
C39 N3 C38 Ir1 -174.3(4) . . . . ?
C36 N3 C38 Ir1 1.6(6) . . . . ?
C41 N4 C38 N3 178.6(5) . . . . ?
C45 N4 C38 N3 -0.7(6) . . . . ?
C41 N4 C38 Ir1 -8.6(10) . . . . ?
C45 N4 C38 Ir1 172.0(5) . . . . ?
C31 Ir1 C38 N3 -1.1(5) . . . . ?
C18 Ir1 C38 N3 47.2(17) . . . . ?
C11 Ir1 C38 N3 85.2(4) . . . . ?
N5 Ir1 C38 N3 -93.7(4) . . . . ?
N6 Ir1 C38 N3 178.3(5) . . . . ?
C31 Ir1 C38 N4 -173.3(7) . . . . ?
C18 Ir1 C38 N4 -125.0(14) . . . . ?
C11 Ir1 C38 N4 -87.0(7) . . . . ?
N5 Ir1 C38 N4 94.2(6) . . . . ?
N6 Ir1 C38 N4 6.2(7) . . . . ?
C38 N3 C39 C45 -0.2(7) . . . . ?
C36 N3 C39 C45 -175.3(6) . . . . ?
C38 N4 C41 C42 -178.5(6) . . . . ?
C45 N4 C41 C42 0.8(9) . . . . ?
N4 C41 C42 C43 -0.5(10) . . . . ?
N4 C41 C42 C46 176.0(6) . . . . ?
C41 C42 C43 C44 -0.4(11) . . . . ?
C46 C42 C43 C44 -177.1(7) . . . . ?
C42 C43 C44 C45 1.0(12) . . . . ?
N3 C39 C45 C44 -178.5(8) . . . . ?
N3 C39 C45 N4 -0.3(7) . . . . ?
C43 C44 C45 C39 177.3(8) . . . . ?
C43 C44 C45 N4 -0.7(11) . . . . ?
C38 N4 C45 C39 0.6(7) . . . . ?
C41 N4 C45 C39 -178.7(6) . . . . ?
C38 N4 C45 C44 179.2(6) . . . . ?
C41 N4 C45 C44 -0.1(9) . . . . ?
C41 C42 C46 C49 127.3(7) . . . . ?
C43 C42 C46 C49 -56.2(9) . . . . ?
C41 C42 C46 C48 7.3(11) . . . . ?
C43 C42 C46 C48 -176.2(8) . . . . ?
C41 C42 C46 C47 -113.4(8) . . . . ?
C43 C42 C46 C47 63.1(9) . . . . ?
Ir1 N5 C51 C52 151(12) . . . . ?
Ir1 N6 C61 C62 -139(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.201
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.095
