# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_ntn
_database_code_depnum_ccdc_archive 'CCDC 1436107'
_audit_update_record             
;
2015-11-10 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H30 F6 Ir N7 O2 P2'
_chemical_formula_weight         1056.89

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'
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   'P2(1)2(1)2(1) '

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                   11.2120(3)
_cell_length_b                   17.6716(5)
_cell_length_c                   20.9835(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4157.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_absorpt_coefficient_mu    3.363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5527
_exptl_absorpt_correction_T_max  0.6689
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30160
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         28.29
_reflns_number_total             10315
_reflns_number_gt                9874
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0988P)²+20.6840P] 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   1.040(11)
_refine_ls_number_reflns         10315
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1530
_refine_ls_wR_factor_gt          0.1514
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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 1.3613(10) 0.4962(6) 1.1431(5) 0.053(2) Uani 1 1 d . . .
C2 C 1.2337(12) 0.4237(7) 1.1958(6) 0.060(3) Uani 1 1 d . . .
H2 H 1.2162 0.3889 1.2278 0.072 Uiso 1 1 calc R . .
C3 C 1.1414(9) 0.4488(5) 1.1567(5) 0.046(2) Uani 1 1 d . . .
C4 C 1.1698(8) 0.5031(5) 1.1089(4) 0.0372(17) Uani 1 1 d . . .
C5 C 1.0176(9) 0.4236(5) 1.1589(5) 0.046(2) Uani 1 1 d . . .
C6 C 0.9683(14) 0.3743(7) 1.2023(6) 0.066(3) Uani 1 1 d . . .
H6 H 1.0151 0.3534 1.2344 0.080 Uiso 1 1 calc R . .
C7 C 0.8486(15) 0.3563(9) 1.1978(8) 0.084(5) Uani 1 1 d . . .
H7 H 0.8138 0.3238 1.2273 0.100 Uiso 1 1 calc R . .
C8 C 0.7808(12) 0.3871(8) 1.1489(9) 0.081(5) Uani 1 1 d . . .
H8 H 0.7003 0.3753 1.1447 0.098 Uiso 1 1 calc R . .
C9 C 0.8363(10) 0.4358(7) 1.1067(7) 0.061(3) Uani 1 1 d . . .
H9 H 0.7915 0.4564 1.0737 0.073 Uiso 1 1 calc R . .
C10 C 0.9043(8) 0.6848(5) 1.1862(4) 0.0378(17) Uani 1 1 d . . .
C11 C 0.9942(7) 0.6184(5) 1.1066(4) 0.0338(16) Uani 1 1 d . . .
C12 C 1.0375(9) 0.6889(4) 1.0835(4) 0.0368(15) Uani 1 1 d . . .
C13 C 1.0160(9) 0.7533(5) 1.1184(5) 0.046(2) Uani 1 1 d . . .
H13 H 1.0496 0.7987 1.1050 0.055 Uiso 1 1 calc R . .
C14 C 1.1040(8) 0.6858(5) 1.0236(4) 0.0400(17) Uani 1 1 d . . .
C15 C 1.1455(12) 0.7469(7) 0.9897(6) 0.057(3) Uani 1 1 d . . .
H15 H 1.1324 0.7959 1.0043 0.069 Uiso 1 1 calc R . .
C16 C 1.2073(12) 0.7345(7) 0.9335(6) 0.064(3) Uani 1 1 d . . .
H16 H 1.2353 0.7753 0.9098 0.077 Uiso 1 1 calc R . .
C17 C 1.2273(12) 0.6609(8) 0.9128(6) 0.064(3) Uani 1 1 d . . .
H17 H 1.2695 0.6516 0.8754 0.077 Uiso 1 1 calc R . .
C18 C 1.1834(8) 0.6024(6) 0.9487(5) 0.048(2) Uani 1 1 d . . .
H18 H 1.1980 0.5531 0.9353 0.057 Uiso 1 1 calc R . .
C45 C 0.8211(10) 0.6845(7) 1.2426(5) 0.052(2) Uani 1 1 d . . .
C19 C 0.9563(9) 0.3220(5) 0.9418(5) 0.0467(19) Uani 1 1 d . . .
C20 C 1.0073(14) 0.2680(8) 0.9806(8) 0.076(4) Uani 1 1 d . . .
H20 H 1.0755 0.2799 1.0038 0.092 Uiso 1 1 calc R . .
C21 C 0.958(2) 0.1954(9) 0.9856(9) 0.094(5) Uani 1 1 d . . .
H21 H 0.9920 0.1592 1.0119 0.113 Uiso 1 1 calc R . .
C22 C 0.8572(18) 0.1788(9) 0.9507(9) 0.092(5) Uani 1 1 d . . .
H22 H 0.8252 0.1303 0.9524 0.111 Uiso 1 1 calc R . .
C23 C 0.8052(19) 0.2309(10) 0.9147(8) 0.094(6) Uani 1 1 d . . .
H23 H 0.7355 0.2193 0.8928 0.113 Uiso 1 1 calc R . .
C24 C 0.8543(12) 0.3026(8) 0.9094(7) 0.066(3) Uani 1 1 d . . .
H24 H 0.8174 0.3383 0.8835 0.079 Uiso 1 1 calc R . .
C25 C 1.1451(8) 0.3909(5) 0.8737(5) 0.0409(18) Uani 1 1 d . . .
C26 C 1.2424(12) 0.3473(10) 0.8940(7) 0.080(4) Uani 1 1 d . . .
H26 H 1.2468 0.3323 0.9364 0.096 Uiso 1 1 calc R . .
C27 C 1.3320(14) 0.3261(12) 0.8522(7) 0.093(6) Uani 1 1 d . . .
H27 H 1.3947 0.2957 0.8660 0.112 Uiso 1 1 calc R . .
C28 C 1.3269(12) 0.3505(8) 0.7903(7) 0.068(3) Uani 1 1 d . . .
H28 H 1.3881 0.3381 0.7624 0.082 Uiso 1 1 calc R . .
C29 C 1.2356(14) 0.3919(8) 0.7696(6) 0.074(4) Uani 1 1 d . . .
H29 H 1.2334 0.4072 0.7272 0.089 Uiso 1 1 calc R . .
C43 C 1.1420(12) 0.4129(7) 0.8110(5) 0.062(3) Uani 1 1 d . . .
H43 H 1.0785 0.4415 0.7958 0.075 Uiso 1 1 calc R . .
C44 C 1.4912(10) 0.5204(9) 1.1343(7) 0.069(3) Uani 1 1 d . . .
C31 C 0.7079(7) 0.5257(6) 0.9079(4) 0.0403(17) Uani 1 1 d . . .
C32 C 0.6240(8) 0.5360(7) 0.9557(5) 0.051(2) Uani 1 1 d . . .
H32 H 0.6484 0.5482 0.9968 0.061 Uiso 1 1 calc R . .
C33 C 0.5019(10) 0.5281(9) 0.9419(7) 0.071(3) Uani 1 1 d . . .
H33 H 0.4454 0.5350 0.9738 0.085 Uiso 1 1 calc R . .
C34 C 0.4665(11) 0.5104(8) 0.8819(7) 0.072(3) Uani 1 1 d . . .
H34 H 0.3857 0.5045 0.8732 0.087 Uiso 1 1 calc R . .
C35 C 0.5472(12) 0.5012(9) 0.8344(7) 0.074(4) Uani 1 1 d . . .
H35 H 0.5210 0.4900 0.7934 0.089 Uiso 1 1 calc R . .
C36 C 0.6707(11) 0.5085(7) 0.8464(6) 0.059(3) Uani 1 1 d . . .
H36 H 0.7259 0.5020 0.8138 0.071 Uiso 1 1 calc R . .
C37 C 0.9029(9) 0.6202(5) 0.8780(5) 0.045(2) Uani 1 1 d . . .
C38 C 0.9555(12) 0.6145(6) 0.8185(5) 0.057(2) Uani 1 1 d . . .
H38 H 0.9782 0.5675 0.8027 0.068 Uiso 1 1 calc R . .
C39 C 0.9741(15) 0.6795(8) 0.7827(7) 0.078(4) Uani 1 1 d . . .
H39 H 1.0081 0.6757 0.7424 0.094 Uiso 1 1 calc R . .
C40 C 0.9433(16) 0.7485(9) 0.8058(10) 0.094(6) Uani 1 1 d . . .
H40 H 0.9558 0.7916 0.7812 0.113 Uiso 1 1 calc R . .
C41 C 0.8941(19) 0.7547(8) 0.8650(11) 0.101(6) Uani 1 1 d . . .
H41 H 0.8746 0.8024 0.8807 0.122 Uiso 1 1 calc R . .
C42 C 0.8728(13) 0.6912(6) 0.9022(7) 0.067(3) Uani 1 1 d . . .
H42 H 0.8389 0.6959 0.9425 0.081 Uiso 1 1 calc R . .
F1 F 0.7517(10) 0.6265(5) 1.2448(5) 0.103(4) Uani 1 1 d . . .
F2 F 0.8776(9) 0.6873(9) 1.2965(4) 0.120(5) Uani 1 1 d . . .
F3 F 0.7489(9) 0.7439(6) 1.2419(5) 0.097(3) Uani 1 1 d . . .
F4 F 1.5488(8) 0.4698(6) 1.0984(6) 0.105(3) Uani 1 1 d . . .
F5 F 1.5045(7) 0.5841(6) 1.1004(6) 0.104(3) Uani 1 1 d . . .
F6 F 1.5479(9) 0.5262(11) 1.1870(5) 0.162(7) Uani 1 1 d . . .
Ir1 Ir 1.03529(2) 0.530914(15) 1.053801(13) 0.02869(9) Uani 1 1 d . . .
N1 N 0.9487(8) 0.7531(5) 1.1708(4) 0.0460(18) Uani 1 1 d . . .
N2 N 0.9254(6) 0.6182(4) 1.1592(3) 0.0370(14) Uani 1 1 d . . .
N3 N 1.2832(7) 0.5267(5) 1.1027(4) 0.0433(16) Uani 1 1 d . . .
N4 N 1.3456(10) 0.4472(6) 1.1893(5) 0.064(3) Uani 1 1 d . . .
N5 N 1.1199(7) 0.6133(4) 1.0027(3) 0.0362(15) Uani 1 1 d . . .
N6 N 0.9512(7) 0.4545(4) 1.1113(4) 0.0398(15) Uani 1 1 d . . .
N7 N 0.9389(8) 0.4690(5) 0.8941(4) 0.0465(17) Uani 1 1 d . . .
O1 O 1.0867(7) 0.4378(4) 0.9906(3) 0.0446(15) Uani 1 1 d . . .
O2 O 0.8773(6) 0.5522(4) 0.9944(3) 0.0421(14) Uani 1 1 d . . .
P1 P 0.86531(18) 0.53666(14) 0.92396(10) 0.0358(4) Uani 1 1 d . . .
P2 P 1.0275(2) 0.41247(11) 0.92912(10) 0.0347(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 N4 1.313(16) . ?
C1 N3 1.333(12) . ?
C1 C44 1.529(17) . ?
C2 N4 1.328(17) . ?
C2 C3 1.393(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.424(14) . ?
C3 C5 1.459(15) . ?
C4 N3 1.344(12) . ?
C4 Ir1 1.963(9) . ?
C5 N6 1.362(13) . ?
C5 C6 1.375(14) . ?
C6 C7 1.38(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.39(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(17) . ?
C8 H8 0.9300 . ?
C9 N6 1.334(14) . ?
C9 H9 0.9300 . ?
C10 N2 1.327(11) . ?
C10 N1 1.344(13) . ?
C10 C45 1.509(14) . ?
C11 N2 1.347(11) . ?
C11 C12 1.423(11) . ?
C11 Ir1 1.957(8) . ?
C12 C13 1.375(12) . ?
C12 C14 1.461(12) . ?
C13 N1 1.333(13) . ?
C13 H13 0.9300 . ?
C14 N5 1.367(11) . ?
C14 C15 1.374(14) . ?
C15 C16 1.384(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(18) . ?
C16 H16 0.9300 . ?
C17 C18 1.370(16) . ?
C17 H17 0.9300 . ?
C18 N5 1.353(12) . ?
C18 H18 0.9300 . ?
C45 F1 1.287(15) . ?
C45 F2 1.296(14) . ?
C45 F3 1.326(13) . ?
C19 C24 1.373(16) . ?
C19 C20 1.379(17) . ?
C19 P2 1.807(9) . ?
C20 C21 1.40(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.37(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.33(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(19) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C43 1.372(15) . ?
C25 C26 1.402(15) . ?
C25 P2 1.800(9) . ?
C26 C27 1.385(18) . ?
C26 H26 0.9300 . ?
C27 C28 1.37(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.33(2) . ?
C28 H28 0.9300 . ?
C29 C43 1.411(16) . ?
C29 H29 0.9300 . ?
C43 H43 0.9300 . ?
C44 F6 1.280(16) . ?
C44 F4 1.337(16) . ?
C44 F5 1.339(19) . ?
C31 C32 1.388(13) . ?
C31 C36 1.391(14) . ?
C31 P1 1.807(9) . ?
C32 C33 1.407(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.36(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.36(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.413(17) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.384(15) . ?
C37 C42 1.395(14) . ?
C37 P1 1.813(10) . ?
C38 C39 1.389(16) . ?
C38 H38 0.9300 . ?
C39 C40 1.36(2) . ?
C39 H39 0.9300 . ?
C40 C41 1.36(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.39(2) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
Ir1 N6 2.041(7) . ?
Ir1 N5 2.041(8) . ?
Ir1 O1 2.191(6) . ?
Ir1 O2 2.199(6) . ?
N7 P1 1.582(8) . ?
N7 P2 1.588(8) . ?
O1 P2 1.519(7) . ?
O2 P1 1.509(7) . ?

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
N4 C1 N3 130.5(11) . . ?
N4 C1 C44 113.7(10) . . ?
N3 C1 C44 115.8(11) . . ?
N4 C2 C3 122.8(11) . . ?
N4 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C2 C3 C4 117.6(10) . . ?
C2 C3 C5 126.2(10) . . ?
C4 C3 C5 116.2(9) . . ?
N3 C4 C3 119.3(8) . . ?
N3 C4 Ir1 126.3(7) . . ?
C3 C4 Ir1 114.3(7) . . ?
N6 C5 C6 121.4(11) . . ?
N6 C5 C3 111.9(8) . . ?
C6 C5 C3 126.7(11) . . ?
C5 C6 C7 119.4(13) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 119.5(12) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 118.1(13) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
N6 C9 C8 122.9(12) . . ?
N6 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
N2 C10 N1 128.9(9) . . ?
N2 C10 C45 116.2(9) . . ?
N1 C10 C45 114.9(8) . . ?
N2 C11 C12 118.5(8) . . ?
N2 C11 Ir1 126.6(6) . . ?
C12 C11 Ir1 114.8(6) . . ?
C13 C12 C11 118.9(8) . . ?
C13 C12 C14 125.4(8) . . ?
C11 C12 C14 115.7(7) . . ?
N1 C13 C12 122.4(9) . . ?
N1 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
N5 C14 C15 121.7(9) . . ?
N5 C14 C12 112.2(7) . . ?
C15 C14 C12 126.1(9) . . ?
C14 C15 C16 119.1(11) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 119.7(10) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 118.4(10) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
N5 C18 C17 122.9(10) . . ?
N5 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
F1 C45 F2 107.1(12) . . ?
F1 C45 F3 105.2(10) . . ?
F2 C45 F3 106.2(11) . . ?
F1 C45 C10 113.9(9) . . ?
F2 C45 C10 112.4(9) . . ?
F3 C45 C10 111.5(10) . . ?
C24 C19 C20 117.7(11) . . ?
C24 C19 P2 121.0(9) . . ?
C20 C19 P2 121.1(9) . . ?
C19 C20 C21 120.8(15) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 118.8(16) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C23 C22 C21 121.0(14) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.4(17) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 121.3(15) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C43 C25 C26 117.9(10) . . ?
C43 C25 P2 122.8(8) . . ?
C26 C25 P2 119.3(9) . . ?
C27 C26 C25 121.4(13) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C26 118.9(14) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C29 C28 C27 121.0(11) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C43 121.0(12) . . ?
C28 C29 H29 119.5 . . ?
C43 C29 H29 119.5 . . ?
C25 C43 C29 119.8(11) . . ?
C25 C43 H43 120.1 . . ?
C29 C43 H43 120.1 . . ?
F6 C44 F4 107.5(13) . . ?
F6 C44 F5 109.6(15) . . ?
F4 C44 F5 102.1(12) . . ?
F6 C44 C1 113.0(12) . . ?
F4 C44 C1 109.9(11) . . ?
F5 C44 C1 113.9(10) . . ?
C32 C31 C36 119.8(9) . . ?
C32 C31 P1 120.9(7) . . ?
C36 C31 P1 119.3(8) . . ?
C31 C32 C33 119.8(11) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.0(12) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 121.0(12) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 120.8(12) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 118.6(12) . . ?
C31 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C38 C37 C42 119.8(10) . . ?
C38 C37 P1 121.3(8) . . ?
C42 C37 P1 118.9(9) . . ?
C37 C38 C39 119.5(11) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 120.7(13) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 120.1(13) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 121.1(15) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C37 118.8(13) . . ?
C41 C42 H42 120.6 . . ?
C37 C42 H42 120.6 . . ?
C11 Ir1 C4 92.6(3) . . ?
C11 Ir1 N6 94.6(3) . . ?
C4 Ir1 N6 80.9(4) . . ?
C11 Ir1 N5 81.0(3) . . ?
C4 Ir1 N5 97.5(3) . . ?
N6 Ir1 N5 175.2(3) . . ?
C11 Ir1 O1 176.4(3) . . ?
C4 Ir1 O1 88.1(3) . . ?
N6 Ir1 O1 89.0(3) . . ?
N5 Ir1 O1 95.5(3) . . ?
C11 Ir1 O2 89.8(3) . . ?
C4 Ir1 O2 174.8(3) . . ?
N6 Ir1 O2 94.4(3) . . ?
N5 Ir1 O2 87.4(3) . . ?
O1 Ir1 O2 89.8(2) . . ?
C13 N1 C10 114.2(8) . . ?
C10 N2 C11 116.6(8) . . ?
C1 N3 C4 115.7(9) . . ?
C1 N4 C2 114.1(10) . . ?
C18 N5 C14 118.1(8) . . ?
C18 N5 Ir1 125.7(7) . . ?
C14 N5 Ir1 116.1(6) . . ?
C9 N6 C5 118.7(9) . . ?
C9 N6 Ir1 124.6(7) . . ?
C5 N6 Ir1 116.6(7) . . ?
P1 N7 P2 128.2(5) . . ?
P2 O1 Ir1 128.4(4) . . ?
P1 O2 Ir1 126.6(4) . . ?
O2 P1 N7 118.6(4) . . ?
O2 P1 C31 106.8(4) . . ?
N7 P1 C31 110.7(5) . . ?
O2 P1 C37 110.6(4) . . ?
N7 P1 C37 106.5(5) . . ?
C31 P1 C37 102.5(5) . . ?
O1 P2 N7 118.7(4) . . ?
O1 P2 C25 106.9(4) . . ?
N7 P2 C25 107.0(4) . . ?
O1 P2 C19 109.2(5) . . ?
N7 P2 C19 110.4(5) . . ?
C25 P2 C19 103.4(4) . . ?

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
N4 C2 C3 C4 -1.2(17) . . . . ?
N4 C2 C3 C5 177.3(11) . . . . ?
C2 C3 C4 N3 1.1(14) . . . . ?
C5 C3 C4 N3 -177.5(8) . . . . ?
C2 C3 C4 Ir1 177.1(8) . . . . ?
C5 C3 C4 Ir1 -1.6(11) . . . . ?
C2 C3 C5 N6 -175.2(10) . . . . ?
C4 C3 C5 N6 3.3(12) . . . . ?
C2 C3 C5 C6 4.5(18) . . . . ?
C4 C3 C5 C6 -177.0(10) . . . . ?
N6 C5 C6 C7 -0.5(19) . . . . ?
C3 C5 C6 C7 179.8(13) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C9 -1(3) . . . . ?
C7 C8 C9 N6 0(2) . . . . ?
N2 C11 C12 C13 5.4(13) . . . . ?
Ir1 C11 C12 C13 -178.1(7) . . . . ?
N2 C11 C12 C14 -175.6(8) . . . . ?
Ir1 C11 C12 C14 0.9(10) . . . . ?
C11 C12 C13 N1 -5.0(15) . . . . ?
C14 C12 C13 N1 176.0(9) . . . . ?
C13 C12 C14 N5 174.6(10) . . . . ?
C11 C12 C14 N5 -4.4(11) . . . . ?
C13 C12 C14 C15 -6.6(16) . . . . ?
C11 C12 C14 C15 174.4(11) . . . . ?
N5 C14 C15 C16 -1.4(18) . . . . ?
C12 C14 C15 C16 -180.0(11) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C16 C17 C18 N5 1.2(19) . . . . ?
N2 C10 C45 F1 -21.8(14) . . . . ?
N1 C10 C45 F1 159.3(11) . . . . ?
N2 C10 C45 F2 100.3(13) . . . . ?
N1 C10 C45 F2 -78.6(14) . . . . ?
N2 C10 C45 F3 -140.6(10) . . . . ?
N1 C10 C45 F3 40.5(13) . . . . ?
C24 C19 C20 C21 1(2) . . . . ?
P2 C19 C20 C21 -174.0(13) . . . . ?
C19 C20 C21 C22 0(3) . . . . ?
C20 C21 C22 C23 -2(3) . . . . ?
C21 C22 C23 C24 3(3) . . . . ?
C20 C19 C24 C23 -1(2) . . . . ?
P2 C19 C24 C23 174.2(13) . . . . ?
C22 C23 C24 C19 -1(3) . . . . ?
C43 C25 C26 C27 -1(2) . . . . ?
P2 C25 C26 C27 176.7(15) . . . . ?
C25 C26 C27 C28 2(3) . . . . ?
C26 C27 C28 C29 -2(3) . . . . ?
C27 C28 C29 C43 1(3) . . . . ?
C26 C25 C43 C29 -1(2) . . . . ?
P2 C25 C43 C29 -177.9(11) . . . . ?
C28 C29 C43 C25 0(2) . . . . ?
N4 C1 C44 F6 -36.5(18) . . . . ?
N3 C1 C44 F6 144.5(15) . . . . ?
N4 C1 C44 F4 83.5(14) . . . . ?
N3 C1 C44 F4 -95.5(13) . . . . ?
N4 C1 C44 F5 -162.6(11) . . . . ?
N3 C1 C44 F5 18.4(16) . . . . ?
C36 C31 C32 C33 0.9(18) . . . . ?
P1 C31 C32 C33 179.2(11) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C32 C33 C34 C35 -1(2) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C32 C31 C36 C35 -0.8(18) . . . . ?
P1 C31 C36 C35 -179.1(11) . . . . ?
C34 C35 C36 C31 0(2) . . . . ?
C42 C37 C38 C39 -2.0(19) . . . . ?
P1 C37 C38 C39 174.8(11) . . . . ?
C37 C38 C39 C40 1(2) . . . . ?
C38 C39 C40 C41 0(3) . . . . ?
C39 C40 C41 C42 -1(3) . . . . ?
C40 C41 C42 C37 0(3) . . . . ?
C38 C37 C42 C41 1(2) . . . . ?
P1 C37 C42 C41 -175.6(14) . . . . ?
N2 C11 Ir1 C4 -85.0(7) . . . . ?
C12 C11 Ir1 C4 98.8(7) . . . . ?
N2 C11 Ir1 N6 -3.9(7) . . . . ?
C12 C11 Ir1 N6 179.9(6) . . . . ?
N2 C11 Ir1 N5 177.8(8) . . . . ?
C12 C11 Ir1 N5 1.6(6) . . . . ?
N2 C11 Ir1 O1 175(4) . . . . ?
C12 C11 Ir1 O1 -1(5) . . . . ?
N2 C11 Ir1 O2 90.5(7) . . . . ?
C12 C11 Ir1 O2 -85.7(6) . . . . ?
N3 C4 Ir1 C11 -90.5(8) . . . . ?
C3 C4 Ir1 C11 93.9(7) . . . . ?
N3 C4 Ir1 N6 175.3(8) . . . . ?
C3 C4 Ir1 N6 -0.3(6) . . . . ?
N3 C4 Ir1 N5 -9.2(8) . . . . ?
C3 C4 Ir1 N5 175.1(6) . . . . ?
N3 C4 Ir1 O1 86.0(8) . . . . ?
C3 C4 Ir1 O1 -89.6(7) . . . . ?
N3 C4 Ir1 O2 152(3) . . . . ?
C3 C4 Ir1 O2 -23(4) . . . . ?
C12 C13 N1 C10 0.1(14) . . . . ?
N2 C10 N1 C13 5.3(15) . . . . ?
C45 C10 N1 C13 -175.9(9) . . . . ?
N1 C10 N2 C11 -4.9(14) . . . . ?
C45 C10 N2 C11 176.3(8) . . . . ?
C12 C11 N2 C10 -0.8(12) . . . . ?
Ir1 C11 N2 C10 -176.9(6) . . . . ?
N4 C1 N3 C4 -1.2(16) . . . . ?
C44 C1 N3 C4 177.6(9) . . . . ?
C3 C4 N3 C1 -0.1(13) . . . . ?
Ir1 C4 N3 C1 -175.5(7) . . . . ?
N3 C1 N4 C2 1.2(18) . . . . ?
C44 C1 N4 C2 -177.6(11) . . . . ?
C3 C2 N4 C1 0.1(18) . . . . ?
C17 C18 N5 C14 -3.2(15) . . . . ?
C17 C18 N5 Ir1 172.7(9) . . . . ?
C15 C14 N5 C18 3.2(15) . . . . ?
C12 C14 N5 C18 -178.0(8) . . . . ?
C15 C14 N5 Ir1 -173.0(9) . . . . ?
C12 C14 N5 Ir1 5.7(10) . . . . ?
C11 Ir1 N5 C18 179.8(8) . . . . ?
C4 Ir1 N5 C18 88.4(8) . . . . ?
N6 Ir1 N5 C18 158(4) . . . . ?
O1 Ir1 N5 C18 -0.4(8) . . . . ?
O2 Ir1 N5 C18 -90.0(8) . . . . ?
C11 Ir1 N5 C14 -4.3(7) . . . . ?
C4 Ir1 N5 C14 -95.7(7) . . . . ?
N6 Ir1 N5 C14 -26(4) . . . . ?
O1 Ir1 N5 C14 175.5(7) . . . . ?
O2 Ir1 N5 C14 86.0(7) . . . . ?
C8 C9 N6 C5 1.0(19) . . . . ?
C8 C9 N6 Ir1 -176.1(11) . . . . ?
C6 C5 N6 C9 -0.6(15) . . . . ?
C3 C5 N6 C9 179.1(10) . . . . ?
C6 C5 N6 Ir1 176.8(8) . . . . ?
C3 C5 N6 Ir1 -3.5(10) . . . . ?
C11 Ir1 N6 C9 87.5(9) . . . . ?
C4 Ir1 N6 C9 179.4(10) . . . . ?
N5 Ir1 N6 C9 109(4) . . . . ?
O1 Ir1 N6 C9 -92.4(9) . . . . ?
O2 Ir1 N6 C9 -2.6(9) . . . . ?
C11 Ir1 N6 C5 -89.7(7) . . . . ?
C4 Ir1 N6 C5 2.2(7) . . . . ?
N5 Ir1 N6 C5 -68(4) . . . . ?
O1 Ir1 N6 C5 90.4(6) . . . . ?
O2 Ir1 N6 C5 -179.8(6) . . . . ?
C11 Ir1 O1 P2 -80(5) . . . . ?
C4 Ir1 O1 P2 179.4(6) . . . . ?
N6 Ir1 O1 P2 98.5(6) . . . . ?
N5 Ir1 O1 P2 -83.2(6) . . . . ?
O2 Ir1 O1 P2 4.1(6) . . . . ?
C11 Ir1 O2 P1 147.7(5) . . . . ?
C4 Ir1 O2 P1 -95(3) . . . . ?
N6 Ir1 O2 P1 -117.7(5) . . . . ?
N5 Ir1 O2 P1 66.8(5) . . . . ?
O1 Ir1 O2 P1 -28.7(5) . . . . ?
Ir1 O2 P1 N7 30.1(7) . . . . ?
Ir1 O2 P1 C31 155.9(5) . . . . ?
Ir1 O2 P1 C37 -93.3(6) . . . . ?
P2 N7 P1 O2 0.0(9) . . . . ?
P2 N7 P1 C31 -123.9(7) . . . . ?
P2 N7 P1 C37 125.4(7) . . . . ?
C32 C31 P1 O2 3.6(10) . . . . ?
C36 C31 P1 O2 -178.1(9) . . . . ?
C32 C31 P1 N7 134.0(9) . . . . ?
C36 C31 P1 N7 -47.7(10) . . . . ?
C32 C31 P1 C37 -112.7(9) . . . . ?
C36 C31 P1 C37 65.5(10) . . . . ?
C38 C37 P1 O2 147.6(9) . . . . ?
C42 C37 P1 O2 -35.5(11) . . . . ?
C38 C37 P1 N7 17.5(11) . . . . ?
C42 C37 P1 N7 -165.6(10) . . . . ?
C38 C37 P1 C31 -98.8(10) . . . . ?
C42 C37 P1 C31 78.1(11) . . . . ?
Ir1 O1 P2 N7 17.6(8) . . . . ?
Ir1 O1 P2 C25 138.6(5) . . . . ?
Ir1 O1 P2 C19 -110.2(6) . . . . ?
P1 N7 P2 O1 -24.2(10) . . . . ?
P1 N7 P2 C25 -145.2(7) . . . . ?
P1 N7 P2 C19 103.0(8) . . . . ?
C43 C25 P2 O1 -136.6(10) . . . . ?
C26 C25 P2 O1 46.0(11) . . . . ?
C43 C25 P2 N7 -8.4(11) . . . . ?
C26 C25 P2 N7 174.2(10) . . . . ?
C43 C25 P2 C19 108.2(10) . . . . ?
C26 C25 P2 C19 -69.2(11) . . . . ?
C24 C19 P2 O1 148.2(9) . . . . ?
C20 C19 P2 O1 -36.6(11) . . . . ?
C24 C19 P2 N7 15.9(11) . . . . ?
C20 C19 P2 N7 -168.9(10) . . . . ?
C24 C19 P2 C25 -98.2(10) . . . . ?
C20 C19 P2 C25 77.0(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.104
