# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1A
_database_code_depnum_ccdc_archive 'CCDC 1527698'
_audit_update_record             
;
2017-03-28 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H27 Cl F6 Ir N4 P'
_chemical_formula_weight         684.07

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'
Ir Ir -1.4442 7.9887 '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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   13.3001(11)
_cell_length_b                   12.6959(10)
_cell_length_c                   13.9310(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2352.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3212
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      25.32

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    5.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2244
_exptl_absorpt_correction_T_max  0.3840
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(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'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14402
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2427
_reflns_number_gt                2242
_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)+(0.0360P)²+4.1191P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2427
_refine_ls_number_parameters     162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0671
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
P1 P 0.96801(15) 0.2500 0.67984(15) 0.0524(4) Uani 1 2 d S . .
F1 F 0.8645(8) 0.2500 0.6340(11) 0.222(7) Uani 1 2 d S . .
F2 F 1.0711(7) 0.2500 0.7225(10) 0.233(6) Uani 1 2 d S . .
F3 F 0.9965(8) 0.1633(9) 0.6193(8) 0.305(6) Uani 1 1 d . . .
F4 F 0.9330(8) 0.1701(7) 0.7518(8) 0.256(4) Uani 1 1 d . . .
Ir1 Ir 0.383179(14) 0.2500 0.342545(14) 0.02855(11) Uani 1 2 d S . .
N1 N 0.2620(2) 0.1572(3) 0.5041(2) 0.0389(8) Uani 1 1 d . . .
C1 C 0.3005(3) 0.1421(3) 0.4149(3) 0.0360(8) Uani 1 1 d . . .
N2 N 0.2690(3) 0.0452(3) 0.3901(3) 0.0431(8) Uani 1 1 d . . .
Cl1 Cl 0.25762(11) 0.2500 0.21796(12) 0.0561(4) Uani 1 2 d S . .
C7 C 0.5056(3) 0.1926(3) 0.2450(3) 0.0364(9) Uani 1 1 d . . .
C8 C 0.5256(3) 0.1587(4) 0.3387(3) 0.0387(9) Uani 1 1 d . . .
C10 C 0.5335(4) 0.2500 0.3999(4) 0.0413(14) Uani 1 2 d S . .
C4 C 0.2078(3) 0.0698(4) 0.5336(3) 0.0499(11) Uani 1 1 d . . .
H4 H 0.1747 0.0615 0.5919 0.060 Uiso 1 1 calc R . .
C5 C 0.2818(5) 0.2500 0.5606(4) 0.0471(15) Uani 1 2 d S . .
H5A H 0.3513 0.2500 0.5815 0.056 Uiso 1 2 calc SR . .
H5B H 0.2392 0.2500 0.6171 0.056 Uiso 1 2 calc SR . .
C3 C 0.2121(3) 0.0004(4) 0.4629(4) 0.0526(12) Uani 1 1 d . . .
H3 H 0.1825 -0.0660 0.4621 0.063 Uiso 1 1 calc R . .
C6 C 0.4951(4) 0.1279(4) 0.1568(3) 0.0553(13) Uani 1 1 d . . .
H6A H 0.5506 0.1418 0.1145 0.083 Uiso 1 1 calc R . .
H6B H 0.4333 0.1454 0.1251 0.083 Uiso 1 1 calc R . .
H6C H 0.4948 0.0546 0.1738 0.083 Uiso 1 1 calc R . .
C2 C 0.2879(4) -0.0066(4) 0.2984(4) 0.0631(14) Uani 1 1 d . . .
H2A H 0.3015 0.0456 0.2502 0.095 Uiso 1 1 calc R . .
H2B H 0.2298 -0.0468 0.2801 0.095 Uiso 1 1 calc R . .
H2C H 0.3447 -0.0527 0.3044 0.095 Uiso 1 1 calc R . .
C11 C 0.5700(6) 0.2500 0.5024(5) 0.066(2) Uani 1 2 d S . .
H11A H 0.6403 0.2672 0.5038 0.098 Uiso 0.50 1 calc PR . .
H11B H 0.5600 0.1815 0.5299 0.098 Uiso 0.50 1 calc PR . .
H11C H 0.5331 0.3013 0.5387 0.098 Uiso 0.50 1 calc PR . .
C9 C 0.5442(4) 0.0481(4) 0.3712(4) 0.0623(14) Uani 1 1 d . . .
H9A H 0.5218 0.0000 0.3225 0.093 Uiso 1 1 calc R . .
H9B H 0.5078 0.0352 0.4295 0.093 Uiso 1 1 calc R . .
H9C H 0.6148 0.0382 0.3823 0.093 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 1.437(6) . ?
P1 F3 1.437(6) 7_565 ?
P1 F2 1.494(8) . ?
P1 F4 1.500(7) . ?
P1 F4 1.500(7) 7_565 ?
P1 F1 1.518(9) . ?
Ir1 C1 2.025(4) . ?
Ir1 C1 2.025(4) 7_565 ?
Ir1 C10 2.153(5) . ?
Ir1 C8 2.221(4) . ?
Ir1 C8 2.221(4) 7_565 ?
Ir1 C7 2.243(4) 7_565 ?
Ir1 C7 2.243(4) . ?
Ir1 Cl1 2.4086(15) . ?
N1 C1 1.358(5) . ?
N1 C4 1.386(5) . ?
N1 C5 1.441(5) . ?
C1 N2 1.345(5) . ?
N2 C3 1.387(6) . ?
N2 C2 1.459(6) . ?
C7 C8 1.399(6) . ?
C7 C7 1.456(8) 7_565 ?
C7 C6 1.485(6) . ?
C8 C10 1.443(6) . ?
C8 C9 1.496(6) . ?
C10 C8 1.443(6) 7_565 ?
C10 C11 1.508(9) . ?
C4 C3 1.323(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.441(5) 7_565 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C3 H3 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F3 P1 F3 99.9(12) . 7_565 ?
F3 P1 F2 89.5(5) . . ?
F3 P1 F2 89.5(5) 7_565 . ?
F3 P1 F4 87.5(7) . . ?
F3 P1 F4 172.6(8) 7_565 . ?
F2 P1 F4 91.1(6) . . ?
F3 P1 F4 172.6(8) . 7_565 ?
F3 P1 F4 87.5(7) 7_565 7_565 ?
F2 P1 F4 91.1(6) . 7_565 ?
F4 P1 F4 85.1(8) . 7_565 ?
F3 P1 F1 89.5(6) . . ?
F3 P1 F1 89.5(6) 7_565 . ?
F2 P1 F1 178.5(9) . . ?
F4 P1 F1 90.0(6) . . ?
F4 P1 F1 90.0(6) 7_565 . ?
C1 Ir1 C1 85.1(2) . 7_565 ?
C1 Ir1 C10 108.63(16) . . ?
C1 Ir1 C10 108.63(16) 7_565 . ?
C1 Ir1 C8 97.03(16) . . ?
C1 Ir1 C8 145.89(16) 7_565 . ?
C10 Ir1 C8 38.48(14) . . ?
C1 Ir1 C8 145.89(16) . 7_565 ?
C1 Ir1 C8 97.03(16) 7_565 7_565 ?
C10 Ir1 C8 38.48(14) . 7_565 ?
C8 Ir1 C8 62.9(2) . 7_565 ?
C1 Ir1 C7 156.28(15) . 7_565 ?
C1 Ir1 C7 118.44(15) 7_565 7_565 ?
C10 Ir1 C7 63.30(17) . 7_565 ?
C8 Ir1 C7 62.31(15) . 7_565 ?
C8 Ir1 C7 36.54(14) 7_565 7_565 ?
C1 Ir1 C7 118.44(15) . . ?
C1 Ir1 C7 156.28(16) 7_565 . ?
C10 Ir1 C7 63.30(17) . . ?
C8 Ir1 C7 36.54(14) . . ?
C8 Ir1 C7 62.31(15) 7_565 . ?
C7 Ir1 C7 37.9(2) 7_565 . ?
C1 Ir1 Cl1 88.98(11) . . ?
C1 Ir1 Cl1 88.98(11) 7_565 . ?
C10 Ir1 Cl1 155.69(17) . . ?
C8 Ir1 Cl1 125.02(11) . . ?
C8 Ir1 Cl1 125.02(11) 7_565 . ?
C7 Ir1 Cl1 93.84(11) 7_565 . ?
C7 Ir1 Cl1 93.84(11) . . ?
C1 N1 C4 110.8(4) . . ?
C1 N1 C5 123.1(4) . . ?
C4 N1 C5 126.0(4) . . ?
N2 C1 N1 104.3(3) . . ?
N2 C1 Ir1 131.3(3) . . ?
N1 C1 Ir1 124.4(3) . . ?
C1 N2 C3 110.9(4) . . ?
C1 N2 C2 125.7(4) . . ?
C3 N2 C2 123.3(4) . . ?
C8 C7 C7 107.9(3) . 7_565 ?
C8 C7 C6 128.3(4) . . ?
C7 C7 C6 123.6(3) 7_565 . ?
C8 C7 Ir1 70.9(2) . . ?
C7 C7 Ir1 71.05(10) 7_565 . ?
C6 C7 Ir1 127.8(3) . . ?
C7 C8 C10 108.6(4) . . ?
C7 C8 C9 127.0(4) . . ?
C10 C8 C9 124.3(4) . . ?
C7 C8 Ir1 72.6(2) . . ?
C10 C8 Ir1 68.2(3) . . ?
C9 C8 Ir1 128.6(3) . . ?
C8 C10 C8 106.9(5) . 7_565 ?
C8 C10 C11 125.7(3) . . ?
C8 C10 C11 125.7(3) 7_565 . ?
C8 C10 Ir1 73.3(3) . . ?
C8 C10 Ir1 73.3(3) 7_565 . ?
C11 C10 Ir1 130.6(5) . . ?
C3 C4 N1 106.9(4) . . ?
C3 C4 H4 126.6 . . ?
N1 C4 H4 126.6 . . ?
N1 C5 N1 109.7(5) . 7_565 ?
N1 C5 H5A 109.7 . . ?
N1 C5 H5A 109.7 7_565 . ?
N1 C5 H5B 109.7 . . ?
N1 C5 H5B 109.7 7_565 . ?
H5A C5 H5B 108.2 . . ?
C4 C3 N2 107.1(4) . . ?
C4 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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_3B
_database_code_depnum_ccdc_archive 'CCDC 1527699'
_audit_update_record             
;
2017-03-28 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H41 Cl F6 Ir N4 P'
_chemical_formula_weight         830.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   14.7275(10)
_cell_length_b                   15.8732(11)
_cell_length_c                   14.1827(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0170(10)
_cell_angle_gamma                90.00
_cell_volume                     3302.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2356
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      25.12

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_absorpt_coefficient_mu    4.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3111
_exptl_absorpt_correction_T_max  0.4849
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(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'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20743
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6482
_reflns_number_gt                5313
_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)+(0.0426P)²+1.9040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6482
_refine_ls_number_parameters     393
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.271890(11) 0.056491(10) 0.708065(11) 0.03717(7) Uani 1 1 d . . .
C1 C 0.3814(4) 0.0457(3) 0.5113(4) 0.0584(14) Uani 1 1 d . . .
H1A H 0.4207 0.0094 0.4791 0.088 Uiso 1 1 calc R . .
H1B H 0.4143 0.0955 0.5323 0.088 Uiso 1 1 calc R . .
H1C H 0.3298 0.0614 0.4688 0.088 Uiso 1 1 calc R . .
C2 C 0.3493(3) 0.0005(3) 0.5950(3) 0.0447(11) Uani 1 1 d . . .
C3 C 0.2661(3) -0.0430(3) 0.5967(4) 0.0509(12) Uani 1 1 d . . .
C4 C 0.1960(4) -0.0572(3) 0.5151(4) 0.0679(16) Uani 1 1 d . . .
H4A H 0.2055 -0.0179 0.4655 0.102 Uiso 1 1 calc R . .
H4B H 0.1362 -0.0491 0.5357 0.102 Uiso 1 1 calc R . .
H4C H 0.2013 -0.1136 0.4919 0.102 Uiso 1 1 calc R . .
C5 C 0.2618(4) -0.0784(3) 0.6898(4) 0.0554(13) Uani 1 1 d . . .
C6 C 0.1908(5) -0.1379(4) 0.7191(5) 0.083(2) Uani 1 1 d . . .
H6A H 0.2055 -0.1942 0.7009 0.124 Uiso 1 1 calc R . .
H6B H 0.1324 -0.1223 0.6888 0.124 Uiso 1 1 calc R . .
H6C H 0.1890 -0.1355 0.7866 0.124 Uiso 1 1 calc R . .
C7 C 0.3475(4) -0.0621(3) 0.7426(4) 0.0530(13) Uani 1 1 d . . .
C8 C 0.3740(4) -0.0942(4) 0.8400(4) 0.0746(17) Uani 1 1 d . . .
H8A H 0.3963 -0.1508 0.8364 0.112 Uiso 1 1 calc R . .
H8B H 0.3218 -0.0935 0.8760 0.112 Uiso 1 1 calc R . .
H8C H 0.4208 -0.0589 0.8702 0.112 Uiso 1 1 calc R . .
C9 C 0.4013(3) -0.0125(3) 0.6859(3) 0.0480(11) Uani 1 1 d . . .
C10 C 0.4992(3) 0.0075(4) 0.7078(3) 0.0603(15) Uani 1 1 d . . .
C11 C 0.5345(4) 0.0862(5) 0.6961(5) 0.0790(19) Uani 1 1 d . . .
H11 H 0.4965 0.1303 0.6748 0.095 Uiso 1 1 calc R . .
C12 C 0.6285(5) 0.0999(7) 0.7166(6) 0.117(3) Uani 1 1 d . . .
H12 H 0.6521 0.1538 0.7102 0.140 Uiso 1 1 calc R . .
C13 C 0.6847(5) 0.0364(10) 0.7451(6) 0.128(5) Uani 1 1 d . . .
H13 H 0.7469 0.0463 0.7573 0.154 Uiso 1 1 calc R . .
C14 C 0.6509(6) -0.0417(9) 0.7561(5) 0.131(5) Uani 1 1 d . . .
H14 H 0.6903 -0.0853 0.7760 0.157 Uiso 1 1 calc R . .
C15 C 0.5589(4) -0.0580(5) 0.7385(4) 0.088(2) Uani 1 1 d . . .
H15 H 0.5365 -0.1120 0.7469 0.106 Uiso 1 1 calc R . .
C16 C 0.5911(7) 0.2896(8) 0.9663(9) 0.192(6) Uani 1 1 d D . .
H16A H 0.6549 0.2847 0.9582 0.288 Uiso 1 1 calc R . .
H16B H 0.5827 0.2934 1.0326 0.288 Uiso 1 1 calc R . .
H16C H 0.5671 0.3394 0.9346 0.288 Uiso 1 1 calc R . .
C17 C 0.5446(5) 0.2180(8) 0.9274(7) 0.176(6) Uani 1 1 d D . .
H17A H 0.5720 0.1682 0.9577 0.211 Uiso 1 1 calc R . .
H17B H 0.5542 0.2149 0.8607 0.211 Uiso 1 1 calc R . .
C18 C 0.4400(5) 0.2156(6) 0.9373(6) 0.128(4) Uani 1 1 d D . .
H18A H 0.4276 0.2261 1.0024 0.153 Uiso 1 1 calc R . .
H18B H 0.4088 0.2578 0.8971 0.153 Uiso 1 1 calc R . .
C19 C 0.4103(4) 0.1319(5) 0.9083(4) 0.0762(18) Uani 1 1 d . . .
H19A H 0.4443 0.0909 0.9479 0.091 Uiso 1 1 calc R . .
H19B H 0.4246 0.1227 0.8436 0.091 Uiso 1 1 calc R . .
C20 C 0.2549(3) 0.0876(3) 0.8443(3) 0.0415(10) Uani 1 1 d . . .
C21 C 0.1829(4) 0.1039(3) 0.9768(3) 0.0509(12) Uani 1 1 d . . .
H21 H 0.1373 0.1045 1.0182 0.061 Uiso 1 1 calc R . .
C22 C 0.2689(4) 0.1271(3) 0.9955(3) 0.0584(13) Uani 1 1 d . . .
H22 H 0.2954 0.1467 1.0534 0.070 Uiso 1 1 calc R . .
C23 C 0.0930(3) 0.0453(3) 0.8329(3) 0.0504(12) Uani 1 1 d . . .
H23A H 0.0413 0.0540 0.8697 0.060 Uiso 1 1 calc R . .
H23B H 0.1000 -0.0148 0.8235 0.060 Uiso 1 1 calc R . .
C24 C -0.0056(3) 0.1222(4) 0.7058(4) 0.0607(14) Uani 1 1 d . . .
H24 H -0.0597 0.1246 0.7350 0.073 Uiso 1 1 calc R . .
C25 C 0.0090(3) 0.1518(4) 0.6209(4) 0.0606(14) Uani 1 1 d . . .
H25 H -0.0336 0.1787 0.5790 0.073 Uiso 1 1 calc R . .
C26 C 0.1417(3) 0.0959(3) 0.6813(3) 0.0391(10) Uani 1 1 d . . .
C27 C 0.1419(4) 0.1641(4) 0.5213(3) 0.0562(13) Uani 1 1 d . . .
H27A H 0.2024 0.1396 0.5227 0.067 Uiso 1 1 calc R . .
H27B H 0.1488 0.2248 0.5240 0.067 Uiso 1 1 calc R . .
C28 C 0.0891(4) 0.1408(4) 0.4292(3) 0.0602(13) Uani 1 1 d . . .
H28A H 0.0298 0.1678 0.4252 0.072 Uiso 1 1 calc R . .
H28B H 0.0798 0.0803 0.4266 0.072 Uiso 1 1 calc R . .
C29 C 0.1415(4) 0.1689(5) 0.3457(4) 0.0786(18) Uani 1 1 d . . .
H29A H 0.1480 0.2297 0.3477 0.094 Uiso 1 1 calc R . .
H29B H 0.2021 0.1447 0.3531 0.094 Uiso 1 1 calc R . .
C30 C 0.0968(5) 0.1441(5) 0.2512(4) 0.101(2) Uani 1 1 d . . .
H30A H 0.0896 0.0840 0.2487 0.152 Uiso 1 1 calc R . .
H30B H 0.1340 0.1619 0.2025 0.152 Uiso 1 1 calc R . .
H30C H 0.0381 0.1705 0.2416 0.152 Uiso 1 1 calc R . .
Cl1 Cl 0.31872(8) 0.20049(8) 0.68464(9) 0.0543(3) Uani 1 1 d . . .
F1 F 0.0464(3) 0.8096(3) 0.0725(4) 0.1391(19) Uani 1 1 d . . .
F2 F 0.1537(4) 0.7704(3) -0.0120(5) 0.153(2) Uani 1 1 d . . .
F3 F 0.1922(5) 0.8338(4) 0.1185(5) 0.213(4) Uani 1 1 d . . .
F4 F 0.2056(3) 0.9017(3) -0.0127(4) 0.1239(17) Uani 1 1 d . . .
F5 F 0.1047(4) 0.9374(3) 0.0817(5) 0.168(3) Uani 1 1 d . . .
F6 F 0.0634(4) 0.8758(5) -0.0529(5) 0.213(4) Uani 1 1 d . . .
N1 N 0.3122(3) 0.1170(3) 0.9138(3) 0.0506(10) Uani 1 1 d . . .
N2 N 0.1746(3) 0.0788(2) 0.8837(3) 0.0419(9) Uani 1 1 d . . .
N3 N 0.0768(2) 0.0869(3) 0.7421(3) 0.0463(9) Uani 1 1 d . . .
N4 N 0.0986(3) 0.1357(2) 0.6058(3) 0.0465(9) Uani 1 1 d . . .
P1 P 0.12784(10) 0.85449(9) 0.03080(10) 0.0584(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
Ir1 C26 2.021(4) . ?
Ir1 C20 2.031(4) . ?
Ir1 C5 2.160(5) . ?
Ir1 C7 2.220(5) . ?
Ir1 C3 2.229(5) . ?
Ir1 C2 2.232(4) . ?
Ir1 C9 2.245(4) . ?
Ir1 Cl1 2.4188(12) . ?
C1 C2 1.500(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.408(7) . ?
C2 C9 1.456(6) . ?
C3 C5 1.441(7) . ?
C3 C4 1.499(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C7 1.435(8) . ?
C5 C6 1.495(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C9 1.415(7) . ?
C7 C8 1.492(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.483(7) . ?
C10 C11 1.368(9) . ?
C10 C15 1.406(8) . ?
C11 C12 1.407(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.345(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.350(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(11) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.414(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.559(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.447(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N1 1.472(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N1 1.326(6) . ?
C20 N2 1.359(6) . ?
C21 C22 1.323(7) . ?
C21 N2 1.374(6) . ?
C21 H21 0.9300 . ?
C22 N1 1.381(6) . ?
C22 H22 0.9300 . ?
C23 N2 1.447(6) . ?
C23 N3 1.449(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.327(7) . ?
C24 N3 1.394(6) . ?
C24 H24 0.9300 . ?
C25 N4 1.378(6) . ?
C25 H25 0.9300 . ?
C26 N3 1.350(5) . ?
C26 N4 1.352(5) . ?
C27 N4 1.477(6) . ?
C27 C28 1.507(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.535(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.494(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
F1 P1 1.556(4) . ?
F2 P1 1.528(4) . ?
F3 P1 1.533(5) . ?
F4 P1 1.542(4) . ?
F5 P1 1.553(4) . ?
F6 P1 1.492(5) . ?

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
C26 Ir1 C20 84.82(17) . . ?
C26 Ir1 C5 103.31(19) . . ?
C20 Ir1 C5 110.03(19) . . ?
C26 Ir1 C7 138.91(19) . . ?
C20 Ir1 C7 95.60(18) . . ?
C5 Ir1 C7 38.2(2) . . ?
C26 Ir1 C3 96.28(18) . . ?
C20 Ir1 C3 147.77(19) . . ?
C5 Ir1 C3 38.28(19) . . ?
C7 Ir1 C3 62.82(19) . . ?
C26 Ir1 C2 121.60(16) . . ?
C20 Ir1 C2 153.34(17) . . ?
C5 Ir1 C2 63.45(18) . . ?
C7 Ir1 C2 62.79(17) . . ?
C3 Ir1 C2 36.80(17) . . ?
C26 Ir1 C9 158.16(17) . . ?
C20 Ir1 C9 115.39(17) . . ?
C5 Ir1 C9 63.24(19) . . ?
C7 Ir1 C9 36.96(18) . . ?
C3 Ir1 C9 62.32(18) . . ?
C2 Ir1 C9 37.96(16) . . ?
C26 Ir1 Cl1 87.63(13) . . ?
C20 Ir1 Cl1 87.77(13) . . ?
C5 Ir1 Cl1 159.64(14) . . ?
C7 Ir1 Cl1 133.45(15) . . ?
C3 Ir1 Cl1 124.45(14) . . ?
C2 Ir1 Cl1 96.20(13) . . ?
C9 Ir1 Cl1 100.73(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C9 107.8(4) . . ?
C3 C2 C1 125.7(4) . . ?
C9 C2 C1 126.3(4) . . ?
C3 C2 Ir1 71.5(3) . . ?
C9 C2 Ir1 71.5(2) . . ?
C1 C2 Ir1 126.5(3) . . ?
C2 C3 C5 108.4(4) . . ?
C2 C3 C4 127.0(5) . . ?
C5 C3 C4 124.5(5) . . ?
C2 C3 Ir1 71.7(3) . . ?
C5 C3 Ir1 68.3(3) . . ?
C4 C3 Ir1 129.4(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 C3 107.5(4) . . ?
C7 C5 C6 125.0(5) . . ?
C3 C5 C6 126.1(5) . . ?
C7 C5 Ir1 73.1(3) . . ?
C3 C5 Ir1 73.5(3) . . ?
C6 C5 Ir1 129.4(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C7 C5 108.3(4) . . ?
C9 C7 C8 127.0(5) . . ?
C5 C7 C8 124.6(5) . . ?
C9 C7 Ir1 72.5(3) . . ?
C5 C7 Ir1 68.6(3) . . ?
C8 C7 Ir1 125.4(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 C2 107.7(4) . . ?
C7 C9 C10 125.7(5) . . ?
C2 C9 C10 125.6(4) . . ?
C7 C9 Ir1 70.6(3) . . ?
C2 C9 Ir1 70.5(2) . . ?
C10 C9 Ir1 133.5(4) . . ?
C11 C10 C15 118.7(6) . . ?
C11 C10 C9 122.9(5) . . ?
C15 C10 C9 118.4(6) . . ?
C10 C11 C12 119.6(8) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 121.0(10) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 120.0(8) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 121.2(9) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C10 119.6(8) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C16 C17 C18 115.6(8) . . ?
C16 C17 H17A 108.4 . . ?
C18 C17 H17A 108.4 . . ?
C16 C17 H17B 108.4 . . ?
C18 C17 H17B 108.4 . . ?
H17A C17 H17B 107.4 . . ?
C19 C18 C17 105.9(7) . . ?
C19 C18 H18A 110.6 . . ?
C17 C18 H18A 110.6 . . ?
C19 C18 H18B 110.6 . . ?
C17 C18 H18B 110.6 . . ?
H18A C18 H18B 108.7 . . ?
C18 C19 N1 114.0(5) . . ?
C18 C19 H19A 108.8 . . ?
N1 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
N1 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
N1 C20 N2 104.6(4) . . ?
N1 C20 Ir1 132.0(3) . . ?
N2 C20 Ir1 123.4(3) . . ?
C22 C21 N2 106.1(4) . . ?
C22 C21 H21 127.0 . . ?
N2 C21 H21 127.0 . . ?
C21 C22 N1 107.7(4) . . ?
C21 C22 H22 126.2 . . ?
N1 C22 H22 126.2 . . ?
N2 C23 N3 109.9(4) . . ?
N2 C23 H23A 109.7 . . ?
N3 C23 H23A 109.7 . . ?
N2 C23 H23B 109.7 . . ?
N3 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 N3 105.8(4) . . ?
C25 C24 H24 127.1 . . ?
N3 C24 H24 127.1 . . ?
C24 C25 N4 108.0(5) . . ?
C24 C25 H25 126.0 . . ?
N4 C25 H25 126.0 . . ?
N3 C26 N4 104.2(4) . . ?
N3 C26 Ir1 124.1(3) . . ?
N4 C26 Ir1 131.8(3) . . ?
N4 C27 C28 113.7(4) . . ?
N4 C27 H27A 108.8 . . ?
C28 C27 H27A 108.8 . . ?
N4 C27 H27B 108.8 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 C29 110.0(5) . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C28 113.9(6) . . ?
C30 C29 H29A 108.8 . . ?
C28 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 N1 C22 110.7(4) . . ?
C20 N1 C19 125.5(4) . . ?
C22 N1 C19 123.6(4) . . ?
C20 N2 C21 110.9(4) . . ?
C20 N2 C23 123.2(4) . . ?
C21 N2 C23 125.8(4) . . ?
C26 N3 C24 111.3(4) . . ?
C26 N3 C23 123.0(4) . . ?
C24 N3 C23 125.6(4) . . ?
C26 N4 C25 110.7(4) . . ?
C26 N4 C27 125.3(4) . . ?
C25 N4 C27 123.9(4) . . ?
F6 P1 F2 92.6(4) . . ?
F6 P1 F3 178.4(5) . . ?
F2 P1 F3 88.7(4) . . ?
F6 P1 F4 90.8(3) . . ?
F2 P1 F4 92.6(3) . . ?
F3 P1 F4 90.1(4) . . ?
F6 P1 F5 91.6(5) . . ?
F2 P1 F5 175.7(4) . . ?
F3 P1 F5 87.1(4) . . ?
F4 P1 F5 88.6(2) . . ?
F6 P1 F1 87.0(3) . . ?
F2 P1 F1 88.7(3) . . ?
F3 P1 F1 92.1(4) . . ?
F4 P1 F1 177.5(3) . . ?
F5 P1 F1 90.2(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_4A
_database_code_depnum_ccdc_archive 'CCDC 1527700'
_audit_update_record             
;
2017-03-28 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H62 Cl2 F12 Ir2 N8 P2'
_chemical_formula_weight         1616.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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'
'-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                   36.330(3)
_cell_length_b                   12.0396(11)
_cell_length_c                   13.8580(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.962(2)
_cell_angle_gamma                90.00
_cell_volume                     5907.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3256
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.32

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3168
_exptl_absorpt_coefficient_mu    4.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1770
_exptl_absorpt_correction_T_max  0.8333
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(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'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18174
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5806
_reflns_number_gt                4989
_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)+(0.0570P)²+11.1983P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5806
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.117049(5) 0.326012(17) 0.497315(13) 0.03127(10) Uani 1 1 d . . .
C1 C 0.12060(16) 0.3607(5) 0.3427(4) 0.0401(12) Uani 1 1 d . . .
C2 C 0.08193(17) 0.3510(6) 0.3451(4) 0.0445(14) Uani 1 1 d . . .
C3 C 0.07627(16) 0.2383(5) 0.3769(4) 0.0434(13) Uani 1 1 d . . .
C4 C 0.11105(18) 0.1799(5) 0.3941(4) 0.0415(13) Uani 1 1 d . . .
C5 C 0.13979(15) 0.2588(5) 0.3775(4) 0.0407(13) Uani 1 1 d . . .
C6 C 0.17960(17) 0.2300(6) 0.3747(5) 0.0554(16) Uani 1 1 d . . .
H6A H 0.1800 0.1943 0.3130 0.083 Uiso 1 1 calc R . .
H6B H 0.1899 0.1808 0.4284 0.083 Uiso 1 1 calc R . .
H6C H 0.1945 0.2966 0.3808 0.083 Uiso 1 1 calc R . .
C7 C 0.1167(2) 0.0591(5) 0.4144(5) 0.0573(17) Uani 1 1 d . . .
H7A H 0.0984 0.0330 0.4495 0.086 Uiso 1 1 calc R . .
H7B H 0.1417 0.0466 0.4537 0.086 Uiso 1 1 calc R . .
H7C H 0.1137 0.0196 0.3529 0.086 Uiso 1 1 calc R . .
C8 C 0.0389(2) 0.1910(6) 0.3813(5) 0.0628(19) Uani 1 1 d . . .
H8A H 0.0252 0.1726 0.3157 0.094 Uiso 1 1 calc R . .
H8B H 0.0249 0.2446 0.4097 0.094 Uiso 1 1 calc R . .
H8C H 0.0425 0.1252 0.4215 0.094 Uiso 1 1 calc R . .
C9 C 0.05080(18) 0.4317(6) 0.3075(5) 0.0574(17) Uani 1 1 d . . .
H9A H 0.0614 0.5032 0.2992 0.086 Uiso 1 1 calc R . .
H9B H 0.0349 0.4374 0.3542 0.086 Uiso 1 1 calc R . .
H9C H 0.0361 0.4064 0.2450 0.086 Uiso 1 1 calc R . .
C10 C 0.13855(18) 0.4590(5) 0.3056(4) 0.0502(15) Uani 1 1 d . . .
H10A H 0.1446 0.4410 0.2435 0.075 Uiso 1 1 calc R . .
H10B H 0.1613 0.4786 0.3529 0.075 Uiso 1 1 calc R . .
H10C H 0.1213 0.5206 0.2968 0.075 Uiso 1 1 calc R . .
C11 C 0.14794(14) 0.2498(4) 0.6209(4) 0.0329(11) Uani 1 1 d . . .
C12 C 0.07505(18) 0.0961(5) 0.6340(5) 0.0501(14) Uani 1 1 d . . .
H12 H 0.0660 0.1687 0.6301 0.060 Uiso 1 1 calc R . .
C13 C 0.0503(2) 0.0074(6) 0.6199(5) 0.0627(18) Uani 1 1 d . . .
H13 H 0.0245 0.0210 0.6080 0.075 Uiso 1 1 calc R . .
C14 C 0.0628(2) -0.0993(6) 0.6228(5) 0.0647(19) Uani 1 1 d . . .
H14 H 0.0456 -0.1577 0.6112 0.078 Uiso 1 1 calc R . .
C15 C 0.1008(2) -0.1206(6) 0.6429(5) 0.0624(18) Uani 1 1 d . . .
H15 H 0.1094 -0.1936 0.6465 0.075 Uiso 1 1 calc R . .
C16 C 0.12641(19) -0.0344(5) 0.6578(4) 0.0483(14) Uani 1 1 d . . .
H16 H 0.1522 -0.0490 0.6702 0.058 Uiso 1 1 calc R . .
C17 C 0.11354(16) 0.0750(5) 0.6542(4) 0.0396(12) Uani 1 1 d . . .
C18 C 0.17070(19) 0.1506(5) 0.7608(4) 0.0509(15) Uani 1 1 d . . .
H18 H 0.1725 0.0974 0.8104 0.061 Uiso 1 1 calc R . .
C19 C 0.19550(17) 0.2301(5) 0.7570(4) 0.0497(14) Uani 1 1 d . . .
H19 H 0.2179 0.2438 0.8030 0.060 Uiso 1 1 calc R . .
C20 C 0.20323(15) 0.3694(5) 0.6296(4) 0.0453(13) Uani 1 1 d . . .
H20A H 0.2263 0.3870 0.6778 0.054 Uiso 1 1 calc R . .
H20B H 0.2102 0.3381 0.5717 0.054 Uiso 1 1 calc R . .
C21 C 0.1956(2) 0.5766(6) 0.6162(5) 0.0566(17) Uani 1 1 d . . .
H21 H 0.2198 0.5969 0.6493 0.068 Uiso 1 1 calc R . .
C22 C 0.1683(2) 0.6440(6) 0.5743(5) 0.0545(16) Uani 1 1 d . . .
H22 H 0.1697 0.7211 0.5721 0.065 Uiso 1 1 calc R . .
C23 C 0.14570(14) 0.4684(5) 0.5487(4) 0.0364(11) Uani 1 1 d . . .
C24 C 0.1015(2) 0.6293(5) 0.4819(5) 0.0522(15) Uani 1 1 d . . .
C25 C 0.06910(18) 0.6134(5) 0.5134(5) 0.0543(15) Uani 1 1 d . . .
H25 H 0.0690 0.5680 0.5676 0.065 Uiso 1 1 calc R . .
C26 C 0.0362(3) 0.6652(7) 0.4645(7) 0.081(3) Uani 1 1 d . . .
H26 H 0.0135 0.6526 0.4835 0.097 Uiso 1 1 calc R . .
C27 C 0.0375(4) 0.7363(10) 0.3864(8) 0.112(4) Uani 1 1 d . . .
H27 H 0.0156 0.7720 0.3536 0.135 Uiso 1 1 calc R . .
C28 C 0.0692(4) 0.7543(10) 0.3579(7) 0.120(5) Uani 1 1 d . . .
H28 H 0.0691 0.8022 0.3052 0.144 Uiso 1 1 calc R . .
C29 C 0.1033(3) 0.7026(7) 0.4053(6) 0.085(3) Uani 1 1 d . . .
H29 H 0.1259 0.7168 0.3864 0.102 Uiso 1 1 calc R . .
Cl1 Cl 0.07041(4) 0.36447(13) 0.59306(12) 0.0502(4) Uani 1 1 d . . .
F1 F 0.2407(4) 0.6331(10) 0.4412(7) 0.234(6) Uani 1 1 d . . .
F2 F 0.2585(3) 0.4749(9) 0.5132(8) 0.245(7) Uani 1 1 d . . .
F3 F 0.29518(18) 0.4442(5) 0.4161(4) 0.118(2) Uani 1 1 d . . .
F4 F 0.27771(19) 0.6081(7) 0.3444(6) 0.157(3) Uani 1 1 d . . .
F5 F 0.2352(3) 0.4937(10) 0.3504(10) 0.263(7) Uani 1 1 d . . .
F6 F 0.3008(3) 0.5894(8) 0.4996(7) 0.232(6) Uani 1 1 d . . .
N1 N 0.13700(14) 0.5791(4) 0.5334(4) 0.0443(11) Uani 1 1 d . . .
N2 N 0.18147(12) 0.4697(4) 0.6021(3) 0.0404(10) Uani 1 1 d . . .
N3 N 0.18142(13) 0.2884(4) 0.6713(3) 0.0400(10) Uani 1 1 d . . .
N4 N 0.14146(14) 0.1611(4) 0.6768(3) 0.0397(11) Uani 1 1 d . . .
P1 P 0.26695(5) 0.53572(18) 0.42710(14) 0.0628(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C11 2.042(5) . ?
Ir1 C23 2.048(5) . ?
Ir1 C5 2.170(5) . ?
Ir1 C1 2.214(5) . ?
Ir1 C2 2.227(6) . ?
Ir1 C3 2.233(5) . ?
Ir1 C4 2.247(5) . ?
Ir1 Cl1 2.4196(14) . ?
C1 C2 1.417(8) . ?
C1 C5 1.440(8) . ?
C1 C10 1.498(8) . ?
C2 C3 1.456(9) . ?
C2 C9 1.493(9) . ?
C3 C4 1.418(9) . ?
C3 C8 1.487(9) . ?
C4 C5 1.467(8) . ?
C4 C7 1.488(8) . ?
C5 C6 1.497(8) . ?
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 N3 1.343(6) . ?
C11 N4 1.371(7) . ?
C12 C13 1.381(9) . ?
C12 C17 1.387(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.360(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(8) . ?
C16 H16 0.9300 . ?
C17 N4 1.435(7) . ?
C18 C19 1.324(9) . ?
C18 N4 1.395(8) . ?
C18 H18 0.9300 . ?
C19 N3 1.376(7) . ?
C19 H19 0.9300 . ?
C20 N2 1.447(8) . ?
C20 N3 1.455(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.311(10) . ?
C21 N2 1.383(8) . ?
C21 H21 0.9300 . ?
C22 N1 1.392(8) . ?
C22 H22 0.9300 . ?
C23 N2 1.343(7) . ?
C23 N1 1.375(7) . ?
C24 C25 1.358(9) . ?
C24 C29 1.393(10) . ?
C24 N1 1.458(9) . ?
C25 C26 1.384(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(15) . ?
C26 H26 0.9300 . ?
C27 C28 1.316(17) . ?
C27 H27 0.9300 . ?
C28 C29 1.411(15) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
F1 P1 1.550(7) . ?
F2 P1 1.489(6) . ?
F3 P1 1.536(5) . ?
F4 P1 1.557(6) . ?
F5 P1 1.470(8) . ?
F6 P1 1.545(9) . ?

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
C11 Ir1 C23 86.8(2) . . ?
C11 Ir1 C5 104.0(2) . . ?
C23 Ir1 C5 109.1(2) . . ?
C11 Ir1 C1 139.1(2) . . ?
C23 Ir1 C1 92.5(2) . . ?
C5 Ir1 C1 38.3(2) . . ?
C11 Ir1 C2 160.9(2) . . ?
C23 Ir1 C2 110.8(2) . . ?
C5 Ir1 C2 64.0(2) . . ?
C1 Ir1 C2 37.2(2) . . ?
C11 Ir1 C3 124.2(2) . . ?
C23 Ir1 C3 148.8(2) . . ?
C5 Ir1 C3 63.5(2) . . ?
C1 Ir1 C3 62.5(2) . . ?
C2 Ir1 C3 38.1(2) . . ?
C11 Ir1 C4 98.0(2) . . ?
C23 Ir1 C4 147.7(2) . . ?
C5 Ir1 C4 38.7(2) . . ?
C1 Ir1 C4 63.3(2) . . ?
C2 Ir1 C4 63.2(2) . . ?
C3 Ir1 C4 36.9(2) . . ?
C11 Ir1 Cl1 86.95(14) . . ?
C23 Ir1 Cl1 90.74(14) . . ?
C5 Ir1 Cl1 157.59(15) . . ?
C1 Ir1 Cl1 133.97(15) . . ?
C2 Ir1 Cl1 99.81(16) . . ?
C3 Ir1 Cl1 94.11(15) . . ?
C4 Ir1 Cl1 121.27(17) . . ?
C2 C1 C5 109.3(5) . . ?
C2 C1 C10 125.7(6) . . ?
C5 C1 C10 125.0(5) . . ?
C2 C1 Ir1 71.9(3) . . ?
C5 C1 Ir1 69.2(3) . . ?
C10 C1 Ir1 127.3(4) . . ?
C1 C2 C3 107.0(5) . . ?
C1 C2 C9 128.0(6) . . ?
C3 C2 C9 124.4(5) . . ?
C1 C2 Ir1 70.9(3) . . ?
C3 C2 Ir1 71.2(3) . . ?
C9 C2 Ir1 130.3(4) . . ?
C4 C3 C2 109.4(5) . . ?
C4 C3 C8 126.2(6) . . ?
C2 C3 C8 124.2(6) . . ?
C4 C3 Ir1 72.0(3) . . ?
C2 C3 Ir1 70.7(3) . . ?
C8 C3 Ir1 127.5(4) . . ?
C3 C4 C5 106.9(5) . . ?
C3 C4 C7 126.6(6) . . ?
C5 C4 C7 126.1(6) . . ?
C3 C4 Ir1 71.0(3) . . ?
C5 C4 Ir1 67.8(3) . . ?
C7 C4 Ir1 131.0(4) . . ?
C1 C5 C4 107.2(5) . . ?
C1 C5 C6 125.9(5) . . ?
C4 C5 C6 125.5(6) . . ?
C1 C5 Ir1 72.5(3) . . ?
C4 C5 Ir1 73.5(3) . . ?
C6 C5 Ir1 130.0(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
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 . . ?
N3 C11 N4 103.1(4) . . ?
N3 C11 Ir1 123.0(4) . . ?
N4 C11 Ir1 133.8(4) . . ?
C13 C12 C17 118.8(6) . . ?
C13 C12 H12 120.6 . . ?
C17 C12 H12 120.6 . . ?
C14 C13 C12 121.7(7) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 119.8(7) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.3(7) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.8(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 119.7(5) . . ?
C12 C17 N4 122.9(5) . . ?
C16 C17 N4 117.3(5) . . ?
C19 C18 N4 107.4(5) . . ?
C19 C18 H18 126.3 . . ?
N4 C18 H18 126.3 . . ?
C18 C19 N3 106.2(5) . . ?
C18 C19 H19 126.9 . . ?
N3 C19 H19 126.9 . . ?
N2 C20 N3 110.5(5) . . ?
N2 C20 H20A 109.6 . . ?
N3 C20 H20A 109.6 . . ?
N2 C20 H20B 109.6 . . ?
N3 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 N2 107.1(6) . . ?
C22 C21 H21 126.4 . . ?
N2 C21 H21 126.4 . . ?
C21 C22 N1 107.4(6) . . ?
C21 C22 H22 126.3 . . ?
N1 C22 H22 126.3 . . ?
N2 C23 N1 103.5(5) . . ?
N2 C23 Ir1 123.7(4) . . ?
N1 C23 Ir1 132.5(4) . . ?
C25 C24 C29 121.8(7) . . ?
C25 C24 N1 121.3(6) . . ?
C29 C24 N1 116.6(7) . . ?
C24 C25 C26 119.7(8) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 118.8(10) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 121.4(9) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 121.6(10) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C24 C29 C28 116.5(10) . . ?
C24 C29 H29 121.7 . . ?
C28 C29 H29 121.7 . . ?
C23 N1 C22 110.1(5) . . ?
C23 N1 C24 128.7(5) . . ?
C22 N1 C24 121.2(6) . . ?
C23 N2 C21 111.8(5) . . ?
C23 N2 C20 122.6(5) . . ?
C21 N2 C20 125.2(5) . . ?
C11 N3 C19 113.0(5) . . ?
C11 N3 C20 122.4(5) . . ?
C19 N3 C20 123.7(5) . . ?
C11 N4 C18 110.3(5) . . ?
C11 N4 C17 129.9(5) . . ?
C18 N4 C17 119.1(5) . . ?
F5 P1 F2 98.1(8) . . ?
F5 P1 F3 96.6(7) . . ?
F2 P1 F3 89.4(4) . . ?
F5 P1 F6 173.9(7) . . ?
F2 P1 F6 87.8(7) . . ?
F3 P1 F6 85.0(5) . . ?
F5 P1 F1 87.0(7) . . ?
F2 P1 F1 91.6(4) . . ?
F3 P1 F1 176.2(7) . . ?
F6 P1 F1 91.4(7) . . ?
F5 P1 F4 86.9(6) . . ?
F2 P1 F4 174.4(7) . . ?
F3 P1 F4 92.6(4) . . ?
F6 P1 F4 87.1(6) . . ?
F1 P1 F4 86.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.459
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.197

