# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1841367'
_audit_update_record             
;
2018-05-04 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H43 Cl F6 Ir O P3'
_chemical_formula_weight         986.31

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'
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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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'
'-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                   19.6096(11)
_cell_length_b                   17.4627(10)
_cell_length_c                   23.4976(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8046.4(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9536
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.60

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3920
_exptl_absorpt_coefficient_mu    3.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3445
_exptl_absorpt_correction_T_max  0.5663
_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       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49519
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7901
_reflns_number_gt                6438
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0319P)²+45.2843P] 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         7901
_refine_ls_number_parameters     484
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.143
_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 0.201403(12) 0.760886(14) 0.493288(10) 0.03212(9) Uani 1 1 d . . .
C1 C 0.1717(4) 0.8789(4) 0.4702(4) 0.0510(19) Uani 1 1 d . . .
C2 C 0.1514(4) 0.8651(4) 0.5286(3) 0.0471(18) Uani 1 1 d . . .
C3 C 0.1041(3) 0.8029(4) 0.5306(3) 0.0491(19) Uani 1 1 d . . .
C4 C 0.0906(4) 0.7812(5) 0.4724(4) 0.053(2) Uani 1 1 d . . .
C5 C 0.1316(4) 0.8273(4) 0.4355(3) 0.0488(18) Uani 1 1 d . . .
C6 C 0.2120(5) 0.9459(5) 0.4477(5) 0.081(3) Uani 1 1 d . . .
H6A H 0.1813 0.9847 0.4343 0.122 Uiso 1 1 calc R . .
H6B H 0.2405 0.9292 0.4168 0.122 Uiso 1 1 calc R . .
H6C H 0.2400 0.9664 0.4775 0.122 Uiso 1 1 calc R . .
C7 C 0.1716(5) 0.9147(5) 0.5784(4) 0.065(2) Uani 1 1 d . . .
H7A H 0.1440 0.9601 0.5788 0.098 Uiso 1 1 calc R . .
H7B H 0.2188 0.9287 0.5749 0.098 Uiso 1 1 calc R . .
H7C H 0.1650 0.8868 0.6132 0.098 Uiso 1 1 calc R . .
C8 C 0.0702(4) 0.7721(5) 0.5813(4) 0.065(2) Uani 1 1 d . . .
H8A H 0.0959 0.7856 0.6146 0.097 Uiso 1 1 calc R . .
H8B H 0.0672 0.7174 0.5783 0.097 Uiso 1 1 calc R . .
H8C H 0.0251 0.7933 0.5841 0.097 Uiso 1 1 calc R . .
C9 C 0.0397(4) 0.7221(6) 0.4542(4) 0.072(3) Uani 1 1 d . . .
H9A H 0.0367 0.7214 0.4135 0.108 Uiso 1 1 calc R . .
H9B H -0.0041 0.7344 0.4700 0.108 Uiso 1 1 calc R . .
H9C H 0.0539 0.6727 0.4676 0.108 Uiso 1 1 calc R . .
C10 C 0.1279(5) 0.8298(6) 0.3722(4) 0.079(3) Uani 1 1 d . . .
H10A H 0.1012 0.7874 0.3587 0.119 Uiso 1 1 calc R . .
H10B H 0.1730 0.8267 0.3566 0.119 Uiso 1 1 calc R . .
H10C H 0.1069 0.8769 0.3604 0.119 Uiso 1 1 calc R . .
C11 C 0.2501(4) 0.6947(4) 0.6264(3) 0.0423(16) Uani 1 1 d . . .
C12 C 0.2442(4) 0.6154(5) 0.6308(3) 0.053(2) Uani 1 1 d . . .
H12 H 0.2604 0.5845 0.6015 0.063 Uiso 1 1 calc R . .
C13 C 0.2154(6) 0.5825(6) 0.6772(4) 0.080(3) Uani 1 1 d . . .
H13 H 0.2137 0.5295 0.6801 0.096 Uiso 1 1 calc R . .
C14 C 0.1883(6) 0.6275(7) 0.7203(4) 0.085(3) Uani 1 1 d . . .
H14 H 0.1671 0.6049 0.7515 0.102 Uiso 1 1 calc R . .
C15 C 0.1933(5) 0.7062(7) 0.7162(4) 0.074(3) Uani 1 1 d . . .
H15 H 0.1754 0.7371 0.7448 0.089 Uiso 1 1 calc R . .
C16 C 0.2244(4) 0.7384(5) 0.6703(3) 0.057(2) Uani 1 1 d . . .
H16 H 0.2285 0.7914 0.6685 0.068 Uiso 1 1 calc R . .
C17 C 0.3338(4) 0.8200(4) 0.5868(3) 0.0434(17) Uani 1 1 d . . .
C18 C 0.3403(4) 0.8844(4) 0.5533(4) 0.0527(19) Uani 1 1 d . . .
H18 H 0.3162 0.8878 0.5193 0.063 Uiso 1 1 calc R . .
C19 C 0.3823(5) 0.9440(5) 0.5698(5) 0.077(3) Uani 1 1 d . . .
H19 H 0.3863 0.9872 0.5469 0.093 Uiso 1 1 calc R . .
C20 C 0.4179(5) 0.9397(7) 0.6195(5) 0.088(3) Uani 1 1 d . . .
H20 H 0.4450 0.9805 0.6311 0.106 Uiso 1 1 calc R . .
C21 C 0.4133(5) 0.8735(6) 0.6530(4) 0.076(3) Uani 1 1 d . . .
H21 H 0.4389 0.8692 0.6861 0.091 Uiso 1 1 calc R . .
C22 C 0.3710(4) 0.8154(5) 0.6367(3) 0.057(2) Uani 1 1 d . . .
H22 H 0.3671 0.7721 0.6595 0.069 Uiso 1 1 calc R . .
C23 C 0.3460(3) 0.6746(4) 0.5315(3) 0.0340(14) Uani 1 1 d . . .
C24 C 0.3939(4) 0.6385(4) 0.5656(3) 0.0496(19) Uani 1 1 d . . .
H24 H 0.3919 0.6432 0.6050 0.060 Uiso 1 1 calc R . .
C25 C 0.4449(4) 0.5953(4) 0.5404(3) 0.0509(19) Uani 1 1 d . . .
H25 H 0.4773 0.5708 0.5628 0.061 Uiso 1 1 calc R . .
C26 C 0.4473(4) 0.5886(4) 0.4823(3) 0.053(2) Uani 1 1 d . . .
H26 H 0.4819 0.5599 0.4655 0.064 Uiso 1 1 calc R . .
C27 C 0.3992(4) 0.6239(4) 0.4486(3) 0.0439(17) Uani 1 1 d . . .
H27 H 0.4010 0.6177 0.4093 0.053 Uiso 1 1 calc R . .
C28 C 0.3481(3) 0.6687(4) 0.4726(3) 0.0332(14) Uani 1 1 d . . .
C29 C 0.3377(3) 0.7977(4) 0.3985(3) 0.0403(16) Uani 1 1 d . . .
C30 C 0.3191(4) 0.8285(5) 0.3467(4) 0.064(2) Uani 1 1 d . . .
H30 H 0.2820 0.8088 0.3269 0.077 Uiso 1 1 calc R . .
C31 C 0.3566(6) 0.8896(6) 0.3240(5) 0.091(4) Uani 1 1 d . . .
H31 H 0.3436 0.9117 0.2897 0.109 Uiso 1 1 calc R . .
C32 C 0.4134(6) 0.9171(7) 0.3530(6) 0.107(4) Uani 1 1 d . . .
H32 H 0.4396 0.9559 0.3370 0.128 Uiso 1 1 calc R . .
C33 C 0.4306(5) 0.8880(6) 0.4037(5) 0.090(4) Uani 1 1 d . . .
H33 H 0.4678 0.9077 0.4234 0.108 Uiso 1 1 calc R . .
C34 C 0.3927(4) 0.8279(5) 0.4269(4) 0.055(2) Uani 1 1 d . . .
H34 H 0.4049 0.8080 0.4622 0.066 Uiso 1 1 calc R . .
C35 C 0.2594(4) 0.6647(4) 0.3702(3) 0.0388(16) Uani 1 1 d . . .
C36 C 0.3043(4) 0.6467(5) 0.3276(3) 0.056(2) Uani 1 1 d . . .
H36 H 0.3494 0.6626 0.3302 0.067 Uiso 1 1 calc R . .
C37 C 0.2830(5) 0.6051(6) 0.2805(4) 0.072(3) Uani 1 1 d . . .
H37 H 0.3140 0.5923 0.2522 0.087 Uiso 1 1 calc R . .
C38 C 0.2175(5) 0.5834(6) 0.2760(4) 0.069(3) Uani 1 1 d . . .
H38 H 0.2035 0.5557 0.2443 0.083 Uiso 1 1 calc R . .
C39 C 0.1712(5) 0.6015(6) 0.3175(4) 0.072(3) Uani 1 1 d . . .
H39 H 0.1260 0.5863 0.3139 0.087 Uiso 1 1 calc R . .
C40 C 0.1923(4) 0.6429(5) 0.3649(3) 0.0517(19) Uani 1 1 d . . .
H40 H 0.1610 0.6560 0.3930 0.062 Uiso 1 1 calc R . .
Cl1 Cl 0.17820(10) 0.62721(10) 0.50576(8) 0.0485(4) Uani 1 1 d . . .
F1 F 0.5427(5) 0.4078(6) 0.7020(4) 0.163(4) Uani 1 1 d . . .
F2 F 0.5443(8) 0.5278(9) 0.7197(11) 0.355(11) Uani 1 1 d . . .
F3 F 0.5198(13) 0.4901(11) 0.6397(5) 0.400(16) Uani 1 1 d . . .
F4 F 0.4527(9) 0.4290(11) 0.6653(11) 0.421(17) Uani 1 1 d . . .
F5 F 0.4717(6) 0.4621(7) 0.7542(4) 0.206(5) Uani 1 1 d . . .
F6 F 0.4453(8) 0.5417(8) 0.6893(5) 0.265(8) Uani 1 1 d . . .
P1 P 0.28567(8) 0.72265(9) 0.43165(7) 0.0300(3) Uani 1 1 d . . .
P2 P 0.28213(8) 0.73992(10) 0.56192(7) 0.0326(4) Uani 1 1 d . . .
P3 P 0.49605(14) 0.47860(14) 0.69641(9) 0.0620(6) Uani 1 1 d . . .
C41 C 0.4726(14) 0.2588(16) 0.7558(12) 0.34(3) Uani 1 1 d DU . .
H41A H 0.4444 0.2641 0.7890 0.408 Uiso 1 1 calc R . .
H41B H 0.4466 0.2357 0.7257 0.408 Uiso 1 1 calc R . .
H41C H 0.4882 0.3084 0.7439 0.408 Uiso 1 1 calc R . .
O1 O 0.5291(14) 0.2121(12) 0.7688(19) 0.43(2) Uani 1 1 d DU . .
H1 H 0.5203 0.1675 0.7607 0.514 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.209(7) . ?
Ir1 C3 2.225(7) . ?
Ir1 C2 2.228(7) . ?
Ir1 C5 2.250(7) . ?
Ir1 C4 2.256(7) . ?
Ir1 P2 2.2892(17) . ?
Ir1 P1 2.2967(16) . ?
Ir1 Cl1 2.3962(17) . ?
C1 C5 1.448(11) . ?
C1 C2 1.452(11) . ?
C1 C6 1.507(12) . ?
C2 C3 1.429(10) . ?
C2 C7 1.508(11) . ?
C3 C4 1.445(11) . ?
C3 C8 1.466(11) . ?
C4 C5 1.431(11) . ?
C4 C9 1.497(11) . ?
C5 C10 1.490(11) . ?
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 C16 1.379(10) . ?
C11 C12 1.393(10) . ?
C11 P2 1.820(7) . ?
C12 C13 1.355(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.362(12) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.378(11) . ?
C17 C22 1.384(10) . ?
C17 P2 1.823(7) . ?
C18 C19 1.383(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.362(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.402(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(12) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.387(9) . ?
C23 C28 1.389(9) . ?
C23 P2 1.839(7) . ?
C24 C25 1.385(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.370(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.391(9) . ?
C27 H27 0.9300 . ?
C28 P1 1.820(6) . ?
C29 C34 1.375(10) . ?
C29 C30 1.380(10) . ?
C29 P1 1.833(7) . ?
C30 C31 1.401(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(15) . ?
C31 H31 0.9300 . ?
C32 C33 1.338(15) . ?
C32 H32 0.9300 . ?
C33 C34 1.397(11) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.370(10) . ?
C35 C40 1.376(10) . ?
C35 P1 1.836(7) . ?
C36 C37 1.387(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.343(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.368(13) . ?
C38 H38 0.9300 . ?
C39 C40 1.391(11) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
F1 P3 1.543(8) . ?
F2 P3 1.391(12) . ?
F3 P3 1.425(10) . ?
F4 P3 1.417(10) . ?
F5 P3 1.468(8) . ?
F6 P3 1.494(8) . ?
C41 O1 1.409(10) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
O1 H1 0.8200 . ?

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
C1 Ir1 C3 64.1(3) . . ?
C1 Ir1 C2 38.2(3) . . ?
C3 Ir1 C2 37.4(3) . . ?
C1 Ir1 C5 37.9(3) . . ?
C3 Ir1 C5 63.0(3) . . ?
C2 Ir1 C5 62.4(3) . . ?
C1 Ir1 C4 63.0(3) . . ?
C3 Ir1 C4 37.6(3) . . ?
C2 Ir1 C4 61.9(3) . . ?
C5 Ir1 C4 37.0(3) . . ?
C1 Ir1 P2 120.3(2) . . ?
C3 Ir1 P2 111.6(2) . . ?
C2 Ir1 P2 99.9(2) . . ?
C5 Ir1 P2 158.2(2) . . ?
C4 Ir1 P2 147.7(2) . . ?
C1 Ir1 P1 107.8(2) . . ?
C3 Ir1 P1 164.1(2) . . ?
C2 Ir1 P1 142.1(2) . . ?
C5 Ir1 P1 101.9(2) . . ?
C4 Ir1 P1 127.0(2) . . ?
P2 Ir1 P1 84.27(6) . . ?
C1 Ir1 Cl1 152.7(2) . . ?
C3 Ir1 Cl1 96.3(2) . . ?
C2 Ir1 Cl1 131.8(2) . . ?
C5 Ir1 Cl1 117.4(2) . . ?
C4 Ir1 Cl1 89.8(2) . . ?
P2 Ir1 Cl1 83.65(6) . . ?
P1 Ir1 Cl1 86.01(6) . . ?
C5 C1 C2 106.3(7) . . ?
C5 C1 C6 124.8(8) . . ?
C2 C1 C6 127.2(8) . . ?
C5 C1 Ir1 72.6(4) . . ?
C2 C1 Ir1 71.6(4) . . ?
C6 C1 Ir1 132.2(6) . . ?
C3 C2 C1 109.6(7) . . ?
C3 C2 C7 125.6(8) . . ?
C1 C2 C7 124.5(7) . . ?
C3 C2 Ir1 71.1(4) . . ?
C1 C2 Ir1 70.2(4) . . ?
C7 C2 Ir1 129.9(5) . . ?
C2 C3 C4 106.7(7) . . ?
C2 C3 C8 126.8(8) . . ?
C4 C3 C8 126.2(7) . . ?
C2 C3 Ir1 71.4(4) . . ?
C4 C3 Ir1 72.4(4) . . ?
C8 C3 Ir1 126.1(6) . . ?
C5 C4 C3 108.9(7) . . ?
C5 C4 C9 126.2(8) . . ?
C3 C4 C9 124.9(8) . . ?
C5 C4 Ir1 71.3(4) . . ?
C3 C4 Ir1 70.0(4) . . ?
C9 C4 Ir1 126.6(6) . . ?
C4 C5 C1 108.3(7) . . ?
C4 C5 C10 126.4(8) . . ?
C1 C5 C10 124.8(8) . . ?
C4 C5 Ir1 71.7(4) . . ?
C1 C5 Ir1 69.5(4) . . ?
C10 C5 Ir1 130.4(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 117.7(7) . . ?
C16 C11 P2 120.5(6) . . ?
C12 C11 P2 121.5(6) . . ?
C13 C12 C11 121.1(8) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 120.5(9) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.1(9) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 119.9(9) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 121.8(9) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
C18 C17 C22 118.9(7) . . ?
C18 C17 P2 119.6(6) . . ?
C22 C17 P2 121.3(6) . . ?
C17 C18 C19 120.7(8) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 120.2(10) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.6(9) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 119.6(9) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C17 121.0(9) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
C24 C23 C28 121.5(6) . . ?
C24 C23 P2 121.3(5) . . ?
C28 C23 P2 117.0(5) . . ?
C25 C24 C23 119.3(7) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 C24 119.9(7) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.7(7) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C28 120.8(7) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 117.9(6) . . ?
C23 C28 P1 117.9(5) . . ?
C27 C28 P1 124.2(5) . . ?
C34 C29 C30 119.0(7) . . ?
C34 C29 P1 120.3(6) . . ?
C30 C29 P1 120.4(6) . . ?
C29 C30 C31 119.6(9) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 119.8(9) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 120.5(9) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.9(10) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C33 121.1(8) . . ?
C29 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C36 C35 C40 118.9(7) . . ?
C36 C35 P1 121.4(6) . . ?
C40 C35 P1 119.5(5) . . ?
C35 C36 C37 120.7(8) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 119.9(9) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.9(8) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C40 119.5(9) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C35 C40 C39 120.1(8) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C28 P1 C29 102.7(3) . . ?
C28 P1 C35 108.5(3) . . ?
C29 P1 C35 102.5(3) . . ?
C28 P1 Ir1 107.5(2) . . ?
C29 P1 Ir1 117.4(2) . . ?
C35 P1 Ir1 117.0(2) . . ?
C11 P2 C17 105.0(3) . . ?
C11 P2 C23 106.8(3) . . ?
C17 P2 C23 102.8(3) . . ?
C11 P2 Ir1 114.6(2) . . ?
C17 P2 Ir1 119.2(2) . . ?
C23 P2 Ir1 107.2(2) . . ?
F2 P3 F4 171.6(15) . . ?
F2 P3 F3 93.4(14) . . ?
F4 P3 F3 78.4(13) . . ?
F2 P3 F5 88.8(11) . . ?
F4 P3 F5 99.3(13) . . ?
F3 P3 F5 176.7(9) . . ?
F2 P3 F6 92.4(10) . . ?
F4 P3 F6 89.6(9) . . ?
F3 P3 F6 90.5(7) . . ?
F5 P3 F6 91.9(7) . . ?
F2 P3 F1 93.4(9) . . ?
F4 P3 F1 84.8(8) . . ?
F3 P3 F1 89.9(6) . . ?
F5 P3 F1 87.5(5) . . ?
F6 P3 F1 174.2(8) . . ?
O1 C41 H41A 109.5 . . ?
O1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 O1 H1 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.912
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1841368'
_audit_update_record             
;
2018-05-04 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H47 Cl F6 Ir P3'
_chemical_formula_weight         1142.49

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'
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   'P 21/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                   16.0389(9)
_cell_length_b                   15.8195(9)
_cell_length_c                   19.3415(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.8390(10)
_cell_angle_gamma                90.00
_cell_volume                     4697.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9225
_cell_measurement_theta_min      1.69
_cell_measurement_theta_max      26.00

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280
_exptl_absorpt_coefficient_mu    3.064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_T_max  0.885
_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  '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            29757
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9225
_reflns_number_gt                7879
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0347P)²+0.5198P] 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_number_reflns         9225
_refine_ls_number_parameters     599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.240918(7) 0.391906(7) 0.120187(6) 0.02457(5) Uani 1 1 d . . .
Cl1 Cl 0.28929(5) 0.39154(5) 0.01369(4) 0.03563(17) Uani 1 1 d . . .
P5 P 0.36227(5) 0.47254(5) 0.17164(4) 0.02750(16) Uani 1 1 d . . .
P1 P 0.33294(5) 0.28146(5) 0.16492(4) 0.02945(17) Uani 1 1 d . . .
C1 C 0.11578(18) 0.45382(19) 0.05620(16) 0.0317(7) Uani 1 1 d . . .
C2 C 0.2833(2) 0.1810(2) 0.12873(19) 0.0386(7) Uani 1 1 d . . .
C3 C 0.3670(2) 0.26409(19) 0.26230(16) 0.0337(7) Uani 1 1 d . . .
C4 C 0.43464(19) 0.28447(19) 0.13980(16) 0.0323(7) Uani 1 1 d . . .
C5 C 0.1357(2) 0.5718(2) 0.15240(19) 0.0448(8) Uani 1 1 d . . .
H5A H 0.1513 0.6080 0.1183 0.067 Uiso 1 1 calc R . .
H5B H 0.1780 0.5774 0.1988 0.067 Uiso 1 1 calc R . .
H5C H 0.0793 0.5876 0.1560 0.067 Uiso 1 1 calc R . .
C6 C 0.0875(2) 0.3109(2) -0.07219(17) 0.0392(7) Uani 1 1 d . . .
H6 H 0.1310 0.3482 -0.0754 0.047 Uiso 1 1 calc R . .
C7 C 0.5872(2) 0.2678(2) 0.09826(19) 0.0482(9) Uani 1 1 d . . .
H7 H 0.6379 0.2620 0.0846 0.058 Uiso 1 1 calc R . .
C8 C 0.1047(2) 0.5079(2) -0.00937(17) 0.0405(8) Uani 1 1 d . . .
H8A H 0.0992 0.5660 0.0029 0.061 Uiso 1 1 calc R . .
H8B H 0.0533 0.4907 -0.0462 0.061 Uiso 1 1 calc R . .
H8C H 0.1546 0.5016 -0.0269 0.061 Uiso 1 1 calc R . .
C9 C 0.0933(2) 0.2522(2) 0.15446(17) 0.0430(8) Uani 1 1 d . . .
H9A H 0.0343 0.2509 0.1567 0.065 Uiso 1 1 calc R . .
H9B H 0.1323 0.2420 0.2017 0.065 Uiso 1 1 calc R . .
H9C H 0.1011 0.2093 0.1218 0.065 Uiso 1 1 calc R . .
C10 C 0.45298(18) 0.44610(19) 0.13667(16) 0.0327(7) Uani 1 1 d . . .
C11 C 0.4140(2) 0.46798(18) 0.26876(16) 0.0328(7) Uani 1 1 d . . .
C12 C 0.3082(2) 0.6094(2) 0.07964(19) 0.0418(8) Uani 1 1 d . . .
H12 H 0.3039 0.5706 0.0427 0.050 Uiso 1 1 calc R . .
C13 C 0.5757(2) 0.4990(3) 0.1001(2) 0.0619(11) Uani 1 1 d . . .
H13 H 0.6065 0.5450 0.0901 0.074 Uiso 1 1 calc R . .
C14 C 0.06164(19) 0.3085(2) -0.00887(16) 0.0338(7) Uani 1 1 d . . .
C15 C 0.47892(19) 0.3601(2) 0.12877(16) 0.0319(7) Uani 1 1 d . . .
C16 C 0.13337(18) 0.48233(19) 0.12763(16) 0.0333(7) Uani 1 1 d . . .
C17 C 0.5040(2) 0.4681(2) 0.29728(19) 0.0471(9) Uani 1 1 d . . .
H17 H 0.5388 0.4737 0.2666 0.057 Uiso 1 1 calc R . .
C18 C 0.33950(19) 0.58397(18) 0.15160(17) 0.0320(7) Uani 1 1 d . . .
C19 C 0.0489(2) 0.2582(2) -0.13007(17) 0.0414(8) Uani 1 1 d . . .
H19 H 0.0661 0.2617 -0.1719 0.050 Uiso 1 1 calc R . .
C20 C 0.10068(18) 0.3618(2) 0.05583(16) 0.0308(6) Uani 1 1 d . . .
C21 C 0.5563(2) 0.3492(2) 0.10705(18) 0.0409(8) Uani 1 1 d . . .
C22 C -0.0062(2) 0.2545(2) -0.00798(17) 0.0410(8) Uani 1 1 d . . .
H22 H -0.0276 0.2545 0.0319 0.049 Uiso 1 1 calc R . .
C23 C 0.5445(2) 0.1982(2) 0.10925(19) 0.0451(8) Uani 1 1 d . . .
H23 H 0.5658 0.1448 0.1035 0.054 Uiso 1 1 calc R . .
C24 C 0.3037(2) 0.2560(2) 0.29818(18) 0.0482(9) Uani 1 1 d . . .
H24 H 0.2453 0.2622 0.2723 0.058 Uiso 1 1 calc R . .
C25 C 0.3640(2) 0.4631(2) 0.31600(18) 0.0446(8) Uani 1 1 d . . .
H25 H 0.3036 0.4649 0.2982 0.054 Uiso 1 1 calc R . .
C26 C 0.4741(2) 0.2422(2) 0.37677(19) 0.0511(9) Uani 1 1 d . . .
H26 H 0.5324 0.2389 0.4038 0.061 Uiso 1 1 calc R . .
C27 C 0.4106(3) 0.2320(2) 0.41037(19) 0.0509(9) Uani 1 1 d . . .
H27 H 0.4253 0.2204 0.4596 0.061 Uiso 1 1 calc R . .
C28 C 0.3186(2) 0.7256(2) 0.1884(2) 0.0552(10) Uani 1 1 d . . .
H28 H 0.3216 0.7649 0.2248 0.066 Uiso 1 1 calc R . .
C29 C 0.4532(2) 0.2572(2) 0.30333(18) 0.0408(8) Uani 1 1 d . . .
H29 H 0.4973 0.2628 0.2813 0.049 Uiso 1 1 calc R . .
C30 C 0.11212(18) 0.3371(2) 0.12820(16) 0.0324(7) Uani 1 1 d . . .
C31 C 0.5007(2) 0.5117(2) 0.1218(2) 0.0450(8) Uani 1 1 d . . .
H31 H 0.4826 0.5667 0.1263 0.054 Uiso 1 1 calc R . .
C32 C -0.0151(2) 0.2005(2) -0.12646(17) 0.0391(8) Uani 1 1 d . . .
C33 C 0.3251(2) 0.2392(2) 0.37067(19) 0.0529(9) Uani 1 1 d . . .
H33 H 0.2813 0.2326 0.3930 0.063 Uiso 1 1 calc R . .
C34 C 0.4030(3) 0.4556(2) 0.3898(2) 0.0588(10) Uani 1 1 d . . .
H34 H 0.3689 0.4529 0.4213 0.071 Uiso 1 1 calc R . .
C35 C -0.0522(2) 0.1389(2) -0.18548(18) 0.0418(8) Uani 1 1 d . . .
C36 C 0.2834(2) 0.6922(2) 0.0635(2) 0.0537(10) Uani 1 1 d . . .
H36 H 0.2631 0.7093 0.0155 0.064 Uiso 1 1 calc R . .
C37 C -0.0424(2) 0.2010(2) -0.06468(18) 0.0463(9) Uani 1 1 d . . .
H37 H -0.0864 0.1643 -0.0616 0.056 Uiso 1 1 calc R . .
C38 C 0.2887(2) 0.7498(2) 0.1178(2) 0.0612(11) Uani 1 1 d . . .
H38 H 0.2717 0.8055 0.1064 0.073 Uiso 1 1 calc R . .
C39 C 0.4921(3) 0.4522(2) 0.4162(2) 0.0601(11) Uani 1 1 d . . .
H39 H 0.5182 0.4444 0.4654 0.072 Uiso 1 1 calc R . .
C40 C 0.6031(3) 0.4200(3) 0.0939(2) 0.0582(11) Uani 1 1 d . . .
H40 H 0.6538 0.4117 0.0806 0.070 Uiso 1 1 calc R . .
C41 C -0.0920(3) 0.1649(3) -0.2553(2) 0.0638(11) Uani 1 1 d . . .
H41 H -0.0967 0.2222 -0.2663 0.077 Uiso 1 1 calc R . .
C42 C -0.0450(2) 0.0533(2) -0.1713(2) 0.0543(10) Uani 1 1 d . . .
H42 H -0.0178 0.0346 -0.1246 0.065 Uiso 1 1 calc R . .
C43 C 0.3448(2) 0.6427(2) 0.20622(19) 0.0410(8) Uani 1 1 d . . .
H43 H 0.3657 0.6265 0.2544 0.049 Uiso 1 1 calc R . .
C44 C 0.5423(3) 0.4601(3) 0.3707(2) 0.0606(11) Uani 1 1 d . . .
H44 H 0.6027 0.4600 0.3891 0.073 Uiso 1 1 calc R . .
C45 C 0.4676(2) 0.2068(2) 0.12945(17) 0.0406(8) Uani 1 1 d . . .
H45 H 0.4380 0.1583 0.1361 0.049 Uiso 1 1 calc R . .
C80 C 0.2020(3) 0.0328(3) 0.0694(3) 0.0835(16) Uani 1 1 d . . .
H80 H 0.1738 -0.0166 0.0494 0.100 Uiso 1 1 calc R . .
C81 C -0.1183(3) 0.0216(3) -0.2937(3) 0.0784(14) Uani 1 1 d . . .
H81 H -0.1418 -0.0177 -0.3299 0.094 Uiso 1 1 calc R . .
C82 C 0.2420(3) 0.0368(3) 0.1417(3) 0.0767(14) Uani 1 1 d . . .
H82 H 0.2416 -0.0098 0.1709 0.092 Uiso 1 1 calc R . .
C83 C -0.1251(4) 0.1056(3) -0.3091(3) 0.0830(16) Uani 1 1 d . . .
H83 H -0.1521 0.1234 -0.3561 0.100 Uiso 1 1 calc R . .
C84 C -0.0777(3) -0.0053(3) -0.2257(2) 0.0651(11) Uani 1 1 d . . .
H84 H -0.0717 -0.0628 -0.2156 0.078 Uiso 1 1 calc R . .
C85 C 0.2029(3) 0.1009(3) 0.0257(3) 0.0776(15) Uani 1 1 d . . .
H85 H 0.1765 0.0971 -0.0238 0.093 Uiso 1 1 calc R . .
C86 C 0.2434(2) 0.1756(2) 0.0554(2) 0.0533(9) Uani 1 1 d . . .
H86 H 0.2436 0.2219 0.0258 0.064 Uiso 1 1 calc R . .
C87 C 0.2832(3) 0.11047(19) 0.1712(3) 0.0539(10) Uani 1 1 d . . .
H87 H 0.3114 0.1129 0.2205 0.065 Uiso 1 1 calc R . .
C88 C 0.1337(2) 0.4154(2) 0.25054(17) 0.0450(8) Uani 1 1 d . . .
H88A H 0.1586 0.4680 0.2714 0.068 Uiso 1 1 calc R . .
H88B H 0.1661 0.3694 0.2779 0.068 Uiso 1 1 calc R . .
H88C H 0.0742 0.4123 0.2514 0.068 Uiso 1 1 calc R . .
C89 C 0.13687(19) 0.4102(2) 0.17408(16) 0.0325(7) Uani 1 1 d . . .
P2 P 0.18608(8) 0.62741(7) 0.39598(6) 0.0556(3) Uani 1 1 d . . .
F1 F 0.1875(2) 0.52876(16) 0.39304(15) 0.0941(9) Uani 1 1 d . . .
F6 F 0.2409(3) 0.6316(3) 0.3407(2) 0.1278(13) Uani 1 1 d . . .
F5 F 0.2718(3) 0.62602(19) 0.46071(19) 0.1301(15) Uani 1 1 d . . .
F3 F 0.1329(3) 0.6232(2) 0.4502(3) 0.169(2) Uani 1 1 d . . .
F4 F 0.1860(3) 0.72699(16) 0.39907(16) 0.1324(15) Uani 1 1 d . . .
F2 F 0.1029(2) 0.62984(19) 0.32913(18) 0.1061(11) 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 C89 2.228(3) . ?
Ir1 C1 2.254(3) . ?
Ir1 C16 2.277(3) . ?
Ir1 C20 2.283(3) . ?
Ir1 C30 2.287(3) . ?
Ir1 P1 2.2890(8) . ?
Ir1 P5 2.2986(8) . ?
Ir1 Cl1 2.4023(8) . ?
P5 C18 1.819(3) . ?
P5 C11 1.822(3) . ?
P5 C10 1.822(3) . ?
P1 C3 1.823(3) . ?
P1 C2 1.824(3) . ?
P1 C4 1.832(3) . ?
C1 C16 1.402(4) . ?
C1 C20 1.475(4) . ?
C1 C8 1.497(4) . ?
C2 C86 1.379(5) . ?
C2 C87 1.386(5) . ?
C3 C29 1.384(4) . ?
C3 C24 1.392(4) . ?
C4 C45 1.375(4) . ?
C4 C15 1.438(4) . ?
C5 C16 1.491(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C19 1.389(4) . ?
C6 C14 1.403(4) . ?
C6 H6 0.9300 . ?
C7 C23 1.344(5) . ?
C7 C21 1.408(5) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C30 1.498(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C31 1.368(4) . ?
C10 C15 1.444(4) . ?
C11 C25 1.382(5) . ?
C11 C17 1.387(4) . ?
C12 C36 1.378(5) . ?
C12 C18 1.395(5) . ?
C12 H12 0.9300 . ?
C13 C40 1.341(5) . ?
C13 C31 1.400(5) . ?
C13 H13 0.9300 . ?
C14 C22 1.388(4) . ?
C14 C20 1.488(4) . ?
C15 C21 1.431(4) . ?
C16 C89 1.443(4) . ?
C17 C44 1.381(5) . ?
C17 H17 0.9300 . ?
C18 C43 1.390(5) . ?
C19 C32 1.391(4) . ?
C19 H19 0.9300 . ?
C20 C30 1.413(4) . ?
C21 C40 1.412(5) . ?
C22 C37 1.373(4) . ?
C22 H22 0.9300 . ?
C23 C45 1.404(5) . ?
C23 H23 0.9300 . ?
C24 C33 1.369(4) . ?
C24 H24 0.9300 . ?
C25 C34 1.388(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.368(5) . ?
C26 C29 1.382(5) . ?
C26 H26 0.9300 . ?
C27 C33 1.368(5) . ?
C27 H27 0.9300 . ?
C28 C38 1.363(5) . ?
C28 C43 1.391(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C89 1.442(4) . ?
C31 H31 0.9300 . ?
C32 C37 1.387(5) . ?
C32 C35 1.487(4) . ?
C33 H33 0.9300 . ?
C34 C39 1.372(6) . ?
C34 H34 0.9300 . ?
C35 C41 1.378(5) . ?
C35 C42 1.381(5) . ?
C36 C38 1.375(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.360(6) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C83 1.388(5) . ?
C41 H41 0.9300 . ?
C42 C84 1.386(5) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C80 C82 1.360(7) . ?
C80 C85 1.372(7) . ?
C80 H80 0.9300 . ?
C81 C84 1.355(6) . ?
C81 C83 1.360(6) . ?
C81 H81 0.9300 . ?
C82 C87 1.380(5) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C86 1.390(5) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C88 C89 1.497(4) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
P2 F3 1.533(3) . ?
P2 F1 1.562(3) . ?
P2 F2 1.567(3) . ?
P2 F5 1.568(3) . ?
P2 F6 1.571(4) . ?
P2 F4 1.577(3) . ?

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
C89 Ir1 C1 62.08(11) . . ?
C89 Ir1 C16 37.35(11) . . ?
C1 Ir1 C16 36.04(10) . . ?
C89 Ir1 C20 61.90(11) . . ?
C1 Ir1 C20 37.94(11) . . ?
C16 Ir1 C20 61.37(11) . . ?
C89 Ir1 C30 37.22(10) . . ?
C1 Ir1 C30 61.56(11) . . ?
C16 Ir1 C30 61.19(11) . . ?
C20 Ir1 C30 36.03(10) . . ?
C89 Ir1 P1 114.25(8) . . ?
C1 Ir1 P1 155.97(8) . . ?
C16 Ir1 P1 150.79(8) . . ?
C20 Ir1 P1 118.19(8) . . ?
C30 Ir1 P1 100.45(8) . . ?
C89 Ir1 P5 112.36(8) . . ?
C1 Ir1 P5 120.28(8) . . ?
C16 Ir1 P5 100.72(8) . . ?
C20 Ir1 P5 158.22(8) . . ?
C30 Ir1 P5 148.14(8) . . ?
P1 Ir1 P5 83.54(3) . . ?
C89 Ir1 Cl1 150.84(8) . . ?
C1 Ir1 Cl1 89.29(8) . . ?
C16 Ir1 Cl1 119.63(8) . . ?
C20 Ir1 Cl1 92.51(8) . . ?
C30 Ir1 Cl1 125.43(8) . . ?
P1 Ir1 Cl1 89.38(3) . . ?
P5 Ir1 Cl1 85.94(3) . . ?
C18 P5 C11 105.15(14) . . ?
C18 P5 C10 106.01(14) . . ?
C11 P5 C10 101.50(14) . . ?
C18 P5 Ir1 110.67(10) . . ?
C11 P5 Ir1 120.02(10) . . ?
C10 P5 Ir1 112.27(10) . . ?
C3 P1 C2 103.42(15) . . ?
C3 P1 C4 104.72(14) . . ?
C2 P1 C4 104.14(14) . . ?
C3 P1 Ir1 118.23(10) . . ?
C2 P1 Ir1 110.96(11) . . ?
C4 P1 Ir1 113.96(10) . . ?
C16 C1 C20 107.9(3) . . ?
C16 C1 C8 126.3(3) . . ?
C20 C1 C8 125.5(3) . . ?
C16 C1 Ir1 72.89(16) . . ?
C20 C1 Ir1 72.11(15) . . ?
C8 C1 Ir1 125.6(2) . . ?
C86 C2 C87 118.7(3) . . ?
C86 C2 P1 118.0(3) . . ?
C87 C2 P1 123.3(3) . . ?
C29 C3 C24 117.3(3) . . ?
C29 C3 P1 123.7(2) . . ?
C24 C3 P1 119.0(2) . . ?
C45 C4 C15 119.6(3) . . ?
C45 C4 P1 115.2(2) . . ?
C15 C4 P1 125.2(2) . . ?
C16 C5 H5A 109.5 . . ?
C16 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C16 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C19 C6 C14 120.8(3) . . ?
C19 C6 H6 119.6 . . ?
C14 C6 H6 119.6 . . ?
C23 C7 C21 121.1(3) . . ?
C23 C7 H7 119.5 . . ?
C21 C7 H7 119.5 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C30 C9 H9A 109.5 . . ?
C30 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C30 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C31 C10 C15 119.8(3) . . ?
C31 C10 P5 117.3(2) . . ?
C15 C10 P5 122.8(2) . . ?
C25 C11 C17 118.3(3) . . ?
C25 C11 P5 120.4(2) . . ?
C17 C11 P5 121.4(3) . . ?
C36 C12 C18 119.8(3) . . ?
C36 C12 H12 120.1 . . ?
C18 C12 H12 120.1 . . ?
C40 C13 C31 119.6(4) . . ?
C40 C13 H13 120.2 . . ?
C31 C13 H13 120.2 . . ?
C22 C14 C6 117.3(3) . . ?
C22 C14 C20 118.6(3) . . ?
C6 C14 C20 124.1(3) . . ?
C21 C15 C4 116.8(3) . . ?
C21 C15 C10 116.4(3) . . ?
C4 C15 C10 126.7(3) . . ?
C1 C16 C89 108.6(3) . . ?
C1 C16 C5 127.0(3) . . ?
C89 C16 C5 123.9(3) . . ?
C1 C16 Ir1 71.07(16) . . ?
C89 C16 Ir1 69.47(16) . . ?
C5 C16 Ir1 131.9(2) . . ?
C44 C17 C11 120.8(4) . . ?
C44 C17 H17 119.6 . . ?
C11 C17 H17 119.6 . . ?
C43 C18 C12 119.4(3) . . ?
C43 C18 P5 121.4(3) . . ?
C12 C18 P5 118.9(2) . . ?
C6 C19 C32 121.1(3) . . ?
C6 C19 H19 119.5 . . ?
C32 C19 H19 119.5 . . ?
C30 C20 C1 107.1(3) . . ?
C30 C20 C14 125.3(3) . . ?
C1 C20 C14 126.3(3) . . ?
C30 C20 Ir1 72.12(16) . . ?
C1 C20 Ir1 69.95(15) . . ?
C14 C20 Ir1 133.2(2) . . ?
C7 C21 C40 118.6(3) . . ?
C7 C21 C15 120.7(3) . . ?
C40 C21 C15 120.6(3) . . ?
C37 C22 C14 121.4(3) . . ?
C37 C22 H22 119.3 . . ?
C14 C22 H22 119.3 . . ?
C7 C23 C45 119.5(3) . . ?
C7 C23 H23 120.2 . . ?
C45 C23 H23 120.2 . . ?
C33 C24 C3 121.7(3) . . ?
C33 C24 H24 119.1 . . ?
C3 C24 H24 119.1 . . ?
C11 C25 C34 120.7(3) . . ?
C11 C25 H25 119.7 . . ?
C34 C25 H25 119.7 . . ?
C27 C26 C29 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C29 C26 H26 119.5 . . ?
C26 C27 C33 119.2(3) . . ?
C26 C27 H27 120.4 . . ?
C33 C27 H27 120.4 . . ?
C38 C28 C43 120.4(4) . . ?
C38 C28 H28 119.8 . . ?
C43 C28 H28 119.8 . . ?
C26 C29 C3 120.5(3) . . ?
C26 C29 H29 119.7 . . ?
C3 C29 H29 119.7 . . ?
C20 C30 C89 108.8(3) . . ?
C20 C30 C9 127.1(3) . . ?
C89 C30 C9 123.9(3) . . ?
C20 C30 Ir1 71.86(16) . . ?
C89 C30 Ir1 69.18(16) . . ?
C9 C30 Ir1 129.7(2) . . ?
C10 C31 C13 122.4(3) . . ?
C10 C31 H31 118.8 . . ?
C13 C31 H31 118.8 . . ?
C37 C32 C19 117.4(3) . . ?
C37 C32 C35 120.7(3) . . ?
C19 C32 C35 121.9(3) . . ?
C27 C33 C24 120.2(3) . . ?
C27 C33 H33 119.9 . . ?
C24 C33 H33 119.9 . . ?
C39 C34 C25 119.7(4) . . ?
C39 C34 H34 120.1 . . ?
C25 C34 H34 120.1 . . ?
C41 C35 C42 118.4(3) . . ?
C41 C35 C32 121.7(3) . . ?
C42 C35 C32 119.9(3) . . ?
C38 C36 C12 120.4(4) . . ?
C38 C36 H36 119.8 . . ?
C12 C36 H36 119.8 . . ?
C22 C37 C32 121.7(3) . . ?
C22 C37 H37 119.1 . . ?
C32 C37 H37 119.1 . . ?
C28 C38 C36 120.4(3) . . ?
C28 C38 H38 119.8 . . ?
C36 C38 H38 119.8 . . ?
C44 C39 C34 120.3(4) . . ?
C44 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
C13 C40 C21 121.1(3) . . ?
C13 C40 H40 119.4 . . ?
C21 C40 H40 119.4 . . ?
C35 C41 C83 120.1(4) . . ?
C35 C41 H41 119.9 . . ?
C83 C41 H41 119.9 . . ?
C35 C42 C84 120.9(4) . . ?
C35 C42 H42 119.5 . . ?
C84 C42 H42 119.5 . . ?
C18 C43 C28 119.6(3) . . ?
C18 C43 H43 120.2 . . ?
C28 C43 H43 120.2 . . ?
C39 C44 C17 120.2(4) . . ?
C39 C44 H44 119.9 . . ?
C17 C44 H44 119.9 . . ?
C4 C45 C23 122.2(3) . . ?
C4 C45 H45 118.9 . . ?
C23 C45 H45 118.9 . . ?
C82 C80 C85 120.7(4) . . ?
C82 C80 H80 119.6 . . ?
C85 C80 H80 119.6 . . ?
C84 C81 C83 120.3(4) . . ?
C84 C81 H81 119.8 . . ?
C83 C81 H81 119.8 . . ?
C80 C82 C87 119.4(4) . . ?
C80 C82 H82 120.3 . . ?
C87 C82 H82 120.3 . . ?
C81 C83 C41 120.5(4) . . ?
C81 C83 H83 119.8 . . ?
C41 C83 H83 119.8 . . ?
C81 C84 C42 119.8(4) . . ?
C81 C84 H84 120.1 . . ?
C42 C84 H84 120.1 . . ?
C80 C85 C86 120.0(5) . . ?
C80 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C2 C86 C85 120.0(4) . . ?
C2 C86 H86 120.0 . . ?
C85 C86 H86 120.0 . . ?
C82 C87 C2 121.2(5) . . ?
C82 C87 H87 119.4 . . ?
C2 C87 H87 119.4 . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C30 C89 C16 107.3(3) . . ?
C30 C89 C88 124.8(3) . . ?
C16 C89 C88 124.4(3) . . ?
C30 C89 Ir1 73.60(16) . . ?
C16 C89 Ir1 73.19(17) . . ?
C88 C89 Ir1 135.6(2) . . ?
F3 P2 F1 89.9(2) . . ?
F3 P2 F2 93.2(3) . . ?
F1 P2 F2 90.72(16) . . ?
F3 P2 F5 89.2(3) . . ?
F1 P2 F5 89.78(16) . . ?
F2 P2 F5 177.6(3) . . ?
F3 P2 F6 179.8(3) . . ?
F1 P2 F6 90.02(19) . . ?
F2 P2 F6 87.0(2) . . ?
F5 P2 F6 90.6(2) . . ?
F3 P2 F4 90.6(2) . . ?
F1 P2 F4 179.2(2) . . ?
F2 P2 F4 89.82(17) . . ?
F5 P2 F4 89.65(17) . . ?
F6 P2 F4 89.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.078
