# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_fin
_database_code_depnum_ccdc_archive 'CCDC 1536381'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2017-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H39 Ir O9 P3, F6 P'
_chemical_formula_sum            'C17 H39 F6 Ir O9 P4'
_chemical_formula_weight         817.56

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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                   17.6741(18)
_cell_length_b                   16.8387(17)
_cell_length_c                   18.4813(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5500.2(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    427
_cell_measurement_theta_min      3
_cell_measurement_theta_max      28

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3232
_exptl_absorpt_coefficient_mu    5.172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_T_max  0.336
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58090
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         28.00
_reflns_number_total             6598
_reflns_number_gt                5886
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL  (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2008)'

_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)+(0.0204P)²+20.3088P] 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         6598
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0545
_refine_ls_wR_factor_gt          0.0518
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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 0.052664(6) 0.738407(6) 0.257033(5) 0.00958(4) Uani 1 1 d . . .
P1 P 0.08155(5) 0.84044(5) 0.18174(4) 0.01715(16) Uani 1 1 d . . .
P2 P -0.02602(4) 0.69391(4) 0.17049(4) 0.01154(14) Uani 1 1 d . . .
P3 P -0.04076(5) 0.79679(5) 0.32713(5) 0.01887(16) Uani 1 1 d . . .
P4 P 0.24548(5) 0.96412(5) 0.48785(4) 0.01889(16) Uani 1 1 d . . .
F1 F 0.24154(14) 1.05915(13) 0.47898(14) 0.0388(5) Uani 1 1 d . . .
F2 F 0.24830(13) 0.86949(13) 0.49674(12) 0.0339(5) Uani 1 1 d . . .
F3 F 0.15751(11) 0.95889(13) 0.46878(12) 0.0305(5) Uani 1 1 d . . .
F4 F 0.22404(12) 0.97173(15) 0.57191(11) 0.0338(5) Uani 1 1 d . . .
F5 F 0.33343(12) 0.97055(16) 0.50786(13) 0.0373(5) Uani 1 1 d . . .
F6 F 0.26677(14) 0.95634(15) 0.40431(11) 0.0388(6) Uani 1 1 d . . .
O1 O 0.12285(13) 0.90954(13) 0.22501(12) 0.0176(4) Uani 1 1 d . . .
O2 O 0.00950(14) 0.88186(15) 0.14435(14) 0.0273(5) Uani 1 1 d . . .
O3 O 0.13095(13) 0.82943(14) 0.11035(12) 0.0229(5) Uani 1 1 d . . .
O4 O -0.05363(12) 0.60668(13) 0.18991(11) 0.0170(4) Uani 1 1 d . . .
O5 O -0.09965(12) 0.74443(14) 0.15706(12) 0.0200(5) Uani 1 1 d . . .
O6 O 0.00379(12) 0.68914(13) 0.08921(11) 0.0166(4) Uani 1 1 d . . .
O7 O -0.12194(14) 0.82064(16) 0.29781(14) 0.0283(5) Uani 1 1 d . . .
C7 C -0.1336(2) 0.8906(2) 0.2515(2) 0.0304(8) Uani 1 1 d . . .
H7A H -0.1571 0.8742 0.2058 0.046 Uiso 1 1 calc R . .
H7B H -0.0847 0.9158 0.2415 0.046 Uiso 1 1 calc R . .
H7C H -0.1667 0.9286 0.2763 0.046 Uiso 1 1 calc R . .
O8 O -0.07038(16) 0.74092(15) 0.39379(14) 0.0304(6) Uani 1 1 d . . .
C8 C -0.1187(2) 0.6756(2) 0.3784(2) 0.0353(9) Uani 1 1 d . . .
H8A H -0.1084 0.6325 0.4126 0.053 Uiso 1 1 calc R . .
H8B H -0.1093 0.6569 0.3289 0.053 Uiso 1 1 calc R . .
H8C H -0.1716 0.6923 0.3829 0.053 Uiso 1 1 calc R . .
O9 O -0.01339(13) 0.86929(15) 0.37407(13) 0.0243(5) Uani 1 1 d . . .
C1 C 0.1468(2) 0.9819(2) 0.1903(2) 0.0304(8) Uani 1 1 d . . .
H1A H 0.1860 1.0075 0.2198 0.046 Uiso 1 1 calc R . .
H1B H 0.1035 1.0178 0.1853 0.046 Uiso 1 1 calc R . .
H1C H 0.1674 0.9697 0.1424 0.046 Uiso 1 1 calc R . .
C2 C 0.0060(2) 0.9166(3) 0.0748(2) 0.0384(10) Uani 1 1 d . . .
H2A H -0.0436 0.9417 0.0681 0.058 Uiso 1 1 calc R . .
H2B H 0.0133 0.8755 0.0380 0.058 Uiso 1 1 calc R . .
H2C H 0.0458 0.9568 0.0703 0.058 Uiso 1 1 calc R . .
C3 C 0.2074(2) 0.8033(2) 0.1151(2) 0.0321(8) Uani 1 1 d . . .
H3A H 0.2265 0.7915 0.0665 0.048 Uiso 1 1 calc R . .
H3B H 0.2099 0.7553 0.1450 0.048 Uiso 1 1 calc R . .
H3C H 0.2383 0.8451 0.1371 0.048 Uiso 1 1 calc R . .
C4 C -0.09712(18) 0.55804(19) 0.14048(17) 0.0186(6) Uani 1 1 d . . .
H4A H -0.0903 0.5019 0.1528 0.028 Uiso 1 1 calc R . .
H4B H -0.0797 0.5674 0.0909 0.028 Uiso 1 1 calc R . .
H4C H -0.1508 0.5719 0.1443 0.028 Uiso 1 1 calc R . .
C5 C -0.13754(19) 0.7559(2) 0.08847(18) 0.0250(7) Uani 1 1 d . . .
H5A H -0.1804 0.7922 0.0950 0.037 Uiso 1 1 calc R . .
H5B H -0.1560 0.7047 0.0705 0.037 Uiso 1 1 calc R . .
H5C H -0.1020 0.7787 0.0535 0.037 Uiso 1 1 calc R . .
C6 C 0.07161(19) 0.6464(2) 0.06995(18) 0.0211(6) Uani 1 1 d . . .
H6A H 0.0828 0.6550 0.0186 0.032 Uiso 1 1 calc R . .
H6B H 0.0641 0.5896 0.0788 0.032 Uiso 1 1 calc R . .
H6C H 0.1140 0.6656 0.0993 0.032 Uiso 1 1 calc R . .
C9 C -0.0623(2) 0.9073(2) 0.4265(2) 0.0299(8) Uani 1 1 d . . .
H9A H -0.0338 0.9484 0.4524 0.045 Uiso 1 1 calc R . .
H9B H -0.0807 0.8676 0.4610 0.045 Uiso 1 1 calc R . .
H9C H -0.1053 0.9316 0.4015 0.045 Uiso 1 1 calc R . .
C10 C 0.0921(2) 0.6275(2) 0.38945(18) 0.0245(7) Uani 1 1 d . . .
H10A H 0.1394 0.5959 0.3896 0.029 Uiso 1 1 calc R . .
H10B H 0.0566 0.6022 0.4239 0.029 Uiso 1 1 calc R . .
C11 C 0.1100(2) 0.7119(2) 0.41587(18) 0.0260(7) Uani 1 1 d . . .
H11A H 0.0668 0.7314 0.4451 0.031 Uiso 1 1 calc R . .
H11B H 0.1549 0.7098 0.4478 0.031 Uiso 1 1 calc R . .
C12 C 0.12498(18) 0.77020(19) 0.35561(17) 0.0199(6) Uani 1 1 d . . .
H12A H 0.1220 0.8272 0.3704 0.024 Uiso 1 1 calc R . .
C13 C 0.17492(17) 0.7551(2) 0.29883(18) 0.0196(6) Uani 1 1 d . . .
H13A H 0.2004 0.8038 0.2797 0.024 Uiso 1 1 calc R . .
C14 C 0.22362(18) 0.6810(2) 0.2949(2) 0.0248(7) Uani 1 1 d . . .
H14A H 0.2320 0.6608 0.3446 0.030 Uiso 1 1 calc R . .
H14B H 0.2735 0.6952 0.2744 0.030 Uiso 1 1 calc R . .
C15 C 0.18881(18) 0.6153(2) 0.24934(19) 0.0230(7) Uani 1 1 d . . .
H15A H 0.2072 0.6201 0.1989 0.028 Uiso 1 1 calc R . .
H15B H 0.2055 0.5631 0.2683 0.028 Uiso 1 1 calc R . .
C16 C 0.10300(18) 0.61862(18) 0.24965(17) 0.0174(6) Uani 1 1 d . . .
H16A H 0.0794 0.5850 0.2112 0.021 Uiso 1 1 calc R . .
C17 C 0.05757(17) 0.62477(18) 0.31360(17) 0.0167(6) Uani 1 1 d . . .
H17A H 0.0094 0.5938 0.3110 0.020 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 C17 2.182(3) . ?
Ir1 C16 2.209(3) . ?
Ir1 P2 2.2480(7) . ?
Ir1 P1 2.2691(8) . ?
Ir1 C12 2.289(3) . ?
Ir1 C13 2.312(3) . ?
Ir1 P3 2.3177(8) . ?
P1 O1 1.589(2) . ?
P1 O3 1.593(2) . ?
P1 O2 1.608(3) . ?
P2 O5 1.574(2) . ?
P2 O4 1.589(2) . ?
P2 O6 1.594(2) . ?
P3 O9 1.574(2) . ?
P3 O7 1.585(3) . ?
P3 O8 1.636(3) . ?
P4 F6 1.595(2) . ?
P4 F3 1.597(2) . ?
P4 F5 1.601(2) . ?
P4 F2 1.603(2) . ?
P4 F4 1.604(2) . ?
P4 F1 1.610(2) . ?
O1 C1 1.441(4) . ?
O2 C2 1.413(5) . ?
O3 C3 1.423(4) . ?
O4 C4 1.448(3) . ?
O5 C5 1.447(4) . ?
O6 C6 1.443(4) . ?
O7 C7 1.471(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O8 C8 1.421(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O9 C9 1.447(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C17 1.530(4) . ?
C10 C11 1.535(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.508(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.395(5) . ?
C12 H12A 1.0000 . ?
C13 C14 1.518(4) . ?
C13 H13A 1.0000 . ?
C14 C15 1.521(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.518(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.433(4) . ?
C16 H16A 1.0000 . ?
C17 H17A 1.0000 . ?

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
C17 Ir1 C16 38.08(11) . . ?
C17 Ir1 P2 94.20(8) . . ?
C16 Ir1 P2 84.31(8) . . ?
C17 Ir1 P1 161.59(9) . . ?
C16 Ir1 P1 124.26(9) . . ?
P2 Ir1 P1 87.43(3) . . ?
C17 Ir1 C12 78.55(12) . . ?
C16 Ir1 C12 92.17(11) . . ?
P2 Ir1 C12 171.76(9) . . ?
P1 Ir1 C12 100.69(9) . . ?
C17 Ir1 C13 84.82(12) . . ?
C16 Ir1 C13 75.85(12) . . ?
P2 Ir1 C13 148.93(9) . . ?
P1 Ir1 C13 84.39(9) . . ?
C12 Ir1 C13 35.28(12) . . ?
C17 Ir1 P3 97.61(9) . . ?
C16 Ir1 P3 135.14(9) . . ?
P2 Ir1 P3 95.65(3) . . ?
P1 Ir1 P3 100.48(3) . . ?
C12 Ir1 P3 81.59(9) . . ?
C13 Ir1 P3 115.30(9) . . ?
O1 P1 O3 104.49(13) . . ?
O1 P1 O2 105.21(14) . . ?
O3 P1 O2 97.39(13) . . ?
O1 P1 Ir1 110.43(9) . . ?
O3 P1 Ir1 122.89(10) . . ?
O2 P1 Ir1 114.44(10) . . ?
O5 P2 O4 106.33(13) . . ?
O5 P2 O6 98.74(12) . . ?
O4 P2 O6 105.53(12) . . ?
O5 P2 Ir1 116.32(9) . . ?
O4 P2 Ir1 109.72(8) . . ?
O6 P2 Ir1 118.87(9) . . ?
O9 P3 O7 105.67(14) . . ?
O9 P3 O8 97.43(14) . . ?
O7 P3 O8 96.52(14) . . ?
O9 P3 Ir1 114.72(10) . . ?
O7 P3 Ir1 124.13(10) . . ?
O8 P3 Ir1 113.89(10) . . ?
F6 P4 F3 90.66(13) . . ?
F6 P4 F5 90.01(13) . . ?
F3 P4 F5 179.05(15) . . ?
F6 P4 F2 90.59(13) . . ?
F3 P4 F2 89.89(12) . . ?
F5 P4 F2 90.77(14) . . ?
F6 P4 F4 179.87(16) . . ?
F3 P4 F4 89.31(12) . . ?
F5 P4 F4 90.01(12) . . ?
F2 P4 F4 89.28(13) . . ?
F6 P4 F1 89.61(13) . . ?
F3 P4 F1 89.43(13) . . ?
F5 P4 F1 89.90(14) . . ?
F2 P4 F1 179.30(14) . . ?
F4 P4 F1 90.51(14) . . ?
C1 O1 P1 122.1(2) . . ?
C2 O2 P1 127.2(2) . . ?
C3 O3 P1 120.3(2) . . ?
C4 O4 P2 122.92(19) . . ?
C5 O5 P2 126.4(2) . . ?
C6 O6 P2 122.2(2) . . ?
C7 O7 P3 121.9(2) . . ?
O7 C7 H7A 109.5 . . ?
O7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O7 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 O8 P3 119.1(2) . . ?
O8 C8 H8A 109.5 . . ?
O8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O8 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 O9 P3 121.9(2) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O6 C6 H6A 109.5 . . ?
O6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O6 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O9 C9 H9A 109.5 . . ?
O9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O9 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C17 C10 C11 113.6(3) . . ?
C17 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
C17 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C10 113.8(3) . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 123.3(3) . . ?
C13 C12 Ir1 73.26(18) . . ?
C11 C12 Ir1 109.7(2) . . ?
C13 C12 H12A 114.4 . . ?
C11 C12 H12A 114.4 . . ?
Ir1 C12 H12A 114.4 . . ?
C12 C13 C14 122.9(3) . . ?
C12 C13 Ir1 71.46(17) . . ?
C14 C13 Ir1 114.4(2) . . ?
C12 C13 H13A 113.7 . . ?
C14 C13 H13A 113.7 . . ?
Ir1 C13 H13A 113.7 . . ?
C13 C14 C15 113.3(3) . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 112.0(3) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 124.5(3) . . ?
C17 C16 Ir1 69.96(17) . . ?
C15 C16 Ir1 115.9(2) . . ?
C17 C16 H16A 113.2 . . ?
C15 C16 H16A 113.2 . . ?
Ir1 C16 H16A 113.2 . . ?
C16 C17 C10 122.3(3) . . ?
C16 C17 Ir1 71.96(17) . . ?
C10 C17 Ir1 115.4(2) . . ?
C16 C17 H17A 113.6 . . ?
C10 C17 H17A 113.6 . . ?
Ir1 C17 H17A 113.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 Ir1 P1 O1 -100.0(3) . . . . ?
C16 Ir1 P1 O1 -114.25(14) . . . . ?
P2 Ir1 P1 O1 164.41(10) . . . . ?
C12 Ir1 P1 O1 -14.17(13) . . . . ?
C13 Ir1 P1 O1 -45.60(13) . . . . ?
P3 Ir1 P1 O1 69.14(10) . . . . ?
C17 Ir1 P1 O3 24.0(3) . . . . ?
C16 Ir1 P1 O3 9.73(15) . . . . ?
P2 Ir1 P1 O3 -71.61(11) . . . . ?
C12 Ir1 P1 O3 109.81(14) . . . . ?
C13 Ir1 P1 O3 78.38(14) . . . . ?
P3 Ir1 P1 O3 -166.88(11) . . . . ?
C17 Ir1 P1 O2 141.5(3) . . . . ?
C16 Ir1 P1 O2 127.26(15) . . . . ?
P2 Ir1 P1 O2 45.93(11) . . . . ?
C12 Ir1 P1 O2 -132.65(14) . . . . ?
C13 Ir1 P1 O2 -164.09(14) . . . . ?
P3 Ir1 P1 O2 -49.34(11) . . . . ?
C17 Ir1 P2 O5 127.94(13) . . . . ?
C16 Ir1 P2 O5 164.76(14) . . . . ?
P1 Ir1 P2 O5 -70.43(11) . . . . ?
C12 Ir1 P2 O5 99.8(6) . . . . ?
C13 Ir1 P2 O5 -145.13(19) . . . . ?
P3 Ir1 P2 O5 29.85(11) . . . . ?
C17 Ir1 P2 O4 7.24(12) . . . . ?
C16 Ir1 P2 O4 44.06(12) . . . . ?
P1 Ir1 P2 O4 168.87(10) . . . . ?
C12 Ir1 P2 O4 -20.9(6) . . . . ?
C13 Ir1 P2 O4 94.17(19) . . . . ?
P3 Ir1 P2 O4 -90.85(10) . . . . ?
C17 Ir1 P2 O6 -114.26(13) . . . . ?
C16 Ir1 P2 O6 -77.44(13) . . . . ?
P1 Ir1 P2 O6 47.37(10) . . . . ?
C12 Ir1 P2 O6 -142.4(6) . . . . ?
C13 Ir1 P2 O6 -27.3(2) . . . . ?
P3 Ir1 P2 O6 147.65(10) . . . . ?
C17 Ir1 P3 O9 112.77(14) . . . . ?
C16 Ir1 P3 O9 120.19(16) . . . . ?
P2 Ir1 P3 O9 -152.21(11) . . . . ?
P1 Ir1 P3 O9 -63.79(12) . . . . ?
C12 Ir1 P3 O9 35.61(14) . . . . ?
C13 Ir1 P3 O9 24.92(15) . . . . ?
C17 Ir1 P3 O7 -115.06(15) . . . . ?
C16 Ir1 P3 O7 -107.64(17) . . . . ?
P2 Ir1 P3 O7 -20.04(13) . . . . ?
P1 Ir1 P3 O7 68.38(13) . . . . ?
C12 Ir1 P3 O7 167.77(15) . . . . ?
C13 Ir1 P3 O7 157.09(16) . . . . ?
C17 Ir1 P3 O8 1.69(14) . . . . ?
C16 Ir1 P3 O8 9.11(17) . . . . ?
P2 Ir1 P3 O8 96.71(12) . . . . ?
P1 Ir1 P3 O8 -174.87(12) . . . . ?
C12 Ir1 P3 O8 -75.47(14) . . . . ?
C13 Ir1 P3 O8 -86.15(15) . . . . ?
O3 P1 O1 C1 46.6(3) . . . . ?
O2 P1 O1 C1 -55.4(3) . . . . ?
Ir1 P1 O1 C1 -179.4(2) . . . . ?
O1 P1 O2 C2 91.1(3) . . . . ?
O3 P1 O2 C2 -16.1(3) . . . . ?
Ir1 P1 O2 C2 -147.5(3) . . . . ?
O1 P1 O3 C3 63.9(3) . . . . ?
O2 P1 O3 C3 171.8(3) . . . . ?
Ir1 P1 O3 C3 -62.7(3) . . . . ?
O5 P2 O4 C4 61.4(3) . . . . ?
O6 P2 O4 C4 -42.8(3) . . . . ?
Ir1 P2 O4 C4 -172.0(2) . . . . ?
O4 P2 O5 C5 -91.0(3) . . . . ?
O6 P2 O5 C5 18.2(3) . . . . ?
Ir1 P2 O5 C5 146.6(2) . . . . ?
O5 P2 O6 C6 -178.7(2) . . . . ?
O4 P2 O6 C6 -68.9(2) . . . . ?
Ir1 P2 O6 C6 54.6(2) . . . . ?
O9 P3 O7 C7 60.7(3) . . . . ?
O8 P3 O7 C7 160.3(3) . . . . ?
Ir1 P3 O7 C7 -75.0(3) . . . . ?
O9 P3 O8 C8 163.9(3) . . . . ?
O7 P3 O8 C8 57.1(3) . . . . ?
Ir1 P3 O8 C8 -74.8(3) . . . . ?
O7 P3 O9 C9 46.2(3) . . . . ?
O8 P3 O9 C9 -52.8(3) . . . . ?
Ir1 P3 O9 C9 -173.4(2) . . . . ?
C17 C10 C11 C12 -26.7(4) . . . . ?
C10 C11 C12 C13 -49.2(4) . . . . ?
C10 C11 C12 Ir1 33.2(3) . . . . ?
C17 Ir1 C12 C13 97.3(2) . . . . ?
C16 Ir1 C12 C13 61.5(2) . . . . ?
P2 Ir1 C12 C13 126.0(6) . . . . ?
P1 Ir1 C12 C13 -63.97(19) . . . . ?
P3 Ir1 C12 C13 -163.13(19) . . . . ?
C17 Ir1 C12 C11 -22.8(2) . . . . ?
C16 Ir1 C12 C11 -58.6(2) . . . . ?
P2 Ir1 C12 C11 5.9(8) . . . . ?
P1 Ir1 C12 C11 176.0(2) . . . . ?
C13 Ir1 C12 C11 -120.1(3) . . . . ?
P3 Ir1 C12 C11 76.8(2) . . . . ?
C11 C12 C13 C14 -4.7(5) . . . . ?
Ir1 C12 C13 C14 -107.6(3) . . . . ?
C11 C12 C13 Ir1 102.9(3) . . . . ?
C17 Ir1 C13 C12 -77.5(2) . . . . ?
C16 Ir1 C13 C12 -115.1(2) . . . . ?
P2 Ir1 C13 C12 -167.02(15) . . . . ?
P1 Ir1 C13 C12 117.47(19) . . . . ?
P3 Ir1 C13 C12 18.5(2) . . . . ?
C17 Ir1 C13 C14 41.1(3) . . . . ?
C16 Ir1 C13 C14 3.5(2) . . . . ?
P2 Ir1 C13 C14 -48.5(3) . . . . ?
P1 Ir1 C13 C14 -124.0(2) . . . . ?
C12 Ir1 C13 C14 118.5(3) . . . . ?
P3 Ir1 C13 C14 137.0(2) . . . . ?
C12 C13 C14 C15 95.8(4) . . . . ?
Ir1 C13 C14 C15 12.8(4) . . . . ?
C13 C14 C15 C16 -28.9(4) . . . . ?
C14 C15 C16 C17 -49.6(4) . . . . ?
C14 C15 C16 Ir1 33.0(4) . . . . ?
P2 Ir1 C16 C17 -104.27(17) . . . . ?
P1 Ir1 C16 C17 172.76(14) . . . . ?
C12 Ir1 C16 C17 68.26(19) . . . . ?
C13 Ir1 C16 C17 99.83(19) . . . . ?
P3 Ir1 C16 C17 -12.0(2) . . . . ?
C17 Ir1 C16 C15 -119.5(3) . . . . ?
P2 Ir1 C16 C15 136.2(2) . . . . ?
P1 Ir1 C16 C15 53.3(3) . . . . ?
C12 Ir1 C16 C15 -51.2(2) . . . . ?
C13 Ir1 C16 C15 -19.7(2) . . . . ?
P3 Ir1 C16 C15 -131.5(2) . . . . ?
C15 C16 C17 C10 -0.9(5) . . . . ?
Ir1 C16 C17 C10 -109.1(3) . . . . ?
C15 C16 C17 Ir1 108.2(3) . . . . ?
C11 C10 C17 C16 90.0(4) . . . . ?
C11 C10 C17 Ir1 6.1(4) . . . . ?
P2 Ir1 C17 C16 75.23(17) . . . . ?
P1 Ir1 C17 C16 -19.3(4) . . . . ?
C12 Ir1 C17 C16 -108.72(19) . . . . ?
C13 Ir1 C17 C16 -73.60(19) . . . . ?
P3 Ir1 C17 C16 171.51(16) . . . . ?
C16 Ir1 C17 C10 117.9(3) . . . . ?
P2 Ir1 C17 C10 -166.9(2) . . . . ?
P1 Ir1 C17 C10 98.6(3) . . . . ?
C12 Ir1 C17 C10 9.1(2) . . . . ?
C13 Ir1 C17 C10 44.3(2) . . . . ?
P3 Ir1 C17 C10 -70.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.084
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.108

_shelx_F_squared_multiplier      1.000
