# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_ir_h_pme3
_database_code_depnum_ccdc_archive 'CCDC 2464181'
loop_
_audit_author_name
_audit_author_address
'Apurba Kumar Pal'
;Research Associate 
India
;
_audit_update_record             
;
2025-06-13 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT213_ir_h_pme3           
;
PROBLEM: Atom F1A has ADP max/min Ratio ..... 4.2 prolat
RESPONSE:
These alerts were triggered by the fluorine atoms of the CF3 group present
in the BArF anion. The data collection temperature was 100K. Trifluoromethyl
(CF3) chemical groups are prone to showing disorder. Out of eight CF3 groups,
two exhibited high Uij values and/or showing high residual electron density
near fluorines, and were therefore modeled as a two-component disorder. RIGU
and SIMU cards were applied with their default standard uncertainty. It is
important to note that these alerts were not due to incorrect atom type
assignment.
;
_vrf_PLAT910_ir_h_pme3           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 12 Note
RESPONSE:
These low angle reflections are probably obscured by the beamstop.
;
_vrf_PLAT972_ir_h_pme3           
;
PROBLEM: Check Calcd Resid. Dens. 1.45Ang From C39 -2.91 eA-3
RESPONSE:
One orientation matrix was used to integrate the dataset.
Possibly due to unaccounted twinning.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/3
_chemical_name_systematic        '[Ir(H)(PMe3)(tBu4POCOP)][BArF4]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C25 H49 Ir O2 P3'
_chemical_formula_sum            'C57 H61 B F24 Ir O2 P3'
_chemical_formula_weight         1529.97

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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.2359(5)
_cell_length_b                   39.5973(14)
_cell_length_c                   12.9688(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.8790(10)
_cell_angle_gamma                90
_cell_volume                     6269.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9559
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      30.22

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             3048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    2.318
_shelx_estimated_absorpt_T_min   0.465
_shelx_estimated_absorpt_T_max   0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS-2016/2
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            200295
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.442
_diffrn_reflns_theta_max         30.530
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19101
_reflns_number_gt                16874
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0059P)²+18.5298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19101
_refine_ls_number_parameters     912
_refine_ls_number_restraints     597
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.008
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.34656(2) 0.62966(2) 0.07877(2) 0.01582(3) Uani 1 1 d . . . . .
H1 H 0.269(5) 0.6132(15) 0.035(4) 0.089(19) Uiso 1 1 d . . . . .
P1 P 0.43295(8) 0.57817(2) 0.11207(7) 0.02738(18) Uani 1 1 d D . . . .
P2 P 0.30803(6) 0.68013(2) -0.01063(6) 0.01714(14) Uani 1 1 d . . . . .
P3 P 0.22764(7) 0.63448(2) 0.21504(6) 0.02357(17) Uani 1 1 d . . . . .
F4 F 0.95576(18) 0.70384(7) 0.24058(16) 0.0459(6) Uani 1 1 d . . . . .
F5 F 0.79533(19) 0.71457(6) 0.17392(17) 0.0430(6) Uani 1 1 d . . . . .
F6 F 0.8637(2) 0.66550(6) 0.16025(16) 0.0493(7) Uani 1 1 d . . . . .
F7 F 0.7296(3) 0.70191(7) 0.95221(18) 0.0628(8) Uani 1 1 d . . . . .
F8 F 0.84719(19) 0.72536(6) 0.8586(2) 0.0480(6) Uani 1 1 d . . . . .
F9 F 0.68813(17) 0.71315(6) 0.79360(17) 0.0362(5) Uani 1 1 d . . . . .
F10 F 0.8344(2) 0.55429(6) 0.91026(19) 0.0510(7) Uani 1 1 d . . . . .
F11 F 0.99014(19) 0.57559(7) 0.95674(19) 0.0475(6) Uani 1 1 d . . . . .
F12 F 0.8507(2) 0.58954(7) 1.03549(17) 0.0534(7) Uani 1 1 d . . . . .
F13 F 0.9687(4) 0.49285(7) 0.3257(3) 0.0967(13) Uani 1 1 d . . . . .
F14 F 1.0806(3) 0.53180(9) 0.3496(3) 0.0830(11) Uani 1 1 d . . . . .
F15 F 0.9520(4) 0.53839(10) 0.2391(2) 0.1005(14) Uani 1 1 d . . . . .
F19 F 1.3148(2) 0.58079(7) 0.7458(2) 0.0570(7) Uani 1 1 d . . . . .
F20 F 1.39661(18) 0.58896(6) 0.6079(2) 0.0467(6) Uani 1 1 d . . . . .
F21 F 1.2597(2) 0.55574(6) 0.6046(3) 0.0878(13) Uani 1 1 d . . . . .
F22 F 1.32718(15) 0.71208(5) 0.63092(17) 0.0321(5) Uani 1 1 d . . . . .
F23 F 1.16399(16) 0.73049(5) 0.59549(17) 0.0307(4) Uani 1 1 d . . . . .
F24 F 1.2619(2) 0.71283(6) 0.47437(16) 0.0507(7) Uani 1 1 d . . . . .
O1 O 0.5072(2) 0.57141(6) 0.0127(2) 0.0345(6) Uani 1 1 d . . . . .
O2 O 0.36910(19) 0.67582(6) -0.11886(18) 0.0269(5) Uani 1 1 d . . . . .
C1 C 0.4396(2) 0.62464(7) -0.0464(2) 0.0169(5) Uani 1 1 d . . . . .
C2 C 0.5069(3) 0.59691(8) -0.0602(2) 0.0231(6) Uani 1 1 d . . . . .
C3 C 0.5713(3) 0.59323(8) -0.1430(3) 0.0268(7) Uani 1 1 d . . . . .
H3 H 0.615458 0.573724 -0.149568 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5696(3) 0.61867(8) -0.2159(2) 0.0246(7) Uani 1 1 d . . . . .
H4 H 0.614380 0.616772 -0.272691 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5039(2) 0.64690(8) -0.2079(2) 0.0210(6) Uani 1 1 d . . . . .
H5 H 0.503145 0.664409 -0.257999 0.025 Uiso 1 1 calc R U . . .
C6 C 0.4393(2) 0.64878(7) -0.1244(2) 0.0184(6) Uani 1 1 d . . . . .
C7A C 0.5490(5) 0.58070(14) 0.2157(5) 0.0361(13) Uani 0.743(6) 1 d D . P A 5
C8A C 0.5069(18) 0.5758(3) 0.3225(13) 0.0587(15) Uani 0.743(6) 1 d D . P A 5
H8AA H 0.453280 0.593454 0.335225 0.088 Uiso 0.743(6) 1 calc R U P A 5
H8AB H 0.568242 0.577191 0.374979 0.088 Uiso 0.743(6) 1 calc R U P A 5
H8AC H 0.471957 0.553593 0.326160 0.088 Uiso 0.743(6) 1 calc R U P A 5
C9A C 0.6427(5) 0.55556(16) 0.2011(5) 0.0507(15) Uani 0.743(6) 1 d D . P A 5
H9AA H 0.663461 0.556573 0.129479 0.076 Uiso 0.743(6) 1 calc R U P A 5
H9AB H 0.618184 0.532649 0.216449 0.076 Uiso 0.743(6) 1 calc R U P A 5
H9AC H 0.705952 0.561443 0.247977 0.076 Uiso 0.743(6) 1 calc R U P A 5
C10A C 0.5957(5) 0.61636(15) 0.2081(5) 0.0493(15) Uani 0.743(6) 1 d D . P A 5
H10A H 0.620233 0.619989 0.138638 0.074 Uiso 0.743(6) 1 calc R U P A 5
H10B H 0.657809 0.619057 0.259223 0.074 Uiso 0.743(6) 1 calc R U P A 5
H10C H 0.538810 0.632902 0.221749 0.074 Uiso 0.743(6) 1 calc R U P A 5
C7B C 0.5420(14) 0.5710(4) 0.2167(15) 0.0361(13) Uani 0.257(6) 1 d D . P A 6
C8B C 0.507(5) 0.5792(8) 0.324(4) 0.0587(15) Uani 0.257(6) 1 d D . P A 6
H8BD H 0.485489 0.602993 0.327090 0.088 Uiso 0.257(6) 1 calc R U P A 6
H8BE H 0.567824 0.574860 0.375259 0.088 Uiso 0.257(6) 1 calc R U P A 6
H8BF H 0.444355 0.564921 0.339125 0.088 Uiso 0.257(6) 1 calc R U P A 6
C9B C 0.5861(15) 0.5353(4) 0.2125(16) 0.0507(15) Uani 0.257(6) 1 d D . P A 6
H9BD H 0.586022 0.527946 0.140293 0.076 Uiso 0.257(6) 1 calc R U P A 6
H9BE H 0.539593 0.520124 0.250231 0.076 Uiso 0.257(6) 1 calc R U P A 6
H9BF H 0.661051 0.534643 0.244183 0.076 Uiso 0.257(6) 1 calc R U P A 6
C10B C 0.6264(15) 0.5963(4) 0.1850(15) 0.0493(15) Uani 0.257(6) 1 d D . P A 6
H10D H 0.682936 0.599199 0.241568 0.074 Uiso 0.257(6) 1 calc R U P A 6
H10E H 0.590737 0.618054 0.169497 0.074 Uiso 0.257(6) 1 calc R U P A 6
H10F H 0.660256 0.588043 0.123454 0.074 Uiso 0.257(6) 1 calc R U P A 6
C11A C 0.3538(6) 0.53826(15) 0.1071(5) 0.0345(16) Uani 0.731(6) 1 d D . P A 7
C12A C 0.2636(13) 0.5376(5) 0.1832(7) 0.0467(19) Uani 0.731(6) 1 d D . P A 7
H12A H 0.212560 0.556284 0.167769 0.070 Uiso 0.731(6) 1 calc R U P A 7
H12B H 0.296517 0.540022 0.253850 0.070 Uiso 0.731(6) 1 calc R U P A 7
H12C H 0.224064 0.516116 0.176783 0.070 Uiso 0.731(6) 1 calc R U P A 7
C13A C 0.4300(6) 0.50781(14) 0.1256(6) 0.0547(17) Uani 0.731(6) 1 d D . P A 7
H13A H 0.390111 0.487022 0.106646 0.082 Uiso 0.731(6) 1 calc R U P A 7
H13B H 0.455828 0.506882 0.198723 0.082 Uiso 0.731(6) 1 calc R U P A 7
H13C H 0.492948 0.510071 0.083145 0.082 Uiso 0.731(6) 1 calc R U P A 7
C14A C 0.3012(5) 0.53697(15) -0.0026(4) 0.0463(14) Uani 0.731(6) 1 d D . P A 7
H14A H 0.358085 0.538874 -0.051923 0.069 Uiso 0.731(6) 1 calc R U P A 7
H14B H 0.249299 0.555714 -0.013075 0.069 Uiso 0.731(6) 1 calc R U P A 7
H14C H 0.262240 0.515498 -0.013394 0.069 Uiso 0.731(6) 1 calc R U P A 7
C11B C 0.3310(14) 0.5427(4) 0.0873(15) 0.044(4) Uani 0.269(6) 1 d D . P A 8
C12B C 0.277(4) 0.5382(13) 0.1903(16) 0.0467(19) Uani 0.269(6) 1 d D . P A 8
H12D H 0.226152 0.519004 0.184760 0.070 Uiso 0.269(6) 1 calc R U P A 8
H12E H 0.235910 0.558768 0.205428 0.070 Uiso 0.269(6) 1 calc R U P A 8
H12F H 0.333117 0.534103 0.246025 0.070 Uiso 0.269(6) 1 calc R U P A 8
C13B C 0.3750(16) 0.5077(4) 0.0565(15) 0.0547(17) Uani 0.269(6) 1 d D . P A 8
H13D H 0.313328 0.492302 0.041297 0.082 Uiso 0.269(6) 1 calc R U P A 8
H13E H 0.422643 0.498605 0.113606 0.082 Uiso 0.269(6) 1 calc R U P A 8
H13F H 0.416782 0.510093 -0.004948 0.082 Uiso 0.269(6) 1 calc R U P A 8
C14B C 0.2407(14) 0.5529(4) 0.0045(12) 0.0463(14) Uani 0.269(6) 1 d D . P A 8
H14D H 0.273953 0.558146 -0.060236 0.069 Uiso 0.269(6) 1 calc R U P A 8
H14E H 0.201776 0.572752 0.028014 0.069 Uiso 0.269(6) 1 calc R U P A 8
H14F H 0.189026 0.534111 -0.006915 0.069 Uiso 0.269(6) 1 calc R U P A 8
C15 C 0.1692(2) 0.68933(9) -0.0702(2) 0.0244(7) Uani 1 1 d . . . . .
C16 C 0.0865(3) 0.69807(11) 0.0100(3) 0.0377(9) Uani 1 1 d . . . . .
H16A H 0.014327 0.702095 -0.025337 0.057 Uiso 1 1 calc R U . . .
H16B H 0.110746 0.718444 0.047882 0.057 Uiso 1 1 calc R U . . .
H16C H 0.081735 0.679245 0.058548 0.057 Uiso 1 1 calc R U . . .
C17 C 0.1718(3) 0.71831(10) -0.1485(3) 0.0345(8) Uani 1 1 d . . . . .
H17A H 0.225923 0.713298 -0.198668 0.052 Uiso 1 1 calc R U . . .
H17B H 0.191773 0.739345 -0.112138 0.052 Uiso 1 1 calc R U . . .
H17C H 0.099265 0.720790 -0.184638 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1317(3) 0.65719(11) -0.1274(3) 0.0398(10) Uani 1 1 d . . . . .
H18A H 0.059315 0.660906 -0.162589 0.060 Uiso 1 1 calc R U . . .
H18B H 0.127616 0.638629 -0.077812 0.060 Uiso 1 1 calc R U . . .
H18C H 0.184207 0.651421 -0.178430 0.060 Uiso 1 1 calc R U . . .
C19 C 0.3840(3) 0.71831(9) 0.0407(3) 0.0320(8) Uani 1 1 d . . . . .
C20 C 0.4329(4) 0.73823(10) -0.0473(3) 0.0452(11) Uani 1 1 d . . . . .
H20A H 0.483200 0.723672 -0.082731 0.068 Uiso 1 1 calc R U . . .
H20B H 0.472783 0.757915 -0.018592 0.068 Uiso 1 1 calc R U . . .
H20C H 0.373695 0.745772 -0.096698 0.068 Uiso 1 1 calc R U . . .
C21 C 0.3155(5) 0.74228(11) 0.1007(4) 0.0573(13) Uani 1 1 d . . . . .
H21A H 0.257197 0.751910 0.054180 0.086 Uiso 1 1 calc R U . . .
H21B H 0.362116 0.760481 0.130073 0.086 Uiso 1 1 calc R U . . .
H21C H 0.283039 0.729941 0.156507 0.086 Uiso 1 1 calc R U . . .
C22 C 0.4793(4) 0.70435(12) 0.1108(4) 0.0509(12) Uani 1 1 d . . . . .
H22A H 0.525323 0.689938 0.070246 0.076 Uiso 1 1 calc R U . . .
H22B H 0.450294 0.691052 0.166588 0.076 Uiso 1 1 calc R U . . .
H22C H 0.523084 0.723123 0.140506 0.076 Uiso 1 1 calc R U . . .
C23 C 0.0901(3) 0.61885(11) 0.1786(3) 0.0341(8) Uani 1 1 d . . . . .
H23A H 0.062617 0.629466 0.113698 0.051 Uiso 1 1 calc R U . . .
H23B H 0.041301 0.624406 0.233109 0.051 Uiso 1 1 calc R U . . .
H23C H 0.092412 0.594301 0.169565 0.051 Uiso 1 1 calc R U . . .
C24 C 0.2033(3) 0.67667(10) 0.2633(3) 0.0348(8) Uani 1 1 d . . . . .
H24A H 0.170833 0.690716 0.206997 0.052 Uiso 1 1 calc R U . . .
H24B H 0.272830 0.686632 0.290015 0.052 Uiso 1 1 calc R U . . .
H24C H 0.152986 0.675432 0.318850 0.052 Uiso 1 1 calc R U . . .
C25 C 0.2542(3) 0.61371(11) 0.3401(3) 0.0380(9) Uani 1 1 d . . . . .
H25A H 0.264872 0.589465 0.329464 0.057 Uiso 1 1 calc R U . . .
H25B H 0.191644 0.617199 0.382276 0.057 Uiso 1 1 calc R U . . .
H25C H 0.320246 0.623336 0.375604 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8320(2) 0.65087(7) 0.4889(2) 0.0144(5) Uani 1 1 d . . . . .
C27 C 0.7215(2) 0.65830(7) 0.5020(2) 0.0172(5) Uani 1 1 d . . . . .
H27 H 0.689444 0.650387 0.562127 0.021 Uiso 1 1 calc R U . . .
C28 C 0.6579(2) 0.67682(8) 0.4298(2) 0.0196(6) Uani 1 1 d D U . . .
C29 C 0.6997(2) 0.68828(8) 0.3390(2) 0.0187(6) Uani 1 1 d . . . . .
H29 H 0.655828 0.700810 0.289422 0.022 Uiso 1 1 calc R U . . .
C30 C 0.8079(2) 0.68070(7) 0.3239(2) 0.0171(5) Uani 1 1 d . . . . .
C31 C 0.8720(2) 0.66243(7) 0.3965(2) 0.0155(5) Uani 1 1 d . . . . .
H31 H 0.945775 0.657571 0.383040 0.019 Uiso 1 1 calc R U . . .
C32A C 0.5431(6) 0.6861(2) 0.4532(7) 0.0263(8) Uani 0.589(12) 1 d D U P B 1
F1A F 0.4863(5) 0.6997(3) 0.3754(5) 0.096(5) Uani 0.589(12) 1 d D U P B 1
F2A F 0.5379(4) 0.7068(2) 0.5292(6) 0.074(3) Uani 0.589(12) 1 d D U P B 1
F3A F 0.4874(5) 0.65991(14) 0.4803(9) 0.079(3) Uani 0.589(12) 1 d D U P B 1
C32B C 0.5401(9) 0.6837(3) 0.4468(9) 0.0263(8) Uani 0.411(12) 1 d D U P B 2
F4A F 0.5098(8) 0.6742(5) 0.5356(7) 0.100(6) Uani 0.411(12) 1 d D U P B 2
F5A F 0.4713(5) 0.6692(3) 0.3796(8) 0.069(4) Uani 0.411(12) 1 d D U P B 2
F6A F 0.5158(7) 0.71538(17) 0.4388(14) 0.086(5) Uani 0.411(12) 1 d D U P B 2
C33 C 0.8547(3) 0.69142(8) 0.2254(2) 0.0226(6) Uani 1 1 d . . . . .
C34 C 0.8686(2) 0.63157(8) 0.6890(2) 0.0174(5) Uani 1 1 d . . . . .
C35 C 0.8326(2) 0.66260(8) 0.7252(2) 0.0181(6) Uani 1 1 d . . . . .
H35 H 0.823654 0.680936 0.678105 0.022 Uiso 1 1 calc R U . . .
C36 C 0.8093(2) 0.66765(8) 0.8282(2) 0.0207(6) Uani 1 1 d . . . . .
C37 C 0.8246(2) 0.64177(9) 0.8999(2) 0.0224(6) Uani 1 1 d . . . . .
H37 H 0.809133 0.645099 0.969960 0.027 Uiso 1 1 calc R U . . .
C38 C 0.8626(2) 0.61119(8) 0.8671(2) 0.0216(6) Uani 1 1 d . . . . .
C39 C 0.8843(2) 0.60600(8) 0.7638(2) 0.0196(6) Uani 1 1 d . . . . .
H39 H 0.910467 0.584572 0.743613 0.024 Uiso 1 1 calc R U . . .
C40 C 0.7683(3) 0.70165(9) 0.8589(3) 0.0290(7) Uani 1 1 d . . . . .
C41 C 0.8835(3) 0.58280(9) 0.9417(3) 0.0289(7) Uani 1 1 d . . . . .
C42 C 0.8734(2) 0.58811(7) 0.5270(2) 0.0168(5) Uani 1 1 d . . . . .
C43 C 0.9325(3) 0.57257(8) 0.4513(2) 0.0215(6) Uani 1 1 d . . . . .
H43 H 0.993497 0.584116 0.426427 0.026 Uiso 1 1 calc R U . . .
C44 C 0.9053(3) 0.54089(9) 0.4113(3) 0.0288(7) Uani 1 1 d . . . . .
C45 C 0.8161(3) 0.52358(8) 0.4445(3) 0.0333(8) Uani 1 1 d . . . . .
H45 H 0.797285 0.501854 0.417794 0.040 Uiso 1 1 calc R U . . .
C46 C 0.7552(3) 0.53858(9) 0.5174(3) 0.0306(8) Uani 1 1 d D U . . .
C47 C 0.7833(2) 0.57001(8) 0.5582(3) 0.0228(6) Uani 1 1 d . . . . .
H47 H 0.739959 0.579516 0.608953 0.027 Uiso 1 1 calc R U . . .
C48 C 0.9732(4) 0.52577(10) 0.3310(3) 0.0442(10) Uani 1 1 d . . . . .
C49A C 0.6577(8) 0.5191(3) 0.5330(7) 0.0310(13) Uani 0.459(6) 1 d D U P C 3
F1B F 0.5934(7) 0.5371(2) 0.5886(9) 0.094(4) Uani 0.459(6) 1 d D U P C 3
F2B F 0.6825(10) 0.4909(3) 0.5837(9) 0.073(4) Uani 0.459(6) 1 d D U P C 3
F3B F 0.5978(4) 0.50892(15) 0.4499(4) 0.0465(17) Uani 0.459(6) 1 d D U P C 3
C49B C 0.6547(7) 0.5221(2) 0.5717(6) 0.0310(13) Uani 0.541(6) 1 d D U P C 4
F4B F 0.6565(7) 0.48867(17) 0.5585(7) 0.0428(18) Uani 0.541(6) 1 d D U P C 4
F5B F 0.5605(4) 0.53326(17) 0.5281(6) 0.069(3) Uani 0.541(6) 1 d D U P C 4
F6B F 0.6500(4) 0.52768(12) 0.6719(4) 0.0490(15) Uani 0.541(6) 1 d D U P C 4
C50 C 1.0345(2) 0.63337(7) 0.5760(2) 0.0149(5) Uani 1 1 d . . . . .
C51 C 1.1095(2) 0.60744(7) 0.6020(2) 0.0176(5) Uani 1 1 d . . . . .
H51 H 1.082936 0.585137 0.610474 0.021 Uiso 1 1 calc R U . . .
C52 C 1.2214(2) 0.61340(8) 0.6156(2) 0.0192(6) Uani 1 1 d . . . . .
C53 C 1.2640(2) 0.64560(8) 0.6064(2) 0.0197(6) Uani 1 1 d . . . . .
H53 H 1.340592 0.649636 0.616017 0.024 Uiso 1 1 calc R U . . .
C54 C 1.1913(2) 0.67170(7) 0.5828(2) 0.0158(5) Uani 1 1 d . . . . .
C55 C 1.0789(2) 0.66564(7) 0.5671(2) 0.0162(5) Uani 1 1 d . . . . .
H55 H 1.031292 0.684026 0.549811 0.019 Uiso 1 1 calc R U . . .
C56 C 1.2975(3) 0.58453(9) 0.6431(3) 0.0343(8) Uani 1 1 d . . . . .
C57 C 1.2356(3) 0.70665(8) 0.5709(2) 0.0228(6) Uani 1 1 d . . . . .
B1 B 0.9024(2) 0.62604(8) 0.5701(2) 0.0149(6) 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 C1 2.054(3) . ?
Ir1 P1 2.3235(9) . ?
Ir1 P2 2.3425(8) . ?
Ir1 P3 2.3717(8) . ?
Ir1 H1 1.25(6) . ?
P1 O1 1.648(3) . ?
P1 C11A 1.853(6) . ?
P1 C7B 1.859(15) . ?
P1 C11B 1.890(15) . ?
P1 C7A 1.891(6) . ?
P2 O2 1.643(2) . ?
P2 C15 1.854(3) . ?
P2 C19 1.873(3) . ?
P3 C24 1.816(4) . ?
P3 C23 1.825(4) . ?
P3 C25 1.828(4) . ?
F4 C33 1.333(4) . ?
F5 C33 1.322(4) . ?
F6 C33 1.339(4) . ?
F7 C40 1.329(4) . ?
F8 C40 1.346(4) . ?
F9 C40 1.332(4) . ?
F10 C41 1.330(4) . ?
F11 C41 1.337(4) . ?
F12 C41 1.334(4) . ?
F13 C48 1.306(5) . ?
F14 C48 1.340(6) . ?
F15 C48 1.302(5) . ?
F19 C56 1.342(5) . ?
F20 C56 1.336(4) . ?
F21 C56 1.316(4) . ?
F22 C57 1.338(4) . ?
F23 C57 1.341(4) . ?
F24 C57 1.336(4) . ?
O1 C2 1.383(4) . ?
O2 C6 1.378(4) . ?
C1 C2 1.391(4) . ?
C1 C6 1.392(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.381(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C7A C8A 1.523(8) . ?
C7A C10A 1.529(7) . ?
C7A C9A 1.539(7) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C7B C10B 1.515(14) . ?
C7B C9B 1.518(13) . ?
C7B C8B 1.520(14) . ?
C8B H8BD 0.9800 . ?
C8B H8BE 0.9800 . ?
C8B H8BF 0.9800 . ?
C9B H9BD 0.9800 . ?
C9B H9BE 0.9800 . ?
C9B H9BF 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11A C14A 1.522(7) . ?
C11A C12A 1.529(9) . ?
C11A C13A 1.533(8) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C11B C14B 1.541(13) . ?
C11B C12B 1.542(14) . ?
C11B C13B 1.549(13) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15 C18 1.528(5) . ?
C15 C17 1.534(5) . ?
C15 C16 1.539(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.515(6) . ?
C19 C22 1.532(5) . ?
C19 C20 1.541(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.402(4) . ?
C26 C27 1.405(4) . ?
C26 B1 1.642(4) . ?
C27 C28 1.387(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(4) . ?
C28 C32B 1.498(11) . ?
C28 C32A 1.502(8) . ?
C29 C30 1.383(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(4) . ?
C30 C33 1.497(4) . ?
C31 H31 0.9500 . ?
C32A F2A 1.288(9) . ?
C32A F3A 1.301(9) . ?
C32A F1A 1.302(9) . ?
C32B F4A 1.289(11) . ?
C32B F6A 1.293(11) . ?
C32B F5A 1.302(11) . ?
C34 C35 1.397(4) . ?
C34 C39 1.407(4) . ?
C34 B1 1.638(4) . ?
C35 C36 1.399(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(4) . ?
C36 C40 1.500(5) . ?
C37 C38 1.375(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(4) . ?
C38 C41 1.494(4) . ?
C39 H39 0.9500 . ?
C42 C47 1.398(4) . ?
C42 C43 1.401(4) . ?
C42 B1 1.633(4) . ?
C43 C44 1.389(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(5) . ?
C44 C48 1.500(5) . ?
C45 C46 1.377(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(5) . ?
C46 C49A 1.446(11) . ?
C46 C49B 1.597(9) . ?
C47 H47 0.9500 . ?
C49A F1B 1.314(9) . ?
C49A F2B 1.321(10) . ?
C49A F3B 1.325(9) . ?
C49B F6B 1.323(8) . ?
C49B F5B 1.325(9) . ?
C49B F4B 1.335(9) . ?
C50 C55 1.396(4) . ?
C50 C51 1.403(4) . ?
C50 B1 1.639(4) . ?
C51 C52 1.389(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.386(4) . ?
C52 C56 1.503(5) . ?
C53 C54 1.385(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.396(4) . ?
C54 C57 1.498(4) . ?
C55 H55 0.9500 . ?

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 P1 78.02(8) . . ?
C1 Ir1 P2 78.19(8) . . ?
P1 Ir1 P2 156.13(3) . . ?
C1 Ir1 P3 175.79(8) . . ?
P1 Ir1 P3 103.09(3) . . ?
P2 Ir1 P3 100.78(3) . . ?
C1 Ir1 H1 92(3) . . ?
P1 Ir1 H1 87(3) . . ?
P2 Ir1 H1 96(3) . . ?
P3 Ir1 H1 84(3) . . ?
O1 P1 C11A 98.6(3) . . ?
O1 P1 C7B 98.0(7) . . ?
O1 P1 C11B 98.0(6) . . ?
O1 P1 C7A 97.9(2) . . ?
O1 P1 Ir1 105.37(9) . . ?
C11A P1 Ir1 120.8(2) . . ?
C7B P1 Ir1 124.3(5) . . ?
C11B P1 Ir1 109.5(5) . . ?
C7A P1 Ir1 113.33(18) . . ?
O2 P2 C15 96.97(14) . . ?
O2 P2 C19 98.28(16) . . ?
C15 P2 C19 114.10(16) . . ?
O2 P2 Ir1 104.25(8) . . ?
C15 P2 Ir1 121.45(11) . . ?
C19 P2 Ir1 115.74(11) . . ?
C24 P3 C23 103.35(18) . . ?
C24 P3 C25 97.57(19) . . ?
C23 P3 C25 100.50(18) . . ?
C24 P3 Ir1 117.02(13) . . ?
C23 P3 Ir1 112.43(11) . . ?
C25 P3 Ir1 122.95(13) . . ?
C2 O1 P1 116.1(2) . . ?
C6 O2 P2 116.53(19) . . ?
C2 C1 C6 114.9(3) . . ?
C2 C1 Ir1 122.9(2) . . ?
C6 C1 Ir1 122.2(2) . . ?
C3 C2 O1 118.6(3) . . ?
C3 C2 C1 123.9(3) . . ?
O1 C2 C1 117.5(3) . . ?
C2 C3 C4 118.2(3) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 117.8(3) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
O2 C6 C5 118.3(3) . . ?
O2 C6 C1 117.8(3) . . ?
C5 C6 C1 123.9(3) . . ?
C8A C7A C10A 109.1(6) . . ?
C8A C7A C9A 109.3(7) . . ?
C10A C7A C9A 107.8(5) . . ?
C8A C7A P1 110.8(11) . . ?
C10A C7A P1 105.6(4) . . ?
C9A C7A P1 114.1(5) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C10B C7B C9B 110.9(12) . . ?
C10B C7B C8B 110.4(14) . . ?
C9B C7B C8B 110.8(13) . . ?
C10B C7B P1 99.8(11) . . ?
C9B C7B P1 110.8(12) . . ?
C8B C7B P1 114(3) . . ?
C7B C8B H8BD 109.5 . . ?
C7B C8B H8BE 109.5 . . ?
H8BD C8B H8BE 109.5 . . ?
C7B C8B H8BF 109.5 . . ?
H8BD C8B H8BF 109.5 . . ?
H8BE C8B H8BF 109.5 . . ?
C7B C9B H9BD 109.5 . . ?
C7B C9B H9BE 109.5 . . ?
H9BD C9B H9BE 109.5 . . ?
C7B C9B H9BF 109.5 . . ?
H9BD C9B H9BF 109.5 . . ?
H9BE C9B H9BF 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C14A C11A C12A 109.0(6) . . ?
C14A C11A C13A 109.5(5) . . ?
C12A C11A C13A 110.1(6) . . ?
C14A C11A P1 104.4(4) . . ?
C12A C11A P1 113.0(9) . . ?
C13A C11A P1 110.7(5) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C11A C14A H14A 109.5 . . ?
C11A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C11A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C14B C11B C12B 107.6(13) . . ?
C14B C11B C13B 107.3(11) . . ?
C12B C11B C13B 107.4(13) . . ?
C14B C11B P1 111.0(11) . . ?
C12B C11B P1 105(3) . . ?
C13B C11B P1 118.1(12) . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C11B C14B H14D 109.5 . . ?
C11B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C11B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C18 C15 C17 108.7(3) . . ?
C18 C15 C16 109.0(3) . . ?
C17 C15 C16 108.8(3) . . ?
C18 C15 P2 106.0(3) . . ?
C17 C15 P2 111.3(2) . . ?
C16 C15 P2 112.9(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C22 110.3(4) . . ?
C21 C19 C20 108.4(3) . . ?
C22 C19 C20 107.9(3) . . ?
C21 C19 P2 114.2(3) . . ?
C22 C19 P2 105.0(3) . . ?
C20 C19 P2 111.0(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P3 C23 H23A 109.5 . . ?
P3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P3 C24 H24A 109.5 . . ?
P3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
P3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P3 C25 H25A 109.5 . . ?
P3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 115.5(3) . . ?
C31 C26 B1 123.0(2) . . ?
C27 C26 B1 121.0(2) . . ?
C28 C27 C26 122.0(3) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 121.4(3) . . ?
C27 C28 C32B 119.9(5) . . ?
C29 C28 C32B 118.6(5) . . ?
C27 C28 C32A 118.8(4) . . ?
C29 C28 C32A 119.7(4) . . ?
C30 C29 C28 117.4(3) . . ?
C30 C29 H29 121.3 . . ?
C28 C29 H29 121.3 . . ?
C29 C30 C31 121.3(3) . . ?
C29 C30 C33 119.0(3) . . ?
C31 C30 C33 119.7(3) . . ?
C30 C31 C26 122.4(3) . . ?
C30 C31 H31 118.8 . . ?
C26 C31 H31 118.8 . . ?
F2A C32A F3A 104.3(7) . . ?
F2A C32A F1A 106.1(8) . . ?
F3A C32A F1A 106.1(8) . . ?
F2A C32A C28 113.9(6) . . ?
F3A C32A C28 112.0(7) . . ?
F1A C32A C28 113.7(6) . . ?
F4A C32B F6A 106.0(11) . . ?
F4A C32B F5A 105.0(10) . . ?
F6A C32B F5A 103.8(10) . . ?
F4A C32B C28 114.6(9) . . ?
F6A C32B C28 112.5(9) . . ?
F5A C32B C28 114.0(8) . . ?
F5 C33 F4 106.9(3) . . ?
F5 C33 F6 106.2(3) . . ?
F4 C33 F6 105.1(3) . . ?
F5 C33 C30 113.5(3) . . ?
F4 C33 C30 112.6(3) . . ?
F6 C33 C30 112.0(3) . . ?
C35 C34 C39 115.7(3) . . ?
C35 C34 B1 122.6(3) . . ?
C39 C34 B1 121.4(3) . . ?
C34 C35 C36 122.4(3) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 C40 121.1(3) . . ?
C35 C36 C40 118.4(3) . . ?
C38 C37 C36 118.4(3) . . ?
C38 C37 H37 120.8 . . ?
C36 C37 H37 120.8 . . ?
C37 C38 C39 121.1(3) . . ?
C37 C38 C41 120.6(3) . . ?
C39 C38 C41 118.3(3) . . ?
C38 C39 C34 121.9(3) . . ?
C38 C39 H39 119.0 . . ?
C34 C39 H39 119.0 . . ?
F7 C40 F9 106.5(3) . . ?
F7 C40 F8 107.2(3) . . ?
F9 C40 F8 104.9(3) . . ?
F7 C40 C36 113.3(3) . . ?
F9 C40 C36 112.5(3) . . ?
F8 C40 C36 111.9(3) . . ?
F10 C41 F12 106.9(3) . . ?
F10 C41 F11 106.3(3) . . ?
F12 C41 F11 105.1(3) . . ?
F10 C41 C38 112.7(3) . . ?
F12 C41 C38 113.0(3) . . ?
F11 C41 C38 112.2(3) . . ?
C47 C42 C43 115.6(3) . . ?
C47 C42 B1 122.0(3) . . ?
C43 C42 B1 122.2(2) . . ?
C44 C43 C42 122.4(3) . . ?
C44 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 C48 120.3(3) . . ?
C43 C44 C48 119.3(3) . . ?
C46 C45 C44 118.4(3) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
C45 C46 C47 121.2(3) . . ?
C45 C46 C49A 110.9(5) . . ?
C47 C46 C49A 127.6(5) . . ?
C45 C46 C49B 126.5(4) . . ?
C47 C46 C49B 112.1(4) . . ?
C46 C47 C42 122.0(3) . . ?
C46 C47 H47 119.0 . . ?
C42 C47 H47 119.0 . . ?
F15 C48 F13 109.2(4) . . ?
F15 C48 F14 103.3(4) . . ?
F13 C48 F14 103.0(4) . . ?
F15 C48 C44 113.4(4) . . ?
F13 C48 C44 114.3(4) . . ?
F14 C48 C44 112.7(3) . . ?
F1B C49A F2B 108.2(11) . . ?
F1B C49A F3B 107.0(9) . . ?
F2B C49A F3B 104.1(8) . . ?
F1B C49A C46 108.5(7) . . ?
F2B C49A C46 110.9(8) . . ?
F3B C49A C46 117.7(7) . . ?
F6B C49B F5B 105.6(7) . . ?
F6B C49B F4B 107.1(7) . . ?
F5B C49B F4B 107.3(8) . . ?
F6B C49B C46 116.8(6) . . ?
F5B C49B C46 110.4(6) . . ?
F4B C49B C46 109.2(7) . . ?
C55 C50 C51 116.0(3) . . ?
C55 C50 B1 123.1(2) . . ?
C51 C50 B1 120.6(2) . . ?
C52 C51 C50 121.9(3) . . ?
C52 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C53 C52 C51 121.3(3) . . ?
C53 C52 C56 119.3(3) . . ?
C51 C52 C56 119.4(3) . . ?
C54 C53 C52 117.7(3) . . ?
C54 C53 H53 121.1 . . ?
C52 C53 H53 121.1 . . ?
C53 C54 C55 121.1(3) . . ?
C53 C54 C57 118.7(3) . . ?
C55 C54 C57 120.2(3) . . ?
C50 C55 C54 122.0(3) . . ?
C50 C55 H55 119.0 . . ?
C54 C55 H55 119.0 . . ?
F21 C56 F20 106.7(3) . . ?
F21 C56 F19 108.0(4) . . ?
F20 C56 F19 105.5(3) . . ?
F21 C56 C52 111.9(3) . . ?
F20 C56 C52 112.4(3) . . ?
F19 C56 C52 111.9(3) . . ?
F24 C57 F22 105.7(3) . . ?
F24 C57 F23 107.3(3) . . ?
F22 C57 F23 106.5(2) . . ?
F24 C57 C54 112.2(3) . . ?
F22 C57 C54 112.5(3) . . ?
F23 C57 C54 112.3(2) . . ?
C42 B1 C34 112.5(2) . . ?
C42 B1 C50 111.7(2) . . ?
C34 B1 C50 104.1(2) . . ?
C42 B1 C26 103.8(2) . . ?
C34 B1 C26 111.6(2) . . ?
C50 B1 C26 113.4(2) . . ?

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
C11A P1 O1 C2 128.8(3) . . . . ?
C7B P1 O1 C2 -125.6(5) . . . . ?
C11B P1 O1 C2 116.3(5) . . . . ?
C7A P1 O1 C2 -113.5(3) . . . . ?
Ir1 P1 O1 C2 3.5(3) . . . . ?
C15 P2 O2 C6 -135.5(2) . . . . ?
C19 P2 O2 C6 108.8(2) . . . . ?
Ir1 P2 O2 C6 -10.6(2) . . . . ?
P1 O1 C2 C3 177.4(3) . . . . ?
P1 O1 C2 C1 -3.7(4) . . . . ?
C6 C1 C2 C3 1.4(5) . . . . ?
Ir1 C1 C2 C3 -179.1(3) . . . . ?
C6 C1 C2 O1 -177.4(3) . . . . ?
Ir1 C1 C2 O1 2.1(4) . . . . ?
O1 C2 C3 C4 179.4(3) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
P2 O2 C6 C5 -171.1(2) . . . . ?
P2 O2 C6 C1 10.0(4) . . . . ?
C4 C5 C6 O2 -176.4(3) . . . . ?
C4 C5 C6 C1 2.5(5) . . . . ?
C2 C1 C6 O2 175.9(3) . . . . ?
Ir1 C1 C6 O2 -3.6(4) . . . . ?
C2 C1 C6 C5 -2.9(4) . . . . ?
Ir1 C1 C6 C5 177.5(2) . . . . ?
O1 P1 C7A C8A -162.0(5) . . . . ?
Ir1 P1 C7A C8A 87.5(5) . . . . ?
O1 P1 C7A C10A 80.1(4) . . . . ?
Ir1 P1 C7A C10A -30.5(5) . . . . ?
O1 P1 C7A C9A -38.1(4) . . . . ?
Ir1 P1 C7A C9A -148.7(4) . . . . ?
O1 P1 C7B C10B 55.6(11) . . . . ?
Ir1 P1 C7B C10B -59.2(13) . . . . ?
O1 P1 C7B C9B -61.3(12) . . . . ?
Ir1 P1 C7B C9B -176.1(9) . . . . ?
O1 P1 C7B C8B 173.2(12) . . . . ?
Ir1 P1 C7B C8B 58.4(14) . . . . ?
O1 P1 C11A C14A -54.8(5) . . . . ?
Ir1 P1 C11A C14A 58.9(5) . . . . ?
O1 P1 C11A C12A -173.0(5) . . . . ?
Ir1 P1 C11A C12A -59.3(6) . . . . ?
O1 P1 C11A C13A 63.0(5) . . . . ?
Ir1 P1 C11A C13A 176.7(4) . . . . ?
O1 P1 C11B C14B -81.0(12) . . . . ?
Ir1 P1 C11B C14B 28.5(14) . . . . ?
O1 P1 C11B C12B 163.1(11) . . . . ?
Ir1 P1 C11B C12B -87.4(11) . . . . ?
O1 P1 C11B C13B 43.6(13) . . . . ?
Ir1 P1 C11B C13B 153.1(11) . . . . ?
O2 P2 C15 C18 65.5(2) . . . . ?
C19 P2 C15 C18 167.8(2) . . . . ?
Ir1 P2 C15 C18 -45.9(3) . . . . ?
O2 P2 C15 C17 -52.5(3) . . . . ?
C19 P2 C15 C17 49.8(3) . . . . ?
Ir1 P2 C15 C17 -164.0(2) . . . . ?
O2 P2 C15 C16 -175.2(3) . . . . ?
C19 P2 C15 C16 -72.9(3) . . . . ?
Ir1 P2 C15 C16 73.3(3) . . . . ?
O2 P2 C19 C21 145.5(3) . . . . ?
C15 P2 C19 C21 44.0(3) . . . . ?
Ir1 P2 C19 C21 -104.3(3) . . . . ?
O2 P2 C19 C22 -93.6(3) . . . . ?
C15 P2 C19 C22 164.9(3) . . . . ?
Ir1 P2 C19 C22 16.6(3) . . . . ?
O2 P2 C19 C20 22.7(3) . . . . ?
C15 P2 C19 C20 -78.8(3) . . . . ?
Ir1 P2 C19 C20 132.9(3) . . . . ?
C31 C26 C27 C28 -2.1(4) . . . . ?
B1 C26 C27 C28 -174.4(3) . . . . ?
C26 C27 C28 C29 1.7(5) . . . . ?
C26 C27 C28 C32B 179.2(6) . . . . ?
C26 C27 C28 C32A -175.2(5) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C32B C28 C29 C30 -178.1(6) . . . . ?
C32A C28 C29 C30 176.3(5) . . . . ?
C28 C29 C30 C31 -0.1(4) . . . . ?
C28 C29 C30 C33 177.6(3) . . . . ?
C29 C30 C31 C26 -0.5(4) . . . . ?
C33 C30 C31 C26 -178.2(3) . . . . ?
C27 C26 C31 C30 1.6(4) . . . . ?
B1 C26 C31 C30 173.7(3) . . . . ?
C27 C28 C32A F2A 66.4(9) . . . . ?
C29 C28 C32A F2A -110.5(8) . . . . ?
C27 C28 C32A F3A -51.7(9) . . . . ?
C29 C28 C32A F3A 131.4(7) . . . . ?
C27 C28 C32A F1A -171.9(8) . . . . ?
C29 C28 C32A F1A 11.2(10) . . . . ?
C27 C28 C32B F4A 6.8(14) . . . . ?
C29 C28 C32B F4A -175.6(11) . . . . ?
C27 C28 C32B F6A 128.0(11) . . . . ?
C29 C28 C32B F6A -54.4(13) . . . . ?
C27 C28 C32B F5A -114.2(10) . . . . ?
C29 C28 C32B F5A 63.4(12) . . . . ?
C29 C30 C33 F5 16.3(4) . . . . ?
C31 C30 C33 F5 -166.0(3) . . . . ?
C29 C30 C33 F4 137.9(3) . . . . ?
C31 C30 C33 F4 -44.3(4) . . . . ?
C29 C30 C33 F6 -103.9(3) . . . . ?
C31 C30 C33 F6 73.9(4) . . . . ?
C39 C34 C35 C36 -2.5(4) . . . . ?
B1 C34 C35 C36 -176.6(3) . . . . ?
C34 C35 C36 C37 2.0(5) . . . . ?
C34 C35 C36 C40 -178.4(3) . . . . ?
C35 C36 C37 C38 -0.2(4) . . . . ?
C40 C36 C37 C38 -179.8(3) . . . . ?
C36 C37 C38 C39 -0.7(5) . . . . ?
C36 C37 C38 C41 178.2(3) . . . . ?
C37 C38 C39 C34 0.1(5) . . . . ?
C41 C38 C39 C34 -179.0(3) . . . . ?
C35 C34 C39 C38 1.5(4) . . . . ?
B1 C34 C39 C38 175.6(3) . . . . ?
C37 C36 C40 F7 -12.3(5) . . . . ?
C35 C36 C40 F7 168.1(3) . . . . ?
C37 C36 C40 F9 -133.1(3) . . . . ?
C35 C36 C40 F9 47.3(4) . . . . ?
C37 C36 C40 F8 109.1(3) . . . . ?
C35 C36 C40 F8 -70.5(4) . . . . ?
C37 C38 C41 F10 128.1(3) . . . . ?
C39 C38 C41 F10 -52.9(4) . . . . ?
C37 C38 C41 F12 6.7(5) . . . . ?
C39 C38 C41 F12 -174.3(3) . . . . ?
C37 C38 C41 F11 -112.0(3) . . . . ?
C39 C38 C41 F11 67.1(4) . . . . ?
C47 C42 C43 C44 -1.4(4) . . . . ?
B1 C42 C43 C44 -177.3(3) . . . . ?
C42 C43 C44 C45 1.0(5) . . . . ?
C42 C43 C44 C48 -179.5(3) . . . . ?
C43 C44 C45 C46 0.3(5) . . . . ?
C48 C44 C45 C46 -179.1(4) . . . . ?
C44 C45 C46 C47 -1.2(5) . . . . ?
C44 C45 C46 C49A 172.5(5) . . . . ?
C44 C45 C46 C49B -175.5(4) . . . . ?
C45 C46 C47 C42 0.8(5) . . . . ?
C49A C46 C47 C42 -171.8(5) . . . . ?
C49B C46 C47 C42 175.8(4) . . . . ?
C43 C42 C47 C46 0.6(4) . . . . ?
B1 C42 C47 C46 176.4(3) . . . . ?
C45 C44 C48 F15 101.8(5) . . . . ?
C43 C44 C48 F15 -77.7(5) . . . . ?
C45 C44 C48 F13 -24.3(6) . . . . ?
C43 C44 C48 F13 156.3(4) . . . . ?
C45 C44 C48 F14 -141.4(4) . . . . ?
C43 C44 C48 F14 39.1(5) . . . . ?
C45 C46 C49A F1B -169.1(8) . . . . ?
C47 C46 C49A F1B 4.1(11) . . . . ?
C45 C46 C49A F2B 72.2(9) . . . . ?
C47 C46 C49A F2B -114.6(9) . . . . ?
C45 C46 C49A F3B -47.5(9) . . . . ?
C47 C46 C49A F3B 125.8(7) . . . . ?
C45 C46 C49B F6B 138.7(6) . . . . ?
C47 C46 C49B F6B -36.0(8) . . . . ?
C45 C46 C49B F5B -100.7(7) . . . . ?
C47 C46 C49B F5B 84.6(7) . . . . ?
C45 C46 C49B F4B 17.1(8) . . . . ?
C47 C46 C49B F4B -157.6(6) . . . . ?
C55 C50 C51 C52 -1.4(4) . . . . ?
B1 C50 C51 C52 -174.8(3) . . . . ?
C50 C51 C52 C53 1.5(4) . . . . ?
C50 C51 C52 C56 -179.8(3) . . . . ?
C51 C52 C53 C54 -0.2(4) . . . . ?
C56 C52 C53 C54 -178.9(3) . . . . ?
C52 C53 C54 C55 -1.0(4) . . . . ?
C52 C53 C54 C57 -179.1(3) . . . . ?
C51 C50 C55 C54 0.2(4) . . . . ?
B1 C50 C55 C54 173.4(2) . . . . ?
C53 C54 C55 C50 1.1(4) . . . . ?
C57 C54 C55 C50 179.1(3) . . . . ?
C53 C52 C56 F21 -150.9(4) . . . . ?
C51 C52 C56 F21 30.4(5) . . . . ?
C53 C52 C56 F20 -30.7(4) . . . . ?
C51 C52 C56 F20 150.6(3) . . . . ?
C53 C52 C56 F19 87.8(4) . . . . ?
C51 C52 C56 F19 -90.9(4) . . . . ?
C53 C54 C57 F24 87.9(4) . . . . ?
C55 C54 C57 F24 -90.1(3) . . . . ?
C53 C54 C57 F22 -31.1(4) . . . . ?
C55 C54 C57 F22 150.8(3) . . . . ?
C53 C54 C57 F23 -151.2(3) . . . . ?
C55 C54 C57 F23 30.8(4) . . . . ?
C47 C42 B1 C34 32.5(4) . . . . ?
C43 C42 B1 C34 -152.0(3) . . . . ?
C47 C42 B1 C50 149.1(3) . . . . ?
C43 C42 B1 C50 -35.3(4) . . . . ?
C47 C42 B1 C26 -88.4(3) . . . . ?
C43 C42 B1 C26 87.2(3) . . . . ?
C35 C34 B1 C42 -146.9(3) . . . . ?
C39 C34 B1 C42 39.5(4) . . . . ?
C35 C34 B1 C50 92.0(3) . . . . ?
C39 C34 B1 C50 -81.6(3) . . . . ?
C35 C34 B1 C26 -30.7(4) . . . . ?
C39 C34 B1 C26 155.7(3) . . . . ?
C55 C50 B1 C42 152.1(3) . . . . ?
C51 C50 B1 C42 -35.0(3) . . . . ?
C55 C50 B1 C34 -86.3(3) . . . . ?
C51 C50 B1 C34 86.6(3) . . . . ?
C55 C50 B1 C26 35.3(4) . . . . ?
C51 C50 B1 C26 -151.8(3) . . . . ?
C31 C26 B1 C42 -87.1(3) . . . . ?
C27 C26 B1 C42 84.6(3) . . . . ?
C31 C26 B1 C34 151.6(3) . . . . ?
C27 C26 B1 C34 -36.7(4) . . . . ?
C31 C26 B1 C50 34.3(4) . . . . ?
C27 C26 B1 C50 -154.0(3) . . . . ?

_refine_diff_density_max         1.123
_refine_diff_density_min         -3.151
_refine_diff_density_rms         0.111



_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Air-sensitive
