# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2126601'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48.50 H34 F10 Ir N4 O2 P'
_chemical_formula_weight         1117.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   12.373(6)
_cell_length_b                   19.541(9)
_cell_length_c                   21.137(10)
_cell_angle_alpha                63.579(5)
_cell_angle_beta                 75.787(5)
_cell_angle_gamma                71.958(5)
_cell_volume                     4317(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.10

_exptl_crystal_description       Blocks
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_F_000             2204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.220
_shelx_estimated_absorpt_T_min   0.416
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.500702
_exptl_absorpt_correction_T_max  0.745553
_exptl_absorpt_process_details   twinabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(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            16458
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.084
_diffrn_reflns_theta_max         27.875
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measured_fraction_theta_full 0.851
_diffrn_reflns_Laue_measured_fraction_max 0.797
_diffrn_reflns_Laue_measured_fraction_full 0.851
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_point_group_measured_fraction_full 0.851
_reflns_number_total             16458
_reflns_number_gt                14158
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+18.5074P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16458
_refine_ls_number_parameters     1204
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.054
_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_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
Ir2 Ir 0.79957(3) 0.21628(2) 0.29264(2) 0.02021(9) Uani 1 1 d . . . . .
Ir1 Ir 0.31755(3) 0.27987(2) -0.32531(2) 0.01750(9) Uani 1 1 d . U . . .
P1S P 0.7464(3) 0.08820(15) 0.08257(13) 0.0286(6) Uani 1 1 d . . . . .
P2S P 0.2301(2) 0.41434(15) 0.90749(13) 0.0242(5) Uani 1 1 d . . . . .
F1S F 0.6847(7) 0.1470(4) 0.0142(4) 0.056(2) Uani 1 1 d . . . . .
F2S F 0.8067(6) 0.0280(4) 0.1526(3) 0.0435(16) Uani 1 1 d . . . . .
F3S F 0.8512(7) 0.0559(4) 0.0359(4) 0.059(2) Uani 1 1 d . . . . .
F4S F 0.6407(6) 0.1203(4) 0.1309(4) 0.057(2) Uani 1 1 d . . . . .
F5S F 0.8087(6) 0.1537(4) 0.0731(4) 0.0450(17) Uani 1 1 d . . . . .
F6S F 0.6852(7) 0.0220(4) 0.0932(4) 0.0482(18) Uani 1 1 d . . . . .
F7S F 0.2366(7) 0.4913(4) 0.8355(4) 0.0533(19) Uani 1 1 d . . . . .
F8S F 0.2212(6) 0.3388(4) 0.9797(3) 0.0408(15) Uani 1 1 d . . . . .
F9S F 0.2296(6) 0.3650(4) 0.8640(3) 0.0404(15) Uani 1 1 d . . . . .
F10S F 0.2288(6) 0.4635(4) 0.9518(4) 0.0427(16) Uani 1 1 d . . . . .
F11S F 0.0932(5) 0.4398(4) 0.9144(3) 0.0381(15) Uani 1 1 d . . . . .
F12S F 0.3670(5) 0.3880(4) 0.9022(4) 0.0449(17) Uani 1 1 d . . . . .
F1A F 0.9805(6) 0.2366(4) 0.4921(3) 0.0396(15) Uani 1 1 d . . . . .
F2A F 1.1973(5) 0.0588(4) 0.3909(4) 0.0497(18) Uani 1 1 d . . . . .
F3A F 0.6908(5) -0.0611(3) 0.4704(4) 0.0414(16) Uani 1 1 d . . . . .
F4A F 0.4948(5) 0.1592(4) 0.5209(3) 0.0406(15) Uani 1 1 d . . . . .
F1 F 0.6353(5) 0.4483(4) -0.4917(4) 0.0436(16) Uani 1 1 d . . . . .
F2 F 0.7464(5) 0.1767(4) -0.4221(4) 0.0429(16) Uani 1 1 d . . . . .
F3 F 0.2503(6) 0.2364(4) -0.5473(3) 0.0390(15) Uani 1 1 d . . . . .
F4 F 0.1271(5) 0.4909(3) -0.5552(3) 0.0357(14) Uani 1 1 d . . . . .
O1 O 0.7317(6) 0.4147(4) -0.2706(3) 0.0249(14) Uani 1 1 d . . . . .
O2 O 0.5827(6) 0.4187(4) -0.3113(4) 0.0361(18) Uani 1 1 d . . . . .
O1A O 1.2313(6) 0.3947(4) 0.2595(3) 0.0262(15) Uani 1 1 d . . . . .
O2A O 1.0703(6) 0.3557(4) 0.3024(3) 0.0325(17) Uani 1 1 d . . . . .
N1 N 0.4085(7) 0.1664(4) -0.3124(4) 0.0239(18) Uani 1 1 d . . . . .
N2 N 0.2370(6) 0.3968(4) -0.3498(4) 0.0200(16) Uani 1 1 d . . . . .
N3 N 0.0778(7) 0.2374(4) -0.2563(4) 0.0208(16) Uani 1 1 d . . . . .
N4 N 0.3854(7) 0.2590(5) -0.2306(4) 0.0245(17) Uani 1 1 d . U . . .
C1S C 0.2073(9) 0.1174(6) 1.0478(6) 0.037(3) Uani 1 1 d . . . . .
C2S C 0.2822(13) 0.1301(9) 1.0792(8) 0.058(4) Uani 1 1 d . . . . .
H2S H 0.261188 0.176451 1.088038 0.069 Uiso 1 1 calc R U . . .
C3S C 0.3839(12) 0.0791(8) 1.0976(7) 0.052(3) Uani 1 1 d . . . . .
H3S H 0.432766 0.090143 1.118380 0.062 Uiso 1 1 calc R U . . .
C4S C 0.4156(11) 0.0113(7) 1.0859(6) 0.044(3) Uani 1 1 d . . . . .
H4S H 0.485331 -0.025602 1.099952 0.053 Uiso 1 1 calc R U . . .
C5S C 0.3445(10) -0.0024(6) 1.0534(6) 0.038(3) Uani 1 1 d . . . . .
H5S H 0.367405 -0.048194 1.043684 0.045 Uiso 1 1 calc R U . . .
C6S C 0.2408(9) 0.0494(6) 1.0350(5) 0.031(2) Uani 1 1 d . . . . .
H6S H 0.192472 0.038505 1.013660 0.037 Uiso 1 1 calc R U . . .
C7S C 0.0992(13) 0.1775(9) 1.0242(9) 0.069(4) Uani 1 1 d . . . . .
H7S1 H 0.049325 0.185131 1.065493 0.104 Uiso 1 1 calc R U . . .
H7S2 H 0.059544 0.159243 1.001897 0.104 Uiso 1 1 calc R U . . .
H7S3 H 0.118062 0.227347 0.989671 0.104 Uiso 1 1 calc R U . . .
C12 C 0.3640(10) 0.1030(6) -0.2747(5) 0.031(2) Uani 1 1 d . . . . .
H12 H 0.285928 0.109657 -0.254353 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4296(10) 0.0276(6) -0.2646(6) 0.033(2) Uani 1 1 d . . . . .
H13 H 0.397635 -0.016850 -0.236661 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5395(10) 0.0190(6) -0.2953(6) 0.039(3) Uani 1 1 d . . . . .
H14 H 0.584932 -0.031615 -0.290942 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5857(9) 0.0847(6) -0.3333(6) 0.033(2) Uani 1 1 d . . . . .
H15 H 0.663865 0.078599 -0.353411 0.040 Uiso 1 1 calc R U . . .
C16 C 0.5191(8) 0.1586(5) -0.3422(5) 0.0201(19) Uani 1 1 d . . . . .
C21 C 0.4723(8) 0.3012(5) -0.3837(4) 0.0190(18) Uani 1 1 d . . . . .
C22 C 0.4982(8) 0.3749(5) -0.4212(5) 0.022(2) Uani 1 1 d . . . . .
H22 H 0.442463 0.421657 -0.423096 0.026 Uiso 1 1 calc R U . . .
C23 C 0.6092(9) 0.3768(6) -0.4557(5) 0.029(2) Uani 1 1 d . . . . .
C24 C 0.6924(9) 0.3134(7) -0.4576(5) 0.032(2) Uani 1 1 d . . . . .
H24 H 0.766796 0.317976 -0.482474 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6629(9) 0.2406(6) -0.4209(5) 0.028(2) Uani 1 1 d . . . . .
C26 C 0.5558(8) 0.2322(5) -0.3836(4) 0.0178(18) Uani 1 1 d . . . . .
C32 C 0.2225(8) 0.4326(5) -0.3060(5) 0.024(2) Uani 1 1 d . . . . .
H32 H 0.254992 0.403853 -0.262597 0.029 Uiso 1 1 calc R U . . .
C33 C 0.1618(8) 0.5103(5) -0.3215(6) 0.026(2) Uani 1 1 d . . . . .
H33 H 0.152113 0.534247 -0.289358 0.031 Uiso 1 1 calc R U . . .
C34 C 0.1155(9) 0.5520(5) -0.3866(5) 0.027(2) Uani 1 1 d . . . . .
H34 H 0.074370 0.605216 -0.399480 0.032 Uiso 1 1 calc R U . . .
C35 C 0.1304(8) 0.5149(5) -0.4316(5) 0.0221(19) Uani 1 1 d . . . . .
H35 H 0.099632 0.542666 -0.475697 0.026 Uiso 1 1 calc R U . . .
C36 C 0.1920(8) 0.4349(5) -0.4118(5) 0.0202(19) Uani 1 1 d . . . . .
C41 C 0.2618(8) 0.3072(5) -0.4183(4) 0.0174(18) Uani 1 1 d . . . . .
C42 C 0.2710(8) 0.2557(6) -0.4489(5) 0.023(2) Uani 1 1 d . . . . .
H42 H 0.301194 0.201036 -0.424902 0.028 Uiso 1 1 calc R U . . .
C43 C 0.2351(9) 0.2859(6) -0.5155(5) 0.029(2) Uani 1 1 d . . . . .
C44 C 0.1892(9) 0.3645(6) -0.5528(5) 0.029(2) Uani 1 1 d . . . . .
H44 H 0.168590 0.383581 -0.599139 0.034 Uiso 1 1 calc R U . . .
C45 C 0.1745(8) 0.4141(5) -0.5192(5) 0.0234(19) Uani 1 1 d . . . . .
C46 C 0.2080(8) 0.3888(5) -0.4531(4) 0.0191(18) Uani 1 1 d . . . . .
C50 C 0.1701(8) 0.2511(5) -0.2748(4) 0.0188(18) Uani 1 1 d . . . . .
C51 C -0.0263(8) 0.2132(5) -0.2379(5) 0.0207(19) Uani 1 1 d . . . . .
C52 C -0.0961(8) 0.2437(6) -0.2912(5) 0.028(2) Uani 1 1 d . . . . .
C53 C -0.1955(9) 0.2150(6) -0.2724(6) 0.034(2) Uani 1 1 d . . . . .
H53 H -0.246920 0.233626 -0.306391 0.040 Uiso 1 1 calc R U . . .
C54 C -0.2188(9) 0.1598(6) -0.2047(6) 0.034(3) Uani 1 1 d . . . . .
H54 H -0.285751 0.140424 -0.193158 0.040 Uiso 1 1 calc R U . . .
C55 C -0.1476(9) 0.1323(6) -0.1536(6) 0.030(2) Uani 1 1 d . . . . .
H55 H -0.165916 0.094567 -0.107427 0.036 Uiso 1 1 calc R U . . .
C56 C -0.0489(8) 0.1595(5) -0.1692(5) 0.020(2) Uani 1 1 d . . . . .
C57 C -0.0685(10) 0.3047(7) -0.3645(6) 0.043(3) Uani 1 1 d . . . . .
H57A H -0.041835 0.344472 -0.360088 0.064 Uiso 1 1 calc R U . . .
H57B H -0.137434 0.329842 -0.388698 0.064 Uiso 1 1 calc R U . . .
H57C H -0.008339 0.279384 -0.392348 0.064 Uiso 1 1 calc R U . . .
C58 C 0.0305(9) 0.1328(7) -0.1136(5) 0.035(3) Uani 1 1 d . . . . .
H58A H -0.007489 0.105127 -0.066212 0.053 Uiso 1 1 calc R U . . .
H58B H 0.048897 0.178663 -0.114680 0.053 Uiso 1 1 calc R U . . .
H58C H 0.101321 0.097404 -0.124077 0.053 Uiso 1 1 calc R U . . .
C62 C 0.3576(8) 0.2061(5) -0.1655(5) 0.0212(18) Uani 1 1 d . U . . .
H62 H 0.302956 0.178014 -0.159789 0.025 Uiso 1 1 calc R U . . .
C63 C 0.4045(9) 0.1908(6) -0.1070(5) 0.034(2) Uani 1 1 d . U . . .
H63 H 0.380810 0.153833 -0.061679 0.040 Uiso 1 1 calc R U . . .
C64 C 0.4863(9) 0.2291(6) -0.1140(5) 0.030(2) Uani 1 1 d . U . . .
H64 H 0.520636 0.217561 -0.073757 0.036 Uiso 1 1 calc R U . . .
C65 C 0.5179(9) 0.2843(5) -0.1795(5) 0.023(2) Uani 1 1 d . U . . .
C66 C 0.4640(8) 0.2977(5) -0.2369(5) 0.0213(19) Uani 1 1 d . U . . .
H66 H 0.483939 0.335945 -0.282481 0.026 Uiso 1 1 calc R U . . .
C71 C 0.6107(8) 0.3248(5) -0.1906(5) 0.0217(19) Uani 1 1 d . . . . .
C72 C 0.6742(8) 0.3046(5) -0.1387(5) 0.0203(18) Uani 1 1 d . . . . .
H72 H 0.654154 0.267141 -0.092744 0.024 Uiso 1 1 calc R U . . .
C73 C 0.7694(8) 0.3362(5) -0.1486(5) 0.0203(19) Uani 1 1 d . . . . .
C74 C 0.8374(8) 0.3151(6) -0.0967(5) 0.026(2) Uani 1 1 d . . . . .
H74 H 0.819828 0.278371 -0.049861 0.032 Uiso 1 1 calc R U . . .
C75 C 0.9305(9) 0.3473(6) -0.1129(6) 0.032(2) Uani 1 1 d . . . . .
H75 H 0.975735 0.333616 -0.076763 0.038 Uiso 1 1 calc R U . . .
C76 C 0.9580(9) 0.3989(6) -0.1809(6) 0.030(2) Uani 1 1 d . . . . .
H76 H 1.023032 0.420040 -0.191544 0.036 Uiso 1 1 calc R U . . .
C77 C 0.8935(8) 0.4205(6) -0.2339(5) 0.027(2) Uani 1 1 d . . . . .
H77 H 0.913476 0.456033 -0.280909 0.032 Uiso 1 1 calc R U . . .
C78 C 0.7989(8) 0.3896(5) -0.2175(5) 0.024(2) Uani 1 1 d . . . . .
C79 C 0.6360(8) 0.3877(5) -0.2603(5) 0.022(2) Uani 1 1 d . . . . .
N1A N 0.9251(7) 0.1321(5) 0.2663(5) 0.0278(18) Uani 1 1 d . . . . .
N2A N 0.6842(6) 0.2935(4) 0.3316(4) 0.0202(15) Uani 1 1 d . . . . .
N3A N 0.5978(7) 0.2376(5) 0.2153(4) 0.0251(17) Uani 1 1 d . U . . .
N4A N 0.8872(7) 0.3001(5) 0.2037(4) 0.0232(17) Uani 1 1 d . . . . .
C12A C 0.9194(10) 0.1050(7) 0.2196(6) 0.038(3) Uani 1 1 d . . . . .
H12A H 0.850522 0.122710 0.198971 0.046 Uiso 1 1 calc R U . . .
C13A C 1.0097(11) 0.0519(7) 0.1998(7) 0.047(3) Uani 1 1 d . . . . .
H13A H 1.003329 0.034900 0.165407 0.056 Uiso 1 1 calc R U . . .
C14A C 1.1044(13) 0.0257(9) 0.2298(9) 0.068(4) Uani 1 1 d . . . . .
H14A H 1.166805 -0.010262 0.216420 0.082 Uiso 1 1 calc R U . . .
C15A C 1.1149(11) 0.0498(8) 0.2813(8) 0.051(3) Uani 1 1 d . . . . .
H15A H 1.182963 0.030391 0.303101 0.061 Uiso 1 1 calc R U . . .
C16A C 1.0214(9) 0.1036(6) 0.2991(6) 0.029(2) Uani 1 1 d . . . . .
C21A C 0.9156(8) 0.1927(5) 0.3563(5) 0.0222(19) Uani 1 1 d . . . . .
C22A C 0.9040(8) 0.2264(5) 0.4072(5) 0.022(2) Uani 1 1 d . . . . .
H22A H 0.836161 0.263699 0.413142 0.026 Uiso 1 1 calc R U . . .
C23A C 0.9909(8) 0.2045(6) 0.4463(5) 0.024(2) Uani 1 1 d . . . . .
C24A C 1.0897(9) 0.1471(6) 0.4439(6) 0.033(2) Uani 1 1 d . . . . .
H24A H 1.147120 0.130375 0.473804 0.039 Uiso 1 1 calc R U . . .
C25A C 1.0989(10) 0.1155(6) 0.3940(7) 0.040(3) Uani 1 1 d . . . . .
C26A C 1.0153(9) 0.1357(5) 0.3516(5) 0.027(2) Uani 1 1 d . . . . .
C32A C 0.6750(8) 0.3719(5) 0.3020(5) 0.024(2) Uani 1 1 d . . . . .
H32A H 0.723976 0.393560 0.259624 0.028 Uiso 1 1 calc R U . . .
C33A C 0.5983(8) 0.4210(6) 0.3304(6) 0.031(2) Uani 1 1 d . . . . .
H33A H 0.594514 0.475803 0.307802 0.037 Uiso 1 1 calc R U . . .
C34A C 0.5257(8) 0.3912(6) 0.3922(5) 0.026(2) Uani 1 1 d . . . . .
H34A H 0.471396 0.424760 0.412512 0.031 Uiso 1 1 calc R U . . .
C35A C 0.5354(8) 0.3090(5) 0.4240(5) 0.026(2) Uani 1 1 d . . . . .
H35A H 0.487281 0.286697 0.466538 0.031 Uiso 1 1 calc R U . . .
C36A C 0.6130(8) 0.2618(5) 0.3940(5) 0.023(2) Uani 1 1 d . . . . .
C41A C 0.7202(7) 0.1405(5) 0.3780(5) 0.0209(19) Uani 1 1 d . . . . .
C42A C 0.7391(9) 0.0593(6) 0.3956(6) 0.031(2) Uani 1 1 d . . . . .
H42A H 0.794761 0.035046 0.367338 0.037 Uiso 1 1 calc R U . . .
C43A C 0.6751(9) 0.0166(6) 0.4541(6) 0.033(3) Uani 1 1 d . . . . .
C44A C 0.5936(10) 0.0482(6) 0.4981(5) 0.033(2) Uani 1 1 d . . . . .
H44A H 0.552235 0.016405 0.539290 0.039 Uiso 1 1 calc R U . . .
C45A C 0.5753(8) 0.1283(6) 0.4791(5) 0.026(2) Uani 1 1 d . . . . .
C46A C 0.6341(8) 0.1768(5) 0.4192(5) 0.023(2) Uani 1 1 d . . . . .
C50A C 0.6767(8) 0.2312(5) 0.2368(5) 0.0196(18) Uani 1 1 d . U . . .
C51A C 0.4938(10) 0.2424(6) 0.1957(6) 0.030(2) Uani 1 1 d . U . . .
C52A C 0.4823(11) 0.2785(6) 0.1227(6) 0.040(2) Uani 1 1 d . U . . .
C53A C 0.3757(12) 0.2813(8) 0.1059(8) 0.055(3) Uani 1 1 d . U . . .
H53A H 0.361432 0.305354 0.057694 0.066 Uiso 1 1 calc R U . . .
C54A C 0.2952(13) 0.2503(10) 0.1578(10) 0.067(4) Uani 1 1 d . U . . .
H54A H 0.226121 0.251931 0.144623 0.081 Uiso 1 1 calc R U . . .
C55A C 0.3075(11) 0.2173(8) 0.2272(9) 0.054(3) Uani 1 1 d . U . . .
H55A H 0.247641 0.196473 0.261640 0.065 Uiso 1 1 calc R U . . .
C56A C 0.4083(9) 0.2133(6) 0.2491(7) 0.033(2) Uani 1 1 d . U . . .
C57A C 0.5780(12) 0.3103(7) 0.0682(6) 0.049(3) Uani 1 1 d . U . . .
H57D H 0.650712 0.271494 0.078985 0.074 Uiso 1 1 calc R U . . .
H57E H 0.582016 0.358913 0.069547 0.074 Uiso 1 1 calc R U . . .
H57F H 0.563548 0.321109 0.020736 0.074 Uiso 1 1 calc R U . . .
C58A C 0.4233(11) 0.1784(8) 0.3257(7) 0.053(3) Uani 1 1 d . U . . .
H58D H 0.364131 0.149101 0.353877 0.080 Uiso 1 1 calc R U . . .
H58E H 0.416484 0.220276 0.340921 0.080 Uiso 1 1 calc R U . . .
H58F H 0.499181 0.142701 0.332718 0.080 Uiso 1 1 calc R U . . .
C62A C 0.8771(9) 0.3186(5) 0.1360(5) 0.029(2) Uani 1 1 d . . . . .
H62A H 0.823307 0.299055 0.127308 0.034 Uiso 1 1 calc R U . . .
C63A C 0.9406(9) 0.3647(6) 0.0780(5) 0.029(2) Uani 1 1 d . . . . .
H63A H 0.931942 0.376003 0.030618 0.034 Uiso 1 1 calc R U . . .
C64A C 1.0183(9) 0.3939(6) 0.0919(5) 0.028(2) Uani 1 1 d . . . . .
H64A H 1.064053 0.425187 0.053380 0.033 Uiso 1 1 calc R U . . .
C65A C 1.0293(8) 0.3778(5) 0.1608(5) 0.0211(19) Uani 1 1 d . . . . .
C66A C 0.9618(9) 0.3303(6) 0.2152(5) 0.025(2) Uani 1 1 d . . . . .
H66A H 0.968485 0.318378 0.263059 0.030 Uiso 1 1 calc R U . . .
C71A C 1.1190(8) 0.4046(5) 0.1750(5) 0.022(2) Uani 1 1 d . . . . .
C72A C 1.1905(9) 0.4449(5) 0.1228(5) 0.025(2) Uani 1 1 d . . . . .
H72A H 1.175854 0.464184 0.075081 0.030 Uiso 1 1 calc R U . . .
C73A C 1.2860(8) 0.4604(5) 0.1347(5) 0.025(2) Uani 1 1 d . . . . .
C74A C 1.3639(10) 0.4989(7) 0.0817(5) 0.036(3) Uani 1 1 d . . . . .
H74A H 1.350600 0.520503 0.033405 0.043 Uiso 1 1 calc R U . . .
C75A C 1.4630(9) 0.5068(6) 0.0977(5) 0.032(2) Uani 1 1 d . . . . .
H75A H 1.516412 0.532696 0.060881 0.039 Uiso 1 1 calc R U . . .
C76A C 1.4796(10) 0.4758(6) 0.1685(6) 0.033(2) Uani 1 1 d . . . . .
H76A H 1.545596 0.480701 0.180047 0.039 Uiso 1 1 calc R U . . .
C77A C 1.4031(8) 0.4381(6) 0.2227(5) 0.028(2) Uani 1 1 d . . . . .
H77A H 1.415378 0.417532 0.271065 0.033 Uiso 1 1 calc R U . . .
C78A C 1.3075(8) 0.4310(5) 0.2047(5) 0.024(2) Uani 1 1 d . . . . .
C79A C 1.1339(8) 0.3826(6) 0.2488(5) 0.024(2) 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
Ir2 C41A 2.016(9) . ?
Ir2 C21A 2.017(10) . ?
Ir2 C50A 2.023(9) . ?
Ir2 N2A 2.046(7) . ?
Ir2 N1A 2.057(8) . ?
Ir2 N4A 2.179(7) . ?
Ir1 C50 1.982(9) . ?
Ir1 C41 2.033(9) . ?
Ir1 C21 2.059(9) . ?
Ir1 N2 2.066(7) . ?
Ir1 N1 2.079(7) . ?
Ir1 N4 2.183(8) . ?
P1S F3S 1.573(7) . ?
P1S F1S 1.585(7) . ?
P1S F4S 1.598(7) . ?
P1S F6S 1.599(7) . ?
P1S F2S 1.606(6) . ?
P1S F5S 1.606(6) . ?
P2S F8S 1.593(6) . ?
P2S F11S 1.601(6) . ?
P2S F7S 1.601(7) . ?
P2S F12S 1.601(7) . ?
P2S F9S 1.604(6) . ?
P2S F10S 1.607(6) . ?
F1A C23A 1.333(11) . ?
F2A C25A 1.379(13) . ?
F3A C43A 1.359(11) . ?
F4A C45A 1.345(11) . ?
F1 C23 1.360(11) . ?
F2 C25 1.358(11) . ?
F3 C43 1.353(11) . ?
F4 C45 1.354(10) . ?
O1 C79 1.373(11) . ?
O1 C78 1.381(11) . ?
O2 C79 1.218(11) . ?
O1A C78A 1.372(11) . ?
O1A C79A 1.384(11) . ?
O2A C79A 1.212(11) . ?
N1 C12 1.343(11) . ?
N1 C16 1.351(12) . ?
N2 C32 1.340(11) . ?
N2 C36 1.348(11) . ?
N3 C50 1.185(11) . ?
N3 C51 1.415(11) . ?
N4 C62 1.344(11) . ?
N4 C66 1.356(12) . ?
C1S C6S 1.391(15) . ?
C1S C2S 1.397(17) . ?
C1S C7S 1.500(17) . ?
C2S C3S 1.36(2) . ?
C3S C4S 1.373(18) . ?
C4S C5S 1.388(16) . ?
C5S C6S 1.382(15) . ?
C12 C13 1.392(14) . ?
C13 C14 1.349(15) . ?
C14 C15 1.390(15) . ?
C15 C16 1.377(13) . ?
C16 C26 1.458(12) . ?
C21 C22 1.397(12) . ?
C21 C26 1.421(13) . ?
C22 C23 1.391(13) . ?
C23 C24 1.353(15) . ?
C24 C25 1.399(14) . ?
C25 C26 1.384(13) . ?
C32 C33 1.397(13) . ?
C33 C34 1.409(14) . ?
C34 C35 1.382(13) . ?
C35 C36 1.427(13) . ?
C36 C46 1.453(12) . ?
C41 C42 1.382(13) . ?
C41 C46 1.438(12) . ?
C42 C43 1.391(13) . ?
C43 C44 1.380(14) . ?
C44 C45 1.383(13) . ?
C45 C46 1.384(13) . ?
C51 C56 1.384(13) . ?
C51 C52 1.390(14) . ?
C52 C53 1.403(13) . ?
C52 C57 1.513(15) . ?
C53 C54 1.383(15) . ?
C54 C55 1.374(16) . ?
C55 C56 1.389(14) . ?
C56 C58 1.525(14) . ?
C62 C63 1.367(14) . ?
C63 C64 1.381(14) . ?
C64 C65 1.378(13) . ?
C65 C66 1.412(13) . ?
C65 C71 1.506(13) . ?
C71 C72 1.350(13) . ?
C71 C79 1.477(13) . ?
C72 C73 1.423(12) . ?
C73 C74 1.384(13) . ?
C73 C78 1.402(13) . ?
C74 C75 1.380(13) . ?
C75 C76 1.373(15) . ?
C76 C77 1.370(14) . ?
C77 C78 1.382(13) . ?
N1A C12A 1.336(13) . ?
N1A C16A 1.363(13) . ?
N2A C32A 1.351(11) . ?
N2A C36A 1.392(12) . ?
N3A C50A 1.126(12) . ?
N3A C51A 1.410(13) . ?
N4A C62A 1.339(12) . ?
N4A C66A 1.356(12) . ?
C12A C13A 1.393(15) . ?
C13A C14A 1.319(19) . ?
C14A C15A 1.410(18) . ?
C15A C16A 1.404(15) . ?
C16A C26A 1.476(13) . ?
C21A C26A 1.399(13) . ?
C21A C22A 1.453(12) . ?
C22A C23A 1.363(13) . ?
C23A C24A 1.388(14) . ?
C24A C25A 1.409(16) . ?
C25A C26A 1.385(14) . ?
C32A C33A 1.360(14) . ?
C33A C34A 1.387(15) . ?
C34A C35A 1.416(13) . ?
C35A C36A 1.359(14) . ?
C36A C46A 1.458(13) . ?
C41A C42A 1.415(13) . ?
C41A C46A 1.422(13) . ?
C42A C43A 1.365(15) . ?
C43A C44A 1.387(16) . ?
C44A C45A 1.389(14) . ?
C45A C46A 1.392(13) . ?
C51A C56A 1.389(16) . ?
C51A C52A 1.406(15) . ?
C52A C53A 1.426(17) . ?
C52A C57A 1.504(19) . ?
C53A C54A 1.34(2) . ?
C54A C55A 1.34(2) . ?
C55A C56A 1.403(15) . ?
C56A C58A 1.486(18) . ?
C62A C63A 1.383(14) . ?
C63A C64A 1.403(14) . ?
C64A C65A 1.378(13) . ?
C65A C66A 1.394(13) . ?
C65A C71A 1.503(14) . ?
C71A C72A 1.341(13) . ?
C71A C79A 1.465(13) . ?
C72A C73A 1.409(13) . ?
C73A C74A 1.386(14) . ?
C73A C78A 1.389(14) . ?
C74A C75A 1.417(15) . ?
C75A C76A 1.384(15) . ?
C76A C77A 1.378(14) . ?
C77A C78A 1.391(13) . ?

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
C41A Ir2 C21A 86.6(4) . . ?
C41A Ir2 C50A 87.7(4) . . ?
C21A Ir2 C50A 174.3(3) . . ?
C41A Ir2 N2A 80.4(3) . . ?
C21A Ir2 N2A 92.9(3) . . ?
C50A Ir2 N2A 87.0(3) . . ?
C41A Ir2 N1A 96.1(3) . . ?
C21A Ir2 N1A 79.8(4) . . ?
C50A Ir2 N1A 100.0(3) . . ?
N2A Ir2 N1A 172.1(3) . . ?
C41A Ir2 N4A 177.3(3) . . ?
C21A Ir2 N4A 91.2(3) . . ?
C50A Ir2 N4A 94.4(3) . . ?
N2A Ir2 N4A 98.1(3) . . ?
N1A Ir2 N4A 85.2(3) . . ?
C50 Ir1 C41 88.2(3) . . ?
C50 Ir1 C21 173.2(3) . . ?
C41 Ir1 C21 87.5(3) . . ?
C50 Ir1 N2 89.3(3) . . ?
C41 Ir1 N2 80.1(3) . . ?
C21 Ir1 N2 95.2(3) . . ?
C50 Ir1 N1 95.7(3) . . ?
C41 Ir1 N1 95.7(3) . . ?
C21 Ir1 N1 79.5(3) . . ?
N2 Ir1 N1 173.4(3) . . ?
C50 Ir1 N4 96.0(3) . . ?
C41 Ir1 N4 174.9(3) . . ?
C21 Ir1 N4 88.6(3) . . ?
N2 Ir1 N4 97.1(3) . . ?
N1 Ir1 N4 86.7(3) . . ?
F3S P1S F1S 91.2(5) . . ?
F3S P1S F4S 179.3(5) . . ?
F1S P1S F4S 89.5(4) . . ?
F3S P1S F6S 90.0(4) . . ?
F1S P1S F6S 90.5(4) . . ?
F4S P1S F6S 90.1(4) . . ?
F3S P1S F2S 89.5(4) . . ?
F1S P1S F2S 178.9(4) . . ?
F4S P1S F2S 89.8(4) . . ?
F6S P1S F2S 88.6(4) . . ?
F3S P1S F5S 90.1(4) . . ?
F1S P1S F5S 90.4(4) . . ?
F4S P1S F5S 89.9(4) . . ?
F6S P1S F5S 179.1(4) . . ?
F2S P1S F5S 90.5(4) . . ?
F8S P2S F11S 89.1(4) . . ?
F8S P2S F7S 178.8(4) . . ?
F11S P2S F7S 89.8(4) . . ?
F8S P2S F12S 89.8(4) . . ?
F11S P2S F12S 178.9(4) . . ?
F7S P2S F12S 91.2(4) . . ?
F8S P2S F9S 89.4(4) . . ?
F11S P2S F9S 89.6(3) . . ?
F7S P2S F9S 91.2(4) . . ?
F12S P2S F9S 90.9(4) . . ?
F8S P2S F10S 90.1(4) . . ?
F11S P2S F10S 89.7(3) . . ?
F7S P2S F10S 89.3(4) . . ?
F12S P2S F10S 89.9(4) . . ?
F9S P2S F10S 179.1(4) . . ?
C79 O1 C78 122.9(7) . . ?
C78A O1A C79A 123.0(7) . . ?
C12 N1 C16 120.4(8) . . ?
C12 N1 Ir1 123.4(7) . . ?
C16 N1 Ir1 116.1(6) . . ?
C32 N2 C36 120.8(8) . . ?
C32 N2 Ir1 123.6(6) . . ?
C36 N2 Ir1 115.6(6) . . ?
C50 N3 C51 172.3(9) . . ?
C62 N4 C66 117.1(8) . . ?
C62 N4 Ir1 123.2(6) . . ?
C66 N4 Ir1 119.6(6) . . ?
C6S C1S C2S 117.3(11) . . ?
C6S C1S C7S 121.4(11) . . ?
C2S C1S C7S 121.2(11) . . ?
C3S C2S C1S 122.8(12) . . ?
C2S C3S C4S 119.7(12) . . ?
C3S C4S C5S 119.1(12) . . ?
C6S C5S C4S 121.2(11) . . ?
C5S C6S C1S 119.9(10) . . ?
N1 C12 C13 121.5(10) . . ?
C14 C13 C12 118.7(9) . . ?
C13 C14 C15 119.5(10) . . ?
C16 C15 C14 120.6(10) . . ?
N1 C16 C15 119.1(8) . . ?
N1 C16 C26 115.0(8) . . ?
C15 C16 C26 125.9(9) . . ?
C22 C21 C26 120.6(8) . . ?
C22 C21 Ir1 125.7(7) . . ?
C26 C21 Ir1 113.6(6) . . ?
C23 C22 C21 117.0(9) . . ?
C24 C23 F1 117.5(9) . . ?
C24 C23 C22 125.2(9) . . ?
F1 C23 C22 117.3(9) . . ?
C23 C24 C25 116.3(9) . . ?
F2 C25 C26 120.4(8) . . ?
F2 C25 C24 116.5(9) . . ?
C26 C25 C24 123.0(9) . . ?
C25 C26 C21 117.8(8) . . ?
C25 C26 C16 126.5(8) . . ?
C21 C26 C16 115.7(8) . . ?
N2 C32 C33 122.9(9) . . ?
C32 C33 C34 117.5(9) . . ?
C35 C34 C33 119.5(9) . . ?
C34 C35 C36 119.9(9) . . ?
N2 C36 C35 119.4(8) . . ?
N2 C36 C46 115.8(8) . . ?
C35 C36 C46 124.7(8) . . ?
C42 C41 C46 119.8(8) . . ?
C42 C41 Ir1 126.4(7) . . ?
C46 C41 Ir1 113.8(6) . . ?
C41 C42 C43 118.5(9) . . ?
F3 C43 C44 117.7(9) . . ?
F3 C43 C42 118.5(9) . . ?
C44 C43 C42 123.8(9) . . ?
C43 C44 C45 116.6(9) . . ?
F4 C45 C44 116.6(8) . . ?
F4 C45 C46 120.2(8) . . ?
C44 C45 C46 123.2(8) . . ?
C45 C46 C41 117.9(8) . . ?
C45 C46 C36 127.6(8) . . ?
C41 C46 C36 114.4(8) . . ?
N3 C50 Ir1 168.4(7) . . ?
C56 C51 C52 125.2(9) . . ?
C56 C51 N3 117.6(9) . . ?
C52 C51 N3 117.2(8) . . ?
C51 C52 C53 115.7(10) . . ?
C51 C52 C57 122.5(9) . . ?
C53 C52 C57 121.8(10) . . ?
C54 C53 C52 120.4(10) . . ?
C55 C54 C53 121.7(10) . . ?
C54 C55 C56 120.3(10) . . ?
C51 C56 C55 116.8(9) . . ?
C51 C56 C58 121.1(8) . . ?
C55 C56 C58 122.2(9) . . ?
N4 C62 C63 122.9(8) . . ?
C62 C63 C64 119.9(9) . . ?
C65 C64 C63 119.8(9) . . ?
C64 C65 C66 116.9(9) . . ?
C64 C65 C71 121.8(9) . . ?
C66 C65 C71 121.2(8) . . ?
N4 C66 C65 123.5(8) . . ?
C72 C71 C79 118.0(8) . . ?
C72 C71 C65 122.0(8) . . ?
C79 C71 C65 120.0(8) . . ?
C71 C72 C73 124.0(8) . . ?
C74 C73 C78 118.3(9) . . ?
C74 C73 C72 125.0(9) . . ?
C78 C73 C72 116.6(8) . . ?
C75 C74 C73 120.3(9) . . ?
C76 C75 C74 120.2(10) . . ?
C77 C76 C75 121.2(10) . . ?
C76 C77 C78 118.7(9) . . ?
O1 C78 C77 118.0(9) . . ?
O1 C78 C73 120.7(8) . . ?
C77 C78 C73 121.3(9) . . ?
O2 C79 O1 114.8(8) . . ?
O2 C79 C71 127.9(9) . . ?
O1 C79 C71 117.3(8) . . ?
C12A N1A C16A 118.7(9) . . ?
C12A N1A Ir2 125.1(7) . . ?
C16A N1A Ir2 116.2(7) . . ?
C32A N2A C36A 118.6(8) . . ?
C32A N2A Ir2 124.5(6) . . ?
C36A N2A Ir2 116.9(6) . . ?
C50A N3A C51A 174.1(10) . . ?
C62A N4A C66A 117.5(8) . . ?
C62A N4A Ir2 121.8(6) . . ?
C66A N4A Ir2 120.4(6) . . ?
N1A C12A C13A 123.1(11) . . ?
C14A C13A C12A 118.5(11) . . ?
C13A C14A C15A 121.4(13) . . ?
C16A C15A C14A 117.7(12) . . ?
N1A C16A C15A 120.5(10) . . ?
N1A C16A C26A 113.5(9) . . ?
C15A C16A C26A 125.9(10) . . ?
C26A C21A C22A 117.8(9) . . ?
C26A C21A Ir2 115.3(7) . . ?
C22A C21A Ir2 126.8(7) . . ?
C23A C22A C21A 119.8(9) . . ?
F1A C23A C22A 119.6(9) . . ?
F1A C23A C24A 116.7(8) . . ?
C22A C23A C24A 123.6(9) . . ?
C23A C24A C25A 115.3(9) . . ?
F2A C25A C26A 120.0(10) . . ?
F2A C25A C24A 115.6(9) . . ?
C26A C25A C24A 124.3(10) . . ?
C25A C26A C21A 119.0(9) . . ?
C25A C26A C16A 126.0(10) . . ?
C21A C26A C16A 115.0(9) . . ?
N2A C32A C33A 122.5(9) . . ?
C32A C33A C34A 120.2(9) . . ?
C33A C34A C35A 117.7(9) . . ?
C36A C35A C34A 120.4(9) . . ?
C35A C36A N2A 120.6(8) . . ?
C35A C36A C46A 127.7(9) . . ?
N2A C36A C46A 111.8(8) . . ?
C42A C41A C46A 120.5(9) . . ?
C42A C41A Ir2 125.6(8) . . ?
C46A C41A Ir2 113.7(6) . . ?
C43A C42A C41A 118.2(10) . . ?
F3A C43A C42A 118.6(10) . . ?
F3A C43A C44A 117.7(9) . . ?
C42A C43A C44A 123.8(9) . . ?
C43A C44A C45A 117.0(9) . . ?
F4A C45A C44A 117.1(9) . . ?
F4A C45A C46A 119.7(8) . . ?
C44A C45A C46A 123.3(10) . . ?
C45A C46A C41A 117.2(8) . . ?
C45A C46A C36A 125.7(9) . . ?
C41A C46A C36A 117.1(8) . . ?
N3A C50A Ir2 169.5(8) . . ?
C56A C51A C52A 124.0(10) . . ?
C56A C51A N3A 118.6(9) . . ?
C52A C51A N3A 117.4(10) . . ?
C51A C52A C53A 115.0(12) . . ?
C51A C52A C57A 120.7(10) . . ?
C53A C52A C57A 124.3(11) . . ?
C54A C53A C52A 120.6(13) . . ?
C55A C54A C53A 123.4(13) . . ?
C54A C55A C56A 120.3(14) . . ?
C51A C56A C55A 116.8(12) . . ?
C51A C56A C58A 121.8(9) . . ?
C55A C56A C58A 121.4(12) . . ?
N4A C62A C63A 123.7(9) . . ?
C62A C63A C64A 117.2(9) . . ?
C65A C64A C63A 120.9(9) . . ?
C64A C65A C66A 117.1(9) . . ?
C64A C65A C71A 120.2(9) . . ?
C66A C65A C71A 122.5(8) . . ?
N4A C66A C65A 123.6(9) . . ?
C72A C71A C79A 118.0(9) . . ?
C72A C71A C65A 122.7(8) . . ?
C79A C71A C65A 119.2(8) . . ?
C71A C72A C73A 123.8(9) . . ?
C74A C73A C78A 117.4(9) . . ?
C74A C73A C72A 124.9(9) . . ?
C78A C73A C72A 117.6(8) . . ?
C73A C74A C75A 121.6(9) . . ?
C76A C75A C74A 118.1(9) . . ?
C77A C76A C75A 121.9(10) . . ?
C76A C77A C78A 118.2(9) . . ?
O1A C78A C73A 119.9(8) . . ?
O1A C78A C77A 117.2(8) . . ?
C73A C78A C77A 122.8(9) . . ?
O2A C79A O1A 115.1(8) . . ?
O2A C79A C71A 127.9(9) . . ?
O1A C79A C71A 117.0(8) . . ?

_refine_diff_density_max         2.419
_refine_diff_density_min         -2.190
_refine_diff_density_rms         0.172


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4a
_database_code_depnum_ccdc_archive 'CCDC 2126602'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H39 F10 Ir N4 O4 P'
_chemical_formula_weight         1233.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   12.0293(3)
_cell_length_b                   13.6426(3)
_cell_length_c                   15.8219(3)
_cell_angle_alpha                79.1600(10)
_cell_angle_beta                 81.9480(10)
_cell_angle_gamma                71.9530(10)
_cell_volume                     2415.43(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      27.62

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_F_000             1222
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.740
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.420
_exptl_absorpt_coefficient_mu    2.889
_shelx_estimated_absorpt_T_min   0.224
_shelx_estimated_absorpt_T_max   0.377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5694
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(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            31358
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.787
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9804
_reflns_number_gt                9473
_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-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0274P)²+4.6309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9804
_refine_ls_number_parameters     697
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0584
_refine_ls_wR_factor_gt          0.0579
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.004
_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
P1S P 0.49837(7) 0.32457(6) 0.65458(5) 0.02499(16) Uani 1 1 d . . . . .
Ir1 Ir 0.72932(2) 0.63548(2) 0.79370(2) 0.01469(4) Uani 1 1 d . . . . .
F1 F 0.56679(19) 0.50028(15) 1.11930(11) 0.0374(4) Uani 1 1 d . . . . .
F2 F 0.5077(2) 0.85803(15) 1.03929(13) 0.0421(5) Uani 1 1 d . . . . .
F3 F 1.06761(18) 0.76721(16) 0.88936(13) 0.0382(5) Uani 1 1 d . . . . .
F4 F 1.12868(17) 0.40837(15) 0.91975(14) 0.0395(5) Uani 1 1 d . . . . .
O1 O 0.28001(19) 0.71997(19) 0.59781(14) 0.0327(5) Uani 1 1 d . . . . .
O2 O 0.1253(2) 0.7564(2) 0.69678(16) 0.0471(7) Uani 1 1 d . . . . .
O3 O -0.0894(2) 0.8474(2) 0.62278(18) 0.0444(6) Uani 1 1 d . . . . .
O4 O -0.0831(2) 0.91463(18) 0.48482(17) 0.0387(6) Uani 1 1 d . . . . .
N1 N 0.6657(2) 0.79392(18) 0.78768(15) 0.0193(5) Uani 1 1 d . . . . .
N2 N 0.7954(2) 0.47610(17) 0.82098(14) 0.0185(4) Uani 1 1 d . . . . .
N3 N 0.8901(2) 0.62550(18) 0.61792(15) 0.0202(5) Uani 1 1 d . . . . .
N4 N 0.5691(2) 0.64479(17) 0.73793(14) 0.0173(4) Uani 1 1 d . . . . .
F1S F 0.5935(2) 0.2905(3) 0.72291(16) 0.0818(10) Uani 1 1 d . . . . .
F2S F 0.4052(2) 0.3571(2) 0.58562(15) 0.0600(7) Uani 1 1 d . . . . .
F3S F 0.4244(2) 0.2581(2) 0.71616(19) 0.0695(8) Uani 1 1 d . . . . .
F4S F 0.5739(2) 0.3903(2) 0.59221(18) 0.0625(7) Uani 1 1 d . . . . .
F5S F 0.5696(2) 0.22618(18) 0.60902(16) 0.0537(6) Uani 1 1 d . . . . .
F6S F 0.4281(2) 0.42116(19) 0.70098(16) 0.0545(6) Uani 1 1 d . . . . .
C12 C 0.6728(3) 0.8630(2) 0.71581(19) 0.0244(6) Uani 1 1 d . . . . .
H12 H 0.705516 0.837353 0.663217 0.029 Uiso 1 1 calc R U . . .
C13 C 0.6348(3) 0.9688(3) 0.7151(2) 0.0352(7) Uani 1 1 d . . . . .
H13 H 0.639800 1.015460 0.662887 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5890(3) 1.0062(3) 0.7919(3) 0.0423(9) Uani 1 1 d . . . . .
H14 H 0.563987 1.079083 0.793547 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5799(3) 0.9363(3) 0.8660(2) 0.0367(8) Uani 1 1 d . . . . .
H15 H 0.548817 0.961402 0.919084 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6159(3) 0.8299(2) 0.86376(19) 0.0231(6) Uani 1 1 d . . . . .
C21 C 0.6465(2) 0.6441(2) 0.91530(16) 0.0176(5) Uani 1 1 d . . . . .
C22 C 0.6324(2) 0.5613(2) 0.97821(17) 0.0201(5) Uani 1 1 d . . . . .
H22 H 0.659446 0.491869 0.965908 0.024 Uiso 1 1 calc R U . . .
C23 C 0.5788(3) 0.5817(2) 1.05844(18) 0.0250(6) Uani 1 1 d . . . . .
C24 C 0.5374(3) 0.6801(3) 1.08075(19) 0.0295(7) Uani 1 1 d . . . . .
H24 H 0.501598 0.691664 1.136869 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5507(3) 0.7607(2) 1.0175(2) 0.0274(6) Uani 1 1 d . . . . .
C26 C 0.6039(2) 0.7470(2) 0.93508(18) 0.0211(5) Uani 1 1 d . . . . .
C32 C 0.7396(3) 0.4086(2) 0.80961(18) 0.0222(6) Uani 1 1 d . . . . .
H32 H 0.665645 0.435244 0.786174 0.027 Uiso 1 1 calc R U . . .
C33 C 0.7861(3) 0.3021(2) 0.8308(2) 0.0301(7) Uani 1 1 d . . . . .
H33 H 0.745365 0.255969 0.821613 0.036 Uiso 1 1 calc R U . . .
C34 C 0.8933(3) 0.2637(2) 0.8658(2) 0.0364(8) Uani 1 1 d . . . . .
H34 H 0.927561 0.190665 0.880418 0.044 Uiso 1 1 calc R U . . .
C35 C 0.9498(3) 0.3324(2) 0.8793(2) 0.0318(7) Uani 1 1 d . . . . .
H35 H 1.022785 0.306599 0.904193 0.038 Uiso 1 1 calc R U . . .
C36 C 0.9006(2) 0.4394(2) 0.85677(18) 0.0220(6) Uani 1 1 d . . . . .
C41 C 0.8792(2) 0.6249(2) 0.84354(16) 0.0195(5) Uani 1 1 d . . . . .
C42 C 0.9203(3) 0.7079(2) 0.85069(18) 0.0228(6) Uani 1 1 d . . . . .
H42 H 0.874802 0.777945 0.834358 0.027 Uiso 1 1 calc R U . . .
C43 C 1.0281(3) 0.6862(2) 0.88191(19) 0.0269(6) Uani 1 1 d . . . . .
C44 C 1.0995(3) 0.5868(3) 0.9055(2) 0.0299(7) Uani 1 1 d . . . . .
H44 H 1.173752 0.574496 0.926197 0.036 Uiso 1 1 calc R U . . .
C45 C 1.0577(3) 0.5061(2) 0.89751(19) 0.0266(6) Uani 1 1 d . . . . .
C46 C 0.9492(2) 0.5216(2) 0.86772(17) 0.0207(5) Uani 1 1 d . . . . .
C50 C 0.8248(2) 0.6327(2) 0.67858(18) 0.0197(5) Uani 1 1 d . . . . .
C51 C 0.9794(2) 0.6167(2) 0.55049(17) 0.0195(5) Uani 1 1 d . . . . .
C52 C 1.0940(3) 0.5642(2) 0.57080(18) 0.0218(6) Uani 1 1 d . . . . .
C53 C 1.1821(3) 0.5596(2) 0.50311(19) 0.0249(6) Uani 1 1 d . . . . .
H53 H 1.261417 0.524707 0.514282 0.030 Uiso 1 1 calc R U . . .
C54 C 1.1555(3) 0.6053(2) 0.41988(19) 0.0268(6) Uani 1 1 d . . . . .
H54 H 1.216918 0.602332 0.374705 0.032 Uiso 1 1 calc R U . . .
C55 C 1.0402(3) 0.6553(2) 0.40153(18) 0.0262(6) Uani 1 1 d . . . . .
H55 H 1.023573 0.685155 0.343751 0.031 Uiso 1 1 calc R U . . .
C56 C 0.9488(3) 0.6624(2) 0.46654(18) 0.0219(6) Uani 1 1 d . . . . .
C57 C 1.1207(3) 0.5163(3) 0.66205(19) 0.0295(7) Uani 1 1 d . . . . .
H57A H 1.096530 0.570999 0.698802 0.044 Uiso 1 1 calc R U . . .
H57B H 1.205129 0.481930 0.663572 0.044 Uiso 1 1 calc R U . . .
H57C H 1.077702 0.464860 0.683271 0.044 Uiso 1 1 calc R U . . .
C58 C 0.8237(3) 0.7176(3) 0.4491(2) 0.0314(7) Uani 1 1 d . . . . .
H58A H 0.819933 0.747535 0.387869 0.047 Uiso 1 1 calc R U . . .
H58B H 0.791816 0.773509 0.484479 0.047 Uiso 1 1 calc R U . . .
H58C H 0.777492 0.667920 0.463678 0.047 Uiso 1 1 calc R U . . .
C62 C 0.5736(3) 0.6159(2) 0.66021(17) 0.0218(6) Uani 1 1 d . . . . .
H62 H 0.647675 0.579048 0.635069 0.026 Uiso 1 1 calc R U . . .
C63 C 0.4768(3) 0.6369(2) 0.61560(18) 0.0235(6) Uani 1 1 d . . . . .
H63 H 0.483628 0.614350 0.561311 0.028 Uiso 1 1 calc R U . . .
C64 C 0.3692(3) 0.6914(2) 0.65135(18) 0.0225(6) Uani 1 1 d . . . . .
C65 C 0.3607(3) 0.7183(2) 0.73258(19) 0.0250(6) Uani 1 1 d . . . . .
H65 H 0.286995 0.752569 0.759847 0.030 Uiso 1 1 calc R U . . .
C66 C 0.4629(2) 0.6937(2) 0.77282(18) 0.0217(6) Uani 1 1 d . . . . .
H66 H 0.457522 0.712577 0.828393 0.026 Uiso 1 1 calc R U . . .
C70 C 0.1643(3) 0.7637(3) 0.6231(2) 0.0309(7) Uani 1 1 d . . . . .
C71 C 0.1003(3) 0.8181(2) 0.5457(2) 0.0296(7) Uani 1 1 d . . . . .
C72 C 0.1584(3) 0.8312(2) 0.4669(2) 0.0310(7) Uani 1 1 d . . . . .
H72 H 0.241237 0.802355 0.460376 0.037 Uiso 1 1 calc R U . . .
C73 C 0.0975(3) 0.8874(2) 0.3934(2) 0.0337(7) Uani 1 1 d . . . . .
C74 C -0.0232(3) 0.9285(3) 0.4042(2) 0.0377(8) Uani 1 1 d . . . . .
C76 C -0.0276(3) 0.8587(3) 0.5574(2) 0.0337(7) Uani 1 1 d . . . . .
C82 C -0.0889(4) 0.9846(3) 0.3377(3) 0.0514(10) Uani 1 1 d . . . . .
H82 H -0.171872 1.010959 0.346600 0.062 Uiso 1 1 calc R U . . .
C83 C -0.0302(4) 1.0020(3) 0.2563(3) 0.0583(12) Uani 1 1 d . . . . .
H83 H -0.073652 1.041897 0.209326 0.070 Uiso 1 1 calc R U . . .
C84 C 0.0905(4) 0.9619(3) 0.2429(3) 0.0531(10) Uani 1 1 d . . . . .
H84 H 0.129453 0.974306 0.187207 0.064 Uiso 1 1 calc R U . . .
C85 C 0.1539(4) 0.9039(3) 0.3109(2) 0.0417(8) Uani 1 1 d . . . . .
H85 H 0.236499 0.875002 0.301516 0.050 Uiso 1 1 calc R U . . .
C4S C 0.8025(8) 1.0035(5) 1.0231(5) 0.151(3) Uani 1 1 d D U . . .
H4S H 0.837071 1.031553 0.970175 0.181 Uiso 1 1 calc R U . . .
C5S C 0.7540(6) 1.0684(6) 1.0850(4) 0.1137(19) Uani 1 1 d D U . . .
H5S H 0.753588 1.139423 1.075046 0.136 Uiso 1 1 calc R U . . .
C6S C 0.7063(6) 1.0242(4) 1.1623(4) 0.1007(17) Uani 1 1 d D U . . .
H6S H 0.667754 1.067637 1.204415 0.121 Uiso 1 1 calc R U . . .
C7S C 0.7124(6) 0.9191(4) 1.1806(4) 0.1015(17) Uani 1 1 d D U . . .
H7S H 0.688859 0.888346 1.236489 0.122 Uiso 1 1 calc R U . . .
C8S C 0.7544(5) 0.8610(5) 1.1135(4) 0.1058(17) Uani 1 1 d D U . . .
H8S H 0.749645 0.791538 1.122128 0.127 Uiso 1 1 calc R U . . .
C9S C 0.8032(7) 0.8998(5) 1.0343(5) 0.134(2) Uani 1 1 d D U . . .
H9S H 0.835281 0.857709 0.990224 0.161 Uiso 1 1 calc R U . . .
C1S C 0.4521(7) -0.0596(4) 0.5651(4) 0.066(2) Uani 0.678(13) 1 d D U P A 1
H1S H 0.417091 -0.101869 0.608467 0.080 Uiso 0.678(13) 1 calc R U P A 1
C2S C 0.4272(8) 0.0457(4) 0.5702(4) 0.082(2) Uani 0.678(13) 1 d D U P A 1
H2S H 0.381236 0.075390 0.618090 0.099 Uiso 0.678(13) 1 calc R U P A 1
C1SA C 0.4144(7) -0.0573(7) 0.5334(10) 0.061(3) Uani 0.322(13) 1 d D U P A 2
H1SA H 0.356987 -0.092926 0.553682 0.073 Uiso 0.322(13) 1 calc R U P A 2
C2SA C 0.3952(8) 0.0481(7) 0.5353(11) 0.065(2) Uani 0.322(13) 1 d D U P A 2
H2SA H 0.322185 0.084399 0.562109 0.078 Uiso 0.322(13) 1 calc R U P A 2
C3S C 0.4735(4) 0.1051(3) 0.5014(3) 0.0622(11) Uani 1 1 d D U . . .
H3S H 0.453832 0.178368 0.499808 0.075 Uiso 1 1 calc R U . A 1


_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
P1S F3S 1.578(2) . ?
P1S F6S 1.578(2) . ?
P1S F2S 1.579(2) . ?
P1S F1S 1.588(2) . ?
P1S F4S 1.589(2) . ?
P1S F5S 1.592(2) . ?
Ir1 C50 2.013(3) . ?
Ir1 C41 2.022(3) . ?
Ir1 C21 2.045(3) . ?
Ir1 N1 2.046(2) . ?
Ir1 N2 2.054(2) . ?
Ir1 N4 2.190(2) . ?
F1 C23 1.356(3) . ?
F2 C25 1.358(3) . ?
F3 C43 1.361(3) . ?
F4 C45 1.354(3) . ?
O1 C70 1.369(4) . ?
O1 C64 1.375(3) . ?
O2 C70 1.192(4) . ?
O3 C76 1.200(4) . ?
O4 C76 1.385(4) . ?
O4 C74 1.385(5) . ?
N1 C12 1.344(4) . ?
N1 C16 1.374(4) . ?
N2 C32 1.345(4) . ?
N2 C36 1.369(4) . ?
N3 C50 1.151(4) . ?
N3 C51 1.398(3) . ?
N4 C66 1.339(4) . ?
N4 C62 1.350(3) . ?
C12 C13 1.371(4) . ?
C13 C14 1.382(5) . ?
C14 C15 1.380(5) . ?
C15 C16 1.387(4) . ?
C16 C26 1.466(4) . ?
C21 C22 1.394(4) . ?
C21 C26 1.416(4) . ?
C22 C23 1.377(4) . ?
C23 C24 1.375(4) . ?
C24 C25 1.374(4) . ?
C25 C26 1.389(4) . ?
C32 C33 1.380(4) . ?
C33 C34 1.384(5) . ?
C34 C35 1.377(5) . ?
C35 C36 1.391(4) . ?
C36 C46 1.463(4) . ?
C41 C42 1.396(4) . ?
C41 C46 1.412(4) . ?
C42 C43 1.379(4) . ?
C43 C44 1.376(4) . ?
C44 C45 1.375(5) . ?
C45 C46 1.391(4) . ?
C51 C52 1.394(4) . ?
C51 C56 1.404(4) . ?
C52 C53 1.393(4) . ?
C52 C57 1.503(4) . ?
C53 C54 1.382(4) . ?
C54 C55 1.388(4) . ?
C55 C56 1.390(4) . ?
C56 C58 1.498(4) . ?
C62 C63 1.373(4) . ?
C63 C64 1.380(4) . ?
C64 C65 1.384(4) . ?
C65 C66 1.383(4) . ?
C70 C71 1.487(4) . ?
C71 C72 1.350(5) . ?
C71 C76 1.463(5) . ?
C72 C73 1.426(5) . ?
C73 C74 1.384(5) . ?
C73 C85 1.397(5) . ?
C74 C82 1.369(5) . ?
C82 C83 1.395(7) . ?
C83 C84 1.385(7) . ?
C84 C85 1.378(5) . ?
C4S C5S 1.3894(10) . ?
C4S C9S 1.3900(10) . ?
C5S C6S 1.3890(10) . ?
C6S C7S 1.3887(10) . ?
C7S C8S 1.3889(10) . ?
C8S C9S 1.3895(10) . ?
C1S C2S 1.3892(10) . ?
C1S C3S 1.3899(10) 2_656 ?
C2S C3S 1.3883(10) . ?
C1SA C3S 1.3890(10) 2_656 ?
C1SA C2SA 1.3895(10) . ?
C2SA C3S 1.3904(10) . ?

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
F3S P1S F6S 88.71(15) . . ?
F3S P1S F2S 90.59(16) . . ?
F6S P1S F2S 90.86(14) . . ?
F3S P1S F1S 89.67(18) . . ?
F6S P1S F1S 90.08(15) . . ?
F2S P1S F1S 179.03(15) . . ?
F3S P1S F4S 179.33(16) . . ?
F6S P1S F4S 91.94(14) . . ?
F2S P1S F4S 89.55(15) . . ?
F1S P1S F4S 90.19(18) . . ?
F3S P1S F5S 90.78(15) . . ?
F6S P1S F5S 179.22(15) . . ?
F2S P1S F5S 89.73(14) . . ?
F1S P1S F5S 89.33(15) . . ?
F4S P1S F5S 88.56(14) . . ?
C50 Ir1 C41 86.08(11) . . ?
C50 Ir1 C21 173.43(10) . . ?
C41 Ir1 C21 87.85(10) . . ?
C50 Ir1 N1 97.92(10) . . ?
C41 Ir1 N1 94.29(10) . . ?
C21 Ir1 N1 80.02(10) . . ?
C50 Ir1 N2 89.53(10) . . ?
C41 Ir1 N2 80.30(10) . . ?
C21 Ir1 N2 91.93(10) . . ?
N1 Ir1 N2 170.51(9) . . ?
C50 Ir1 N4 93.01(9) . . ?
C41 Ir1 N4 178.85(10) . . ?
C21 Ir1 N4 93.09(9) . . ?
N1 Ir1 N4 86.53(9) . . ?
N2 Ir1 N4 99.00(9) . . ?
C70 O1 C64 124.3(2) . . ?
C76 O4 C74 122.8(3) . . ?
C12 N1 C16 119.2(2) . . ?
C12 N1 Ir1 124.5(2) . . ?
C16 N1 Ir1 116.32(18) . . ?
C32 N2 C36 119.7(2) . . ?
C32 N2 Ir1 124.22(19) . . ?
C36 N2 Ir1 115.99(18) . . ?
C50 N3 C51 173.2(3) . . ?
C66 N4 C62 116.8(2) . . ?
C66 N4 Ir1 121.26(18) . . ?
C62 N4 Ir1 121.15(18) . . ?
N1 C12 C13 122.9(3) . . ?
C12 C13 C14 118.6(3) . . ?
C15 C14 C13 119.2(3) . . ?
C14 C15 C16 120.6(3) . . ?
N1 C16 C15 119.4(3) . . ?
N1 C16 C26 113.6(2) . . ?
C15 C16 C26 126.9(3) . . ?
C22 C21 C26 119.2(2) . . ?
C22 C21 Ir1 127.1(2) . . ?
C26 C21 Ir1 113.61(19) . . ?
C23 C22 C21 119.1(3) . . ?
F1 C23 C24 117.9(3) . . ?
F1 C23 C22 118.4(3) . . ?
C24 C23 C22 123.7(3) . . ?
C25 C24 C23 116.4(3) . . ?
F2 C25 C24 116.2(3) . . ?
F2 C25 C26 120.2(3) . . ?
C24 C25 C26 123.6(3) . . ?
C25 C26 C21 118.1(3) . . ?
C25 C26 C16 126.2(3) . . ?
C21 C26 C16 115.7(2) . . ?
N2 C32 C33 122.2(3) . . ?
C32 C33 C34 118.7(3) . . ?
C35 C34 C33 119.4(3) . . ?
C34 C35 C36 120.4(3) . . ?
N2 C36 C35 119.6(3) . . ?
N2 C36 C46 113.7(2) . . ?
C35 C36 C46 126.7(3) . . ?
C42 C41 C46 119.3(3) . . ?
C42 C41 Ir1 126.4(2) . . ?
C46 C41 Ir1 114.2(2) . . ?
C43 C42 C41 118.7(3) . . ?
F3 C43 C44 117.6(3) . . ?
F3 C43 C42 118.6(3) . . ?
C44 C43 C42 123.8(3) . . ?
C45 C44 C43 116.6(3) . . ?
F4 C45 C44 116.5(3) . . ?
F4 C45 C46 120.5(3) . . ?
C44 C45 C46 123.0(3) . . ?
C45 C46 C41 118.6(3) . . ?
C45 C46 C36 125.7(3) . . ?
C41 C46 C36 115.8(2) . . ?
N3 C50 Ir1 172.3(2) . . ?
C52 C51 N3 118.0(2) . . ?
C52 C51 C56 123.8(3) . . ?
N3 C51 C56 118.2(2) . . ?
C53 C52 C51 117.0(3) . . ?
C53 C52 C57 121.9(3) . . ?
C51 C52 C57 121.1(3) . . ?
C54 C53 C52 120.8(3) . . ?
C53 C54 C55 120.8(3) . . ?
C54 C55 C56 120.9(3) . . ?
C55 C56 C51 116.7(3) . . ?
C55 C56 C58 122.2(3) . . ?
C51 C56 C58 121.1(3) . . ?
N4 C62 C63 123.4(3) . . ?
C62 C63 C64 118.5(3) . . ?
O1 C64 C63 114.5(3) . . ?
O1 C64 C65 125.9(3) . . ?
C63 C64 C65 119.5(3) . . ?
C66 C65 C64 117.9(3) . . ?
N4 C66 C65 123.8(3) . . ?
O2 C70 O1 122.9(3) . . ?
O2 C70 C71 127.7(3) . . ?
O1 C70 C71 109.4(3) . . ?
C72 C71 C76 120.7(3) . . ?
C72 C71 C70 121.2(3) . . ?
C76 C71 C70 118.1(3) . . ?
C71 C72 C73 121.2(3) . . ?
C74 C73 C85 118.3(3) . . ?
C74 C73 C72 118.5(3) . . ?
C85 C73 C72 123.2(3) . . ?
C82 C74 C73 122.7(4) . . ?
C82 C74 O4 116.9(4) . . ?
C73 C74 O4 120.5(3) . . ?
O3 C76 O4 116.8(3) . . ?
O3 C76 C71 127.0(3) . . ?
O4 C76 C71 116.2(3) . . ?
C74 C82 C83 117.9(4) . . ?
C84 C83 C82 121.0(4) . . ?
C85 C84 C83 119.7(4) . . ?
C84 C85 C73 120.4(4) . . ?
C5S C4S C9S 123.7(8) . . ?
C6S C5S C4S 116.5(7) . . ?
C7S C6S C5S 122.8(7) . . ?
C6S C7S C8S 117.0(6) . . ?
C7S C8S C9S 123.0(7) . . ?
C8S C9S C4S 116.3(7) . . ?
C2S C1S C3S 122.2(5) . 2_656 ?
C3S C2S C1S 116.2(5) . . ?
C3S C1SA C2SA 112.7(8) 2_656 . ?
C1SA C2SA C3S 125.8(9) . . ?
C2S C3S C1SA 116.2(6) . 2_656 ?
C2S C3S C1S 121.5(4) . 2_656 ?
C1SA C3S C2SA 121.4(4) 2_656 . ?

_refine_diff_density_max         1.408
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.085


####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 2126603'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H30 F10 Ir N4 O4 P'
_chemical_formula_weight         1163.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   11.885(2)
_cell_length_b                   13.195(3)
_cell_length_c                   16.517(3)
_cell_angle_alpha                105.127(2)
_cell_angle_beta                 97.590(2)
_cell_angle_gamma                101.773(2)
_cell_volume                     2400.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.46

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.671
_exptl_crystal_size_mid          0.393
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    2.902
_shelx_estimated_absorpt_T_min   0.246
_shelx_estimated_absorpt_T_max   0.713
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5460
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(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            33955
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.302
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11009
_reflns_number_gt                10052
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0436P)²+1.4298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11009
_refine_ls_number_parameters     668
_refine_ls_number_restraints     274
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.005
_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 0.76954(2) 0.70721(2) 0.78561(2) 0.01721(5) Uani 1 1 d . . . . .
P1S P 0.72380(10) 0.58025(10) 0.38956(8) 0.0475(3) Uani 1 1 d D U . . .
F1S F 0.6804(3) 0.6421(3) 0.47236(19) 0.0772(8) Uani 1 1 d D U . . .
F2S F 0.7742(3) 0.5281(3) 0.3103(2) 0.0833(9) Uani 1 1 d D U . . .
F3S F 0.8487(5) 0.6170(9) 0.4369(5) 0.107(2) Uani 0.535(7) 1 d D U P A 1
F4S F 0.5929(4) 0.5304(5) 0.3292(4) 0.0722(18) Uani 0.535(7) 1 d D U P A 1
F5S F 0.7124(8) 0.4696(6) 0.4110(7) 0.106(2) Uani 0.535(7) 1 d D U P A 1
F6S F 0.7236(8) 0.6830(5) 0.3574(6) 0.0806(17) Uani 0.535(7) 1 d D U P A 1
F3A F 0.8478(7) 0.6795(6) 0.4277(7) 0.0875(18) Uani 0.465(7) 1 d D U P A 2
F4A F 0.6122(6) 0.4999(6) 0.3831(8) 0.095(2) Uani 0.465(7) 1 d D U P A 2
F5A F 0.7919(8) 0.5252(6) 0.4548(5) 0.0716(17) Uani 0.465(7) 1 d D U P A 2
F6A F 0.6672(8) 0.6465(9) 0.3405(6) 0.084(2) Uani 0.465(7) 1 d D U P A 2
F1 F 0.9032(2) 0.61537(17) 1.07816(13) 0.0397(5) Uani 1 1 d . . . . .
F2 F 1.17258(18) 0.63422(18) 0.89719(15) 0.0426(5) Uani 1 1 d . . . . .
F3 F 1.0728(2) 1.10317(17) 0.88924(16) 0.0505(6) Uani 1 1 d . . . . .
F4 F 0.7541(2) 1.05416(18) 1.02583(16) 0.0544(7) Uani 1 1 d . . . . .
N1 N 0.9080(2) 0.69410(19) 0.72566(17) 0.0212(5) Uani 1 1 d . . . . .
N2 N 0.6451(2) 0.7281(2) 0.85889(17) 0.0219(5) Uani 1 1 d . . . . .
N3 N 0.6884(2) 0.54014(19) 0.71041(16) 0.0191(5) Uani 1 1 d . . . . .
N4 N 0.6645(2) 0.76596(19) 0.69756(16) 0.0203(5) Uani 1 1 d . . . . .
O1 O 0.6294(2) 0.1732(2) 0.84212(16) 0.0333(6) Uani 1 1 d . . . . .
O2 O 0.7410(2) 0.3338(2) 0.85384(17) 0.0414(7) Uani 1 1 d . . . . .
O3 O 0.7178(2) 1.12474(19) 0.52793(15) 0.0306(5) Uani 1 1 d . . . . .
O4 O 0.6046(3) 0.9585(2) 0.47719(15) 0.0391(6) Uani 1 1 d . . . . .
C12 C 0.9121(3) 0.7034(2) 0.6468(2) 0.0260(7) Uani 1 1 d . . . . .
H12 H 0.8469 0.7181 0.6163 0.031 Uiso 1 1 calc R U . . .
C13 C 1.0070(3) 0.6925(3) 0.6083(2) 0.0333(8) Uani 1 1 d . . . . .
H13 H 1.0070 0.6998 0.5526 0.040 Uiso 1 1 calc R U . . .
C14 C 1.1019(3) 0.6707(3) 0.6523(3) 0.0356(8) Uani 1 1 d . . . . .
H14 H 1.1681 0.6627 0.6271 0.043 Uiso 1 1 calc R U . . .
C15 C 1.0994(3) 0.6608(3) 0.7333(2) 0.0317(8) Uani 1 1 d . . . . .
H15 H 1.1646 0.6466 0.7642 0.038 Uiso 1 1 calc R U . . .
C16 C 1.0017(3) 0.6715(2) 0.7697(2) 0.0236(7) Uani 1 1 d . . . . .
C21 C 0.8716(3) 0.6653(2) 0.87181(19) 0.0199(6) Uani 1 1 d . . . . .
C22 C 0.8453(3) 0.6495(2) 0.9483(2) 0.0240(7) Uani 1 1 d . . . . .
H22 H 0.7706 0.6524 0.9620 0.029 Uiso 1 1 calc R U . . .
C23 C 0.9299(3) 0.6294(2) 1.0037(2) 0.0280(7) Uani 1 1 d . . . . .
C24 C 1.0403(3) 0.6251(3) 0.9889(2) 0.0306(8) Uani 1 1 d . . . . .
H24 H 1.0973 0.6136 1.0293 0.037 Uiso 1 1 calc R U . . .
C25 C 1.0634(3) 0.6382(3) 0.9127(2) 0.0295(8) Uani 1 1 d . . . . .
C26 C 0.9825(3) 0.6582(2) 0.8526(2) 0.0230(7) Uani 1 1 d . . . . .
C32 C 0.5453(3) 0.6530(3) 0.8518(2) 0.0263(7) Uani 1 1 d . . . . .
H32 H 0.5294 0.5856 0.8085 0.032 Uiso 1 1 calc R U . . .
C33 C 0.4660(4) 0.6691(3) 0.9039(3) 0.0379(9) Uani 1 1 d . . . . .
H33 H 0.3960 0.6147 0.8959 0.045 Uiso 1 1 calc R U . . .
C34 C 0.4898(4) 0.7662(3) 0.9685(3) 0.0440(10) Uani 1 1 d . . . . .
H34 H 0.4377 0.7789 1.0068 0.053 Uiso 1 1 calc R U . . .
C35 C 0.5915(4) 0.8447(3) 0.9762(2) 0.0405(9) Uani 1 1 d . . . . .
H35 H 0.6088 0.9117 1.0202 0.049 Uiso 1 1 calc R U . . .
C36 C 0.6681(3) 0.8266(3) 0.9207(2) 0.0269(7) Uani 1 1 d . . . . .
C41 C 0.8398(3) 0.8624(2) 0.85588(19) 0.0222(6) Uani 1 1 d . . . . .
C42 C 0.9418(3) 0.9307(2) 0.8476(2) 0.0272(7) Uani 1 1 d . . . . .
H42 H 0.9875 0.9042 0.8078 0.033 Uiso 1 1 calc R U . . .
C43 C 0.9748(3) 1.0380(3) 0.8985(2) 0.0349(9) Uani 1 1 d . . . . .
C44 C 0.9144(4) 1.0808(3) 0.9578(2) 0.0384(9) Uani 1 1 d . . . . .
H44 H 0.9390 1.1546 0.9917 0.046 Uiso 1 1 calc R U . . .
C45 C 0.8154(4) 1.0113(3) 0.9662(2) 0.0361(9) Uani 1 1 d . . . . .
C46 C 0.7752(3) 0.9032(3) 0.9178(2) 0.0274(7) Uani 1 1 d . . . . .
C52 C 0.6588(3) 0.5154(2) 0.6249(2) 0.0221(6) Uani 1 1 d . . . . .
H52 H 0.6774 0.5712 0.5987 0.027 Uiso 1 1 calc R U . . .
C53 C 0.6022(3) 0.4117(2) 0.5736(2) 0.0248(7) Uani 1 1 d . . . . .
H53 H 0.5819 0.3970 0.5134 0.030 Uiso 1 1 calc R U . . .
C54 C 0.5754(3) 0.3299(2) 0.6106(2) 0.0236(7) Uani 1 1 d . . . . .
H54 H 0.5359 0.2584 0.5763 0.028 Uiso 1 1 calc R U . . .
C55 C 0.6071(3) 0.3531(2) 0.6995(2) 0.0203(6) Uani 1 1 d . . . . .
C56 C 0.6654(3) 0.4597(2) 0.74642(19) 0.0199(6) Uani 1 1 d . . . . .
H56 H 0.6899 0.4762 0.8065 0.024 Uiso 1 1 calc R U . . .
C61 C 0.5750(3) 0.2668(2) 0.7401(2) 0.0228(6) Uani 1 1 d . . . . .
C62 C 0.4723(3) 0.1894(2) 0.7099(2) 0.0279(7) Uani 1 1 d . . . . .
H62 H 0.4179 0.1941 0.6643 0.033 Uiso 1 1 calc R U . . .
C63 C 0.4436(3) 0.1011(3) 0.7447(2) 0.0326(8) Uani 1 1 d . . . . .
C64 C 0.3371(4) 0.0208(3) 0.7167(3) 0.0475(11) Uani 1 1 d . . . . .
H64 H 0.2786 0.0241 0.6730 0.057 Uiso 1 1 calc R U . . .
C65 C 0.3180(5) -0.0626(3) 0.7532(3) 0.0575(13) Uani 1 1 d . . . . .
H65 H 0.2455 -0.1161 0.7350 0.069 Uiso 1 1 calc R U . . .
C66 C 0.4030(5) -0.0692(3) 0.8158(3) 0.0536(13) Uani 1 1 d . . . . .
H66 H 0.3890 -0.1279 0.8395 0.064 Uiso 1 1 calc R U . . .
C67 C 0.5081(4) 0.0087(3) 0.8445(3) 0.0453(10) Uani 1 1 d . . . . .
H67 H 0.5670 0.0039 0.8872 0.054 Uiso 1 1 calc R U . . .
C68 C 0.5258(4) 0.0942(3) 0.8093(2) 0.0331(8) Uani 1 1 d . . . . .
C69 C 0.6548(3) 0.2644(3) 0.8146(2) 0.0281(7) Uani 1 1 d . . . . .
C72 C 0.5477(3) 0.7234(2) 0.67252(19) 0.0237(7) Uani 1 1 d . . . . .
H72 H 0.5139 0.6580 0.6838 0.028 Uiso 1 1 calc R U . . .
C73 C 0.4759(3) 0.7717(3) 0.6311(2) 0.0259(7) Uani 1 1 d . . . . .
H73 H 0.3939 0.7402 0.6151 0.031 Uiso 1 1 calc R U . . .
C74 C 0.5228(3) 0.8658(3) 0.6129(2) 0.0263(7) Uani 1 1 d . . . . .
H74 H 0.4738 0.8997 0.5845 0.032 Uiso 1 1 calc R U . . .
C75 C 0.6434(3) 0.9103(2) 0.63683(19) 0.0237(7) Uani 1 1 d . . . . .
C76 C 0.7111(3) 0.8571(2) 0.6784(2) 0.0226(6) Uani 1 1 d . . . . .
H76 H 0.7935 0.8863 0.6940 0.027 Uiso 1 1 calc R U . . .
C81 C 0.7012(3) 1.0125(2) 0.6234(2) 0.0249(7) Uani 1 1 d . . . . .
C82 C 0.7820(3) 1.0921(3) 0.6849(2) 0.0275(7) Uani 1 1 d . . . . .
H82 H 0.8042 1.0817 0.7389 0.033 Uiso 1 1 calc R U . . .
C83 C 0.8350(3) 1.1920(3) 0.6699(2) 0.0273(7) Uani 1 1 d . . . . .
C84 C 0.9194(3) 1.2774(3) 0.7318(2) 0.0357(8) Uani 1 1 d . . . . .
H84 H 0.9460 1.2692 0.7860 0.043 Uiso 1 1 calc R U . . .
C85 C 0.9634(4) 1.3719(3) 0.7145(3) 0.0405(9) Uani 1 1 d . . . . .
H85 H 1.0208 1.4289 0.7563 0.049 Uiso 1 1 calc R U . . .
C86 C 0.9238(3) 1.3844(3) 0.6352(3) 0.0390(9) Uani 1 1 d . . . . .
H86 H 0.9537 1.4506 0.6237 0.047 Uiso 1 1 calc R U . . .
C87 C 0.8420(3) 1.3020(3) 0.5732(2) 0.0322(8) Uani 1 1 d . . . . .
H87 H 0.8154 1.3107 0.5192 0.039 Uiso 1 1 calc R U . . .
C88 C 0.7992(3) 1.2059(3) 0.5913(2) 0.0266(7) Uani 1 1 d . . . . .
C89 C 0.6696(3) 1.0262(3) 0.5388(2) 0.0273(7) 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 C21 2.008(3) . ?
Ir1 C41 2.011(3) . ?
Ir1 N1 2.044(3) . ?
Ir1 N2 2.048(3) . ?
Ir1 N3 2.172(2) . ?
Ir1 N4 2.186(3) . ?
P1S F4A 1.492(6) . ?
P1S F3S 1.501(6) . ?
P1S F6A 1.530(7) . ?
P1S F2S 1.566(3) . ?
P1S F5S 1.575(6) . ?
P1S F6S 1.580(6) . ?
P1S F1S 1.606(3) . ?
P1S F4S 1.636(5) . ?
P1S F5A 1.662(6) . ?
P1S F3A 1.680(6) . ?
F1 C23 1.359(4) . ?
F2 C25 1.364(4) . ?
F3 C43 1.351(4) . ?
F4 C45 1.374(4) . ?
N1 C12 1.346(4) . ?
N1 C16 1.376(4) . ?
N2 C32 1.351(4) . ?
N2 C36 1.376(4) . ?
N3 C56 1.345(4) . ?
N3 C52 1.345(4) . ?
N4 C72 1.351(4) . ?
N4 C76 1.351(4) . ?
O1 C68 1.378(4) . ?
O1 C69 1.386(4) . ?
O2 C69 1.200(4) . ?
O3 C89 1.377(4) . ?
O3 C88 1.379(4) . ?
O4 C89 1.211(4) . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(5) . ?
C15 H15 0.9500 . ?
C16 C26 1.465(5) . ?
C21 C22 1.398(5) . ?
C21 C26 1.411(5) . ?
C22 C23 1.381(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(5) . ?
C24 C25 1.370(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.403(5) . ?
C32 C33 1.369(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(5) . ?
C35 H35 0.9500 . ?
C36 C46 1.470(5) . ?
C41 C42 1.401(5) . ?
C41 C46 1.420(5) . ?
C42 C43 1.389(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.363(6) . ?
C44 C45 1.383(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(4) . ?
C52 C53 1.382(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.400(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.397(4) . ?
C55 C61 1.478(4) . ?
C56 H56 0.9500 . ?
C61 C62 1.359(4) . ?
C61 C69 1.463(5) . ?
C62 C63 1.429(5) . ?
C62 H62 0.9500 . ?
C63 C68 1.383(5) . ?
C63 C64 1.407(5) . ?
C64 C65 1.381(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.380(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.381(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.391(5) . ?
C67 H67 0.9500 . ?
C72 C73 1.378(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.378(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.393(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.395(4) . ?
C75 C81 1.470(4) . ?
C76 H76 0.9500 . ?
C81 C82 1.353(4) . ?
C81 C89 1.464(4) . ?
C82 C83 1.437(5) . ?
C82 H82 0.9500 . ?
C83 C88 1.383(5) . ?
C83 C84 1.410(5) . ?
C84 C85 1.368(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.394(6) . ?
C85 H85 0.9500 . ?
C86 C87 1.379(5) . ?
C86 H86 0.9500 . ?
C87 C88 1.388(5) . ?
C87 H87 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
C21 Ir1 C41 87.37(12) . . ?
C21 Ir1 N1 80.45(12) . . ?
C41 Ir1 N1 94.87(12) . . ?
C21 Ir1 N2 94.20(12) . . ?
C41 Ir1 N2 80.66(12) . . ?
N1 Ir1 N2 173.22(10) . . ?
C21 Ir1 N3 93.45(10) . . ?
C41 Ir1 N3 178.26(11) . . ?
N1 Ir1 N3 86.79(10) . . ?
N2 Ir1 N3 97.74(10) . . ?
C21 Ir1 N4 175.54(9) . . ?
C41 Ir1 N4 88.17(11) . . ?
N1 Ir1 N4 99.86(10) . . ?
N2 Ir1 N4 85.15(10) . . ?
N3 Ir1 N4 91.01(9) . . ?
F4A P1S F6A 95.2(5) . . ?
F4A P1S F2S 104.5(4) . . ?
F3S P1S F2S 85.6(4) . . ?
F6A P1S F2S 91.0(4) . . ?
F3S P1S F5S 89.5(5) . . ?
F2S P1S F5S 86.9(3) . . ?
F3S P1S F6S 96.7(5) . . ?
F2S P1S F6S 89.9(4) . . ?
F5S P1S F6S 172.8(5) . . ?
F4A P1S F1S 80.0(4) . . ?
F3S P1S F1S 91.2(4) . . ?
F6A P1S F1S 88.0(4) . . ?
F2S P1S F1S 175.5(2) . . ?
F5S P1S F1S 96.2(3) . . ?
F6S P1S F1S 87.3(4) . . ?
F3S P1S F4S 173.2(4) . . ?
F2S P1S F4S 87.9(3) . . ?
F5S P1S F4S 88.4(4) . . ?
F6S P1S F4S 85.1(4) . . ?
F1S P1S F4S 95.4(2) . . ?
F4A P1S F5A 89.1(5) . . ?
F6A P1S F5A 171.5(5) . . ?
F2S P1S F5A 94.9(3) . . ?
F1S P1S F5A 85.5(3) . . ?
F4A P1S F3A 163.0(6) . . ?
F6A P1S F3A 92.1(5) . . ?
F2S P1S F3A 90.7(4) . . ?
F1S P1S F3A 84.9(4) . . ?
F5A P1S F3A 81.8(4) . . ?
C12 N1 C16 118.8(3) . . ?
C12 N1 Ir1 124.8(2) . . ?
C16 N1 Ir1 116.3(2) . . ?
C32 N2 C36 118.7(3) . . ?
C32 N2 Ir1 125.2(2) . . ?
C36 N2 Ir1 116.1(2) . . ?
C56 N3 C52 118.3(2) . . ?
C56 N3 Ir1 122.3(2) . . ?
C52 N3 Ir1 119.4(2) . . ?
C72 N4 C76 117.9(3) . . ?
C72 N4 Ir1 120.8(2) . . ?
C76 N4 Ir1 120.4(2) . . ?
C68 O1 C69 122.3(3) . . ?
C89 O3 C88 122.3(3) . . ?
N1 C12 C13 122.9(3) . . ?
N1 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 118.7(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N1 C16 C15 120.0(3) . . ?
N1 C16 C26 112.7(3) . . ?
C15 C16 C26 127.3(3) . . ?
C22 C21 C26 119.2(3) . . ?
C22 C21 Ir1 126.5(2) . . ?
C26 C21 Ir1 114.2(2) . . ?
C23 C22 C21 118.8(3) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
F1 C23 C24 117.9(3) . . ?
F1 C23 C22 117.9(3) . . ?
C24 C23 C22 124.1(3) . . ?
C25 C24 C23 116.2(3) . . ?
C25 C24 H24 121.9 . . ?
C23 C24 H24 121.9 . . ?
F2 C25 C24 116.9(3) . . ?
F2 C25 C26 119.6(3) . . ?
C24 C25 C26 123.4(3) . . ?
C25 C26 C21 118.2(3) . . ?
C25 C26 C16 125.8(3) . . ?
C21 C26 C16 116.0(3) . . ?
N2 C32 C33 123.3(3) . . ?
N2 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
C32 C33 C34 118.7(4) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C33 C34 C35 118.7(4) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
N2 C36 C35 119.6(3) . . ?
N2 C36 C46 113.2(3) . . ?
C35 C36 C46 127.3(3) . . ?
C42 C41 C46 119.4(3) . . ?
C42 C41 Ir1 126.3(2) . . ?
C46 C41 Ir1 114.2(2) . . ?
C43 C42 C41 118.9(3) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
F3 C43 C44 118.2(3) . . ?
F3 C43 C42 118.2(4) . . ?
C44 C43 C42 123.6(3) . . ?
C43 C44 C45 116.6(3) . . ?
C43 C44 H44 121.7 . . ?
C45 C44 H44 121.7 . . ?
F4 C45 C44 116.8(3) . . ?
F4 C45 C46 119.3(4) . . ?
C44 C45 C46 123.9(4) . . ?
C45 C46 C41 117.6(3) . . ?
C45 C46 C36 126.7(3) . . ?
C41 C46 C36 115.7(3) . . ?
N3 C52 C53 122.4(3) . . ?
N3 C52 H52 118.8 . . ?
C53 C52 H52 118.8 . . ?
C54 C53 C52 119.4(3) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 119.4(3) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 117.6(3) . . ?
C56 C55 C61 122.7(3) . . ?
C54 C55 C61 119.7(3) . . ?
N3 C56 C55 123.0(3) . . ?
N3 C56 H56 118.5 . . ?
C55 C56 H56 118.5 . . ?
C62 C61 C69 119.0(3) . . ?
C62 C61 C55 121.4(3) . . ?
C69 C61 C55 119.6(3) . . ?
C61 C62 C63 122.0(3) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
C68 C63 C64 118.4(4) . . ?
C68 C63 C62 117.8(3) . . ?
C64 C63 C62 123.8(4) . . ?
C65 C64 C63 119.6(5) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C66 C65 C64 120.8(4) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C65 C66 C67 120.7(4) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C66 C67 C68 118.5(4) . . ?
C66 C67 H67 120.8 . . ?
C68 C67 H67 120.8 . . ?
O1 C68 C63 121.0(3) . . ?
O1 C68 C67 117.0(4) . . ?
C63 C68 C67 122.0(4) . . ?
O2 C69 O1 116.8(3) . . ?
O2 C69 C61 126.1(3) . . ?
O1 C69 C61 117.1(3) . . ?
N4 C72 C73 122.1(3) . . ?
N4 C72 H72 118.9 . . ?
C73 C72 H72 118.9 . . ?
C72 C73 C74 120.1(3) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C73 C74 C75 118.8(3) . . ?
C73 C74 H74 120.6 . . ?
C75 C74 H74 120.6 . . ?
C74 C75 C76 118.1(3) . . ?
C74 C75 C81 122.9(3) . . ?
C76 C75 C81 118.9(3) . . ?
N4 C76 C75 122.9(3) . . ?
N4 C76 H76 118.5 . . ?
C75 C76 H76 118.5 . . ?
C82 C81 C89 119.7(3) . . ?
C82 C81 C75 122.8(3) . . ?
C89 C81 C75 117.4(3) . . ?
C81 C82 C83 121.3(3) . . ?
C81 C82 H82 119.4 . . ?
C83 C82 H82 119.4 . . ?
C88 C83 C84 118.3(3) . . ?
C88 C83 C82 118.2(3) . . ?
C84 C83 C82 123.5(3) . . ?
C85 C84 C83 120.6(4) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
C84 C85 C86 119.8(4) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 H85 120.1 . . ?
C87 C86 C85 120.9(3) . . ?
C87 C86 H86 119.5 . . ?
C85 C86 H86 119.5 . . ?
C86 C87 C88 118.7(3) . . ?
C86 C87 H87 120.7 . . ?
C88 C87 H87 120.7 . . ?
O3 C88 C83 120.9(3) . . ?
O3 C88 C87 117.4(3) . . ?
C83 C88 C87 121.7(3) . . ?
O4 C89 O3 116.7(3) . . ?
O4 C89 C81 125.9(3) . . ?
O3 C89 C81 117.4(3) . . ?

_refine_diff_density_max         2.818
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.107




