# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_ga_91126e_a
_database_code_depnum_ccdc_archive 'CCDC 2165997'
loop_
_audit_author_name
_audit_author_address
'Yawei Liu'
;Fudan University
China
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H49 Cl4 F6 Ir N5 O P S3'
_chemical_formula_weight         1479.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   10.6615(5)
_cell_length_b                   14.8511(7)
_cell_length_c                   19.4840(10)
_cell_angle_alpha                100.1890(10)
_cell_angle_beta                 94.720(2)
_cell_angle_gamma                94.4140(10)
_cell_volume                     3012.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9251
_cell_measurement_theta_min      4.29
_cell_measurement_theta_max      54.90

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_F_000             1476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    5.103
_shelx_estimated_absorpt_T_min   0.362
_shelx_estimated_absorpt_T_max   0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\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            97843
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.981
_diffrn_reflns_theta_max         54.966
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11402
_reflns_number_gt                11273
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0249P)²+4.0931P] 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         11402
_refine_ls_number_parameters     798
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.55489(2) 0.24542(2) 0.23751(2) 0.01959(4) Uani 1 1 d . . . . .
P1 P 0.21522(7) 0.22028(5) 0.59116(4) 0.03719(16) Uani 1 1 d . . . . .
F1 F 0.33434(18) 0.17781(13) 0.55650(10) 0.0508(4) Uani 1 1 d . . . . .
F2 F 0.09756(19) 0.26188(13) 0.62667(12) 0.0576(5) Uani 1 1 d . . . . .
F3 F 0.17089(18) 0.12211(13) 0.60801(11) 0.0541(5) Uani 1 1 d . . . . .
F4 F 0.2598(2) 0.31785(13) 0.57402(12) 0.0623(6) Uani 1 1 d . . . . .
F5 F 0.1332(2) 0.19477(14) 0.51749(10) 0.0611(5) Uani 1 1 d . . . . .
F6 F 0.2984(2) 0.24557(18) 0.66493(10) 0.0684(6) Uani 1 1 d . . . . .
N1 N 0.57116(19) 0.15179(14) 0.30998(10) 0.0242(4) Uani 1 1 d . . . . .
N2 N 0.47967(18) 0.31301(13) 0.32948(10) 0.0221(4) Uani 1 1 d . . . . .
N4 N 0.40446(19) 0.14645(14) 0.19237(10) 0.0235(4) Uani 1 1 d . . . . .
N5 N 0.70693(19) 0.34704(14) 0.27717(10) 0.0234(4) Uani 1 1 d . . . . .
O1 O 0.2381(2) 0.85584(14) 0.46179(10) 0.0417(5) Uani 1 1 d . . . . .
S1 S 0.22644(9) 0.96615(6) 0.33940(5) 0.0537(2) Uani 1 1 d . . . . .
S2 S 0.63785(6) 0.02183(4) 0.06413(3) 0.03290(14) Uani 1 1 d . . . . .
S3 S 0.56512(7) 0.50715(4) 0.15099(4) 0.03657(15) Uani 1 1 d . . . . .
C1 C 0.6158(2) 0.06886(17) 0.29577(14) 0.0284(5) Uani 1 1 d . . . . .
H1 H 0.646423 0.050326 0.251506 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6188(3) 0.00993(18) 0.34275(15) 0.0348(6) Uani 1 1 d . . . . .
H2 H 0.652278 -0.047724 0.331432 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5725(3) 0.0358(2) 0.40649(16) 0.0404(7) Uani 1 1 d . . . . .
H3 H 0.572892 -0.004117 0.439586 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5255(3) 0.12014(19) 0.42181(15) 0.0353(6) Uani 1 1 d . . . . .
H4 H 0.493450 0.139008 0.465641 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5253(2) 0.17736(17) 0.37260(12) 0.0247(5) Uani 1 1 d . . . . .
C6 C 0.4789(2) 0.26908(16) 0.38450(12) 0.0233(5) Uani 1 1 d . . . . .
C7 C 0.4379(2) 0.31054(18) 0.44750(13) 0.0298(5) Uani 1 1 d . . . . .
H7 H 0.435134 0.278345 0.485442 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4013(3) 0.39873(18) 0.45460(13) 0.0303(5) Uani 1 1 d . . . . .
H8 H 0.372022 0.426896 0.497238 0.036 Uiso 1 1 calc R U . . .
C9 C 0.4073(2) 0.44631(17) 0.39927(13) 0.0257(5) Uani 1 1 d . . . . .
C10 C 0.4452(2) 0.39884(16) 0.33734(12) 0.0239(5) Uani 1 1 d . . . . .
H10 H 0.446715 0.429128 0.298321 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3765(2) 0.54199(17) 0.40212(13) 0.0267(5) Uani 1 1 d . . . . .
C12 C 0.4388(3) 0.59806(18) 0.36300(14) 0.0317(6) Uani 1 1 d . . . . .
H12 H 0.504170 0.575035 0.336504 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4078(3) 0.68631(18) 0.36185(14) 0.0329(6) Uani 1 1 d . . . . .
H13 H 0.452953 0.723507 0.335428 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3103(3) 0.72148(18) 0.39931(13) 0.0305(5) Uani 1 1 d . . . . .
C15 C 0.2519(3) 0.66730(19) 0.44111(14) 0.0338(6) Uani 1 1 d . . . . .
H15 H 0.188812 0.691262 0.468987 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2841(3) 0.57884(19) 0.44282(14) 0.0317(6) Uani 1 1 d . . . . .
H16 H 0.243201 0.543118 0.471824 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2722(3) 0.81450(18) 0.39676(14) 0.0339(6) Uani 1 1 d . . . . .
C18 C 0.2677(3) 0.85414(19) 0.34026(15) 0.0364(6) Uani 1 1 d . . . . .
C19 C 0.2021(4) 1.0027(2) 0.42983(19) 0.0585(9) Uani 1 1 d . . . . .
H19A H 0.283203 1.029672 0.456632 0.070 Uiso 1 1 calc R U . . .
H19B H 0.142059 1.050586 0.433814 0.070 Uiso 1 1 calc R U . . .
C20 C 0.1508(3) 0.9234(2) 0.45993(19) 0.0511(8) Uani 1 1 d . . . . .
H20A H 0.129647 0.946059 0.508101 0.061 Uiso 1 1 calc R U . . .
H20B H 0.071927 0.894798 0.431477 0.061 Uiso 1 1 calc R U . . .
C21 C 0.2835(3) 0.80752(19) 0.26754(15) 0.0353(6) Uani 1 1 d . . . . .
C22 C 0.1831(3) 0.7533(2) 0.22766(16) 0.0449(7) Uani 1 1 d . . . . .
H22 H 0.107741 0.741364 0.248642 0.054 Uiso 1 1 calc R U . . .
C23 C 0.1896(3) 0.7158(2) 0.15771(17) 0.0492(8) Uani 1 1 d . . . . .
H23 H 0.117970 0.680008 0.131610 0.059 Uiso 1 1 calc R U . . .
C24 C 0.2988(3) 0.7296(2) 0.12503(16) 0.0438(7) Uani 1 1 d . . . . .
C25 C 0.4007(3) 0.7831(2) 0.16567(18) 0.0493(8) Uani 1 1 d . . . . .
H25 H 0.477645 0.792778 0.145548 0.059 Uiso 1 1 calc R U . . .
C26 C 0.3919(3) 0.8222(2) 0.23465(18) 0.0458(7) Uani 1 1 d . . . . .
H26 H 0.461997 0.860326 0.260334 0.055 Uiso 1 1 calc R U . . .
N3 N 0.2974(19) 0.6901(10) 0.0531(7) 0.048(2) Uani 0.75(6) 1 d . U P A 1
C27 C 0.182(2) 0.6460(14) 0.0113(10) 0.064(3) Uani 0.75(6) 1 d . U P A 1
H27A H 0.148048 0.594791 0.031988 0.096 Uiso 0.75(6) 1 calc R U P A 1
H27B H 0.200554 0.622873 -0.036662 0.096 Uiso 0.75(6) 1 calc R U P A 1
H27C H 0.119058 0.690860 0.010629 0.096 Uiso 0.75(6) 1 calc R U P A 1
C28 C 0.3958(17) 0.7242(9) 0.0157(6) 0.062(3) Uani 0.75(6) 1 d . U P A 1
H28A H 0.393431 0.790601 0.018575 0.093 Uiso 0.75(6) 1 calc R U P A 1
H28B H 0.383002 0.693506 -0.033528 0.093 Uiso 0.75(6) 1 calc R U P A 1
H28C H 0.478053 0.711788 0.036494 0.093 Uiso 0.75(6) 1 calc R U P A 1
N3' N 0.336(4) 0.693(3) 0.062(2) 0.045(6) Uani 0.25(6) 1 d D U P A 2
C27' C 0.219(5) 0.662(4) 0.017(2) 0.051(9) Uani 0.25(6) 1 d D U P A 2
H27D H 0.169531 0.615964 0.035960 0.076 Uiso 0.25(6) 1 calc R U P A 2
H27E H 0.238384 0.635624 -0.030554 0.076 Uiso 0.25(6) 1 calc R U P A 2
H27F H 0.169441 0.714910 0.014147 0.076 Uiso 0.25(6) 1 calc R U P A 2
C28' C 0.443(7) 0.735(3) 0.033(3) 0.083(12) Uani 0.25(6) 1 d D U P A 2
H28D H 0.434539 0.800517 0.035633 0.125 Uiso 0.25(6) 1 calc R U P A 2
H28E H 0.444008 0.705580 -0.016471 0.125 Uiso 0.25(6) 1 calc R U P A 2
H28F H 0.521679 0.726231 0.059342 0.125 Uiso 0.25(6) 1 calc R U P A 2
C29 C 0.6391(2) 0.17230(16) 0.16008(12) 0.0234(5) Uani 1 1 d . . . . .
C30 C 0.7610(2) 0.17672(17) 0.13174(12) 0.0249(5) Uani 1 1 d . . . . .
C31 C 0.8629(2) 0.24452(18) 0.14737(14) 0.0294(5) Uani 1 1 d . . . . .
H31 H 0.857795 0.298210 0.181330 0.035 Uiso 1 1 calc R U . . .
C32 C 0.9711(3) 0.2334(2) 0.11337(15) 0.0365(6) Uani 1 1 d . . . . .
H32 H 1.039794 0.279905 0.124017 0.044 Uiso 1 1 calc R U . . .
C33 C 0.9808(3) 0.1548(2) 0.06368(16) 0.0383(6) Uani 1 1 d . . . . .
H33 H 1.056611 0.148069 0.041566 0.046 Uiso 1 1 calc R U . . .
C34 C 0.8826(3) 0.0870(2) 0.04624(15) 0.0366(6) Uani 1 1 d . . . . .
H34 H 0.888953 0.033856 0.011992 0.044 Uiso 1 1 calc R U . . .
C35 C 0.7730(2) 0.09831(18) 0.08018(13) 0.0293(5) Uani 1 1 d . . . . .
C36 C 0.5671(2) 0.09394(17) 0.12722(13) 0.0256(5) Uani 1 1 d . . . . .
C37 C 0.4413(2) 0.07684(17) 0.14596(13) 0.0266(5) Uani 1 1 d . . . . .
C38 C 0.3631(3) -0.00445(18) 0.11980(14) 0.0336(6) Uani 1 1 d . . . . .
H38 H 0.392444 -0.052035 0.087502 0.040 Uiso 1 1 calc R U . . .
C39 C 0.2451(3) -0.01495(19) 0.14080(16) 0.0386(6) Uani 1 1 d . . . . .
H39 H 0.193464 -0.071098 0.125357 0.046 Uiso 1 1 calc R U . . .
C40 C 0.2003(3) 0.05815(19) 0.18562(14) 0.0324(6) Uani 1 1 d . . . . .
C41 C 0.0762(3) 0.0528(2) 0.20669(17) 0.0413(7) Uani 1 1 d . . . . .
H41 H 0.021568 -0.001836 0.190730 0.050 Uiso 1 1 calc R U . . .
C42 C 0.0344(3) 0.1239(2) 0.24901(17) 0.0453(7) Uani 1 1 d . . . . .
H42 H -0.047732 0.118462 0.264252 0.054 Uiso 1 1 calc R U . . .
C43 C 0.1125(3) 0.2056(2) 0.27028(16) 0.0428(7) Uani 1 1 d . . . . .
H43 H 0.081483 0.256236 0.298689 0.051 Uiso 1 1 calc R U . . .
C44 C 0.2333(3) 0.2143(2) 0.25103(14) 0.0345(6) Uani 1 1 d . . . . .
H44 H 0.284236 0.270999 0.265356 0.041 Uiso 1 1 calc R U . . .
C45 C 0.2815(2) 0.13962(18) 0.21019(12) 0.0265(5) Uani 1 1 d . . . . .
C46 C 0.5196(2) 0.33935(16) 0.17724(12) 0.0232(5) Uani 1 1 d . . . . .
C47 C 0.4281(2) 0.34764(17) 0.12004(13) 0.0263(5) Uani 1 1 d . . . . .
C48 C 0.3335(3) 0.2834(2) 0.08142(14) 0.0338(6) Uani 1 1 d . . . . .
H48 H 0.320579 0.224001 0.092861 0.041 Uiso 1 1 calc R U . . .
C49 C 0.2589(3) 0.3063(2) 0.02664(16) 0.0434(7) Uani 1 1 d . . . . .
H49 H 0.196064 0.262023 0.000241 0.052 Uiso 1 1 calc R U . . .
C50 C 0.2749(3) 0.3941(2) 0.00961(17) 0.0472(8) Uani 1 1 d . . . . .
H50 H 0.222085 0.408813 -0.027738 0.057 Uiso 1 1 calc R U . . .
C51 C 0.3659(3) 0.4589(2) 0.04623(16) 0.0426(7) Uani 1 1 d . . . . .
H51 H 0.376904 0.518332 0.034728 0.051 Uiso 1 1 calc R U . . .
C52 C 0.4422(3) 0.43540(19) 0.10080(14) 0.0326(6) Uani 1 1 d . . . . .
C53 C 0.5971(2) 0.41917(17) 0.19681(13) 0.0272(5) Uani 1 1 d . . . . .
C54 C 0.6952(2) 0.42601(17) 0.25291(13) 0.0262(5) Uani 1 1 d . . . . .
C55 C 0.7712(3) 0.50838(18) 0.28157(15) 0.0354(6) Uani 1 1 d . . . . .
H55 H 0.759766 0.562642 0.263195 0.042 Uiso 1 1 calc R U . . .
C56 C 0.8604(3) 0.5094(2) 0.33540(16) 0.0387(6) Uani 1 1 d . . . . .
H56 H 0.909620 0.565008 0.356328 0.046 Uiso 1 1 calc R U . . .
C57 C 0.8796(3) 0.42767(19) 0.36013(14) 0.0327(6) Uani 1 1 d . . . . .
C58 C 0.9758(3) 0.4242(2) 0.41403(15) 0.0413(7) Uani 1 1 d . . . . .
H58 H 1.026504 0.479087 0.435121 0.050 Uiso 1 1 calc R U . . .
C59 C 0.9975(3) 0.3447(2) 0.43645(14) 0.0406(7) Uani 1 1 d . . . . .
H59 H 1.062064 0.343999 0.472969 0.049 Uiso 1 1 calc R U . . .
C60 C 0.9232(3) 0.2635(2) 0.40481(14) 0.0368(6) Uani 1 1 d . . . . .
H60 H 0.938503 0.207478 0.419717 0.044 Uiso 1 1 calc R U . . .
C61 C 0.8284(2) 0.26409(19) 0.35238(13) 0.0290(5) Uani 1 1 d . . . . .
H61 H 0.779751 0.208267 0.331360 0.035 Uiso 1 1 calc R U . . .
C62 C 0.8025(2) 0.34593(17) 0.32955(12) 0.0251(5) Uani 1 1 d . . . . .
C63 C 0.1441(5) 0.1825(3) 0.7842(2) 0.0726(12) Uani 1 1 d . . . . .
H63A H 0.174796 0.178919 0.737287 0.087 Uiso 1 1 calc R U . . .
H63B H 0.053246 0.160203 0.777518 0.087 Uiso 1 1 calc R U . . .
Cl1 Cl 0.16150(12) 0.29602(7) 0.82693(6) 0.0730(3) Uani 1 1 d . . . . .
Cl2 Cl 0.22726(10) 0.11032(7) 0.83047(7) 0.0741(3) Uani 1 1 d . . . . .
C64 C 0.1537(4) 0.4861(4) 0.1801(3) 0.0895(15) Uani 1 1 d . . . . .
H64A H 0.201669 0.442530 0.150510 0.107 Uiso 1 1 calc R U . . .
H64B H 0.200357 0.547816 0.186790 0.107 Uiso 1 1 calc R U . . .
Cl3 Cl 0.00301(11) 0.48908(7) 0.13581(6) 0.0765(3) Uani 1 1 d . . . . .
Cl4 Cl 0.14658(13) 0.45455(13) 0.25869(7) 0.1025(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C46 2.014(2) . ?
Ir1 C29 2.014(2) . ?
Ir1 N4 2.110(2) . ?
Ir1 N5 2.123(2) . ?
Ir1 N2 2.1414(19) . ?
Ir1 N1 2.156(2) . ?
P1 F5 1.587(2) . ?
P1 F4 1.590(2) . ?
P1 F6 1.594(2) . ?
P1 F2 1.5952(19) . ?
P1 F3 1.5954(19) . ?
P1 F1 1.6065(19) . ?
N1 C1 1.346(3) . ?
N1 C5 1.354(3) . ?
N2 C10 1.340(3) . ?
N2 C6 1.350(3) . ?
N4 C37 1.353(3) . ?
N4 C45 1.384(3) . ?
N5 C54 1.350(3) . ?
N5 C62 1.385(3) . ?
O1 C17 1.396(3) . ?
O1 C20 1.423(4) . ?
S1 C18 1.756(3) . ?
S1 C19 1.796(4) . ?
S2 C35 1.736(3) . ?
S2 C36 1.743(2) . ?
S3 C52 1.737(3) . ?
S3 C53 1.747(2) . ?
C1 C2 1.374(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.471(3) . ?
C6 C7 1.393(3) . ?
C7 C8 1.382(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(3) . ?
C9 C11 1.476(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(4) . ?
C11 C16 1.399(3) . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(4) . ?
C14 C17 1.478(4) . ?
C15 C16 1.389(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.336(4) . ?
C18 C21 1.492(4) . ?
C19 C20 1.492(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.381(4) . ?
C21 C26 1.388(4) . ?
C22 C23 1.387(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(5) . ?
C23 H23 0.9500 . ?
C24 N3' 1.36(4) . ?
C24 C25 1.392(5) . ?
C24 N3 1.419(13) . ?
C25 C26 1.381(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N3 C28 1.436(11) . ?
N3 C27 1.461(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N3' C28' 1.46(2) . ?
N3' C27' 1.462(18) . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29 C36 1.368(3) . ?
C29 C30 1.455(3) . ?
C30 C31 1.398(4) . ?
C30 C35 1.418(3) . ?
C31 C32 1.384(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(4) . ?
C34 H34 0.9500 . ?
C36 C37 1.434(3) . ?
C37 C38 1.404(4) . ?
C38 C39 1.360(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.408(4) . ?
C39 H39 0.9500 . ?
C40 C45 1.417(4) . ?
C40 C41 1.418(4) . ?
C41 C42 1.349(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.395(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.404(4) . ?
C44 H44 0.9500 . ?
C46 C53 1.368(4) . ?
C46 C47 1.448(3) . ?
C47 C48 1.402(4) . ?
C47 C52 1.419(4) . ?
C48 C49 1.385(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.402(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.369(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.395(4) . ?
C51 H51 0.9500 . ?
C53 C54 1.434(4) . ?
C54 C55 1.413(4) . ?
C55 C56 1.353(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.406(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.417(4) . ?
C57 C62 1.419(4) . ?
C58 C59 1.360(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.403(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.379(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.405(4) . ?
C61 H61 0.9500 . ?
C63 Cl1 1.732(4) . ?
C63 Cl2 1.762(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 Cl4 1.685(5) . ?
C64 Cl3 1.767(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?

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
C46 Ir1 C29 90.32(9) . . ?
C46 Ir1 N4 97.50(9) . . ?
C29 Ir1 N4 79.77(9) . . ?
C46 Ir1 N5 79.75(9) . . ?
C29 Ir1 N5 98.37(9) . . ?
N4 Ir1 N5 176.70(7) . . ?
C46 Ir1 N2 97.22(8) . . ?
C29 Ir1 N2 171.96(8) . . ?
N4 Ir1 N2 101.90(7) . . ?
N5 Ir1 N2 80.33(7) . . ?
C46 Ir1 N1 171.97(8) . . ?
C29 Ir1 N1 97.10(8) . . ?
N4 Ir1 N1 80.88(7) . . ?
N5 Ir1 N1 102.10(7) . . ?
N2 Ir1 N1 75.53(7) . . ?
F5 P1 F4 89.92(12) . . ?
F5 P1 F6 179.59(14) . . ?
F4 P1 F6 90.11(13) . . ?
F5 P1 F2 90.45(12) . . ?
F4 P1 F2 90.39(11) . . ?
F6 P1 F2 89.95(12) . . ?
F5 P1 F3 89.95(12) . . ?
F4 P1 F3 179.67(13) . . ?
F6 P1 F3 90.03(12) . . ?
F2 P1 F3 89.91(11) . . ?
F5 P1 F1 90.27(11) . . ?
F4 P1 F1 90.13(11) . . ?
F6 P1 F1 89.33(12) . . ?
F2 P1 F1 179.12(12) . . ?
F3 P1 F1 89.57(11) . . ?
C1 N1 C5 118.6(2) . . ?
C1 N1 Ir1 124.89(17) . . ?
C5 N1 Ir1 116.37(16) . . ?
C10 N2 C6 118.9(2) . . ?
C10 N2 Ir1 123.62(16) . . ?
C6 N2 Ir1 117.19(16) . . ?
C37 N4 C45 118.3(2) . . ?
C37 N4 Ir1 112.97(16) . . ?
C45 N4 Ir1 128.31(16) . . ?
C54 N5 C62 118.2(2) . . ?
C54 N5 Ir1 112.73(16) . . ?
C62 N5 Ir1 128.44(16) . . ?
C17 O1 C20 115.5(2) . . ?
C18 S1 C19 100.70(15) . . ?
C35 S2 C36 89.46(12) . . ?
C52 S3 C53 89.36(12) . . ?
N1 C1 C2 122.6(2) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.1(2) . . ?
N1 C5 C6 115.5(2) . . ?
C4 C5 C6 123.4(2) . . ?
N2 C6 C7 120.7(2) . . ?
N2 C6 C5 115.3(2) . . ?
C7 C6 C5 124.0(2) . . ?
C8 C7 C6 119.7(2) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120.0(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 116.6(2) . . ?
C10 C9 C11 118.7(2) . . ?
C8 C9 C11 124.7(2) . . ?
N2 C10 C9 123.9(2) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
C12 C11 C16 118.1(2) . . ?
C12 C11 C9 120.1(2) . . ?
C16 C11 C9 121.8(2) . . ?
C13 C12 C11 121.5(2) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 120.5(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 118.1(2) . . ?
C15 C14 C17 120.3(2) . . ?
C13 C14 C17 121.5(3) . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C11 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C18 C17 O1 123.8(2) . . ?
C18 C17 C14 125.5(2) . . ?
O1 C17 C14 110.7(2) . . ?
C17 C18 C21 125.5(2) . . ?
C17 C18 S1 124.6(2) . . ?
C21 C18 S1 109.7(2) . . ?
C20 C19 S1 110.5(2) . . ?
C20 C19 H19A 109.6 . . ?
S1 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
S1 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
O1 C20 C19 112.3(3) . . ?
O1 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
O1 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C26 117.0(3) . . ?
C22 C21 C18 119.7(3) . . ?
C26 C21 C18 123.1(3) . . ?
C21 C22 C23 121.7(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 121.3(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
N3' C24 C23 133(2) . . ?
N3' C24 C25 109(2) . . ?
C23 C24 C25 116.9(3) . . ?
C23 C24 N3 118.0(8) . . ?
C25 C24 N3 125.1(8) . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C21 121.9(3) . . ?
C25 C26 H26 119.1 . . ?
C21 C26 H26 119.1 . . ?
C24 N3 C28 117.0(10) . . ?
C24 N3 C27 122.0(12) . . ?
C28 N3 C27 116.8(11) . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 N3' C28' 122(3) . . ?
C24 N3' C27' 105(3) . . ?
C28' N3' C27' 119(3) . . ?
N3' C27' H27D 109.5 . . ?
N3' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
N3' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
N3' C28' H28D 109.5 . . ?
N3' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
N3' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C36 C29 C30 109.8(2) . . ?
C36 C29 Ir1 112.96(17) . . ?
C30 C29 Ir1 137.12(18) . . ?
C31 C30 C35 117.8(2) . . ?
C31 C30 C29 130.3(2) . . ?
C35 C30 C29 112.0(2) . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.9(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 118.2(3) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C34 C35 C30 122.1(2) . . ?
C34 C35 S2 125.1(2) . . ?
C30 C35 S2 112.75(18) . . ?
C29 C36 C37 119.1(2) . . ?
C29 C36 S2 116.03(19) . . ?
C37 C36 S2 124.84(19) . . ?
N4 C37 C38 122.4(2) . . ?
N4 C37 C36 113.7(2) . . ?
C38 C37 C36 123.9(2) . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 119.4(3) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C39 C40 C45 119.0(2) . . ?
C39 C40 C41 122.0(3) . . ?
C45 C40 C41 119.0(3) . . ?
C42 C41 C40 121.1(3) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 119.6(3) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 121.4(3) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C45 120.1(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
N4 C45 C44 120.7(2) . . ?
N4 C45 C40 120.7(2) . . ?
C44 C45 C40 118.6(2) . . ?
C53 C46 C47 109.8(2) . . ?
C53 C46 Ir1 113.17(18) . . ?
C47 C46 Ir1 136.88(18) . . ?
C48 C47 C52 117.3(2) . . ?
C48 C47 C46 130.5(2) . . ?
C52 C47 C46 112.2(2) . . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 120.9(3) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C51 C50 C49 120.7(3) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 118.4(3) . . ?
C50 C51 H51 120.8 . . ?
C52 C51 H51 120.8 . . ?
C51 C52 C47 122.6(3) . . ?
C51 C52 S3 124.8(2) . . ?
C47 C52 S3 112.63(19) . . ?
C46 C53 C54 119.2(2) . . ?
C46 C53 S3 115.91(19) . . ?
C54 C53 S3 124.87(19) . . ?
N5 C54 C55 122.8(2) . . ?
N5 C54 C53 114.0(2) . . ?
C55 C54 C53 123.2(2) . . ?
C56 C55 C54 119.5(3) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C57 119.5(3) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C56 C57 C58 121.7(3) . . ?
C56 C57 C62 119.4(2) . . ?
C58 C57 C62 118.9(3) . . ?
C59 C58 C57 121.9(3) . . ?
C59 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
C58 C59 C60 119.0(3) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 H59 120.5 . . ?
C61 C60 C59 120.9(3) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C60 C61 C62 121.0(3) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
N5 C62 C61 121.3(2) . . ?
N5 C62 C57 120.4(2) . . ?
C61 C62 C57 118.3(2) . . ?
Cl1 C63 Cl2 112.7(3) . . ?
Cl1 C63 H63A 109.0 . . ?
Cl2 C63 H63A 109.0 . . ?
Cl1 C63 H63B 109.0 . . ?
Cl2 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
Cl4 C64 Cl3 113.0(3) . . ?
Cl4 C64 H64A 109.0 . . ?
Cl3 C64 H64A 109.0 . . ?
Cl4 C64 H64B 109.0 . . ?
Cl3 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?

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
C5 N1 C1 C2 -1.2(4) . . . . ?
Ir1 N1 C1 C2 -176.91(19) . . . . ?
N1 C1 C2 C3 1.1(4) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C1 N1 C5 C4 0.8(4) . . . . ?
Ir1 N1 C5 C4 176.9(2) . . . . ?
C1 N1 C5 C6 179.7(2) . . . . ?
Ir1 N1 C5 C6 -4.3(3) . . . . ?
C3 C4 C5 N1 -0.3(4) . . . . ?
C3 C4 C5 C6 -179.1(3) . . . . ?
C10 N2 C6 C7 2.7(3) . . . . ?
Ir1 N2 C6 C7 176.52(18) . . . . ?
C10 N2 C6 C5 -176.5(2) . . . . ?
Ir1 N2 C6 C5 -2.7(3) . . . . ?
N1 C5 C6 N2 4.6(3) . . . . ?
C4 C5 C6 N2 -176.6(2) . . . . ?
N1 C5 C6 C7 -174.6(2) . . . . ?
C4 C5 C6 C7 4.2(4) . . . . ?
N2 C6 C7 C8 -2.0(4) . . . . ?
C5 C6 C7 C8 177.1(2) . . . . ?
C6 C7 C8 C9 -1.0(4) . . . . ?
C7 C8 C9 C10 3.1(4) . . . . ?
C7 C8 C9 C11 -177.0(2) . . . . ?
C6 N2 C10 C9 -0.4(4) . . . . ?
Ir1 N2 C10 C9 -173.79(18) . . . . ?
C8 C9 C10 N2 -2.5(4) . . . . ?
C11 C9 C10 N2 177.6(2) . . . . ?
C10 C9 C11 C12 -31.6(4) . . . . ?
C8 C9 C11 C12 148.5(3) . . . . ?
C10 C9 C11 C16 147.6(2) . . . . ?
C8 C9 C11 C16 -32.3(4) . . . . ?
C16 C11 C12 C13 -2.5(4) . . . . ?
C9 C11 C12 C13 176.8(2) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C12 C13 C14 C15 4.2(4) . . . . ?
C12 C13 C14 C17 -177.7(3) . . . . ?
C13 C14 C15 C16 -3.5(4) . . . . ?
C17 C14 C15 C16 178.3(3) . . . . ?
C14 C15 C16 C11 -0.2(4) . . . . ?
C12 C11 C16 C15 3.2(4) . . . . ?
C9 C11 C16 C15 -176.1(2) . . . . ?
C20 O1 C17 C18 25.2(4) . . . . ?
C20 O1 C17 C14 -153.5(3) . . . . ?
C15 C14 C17 C18 -144.6(3) . . . . ?
C13 C14 C17 C18 37.3(4) . . . . ?
C15 C14 C17 O1 34.1(3) . . . . ?
C13 C14 C17 O1 -143.9(3) . . . . ?
O1 C17 C18 C21 -169.8(3) . . . . ?
C14 C17 C18 C21 8.7(5) . . . . ?
O1 C17 C18 S1 3.4(4) . . . . ?
C14 C17 C18 S1 -178.0(2) . . . . ?
C19 S1 C18 C17 1.7(3) . . . . ?
C19 S1 C18 C21 175.9(2) . . . . ?
C18 S1 C19 C20 -32.9(3) . . . . ?
C17 O1 C20 C19 -61.7(4) . . . . ?
S1 C19 C20 O1 64.7(3) . . . . ?
C17 C18 C21 C22 79.9(4) . . . . ?
S1 C18 C21 C22 -94.2(3) . . . . ?
C17 C18 C21 C26 -106.2(4) . . . . ?
S1 C18 C21 C26 79.8(3) . . . . ?
C26 C21 C22 C23 -0.6(5) . . . . ?
C18 C21 C22 C23 173.7(3) . . . . ?
C21 C22 C23 C24 1.4(5) . . . . ?
C22 C23 C24 N3' 170(2) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C22 C23 C24 N3 -179.1(8) . . . . ?
N3' C24 C25 C26 -174.5(17) . . . . ?
C23 C24 C25 C26 -1.6(5) . . . . ?
N3 C24 C25 C26 177.1(8) . . . . ?
C24 C25 C26 C21 2.5(5) . . . . ?
C22 C21 C26 C25 -1.4(5) . . . . ?
C18 C21 C26 C25 -175.5(3) . . . . ?
C23 C24 N3 C28 163.9(9) . . . . ?
C25 C24 N3 C28 -14.8(16) . . . . ?
C23 C24 N3 C27 7.7(17) . . . . ?
C25 C24 N3 C27 -171.0(12) . . . . ?
C23 C24 N3' C28' 165(3) . . . . ?
C25 C24 N3' C28' -24(3) . . . . ?
C23 C24 N3' C27' 25(4) . . . . ?
C25 C24 N3' C27' -164(2) . . . . ?
C36 C29 C30 C31 177.9(3) . . . . ?
Ir1 C29 C30 C31 -7.1(4) . . . . ?
C36 C29 C30 C35 -1.8(3) . . . . ?
Ir1 C29 C30 C35 173.2(2) . . . . ?
C35 C30 C31 C32 -0.6(4) . . . . ?
C29 C30 C31 C32 179.7(3) . . . . ?
C30 C31 C32 C33 -0.4(4) . . . . ?
C31 C32 C33 C34 1.1(5) . . . . ?
C32 C33 C34 C35 -0.7(4) . . . . ?
C33 C34 C35 C30 -0.3(4) . . . . ?
C33 C34 C35 S2 178.6(2) . . . . ?
C31 C30 C35 C34 0.9(4) . . . . ?
C29 C30 C35 C34 -179.3(2) . . . . ?
C31 C30 C35 S2 -178.03(19) . . . . ?
C29 C30 C35 S2 1.7(3) . . . . ?
C36 S2 C35 C34 -179.8(3) . . . . ?
C36 S2 C35 C30 -0.9(2) . . . . ?
C30 C29 C36 C37 -178.4(2) . . . . ?
Ir1 C29 C36 C37 5.2(3) . . . . ?
C30 C29 C36 S2 1.2(3) . . . . ?
Ir1 C29 C36 S2 -175.12(12) . . . . ?
C35 S2 C36 C29 -0.2(2) . . . . ?
C35 S2 C36 C37 179.4(2) . . . . ?
C45 N4 C37 C38 -5.1(3) . . . . ?
Ir1 N4 C37 C38 167.7(2) . . . . ?
C45 N4 C37 C36 175.6(2) . . . . ?
Ir1 N4 C37 C36 -11.6(3) . . . . ?
C29 C36 C37 N4 4.6(3) . . . . ?
S2 C36 C37 N4 -175.06(18) . . . . ?
C29 C36 C37 C38 -174.7(2) . . . . ?
S2 C36 C37 C38 5.7(4) . . . . ?
N4 C37 C38 C39 0.4(4) . . . . ?
C36 C37 C38 C39 179.6(3) . . . . ?
C37 C38 C39 C40 3.5(4) . . . . ?
C38 C39 C40 C45 -2.7(4) . . . . ?
C38 C39 C40 C41 177.1(3) . . . . ?
C39 C40 C41 C42 -179.2(3) . . . . ?
C45 C40 C41 C42 0.5(4) . . . . ?
C40 C41 C42 C43 2.6(5) . . . . ?
C41 C42 C43 C44 -2.3(5) . . . . ?
C42 C43 C44 C45 -1.2(5) . . . . ?
C37 N4 C45 C44 -172.0(2) . . . . ?
Ir1 N4 C45 C44 16.4(3) . . . . ?
C37 N4 C45 C40 5.9(3) . . . . ?
Ir1 N4 C45 C40 -165.72(18) . . . . ?
C43 C44 C45 N4 -177.8(3) . . . . ?
C43 C44 C45 C40 4.3(4) . . . . ?
C39 C40 C45 N4 -2.1(4) . . . . ?
C41 C40 C45 N4 178.2(2) . . . . ?
C39 C40 C45 C44 175.8(3) . . . . ?
C41 C40 C45 C44 -4.0(4) . . . . ?
C53 C46 C47 C48 177.4(3) . . . . ?
Ir1 C46 C47 C48 -6.8(4) . . . . ?
C53 C46 C47 C52 -0.9(3) . . . . ?
Ir1 C46 C47 C52 174.8(2) . . . . ?
C52 C47 C48 C49 0.5(4) . . . . ?
C46 C47 C48 C49 -177.8(3) . . . . ?
C47 C48 C49 C50 -1.1(5) . . . . ?
C48 C49 C50 C51 0.9(5) . . . . ?
C49 C50 C51 C52 0.0(5) . . . . ?
C50 C51 C52 C47 -0.6(5) . . . . ?
C50 C51 C52 S3 177.9(3) . . . . ?
C48 C47 C52 C51 0.3(4) . . . . ?
C46 C47 C52 C51 178.9(3) . . . . ?
C48 C47 C52 S3 -178.3(2) . . . . ?
C46 C47 C52 S3 0.3(3) . . . . ?
C53 S3 C52 C51 -178.3(3) . . . . ?
C53 S3 C52 C47 0.3(2) . . . . ?
C47 C46 C53 C54 180.0(2) . . . . ?
Ir1 C46 C53 C54 3.1(3) . . . . ?
C47 C46 C53 S3 1.2(3) . . . . ?
Ir1 C46 C53 S3 -175.64(12) . . . . ?
C52 S3 C53 C46 -0.9(2) . . . . ?
C52 S3 C53 C54 -179.6(2) . . . . ?
C62 N5 C54 C55 -3.9(3) . . . . ?
Ir1 N5 C54 C55 167.9(2) . . . . ?
C62 N5 C54 C53 177.5(2) . . . . ?
Ir1 N5 C54 C53 -10.7(3) . . . . ?
C46 C53 C54 N5 5.4(3) . . . . ?
S3 C53 C54 N5 -175.92(18) . . . . ?
C46 C53 C54 C55 -173.2(2) . . . . ?
S3 C53 C54 C55 5.5(4) . . . . ?
N5 C54 C55 C56 0.3(4) . . . . ?
C53 C54 C55 C56 178.8(3) . . . . ?
C54 C55 C56 C57 2.6(4) . . . . ?
C55 C56 C57 C58 176.9(3) . . . . ?
C55 C56 C57 C62 -1.8(4) . . . . ?
C56 C57 C58 C59 -177.7(3) . . . . ?
C62 C57 C58 C59 1.1(4) . . . . ?
C57 C58 C59 C60 0.6(4) . . . . ?
C58 C59 C60 C61 -0.8(4) . . . . ?
C59 C60 C61 C62 -0.6(4) . . . . ?
C54 N5 C62 C61 -173.5(2) . . . . ?
Ir1 N5 C62 C61 16.1(3) . . . . ?
C54 N5 C62 C57 4.6(3) . . . . ?
Ir1 N5 C62 C57 -165.78(18) . . . . ?
C60 C61 C62 N5 -179.7(2) . . . . ?
C60 C61 C62 C57 2.2(4) . . . . ?
C56 C57 C62 N5 -1.8(4) . . . . ?
C58 C57 C62 N5 179.4(2) . . . . ?
C56 C57 C62 C61 176.4(2) . . . . ?
C58 C57 C62 C61 -2.4(4) . . . . ?

_refine_diff_density_max         0.862
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 2165998'
loop_
_audit_author_name
_audit_author_address
'Yawei Liu'
;Fudan University
China
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H45 F6 Ir N5 O3 P S3'
_chemical_formula_weight         1341.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Ir Ir -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 '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                   14.1612(10)
_cell_length_b                   14.3583(10)
_cell_length_c                   15.9369(11)
_cell_angle_alpha                98.990(3)
_cell_angle_beta                 91.174(3)
_cell_angle_gamma                110.964(3)
_cell_volume                     2978.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      58.06

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             1340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    4.062
_shelx_estimated_absorpt_T_min   0.563
_shelx_estimated_absorpt_T_max   0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\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            84349
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.912
_diffrn_reflns_theta_max         57.499
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12385
_reflns_number_gt                10862
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0671P)²+2.9306P] 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         12385
_refine_ls_number_parameters     860
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_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 1.19197(2) 0.64748(2) 0.76960(2) 0.03329(7) Uani 1 1 d . . . . .
P1 P 0.7608(7) 0.9229(5) 0.5167(5) 0.0811(19) Uani 0.676(14) 1 d . U P A 1
F1 F 0.7273(11) 0.8060(9) 0.5200(11) 0.129(5) Uani 0.676(14) 1 d . U P A 1
F2 F 0.6532(7) 0.9001(9) 0.4706(9) 0.121(4) Uani 0.676(14) 1 d . U P A 1
F3 F 0.7945(11) 1.0375(6) 0.5143(6) 0.133(4) Uani 0.676(14) 1 d . U P A 1
F4 F 0.8671(8) 0.9380(9) 0.5606(6) 0.144(5) Uani 0.676(14) 1 d . U P A 1
F5 F 0.8001(8) 0.9034(7) 0.4256(6) 0.100(3) Uani 0.676(14) 1 d . U P A 1
F6 F 0.7186(14) 0.9363(11) 0.6064(7) 0.147(6) Uani 0.676(14) 1 d . U P A 1
P1' P 0.7430(15) 0.9266(13) 0.5296(11) 0.095(5) Uani 0.324(14) 1 d D U P A 2
F1' F 0.8056(18) 0.9971(13) 0.6107(13) 0.134(9) Uani 0.324(14) 1 d D U P A 2
F2' F 0.672(3) 0.862(2) 0.4500(17) 0.173(13) Uani 0.324(14) 1 d D U P A 2
F3' F 0.6523(13) 0.8997(18) 0.5891(15) 0.122(8) Uani 0.324(14) 1 d D U P A 2
F4' F 0.827(2) 0.953(3) 0.461(2) 0.169(12) Uani 0.324(14) 1 d D U P A 2
F5' F 0.716(3) 1.0192(17) 0.5103(13) 0.135(9) Uani 0.324(14) 1 d D U P A 2
F6' F 0.777(3) 0.840(2) 0.544(2) 0.145(13) Uani 0.324(14) 1 d D U P A 2
S1 S 0.19051(9) 0.26117(10) 0.80049(9) 0.0520(3) Uani 1 1 d . . . . .
S2 S 0.93215(8) 0.36648(10) 0.79820(8) 0.0506(3) Uani 1 1 d . . . . .
N1 N 1.0800(3) 0.6925(3) 0.7114(2) 0.0349(7) Uani 1 1 d . . . . .
N2 N 1.2720(3) 0.8056(3) 0.7596(2) 0.0397(8) Uani 1 1 d . . . . .
N3 N -0.1686(4) -0.1706(4) 0.8286(3) 0.0673(12) Uani 1 1 d . . . . .
N4 N 1.1107(3) 0.6562(3) 0.8776(2) 0.0417(8) Uani 1 1 d . . . . .
N5 N 1.2781(2) 0.6351(3) 0.6653(2) 0.0319(7) Uani 1 1 d . . . . .
O1 O 0.4650(2) 0.3612(3) 0.7109(2) 0.0542(8) Uani 1 1 d . . . . .
O2 O 0.4200(2) 0.4301(3) 0.6077(2) 0.0580(9) Uani 1 1 d . . . . .
O3 O 0.2870(3) 0.1599(4) 0.8670(3) 0.0788(13) Uani 1 1 d . . . . .
C1 C 0.9816(3) 0.6365(3) 0.6991(2) 0.0354(8) Uani 1 1 d . . . . .
H1 H 0.959198 0.571146 0.714349 0.042 Uiso 1 1 calc R U . . .
C2 C 0.9092(3) 0.6686(3) 0.6651(2) 0.0379(9) Uani 1 1 d . . . . .
C3 C 0.9444(3) 0.7623(4) 0.6390(3) 0.0427(10) Uani 1 1 d . . . . .
H3 H 0.898475 0.785851 0.612847 0.051 Uiso 1 1 calc R U . . .
C4 C 1.0464(3) 0.8208(4) 0.6514(3) 0.0441(10) Uani 1 1 d . . . . .
H4 H 1.071099 0.884504 0.633165 0.053 Uiso 1 1 calc R U . . .
C5 C 1.1131(3) 0.7866(3) 0.6907(3) 0.0398(9) Uani 1 1 d . . . . .
C6 C 1.2215(3) 0.8468(3) 0.7130(3) 0.0443(10) Uani 1 1 d . . . . .
C7 C 1.2699(4) 0.9384(4) 0.6873(4) 0.0668(15) Uani 1 1 d . . . . .
H7 H 1.233722 0.965265 0.653168 0.080 Uiso 1 1 calc R U . . .
C8 C 1.3702(5) 0.9898(5) 0.7115(6) 0.088(2) Uani 1 1 d . . . . .
H8 H 1.403769 1.054683 0.697059 0.105 Uiso 1 1 calc R U . . .
C9 C 1.4229(5) 0.9473(5) 0.7570(5) 0.082(2) Uani 1 1 d . . . . .
H9 H 1.493879 0.980623 0.770891 0.098 Uiso 1 1 calc R U . . .
C10 C 1.3721(4) 0.8569(4) 0.7818(3) 0.0524(12) Uani 1 1 d . . . . .
H10 H 1.407921 0.829320 0.815578 0.063 Uiso 1 1 calc R U . . .
C11 C 0.8002(3) 0.6046(3) 0.6609(3) 0.0378(9) Uani 1 1 d . . . . .
C12 C 0.7640(3) 0.5478(4) 0.7249(3) 0.0427(10) Uani 1 1 d . . . . .
H12 H 0.809916 0.549389 0.769902 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6625(3) 0.4895(4) 0.7235(3) 0.0444(10) Uani 1 1 d . . . . .
H13 H 0.638919 0.451663 0.767720 0.053 Uiso 1 1 calc R U . . .
C14 C 0.5940(3) 0.4857(3) 0.6576(3) 0.0380(9) Uani 1 1 d . . . . .
C15 C 0.6300(3) 0.5427(3) 0.5944(3) 0.0402(9) Uani 1 1 d . . . . .
H15 H 0.583964 0.541514 0.549640 0.048 Uiso 1 1 calc R U . . .
C16 C 0.7312(3) 0.6008(3) 0.5955(3) 0.0394(9) Uani 1 1 d . . . . .
H16 H 0.754378 0.638786 0.551258 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4841(3) 0.4250(4) 0.6546(3) 0.0408(9) Uani 1 1 d . . . . .
C18 C 0.3600(4) 0.2975(4) 0.7158(3) 0.0549(12) Uani 1 1 d . . . . .
H18A H 0.355227 0.227737 0.719323 0.066 Uiso 1 1 calc R U . . .
H18B H 0.318643 0.294709 0.663950 0.066 Uiso 1 1 calc R U . . .
C19 C 0.3206(4) 0.3403(4) 0.7932(3) 0.0522(11) Uani 1 1 d . . . . .
H19A H 0.324894 0.409863 0.789397 0.063 Uiso 1 1 calc R U . . .
H19B H 0.362416 0.343711 0.844953 0.063 Uiso 1 1 calc R U . . .
C20 C 0.2056(4) 0.1558(4) 0.8373(3) 0.0545(12) Uani 1 1 d . . . . .
C21 C 0.1104(4) 0.0686(4) 0.8307(3) 0.0488(11) Uani 1 1 d . . . . .
C22 C 0.0300(4) 0.0510(3) 0.7707(3) 0.0453(10) Uani 1 1 d . . . . .
H22 H 0.038622 0.094573 0.730023 0.054 Uiso 1 1 calc R U . . .
C23 C -0.0613(4) -0.0276(4) 0.7688(3) 0.0505(11) Uani 1 1 d . . . . .
H23 H -0.114462 -0.037718 0.726981 0.061 Uiso 1 1 calc R U . . .
C24 C -0.0764(4) -0.0932(4) 0.8284(3) 0.0518(11) Uani 1 1 d . . . . .
C25 C 0.0058(5) -0.0769(4) 0.8869(4) 0.0645(14) Uani 1 1 d . . . . .
H25 H -0.001707 -0.121077 0.926903 0.077 Uiso 1 1 calc R U . . .
C26 C 0.0962(4) 0.0009(4) 0.8875(4) 0.0627(14) Uani 1 1 d . . . . .
H26 H 0.150582 0.009200 0.927411 0.075 Uiso 1 1 calc R U . . .
C27 C -0.2557(5) -0.1823(5) 0.7713(4) 0.0757(17) Uani 1 1 d . . . . .
H27A H -0.285029 -0.131937 0.793342 0.113 Uiso 1 1 calc R U . . .
H27B H -0.306909 -0.250515 0.767834 0.113 Uiso 1 1 calc R U . . .
H27C H -0.233554 -0.172393 0.714472 0.113 Uiso 1 1 calc R U . . .
C28 C -0.1868(6) -0.2309(5) 0.8956(5) 0.092(2) Uani 1 1 d . . . . .
H28A H -0.136875 -0.263616 0.896158 0.138 Uiso 1 1 calc R U . . .
H28B H -0.255302 -0.282791 0.885317 0.138 Uiso 1 1 calc R U . . .
H28C H -0.180681 -0.187077 0.950769 0.138 Uiso 1 1 calc R U . . .
C29 C 1.1294(4) 0.7375(4) 0.9431(3) 0.0502(12) Uani 1 1 d . . . . .
C30 C 1.2212(4) 0.8199(4) 0.9529(3) 0.0576(13) Uani 1 1 d . . . . .
H30 H 1.270531 0.820591 0.913211 0.069 Uiso 1 1 calc R U . . .
C31 C 1.2413(5) 0.9003(5) 1.0194(4) 0.0738(17) Uani 1 1 d . . . . .
H31 H 1.304252 0.955805 1.025805 0.089 Uiso 1 1 calc R U . . .
C32 C 1.1677(6) 0.8990(6) 1.0775(4) 0.0792(19) Uani 1 1 d . . . . .
H32 H 1.180546 0.954807 1.122564 0.095 Uiso 1 1 calc R U . . .
C33 C 1.0790(6) 0.8197(6) 1.0701(4) 0.0738(18) Uani 1 1 d . . . . .
H33 H 1.030336 0.820201 1.110086 0.089 Uiso 1 1 calc R U . . .
C34 C 1.0578(4) 0.7363(5) 1.0040(3) 0.0586(14) Uani 1 1 d . . . . .
C35 C 0.9698(4) 0.6486(5) 0.9985(3) 0.0621(15) Uani 1 1 d . . . . .
H35 H 0.919693 0.647085 1.037557 0.074 Uiso 1 1 calc R U . . .
C36 C 0.9563(4) 0.5669(5) 0.9385(3) 0.0540(13) Uani 1 1 d . . . . .
H36 H 0.898395 0.506787 0.936561 0.065 Uiso 1 1 calc R U . . .
C37 C 1.0296(3) 0.5713(4) 0.8780(3) 0.0441(10) Uani 1 1 d . . . . .
C38 C 1.0262(3) 0.4876(4) 0.8151(3) 0.0420(10) Uani 1 1 d . . . . .
C39 C 1.1007(3) 0.5011(3) 0.7597(3) 0.0368(9) Uani 1 1 d . . . . .
C40 C 1.0854(3) 0.4090(3) 0.7018(3) 0.0383(9) Uani 1 1 d . . . . .
C41 C 1.1448(4) 0.3865(4) 0.6388(3) 0.0456(10) Uani 1 1 d . . . . .
H41 H 1.206136 0.437733 0.629194 0.055 Uiso 1 1 calc R U . . .
C42 C 1.1159(4) 0.2913(4) 0.5906(3) 0.0527(11) Uani 1 1 d . . . . .
H42 H 1.158090 0.276895 0.548847 0.063 Uiso 1 1 calc R U . . .
C43 C 1.0239(4) 0.2147(4) 0.6026(4) 0.0595(13) Uani 1 1 d . . . . .
H43 H 1.003821 0.149533 0.567988 0.071 Uiso 1 1 calc R U . . .
C44 C 0.9639(4) 0.2336(4) 0.6633(4) 0.0557(13) Uani 1 1 d . . . . .
H44 H 0.901644 0.182283 0.670964 0.067 Uiso 1 1 calc R U . . .
C45 C 0.9948(3) 0.3289(4) 0.7141(3) 0.0461(11) Uani 1 1 d . . . . .
C46 C 1.2556(3) 0.6414(3) 0.5824(2) 0.0347(8) Uani 1 1 d . . . . .
C47 C 1.1544(3) 0.6127(3) 0.5500(3) 0.0419(9) Uani 1 1 d . . . . .
H47 H 1.100797 0.585584 0.584560 0.050 Uiso 1 1 calc R U . . .
C48 C 1.1325(4) 0.6236(4) 0.4688(3) 0.0539(12) Uani 1 1 d . . . . .
H48 H 1.063849 0.605048 0.447601 0.065 Uiso 1 1 calc R U . . .
C49 C 1.2108(4) 0.6619(5) 0.4167(3) 0.0619(14) Uani 1 1 d . . . . .
H49 H 1.195116 0.671149 0.361128 0.074 Uiso 1 1 calc R U . . .
C50 C 1.3083(4) 0.6857(5) 0.4451(3) 0.0589(14) Uani 1 1 d . . . . .
H50 H 1.360339 0.710526 0.408641 0.071 Uiso 1 1 calc R U . . .
C51 C 1.3349(4) 0.6744(4) 0.5284(3) 0.0429(10) Uani 1 1 d . . . . .
C52 C 1.4355(4) 0.6917(4) 0.5579(3) 0.0465(11) Uani 1 1 d . . . . .
H52 H 1.489743 0.715714 0.523150 0.056 Uiso 1 1 calc R U . . .
C53 C 1.4533(3) 0.6736(4) 0.6362(3) 0.0427(10) Uani 1 1 d . . . . .
H53 H 1.519737 0.679813 0.654936 0.051 Uiso 1 1 calc R U . . .
C54 C 1.3746(3) 0.6457(3) 0.6900(3) 0.0363(8) Uani 1 1 d . . . . .
C55 C 1.3864(3) 0.6334(3) 0.7762(3) 0.0387(9) Uani 1 1 d . . . . .
C56 C 1.3080(3) 0.6241(4) 0.8265(3) 0.0394(9) Uani 1 1 d D . . . .
C57 C 1.3334(16) 0.5979(14) 0.9082(12) 0.040(4) Uani 0.547(18) 1 d . U P B 1
C58 C 1.2761(13) 0.5791(13) 0.9751(11) 0.051(4) Uani 0.547(18) 1 d . U P B 1
H58 H 1.208974 0.578994 0.972422 0.062 Uiso 0.547(18) 1 calc R U P B 1
C59 C 1.3167(9) 0.5602(15) 1.0472(8) 0.068(4) Uani 0.547(18) 1 d . U P B 1
H59 H 1.278488 0.550250 1.095533 0.082 Uiso 0.547(18) 1 calc R U P B 1
C60 C 1.4150(9) 0.5555(15) 1.0497(8) 0.074(4) Uani 0.547(18) 1 d . U P B 1
H60 H 1.440724 0.538932 1.098531 0.088 Uiso 0.547(18) 1 calc R U P B 1
C61 C 1.4723(9) 0.5744(14) 0.9835(8) 0.061(3) Uani 0.547(18) 1 d . U P B 1
H61 H 1.538818 0.572893 0.986073 0.073 Uiso 0.547(18) 1 calc R U P B 1
C62 C 1.4333(12) 0.5961(12) 0.9108(11) 0.043(3) Uani 0.547(18) 1 d . U P B 1
S3 S 1.4951(7) 0.6221(6) 0.8208(6) 0.0397(11) Uani 0.547(18) 1 d . U P B 1
C57' C 1.3377(17) 0.6290(18) 0.9127(13) 0.042(5) Uani 0.453(18) 1 d D U P B 2
C58' C 1.2831(16) 0.6232(16) 0.9889(13) 0.052(4) Uani 0.453(18) 1 d . U P B 2
H58' H 1.213271 0.614176 0.984434 0.062 Uiso 0.453(18) 1 calc R U P B 2
C59' C 1.3305(10) 0.6306(17) 1.0690(10) 0.063(4) Uani 0.453(18) 1 d . U P B 2
H59' H 1.294680 0.632071 1.118684 0.075 Uiso 0.453(18) 1 calc R U P B 2
C60' C 1.4299(9) 0.6356(17) 1.0752(8) 0.063(5) Uani 0.453(18) 1 d . U P B 2
H60' H 1.460110 0.636345 1.129229 0.076 Uiso 0.453(18) 1 calc R U P B 2
C61' C 1.4857(10) 0.6395(17) 1.0063(9) 0.058(4) Uani 0.453(18) 1 d . U P B 2
H61' H 1.554417 0.644715 1.011986 0.070 Uiso 0.453(18) 1 calc R U P B 2
C62' C 1.4390(14) 0.6357(16) 0.9273(12) 0.046(4) Uani 0.453(18) 1 d D U P B 2
S3' S 1.4968(9) 0.6393(11) 0.8320(9) 0.071(3) Uani 0.453(18) 1 d . U P B 2


_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 C39 2.014(4) . ?
Ir1 C56 2.016(4) . ?
Ir1 N4 2.102(3) . ?
Ir1 N5 2.105(3) . ?
Ir1 N1 2.158(3) . ?
Ir1 N2 2.179(4) . ?
P1 F3 1.548(10) . ?
P1 F6 1.571(13) . ?
P1 F4 1.574(11) . ?
P1 F2 1.579(11) . ?
P1 F1 1.582(12) . ?
P1 F5 1.586(12) . ?
P1' F6' 1.537(17) . ?
P1' F1' 1.544(17) . ?
P1' F2' 1.549(17) . ?
P1' F5' 1.578(16) . ?
P1' F3' 1.585(18) . ?
P1' F4' 1.614(18) . ?
S1 C20 1.784(5) . ?
S1 C19 1.803(5) . ?
S2 C45 1.744(5) . ?
S2 C38 1.747(5) . ?
N1 C1 1.328(5) . ?
N1 C5 1.358(6) . ?
N2 C10 1.351(6) . ?
N2 C6 1.353(6) . ?
N3 C24 1.380(7) . ?
N3 C28 1.448(8) . ?
N3 C27 1.463(8) . ?
N4 C37 1.343(6) . ?
N4 C29 1.383(6) . ?
N5 C54 1.363(5) . ?
N5 C46 1.376(5) . ?
O1 C17 1.343(5) . ?
O1 C18 1.452(6) . ?
O2 C17 1.194(5) . ?
O3 C20 1.216(6) . ?
C1 C2 1.396(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(6) . ?
C2 C11 1.481(6) . ?
C3 C4 1.378(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.470(6) . ?
C6 C7 1.380(7) . ?
C7 C8 1.359(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.366(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.395(6) . ?
C11 C16 1.397(5) . ?
C12 C13 1.379(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(6) . ?
C14 C17 1.482(6) . ?
C15 C16 1.375(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.500(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.463(7) . ?
C21 C22 1.395(7) . ?
C21 C26 1.396(7) . ?
C22 C23 1.375(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.406(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.404(8) . ?
C25 C26 1.363(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.395(8) . ?
C29 C34 1.415(7) . ?
C30 C31 1.381(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.406(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.347(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.409(9) . ?
C35 C36 1.345(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.423(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.425(7) . ?
C38 C39 1.369(6) . ?
C39 C40 1.432(6) . ?
C40 C41 1.396(6) . ?
C40 C45 1.426(6) . ?
C41 C42 1.373(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.412(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.361(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(7) . ?
C44 H44 0.9500 . ?
C46 C47 1.405(6) . ?
C46 C51 1.418(6) . ?
C47 C48 1.371(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.402(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.347(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.422(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.413(6) . ?
C52 C53 1.351(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.401(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.426(6) . ?
C55 C56 1.362(6) . ?
C55 S3' 1.751(13) . ?
C55 S3 1.752(10) . ?
C56 C57' 1.412(18) . ?
C56 C57 1.483(18) . ?
C57 C58 1.36(3) . ?
C57 C62 1.42(2) . ?
C58 C59 1.38(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.418(15) . ?
C59 H59 0.9500 . ?
C60 C61 1.347(16) . ?
C60 H60 0.9500 . ?
C61 C62 1.40(2) . ?
C61 H61 0.9500 . ?
C62 S3 1.717(19) . ?
C57' C62' 1.414(18) . ?
C57' C58' 1.45(3) . ?
C58' C59' 1.40(2) . ?
C58' H58' 0.9500 . ?
C59' C60' 1.384(17) . ?
C59' H59' 0.9500 . ?
C60' C61' 1.363(17) . ?
C60' H60' 0.9500 . ?
C61' C62' 1.40(2) . ?
C61' H61' 0.9500 . ?
C62' S3' 1.74(2) . ?

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
C39 Ir1 C56 92.27(17) . . ?
C39 Ir1 N4 79.71(16) . . ?
C56 Ir1 N4 97.44(15) . . ?
C39 Ir1 N5 99.44(15) . . ?
C56 Ir1 N5 79.40(14) . . ?
N4 Ir1 N5 176.71(12) . . ?
C39 Ir1 N1 94.95(14) . . ?
C56 Ir1 N1 172.77(16) . . ?
N4 Ir1 N1 83.38(13) . . ?
N5 Ir1 N1 99.87(12) . . ?
C39 Ir1 N2 169.01(13) . . ?
C56 Ir1 N2 97.72(16) . . ?
N4 Ir1 N2 103.41(14) . . ?
N5 Ir1 N2 78.02(13) . . ?
N1 Ir1 N2 75.14(13) . . ?
F3 P1 F6 92.0(8) . . ?
F3 P1 F4 91.4(7) . . ?
F6 P1 F4 90.5(7) . . ?
F3 P1 F2 92.2(6) . . ?
F6 P1 F2 90.8(10) . . ?
F4 P1 F2 176.2(8) . . ?
F3 P1 F1 179.4(8) . . ?
F6 P1 F1 87.8(9) . . ?
F4 P1 F1 88.1(7) . . ?
F2 P1 F1 88.4(8) . . ?
F3 P1 F5 90.8(7) . . ?
F6 P1 F5 177.1(9) . . ?
F4 P1 F5 90.3(8) . . ?
F2 P1 F5 88.2(7) . . ?
F1 P1 F5 89.5(8) . . ?
F6' P1' F1' 92.8(18) . . ?
F6' P1' F2' 93(2) . . ?
F1' P1' F2' 173.4(19) . . ?
F6' P1' F5' 175(2) . . ?
F1' P1' F5' 87.1(14) . . ?
F2' P1' F5' 87.6(14) . . ?
F6' P1' F3' 95.4(19) . . ?
F1' P1' F3' 84.6(14) . . ?
F2' P1' F3' 91.5(19) . . ?
F5' P1' F3' 89.5(17) . . ?
F6' P1' F4' 88(2) . . ?
F1' P1' F4' 100(2) . . ?
F2' P1' F4' 84(2) . . ?
F5' P1' F4' 87.2(17) . . ?
F3' P1' F4' 174.1(19) . . ?
C20 S1 C19 101.4(2) . . ?
C45 S2 C38 89.9(2) . . ?
C1 N1 C5 119.0(3) . . ?
C1 N1 Ir1 124.2(3) . . ?
C5 N1 Ir1 116.7(3) . . ?
C10 N2 C6 118.5(4) . . ?
C10 N2 Ir1 124.3(3) . . ?
C6 N2 Ir1 115.8(3) . . ?
C24 N3 C28 120.4(5) . . ?
C24 N3 C27 121.1(5) . . ?
C28 N3 C27 117.6(5) . . ?
C37 N4 C29 119.1(4) . . ?
C37 N4 Ir1 112.9(3) . . ?
C29 N4 Ir1 128.0(3) . . ?
C54 N5 C46 118.8(3) . . ?
C54 N5 Ir1 112.4(2) . . ?
C46 N5 Ir1 126.9(3) . . ?
C17 O1 C18 117.5(4) . . ?
N1 C1 C2 123.6(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 117.1(4) . . ?
C3 C2 C11 123.3(4) . . ?
C1 C2 C11 119.5(4) . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.5(4) . . ?
N1 C5 C6 115.5(4) . . ?
C4 C5 C6 124.0(4) . . ?
N2 C6 C7 121.6(4) . . ?
N2 C6 C5 115.5(4) . . ?
C7 C6 C5 122.8(4) . . ?
C8 C7 C6 119.0(5) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 119.8(6) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 119.3(6) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 121.6(5) . . ?
N2 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C16 118.5(4) . . ?
C12 C11 C2 119.7(4) . . ?
C16 C11 C2 121.8(4) . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.5(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 118.7(4) . . ?
C15 C14 C17 119.3(4) . . ?
C13 C14 C17 121.9(4) . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
O2 C17 O1 123.6(4) . . ?
O2 C17 C14 125.0(4) . . ?
O1 C17 C14 111.4(3) . . ?
O1 C18 C19 109.2(4) . . ?
O1 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
O1 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C18 C19 S1 109.6(4) . . ?
C18 C19 H19A 109.8 . . ?
S1 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
S1 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
O3 C20 C21 125.1(5) . . ?
O3 C20 S1 121.9(4) . . ?
C21 C20 S1 112.9(3) . . ?
C22 C21 C26 117.4(5) . . ?
C22 C21 C20 122.6(4) . . ?
C26 C21 C20 119.9(5) . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
N3 C24 C25 121.7(5) . . ?
N3 C24 C23 120.9(5) . . ?
C25 C24 C23 117.4(5) . . ?
C26 C25 C24 121.5(5) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C21 121.3(5) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 C30 120.6(4) . . ?
N4 C29 C34 120.5(5) . . ?
C30 C29 C34 118.8(5) . . ?
C31 C30 C29 120.9(5) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 119.2(7) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C33 C32 C31 120.9(6) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.8(6) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 122.2(5) . . ?
C33 C34 C29 119.2(6) . . ?
C35 C34 C29 118.4(5) . . ?
C36 C35 C34 120.5(5) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 119.4(5) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
N4 C37 C36 121.7(5) . . ?
N4 C37 C38 114.2(4) . . ?
C36 C37 C38 124.1(5) . . ?
C39 C38 C37 118.9(4) . . ?
C39 C38 S2 114.8(4) . . ?
C37 C38 S2 126.2(3) . . ?
C38 C39 C40 111.1(4) . . ?
C38 C39 Ir1 112.4(3) . . ?
C40 C39 Ir1 135.8(3) . . ?
C41 C40 C45 117.1(4) . . ?
C41 C40 C39 130.7(4) . . ?
C45 C40 C39 112.3(4) . . ?
C42 C41 C40 121.0(5) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C43 120.4(5) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.1(5) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C40 121.9(5) . . ?
C44 C45 S2 126.3(4) . . ?
C40 C45 S2 111.8(4) . . ?
N5 C46 C47 120.5(4) . . ?
N5 C46 C51 119.9(4) . . ?
C47 C46 C51 119.5(4) . . ?
C48 C47 C46 120.3(4) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 120.3(5) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 120.4(4) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 121.4(5) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C52 C51 C46 119.5(4) . . ?
C52 C51 C50 122.7(4) . . ?
C46 C51 C50 117.8(4) . . ?
C53 C52 C51 118.9(4) . . ?
C53 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C52 C53 C54 120.6(4) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
N5 C54 C53 121.6(4) . . ?
N5 C54 C55 112.9(3) . . ?
C53 C54 C55 125.3(4) . . ?
C56 C55 C54 119.5(4) . . ?
C56 C55 S3' 112.7(5) . . ?
C54 C55 S3' 127.5(5) . . ?
C56 C55 S3 116.9(4) . . ?
C54 C55 S3 123.4(4) . . ?
C55 C56 C57' 111.9(10) . . ?
C55 C56 C57 109.1(9) . . ?
C55 C56 Ir1 112.5(3) . . ?
C57' C56 Ir1 132.7(10) . . ?
C57 C56 Ir1 138.4(9) . . ?
C58 C57 C62 120.9(15) . . ?
C58 C57 C56 128.6(16) . . ?
C62 C57 C56 110.4(16) . . ?
C57 C58 C59 119.0(15) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C58 C59 C60 120.5(11) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C61 C60 C59 120.5(10) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 C62 119.6(11) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 H61 120.2 . . ?
C61 C62 C57 119.3(15) . . ?
C61 C62 S3 126.0(12) . . ?
C57 C62 S3 114.7(14) . . ?
C62 S3 C55 88.7(7) . . ?
C56 C57' C62' 114.1(18) . . ?
C56 C57' C58' 132.6(18) . . ?
C62' C57' C58' 113.3(16) . . ?
C59' C58' C57' 121.9(18) . . ?
C59' C58' H58' 119.1 . . ?
C57' C58' H58' 119.1 . . ?
C60' C59' C58' 119.5(14) . . ?
C60' C59' H59' 120.3 . . ?
C58' C59' H59' 120.3 . . ?
C61' C60' C59' 122.1(10) . . ?
C61' C60' H60' 119.0 . . ?
C59' C60' H60' 119.0 . . ?
C60' C61' C62' 118.0(12) . . ?
C60' C61' H61' 121.0 . . ?
C62' C61' H61' 121.0 . . ?
C61' C62' C57' 125.1(16) . . ?
C61' C62' S3' 125.1(13) . . ?
C57' C62' S3' 109.8(15) . . ?
C62' S3' C55 91.4(9) . . ?

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
C5 N1 C1 C2 0.6(6) . . . . ?
Ir1 N1 C1 C2 176.8(3) . . . . ?
N1 C1 C2 C3 3.4(6) . . . . ?
N1 C1 C2 C11 -174.6(4) . . . . ?
C1 C2 C3 C4 -3.2(6) . . . . ?
C11 C2 C3 C4 174.7(4) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C1 N1 C5 C4 -4.8(6) . . . . ?
Ir1 N1 C5 C4 178.7(3) . . . . ?
C1 N1 C5 C6 174.9(4) . . . . ?
Ir1 N1 C5 C6 -1.5(5) . . . . ?
C3 C4 C5 N1 4.9(7) . . . . ?
C3 C4 C5 C6 -174.8(4) . . . . ?
C10 N2 C6 C7 0.7(7) . . . . ?
Ir1 N2 C6 C7 -166.8(4) . . . . ?
C10 N2 C6 C5 179.6(4) . . . . ?
Ir1 N2 C6 C5 12.1(5) . . . . ?
N1 C5 C6 N2 -7.0(6) . . . . ?
C4 C5 C6 N2 172.7(4) . . . . ?
N1 C5 C6 C7 171.8(5) . . . . ?
C4 C5 C6 C7 -8.4(7) . . . . ?
N2 C6 C7 C8 -1.9(9) . . . . ?
C5 C6 C7 C8 179.3(6) . . . . ?
C6 C7 C8 C9 3.6(12) . . . . ?
C7 C8 C9 C10 -4.1(12) . . . . ?
C6 N2 C10 C9 -1.3(8) . . . . ?
Ir1 N2 C10 C9 165.1(5) . . . . ?
C8 C9 C10 N2 3.0(11) . . . . ?
C3 C2 C11 C12 -143.8(4) . . . . ?
C1 C2 C11 C12 34.1(6) . . . . ?
C3 C2 C11 C16 34.7(6) . . . . ?
C1 C2 C11 C16 -147.4(4) . . . . ?
C16 C11 C12 C13 -0.1(7) . . . . ?
C2 C11 C12 C13 178.4(4) . . . . ?
C11 C12 C13 C14 0.4(7) . . . . ?
C12 C13 C14 C15 -0.9(7) . . . . ?
C12 C13 C14 C17 -179.1(4) . . . . ?
C13 C14 C15 C16 0.9(6) . . . . ?
C17 C14 C15 C16 179.3(4) . . . . ?
C14 C15 C16 C11 -0.6(7) . . . . ?
C12 C11 C16 C15 0.2(6) . . . . ?
C2 C11 C16 C15 -178.3(4) . . . . ?
C18 O1 C17 O2 -1.7(7) . . . . ?
C18 O1 C17 C14 179.3(4) . . . . ?
C15 C14 C17 O2 -9.9(7) . . . . ?
C13 C14 C17 O2 168.3(5) . . . . ?
C15 C14 C17 O1 169.0(4) . . . . ?
C13 C14 C17 O1 -12.7(6) . . . . ?
C17 O1 C18 C19 -102.7(5) . . . . ?
O1 C18 C19 S1 -179.5(3) . . . . ?
C20 S1 C19 C18 75.6(4) . . . . ?
C19 S1 C20 O3 15.2(6) . . . . ?
C19 S1 C20 C21 -166.9(4) . . . . ?
O3 C20 C21 C22 -155.6(6) . . . . ?
S1 C20 C21 C22 26.6(6) . . . . ?
O3 C20 C21 C26 26.5(9) . . . . ?
S1 C20 C21 C26 -151.2(4) . . . . ?
C26 C21 C22 C23 2.2(7) . . . . ?
C20 C21 C22 C23 -175.7(5) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
C28 N3 C24 C25 6.9(9) . . . . ?
C27 N3 C24 C25 175.7(6) . . . . ?
C28 N3 C24 C23 -173.5(6) . . . . ?
C27 N3 C24 C23 -4.7(8) . . . . ?
C22 C23 C24 N3 178.2(5) . . . . ?
C22 C23 C24 C25 -2.1(7) . . . . ?
N3 C24 C25 C26 -178.7(6) . . . . ?
C23 C24 C25 C26 1.6(9) . . . . ?
C24 C25 C26 C21 0.9(10) . . . . ?
C22 C21 C26 C25 -2.7(9) . . . . ?
C20 C21 C26 C25 175.2(6) . . . . ?
C37 N4 C29 C30 169.0(4) . . . . ?
Ir1 N4 C29 C30 -13.6(6) . . . . ?
C37 N4 C29 C34 -7.6(6) . . . . ?
Ir1 N4 C29 C34 169.7(3) . . . . ?
N4 C29 C30 C31 -178.4(5) . . . . ?
C34 C29 C30 C31 -1.7(8) . . . . ?
C29 C30 C31 C32 -0.4(9) . . . . ?
C30 C31 C32 C33 1.4(10) . . . . ?
C31 C32 C33 C34 -0.2(10) . . . . ?
C32 C33 C34 C35 174.5(6) . . . . ?
C32 C33 C34 C29 -2.0(8) . . . . ?
N4 C29 C34 C33 179.6(4) . . . . ?
C30 C29 C34 C33 2.9(7) . . . . ?
N4 C29 C34 C35 3.0(7) . . . . ?
C30 C29 C34 C35 -173.7(5) . . . . ?
C33 C34 C35 C36 -174.3(5) . . . . ?
C29 C34 C35 C36 2.2(7) . . . . ?
C34 C35 C36 C37 -2.8(7) . . . . ?
C29 N4 C37 C36 7.1(6) . . . . ?
Ir1 N4 C37 C36 -170.6(3) . . . . ?
C29 N4 C37 C38 -171.1(4) . . . . ?
Ir1 N4 C37 C38 11.2(4) . . . . ?
C35 C36 C37 N4 -2.0(6) . . . . ?
C35 C36 C37 C38 176.0(4) . . . . ?
N4 C37 C38 C39 -2.3(5) . . . . ?
C36 C37 C38 C39 179.6(4) . . . . ?
N4 C37 C38 S2 179.7(3) . . . . ?
C36 C37 C38 S2 1.6(6) . . . . ?
C45 S2 C38 C39 1.1(3) . . . . ?
C45 S2 C38 C37 179.1(4) . . . . ?
C37 C38 C39 C40 179.5(3) . . . . ?
S2 C38 C39 C40 -2.3(4) . . . . ?
C37 C38 C39 Ir1 -8.2(5) . . . . ?
S2 C38 C39 Ir1 169.96(19) . . . . ?
C38 C39 C40 C41 -176.0(4) . . . . ?
Ir1 C39 C40 C41 14.3(7) . . . . ?
C38 C39 C40 C45 2.6(5) . . . . ?
Ir1 C39 C40 C45 -167.1(3) . . . . ?
C45 C40 C41 C42 0.6(6) . . . . ?
C39 C40 C41 C42 179.2(4) . . . . ?
C40 C41 C42 C43 1.4(7) . . . . ?
C41 C42 C43 C44 -1.4(7) . . . . ?
C42 C43 C44 C45 -0.7(7) . . . . ?
C43 C44 C45 C40 2.9(7) . . . . ?
C43 C44 C45 S2 -176.9(4) . . . . ?
C41 C40 C45 C44 -2.9(6) . . . . ?
C39 C40 C45 C44 178.3(4) . . . . ?
C41 C40 C45 S2 176.9(3) . . . . ?
C39 C40 C45 S2 -1.9(4) . . . . ?
C38 S2 C45 C44 -179.7(4) . . . . ?
C38 S2 C45 C40 0.5(3) . . . . ?
C54 N5 C46 C47 168.3(4) . . . . ?
Ir1 N5 C46 C47 -28.7(5) . . . . ?
C54 N5 C46 C51 -10.0(6) . . . . ?
Ir1 N5 C46 C51 153.1(3) . . . . ?
N5 C46 C47 C48 176.9(4) . . . . ?
C51 C46 C47 C48 -4.8(6) . . . . ?
C46 C47 C48 C49 1.0(7) . . . . ?
C47 C48 C49 C50 1.9(8) . . . . ?
C48 C49 C50 C51 -1.0(9) . . . . ?
N5 C46 C51 C52 5.8(6) . . . . ?
C47 C46 C51 C52 -172.5(4) . . . . ?
N5 C46 C51 C50 -176.2(4) . . . . ?
C47 C46 C51 C50 5.5(6) . . . . ?
C49 C50 C51 C52 175.3(5) . . . . ?
C49 C50 C51 C46 -2.7(8) . . . . ?
C46 C51 C52 C53 1.8(7) . . . . ?
C50 C51 C52 C53 -176.2(5) . . . . ?
C51 C52 C53 C54 -4.9(7) . . . . ?
C46 N5 C54 C53 7.0(6) . . . . ?
Ir1 N5 C54 C53 -158.4(3) . . . . ?
C46 N5 C54 C55 -177.5(4) . . . . ?
Ir1 N5 C54 C55 17.1(4) . . . . ?
C52 C53 C54 N5 0.6(7) . . . . ?
C52 C53 C54 C55 -174.3(5) . . . . ?
N5 C54 C55 C56 -7.1(6) . . . . ?
C53 C54 C55 C56 168.2(4) . . . . ?
N5 C54 C55 S3' 179.1(7) . . . . ?
C53 C54 C55 S3' -5.7(9) . . . . ?
N5 C54 C55 S3 169.2(4) . . . . ?
C53 C54 C55 S3 -15.5(7) . . . . ?
C54 C55 C56 C57' -170.4(11) . . . . ?
S3' C55 C56 C57' 4.3(12) . . . . ?
C54 C55 C56 C57 172.1(8) . . . . ?
S3 C55 C56 C57 -4.4(10) . . . . ?
C54 C55 C56 Ir1 -7.1(6) . . . . ?
S3' C55 C56 Ir1 167.6(6) . . . . ?
S3 C55 C56 Ir1 176.4(4) . . . . ?
C55 C56 C57 C58 -178.1(15) . . . . ?
Ir1 C56 C57 C58 1(3) . . . . ?
C55 C56 C57 C62 3.2(14) . . . . ?
Ir1 C56 C57 C62 -177.8(7) . . . . ?
C62 C57 C58 C59 1(2) . . . . ?
C56 C57 C58 C59 -177.2(15) . . . . ?
C57 C58 C59 C60 -3(2) . . . . ?
C58 C59 C60 C61 3(3) . . . . ?
C59 C60 C61 C62 -2(2) . . . . ?
C60 C61 C62 C57 0(2) . . . . ?
C60 C61 C62 S3 179.9(13) . . . . ?
C58 C57 C62 C61 0(2) . . . . ?
C56 C57 C62 C61 179.0(12) . . . . ?
C58 C57 C62 S3 -179.7(13) . . . . ?
C56 C57 C62 S3 -0.9(17) . . . . ?
C61 C62 S3 C55 178.9(13) . . . . ?
C57 C62 S3 C55 -1.2(12) . . . . ?
C56 C55 S3 C62 3.3(7) . . . . ?
C54 C55 S3 C62 -173.0(6) . . . . ?
C55 C56 C57' C62' -4(2) . . . . ?
Ir1 C56 C57' C62' -162.7(11) . . . . ?
C55 C56 C57' C58' 179.9(19) . . . . ?
Ir1 C56 C57' C58' 21(3) . . . . ?
C56 C57' C58' C59' -179.8(19) . . . . ?
C62' C57' C58' C59' 4(3) . . . . ?
C57' C58' C59' C60' -5(3) . . . . ?
C58' C59' C60' C61' 4(3) . . . . ?
C59' C60' C61' C62' -2(3) . . . . ?
C60' C61' C62' C57' 1(3) . . . . ?
C60' C61' C62' S3' -179.8(15) . . . . ?
C56 C57' C62' C61' -178.7(17) . . . . ?
C58' C57' C62' C61' -2(3) . . . . ?
C56 C57' C62' S3' 2(2) . . . . ?
C58' C57' C62' S3' 178.6(15) . . . . ?
C61' C62' S3' C55 -178.9(17) . . . . ?
C57' C62' S3' C55 0.6(15) . . . . ?
C56 C55 S3' C62' -2.9(9) . . . . ?
C54 C55 S3' C62' 171.3(8) . . . . ?

_refine_diff_density_max         4.119
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.110



