# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

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

data_alb182_3
_database_code_depnum_ccdc_archive 'CCDC 1583136'
_audit_update_record             
;
2017-10-31 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H28 Ir N5, 2 (C F3 O3 S), H2 O'
_chemical_formula_sum            'C21 H30 F6 Ir N5 O7 S2'
_chemical_formula_weight         834.82

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.7545(2)
_cell_length_b                   15.1242(2)
_cell_length_c                   16.9226(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.402(2)
_cell_angle_gamma                90.00
_cell_volume                     2886.02(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24061
_cell_measurement_theta_min      2.8423
_cell_measurement_theta_max      29.5623

_exptl_crystal_description       irregular
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.0904
_exptl_crystal_size_mid          0.0694
_exptl_crystal_size_min          0.0379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    4.859
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 The hydrogen atoms of the water molecule were located in the difference fourier 
 map. Their isotropic displacement parameters were fixed to be 1.5 times the 
 equivalent one of the parent oxygen atom. In subsequent refinements the shape 
 of the water molecule was restrained to be ideal usinhg DFIX (O-H: 0.84 Å; 
 H...H: 1.33 Å). After convergence the water molecule was refined as a rigid 
 group. The two disordered anions were restrained to have the same shape
 using SAME.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50428
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         29.63
_reflns_number_total             7408
_reflns_number_gt                6665
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0148P)²+4.8719P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7408
_refine_ls_number_parameters     428
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0457
_refine_ls_wR_factor_gt          0.0438
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.752218(8) 0.318148(6) 0.081406(5) 0.01432(3) Uani 1 1 d . . .
C1 C 0.9299(2) 0.33590(17) 0.12692(15) 0.0186(5) Uani 1 1 d . . .
C2 C 0.9996(2) 0.26249(19) 0.12565(15) 0.0222(5) Uani 1 1 d . . .
N1 N 1.0118(2) 0.39992(15) 0.15552(14) 0.0242(5) Uani 1 1 d . . .
C3 C 0.9932(3) 0.49097(19) 0.17761(19) 0.0315(7) Uani 1 1 d . . .
H3A H 1.0671 0.5145 0.2141 0.047 Uiso 1 1 calc R . .
H3B H 0.9311 0.4925 0.2059 0.047 Uiso 1 1 calc R . .
H3C H 0.9688 0.5271 0.1276 0.047 Uiso 1 1 calc R . .
N2 N 1.1247(2) 0.37281(17) 0.16990(14) 0.0282(5) Uani 1 1 d . . .
N3 N 1.1152(2) 0.28822(16) 0.15127(14) 0.0260(5) Uani 1 1 d . . .
C4 C 1.2240(3) 0.2375(2) 0.1590(2) 0.0394(8) Uani 1 1 d . . .
H4A H 1.2929 0.2766 0.1779 0.059 Uiso 1 1 calc R . .
H4B H 1.2225 0.2125 0.1053 0.059 Uiso 1 1 calc R . .
H4C H 1.2294 0.1896 0.1988 0.059 Uiso 1 1 calc R . .
C5 C 0.9440(2) 0.17874(18) 0.09971(15) 0.0223(5) Uani 1 1 d . . .
C6 C 0.9956(3) 0.09660(19) 0.09868(17) 0.0281(6) Uani 1 1 d . . .
H6 H 1.0793 0.0902 0.1178 0.034 Uiso 1 1 calc R . .
C7 C 0.9249(3) 0.0244(2) 0.06986(18) 0.0337(7) Uani 1 1 d . . .
H7 H 0.9593 -0.0321 0.0679 0.040 Uiso 1 1 calc R . .
C8 C 0.8029(3) 0.0349(2) 0.04380(19) 0.0342(7) Uani 1 1 d . . .
H8 H 0.7525 -0.0140 0.0231 0.041 Uiso 1 1 calc R . .
C9 C 0.7559(3) 0.11727(18) 0.04839(18) 0.0288(6) Uani 1 1 d . . .
H9 H 0.6722 0.1239 0.0322 0.035 Uiso 1 1 calc R . .
N4 N 0.82390(19) 0.18918(14) 0.07493(13) 0.0203(4) Uani 1 1 d . . .
C10 C 0.7156(2) 0.41990(17) -0.01335(15) 0.0204(5) Uani 1 1 d . . .
C11 C 0.6642(2) 0.44447(17) 0.05213(15) 0.0215(5) Uani 1 1 d . . .
C12 C 0.5754(2) 0.37911(18) 0.05276(16) 0.0230(6) Uani 1 1 d . . .
C13 C 0.5744(2) 0.31389(18) -0.00783(16) 0.0238(6) Uani 1 1 d . . .
C14 C 0.6626(2) 0.33922(17) -0.04845(15) 0.0212(5) Uani 1 1 d . . .
C15 C 0.8036(3) 0.4717(2) -0.04306(18) 0.0299(6) Uani 1 1 d . . .
H15A H 0.8664 0.4322 -0.0495 0.045 Uiso 1 1 calc R . .
H15B H 0.8384 0.5179 -0.0029 0.045 Uiso 1 1 calc R . .
H15C H 0.7638 0.4990 -0.0962 0.045 Uiso 1 1 calc R . .
C16 C 0.6833(3) 0.52925(19) 0.10022(18) 0.0322(7) Uani 1 1 d . . .
H16A H 0.6116 0.5657 0.0829 0.048 Uiso 1 1 calc R . .
H16B H 0.7503 0.5614 0.0901 0.048 Uiso 1 1 calc R . .
H16C H 0.7006 0.5160 0.1591 0.048 Uiso 1 1 calc R . .
C17 C 0.4977(3) 0.3812(2) 0.10946(19) 0.0335(7) Uani 1 1 d . . .
H17A H 0.4233 0.4117 0.0823 0.050 Uiso 1 1 calc R . .
H17B H 0.5386 0.4127 0.1601 0.050 Uiso 1 1 calc R . .
H17C H 0.4804 0.3206 0.1230 0.050 Uiso 1 1 calc R . .
C18 C 0.4878(3) 0.2401(2) -0.0334(2) 0.0385(8) Uani 1 1 d . . .
H18A H 0.4137 0.2629 -0.0703 0.058 Uiso 1 1 calc R . .
H18B H 0.4721 0.2139 0.0154 0.058 Uiso 1 1 calc R . .
H18C H 0.5208 0.1950 -0.0622 0.058 Uiso 1 1 calc R . .
C19 C 0.6845(3) 0.2911(2) -0.11991(17) 0.0323(7) Uani 1 1 d . . .
H19A H 0.6940 0.2279 -0.1073 0.048 Uiso 1 1 calc R . .
H19B H 0.7568 0.3140 -0.1305 0.048 Uiso 1 1 calc R . .
H19C H 0.6170 0.3000 -0.1688 0.048 Uiso 1 1 calc R . .
N5 N 0.74570(19) 0.27674(14) 0.20018(12) 0.0195(4) Uani 1 1 d . . .
H1N5 H 0.8130 0.2463 0.2254 0.029 Uiso 1 1 calc R . .
H2N5 H 0.6815 0.2412 0.1950 0.029 Uiso 1 1 calc R . .
H3N5 H 0.7398 0.3250 0.2309 0.029 Uiso 1 1 calc R . .
O1 O 1.04641(18) 0.81023(13) 0.08024(12) 0.0292(4) Uani 1 1 d . . .
O2 O 0.9409(2) 0.67168(13) 0.04053(13) 0.0372(5) Uani 1 1 d . . .
O3 O 1.04013(19) 0.70064(14) 0.18455(12) 0.0338(5) Uani 1 1 d . . .
S1 S 0.98519(6) 0.73637(4) 0.10373(4) 0.02164(13) Uani 1 1 d . . .
C20 C 0.8529(3) 0.7876(2) 0.11739(19) 0.0338(7) Uani 1 1 d . . .
F1 F 0.78199(17) 0.81619(14) 0.04593(13) 0.0462(5) Uani 1 1 d . . .
F2 F 0.79253(17) 0.73036(15) 0.15075(13) 0.0506(5) Uani 1 1 d . . .
F3 F 0.8805(2) 0.85709(14) 0.16772(13) 0.0535(6) Uani 1 1 d . . .
O4A O 0.5245(7) 0.1558(3) 0.1603(5) 0.0428(19) Uani 0.899(3) 1 d PD A 1
O5A O 0.4777(3) 0.07611(18) 0.27130(16) 0.0464(8) Uani 0.899(3) 1 d PD A 1
O6A O 0.3596(2) 0.0527(2) 0.1314(2) 0.0498(8) Uani 0.899(3) 1 d PD A 1
S2A S 0.47247(9) 0.07880(6) 0.18638(8) 0.0276(3) Uani 0.899(3) 1 d PD A 1
C21A C 0.5722(4) -0.0088(3) 0.1755(3) 0.0446(10) Uani 0.899(3) 1 d PD A 1
F4A F 0.5400(6) -0.0856(2) 0.2020(3) 0.079(2) Uani 0.899(3) 1 d PD A 1
F5A F 0.5699(3) -0.01981(17) 0.09712(17) 0.0679(9) Uani 0.899(3) 1 d P A 1
F6A F 0.6823(4) 0.0097(5) 0.2167(4) 0.094(2) Uani 0.899(3) 1 d PD A 1
O4B O 0.466(2) 0.0400(16) 0.0671(11) 0.051(7) Uiso 0.101(3) 1 d PD A 2
O5B O 0.3660(18) 0.0551(18) 0.1733(16) 0.044(8) Uiso 0.101(3) 1 d PD A 2
O6B O 0.516(5) 0.1592(18) 0.167(3) 0.021(10) Uiso 0.101(3) 1 d PD A 2
S2B S 0.4698(10) 0.0704(8) 0.1481(9) 0.052(3) Uani 0.101(3) 1 d PD A 2
C21B C 0.581(2) 0.0020(17) 0.2168(15) 0.15(4) Uiso 0.101(3) 1 d PD A 2
F4B F 0.5729(19) 0.0231(15) 0.2919(12) 0.058(7) Uiso 0.101(3) 1 d PD A 2
F5B F 0.690(2) 0.019(2) 0.2145(17) 0.024(6) Uiso 0.101(3) 1 d PD A 2
F6B F 0.559(4) -0.0820(18) 0.199(2) 0.045(10) Uiso 0.101(3) 1 d PD A 2
O7 O 0.7898(2) 0.43101(15) 0.31081(13) 0.0360(5) Uani 1 1 d G . .
H1O7 H 0.8325 0.4014 0.3501 0.054 Uiso 1 1 d G . .
H2O7 H 0.7444 0.4599 0.3316 0.054 Uiso 1 1 d G . .


_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
Ir C1 2.029(3) . ?
Ir N5 2.127(2) . ?
Ir N4 2.140(2) . ?
Ir C11 2.162(3) . ?
Ir C14 2.176(2) . ?
Ir C10 2.176(2) . ?
Ir C12 2.199(3) . ?
Ir C13 2.207(3) . ?
C1 N1 1.355(3) . ?
C1 C2 1.384(4) . ?
C2 N3 1.361(3) . ?
C2 C5 1.436(4) . ?
N1 N2 1.344(3) . ?
N1 C3 1.459(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N2 N3 1.315(3) . ?
N3 C4 1.465(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N4 1.364(3) . ?
C5 C6 1.384(4) . ?
C6 C7 1.376(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(4) . ?
C8 H8 0.9500 . ?
C9 N4 1.349(4) . ?
C9 H9 0.9500 . ?
C10 C14 1.422(4) . ?
C10 C11 1.452(4) . ?
C10 C15 1.494(4) . ?
C11 C12 1.440(4) . ?
C11 C16 1.501(4) . ?
C12 C13 1.420(4) . ?
C12 C17 1.500(4) . ?
C13 C14 1.448(4) . ?
C13 C18 1.490(4) . ?
C14 C19 1.494(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N5 H1N5 0.9100 . ?
N5 H2N5 0.9100 . ?
N5 H3N5 0.9100 . ?
O1 S1 1.444(2) . ?
O2 S1 1.434(2) . ?
O3 S1 1.443(2) . ?
S1 C20 1.809(3) . ?
C20 F1 1.332(4) . ?
C20 F3 1.334(4) . ?
C20 F2 1.341(4) . ?
O4A S2A 1.442(5) . ?
O5A S2A 1.422(3) . ?
O6A S2A 1.444(3) . ?
S2A C21A 1.812(4) . ?
C21A F6A 1.315(6) . ?
C21A F5A 1.330(5) . ?
C21A F4A 1.338(6) . ?
O4B S2B 1.436(16) . ?
O5B S2B 1.420(16) . ?
O6B S2B 1.452(18) . ?
S2B C21B 1.812(18) . ?
C21B F6B 1.315(18) . ?
C21B F5B 1.316(18) . ?
C21B F4B 1.341(19) . ?
O7 H1O7 0.8399 . ?
O7 H2O7 0.8397 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir N5 89.32(9) . . ?
C1 Ir N4 76.24(9) . . ?
N5 Ir N4 84.25(8) . . ?
C1 Ir C11 110.15(10) . . ?
N5 Ir C11 109.52(9) . . ?
N4 Ir C11 164.46(9) . . ?
C1 Ir C14 121.12(10) . . ?
N5 Ir C14 149.45(9) . . ?
N4 Ir C14 99.62(9) . . ?
C11 Ir C14 64.87(10) . . ?
C1 Ir C10 98.88(10) . . ?
N5 Ir C10 148.44(9) . . ?
N4 Ir C10 127.28(9) . . ?
C11 Ir C10 39.10(9) . . ?
C14 Ir C10 38.13(10) . . ?
C1 Ir C12 146.66(11) . . ?
N5 Ir C12 92.74(9) . . ?
N4 Ir C12 137.07(10) . . ?
C11 Ir C12 38.55(10) . . ?
C14 Ir C12 63.77(10) . . ?
C10 Ir C12 64.09(10) . . ?
C1 Ir C13 159.70(10) . . ?
N5 Ir C13 110.98(9) . . ?
N4 Ir C13 104.41(9) . . ?
C11 Ir C13 64.51(10) . . ?
C14 Ir C13 38.58(10) . . ?
C10 Ir C13 64.18(10) . . ?
C12 Ir C13 37.61(10) . . ?
N1 C1 C2 102.4(2) . . ?
N1 C1 Ir 141.4(2) . . ?
C2 C1 Ir 116.01(19) . . ?
N3 C2 C1 107.9(2) . . ?
N3 C2 C5 132.6(3) . . ?
C1 C2 C5 119.5(2) . . ?
N2 N1 C1 114.4(2) . . ?
N2 N1 C3 116.9(2) . . ?
C1 N1 C3 128.5(2) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 N2 N1 103.9(2) . . ?
N2 N3 C2 111.3(2) . . ?
N2 N3 C4 118.4(2) . . ?
C2 N3 C4 130.3(3) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C5 C6 121.3(3) . . ?
N4 C5 C2 109.5(2) . . ?
C6 C5 C2 129.2(3) . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 119.3(3) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
N4 C9 C8 122.7(3) . . ?
N4 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C9 N4 C5 118.3(2) . . ?
C9 N4 Ir 123.17(18) . . ?
C5 N4 Ir 118.57(18) . . ?
C14 C10 C11 108.1(2) . . ?
C14 C10 C15 124.9(2) . . ?
C11 C10 C15 126.8(3) . . ?
C14 C10 Ir 70.91(14) . . ?
C11 C10 Ir 69.94(14) . . ?
C15 C10 Ir 127.39(18) . . ?
C12 C11 C10 106.8(2) . . ?
C12 C11 C16 125.5(2) . . ?
C10 C11 C16 127.0(3) . . ?
C12 C11 Ir 72.11(15) . . ?
C10 C11 Ir 70.95(14) . . ?
C16 C11 Ir 129.92(19) . . ?
C13 C12 C11 109.2(2) . . ?
C13 C12 C17 126.4(3) . . ?
C11 C12 C17 124.3(3) . . ?
C13 C12 Ir 71.50(15) . . ?
C11 C12 Ir 69.35(14) . . ?
C17 C12 Ir 125.17(18) . . ?
C12 C13 C14 107.3(2) . . ?
C12 C13 C18 126.6(3) . . ?
C14 C13 C18 125.6(3) . . ?
C12 C13 Ir 70.89(15) . . ?
C14 C13 Ir 69.52(14) . . ?
C18 C13 Ir 131.13(19) . . ?
C10 C14 C13 108.5(2) . . ?
C10 C14 C19 126.9(3) . . ?
C13 C14 C19 124.4(3) . . ?
C10 C14 Ir 70.95(14) . . ?
C13 C14 Ir 71.89(14) . . ?
C19 C14 Ir 126.96(18) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Ir N5 H1N5 109.5 . . ?
Ir N5 H2N5 109.5 . . ?
H1N5 N5 H2N5 109.5 . . ?
Ir N5 H3N5 109.5 . . ?
H1N5 N5 H3N5 109.5 . . ?
H2N5 N5 H3N5 109.5 . . ?
O2 S1 O3 114.99(13) . . ?
O2 S1 O1 115.25(13) . . ?
O3 S1 O1 115.23(12) . . ?
O2 S1 C20 104.08(15) . . ?
O3 S1 C20 102.13(14) . . ?
O1 S1 C20 102.52(13) . . ?
F1 C20 F3 107.5(3) . . ?
F1 C20 F2 108.8(3) . . ?
F3 C20 F2 107.6(3) . . ?
F1 C20 S1 111.3(2) . . ?
F3 C20 S1 110.9(2) . . ?
F2 C20 S1 110.7(2) . . ?
O5A S2A O4A 115.6(3) . . ?
O5A S2A O6A 114.4(2) . . ?
O4A S2A O6A 114.6(3) . . ?
O5A S2A C21A 103.7(2) . . ?
O4A S2A C21A 102.5(3) . . ?
O6A S2A C21A 103.7(2) . . ?
F6A C21A F5A 107.2(4) . . ?
F6A C21A F4A 109.6(5) . . ?
F5A C21A F4A 107.3(4) . . ?
F6A C21A S2A 111.1(4) . . ?
F5A C21A S2A 111.2(3) . . ?
F4A C21A S2A 110.4(4) . . ?
O5B S2B O4B 116.1(16) . . ?
O5B S2B O6B 113(2) . . ?
O4B S2B O6B 115(2) . . ?
O5B S2B C21B 104.0(14) . . ?
O4B S2B C21B 104.4(13) . . ?
O6B S2B C21B 103(2) . . ?
F6B C21B F5B 108(3) . . ?
F6B C21B F4B 113(2) . . ?
F5B C21B F4B 108(2) . . ?
F6B C21B S2B 110.0(19) . . ?
F5B C21B S2B 113.8(19) . . ?
F4B C21B S2B 103.8(17) . . ?
H1O7 O7 H2O7 104.7 . . ?

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
N5 Ir C1 N1 -98.6(3) . . . . ?
N4 Ir C1 N1 177.1(3) . . . . ?
C11 Ir C1 N1 12.0(3) . . . . ?
C14 Ir C1 N1 84.1(3) . . . . ?
C10 Ir C1 N1 50.8(3) . . . . ?
C12 Ir C1 N1 -4.7(4) . . . . ?
C13 Ir C1 N1 82.7(4) . . . . ?
N5 Ir C1 C2 87.66(19) . . . . ?
N4 Ir C1 C2 3.41(18) . . . . ?
C11 Ir C1 C2 -161.76(18) . . . . ?
C14 Ir C1 C2 -89.6(2) . . . . ?
C10 Ir C1 C2 -122.96(19) . . . . ?
C12 Ir C1 C2 -178.40(17) . . . . ?
C13 Ir C1 C2 -91.0(3) . . . . ?
N1 C1 C2 N3 -1.3(3) . . . . ?
Ir C1 C2 N3 174.67(16) . . . . ?
N1 C1 C2 C5 178.8(2) . . . . ?
Ir C1 C2 C5 -5.2(3) . . . . ?
C2 C1 N1 N2 1.5(3) . . . . ?
Ir C1 N1 N2 -172.7(2) . . . . ?
C2 C1 N1 C3 -173.8(3) . . . . ?
Ir C1 N1 C3 11.9(5) . . . . ?
C1 N1 N2 N3 -1.1(3) . . . . ?
C3 N1 N2 N3 174.8(2) . . . . ?
N1 N2 N3 C2 0.1(3) . . . . ?
N1 N2 N3 C4 179.1(2) . . . . ?
C1 C2 N3 N2 0.8(3) . . . . ?
C5 C2 N3 N2 -179.4(3) . . . . ?
C1 C2 N3 C4 -178.0(3) . . . . ?
C5 C2 N3 C4 1.8(5) . . . . ?
N3 C2 C5 N4 -176.1(3) . . . . ?
C1 C2 C5 N4 3.7(3) . . . . ?
N3 C2 C5 C6 4.8(5) . . . . ?
C1 C2 C5 C6 -175.4(3) . . . . ?
N4 C5 C6 C7 2.0(4) . . . . ?
C2 C5 C6 C7 -179.0(3) . . . . ?
C5 C6 C7 C8 -1.2(4) . . . . ?
C6 C7 C8 C9 -0.7(5) . . . . ?
C7 C8 C9 N4 2.1(5) . . . . ?
C8 C9 N4 C5 -1.4(4) . . . . ?
C8 C9 N4 Ir 179.4(2) . . . . ?
C6 C5 N4 C9 -0.7(4) . . . . ?
C2 C5 N4 C9 -179.8(2) . . . . ?
C6 C5 N4 Ir 178.57(19) . . . . ?
C2 C5 N4 Ir -0.6(3) . . . . ?
C1 Ir N4 C9 177.7(2) . . . . ?
N5 Ir N4 C9 87.0(2) . . . . ?
C11 Ir N4 C9 -66.0(4) . . . . ?
C14 Ir N4 C9 -62.4(2) . . . . ?
C10 Ir N4 C9 -91.6(2) . . . . ?
C12 Ir N4 C9 -0.9(3) . . . . ?
C13 Ir N4 C9 -23.2(2) . . . . ?
C1 Ir N4 C5 -1.50(18) . . . . ?
N5 Ir N4 C5 -92.20(18) . . . . ?
C11 Ir N4 C5 114.8(4) . . . . ?
C14 Ir N4 C5 118.38(19) . . . . ?
C10 Ir N4 C5 89.3(2) . . . . ?
C12 Ir N4 C5 179.96(17) . . . . ?
C13 Ir N4 C5 157.57(18) . . . . ?
C1 Ir C10 C14 130.40(16) . . . . ?
N5 Ir C10 C14 -126.23(19) . . . . ?
N4 Ir C10 C14 50.98(19) . . . . ?
C11 Ir C10 C14 -118.5(2) . . . . ?
C12 Ir C10 C14 -79.81(17) . . . . ?
C13 Ir C10 C14 -37.82(15) . . . . ?
C1 Ir C10 C11 -111.13(16) . . . . ?
N5 Ir C10 C11 -7.8(3) . . . . ?
N4 Ir C10 C11 169.45(14) . . . . ?
C14 Ir C10 C11 118.5(2) . . . . ?
C12 Ir C10 C11 38.66(15) . . . . ?
C13 Ir C10 C11 80.64(17) . . . . ?
C1 Ir C10 C15 10.5(3) . . . . ?
N5 Ir C10 C15 113.9(3) . . . . ?
N4 Ir C10 C15 -68.9(3) . . . . ?
C11 Ir C10 C15 121.6(3) . . . . ?
C14 Ir C10 C15 -119.9(3) . . . . ?
C12 Ir C10 C15 160.3(3) . . . . ?
C13 Ir C10 C15 -157.7(3) . . . . ?
C14 C10 C11 C12 -2.7(3) . . . . ?
C15 C10 C11 C12 174.0(2) . . . . ?
Ir C10 C11 C12 -63.67(17) . . . . ?
C14 C10 C11 C16 -172.9(2) . . . . ?
C15 C10 C11 C16 3.9(4) . . . . ?
Ir C10 C11 C16 126.1(3) . . . . ?
C14 C10 C11 Ir 60.94(17) . . . . ?
C15 C10 C11 Ir -122.3(3) . . . . ?
C1 Ir C11 C12 -165.37(14) . . . . ?
N5 Ir C11 C12 -68.68(16) . . . . ?
N4 Ir C11 C12 82.7(4) . . . . ?
C14 Ir C11 C12 78.78(16) . . . . ?
C10 Ir C11 C12 115.6(2) . . . . ?
C13 Ir C11 C12 35.91(15) . . . . ?
C1 Ir C11 C10 79.00(17) . . . . ?
N5 Ir C11 C10 175.70(14) . . . . ?
N4 Ir C11 C10 -32.9(4) . . . . ?
C14 Ir C11 C10 -36.84(15) . . . . ?
C12 Ir C11 C10 -115.6(2) . . . . ?
C13 Ir C11 C10 -79.71(16) . . . . ?
C1 Ir C11 C16 -43.7(3) . . . . ?
N5 Ir C11 C16 53.0(3) . . . . ?
N4 Ir C11 C16 -155.7(3) . . . . ?
C14 Ir C11 C16 -159.6(3) . . . . ?
C10 Ir C11 C16 -122.7(3) . . . . ?
C12 Ir C11 C16 121.6(3) . . . . ?
C13 Ir C11 C16 157.5(3) . . . . ?
C10 C11 C12 C13 2.3(3) . . . . ?
C16 C11 C12 C13 172.7(2) . . . . ?
Ir C11 C12 C13 -60.61(18) . . . . ?
C10 C11 C12 C17 -177.9(2) . . . . ?
C16 C11 C12 C17 -7.5(4) . . . . ?
Ir C11 C12 C17 119.2(3) . . . . ?
C10 C11 C12 Ir 62.90(16) . . . . ?
C16 C11 C12 Ir -126.7(3) . . . . ?
C1 Ir C12 C13 145.39(18) . . . . ?
N5 Ir C12 C13 -121.69(16) . . . . ?
N4 Ir C12 C13 -37.2(2) . . . . ?
C11 Ir C12 C13 119.8(2) . . . . ?
C14 Ir C12 C13 37.97(16) . . . . ?
C10 Ir C12 C13 80.62(17) . . . . ?
C1 Ir C12 C11 25.6(2) . . . . ?
N5 Ir C12 C11 118.47(15) . . . . ?
N4 Ir C12 C11 -157.03(14) . . . . ?
C14 Ir C12 C11 -81.87(16) . . . . ?
C10 Ir C12 C11 -39.22(15) . . . . ?
C13 Ir C12 C11 -119.8(2) . . . . ?
C1 Ir C12 C17 -92.6(3) . . . . ?
N5 Ir C12 C17 0.3(3) . . . . ?
N4 Ir C12 C17 84.8(3) . . . . ?
C11 Ir C12 C17 -118.1(3) . . . . ?
C14 Ir C12 C17 160.0(3) . . . . ?
C10 Ir C12 C17 -157.4(3) . . . . ?
C13 Ir C12 C17 122.0(3) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C17 C12 C13 C14 179.2(2) . . . . ?
Ir C12 C13 C14 -60.27(17) . . . . ?
C11 C12 C13 C18 -173.1(3) . . . . ?
C17 C12 C13 C18 7.0(4) . . . . ?
Ir C12 C13 C18 127.6(3) . . . . ?
C11 C12 C13 Ir 59.29(18) . . . . ?
C17 C12 C13 Ir -120.5(3) . . . . ?
C1 Ir C13 C12 -115.9(3) . . . . ?
N5 Ir C13 C12 65.55(17) . . . . ?
N4 Ir C13 C12 154.84(15) . . . . ?
C11 Ir C13 C12 -36.79(15) . . . . ?
C14 Ir C13 C12 -117.8(2) . . . . ?
C10 Ir C13 C12 -80.37(16) . . . . ?
C1 Ir C13 C14 1.9(4) . . . . ?
N5 Ir C13 C14 -176.70(14) . . . . ?
N4 Ir C13 C14 -87.40(15) . . . . ?
C11 Ir C13 C14 80.97(16) . . . . ?
C10 Ir C13 C14 37.38(15) . . . . ?
C12 Ir C13 C14 117.8(2) . . . . ?
C1 Ir C13 C18 121.8(3) . . . . ?
N5 Ir C13 C18 -56.8(3) . . . . ?
N4 Ir C13 C18 32.5(3) . . . . ?
C11 Ir C13 C18 -159.1(3) . . . . ?
C14 Ir C13 C18 119.9(3) . . . . ?
C10 Ir C13 C18 157.3(3) . . . . ?
C12 Ir C13 C18 -122.3(4) . . . . ?
C11 C10 C14 C13 2.2(3) . . . . ?
C15 C10 C14 C13 -174.7(2) . . . . ?
Ir C10 C14 C13 62.49(17) . . . . ?
C11 C10 C14 C19 177.2(2) . . . . ?
C15 C10 C14 C19 0.4(4) . . . . ?
Ir C10 C14 C19 -122.4(3) . . . . ?
C11 C10 C14 Ir -60.33(17) . . . . ?
C15 C10 C14 Ir 122.8(2) . . . . ?
C12 C13 C14 C10 -0.7(3) . . . . ?
C18 C13 C14 C10 171.5(2) . . . . ?
Ir C13 C14 C10 -61.89(17) . . . . ?
C12 C13 C14 C19 -176.0(2) . . . . ?
C18 C13 C14 C19 -3.7(4) . . . . ?
Ir C13 C14 C19 122.9(3) . . . . ?
C12 C13 C14 Ir 61.15(17) . . . . ?
C18 C13 C14 Ir -126.6(3) . . . . ?
C1 Ir C14 C10 -61.51(18) . . . . ?
N5 Ir C14 C10 123.81(19) . . . . ?
N4 Ir C14 C10 -141.17(15) . . . . ?
C11 Ir C14 C10 37.77(15) . . . . ?
C12 Ir C14 C10 80.72(16) . . . . ?
C13 Ir C14 C10 117.7(2) . . . . ?
C1 Ir C14 C13 -179.25(15) . . . . ?
N5 Ir C14 C13 6.1(3) . . . . ?
N4 Ir C14 C13 101.09(15) . . . . ?
C11 Ir C14 C13 -79.97(16) . . . . ?
C10 Ir C14 C13 -117.7(2) . . . . ?
C12 Ir C14 C13 -37.02(15) . . . . ?
C1 Ir C14 C19 60.9(3) . . . . ?
N5 Ir C14 C19 -113.8(3) . . . . ?
N4 Ir C14 C19 -18.8(3) . . . . ?
C11 Ir C14 C19 160.1(3) . . . . ?
C10 Ir C14 C19 122.4(3) . . . . ?
C12 Ir C14 C19 -156.9(3) . . . . ?
C13 Ir C14 C19 -119.9(3) . . . . ?
O2 S1 C20 F1 -52.8(2) . . . . ?
O3 S1 C20 F1 -172.8(2) . . . . ?
O1 S1 C20 F1 67.6(2) . . . . ?
O2 S1 C20 F3 -172.4(2) . . . . ?
O3 S1 C20 F3 67.6(2) . . . . ?
O1 S1 C20 F3 -52.0(2) . . . . ?
O2 S1 C20 F2 68.3(2) . . . . ?
O3 S1 C20 F2 -51.7(2) . . . . ?
O1 S1 C20 F2 -171.3(2) . . . . ?
O5A S2A C21A F6A -65.9(4) . . . . ?
O4A S2A C21A F6A 54.7(5) . . . . ?
O6A S2A C21A F6A 174.2(4) . . . . ?
O5A S2A C21A F5A 174.8(3) . . . . ?
O4A S2A C21A F5A -64.5(4) . . . . ?
O6A S2A C21A F5A 55.0(3) . . . . ?
O5A S2A C21A F4A 55.9(4) . . . . ?
O4A S2A C21A F4A 176.5(5) . . . . ?
O6A S2A C21A F4A -64.0(4) . . . . ?
O5B S2B C21B F6B 71(3) . . . . ?
O4B S2B C21B F6B -51(3) . . . . ?
O6B S2B C21B F6B -172(3) . . . . ?
O5B S2B C21B F5B -168(2) . . . . ?
O4B S2B C21B F5B 70(2) . . . . ?
O6B S2B C21B F5B -50(3) . . . . ?
O5B S2B C21B F4B -50(2) . . . . ?
O4B S2B C21B F4B -172.4(18) . . . . ?
O6B S2B C21B F4B 68(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H1N5 O3 0.91 2.07 2.949(3) 161.1 4_756
N5 H3N5 O7 0.91 2.07 2.944(3) 160.1 .
O7 H1O7 O1 0.84 2.09 2.905(3) 163.2 4_756
O7 H2O7 O6A 0.84 2.07 2.898(4) 168.0 4_666
O7 H2O7 O5B 0.84 1.92 2.69(2) 150.6 4_666

_diffrn_measured_fraction_theta_max 0.910
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.096

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_alb275_hklf5_4
_database_code_depnum_ccdc_archive 'CCDC 1583137'
_audit_update_record             
;
2017-10-31 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H32 Ir N5, 2 (C F3 O3 S)'
_chemical_formula_sum            'C27 H32 F6 Ir N5 O6 S2'
_chemical_formula_weight         892.90

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5139(1)
_cell_length_b                   12.1655(1)
_cell_length_c                   12.3732(1)
_cell_angle_alpha                82.8016(7)
_cell_angle_beta                 85.3357(7)
_cell_angle_gamma                68.0905(8)
_cell_volume                     1594.17(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32276
_cell_measurement_theta_min      3.4370
_cell_measurement_theta_max      29.4380

_exptl_crystal_description       block
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_size_max          0.2676
_exptl_crystal_size_mid          0.2169
_exptl_crystal_size_min          0.1534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    4.403
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 The crystal is a non-merohedral twin. The twin law is 
 0 -1 0  -1 0 0  0 0 -1. The BASF refined to 0.4692(4). 
 The HKLF5 format forced all reflections to be treated as unique (MERG 0), so 
 neither an internal R value nor the number of unique reflections can be 
 determined from the HKLF5 dataset. Both numbers have been taken from an 
 HKLF4 dataset generated from the same data collection and are thus 
 approximations. 
 The two disordered triazole ligands are restrained to have the same shape 
 using SAME. The two disordered CF₃ groups were restrained to have the 
 ideal shape using DFIX (C-F: 1.32 Å; F...F: 2.14 Å). 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15710
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         29.73
_reflns_number_total             7946
_reflns_number_gt                7106
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0620P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7946
_refine_ls_number_parameters     579
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.873311(8) 0.378019(7) 0.299964(6) 0.01611(4) Uani 1 1 d . . .
C1A C 0.7051(6) 0.3690(6) 0.2930(5) 0.0158(13) Uani 0.517(4) 1 d PD A 1
C2A C 0.7013(6) 0.2576(5) 0.2825(6) 0.0128(12) Uani 0.517(4) 1 d PD A 1
C3A C 0.8174(6) 0.1595(5) 0.2728(4) 0.0162(10) Uani 0.517(4) 1 d PD A 1
C4A C 0.8343(8) 0.0419(9) 0.2552(8) 0.0233(18) Uani 0.517(4) 1 d PD A 1
H4A H 0.7649 0.0181 0.2525 0.028 Uiso 0.517(4) 1 calc PR A 1
C5A C 0.9570(5) -0.0377(4) 0.2419(4) 0.0255(12) Uani 0.517(4) 1 d PD A 1
H5A H 0.9719 -0.1179 0.2312 0.031 Uiso 0.517(4) 1 calc PR A 1
C6A C 1.0573(5) -0.0020(5) 0.2442(4) 0.0254(12) Uani 0.517(4) 1 d PD A 1
H6A H 1.1408 -0.0562 0.2339 0.031 Uiso 0.517(4) 1 calc PR A 1
C7A C 1.0336(5) 0.1145(5) 0.2618(4) 0.0218(11) Uani 0.517(4) 1 d PD A 1
H7A H 1.1025 0.1390 0.2646 0.026 Uiso 0.517(4) 1 calc PR A 1
N4A N 0.9175(5) 0.1943(5) 0.2752(5) 0.0197(12) Uani 0.517(4) 1 d PD A 1
N1A N 0.5832(4) 0.4396(4) 0.2899(3) 0.0177(9) Uani 0.517(4) 1 d PD A 1
C8A C 0.5270(6) 0.5683(5) 0.2932(5) 0.0230(12) Uani 0.517(4) 1 d PD A 1
H8A1 H 0.4439 0.5986 0.2623 0.034 Uiso 0.517(4) 1 calc PR A 1
H8A2 H 0.5803 0.6060 0.2506 0.034 Uiso 0.517(4) 1 calc PR A 1
H8A3 H 0.5193 0.5867 0.3689 0.034 Uiso 0.517(4) 1 calc PR A 1
N2A N 0.5055(5) 0.3830(5) 0.2816(5) 0.0217(12) Uani 0.517(4) 1 d PD A 1
N3A N 0.5808(4) 0.2709(4) 0.2768(3) 0.0190(9) Uani 0.517(4) 1 d PD A 1
C9A C 0.5276(5) 0.1799(5) 0.2720(5) 0.0291(12) Uani 0.517(4) 1 d PD A 1
H9A1 H 0.4365 0.2178 0.2666 0.044 Uiso 0.517(4) 1 calc PR A 1
H9A2 H 0.5474 0.1239 0.3382 0.044 Uiso 0.517(4) 1 calc PR A 1
H9A3 H 0.5633 0.1367 0.2081 0.044 Uiso 0.517(4) 1 calc PR A 1
C1B C 0.8633(7) 0.2195(6) 0.2900(5) 0.0204(15) Uani 0.483(4) 1 d PD A 2
C2B C 0.7461(7) 0.2168(6) 0.2774(6) 0.0156(14) Uani 0.483(4) 1 d PD A 2
C3B C 0.6422(6) 0.3260(7) 0.2690(4) 0.0236(13) Uani 0.483(4) 1 d PD A 2
C4B C 0.5164(7) 0.3457(8) 0.2474(6) 0.0289(18) Uani 0.483(4) 1 d PD A 2
H4B H 0.4919 0.2807 0.2400 0.035 Uiso 0.483(4) 1 calc PR A 2
C5B C 0.4311(5) 0.4603(6) 0.2375(4) 0.0332(15) Uani 0.483(4) 1 d PD A 2
H5B H 0.3472 0.4743 0.2213 0.040 Uiso 0.483(4) 1 calc PR A 2
C6B C 0.4638(5) 0.5561(6) 0.2505(5) 0.0330(15) Uani 0.483(4) 1 d PD A 2
H6B H 0.4039 0.6352 0.2466 0.040 Uiso 0.483(4) 1 calc PR A 2
C7B C 0.5887(6) 0.5304(6) 0.2694(5) 0.0265(14) Uani 0.483(4) 1 d PD A 2
H7B H 0.6140 0.5948 0.2771 0.032 Uiso 0.483(4) 1 calc PR A 2
N4B N 0.6754(6) 0.4205(6) 0.2775(5) 0.0203(13) Uani 0.483(4) 1 d PD A 2
N1B N 0.9383(5) 0.1037(4) 0.2873(4) 0.0265(11) Uani 0.483(4) 1 d PD A 2
C8B C 1.0730(6) 0.0513(7) 0.2903(6) 0.0307(14) Uani 0.483(4) 1 d PD A 2
H8B1 H 1.0985 0.0425 0.3655 0.046 Uiso 0.483(4) 1 calc PR A 2
H8B2 H 1.1094 0.1028 0.2444 0.046 Uiso 0.483(4) 1 calc PR A 2
H8B3 H 1.1024 -0.0271 0.2630 0.046 Uiso 0.483(4) 1 calc PR A 2
N2B N 0.8768(7) 0.0322(7) 0.2742(7) 0.0225(17) Uani 0.483(4) 1 d PD A 2
N3B N 0.7591(6) 0.1037(5) 0.2694(4) 0.0290(12) Uani 0.483(4) 1 d PD A 2
C9B C 0.6630(8) 0.0536(7) 0.2616(6) 0.054(2) Uani 0.483(4) 1 d PD A 2
H9B1 H 0.6007 0.0765 0.3216 0.081 Uiso 0.483(4) 1 calc PR A 2
H9B2 H 0.7021 -0.0335 0.2660 0.081 Uiso 0.483(4) 1 calc PR A 2
H9B3 H 0.6219 0.0840 0.1918 0.081 Uiso 0.483(4) 1 calc PR A 2
N5 N 0.8833(2) 0.40650(19) 0.12261(16) 0.0221(4) Uani 1 1 d . A .
H1N5 H 0.8453 0.4870 0.1031 0.027 Uiso 1 1 calc R . .
H2N5 H 0.9665 0.3856 0.1013 0.027 Uiso 1 1 calc R . .
C10 C 0.8295(3) 0.3458(2) 0.05871(19) 0.0221(5) Uani 1 1 d . . .
C11 C 0.7051(3) 0.3953(3) 0.0345(3) 0.0408(8) Uani 1 1 d . A .
H11 H 0.6550 0.4725 0.0538 0.049 Uiso 1 1 calc R . .
C12 C 0.6536(4) 0.3317(4) -0.0179(3) 0.0619(12) Uani 1 1 d . . .
H12 H 0.5672 0.3653 -0.0336 0.074 Uiso 1 1 calc R A .
C13 C 0.7242(4) 0.2218(4) -0.0474(4) 0.0647(12) Uani 1 1 d . A .
H13 H 0.6875 0.1785 -0.0828 0.078 Uiso 1 1 calc R . .
C14 C 0.8486(4) 0.1745(3) -0.0258(3) 0.0531(10) Uani 1 1 d . . .
H14 H 0.8987 0.0984 -0.0478 0.064 Uiso 1 1 calc R A .
C15 C 0.9029(3) 0.2355(3) 0.0278(3) 0.0322(6) Uani 1 1 d . A .
H15 H 0.9894 0.2016 0.0430 0.039 Uiso 1 1 calc R . .
C16 C 0.8491(2) 0.4469(2) 0.4558(2) 0.0199(5) Uani 1 1 d . A .
C17 C 0.9611(2) 0.3425(2) 0.4544(2) 0.0205(5) Uani 1 1 d . A .
C18 C 1.0468(2) 0.3660(2) 0.3710(2) 0.0218(5) Uani 1 1 d . A .
C19 C 0.9855(3) 0.4854(2) 0.3220(2) 0.0224(5) Uani 1 1 d . A .
C20 C 0.8639(2) 0.5359(2) 0.3735(2) 0.0217(5) Uani 1 1 d . A .
C21 C 0.7388(3) 0.4625(3) 0.5340(2) 0.0254(5) Uani 1 1 d . . .
H21A H 0.7282 0.3860 0.5525 0.038 Uiso 1 1 calc R A .
H21B H 0.6630 0.5207 0.5002 0.038 Uiso 1 1 calc R . .
H21C H 0.7530 0.4911 0.6005 0.038 Uiso 1 1 calc R . .
C22 C 0.9855(3) 0.2310(2) 0.5305(2) 0.0267(6) Uani 1 1 d . . .
H22A H 1.0163 0.2406 0.5990 0.040 Uiso 1 1 calc R A .
H22B H 1.0486 0.1638 0.4970 0.040 Uiso 1 1 calc R . .
H22C H 0.9077 0.2157 0.5454 0.040 Uiso 1 1 calc R . .
C23 C 1.1806(3) 0.2878(3) 0.3512(2) 0.0277(6) Uani 1 1 d . . .
H23A H 1.2016 0.2929 0.2728 0.042 Uiso 1 1 calc R A .
H23B H 1.1925 0.2052 0.3781 0.042 Uiso 1 1 calc R . .
H23C H 1.2352 0.3140 0.3896 0.042 Uiso 1 1 calc R . .
C24 C 1.0396(3) 0.5482(3) 0.2316(2) 0.0259(5) Uani 1 1 d . . .
H24A H 1.0788 0.5955 0.2626 0.039 Uiso 1 1 calc R A .
H24B H 0.9728 0.6007 0.1840 0.039 Uiso 1 1 calc R . .
H24C H 1.1027 0.4893 0.1892 0.039 Uiso 1 1 calc R . .
C25 C 0.7767(3) 0.6633(2) 0.3559(2) 0.0273(6) Uani 1 1 d . . .
H25A H 0.8061 0.7128 0.3948 0.041 Uiso 1 1 calc R A .
H25B H 0.6923 0.6701 0.3835 0.041 Uiso 1 1 calc R . .
H25C H 0.7746 0.6903 0.2778 0.041 Uiso 1 1 calc R . .
O1 O 0.2757(4) 0.3439(2) 0.9111(2) 0.0806(12) Uani 1 1 d . . .
O2 O 0.1487(2) 0.3165(3) 1.0679(2) 0.0602(8) Uani 1 1 d . . .
O3 O 0.3693(3) 0.2557(3) 1.0815(3) 0.0693(9) Uani 1 1 d . . .
S1 S 0.26842(6) 0.27777(6) 1.01404(6) 0.02854(14) Uani 1 1 d . . .
C26 C 0.2875(3) 0.1323(3) 0.9769(3) 0.0402(7) Uani 1 1 d . . .
F1 F 0.3966(2) 0.07932(19) 0.9289(2) 0.0603(6) Uani 1 1 d . . .
F2 F 0.2010(2) 0.1424(3) 0.9084(3) 0.0832(10) Uani 1 1 d . . .
F3 F 0.2733(4) 0.0633(2) 1.0624(2) 0.0979(12) Uani 1 1 d . . .
O4 O 0.7090(2) 0.1990(2) 0.6414(2) 0.0485(6) Uani 1 1 d . B .
O5 O 0.7260(4) 0.0727(3) 0.5027(2) 0.0857(11) Uani 1 1 d . B .
O6 O 0.5480(3) 0.2594(3) 0.5117(2) 0.0637(8) Uani 1 1 d . B .
S2 S 0.64677(7) 0.16146(7) 0.56688(6) 0.03396(16) Uani 1 1 d . . .
C27A C 0.5571(5) 0.0958(5) 0.6649(5) 0.0428(16) Uiso 0.623(13) 1 d PD B 1
F4A F 0.4670(4) 0.0778(4) 0.6176(6) 0.073(2) Uani 0.623(13) 1 d PD B 1
F5A F 0.6291(7) -0.0095(5) 0.7129(6) 0.0539(16) Uani 0.623(13) 1 d PD B 1
F6A F 0.5023(5) 0.1669(4) 0.7422(4) 0.0573(17) Uani 0.623(13) 1 d PD B 1
C27B C 0.5740(7) 0.0695(8) 0.6441(7) 0.045(3) Uiso 0.377(13) 1 d PD B 2
F4B F 0.5379(16) 0.0114(16) 0.5798(8) 0.135(7) Uani 0.377(13) 1 d PD B 2
F5B F 0.6567(11) -0.0101(12) 0.7109(12) 0.091(6) Uani 0.377(13) 1 d PD B 2
F6B F 0.4768(5) 0.1313(7) 0.7040(7) 0.046(3) Uani 0.377(13) 1 d PD 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
Ir C1A 1.990(6) . ?
Ir C1B 1.994(7) . ?
Ir C16 2.154(2) . ?
Ir C17 2.155(2) . ?
Ir N4A 2.156(5) . ?
Ir N4B 2.174(6) . ?
Ir N5 2.179(2) . ?
Ir C20 2.190(3) . ?
Ir C18 2.195(3) . ?
Ir C19 2.203(2) . ?
C1A N1A 1.345(7) . ?
C1A C2A 1.395(8) . ?
C2A N3A 1.342(7) . ?
C2A C3A 1.430(8) . ?
C3A N4A 1.372(7) . ?
C3A C4A 1.412(11) . ?
C4A C5A 1.393(10) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.381(8) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.382(7) . ?
C6A H6A 0.9500 . ?
C7A N4A 1.339(7) . ?
C7A H7A 0.9500 . ?
N1A N2A 1.333(7) . ?
N1A C8A 1.458(6) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
N2A N3A 1.321(7) . ?
N3A C9A 1.460(6) . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C1B N1B 1.353(8) . ?
C1B C2B 1.385(9) . ?
C2B N3B 1.342(7) . ?
C2B C3B 1.417(9) . ?
C3B N4B 1.358(8) . ?
C3B C4B 1.419(9) . ?
C4B C5B 1.371(10) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.382(9) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.386(8) . ?
C6B H6B 0.9500 . ?
C7B N4B 1.335(9) . ?
C7B H7B 0.9500 . ?
N1B N2B 1.342(8) . ?
N1B C8B 1.441(8) . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
N2B N3B 1.311(8) . ?
N3B C9B 1.464(7) . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
N5 C10 1.456(3) . ?
N5 H1N5 0.9200 . ?
N5 H2N5 0.9200 . ?
C10 C11 1.373(4) . ?
C10 C15 1.375(4) . ?
C11 C12 1.379(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.358(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.364(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.434(3) . ?
C16 C20 1.440(4) . ?
C16 C21 1.501(4) . ?
C17 C18 1.447(4) . ?
C17 C22 1.497(4) . ?
C18 C19 1.435(4) . ?
C18 C23 1.497(4) . ?
C19 C20 1.433(4) . ?
C19 C24 1.500(4) . ?
C20 C25 1.499(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O1 S1 1.432(3) . ?
O2 S1 1.418(2) . ?
O3 S1 1.409(3) . ?
S1 C26 1.814(3) . ?
C26 F3 1.304(4) . ?
C26 F1 1.311(4) . ?
C26 F2 1.321(4) . ?
O4 S2 1.425(2) . ?
O5 S2 1.411(3) . ?
O6 S2 1.446(3) . ?
S2 C27B 1.780(9) . ?
S2 C27A 1.829(6) . ?
C27A F6A 1.327(4) . ?
C27A F4A 1.330(4) . ?
C27A F5A 1.333(4) . ?
C27B F4B 1.311(5) . ?
C27B F6B 1.321(5) . ?
C27B F5B 1.329(5) . ?

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
C1A Ir C1B 61.6(3) . . ?
C1A Ir C16 98.7(2) . . ?
C1B Ir C16 120.0(2) . . ?
C1A Ir C17 119.9(2) . . ?
C1B Ir C17 99.5(2) . . ?
C16 Ir C17 38.89(9) . . ?
C1A Ir N4A 77.2(2) . . ?
C1B Ir N4A 16.27(19) . . ?
C16 Ir N4A 125.55(17) . . ?
C17 Ir N4A 96.12(17) . . ?
C1A Ir N4B 15.94(17) . . ?
C1B Ir N4B 76.6(3) . . ?
C16 Ir N4B 95.98(17) . . ?
C17 Ir N4B 125.70(17) . . ?
N4A Ir N4B 91.6(2) . . ?
C1A Ir N5 89.39(19) . . ?
C1B Ir N5 89.5(2) . . ?
C16 Ir N5 149.70(9) . . ?
C17 Ir N5 150.27(9) . . ?
N4A Ir N5 84.68(17) . . ?
N4B Ir N5 83.89(17) . . ?
C1A Ir C20 112.1(2) . . ?
C1B Ir C20 158.6(2) . . ?
C16 Ir C20 38.70(10) . . ?
C17 Ir C20 64.80(10) . . ?
N4A Ir C20 160.90(18) . . ?
N4B Ir C20 100.19(17) . . ?
N5 Ir C20 111.34(9) . . ?
C1A Ir C18 158.7(2) . . ?
C1B Ir C18 113.2(2) . . ?
C16 Ir C18 64.94(9) . . ?
C17 Ir C18 38.84(9) . . ?
N4A Ir C18 100.63(17) . . ?
N4B Ir C18 160.87(17) . . ?
N5 Ir C18 111.69(9) . . ?
C20 Ir C18 64.44(9) . . ?
C1A Ir C19 148.4(2) . . ?
C1B Ir C19 149.6(2) . . ?
C16 Ir C19 64.19(9) . . ?
C17 Ir C19 64.19(10) . . ?
N4A Ir C19 134.39(17) . . ?
N4B Ir C19 133.77(18) . . ?
N5 Ir C19 94.17(9) . . ?
C20 Ir C19 38.09(10) . . ?
C18 Ir C19 38.09(10) . . ?
N1A C1A C2A 102.1(5) . . ?
N1A C1A Ir 140.7(5) . . ?
C2A C1A Ir 117.1(4) . . ?
N3A C2A C1A 107.9(5) . . ?
N3A C2A C3A 133.7(5) . . ?
C1A C2A C3A 118.3(5) . . ?
N4A C3A C4A 121.4(6) . . ?
N4A C3A C2A 111.2(5) . . ?
C4A C3A C2A 127.2(6) . . ?
C5A C4A C3A 117.2(7) . . ?
C5A C4A H4A 121.4 . . ?
C3A C4A H4A 121.4 . . ?
C6A C5A C4A 121.1(6) . . ?
C6A C5A H5A 119.5 . . ?
C4A C5A H5A 119.5 . . ?
C5A C6A C7A 118.5(5) . . ?
C5A C6A H6A 120.8 . . ?
C7A C6A H6A 120.8 . . ?
N4A C7A C6A 122.7(5) . . ?
N4A C7A H7A 118.7 . . ?
C6A C7A H7A 118.7 . . ?
C7A N4A C3A 119.1(5) . . ?
C7A N4A Ir 124.7(4) . . ?
C3A N4A Ir 116.1(4) . . ?
N2A N1A C1A 114.7(5) . . ?
N2A N1A C8A 117.0(4) . . ?
C1A N1A C8A 128.4(5) . . ?
N3A N2A N1A 103.9(4) . . ?
N2A N3A C2A 111.4(4) . . ?
N2A N3A C9A 119.6(5) . . ?
C2A N3A C9A 128.9(5) . . ?
N1B C1B C2B 102.2(6) . . ?
N1B C1B Ir 140.5(5) . . ?
C2B C1B Ir 117.3(5) . . ?
N3B C2B C1B 108.4(6) . . ?
N3B C2B C3B 133.1(6) . . ?
C1B C2B C3B 118.4(6) . . ?
N4B C3B C2B 112.1(6) . . ?
N4B C3B C4B 119.6(7) . . ?
C2B C3B C4B 128.2(7) . . ?
C5B C4B C3B 118.7(7) . . ?
C5B C4B H4B 120.7 . . ?
C3B C4B H4B 120.7 . . ?
C4B C5B C6B 121.8(6) . . ?
C4B C5B H5B 119.1 . . ?
C6B C5B H5B 119.1 . . ?
C5B C6B C7B 116.4(6) . . ?
C5B C6B H6B 121.8 . . ?
C7B C6B H6B 121.8 . . ?
N4B C7B C6B 123.9(6) . . ?
N4B C7B H7B 118.1 . . ?
C6B C7B H7B 118.1 . . ?
C7B N4B C3B 119.7(6) . . ?
C7B N4B Ir 124.7(5) . . ?
C3B N4B Ir 115.5(5) . . ?
N2B N1B C1B 113.8(6) . . ?
N2B N1B C8B 117.7(6) . . ?
C1B N1B C8B 128.4(6) . . ?
N1B C8B H8B1 109.5 . . ?
N1B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
N1B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
N3B N2B N1B 104.2(6) . . ?
N2B N3B C2B 111.4(6) . . ?
N2B N3B C9B 119.1(6) . . ?
C2B N3B C9B 129.5(6) . . ?
N3B C9B H9B1 109.5 . . ?
N3B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
N3B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C10 N5 Ir 119.63(15) . . ?
C10 N5 H1N5 107.4 . . ?
Ir N5 H1N5 107.4 . . ?
C10 N5 H2N5 107.4 . . ?
Ir N5 H2N5 107.4 . . ?
H1N5 N5 H2N5 106.9 . . ?
C11 C10 C15 120.2(3) . . ?
C11 C10 N5 120.4(3) . . ?
C15 C10 N5 119.3(2) . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 121.1(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C14 119.0(3) . . ?
C10 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C20 108.2(2) . . ?
C17 C16 C21 125.6(2) . . ?
C20 C16 C21 126.1(2) . . ?
C17 C16 Ir 70.58(14) . . ?
C20 C16 Ir 72.02(14) . . ?
C21 C16 Ir 125.80(17) . . ?
C16 C17 C18 108.3(2) . . ?
C16 C17 C22 125.1(2) . . ?
C18 C17 C22 126.6(2) . . ?
C16 C17 Ir 70.53(14) . . ?
C18 C17 Ir 72.10(14) . . ?
C22 C17 Ir 125.18(17) . . ?
C19 C18 C17 106.9(2) . . ?
C19 C18 C23 126.2(2) . . ?
C17 C18 C23 126.2(2) . . ?
C19 C18 Ir 71.23(15) . . ?
C17 C18 Ir 69.06(14) . . ?
C23 C18 Ir 131.50(18) . . ?
C20 C19 C18 109.2(2) . . ?
C20 C19 C24 125.1(3) . . ?
C18 C19 C24 125.7(3) . . ?
C20 C19 Ir 70.50(14) . . ?
C18 C19 Ir 70.68(14) . . ?
C24 C19 Ir 125.32(17) . . ?
C19 C20 C16 107.4(2) . . ?
C19 C20 C25 125.9(2) . . ?
C16 C20 C25 126.2(2) . . ?
C19 C20 Ir 71.42(14) . . ?
C16 C20 Ir 69.28(14) . . ?
C25 C20 Ir 131.05(18) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 S1 O2 114.60(19) . . ?
O3 S1 O1 114.2(2) . . ?
O2 S1 O1 114.6(2) . . ?
O3 S1 C26 104.53(18) . . ?
O2 S1 C26 103.58(15) . . ?
O1 S1 C26 103.34(15) . . ?
F3 C26 F1 108.9(3) . . ?
F3 C26 F2 107.0(3) . . ?
F1 C26 F2 107.1(3) . . ?
F3 C26 S1 110.8(2) . . ?
F1 C26 S1 112.7(2) . . ?
F2 C26 S1 110.1(3) . . ?
O5 S2 O4 115.1(2) . . ?
O5 S2 O6 116.9(2) . . ?
O4 S2 O6 112.93(17) . . ?
O5 S2 C27B 95.7(3) . . ?
O4 S2 C27B 107.3(3) . . ?
O6 S2 C27B 106.5(3) . . ?
O5 S2 C27A 108.7(2) . . ?
O4 S2 C27A 99.0(2) . . ?
O6 S2 C27A 101.58(19) . . ?
F6A C27A F4A 107.0(4) . . ?
F6A C27A F5A 108.1(4) . . ?
F4A C27A F5A 106.8(4) . . ?
F6A C27A S2 111.0(4) . . ?
F4A C27A S2 111.8(4) . . ?
F5A C27A S2 112.0(5) . . ?
F4B C27B F6B 109.2(5) . . ?
F4B C27B F5B 108.0(5) . . ?
F6B C27B F5B 107.9(5) . . ?
F4B C27B S2 110.6(6) . . ?
F6B C27B S2 112.1(6) . . ?
F5B C27B S2 108.9(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
C16 Ir C1A N1A 62.6(7) . . . . ?
C17 Ir C1A N1A 97.6(7) . . . . ?
N4A Ir C1A N1A -172.7(8) . . . . ?
N5 Ir C1A N1A -88.0(7) . . . . ?
C20 Ir C1A N1A 24.8(8) . . . . ?
C18 Ir C1A N1A 100.9(8) . . . . ?
C19 Ir C1A N1A 9.0(10) . . . . ?
C1B Ir C1A C2A -2.0(5) . . . . ?
C16 Ir C1A C2A -121.5(5) . . . . ?
C17 Ir C1A C2A -86.6(5) . . . . ?
N4A Ir C1A C2A 3.1(5) . . . . ?
N5 Ir C1A C2A 87.8(5) . . . . ?
C20 Ir C1A C2A -159.4(5) . . . . ?
C18 Ir C1A C2A -83.3(7) . . . . ?
C19 Ir C1A C2A -175.2(4) . . . . ?
N1A C1A C2A N3A -1.3(7) . . . . ?
Ir C1A C2A N3A -178.6(4) . . . . ?
N1A C1A C2A C3A 174.6(6) . . . . ?
Ir C1A C2A C3A -2.7(9) . . . . ?
N3A C2A C3A N4A 174.4(7) . . . . ?
C1A C2A C3A N4A -0.3(9) . . . . ?
N3A C2A C3A C4A -1.3(13) . . . . ?
C1A C2A C3A C4A -176.0(7) . . . . ?
N4A C3A C4A C5A 0.9(10) . . . . ?
C2A C3A C4A C5A 176.3(6) . . . . ?
C3A C4A C5A C6A -1.0(10) . . . . ?
C4A C5A C6A C7A 1.1(9) . . . . ?
C5A C6A C7A N4A -1.0(9) . . . . ?
C6A C7A N4A C3A 0.9(9) . . . . ?
C6A C7A N4A Ir -178.8(4) . . . . ?
C4A C3A N4A C7A -0.9(9) . . . . ?
C2A C3A N4A C7A -176.9(6) . . . . ?
C4A C3A N4A Ir 178.9(5) . . . . ?
C2A C3A N4A Ir 2.9(7) . . . . ?
C1A Ir N4A C7A 176.4(6) . . . . ?
C16 Ir N4A C7A -92.0(5) . . . . ?
C17 Ir N4A C7A -64.3(5) . . . . ?
N5 Ir N4A C7A 85.8(5) . . . . ?
C20 Ir N4A C7A -62.2(8) . . . . ?
C18 Ir N4A C7A -25.3(5) . . . . ?
C19 Ir N4A C7A -4.9(7) . . . . ?
C1A Ir N4A C3A -3.3(4) . . . . ?
C16 Ir N4A C3A 88.3(4) . . . . ?
C17 Ir N4A C3A 115.9(4) . . . . ?
N5 Ir N4A C3A -93.9(4) . . . . ?
C20 Ir N4A C3A 118.1(5) . . . . ?
C18 Ir N4A C3A 155.0(4) . . . . ?
C19 Ir N4A C3A 175.4(3) . . . . ?
C2A C1A N1A N2A 1.7(7) . . . . ?
Ir C1A N1A N2A 177.9(6) . . . . ?
C2A C1A N1A C8A -177.6(5) . . . . ?
Ir C1A N1A C8A -1.4(11) . . . . ?
C1A N1A N2A N3A -1.4(6) . . . . ?
C8A N1A N2A N3A 178.0(4) . . . . ?
N1A N2A N3A C2A 0.4(6) . . . . ?
N1A N2A N3A C9A 177.3(4) . . . . ?
C1A C2A N3A N2A 0.6(7) . . . . ?
C3A C2A N3A N2A -174.4(7) . . . . ?
C1A C2A N3A C9A -175.9(5) . . . . ?
C3A C2A N3A C9A 9.0(12) . . . . ?
C16 Ir C1B N1B -95.5(8) . . . . ?
C17 Ir C1B N1B -60.0(8) . . . . ?
N4B Ir C1B N1B 175.3(8) . . . . ?
N5 Ir C1B N1B 91.5(8) . . . . ?
C20 Ir C1B N1B -100.9(9) . . . . ?
C18 Ir C1B N1B -22.0(8) . . . . ?
C19 Ir C1B N1B -6.0(11) . . . . ?
C16 Ir C1B C2B 88.0(6) . . . . ?
C17 Ir C1B C2B 123.4(5) . . . . ?
N4B Ir C1B C2B -1.2(5) . . . . ?
N5 Ir C1B C2B -85.0(5) . . . . ?
C20 Ir C1B C2B 82.6(8) . . . . ?
C18 Ir C1B C2B 161.5(5) . . . . ?
C19 Ir C1B C2B 177.5(4) . . . . ?
N1B C1B C2B N3B 0.6(7) . . . . ?
Ir C1B C2B N3B 178.3(4) . . . . ?
N1B C1B C2B C3B -175.8(6) . . . . ?
Ir C1B C2B C3B 1.9(9) . . . . ?
N3B C2B C3B N4B -176.8(7) . . . . ?
C1B C2B C3B N4B -1.4(9) . . . . ?
N3B C2B C3B C4B -0.7(13) . . . . ?
C1B C2B C3B C4B 174.7(6) . . . . ?
N4B C3B C4B C5B -1.1(10) . . . . ?
C2B C3B C4B C5B -176.9(7) . . . . ?
C3B C4B C5B C6B -1.5(10) . . . . ?
C4B C5B C6B C7B 2.7(9) . . . . ?
C5B C6B C7B N4B -1.3(9) . . . . ?
C6B C7B N4B C3B -1.2(10) . . . . ?
C6B C7B N4B Ir 177.1(5) . . . . ?
C2B C3B N4B C7B 178.9(6) . . . . ?
C4B C3B N4B C7B 2.4(9) . . . . ?
C2B C3B N4B Ir 0.4(7) . . . . ?
C4B C3B N4B Ir -176.1(5) . . . . ?
C1B Ir N4B C7B -178.0(6) . . . . ?
C16 Ir N4B C7B 62.6(5) . . . . ?
C17 Ir N4B C7B 89.9(5) . . . . ?
N5 Ir N4B C7B -87.0(5) . . . . ?
C20 Ir N4B C7B 23.7(5) . . . . ?
C18 Ir N4B C7B 58.6(8) . . . . ?
C19 Ir N4B C7B 3.0(7) . . . . ?
C1B Ir N4B C3B 0.4(5) . . . . ?
C16 Ir N4B C3B -119.0(4) . . . . ?
C17 Ir N4B C3B -91.7(4) . . . . ?
N5 Ir N4B C3B 91.4(4) . . . . ?
C20 Ir N4B C3B -157.9(4) . . . . ?
C18 Ir N4B C3B -123.0(5) . . . . ?
C19 Ir N4B C3B -178.6(3) . . . . ?
C2B C1B N1B N2B -0.1(8) . . . . ?
Ir C1B N1B N2B -176.9(6) . . . . ?
C2B C1B N1B C8B 176.1(6) . . . . ?
Ir C1B N1B C8B -0.7(11) . . . . ?
C1B N1B N2B N3B -0.5(8) . . . . ?
C8B N1B N2B N3B -177.1(5) . . . . ?
N1B N2B N3B C2B 0.9(8) . . . . ?
N1B N2B N3B C9B -176.5(6) . . . . ?
C1B C2B N3B N2B -1.0(8) . . . . ?
C3B C2B N3B N2B 174.7(8) . . . . ?
C1B C2B N3B C9B 176.0(6) . . . . ?
C3B C2B N3B C9B -8.2(13) . . . . ?
C1A Ir N5 C10 -35.9(3) . . . . ?
C1B Ir N5 C10 25.7(3) . . . . ?
C16 Ir N5 C10 -142.3(2) . . . . ?
C17 Ir N5 C10 134.3(2) . . . . ?
N4A Ir N5 C10 41.3(2) . . . . ?
N4B Ir N5 C10 -50.9(2) . . . . ?
C20 Ir N5 C10 -149.46(18) . . . . ?
C18 Ir N5 C10 140.61(18) . . . . ?
C19 Ir N5 C10 175.50(19) . . . . ?
Ir N5 C10 C11 86.6(3) . . . . ?
Ir N5 C10 C15 -89.9(3) . . . . ?
C15 C10 C11 C12 2.0(5) . . . . ?
N5 C10 C11 C12 -174.4(3) . . . . ?
C10 C11 C12 C13 -1.0(6) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
C12 C13 C14 C15 1.4(7) . . . . ?
C11 C10 C15 C14 -1.3(5) . . . . ?
N5 C10 C15 C14 175.2(3) . . . . ?
C13 C14 C15 C10 -0.4(6) . . . . ?
C1A Ir C16 C17 127.8(2) . . . . ?
C1B Ir C16 C17 65.6(3) . . . . ?
N4A Ir C16 C17 47.4(2) . . . . ?
N4B Ir C16 C17 143.6(2) . . . . ?
N5 Ir C16 C17 -128.30(19) . . . . ?
C20 Ir C16 C17 -117.6(2) . . . . ?
C18 Ir C16 C17 -37.83(14) . . . . ?
C19 Ir C16 C17 -80.18(16) . . . . ?
C1A Ir C16 C20 -114.7(2) . . . . ?
C1B Ir C16 C20 -176.8(3) . . . . ?
C17 Ir C16 C20 117.6(2) . . . . ?
N4A Ir C16 C20 164.9(2) . . . . ?
N4B Ir C16 C20 -98.8(2) . . . . ?
N5 Ir C16 C20 -10.7(2) . . . . ?
C18 Ir C16 C20 79.74(15) . . . . ?
C19 Ir C16 C20 37.38(15) . . . . ?
C1A Ir C16 C21 7.3(3) . . . . ?
C1B Ir C16 C21 -54.9(3) . . . . ?
C17 Ir C16 C21 -120.5(3) . . . . ?
N4A Ir C16 C21 -73.1(3) . . . . ?
N4B Ir C16 C21 23.1(3) . . . . ?
N5 Ir C16 C21 111.2(2) . . . . ?
C20 Ir C16 C21 121.9(3) . . . . ?
C18 Ir C16 C21 -158.3(3) . . . . ?
C19 Ir C16 C21 159.3(3) . . . . ?
C20 C16 C17 C18 0.0(3) . . . . ?
C21 C16 C17 C18 -176.7(2) . . . . ?
Ir C16 C17 C18 62.60(17) . . . . ?
C20 C16 C17 C22 177.5(2) . . . . ?
C21 C16 C17 C22 0.8(4) . . . . ?
Ir C16 C17 C22 -119.9(2) . . . . ?
C20 C16 C17 Ir -62.58(17) . . . . ?
C21 C16 C17 Ir 120.7(2) . . . . ?
C1A Ir C17 C16 -64.3(3) . . . . ?
C1B Ir C17 C16 -126.9(3) . . . . ?
N4A Ir C17 C16 -143.0(2) . . . . ?
N4B Ir C17 C16 -46.6(3) . . . . ?
N5 Ir C17 C16 127.03(18) . . . . ?
C20 Ir C17 C16 37.78(14) . . . . ?
C18 Ir C17 C16 117.6(2) . . . . ?
C19 Ir C17 C16 80.16(16) . . . . ?
C1A Ir C17 C18 178.0(2) . . . . ?
C1B Ir C17 C18 115.4(3) . . . . ?
C16 Ir C17 C18 -117.6(2) . . . . ?
N4A Ir C17 C18 99.4(2) . . . . ?
N4B Ir C17 C18 -164.3(2) . . . . ?
N5 Ir C17 C18 9.4(3) . . . . ?
C20 Ir C17 C18 -79.87(15) . . . . ?
C19 Ir C17 C18 -37.49(15) . . . . ?
C1A Ir C17 C22 55.5(3) . . . . ?
C1B Ir C17 C22 -7.1(3) . . . . ?
C16 Ir C17 C22 119.8(3) . . . . ?
N4A Ir C17 C22 -23.2(3) . . . . ?
N4B Ir C17 C22 73.2(3) . . . . ?
N5 Ir C17 C22 -113.2(2) . . . . ?
C20 Ir C17 C22 157.6(3) . . . . ?
C18 Ir C17 C22 -122.6(3) . . . . ?
C19 Ir C17 C22 -160.1(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C22 C17 C18 C19 -177.5(2) . . . . ?
Ir C17 C18 C19 61.54(17) . . . . ?
C16 C17 C18 C23 171.6(2) . . . . ?
C22 C17 C18 C23 -5.9(4) . . . . ?
Ir C17 C18 C23 -126.8(3) . . . . ?
C16 C17 C18 Ir -61.60(17) . . . . ?
C22 C17 C18 Ir 121.0(2) . . . . ?
C1A Ir C18 C19 -122.0(5) . . . . ?
C1B Ir C18 C19 166.9(3) . . . . ?
C16 Ir C18 C19 -79.48(16) . . . . ?
C17 Ir C18 C19 -117.3(2) . . . . ?
N4A Ir C18 C19 156.1(2) . . . . ?
N4B Ir C18 C19 -75.2(5) . . . . ?
N5 Ir C18 C19 67.64(16) . . . . ?
C20 Ir C18 C19 -36.48(15) . . . . ?
C1A Ir C18 C17 -4.7(6) . . . . ?
C1B Ir C18 C17 -75.7(3) . . . . ?
C16 Ir C18 C17 37.87(14) . . . . ?
N4A Ir C18 C17 -86.5(2) . . . . ?
N4B Ir C18 C17 42.2(6) . . . . ?
N5 Ir C18 C17 -175.01(13) . . . . ?
C20 Ir C18 C17 80.87(16) . . . . ?
C19 Ir C18 C17 117.3(2) . . . . ?
C1A Ir C18 C23 115.8(6) . . . . ?
C1B Ir C18 C23 44.7(3) . . . . ?
C16 Ir C18 C23 158.3(3) . . . . ?
C17 Ir C18 C23 120.4(3) . . . . ?
N4A Ir C18 C23 33.9(3) . . . . ?
N4B Ir C18 C23 162.6(5) . . . . ?
N5 Ir C18 C23 -54.6(3) . . . . ?
C20 Ir C18 C23 -158.7(3) . . . . ?
C19 Ir C18 C23 -122.2(3) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C23 C18 C19 C20 -171.6(2) . . . . ?
Ir C18 C19 C20 60.21(17) . . . . ?
C17 C18 C19 C24 179.7(2) . . . . ?
C23 C18 C19 C24 8.0(4) . . . . ?
Ir C18 C19 C24 -120.2(2) . . . . ?
C17 C18 C19 Ir -60.13(16) . . . . ?
C23 C18 C19 Ir 128.2(3) . . . . ?
C1A Ir C19 C20 24.2(4) . . . . ?
C1B Ir C19 C20 -143.9(4) . . . . ?
C16 Ir C19 C20 -37.98(15) . . . . ?
C17 Ir C19 C20 -81.38(16) . . . . ?
N4A Ir C19 C20 -153.5(3) . . . . ?
N4B Ir C19 C20 34.4(3) . . . . ?
N5 Ir C19 C20 119.89(16) . . . . ?
C18 Ir C19 C20 -119.6(2) . . . . ?
C1A Ir C19 C18 143.9(4) . . . . ?
C1B Ir C19 C18 -24.3(4) . . . . ?
C16 Ir C19 C18 81.63(16) . . . . ?
C17 Ir C19 C18 38.22(15) . . . . ?
N4A Ir C19 C18 -33.9(3) . . . . ?
N4B Ir C19 C18 154.0(2) . . . . ?
N5 Ir C19 C18 -120.50(15) . . . . ?
C20 Ir C19 C18 119.6(2) . . . . ?
C1A Ir C19 C24 -95.6(4) . . . . ?
C1B Ir C19 C24 96.3(5) . . . . ?
C16 Ir C19 C24 -157.8(3) . . . . ?
C17 Ir C19 C24 158.8(3) . . . . ?
N4A Ir C19 C24 86.7(3) . . . . ?
N4B Ir C19 C24 -85.4(3) . . . . ?
N5 Ir C19 C24 0.1(3) . . . . ?
C20 Ir C19 C24 -119.8(3) . . . . ?
C18 Ir C19 C24 120.6(3) . . . . ?
C18 C19 C20 C16 -0.1(3) . . . . ?
C24 C19 C20 C16 -179.7(2) . . . . ?
Ir C19 C20 C16 60.25(17) . . . . ?
C18 C19 C20 C25 171.9(2) . . . . ?
C24 C19 C20 C25 -7.7(4) . . . . ?
Ir C19 C20 C25 -127.7(3) . . . . ?
C18 C19 C20 Ir -60.32(17) . . . . ?
C24 C19 C20 Ir 120.1(2) . . . . ?
C17 C16 C20 C19 0.0(3) . . . . ?
C21 C16 C20 C19 176.7(2) . . . . ?
Ir C16 C20 C19 -61.63(17) . . . . ?
C17 C16 C20 C25 -172.0(2) . . . . ?
C21 C16 C20 C25 4.8(4) . . . . ?
Ir C16 C20 C25 126.4(3) . . . . ?
C17 C16 C20 Ir 61.66(17) . . . . ?
C21 C16 C20 Ir -121.6(2) . . . . ?
C1A Ir C20 C19 -166.6(2) . . . . ?
C1B Ir C20 C19 125.2(6) . . . . ?
C16 Ir C20 C19 117.6(2) . . . . ?
C17 Ir C20 C19 79.66(17) . . . . ?
N4A Ir C20 C19 77.3(5) . . . . ?
N4B Ir C20 C19 -155.5(2) . . . . ?
N5 Ir C20 C19 -68.17(17) . . . . ?
C18 Ir C20 C19 36.48(15) . . . . ?
C1A Ir C20 C16 75.8(2) . . . . ?
C1B Ir C20 C16 7.5(6) . . . . ?
C17 Ir C20 C16 -37.96(14) . . . . ?
N4A Ir C20 C16 -40.3(5) . . . . ?
N4B Ir C20 C16 86.8(2) . . . . ?
N5 Ir C20 C16 174.21(14) . . . . ?
C18 Ir C20 C16 -81.14(16) . . . . ?
C19 Ir C20 C16 -117.6(2) . . . . ?
C1A Ir C20 C25 -44.8(3) . . . . ?
C1B Ir C20 C25 -113.0(6) . . . . ?
C16 Ir C20 C25 -120.5(3) . . . . ?
C17 Ir C20 C25 -158.5(3) . . . . ?
N4A Ir C20 C25 -160.8(5) . . . . ?
N4B Ir C20 C25 -33.7(3) . . . . ?
N5 Ir C20 C25 53.7(3) . . . . ?
C18 Ir C20 C25 158.3(3) . . . . ?
C19 Ir C20 C25 121.8(3) . . . . ?
O3 S1 C26 F3 65.1(3) . . . . ?
O2 S1 C26 F3 -55.3(3) . . . . ?
O1 S1 C26 F3 -175.1(3) . . . . ?
O3 S1 C26 F1 -57.3(3) . . . . ?
O2 S1 C26 F1 -177.6(3) . . . . ?
O1 S1 C26 F1 62.5(3) . . . . ?
O3 S1 C26 F2 -176.8(3) . . . . ?
O2 S1 C26 F2 62.9(3) . . . . ?
O1 S1 C26 F2 -56.9(3) . . . . ?
O5 S2 C27A F6A 166.3(4) . . . . ?
O4 S2 C27A F6A 45.8(4) . . . . ?
O6 S2 C27A F6A -70.0(4) . . . . ?
O5 S2 C27A F4A -74.3(4) . . . . ?
O4 S2 C27A F4A 165.2(3) . . . . ?
O6 S2 C27A F4A 49.4(4) . . . . ?
O5 S2 C27A F5A 45.4(4) . . . . ?
O4 S2 C27A F5A -75.1(4) . . . . ?
O6 S2 C27A F5A 169.2(4) . . . . ?
O5 S2 C27B F4B -48.0(8) . . . . ?
O4 S2 C27B F4B -166.5(8) . . . . ?
O6 S2 C27B F4B 72.2(7) . . . . ?
O5 S2 C27B F6B -170.1(6) . . . . ?
O4 S2 C27B F6B 71.3(7) . . . . ?
O6 S2 C27B F6B -49.9(7) . . . . ?
O5 S2 C27B F5B 70.5(7) . . . . ?
O4 S2 C27B F5B -48.1(8) . . . . ?
O6 S2 C27B F5B -169.3(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H1N5 O1 0.92 2.00 2.899(4) 163.9 2_666
N5 H2N5 O2 0.92 1.98 2.890(3) 171.1 1_654

_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.464
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.139

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
