# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_qq
_database_code_depnum_ccdc_archive 'CCDC 1832334'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2019-02-11 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            'C43 H24 F6 Ir N5 S2'
_chemical_formula_weight         980.99

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'
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'

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

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

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

_cell_length_a                   8.4135(5)
_cell_length_b                   22.5714(13)
_cell_length_c                   19.5667(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.3680(10)
_cell_angle_gamma                90
_cell_volume                     3699.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5621
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    3.793
_shelx_estimated_absorpt_T_min   0.439
_shelx_estimated_absorpt_T_max   0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5871
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20702
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.381
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_full        25.004
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6512
_reflns_number_gt                4507
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0371P)²+3.3395P] 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         6512
_refine_ls_number_parameters     514
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.096
_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
C1 C 1.1884(15) 0.0552(5) 1.0716(7) 0.098(4) Uani 1 1 d . . . . .
C2 C 1.0423(10) 0.0904(3) 1.0765(4) 0.063(2) Uani 1 1 d . . . . .
C3 C 0.9401(12) 0.0715(4) 1.1228(5) 0.088(3) Uani 1 1 d . . . . .
H3 H 0.963368 0.038380 1.150243 0.106 Uiso 1 1 calc R U . . .
C4 C 0.8057(12) 0.1025(4) 1.1270(4) 0.083(3) Uani 1 1 d . . . . .
H4 H 0.734498 0.089576 1.157378 0.100 Uiso 1 1 calc DR U . . .
C5 C 0.7662(8) 0.1540(3) 1.0876(4) 0.0475(18) Uani 1 1 d . . . . .
C6 C 0.8693(9) 0.1717(3) 1.0391(4) 0.0496(19) Uani 1 1 d . . . . .
C7 C 1.0086(9) 0.1388(3) 1.0347(4) 0.057(2) Uani 1 1 d . . . . .
H7 H 1.079473 0.149768 1.003247 0.068 Uiso 1 1 calc R U . . .
C8 C 0.6207(8) 0.1896(3) 1.0878(4) 0.0483(18) Uani 1 1 d . . . . .
C9 C 0.5020(9) 0.1896(4) 1.1348(4) 0.058(2) Uani 1 1 d . . . . .
C10 C 0.5030(11) 0.1605(4) 1.1985(5) 0.090(3) Uani 1 1 d . . . . .
H10 H 0.594223 0.139106 1.213526 0.108 Uiso 1 1 calc DR U . . .
C11 C 0.3846(13) 0.1609(6) 1.2389(6) 0.118(4) Uani 1 1 d . . . . .
H11 H 0.391694 0.139356 1.279612 0.141 Uiso 1 1 calc R U . . .
C12 C 0.2512(13) 0.1942(6) 1.2190(6) 0.108(4) Uani 1 1 d . . . . .
H12 H 0.166204 0.193835 1.246155 0.130 Uiso 1 1 calc R U . . .
C13 C 0.2397(10) 0.2272(5) 1.1614(5) 0.094(3) Uani 1 1 d . . . . .
H13 H 0.149217 0.250009 1.149561 0.113 Uiso 1 1 calc R U . . .
C14 C 0.3662(9) 0.2267(4) 1.1196(4) 0.070(2) Uani 1 1 d . . . . .
C15 C 0.4709(9) 0.2624(4) 1.0260(4) 0.074(2) Uani 1 1 d . . . . .
H15 H 0.462178 0.287567 0.988207 0.088 Uiso 1 1 calc R U . . .
C16 C 0.3917(13) 0.0629(5) 0.8564(7) 0.091(3) Uani 1 1 d . . . . .
C17 C 0.5375(10) 0.1002(4) 0.8523(5) 0.066(2) Uani 1 1 d . . . . .
C18 C 0.6342(13) 0.0915(4) 0.8014(5) 0.106(4) Uani 1 1 d . . . . .
H18 H 0.606753 0.064777 0.766055 0.127 Uiso 1 1 calc R U . . .
C19 C 0.7698(12) 0.1224(4) 0.8038(5) 0.099(4) Uani 1 1 d . . . . .
H19 H 0.840050 0.113443 0.771272 0.119 Uiso 1 1 calc DR U . . .
C20 C 0.8153(9) 0.1673(3) 0.8511(4) 0.0513(19) Uani 1 1 d . . . . .
C21 C 0.7156(8) 0.1758(3) 0.9045(3) 0.0440(17) Uani 1 1 d . . . . .
C22 C 0.5763(8) 0.1417(3) 0.9045(4) 0.055(2) Uani 1 1 d . . . . .
H22 H 0.509365 0.146709 0.939259 0.067 Uiso 1 1 calc R U . . .
C23 C 0.9593(8) 0.2045(3) 0.8563(4) 0.0470(17) Uani 1 1 d . . . . .
C24 C 1.0792(9) 0.2087(3) 0.8104(4) 0.0499(18) Uani 1 1 d . . . . .
C25 C 1.0786(11) 0.1857(4) 0.7436(5) 0.086(3) Uani 1 1 d . . . . .
H25 H 0.986163 0.166906 0.725011 0.103 Uiso 1 1 calc DR U . . .
C26 C 1.1985(13) 0.1889(5) 0.7055(5) 0.099(3) Uani 1 1 d . . . . .
H26 H 1.193986 0.169420 0.663457 0.119 Uiso 1 1 calc R U . . .
C27 C 1.3315(11) 0.2215(5) 0.7287(5) 0.088(3) Uani 1 1 d . . . . .
H27 H 1.416165 0.224476 0.701577 0.105 Uiso 1 1 calc R U . . .
C28 C 1.3405(11) 0.2487(4) 0.7894(5) 0.084(3) Uani 1 1 d . . . . .
H28 H 1.430528 0.270816 0.804200 0.100 Uiso 1 1 calc R U . . .
C29 C 1.2138(9) 0.2440(3) 0.8310(4) 0.057(2) Uani 1 1 d . . . . .
C30 C 1.1082(9) 0.2697(3) 0.9287(4) 0.061(2) Uani 1 1 d . . . . .
H30 H 1.114728 0.291613 0.969137 0.074 Uiso 1 1 calc R U . . .
C31 C 0.6520(12) 0.4620(4) 0.9245(5) 0.071(2) Uani 1 1 d . . . . .
C32 C 0.5679(14) 0.4448(4) 0.8640(5) 0.101(4) Uani 1 1 d . . . . .
H32 H 0.570959 0.405944 0.848511 0.121 Uiso 1 1 calc R U . . .
C33 C 0.4787(14) 0.4877(5) 0.8269(6) 0.117(4) Uani 1 1 d . . . . .
H33 H 0.420121 0.477843 0.785838 0.140 Uiso 1 1 calc R U . . .
C34 C 0.4772(15) 0.5445(5) 0.8512(7) 0.115(4) Uani 1 1 d . . . . .
H34 H 0.415674 0.572302 0.825546 0.138 Uiso 1 1 calc R U . . .
C35 C 0.5593(13) 0.5631(4) 0.9101(6) 0.091(3) Uani 1 1 d . . . . .
H35 H 0.557142 0.602305 0.924482 0.109 Uiso 1 1 calc R U . . .
C36 C 0.6481(13) 0.5195(4) 0.9482(6) 0.084(3) Uani 1 1 d . . . . .
C37 C 0.7482(12) 0.5242(4) 1.0096(5) 0.073(3) Uani 1 1 d . . . . .
C38 C 0.7868(17) 0.5711(5) 1.0528(7) 0.116(4) Uani 1 1 d . . . . .
H38 H 0.739680 0.607940 1.043928 0.139 Uiso 1 1 calc R U . . .
C39 C 0.8958(17) 0.5634(5) 1.1095(7) 0.115(4) Uani 1 1 d . . . . .
H39 H 0.926350 0.595596 1.137271 0.138 Uiso 1 1 calc R U . . .
C40 C 0.9588(15) 0.5090(5) 1.1248(6) 0.111(4) Uani 1 1 d . . . . .
H40 H 1.028484 0.504346 1.164186 0.133 Uiso 1 1 calc R U . . .
C41 C 0.9209(12) 0.4592(4) 1.0822(5) 0.080(3) Uani 1 1 d . . . . .
H41 H 0.967218 0.422398 1.091812 0.097 Uiso 1 1 calc R U . . .
C42 C 0.8130(11) 0.4678(4) 1.0263(5) 0.067(2) Uani 1 1 d . . . . .
C43 C 0.7714(8) 0.3676(3) 0.9760(4) 0.0504(18) Uani 1 1 d . . . . .
F1 F 1.1708(8) 0.0065(3) 1.0420(6) 0.193(5) Uani 1 1 d . . . . .
F2 F 1.2657(9) 0.0427(4) 1.1333(5) 0.176(4) Uani 1 1 d . . . . .
F3 F 1.3054(8) 0.0849(3) 1.0442(4) 0.140(3) Uani 1 1 d . . . . .
F4 F 0.4135(7) 0.0208(3) 0.9004(4) 0.137(3) Uani 1 1 d . . . . .
F5 F 0.2697(7) 0.0915(3) 0.8748(5) 0.148(3) Uani 1 1 d . . . . .
F6 F 0.3499(11) 0.0356(5) 0.7993(4) 0.219(5) Uani 1 1 d . . . . .
Ir1 Ir 0.79009(3) 0.23699(2) 0.97514(2) 0.04169(11) Uani 1 1 d . . . . .
N1 N 0.6061(7) 0.2289(2) 1.0350(3) 0.0471(14) Uani 1 1 d . . . . .
N2 N 0.9739(6) 0.2365(2) 0.9144(3) 0.0435(13) Uani 1 1 d . . . . .
N3 N 0.7530(8) 0.4278(3) 0.9762(3) 0.0651(19) Uani 1 1 d . . . . .
N5 N 0.3542(8) 0.2631(3) 1.0639(4) 0.084(2) Uani 1 1 d . . . . .
N6 N 1.2274(8) 0.2738(3) 0.8918(4) 0.075(2) Uani 1 1 d . . . . .
S1 S 0.8701(2) 0.32721(8) 1.04068(10) 0.0535(5) Uani 1 1 d . . . . .
S2 S 0.6921(2) 0.32376(8) 0.91063(10) 0.0555(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
C1 F1 1.245(13) . ?
C1 F3 1.344(12) . ?
C1 F2 1.347(13) . ?
C1 C2 1.474(12) . ?
C2 C3 1.374(11) . ?
C2 C7 1.379(10) . ?
C3 C4 1.339(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.417(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(9) . ?
C5 C8 1.465(9) . ?
C6 C7 1.396(9) . ?
C6 Ir1 2.007(7) . ?
C7 H7 0.9300 . ?
C8 N1 1.359(8) . ?
C8 C9 1.419(9) . ?
C9 C10 1.409(11) . ?
C9 C14 1.426(11) . ?
C10 C11 1.329(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.347(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.401(11) . ?
C13 H13 0.9300 . ?
C14 N5 1.360(10) . ?
C15 N5 1.285(10) . ?
C15 N1 1.363(9) . ?
C15 H15 0.9300 . ?
C16 F4 1.284(12) . ?
C16 F5 1.292(12) . ?
C16 F6 1.295(13) . ?
C16 C17 1.497(12) . ?
C17 C18 1.358(12) . ?
C17 C22 1.401(10) . ?
C18 C19 1.336(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.400(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.414(9) . ?
C20 C23 1.471(9) . ?
C21 C22 1.401(9) . ?
C21 Ir1 2.012(7) . ?
C22 H22 0.9300 . ?
C23 N2 1.343(8) . ?
C23 C24 1.414(9) . ?
C24 C25 1.406(10) . ?
C24 C29 1.412(10) . ?
C25 C26 1.311(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.334(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.404(11) . ?
C28 H28 0.9300 . ?
C29 N6 1.362(10) . ?
C30 N6 1.293(9) . ?
C30 N2 1.362(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.377(13) . ?
C31 C36 1.380(12) . ?
C31 N3 1.477(11) . ?
C32 C33 1.387(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.369(15) . ?
C33 H33 0.9300 . ?
C34 C35 1.352(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.407(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.405(13) . ?
C37 C38 1.374(13) . ?
C37 C42 1.411(12) . ?
C38 C39 1.383(15) . ?
C38 H38 0.9300 . ?
C39 C40 1.359(15) . ?
C39 H39 0.9300 . ?
C40 C41 1.417(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.368(12) . ?
C41 H41 0.9300 . ?
C42 N3 1.393(10) . ?
C43 N3 1.367(9) . ?
C43 S2 1.702(7) . ?
C43 S1 1.710(7) . ?
Ir1 N2 2.037(5) . ?
Ir1 N1 2.035(6) . ?
Ir1 S2 2.4318(19) . ?
Ir1 S1 2.4662(19) . ?

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
F1 C1 F3 108.3(11) . . ?
F1 C1 F2 105.0(10) . . ?
F3 C1 F2 98.7(11) . . ?
F1 C1 C2 116.3(11) . . ?
F3 C1 C2 113.9(9) . . ?
F2 C1 C2 112.9(10) . . ?
C3 C2 C7 122.0(8) . . ?
C3 C2 C1 116.9(8) . . ?
C7 C2 C1 121.0(8) . . ?
C2 C3 C4 117.5(9) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C3 C4 C5 123.5(8) . . ?
C3 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
C6 C5 C4 118.3(7) . . ?
C6 C5 C8 114.6(6) . . ?
C4 C5 C8 127.0(7) . . ?
C7 C6 C5 117.8(7) . . ?
C7 C6 Ir1 125.7(6) . . ?
C5 C6 Ir1 116.2(5) . . ?
C2 C7 C6 120.8(7) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N1 C8 C9 118.3(7) . . ?
N1 C8 C5 111.8(6) . . ?
C9 C8 C5 129.9(7) . . ?
C10 C9 C14 113.4(7) . . ?
C10 C9 C8 128.8(8) . . ?
C14 C9 C8 117.6(7) . . ?
C11 C10 C9 125.4(9) . . ?
C11 C10 H10 117.3 . . ?
C9 C10 H10 117.3 . . ?
C10 C11 C12 118.2(10) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C13 C12 C11 122.1(10) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 119.0(9) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
N5 C14 C13 117.4(8) . . ?
N5 C14 C9 121.3(7) . . ?
C13 C14 C9 121.4(8) . . ?
N5 C15 N1 127.2(8) . . ?
N5 C15 H15 116.4 . . ?
N1 C15 H15 116.4 . . ?
F4 C16 F5 104.5(11) . . ?
F4 C16 F6 103.7(10) . . ?
F5 C16 F6 108.7(11) . . ?
F4 C16 C17 112.7(10) . . ?
F5 C16 C17 114.2(9) . . ?
F6 C16 C17 112.3(10) . . ?
C18 C17 C22 121.1(8) . . ?
C18 C17 C16 120.5(9) . . ?
C22 C17 C16 118.3(9) . . ?
C17 C18 C19 117.8(8) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?
C20 C19 C18 125.5(8) . . ?
C20 C19 H19 117.2 . . ?
C18 C19 H19 117.2 . . ?
C19 C20 C21 116.3(7) . . ?
C19 C20 C23 129.2(7) . . ?
C21 C20 C23 114.4(6) . . ?
C22 C21 C20 118.6(7) . . ?
C22 C21 Ir1 125.7(5) . . ?
C20 C21 Ir1 115.7(5) . . ?
C21 C22 C17 120.4(7) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
N2 C23 C24 119.2(6) . . ?
N2 C23 C20 112.1(6) . . ?
C24 C23 C20 128.7(7) . . ?
C25 C24 C29 114.0(7) . . ?
C25 C24 C23 128.7(7) . . ?
C29 C24 C23 117.2(7) . . ?
C26 C25 C24 125.0(9) . . ?
C26 C25 H25 117.5 . . ?
C24 C25 H25 117.5 . . ?
C25 C26 C27 119.0(9) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C28 C27 C26 121.1(8) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.9(9) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
N6 C29 C24 121.8(7) . . ?
N6 C29 C28 117.5(7) . . ?
C24 C29 C28 120.6(8) . . ?
N6 C30 N2 126.6(7) . . ?
N6 C30 H30 116.7 . . ?
N2 C30 H30 116.7 . . ?
C32 C31 C36 121.8(9) . . ?
C32 C31 N3 131.2(8) . . ?
C36 C31 N3 107.0(9) . . ?
C31 C32 C33 117.6(10) . . ?
C31 C32 H32 121.2 . . ?
C33 C32 H32 121.2 . . ?
C34 C33 C32 119.6(12) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 124.4(11) . . ?
C35 C34 H34 117.8 . . ?
C33 C34 H34 117.8 . . ?
C34 C35 C36 116.0(10) . . ?
C34 C35 H35 122.0 . . ?
C36 C35 H35 122.0 . . ?
C31 C36 C37 109.2(9) . . ?
C31 C36 C35 120.5(11) . . ?
C37 C36 C35 130.3(10) . . ?
C38 C37 C36 132.3(11) . . ?
C38 C37 C42 119.3(11) . . ?
C36 C37 C42 108.5(8) . . ?
C37 C38 C39 119.8(12) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C40 C39 C38 120.5(11) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 121.6(12) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 117.0(10) . . ?
C42 C41 H41 121.5 . . ?
C40 C41 H41 121.5 . . ?
C41 C42 N3 129.8(9) . . ?
C41 C42 C37 121.8(9) . . ?
N3 C42 C37 108.4(8) . . ?
N3 C43 S2 122.9(6) . . ?
N3 C43 S1 125.0(6) . . ?
S2 C43 S1 112.1(4) . . ?
C6 Ir1 C21 89.3(3) . . ?
C6 Ir1 N2 97.7(3) . . ?
C21 Ir1 N2 78.5(3) . . ?
C6 Ir1 N1 78.5(3) . . ?
C21 Ir1 N1 97.4(3) . . ?
N2 Ir1 N1 174.6(2) . . ?
C6 Ir1 S2 172.7(2) . . ?
C21 Ir1 S2 97.32(19) . . ?
N2 Ir1 S2 86.59(16) . . ?
N1 Ir1 S2 97.57(17) . . ?
C6 Ir1 S1 102.9(2) . . ?
C21 Ir1 S1 167.48(19) . . ?
N2 Ir1 S1 97.02(16) . . ?
N1 Ir1 S1 87.70(16) . . ?
S2 Ir1 S1 70.59(6) . . ?
C8 N1 C15 118.4(6) . . ?
C8 N1 Ir1 118.5(5) . . ?
C15 N1 Ir1 123.1(5) . . ?
C23 N2 C30 118.6(6) . . ?
C23 N2 Ir1 118.8(5) . . ?
C30 N2 Ir1 122.5(5) . . ?
C43 N3 C42 127.9(7) . . ?
C43 N3 C31 125.1(7) . . ?
C42 N3 C31 106.8(7) . . ?
C15 N5 C14 116.9(7) . . ?
C30 N6 C29 116.5(7) . . ?
C43 S1 Ir1 88.0(3) . . ?
C43 S2 Ir1 89.3(3) . . ?

_refine_diff_density_max         0.652
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_qq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1832357'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2019-02-11 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            'C37 H30 F6 Ir N5 S2'
_chemical_formula_weight         914.98

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'
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'

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

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

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

_cell_length_a                   13.9038(13)
_cell_length_b                   34.924(3)
_cell_length_c                   15.0724(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.347(2)
_cell_angle_gamma                90
_cell_volume                     7312.7(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3457
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      26.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_F_000             3600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    3.831
_shelx_estimated_absorpt_T_min   0.424
_shelx_estimated_absorpt_T_max   0.486
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41033
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.473
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_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             12875
_reflns_number_gt                9466
_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)+(0.0434P)²+16.3778P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12875
_refine_ls_number_parameters     1033
_refine_ls_number_restraints     613
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.009
_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
C1 C 0.6784(6) 0.3080(2) 0.7910(5) 0.058(2) Uani 1 1 d . U . . .
C2 C 0.6009(7) 0.3247(2) 0.8291(6) 0.071(2) Uani 1 1 d . U . . .
H2 H 0.609450 0.343246 0.873080 0.085 Uiso 1 1 calc R U . . .
C3 C 0.5153(6) 0.3139(2) 0.8020(6) 0.069(2) Uani 1 1 d . U . . .
H3 H 0.463369 0.325280 0.828604 0.083 Uiso 1 1 calc DR U . . .
C4 C 0.4944(5) 0.28605(18) 0.7348(4) 0.0428(16) Uani 1 1 d . U . . .
C5 C 0.5731(5) 0.26985(17) 0.6939(5) 0.0422(16) Uani 1 1 d . U . . .
C6 C 0.6652(5) 0.28088(19) 0.7262(5) 0.0507(18) Uani 1 1 d . U . . .
H6 H 0.718852 0.269400 0.702661 0.061 Uiso 1 1 calc R U . . .
C7 C 0.4012(5) 0.26966(18) 0.7051(5) 0.0434(16) Uani 1 1 d . U . . .
C8 C 0.3056(5) 0.27929(19) 0.7310(5) 0.0462(17) Uani 1 1 d . U . . .
C9 C 0.2742(6) 0.3074(3) 0.7920(6) 0.075(2) Uani 1 1 d . U . . .
H9 H 0.321414 0.323066 0.818197 0.089 Uiso 1 1 calc DR U . . .
C10 C 0.1873(7) 0.3133(3) 0.8146(7) 0.083(3) Uani 1 1 d . U . . .
H10 H 0.174672 0.331694 0.857067 0.100 Uiso 1 1 calc R U . . .
C11 C 0.1137(7) 0.2925(3) 0.7762(7) 0.080(3) Uani 1 1 d . U . . .
H11 H 0.050762 0.296688 0.792533 0.096 Uiso 1 1 calc R U . . .
C12 C 0.1329(6) 0.2656(2) 0.7138(6) 0.068(2) Uani 1 1 d . U . . .
H12 H 0.082585 0.251864 0.686516 0.082 Uiso 1 1 calc R U . . .
C13 C 0.2272(5) 0.2584(2) 0.6904(6) 0.0536(19) Uani 1 1 d . U . . .
C14 C 0.3296(6) 0.2237(2) 0.6097(6) 0.064(2) Uani 1 1 d . . . . .
H14 H 0.339365 0.204440 0.568360 0.077 Uiso 1 1 calc R U . . .
C15 C 0.5287(6) 0.27082(19) 0.5014(5) 0.0497(18) Uani 1 1 d . U . . .
C16 C 0.4428(6) 0.2877(2) 0.4701(5) 0.062(2) Uani 1 1 d . U . . .
H16 H 0.387061 0.283331 0.500618 0.074 Uiso 1 1 calc R U . A 1
C18 C 0.5173(9) 0.3183(3) 0.3493(7) 0.100(3) Uani 1 1 d . U . . .
H18 H 0.513704 0.334357 0.300066 0.120 Uiso 1 1 calc R U . B 1
C19 C 0.6014(8) 0.3022(3) 0.3760(7) 0.085(3) Uani 1 1 d . U . . .
H19 H 0.655022 0.305978 0.342172 0.102 Uiso 1 1 calc R U . . .
C20 C 0.6112(7) 0.2794(2) 0.4544(5) 0.061(2) Uani 1 1 d . U . . .
C21 C 0.6980(6) 0.2603(2) 0.4880(6) 0.060(2) Uani 1 1 d . U . . .
C22 C 0.7948(7) 0.2669(3) 0.4681(6) 0.076(3) Uani 1 1 d . U . . .
C23 C 0.8299(8) 0.2976(3) 0.4152(7) 0.105(3) Uani 1 1 d . U . . .
H23 H 0.786480 0.315996 0.393986 0.126 Uiso 1 1 calc R U . . .
C24 C 0.9218(10) 0.3009(4) 0.3951(9) 0.125(4) Uani 1 1 d . U . . .
H24 H 0.941035 0.321245 0.360180 0.150 Uiso 1 1 calc R U . . .
C25 C 0.9884(10) 0.2745(4) 0.4254(10) 0.125(5) Uani 1 1 d . U . . .
H25 H 1.051513 0.276418 0.407772 0.149 Uiso 1 1 calc R U . . .
C26 C 0.9635(8) 0.2448(4) 0.4824(9) 0.114(4) Uani 1 1 d . U . . .
H26 H 1.009346 0.227749 0.505554 0.137 Uiso 1 1 calc R U . . .
C27 C 0.8656(7) 0.2418(3) 0.5032(8) 0.084(3) Uani 1 1 d . U . . .
C28 C 0.7538(6) 0.2104(2) 0.5815(7) 0.072(3) Uani 1 1 d . . . . .
H28 H 0.738516 0.191494 0.621941 0.086 Uiso 1 1 calc R U . . .
C29 C 0.7781(8) 0.3184(3) 0.8237(7) 0.083(3) Uani 1 1 d . U . . .
N6 N 0.6046(5) 1.0804(2) 0.0984(5) 0.0662(19) Uani 1 1 d . . . . .
C67 C 0.6283(8) 1.1086(3) 0.0284(7) 0.092(3) Uani 1 1 d . U . . .
H67 H 0.697561 1.106162 0.020065 0.110 Uiso 1 1 calc R U . . .
C68 C 0.5803(12) 1.0996(5) -0.0583(9) 0.168(6) Uani 1 1 d . U . . .
H68A H 0.605874 1.076110 -0.080719 0.252 Uiso 1 1 calc R U . . .
H68B H 0.591365 1.119929 -0.099437 0.252 Uiso 1 1 calc R U . . .
H68C H 0.512341 1.096759 -0.051133 0.252 Uiso 1 1 calc R U . . .
C69 C 0.6129(11) 1.1486(4) 0.0614(9) 0.147(5) Uani 1 1 d . U . . .
H69A H 0.623644 1.166481 0.014499 0.221 Uiso 1 1 calc R U . . .
H69B H 0.657030 1.153670 0.110576 0.221 Uiso 1 1 calc R U . . .
H69C H 0.548036 1.151123 0.080166 0.221 Uiso 1 1 calc R U . . .
C70 C 0.5015(6) 1.0779(3) 0.1226(7) 0.081(3) Uani 1 1 d . U . . .
H70 H 0.467406 1.096523 0.084219 0.097 Uiso 1 1 calc R U . . .
C71 C 0.4566(7) 1.0389(4) 0.0978(9) 0.124(5) Uani 1 1 d . U . . .
H71A H 0.481801 1.019630 0.137757 0.186 Uiso 1 1 calc R U . . .
H71B H 0.472000 1.032409 0.038092 0.186 Uiso 1 1 calc R U . . .
H71C H 0.387966 1.040296 0.101887 0.186 Uiso 1 1 calc R U . . .
C72 C 0.4873(7) 1.0916(3) 0.2158(7) 0.107(4) Uani 1 1 d . U . . .
H72A H 0.528190 1.077233 0.256447 0.160 Uiso 1 1 calc R U . . .
H72B H 0.421294 1.087968 0.230228 0.160 Uiso 1 1 calc R U . . .
H72C H 0.503312 1.118268 0.220133 0.160 Uiso 1 1 calc R U . . .
C31 C 0.5343(5) 0.14631(18) 0.5934(5) 0.0457(17) Uani 1 1 d . . . . .
N1 N 0.5342(4) 0.10855(16) 0.5912(5) 0.0586(17) Uani 1 1 d . . . . .
C32 C 0.5222(7) 0.0866(3) 0.5057(8) 0.091(3) Uani 1 1 d . U . . .
H32 H 0.513708 0.110014 0.470379 0.109 Uiso 1 1 calc R U . . .
C33 C 0.4293(9) 0.0739(5) 0.4840(9) 0.163(6) Uani 1 1 d . U . . .
H33A H 0.415485 0.051675 0.518699 0.245 Uiso 1 1 calc R U . . .
H33B H 0.424280 0.067475 0.422015 0.245 Uiso 1 1 calc R U . . .
H33C H 0.383999 0.093783 0.496148 0.245 Uiso 1 1 calc R U . . .
C34 C 0.6094(10) 0.0768(5) 0.4645(9) 0.160(6) Uani 1 1 d . U . . .
H34A H 0.636307 0.054214 0.491886 0.240 Uiso 1 1 calc R U . . .
H34B H 0.654398 0.097581 0.471535 0.240 Uiso 1 1 calc R U . . .
H34C H 0.596231 0.072149 0.402471 0.240 Uiso 1 1 calc R U . . .
C35 C 0.552128 0.084891 0.672277 0.092 Uani 1 1 d . U . . .
H35 H 0.549122 0.061211 0.637389 0.111 Uiso 0.999 1 d DR U P . .
C36 C 0.4729(10) 0.0749(5) 0.7231(9) 0.195(7) Uani 1 1 d . U . . .
H36A H 0.429237 0.059186 0.688124 0.293 Uiso 1 1 calc R U . . .
H36B H 0.440324 0.097749 0.740788 0.293 Uiso 1 1 calc R U . . .
H36C H 0.495149 0.061037 0.774929 0.293 Uiso 1 1 calc R U . . .
C37 C 0.6473(8) 0.0773(4) 0.6942(8) 0.151(6) Uani 1 1 d . U . . .
H37A H 0.650828 0.063005 0.748735 0.226 Uiso 1 1 d DR U . . .
H37B H 0.679884 0.101297 0.702630 0.226 Uiso 1 1 d R U . . .
H37C H 0.677317 0.062921 0.648633 0.226 Uiso 0.999 1 d R U P . .
C38 C 0.8591(5) 1.03022(18) 0.4078(5) 0.0390(15) Uani 1 1 d . U . . .
C39 C 0.8792(5) 1.05445(19) 0.4823(5) 0.0440(16) Uani 1 1 d . U . . .
C40 C 0.9014(7) 1.0444(2) 0.5720(6) 0.078(3) Uani 1 1 d . U . . .
H40 H 0.907248 1.018464 0.584678 0.093 Uiso 1 1 calc DR U . . .
C41 C 0.9143(8) 1.0679(3) 0.6380(6) 0.087(3) Uani 1 1 d . U . . .
H41 H 0.924307 1.058687 0.695529 0.105 Uiso 1 1 calc R U . . .
C42 C 0.9130(7) 1.1065(3) 0.6213(7) 0.081(3) Uani 1 1 d . U . . .
H42 H 0.922262 1.123654 0.668043 0.097 Uiso 1 1 calc R U . . .
C43 C 0.8985(6) 1.1199(2) 0.5374(6) 0.067(2) Uani 1 1 d . U . . .
H43 H 0.899771 1.146120 0.526609 0.081 Uiso 1 1 calc R U . . .
C44 C 0.8813(5) 1.0942(2) 0.4666(5) 0.0500(18) Uani 1 1 d . U . . .
C45 C 0.8523(6) 1.0853(2) 0.3192(5) 0.059(2) Uani 1 1 d . . . . .
H45 H 0.843099 1.095600 0.262614 0.071 Uiso 1 1 calc R U . . .
C46 C 0.8493(5) 0.98831(19) 0.4048(5) 0.0463(17) Uani 1 1 d . U . . .
C47 C 0.8455(7) 0.9622(2) 0.4750(6) 0.083(3) Uani 1 1 d . U . . .
H47 H 0.848601 0.972056 0.532290 0.100 Uiso 1 1 calc DR U . . .
C48 C 0.8380(8) 0.9248(2) 0.4667(6) 0.083(3) Uani 1 1 d . U . . .
H48 H 0.840018 0.909037 0.516395 0.100 Uiso 1 1 calc R U . C 1
C50 C 0.8259(5) 0.9332(2) 0.3105(5) 0.0498(18) Uani 1 1 d . U . . .
H50 H 0.818577 0.922240 0.254343 0.060 Uiso 1 1 calc R U . D 1
C51 C 0.8354(5) 0.97296(18) 0.3171(5) 0.0422(16) Uani 1 1 d . U . . .
C52 C 0.9677(5) 1.00589(18) 0.1944(5) 0.0438(16) Uani 1 1 d . U . . .
C53 C 1.0441(5) 1.0263(2) 0.2374(5) 0.0515(18) Uani 1 1 d . U . . .
H53 H 1.030641 1.042427 0.284379 0.062 Uiso 1 1 calc R U . . .
C54 C 1.1367(6) 1.0231(2) 0.2122(5) 0.060(2) Uani 1 1 d . U . . .
C55 C 1.1597(6) 0.9983(3) 0.1431(6) 0.076(2) Uani 1 1 d . U . . .
H55 H 1.222988 0.995262 0.126713 0.091 Uiso 1 1 calc R U . . .
C56 C 1.0893(6) 0.9796(2) 0.1024(6) 0.073(2) Uani 1 1 d . U . . .
H56 H 1.104188 0.964945 0.053394 0.088 Uiso 1 1 calc DR U . . .
C57 C 0.9922(5) 0.97999(19) 0.1271(5) 0.0434(16) Uani 1 1 d . U . . .
C58 C 0.9095(5) 0.9583(2) 0.0891(5) 0.0466(17) Uani 1 1 d . U . . .
C59 C 0.9083(6) 0.9271(2) 0.0291(5) 0.0565(19) Uani 1 1 d . U . . .
C60 C 0.9843(8) 0.9078(3) -0.0104(7) 0.100(3) Uani 1 1 d . U . . .
H60 H 1.045746 0.916758 0.004717 0.120 Uiso 1 1 calc DR U . . .
C61 C 0.9803(10) 0.8792(3) -0.0648(8) 0.115(4) Uani 1 1 d . U . . .
H61 H 1.035901 0.869081 -0.087705 0.138 Uiso 1 1 calc R U . . .
C62 C 0.8928(9) 0.8646(3) -0.0876(7) 0.096(3) Uani 1 1 d . U . . .
H62 H 0.887963 0.844386 -0.127798 0.115 Uiso 1 1 calc R U . . .
C63 C 0.8117(8) 0.8789(3) -0.0526(6) 0.086(3) Uani 1 1 d . U . . .
H63 H 0.752255 0.867808 -0.066986 0.103 Uiso 1 1 calc R U . . .
C64 C 0.8177(7) 0.9102(2) 0.0049(6) 0.064(2) Uani 1 1 d . U . . .
C65 C 0.7409(6) 0.9531(3) 0.0913(6) 0.074(3) Uani 1 1 d . . . . .
H65 H 0.683726 0.963276 0.110861 0.089 Uiso 1 1 calc R U . . .
C66 C 0.6737(5) 1.0587(2) 0.1354(5) 0.0532(19) Uani 1 1 d . . . . .
C73 C 1.2153(6) 1.0458(3) 0.2578(7) 0.083(3) Uani 1 1 d . U . . .
C17 C 0.4374(7) 0.3106(3) 0.3960(7) 0.085(3) Uani 1 1 d D U . E 1
C30 C 0.3426(8) 0.3273(3) 0.3645(8) 0.117(4) Uani 1 1 d D U . E 1
F1 F 0.3239(12) 0.3156(5) 0.2784(11) 0.150(8) Uani 0.504(17) 1 d D U P E 1
F2 F 0.3548(11) 0.3666(4) 0.3547(12) 0.141(7) Uani 0.504(17) 1 d D U P E 1
F3 F 0.2680(12) 0.3207(5) 0.4137(12) 0.147(7) Uani 0.504(17) 1 d D U P E 1
C49 C 0.8271(6) 0.90979(18) 0.3832(6) 0.0606(19) Uani 0.537(11) 1 d D U P F 1
C74 C 0.8235(16) 0.8667(3) 0.374(2) 0.062(5) Uani 0.537(11) 1 d D U P F 1
F10 F 0.8267(9) 0.8551(3) 0.2955(8) 0.091(4) Uani 0.537(11) 1 d . U P F 1
F11 F 0.8655(8) 0.8471(3) 0.4337(7) 0.087(4) Uani 0.537(11) 1 d . U P F 1
F12 F 0.7214(8) 0.8587(3) 0.3894(8) 0.089(4) Uani 0.537(11) 1 d . U P F 1
C49' C 0.8271(6) 0.90979(18) 0.3832(6) 0.0606(19) Uani 0.463(11) 1 d D U P F 2
C74' C 0.801(2) 0.8681(4) 0.372(3) 0.064 Uani 0.4631 1 d D U P F 2
F10' F 0.7399(11) 0.8589(4) 0.3155(12) 0.112(5) Uani 0.463(11) 1 d . U P F 2
F11' F 0.7921(11) 0.8501(4) 0.4432(9) 0.095(5) Uani 0.463(11) 1 d . U P F 2
F12' F 0.8858(10) 0.8508(3) 0.3350(9) 0.085(4) Uani 0.463(11) 1 d . U P F 2
F4 F 0.8252(9) 0.3354(5) 0.7549(9) 0.113(5) Uani 0.557(17) 1 d . U P G 1
F5 F 0.7776(8) 0.3438(3) 0.8912(10) 0.094(4) Uani 0.557(17) 1 d . U P G 1
F6 F 0.8355(8) 0.2902(3) 0.8429(9) 0.094(4) Uani 0.557(17) 1 d . U P G 1
F7 F 1.2742(11) 1.0586(5) 0.2043(10) 0.124(5) Uani 0.576(18) 1 d . U P H 1
F8 F 1.1806(7) 1.0738(3) 0.3120(7) 0.078(4) Uani 0.576(18) 1 d . U P H 1
F9 F 1.2651(8) 1.0245(3) 0.3159(9) 0.087(4) Uani 0.576(18) 1 d . U P H 1
F1' F 0.3338(12) 0.3449(6) 0.2957(13) 0.146(7) Uani 0.496(17) 1 d . U P E 2
F2' F 0.3090(11) 0.3526(5) 0.4278(12) 0.133(7) Uani 0.496(17) 1 d . U P E 2
F3' F 0.2654(11) 0.3010(5) 0.3618(11) 0.125(6) Uani 0.496(17) 1 d . U P E 2
F4' F 0.8453(12) 0.3096(6) 0.7691(12) 0.114(6) Uani 0.443(17) 1 d . U P G 2
F5' F 0.7922(10) 0.3535(4) 0.8408(12) 0.093(5) Uani 0.443(17) 1 d . U P G 2
F6' F 0.8010(11) 0.2958(4) 0.8965(12) 0.102(6) Uani 0.443(17) 1 d . U P G 2
F7' F 1.2477(9) 1.0746(4) 0.2075(8) 0.064(4) Uani 0.424(18) 1 d . U P H 2
F8' F 1.2049(14) 1.0535(7) 0.3335(14) 0.121(7) Uani 0.424(18) 1 d . U P H 2
F9' F 1.3010(13) 1.0238(5) 0.2644(15) 0.112(6) Uani 0.424(18) 1 d . U P H 2
Ir1 Ir 0.54395(2) 0.23125(2) 0.59750(2) 0.04119(9) Uani 1 1 d . . . . .
Ir2 Ir 0.82821(2) 1.01121(2) 0.21819(2) 0.04192(9) Uani 1 1 d . . . . .
N2 N 0.6798(4) 0.23309(16) 0.5495(4) 0.0531(16) Uani 1 1 d . . . . .
N3 N 0.8430(5) 0.2129(2) 0.5607(7) 0.090(3) Uani 1 1 d . . . . .
N4 N 0.4099(4) 0.24171(15) 0.6444(4) 0.0428(14) Uani 1 1 d . . . . .
N5 N 0.2413(5) 0.23067(18) 0.6285(5) 0.069(2) Uani 1 1 d . . . . .
N7 N 0.8250(4) 0.97054(16) 0.1214(4) 0.0467(14) Uani 1 1 d . . . . .
N8 N 0.7339(6) 0.9236(2) 0.0377(5) 0.088(2) Uani 1 1 d . . . . .
N9 N 0.8477(4) 1.04645(14) 0.3258(4) 0.0406(13) Uani 1 1 d . . . . .
N10 N 0.8682(5) 1.10926(16) 0.3836(5) 0.0635(18) Uani 1 1 d . . . . .
S1 S 0.56067(15) 0.17300(5) 0.68822(13) 0.0522(5) Uani 1 1 d . . . . .
S2 S 0.50986(14) 0.17507(5) 0.50234(13) 0.0505(5) Uani 1 1 d . . . . .
S3 S 0.79197(14) 1.06073(6) 0.10663(13) 0.0553(5) Uani 1 1 d . . . . .
S4 S 0.65578(14) 1.02552(6) 0.21799(15) 0.0581(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
C1 C6 1.367(10) . ?
C1 C2 1.372(11) . ?
C1 C29 1.496(12) . ?
C2 C3 1.298(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.426(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(9) . ?
C4 C7 1.469(10) . ?
C5 C6 1.404(10) . ?
C5 Ir1 2.011(7) . ?
C6 H6 0.9300 . ?
C7 N4 1.347(8) . ?
C7 C8 1.441(10) . ?
C8 C9 1.425(10) . ?
C8 C13 1.429(10) . ?
C9 C10 1.284(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.364(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.365(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(11) . ?
C12 H12 0.9300 . ?
C13 N5 1.365(10) . ?
C14 N5 1.294(10) . ?
C14 N4 1.368(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.397(11) . ?
C15 C20 1.405(11) . ?
C15 Ir1 2.007(7) . ?
C16 C17 1.373(11) . ?
C16 H16 0.9300 . ?
C18 C19 1.344(13) . ?
C18 C17 1.366(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.426(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.452(12) . ?
C21 N2 1.358(10) . ?
C21 C22 1.409(12) . ?
C22 C27 1.406(14) . ?
C22 C23 1.433(13) . ?
C23 C24 1.331(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(19) . ?
C24 H24 0.9300 . ?
C25 C26 1.400(18) . ?
C25 H25 0.9300 . ?
C26 C27 1.413(13) . ?
C26 H26 0.9300 . ?
C27 N3 1.375(13) . ?
C28 N3 1.295(10) . ?
C28 N2 1.370(10) . ?
C28 H28 0.9300 . ?
C29 F5' 1.268(16) . ?
C29 F6 1.293(14) . ?
C29 F4' 1.307(19) . ?
C29 F5 1.351(15) . ?
C29 F6' 1.378(18) . ?
C29 F4 1.383(17) . ?
N6 C66 1.329(9) . ?
N6 C67 1.492(12) . ?
N6 C70 1.496(11) . ?
C67 C68 1.477(16) . ?
C67 C69 1.499(15) . ?
C67 H67 0.9800 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C72 1.504(13) . ?
C70 C71 1.539(14) . ?
C70 H70 0.9800 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C31 N1 1.319(8) . ?
C31 S2 1.723(7) . ?
C31 S1 1.733(7) . ?
N1 C35 1.487(7) . ?
N1 C32 1.502(11) . ?
C32 C33 1.392(14) . ?
C32 C34 1.427(14) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C37 1.376(10) . ?
C35 C36 1.411(14) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 N9 1.362(8) . ?
C38 C39 1.425(9) . ?
C38 C46 1.471(9) . ?
C39 C44 1.408(9) . ?
C39 C40 1.418(11) . ?
C40 C41 1.294(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.372(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.356(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.408(10) . ?
C43 H43 0.9300 . ?
C44 N10 1.363(10) . ?
C45 N10 1.295(9) . ?
C45 N9 1.361(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.399(10) . ?
C46 C51 1.432(10) . ?
C47 C48 1.313(10) . ?
C47 H47 0.9300 . ?
C48 C49' 1.366(11) . ?
C48 C49 1.366(11) . ?
C48 H48 0.9300 . ?
C50 C49' 1.367(10) . ?
C50 C49 1.367(10) . ?
C50 C51 1.398(9) . ?
C50 H50 0.9300 . ?
C51 Ir2 2.002(7) . ?
C52 C57 1.411(9) . ?
C52 C53 1.414(10) . ?
C52 Ir2 1.995(7) . ?
C53 C54 1.363(10) . ?
C53 H53 0.9300 . ?
C54 C55 1.400(12) . ?
C54 C73 1.496(12) . ?
C55 C56 1.309(11) . ?
C55 H55 0.9300 . ?
C56 C57 1.414(10) . ?
C56 H56 0.9300 . ?
C57 C58 1.472(10) . ?
C58 N7 1.359(9) . ?
C58 C59 1.417(10) . ?
C59 C60 1.406(12) . ?
C59 C64 1.425(11) . ?
C60 C61 1.290(12) . ?
C60 H60 0.9300 . ?
C61 C62 1.351(15) . ?
C61 H61 0.9300 . ?
C62 C63 1.359(14) . ?
C62 H62 0.9300 . ?
C63 C64 1.396(11) . ?
C63 H63 0.9300 . ?
C64 N8 1.368(11) . ?
C65 N8 1.311(10) . ?
C65 N7 1.377(9) . ?
C65 H65 0.9300 . ?
C66 S3 1.719(7) . ?
C66 S4 1.725(8) . ?
C73 F8' 1.19(2) . ?
C73 F7 1.255(16) . ?
C73 F9 1.324(14) . ?
C73 F7' 1.348(15) . ?
C73 F8 1.374(14) . ?
C73 F9' 1.419(19) . ?
C17 C30 1.500(9) . ?
C30 F3 1.320(16) . ?
C30 F1 1.376(16) . ?
C30 F2 1.390(16) . ?
C49 C74 1.511(9) . ?
C74 F11 1.25(3) . ?
C74 F10 1.26(4) . ?
C74 F12 1.47(2) . ?
C49' C74' 1.509(10) . ?
C74' F10' 1.22(4) . ?
C74' F11' 1.26(5) . ?
C74' F12' 1.45(4) . ?
Ir1 N2 2.052(6) . ?
Ir1 N4 2.052(6) . ?
Ir1 S1 2.4570(18) . ?
Ir1 S2 2.4650(18) . ?
Ir2 N7 2.036(6) . ?
Ir2 N9 2.045(5) . ?
Ir2 S4 2.4488(19) . ?
Ir2 S3 2.4499(19) . ?

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
C6 C1 C2 120.6(7) . . ?
C6 C1 C29 119.9(8) . . ?
C2 C1 C29 119.4(8) . . ?
C3 C2 C1 118.0(8) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 125.5(8) . . ?
C2 C3 H3 117.3 . . ?
C4 C3 H3 117.3 . . ?
C5 C4 C3 116.6(6) . . ?
C5 C4 C7 113.9(6) . . ?
C3 C4 C7 129.4(7) . . ?
C4 C5 C6 117.1(7) . . ?
C4 C5 Ir1 116.8(5) . . ?
C6 C5 Ir1 126.0(5) . . ?
C1 C6 C5 122.1(7) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
N4 C7 C8 117.6(6) . . ?
N4 C7 C4 112.7(6) . . ?
C8 C7 C4 129.7(6) . . ?
C9 C8 C13 112.3(7) . . ?
C9 C8 C7 130.3(7) . . ?
C13 C8 C7 117.4(6) . . ?
C10 C9 C8 126.6(9) . . ?
C10 C9 H9 116.7 . . ?
C8 C9 H9 116.7 . . ?
C9 C10 C11 120.1(9) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.6(8) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.7(8) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
N5 C13 C12 117.6(7) . . ?
N5 C13 C8 121.8(7) . . ?
C12 C13 C8 120.6(7) . . ?
N5 C14 N4 126.6(8) . . ?
N5 C14 H14 116.7 . . ?
N4 C14 H14 116.7 . . ?
C16 C15 C20 116.4(7) . . ?
C16 C15 Ir1 126.8(6) . . ?
C20 C15 Ir1 116.5(6) . . ?
C17 C16 C15 122.6(8) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C19 C18 C17 118.7(9) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C20 122.3(9) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C15 C20 C19 118.9(9) . . ?
C15 C20 C21 114.3(7) . . ?
C19 C20 C21 126.6(8) . . ?
N2 C21 C22 117.8(9) . . ?
N2 C21 C20 112.6(7) . . ?
C22 C21 C20 129.6(8) . . ?
C27 C22 C21 118.5(9) . . ?
C27 C22 C23 115.2(10) . . ?
C21 C22 C23 126.3(11) . . ?
C24 C23 C22 123.0(13) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C23 C24 C25 120.5(14) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 121.5(12) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 117.1(14) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 H26 121.4 . . ?
N3 C27 C22 121.4(8) . . ?
N3 C27 C26 116.2(12) . . ?
C22 C27 C26 122.5(12) . . ?
N3 C28 N2 126.1(9) . . ?
N3 C28 H28 116.9 . . ?
N2 C28 H28 116.9 . . ?
F5' C29 F4' 104.2(14) . . ?
F6 C29 F5 110.8(10) . . ?
F5' C29 F6' 111.3(12) . . ?
F4' C29 F6' 102.6(13) . . ?
F6 C29 F4 100.8(11) . . ?
F5 C29 F4 107.4(10) . . ?
F5' C29 C1 115.9(10) . . ?
F6 C29 C1 116.3(9) . . ?
F4' C29 C1 114.4(11) . . ?
F5 C29 C1 112.0(10) . . ?
F6' C29 C1 107.7(10) . . ?
F4 C29 C1 108.6(9) . . ?
C66 N6 C67 119.8(7) . . ?
C66 N6 C70 123.2(7) . . ?
C67 N6 C70 116.9(7) . . ?
C68 C67 N6 112.3(11) . . ?
C68 C67 C69 115.3(10) . . ?
N6 C67 C69 110.0(9) . . ?
C68 C67 H67 106.2 . . ?
N6 C67 H67 106.2 . . ?
C69 C67 H67 106.2 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N6 C70 C72 111.9(7) . . ?
N6 C70 C71 112.0(8) . . ?
C72 C70 C71 116.2(10) . . ?
N6 C70 H70 105.2 . . ?
C72 C70 H70 105.2 . . ?
C71 C70 H70 105.2 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N1 C31 S2 124.3(6) . . ?
N1 C31 S1 123.9(6) . . ?
S2 C31 S1 111.8(4) . . ?
C31 N1 C35 122.4(6) . . ?
C31 N1 C32 122.1(7) . . ?
C35 N1 C32 115.5(6) . . ?
C33 C32 C34 128.2(11) . . ?
C33 C32 N1 115.8(9) . . ?
C34 C32 N1 115.4(9) . . ?
C33 C32 H32 92.8 . . ?
C34 C32 H32 92.8 . . ?
N1 C32 H32 92.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C36 125.9(8) . . ?
C37 C35 N1 115.6(6) . . ?
C36 C35 N1 118.3(6) . . ?
C37 C35 H35 89.2 . . ?
C36 C35 H35 93.8 . . ?
N1 C35 H35 91.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 108.8 . . ?
C35 C37 H37B 107.9 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 111.8 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N9 C38 C39 118.7(6) . . ?
N9 C38 C46 112.3(6) . . ?
C39 C38 C46 129.0(6) . . ?
C44 C39 C40 113.5(6) . . ?
C44 C39 C38 117.2(7) . . ?
C40 C39 C38 129.3(6) . . ?
C41 C40 C39 126.5(8) . . ?
C41 C40 H40 116.8 . . ?
C39 C40 H40 116.8 . . ?
C40 C41 C42 118.7(9) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C43 C42 C41 120.7(8) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 120.0(8) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
N10 C44 C39 122.2(7) . . ?
N10 C44 C43 117.4(7) . . ?
C39 C44 C43 120.4(7) . . ?
N10 C45 N9 126.7(7) . . ?
N10 C45 H45 116.7 . . ?
N9 C45 H45 116.7 . . ?
C47 C46 C51 116.4(6) . . ?
C47 C46 C38 129.3(7) . . ?
C51 C46 C38 114.2(6) . . ?
C48 C47 C46 125.5(8) . . ?
C48 C47 H47 117.2 . . ?
C46 C47 H47 117.2 . . ?
C47 C48 C49' 118.3(8) . . ?
C47 C48 C49 118.3(8) . . ?
C47 C48 H48 120.8 . . ?
C49 C48 H48 120.8 . . ?
C49' C50 C51 122.5(7) . . ?
C49 C50 C51 122.5(7) . . ?
C49 C50 H50 118.7 . . ?
C51 C50 H50 118.7 . . ?
C50 C51 C46 116.6(6) . . ?
C50 C51 Ir2 127.4(5) . . ?
C46 C51 Ir2 116.0(5) . . ?
C57 C52 C53 116.9(6) . . ?
C57 C52 Ir2 117.0(5) . . ?
C53 C52 Ir2 126.0(5) . . ?
C54 C53 C52 122.1(7) . . ?
C54 C53 H53 118.9 . . ?
C52 C53 H53 118.9 . . ?
C53 C54 C55 120.3(8) . . ?
C53 C54 C73 120.6(8) . . ?
C55 C54 C73 119.1(8) . . ?
C56 C55 C54 117.9(8) . . ?
C56 C55 H55 121.1 . . ?
C54 C55 H55 121.1 . . ?
C55 C56 C57 125.2(8) . . ?
C55 C56 H56 117.4 . . ?
C57 C56 H56 117.4 . . ?
C52 C57 C56 117.1(7) . . ?
C52 C57 C58 113.6(6) . . ?
C56 C57 C58 129.1(7) . . ?
N7 C58 C59 118.8(7) . . ?
N7 C58 C57 111.9(6) . . ?
C59 C58 C57 129.2(7) . . ?
C60 C59 C58 130.6(8) . . ?
C60 C59 C64 111.3(7) . . ?
C58 C59 C64 118.0(7) . . ?
C61 C60 C59 128.8(11) . . ?
C61 C60 H60 115.6 . . ?
C59 C60 H60 115.6 . . ?
C60 C61 C62 118.0(11) . . ?
C60 C61 H61 121.0 . . ?
C62 C61 H61 121.0 . . ?
C61 C62 C63 121.0(10) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C62 C63 C64 120.0(10) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
N8 C64 C63 117.5(9) . . ?
N8 C64 C59 121.6(7) . . ?
C63 C64 C59 120.9(9) . . ?
N8 C65 N7 126.3(8) . . ?
N8 C65 H65 116.9 . . ?
N7 C65 H65 116.9 . . ?
N6 C66 S3 123.6(6) . . ?
N6 C66 S4 124.2(6) . . ?
S3 C66 S4 112.2(4) . . ?
F7 C73 F9 106.8(11) . . ?
F8' C73 F7' 115.4(15) . . ?
F7 C73 F8 112.6(13) . . ?
F9 C73 F8 101.3(10) . . ?
F8' C73 F9' 101.0(14) . . ?
F7' C73 F9' 98.3(11) . . ?
F8' C73 C54 116.5(11) . . ?
F7 C73 C54 112.1(11) . . ?
F9 C73 C54 110.9(10) . . ?
F7' C73 C54 113.1(9) . . ?
F8 C73 C54 112.6(8) . . ?
F9' C73 C54 109.8(11) . . ?
C18 C17 C16 120.9(9) . . ?
C18 C17 C30 118.9(9) . . ?
C16 C17 C30 120.1(9) . . ?
F3 C30 F1 110.8(11) . . ?
F3 C30 F2 109.6(11) . . ?
F1 C30 F2 102.4(10) . . ?
F3 C30 C17 117.0(12) . . ?
F1 C30 C17 108.2(12) . . ?
F2 C30 C17 107.9(11) . . ?
C50 C49 C48 120.4(7) . . ?
C50 C49 C74 121.7(15) . . ?
C48 C49 C74 117.8(15) . . ?
F11 C74 F10 117.7(14) . . ?
F11 C74 F12 102.2(19) . . ?
F10 C74 F12 99.0(18) . . ?
F11 C74 C49 118(2) . . ?
F10 C74 C49 114(2) . . ?
F12 C74 C49 101.8(12) . . ?
C50 C49' C48 120.4(7) . . ?
C50 C49' C74' 119(2) . . ?
C48 C49' C74' 120(2) . . ?
F10' C74' F11' 112(2) . . ?
F10' C74' F12' 100(3) . . ?
F11' C74' F12' 103(2) . . ?
F10' C74' C49' 119(3) . . ?
F11' C74' C49' 114(3) . . ?
F12' C74' C49' 105(2) . . ?
C15 Ir1 C5 94.2(3) . . ?
C15 Ir1 N2 78.2(3) . . ?
C5 Ir1 N2 94.2(3) . . ?
C15 Ir1 N4 93.2(3) . . ?
C5 Ir1 N4 77.9(3) . . ?
N2 Ir1 N4 168.0(2) . . ?
C15 Ir1 S1 167.58(19) . . ?
C5 Ir1 S1 98.12(18) . . ?
N2 Ir1 S1 98.90(18) . . ?
N4 Ir1 S1 91.28(16) . . ?
C15 Ir1 S2 96.6(2) . . ?
C5 Ir1 S2 169.18(18) . . ?
N2 Ir1 S2 88.71(17) . . ?
N4 Ir1 S2 100.74(15) . . ?
S1 Ir1 S2 71.11(6) . . ?
C52 Ir2 C51 93.0(3) . . ?
C52 Ir2 N7 78.4(3) . . ?
C51 Ir2 N7 93.9(3) . . ?
C52 Ir2 N9 95.8(2) . . ?
C51 Ir2 N9 79.0(2) . . ?
N7 Ir2 N9 170.7(2) . . ?
C52 Ir2 S4 167.8(2) . . ?
C51 Ir2 S4 98.98(19) . . ?
N7 Ir2 S4 98.54(17) . . ?
N9 Ir2 S4 88.65(16) . . ?
C52 Ir2 S3 96.69(19) . . ?
C51 Ir2 S3 170.07(19) . . ?
N7 Ir2 S3 90.15(17) . . ?
N9 Ir2 S3 97.84(16) . . ?
S4 Ir2 S3 71.42(7) . . ?
C21 N2 C28 119.1(7) . . ?
C21 N2 Ir1 117.6(5) . . ?
C28 N2 Ir1 123.1(6) . . ?
C28 N3 C27 116.5(9) . . ?
C7 N4 C14 119.9(6) . . ?
C7 N4 Ir1 118.1(4) . . ?
C14 N4 Ir1 121.7(5) . . ?
C14 N5 C13 116.6(7) . . ?
C58 N7 C65 118.6(7) . . ?
C58 N7 Ir2 118.7(5) . . ?
C65 N7 Ir2 122.5(5) . . ?
C65 N8 C64 116.6(8) . . ?
C45 N9 C38 118.5(6) . . ?
C45 N9 Ir2 123.1(5) . . ?
C38 N9 Ir2 118.4(4) . . ?
C45 N10 C44 116.7(6) . . ?
C31 S1 Ir1 88.5(2) . . ?
C31 S2 Ir1 88.5(2) . . ?
C66 S3 Ir2 88.2(3) . . ?
C66 S4 Ir2 88.1(3) . . ?

_refine_diff_density_max         1.035
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.114

