# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Complex_1
_database_code_depnum_ccdc_archive 'CCDC 1488999'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H37 F9 Ir N9 O3'
_chemical_formula_sum            'C35 H37 F9 Ir N9 O3'
_chemical_formula_weight         994.94

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   12.5748(6)
_cell_length_b                   13.2268(6)
_cell_length_c                   23.0171(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3828.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5891
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      23.36

_exptl_crystal_description       needle
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    3.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3285
_exptl_absorpt_correction_T_max  0.7627
_exptl_absorpt_process_details   'SADABS (BRUKER, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25014
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         27.49
_reflns_number_total             8788
_reflns_number_gt                8096
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0253P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(6)
_refine_ls_number_reflns         8788
_refine_ls_number_parameters     540
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.810129(14) 0.976026(14) 0.763314(8) 0.01704(5) Uani 1 1 d . . .
N1 N 0.8412(3) 1.2105(3) 0.72403(17) 0.0193(9) Uani 1 1 d . . .
N2 N 0.9221(3) 1.0955(3) 0.67673(17) 0.0191(9) Uani 1 1 d . . .
N3 N 0.8684(3) 0.7686(3) 0.7362(2) 0.0191(8) Uani 1 1 d . . .
N4 N 0.7705(3) 0.7512(3) 0.81187(19) 0.0223(9) Uani 1 1 d . . .
N5 N 0.6351(3) 0.9432(3) 0.66878(18) 0.0251(10) Uani 1 1 d . . .
N6 N 0.6663(3) 0.9688(3) 0.72198(15) 0.0199(8) Uani 1 1 d . . .
N7 N 0.7079(3) 1.0247(3) 0.82689(15) 0.0193(8) Uani 1 1 d . A .
N8 N 0.9100(3) 1.0006(3) 0.83159(16) 0.0201(10) Uani 1 1 d . . .
N9 N 1.0143(3) 0.9898(3) 0.84040(18) 0.0230(9) Uani 1 1 d . . .
C1 C 0.9053(4) 0.9280(4) 0.7015(2) 0.0190(10) Uani 1 1 d . . .
C2 C 0.9518(3) 0.9938(3) 0.66320(19) 0.0174(10) Uani 1 1 d . . .
C3 C 1.0170(4) 0.9632(4) 0.6183(2) 0.0208(11) Uani 1 1 d . . .
H3 H 1.0497 1.0107 0.5931 0.025 Uiso 1 1 calc R . .
C4 C 1.0326(4) 0.8606(4) 0.6116(2) 0.0223(11) Uani 1 1 d . . .
C5 C 0.9871(4) 0.7895(4) 0.6493(2) 0.0221(11) Uani 1 1 d . . .
H5 H 0.9996 0.7192 0.6444 0.027 Uiso 1 1 calc R . .
C6 C 0.9237(4) 0.8248(4) 0.6937(2) 0.0211(11) Uani 1 1 d . . .
C7 C 0.8536(3) 1.1095(3) 0.7220(2) 0.0183(10) Uani 1 1 d . . .
C8 C 0.8994(4) 1.2572(4) 0.6803(2) 0.0229(11) Uani 1 1 d . . .
H8 H 0.9026 1.3278 0.6729 0.027 Uiso 1 1 calc R . .
C9 C 0.9495(4) 1.1860(4) 0.6511(2) 0.0243(11) Uani 1 1 d . . .
H9 H 0.9954 1.1952 0.6187 0.029 Uiso 1 1 calc R . .
C10 C 0.8100(4) 0.8221(3) 0.77596(18) 0.0184(9) Uani 1 1 d . . .
C11 C 0.8610(4) 0.6655(3) 0.7462(2) 0.0230(12) Uani 1 1 d . . .
H11 H 0.8926 0.6130 0.7240 0.028 Uiso 1 1 calc R . .
C12 C 0.8003(4) 0.6550(3) 0.7934(2) 0.0249(11) Uani 1 1 d . . .
H12 H 0.7810 0.5929 0.8113 0.030 Uiso 1 1 calc R . .
C13 C 1.1000(4) 0.8226(4) 0.5630(2) 0.0306(13) Uani 1 1 d . . .
C14 C 0.7617(4) 1.2618(3) 0.7610(3) 0.0240(10) Uani 1 1 d . . .
H14 H 0.7596 1.2274 0.7997 0.029 Uiso 1 1 calc R . .
C15 C 0.6523(4) 1.2531(4) 0.7327(3) 0.0342(13) Uani 1 1 d . . .
H15A H 0.6526 1.2888 0.6954 0.051 Uiso 1 1 calc R . .
H15B H 0.5987 1.2832 0.7583 0.051 Uiso 1 1 calc R . .
H15C H 0.6353 1.1816 0.7263 0.051 Uiso 1 1 calc R . .
C16 C 0.7911(4) 1.3727(3) 0.7701(2) 0.0285(12) Uani 1 1 d . . .
H16A H 0.8663 1.3777 0.7807 0.043 Uiso 1 1 calc R . .
H16B H 0.7473 1.4011 0.8013 0.043 Uiso 1 1 calc R . .
H16C H 0.7784 1.4103 0.7341 0.043 Uiso 1 1 calc R . .
C17 C 0.7011(4) 0.7719(4) 0.8617(2) 0.0261(11) Uani 1 1 d . . .
H17 H 0.7031 0.8464 0.8692 0.031 Uiso 1 1 calc R . .
C18 C 0.7394(6) 0.7199(6) 0.9156(3) 0.057(2) Uani 1 1 d . . .
H18A H 0.7420 0.6468 0.9090 0.086 Uiso 1 1 calc R . .
H18B H 0.6907 0.7345 0.9478 0.086 Uiso 1 1 calc R . .
H18C H 0.8107 0.7445 0.9255 0.086 Uiso 1 1 calc R . .
C19 C 0.5878(5) 0.7443(6) 0.8464(3) 0.056(2) Uani 1 1 d . . .
H19A H 0.5648 0.7839 0.8127 0.085 Uiso 1 1 calc R . .
H19B H 0.5412 0.7589 0.8795 0.085 Uiso 1 1 calc R . .
H19C H 0.5839 0.6721 0.8370 0.085 Uiso 1 1 calc R . .
C20 C 0.4695(5) 0.9344(6) 0.6146(3) 0.0446(17) Uani 1 1 d . . .
C21 C 0.5278(4) 0.9554(4) 0.6686(2) 0.0268(12) Uani 1 1 d . A .
C22 C 0.4907(4) 0.9893(4) 0.7209(2) 0.0249(11) Uani 1 1 d . . .
H22 H 0.4193 1.0031 0.7317 0.030 Uiso 1 1 calc R A .
C23 C 0.5823(4) 0.9988(3) 0.7549(2) 0.0230(12) Uani 1 1 d . A .
C24 C 0.6034(4) 1.0295(4) 0.8141(2) 0.0229(10) Uani 1 1 d . . .
C25 C 0.5330(4) 1.0639(4) 0.8568(2) 0.0345(13) Uani 1 1 d . A .
H25 H 0.4592 1.0704 0.8487 0.041 Uiso 1 1 calc R . .
C26 C 0.5730(5) 1.0881(5) 0.9108(3) 0.0387(15) Uani 1 1 d . . .
H26 H 0.5258 1.1107 0.9403 0.046 Uiso 1 1 calc R A .
C27 C 0.6789(5) 1.0802(4) 0.9227(2) 0.0311(12) Uani 1 1 d . A .
H27 H 0.7055 1.0975 0.9600 0.037 Uiso 1 1 calc R . .
C28 C 0.7470(4) 1.0466(4) 0.8797(2) 0.0239(12) Uani 1 1 d . . .
C29 C 0.8609(4) 1.0300(4) 0.8820(2) 0.0237(10) Uani 1 1 d . A .
C30 C 0.9378(4) 1.0373(4) 0.9251(2) 0.0272(11) Uani 1 1 d . . .
H30 H 0.9290 1.0567 0.9646 0.033 Uiso 1 1 calc R A .
C31 C 1.0293(4) 1.0099(4) 0.8972(2) 0.0257(12) Uani 1 1 d . A .
C32 C 1.1381(5) 1.0008(5) 0.9221(3) 0.0445(18) Uani 1 1 d . . .
F1 F 1.0462(3) 0.7640(3) 0.52600(14) 0.0473(9) Uani 1 1 d . . .
F2 F 1.1407(3) 0.8964(3) 0.53079(16) 0.0524(11) Uani 1 1 d . . .
F3 F 1.1823(3) 0.7664(2) 0.58171(14) 0.0452(8) Uani 1 1 d . . .
F4 F 0.5028(8) 0.9977(10) 0.5684(4) 0.062(3) Uani 0.662(15) 1 d PU A 1
F5 F 0.4805(11) 0.8430(10) 0.5941(6) 0.086(4) Uani 0.662(15) 1 d PU A 1
F6 F 0.3625(16) 0.959(3) 0.6202(13) 0.050(3) Uani 0.662(15) 1 d PU A 1
F4' F 0.5135(17) 0.941(2) 0.5709(9) 0.062(3) Uani 0.338(15) 1 d PU A 2
F5' F 0.436(2) 0.832(2) 0.6183(12) 0.086(4) Uani 0.338(15) 1 d PU A 2
F6' F 0.382(3) 0.970(6) 0.614(3) 0.050(3) Uani 0.338(15) 1 d PU A 2
F7 F 1.1512(3) 1.0529(3) 0.96941(17) 0.0636(13) Uani 1 1 d . A .
F8 F 1.2181(16) 1.021(2) 0.8837(10) 0.077(4) Uani 0.662(15) 1 d PU A 1
F9 F 1.1528(12) 0.9027(10) 0.9431(7) 0.079(5) Uani 0.662(15) 1 d PU A 1
F8' F 1.202(4) 1.049(5) 0.891(2) 0.077(4) Uani 0.338(15) 1 d PU A 2
F9' F 1.182(3) 0.918(2) 0.9199(14) 0.079(5) Uani 0.338(15) 1 d PU A 2
O1 O 0.7558(4) 0.8908(3) 0.5704(2) 0.0501(12) Uani 1 1 d . . .
H1 H 0.7256 0.9092 0.6012 0.075 Uiso 1 1 calc R . .
C33 C 0.7554(5) 0.7835(5) 0.5671(3) 0.0517(19) Uani 1 1 d . . .
H33A H 0.7769 0.7551 0.6046 0.078 Uiso 1 1 calc R . .
H33B H 0.8053 0.7615 0.5369 0.078 Uiso 1 1 calc R . .
H33C H 0.6837 0.7599 0.5574 0.078 Uiso 1 1 calc R . .
O2 O 0.8230(4) 1.0785(4) 0.5367(2) 0.0674(14) Uani 1 1 d . . .
H2 H 0.8104 1.0163 0.5392 0.101 Uiso 1 1 calc R . .
C34 C 0.7352(5) 1.1337(6) 0.5583(4) 0.062(2) Uani 1 1 d . . .
H34A H 0.7187 1.1109 0.5978 0.093 Uiso 1 1 calc R . .
H34B H 0.6734 1.1224 0.5332 0.093 Uiso 1 1 calc R . .
H34C H 0.7525 1.2059 0.5589 0.093 Uiso 1 1 calc R . .
O3 O 1.0153(4) 1.1658(6) 0.5166(3) 0.089(2) Uani 1 1 d . . .
H3A H 0.9517 1.1718 0.5061 0.134 Uiso 1 1 calc R . .
C35 C 1.0767(8) 1.1267(7) 0.4699(4) 0.086(3) Uani 1 1 d . . .
H35A H 1.1513 1.1463 0.4750 0.130 Uiso 1 1 calc R . .
H35B H 1.0501 1.1541 0.4331 0.130 Uiso 1 1 calc R . .
H35C H 1.0711 1.0528 0.4694 0.130 Uiso 1 1 calc R . .


_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 1.965(5) . ?
Ir N8 2.038(4) . ?
Ir N6 2.046(3) . ?
Ir N7 2.052(4) . ?
Ir C10 2.056(4) . ?
Ir C7 2.078(5) . ?
N1 C7 1.346(5) . ?
N1 C8 1.389(6) . ?
N1 C14 1.478(6) . ?
N2 C7 1.365(6) . ?
N2 C9 1.378(6) . ?
N2 C2 1.431(6) . ?
N3 C10 1.371(6) . ?
N3 C11 1.387(5) . ?
N3 C6 1.412(6) . ?
N4 C10 1.345(6) . ?
N4 C12 1.394(6) . ?
N4 C17 1.468(6) . ?
N5 N6 1.330(5) . ?
N5 C21 1.359(6) . ?
N6 C23 1.360(6) . ?
N7 C28 1.343(6) . ?
N7 C24 1.348(6) . ?
N8 N9 1.335(5) . ?
N8 C29 1.371(6) . ?
N9 C31 1.347(6) . ?
C1 C2 1.370(6) . ?
C1 C6 1.397(6) . ?
C2 C3 1.379(6) . ?
C3 C4 1.380(7) . ?
C4 C5 1.401(7) . ?
C4 C13 1.491(7) . ?
C5 C6 1.377(7) . ?
C8 C9 1.319(7) . ?
C11 C12 1.335(7) . ?
C13 F2 1.328(6) . ?
C13 F1 1.336(6) . ?
C13 F3 1.345(6) . ?
C14 C15 1.527(7) . ?
C14 C16 1.527(6) . ?
C17 C18 1.498(8) . ?
C17 C19 1.513(8) . ?
C20 F4' 1.15(2) . ?
C20 F6' 1.20(6) . ?
C20 F5 1.306(14) . ?
C20 F6 1.39(2) . ?
C20 F4 1.417(13) . ?
C20 F5' 1.43(3) . ?
C20 C21 1.469(8) . ?
C21 C22 1.368(7) . ?
C22 C23 1.398(6) . ?
C23 C24 1.446(6) . ?
C24 C25 1.398(7) . ?
C25 C26 1.379(8) . ?
C26 C27 1.363(8) . ?
C27 C28 1.382(7) . ?
C28 C29 1.450(6) . ?
C29 C30 1.389(7) . ?
C30 C31 1.367(7) . ?
C31 C32 1.489(7) . ?
C32 F9' 1.23(3) . ?
C32 F8' 1.25(6) . ?
C32 F7 1.298(7) . ?
C32 F8 1.37(2) . ?
C32 F9 1.398(14) . ?
O1 C33 1.421(8) . ?
O2 C34 1.414(8) . ?
O3 C35 1.421(9) . ?

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 N8 103.54(18) . . ?
C1 Ir N6 100.78(17) . . ?
N8 Ir N6 155.64(15) . . ?
C1 Ir N7 178.72(18) . . ?
N8 Ir N7 77.66(14) . . ?
N6 Ir N7 78.01(14) . . ?
C1 Ir C10 77.47(19) . . ?
N8 Ir C10 92.82(16) . . ?
N6 Ir C10 91.08(17) . . ?
N7 Ir C10 102.08(17) . . ?
C1 Ir C7 77.46(19) . . ?
N8 Ir C7 93.15(16) . . ?
N6 Ir C7 93.43(16) . . ?
N7 Ir C7 102.98(18) . . ?
C10 Ir C7 154.93(18) . . ?
C7 N1 C8 110.9(4) . . ?
C7 N1 C14 123.6(4) . . ?
C8 N1 C14 124.7(4) . . ?
C7 N2 C9 111.6(4) . . ?
C7 N2 C2 117.3(4) . . ?
C9 N2 C2 131.1(4) . . ?
C10 N3 C11 111.2(4) . . ?
C10 N3 C6 117.1(4) . . ?
C11 N3 C6 131.8(4) . . ?
C10 N4 C12 110.5(4) . . ?
C10 N4 C17 124.8(4) . . ?
C12 N4 C17 124.7(4) . . ?
N6 N5 C21 105.4(4) . . ?
N5 N6 C23 111.0(4) . . ?
N5 N6 Ir 134.5(3) . . ?
C23 N6 Ir 114.4(3) . . ?
C28 N7 C24 123.0(4) . . ?
C28 N7 Ir 118.9(3) . . ?
C24 N7 Ir 118.0(3) . . ?
N9 N8 C29 110.2(4) . . ?
N9 N8 Ir 134.9(3) . . ?
C29 N8 Ir 114.8(3) . . ?
N8 N9 C31 105.3(4) . . ?
C2 C1 C6 117.8(4) . . ?
C2 C1 Ir 121.4(4) . . ?
C6 C1 Ir 120.7(4) . . ?
C1 C2 C3 123.3(4) . . ?
C1 C2 N2 110.2(4) . . ?
C3 C2 N2 126.5(4) . . ?
C2 C3 C4 117.2(5) . . ?
C3 C4 C5 122.2(5) . . ?
C3 C4 C13 119.8(5) . . ?
C5 C4 C13 118.1(4) . . ?
C6 C5 C4 117.9(4) . . ?
C5 C6 C1 121.6(5) . . ?
C5 C6 N3 128.4(4) . . ?
C1 C6 N3 110.1(4) . . ?
N1 C7 N2 103.5(4) . . ?
N1 C7 Ir 142.8(4) . . ?
N2 C7 Ir 113.6(3) . . ?
C9 C8 N1 107.7(4) . . ?
C8 C9 N2 106.4(5) . . ?
N4 C10 N3 104.4(4) . . ?
N4 C10 Ir 141.0(3) . . ?
N3 C10 Ir 114.6(3) . . ?
C12 C11 N3 106.0(4) . . ?
C11 C12 N4 107.8(4) . . ?
F2 C13 F1 105.4(5) . . ?
F2 C13 F3 106.8(5) . . ?
F1 C13 F3 105.8(4) . . ?
F2 C13 C4 113.0(5) . . ?
F1 C13 C4 112.7(5) . . ?
F3 C13 C4 112.6(4) . . ?
N1 C14 C15 109.3(4) . . ?
N1 C14 C16 110.9(4) . . ?
C15 C14 C16 110.4(4) . . ?
N4 C17 C18 111.7(5) . . ?
N4 C17 C19 109.4(5) . . ?
C18 C17 C19 112.7(5) . . ?
F4' C20 F6' 113(3) . . ?
F4' C20 F5 72.8(13) . . ?
F6' C20 F5 117(4) . . ?
F4' C20 F6 122.0(17) . . ?
F6' C20 F6 11(4) . . ?
F5 C20 F6 110.7(17) . . ?
F4' C20 F4 32.6(13) . . ?
F6' C20 F4 91(3) . . ?
F5 C20 F4 104.2(8) . . ?
F6 C20 F4 102.6(14) . . ?
F4' C20 F5' 105.6(15) . . ?
F6' C20 F5' 96(4) . . ?
F5 C20 F5' 34.0(10) . . ?
F6 C20 F5' 85.9(18) . . ?
F4 C20 F5' 134.1(12) . . ?
F4' C20 C21 118.9(12) . . ?
F6' C20 C21 114(3) . . ?
F5 C20 C21 115.3(8) . . ?
F6 C20 C21 111.1(14) . . ?
F4 C20 C21 112.0(6) . . ?
F5' C20 C21 106.1(12) . . ?
N5 C21 C22 112.0(4) . . ?
N5 C21 C20 118.5(5) . . ?
C22 C21 C20 129.6(5) . . ?
C21 C22 C23 104.0(4) . . ?
N6 C23 C22 107.5(4) . . ?
N6 C23 C24 117.7(4) . . ?
C22 C23 C24 134.7(4) . . ?
N7 C24 C25 118.6(4) . . ?
N7 C24 C23 111.8(4) . . ?
C25 C24 C23 129.6(5) . . ?
C26 C25 C24 118.6(5) . . ?
C27 C26 C25 121.3(5) . . ?
C26 C27 C28 119.1(5) . . ?
N7 C28 C27 119.4(5) . . ?
N7 C28 C29 111.2(5) . . ?
C27 C28 C29 129.4(5) . . ?
N8 C29 C30 108.1(4) . . ?
N8 C29 C28 117.2(4) . . ?
C30 C29 C28 134.7(5) . . ?
C31 C30 C29 103.4(4) . . ?
N9 C31 C30 113.1(4) . . ?
N9 C31 C32 119.1(5) . . ?
C30 C31 C32 127.8(5) . . ?
F9' C32 F8' 98(2) . . ?
F9' C32 F7 116.9(17) . . ?
F8' C32 F7 98(2) . . ?
F9' C32 F8 79.6(17) . . ?
F8' C32 F8 19(3) . . ?
F7 C32 F8 110.1(13) . . ?
F9' C32 F9 29.0(17) . . ?
F8' C32 F9 126(2) . . ?
F7 C32 F9 100.8(8) . . ?
F8 C32 F9 108.0(13) . . ?
F9' C32 C31 117.8(16) . . ?
F8' C32 C31 109(2) . . ?
F7 C32 C31 113.4(5) . . ?
F8 C32 C31 114.3(11) . . ?
F9 C32 C31 109.3(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
O1 H1 N5 0.84 1.98 2.812(6) 171.4 .
O2 H2 O1 0.84 1.94 2.736(6) 158.9 .
O3 H3A O2 0.84 2.15 2.719(8) 124.5 .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_Complex_2b
_database_code_depnum_ccdc_archive 'CCDC 1489000'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H37 Cl2 F5 Ir N7'
_chemical_formula_sum            'C38 H37 Cl2 F5 Ir N7'
_chemical_formula_weight         949.85

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'
Cl Cl 0.1484 0.1585 '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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   12.9983(5)
_cell_length_b                   14.3534(5)
_cell_length_c                   20.2708(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3781.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6601
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      22.69

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880
_exptl_absorpt_coefficient_mu    3.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4553
_exptl_absorpt_correction_T_max  0.6043
_exptl_absorpt_process_details   'SADABS (BRUKER, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29333
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8683
_reflns_number_gt                7899
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0203P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(6)
_refine_ls_number_reflns         8683
_refine_ls_number_parameters     505
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0670
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.020
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.374360(14) 0.176033(11) 0.112253(8) 0.02124(5) Uani 1 1 d . . .
N1 N 0.4001(3) 0.0474(3) 0.15333(19) 0.0248(9) Uani 1 1 d . . .
N2 N 0.3940(3) 0.0897(3) 0.02858(18) 0.0248(9) Uani 1 1 d . . .
N3 N 0.3871(4) 0.1014(3) -0.03671(19) 0.0304(9) Uani 1 1 d . . .
N4 N 0.6198(3) 0.2126(2) 0.10987(19) 0.0254(7) Uani 1 1 d . . .
N5 N 0.5185(3) 0.3272(3) 0.08797(18) 0.0251(8) Uani 1 1 d . . .
N6 N 0.1750(3) 0.2578(3) 0.0825(2) 0.0238(9) Uani 1 1 d . . .
N7 N 0.1382(3) 0.1139(3) 0.10066(18) 0.0268(9) Uani 1 1 d . A .
C1 C 0.3622(4) 0.2085(3) 0.2084(2) 0.0264(10) Uani 1 1 d . . .
C2 C 0.3431(4) 0.2945(4) 0.2376(2) 0.0340(13) Uani 1 1 d . . .
H2 H 0.3325 0.3478 0.2107 0.041 Uiso 1 1 calc R . .
C3 C 0.3394(4) 0.3032(4) 0.3056(3) 0.0419(14) Uani 1 1 d . . .
C4 C 0.3535(4) 0.2291(4) 0.3483(3) 0.0424(14) Uani 1 1 d . . .
H4 H 0.3513 0.2365 0.3949 0.051 Uiso 1 1 calc R . .
C5 C 0.3706(5) 0.1454(4) 0.3195(2) 0.0359(11) Uani 1 1 d . . .
C6 C 0.3755(5) 0.1299(3) 0.2515(2) 0.0282(9) Uani 1 1 d . . .
C7 C 0.3954(4) 0.0400(3) 0.2198(2) 0.0303(12) Uani 1 1 d . . .
C8 C 0.4039(4) -0.0491(4) 0.2483(3) 0.0392(14) Uani 1 1 d . . .
H8 H 0.4002 -0.0567 0.2948 0.047 Uiso 1 1 calc R . .
C9 C 0.4176(5) -0.1248(4) 0.2078(3) 0.0443(15) Uani 1 1 d . . .
H9 H 0.4229 -0.1850 0.2270 0.053 Uiso 1 1 calc R . .
C10 C 0.4241(5) -0.1162(4) 0.1395(3) 0.0404(14) Uani 1 1 d . . .
H10 H 0.4357 -0.1689 0.1121 0.048 Uiso 1 1 calc R . .
C11 C 0.4127(3) -0.0270(3) 0.1127(3) 0.0295(10) Uani 1 1 d . . .
C12 C 0.4089(4) -0.0021(3) 0.0438(2) 0.0273(11) Uani 1 1 d . . .
C13 C 0.4130(4) -0.0522(4) -0.0152(3) 0.0345(13) Uani 1 1 d . . .
H13 H 0.4236 -0.1171 -0.0211 0.041 Uiso 1 1 calc R . .
C14 C 0.3980(4) 0.0150(4) -0.0625(3) 0.0322(12) Uani 1 1 d . A .
C15 C 0.3985(4) 0.0050(4) -0.1339(3) 0.0426(15) Uani 1 1 d D . .
C16 C 0.5174(3) 0.2349(3) 0.1057(2) 0.0233(9) Uani 1 1 d . . .
C17 C 0.6806(4) 0.2896(4) 0.0955(2) 0.0298(12) Uani 1 1 d . . .
H17 H 0.7537 0.2916 0.0959 0.036 Uiso 1 1 calc R . .
C18 C 0.6181(4) 0.3599(3) 0.0811(2) 0.0286(10) Uani 1 1 d . . .
H18 H 0.6379 0.4210 0.0684 0.034 Uiso 1 1 calc R . .
C19 C 0.3447(3) 0.3048(3) 0.0819(2) 0.0231(10) Uani 1 1 d . . .
C20 C 0.4219(4) 0.3696(3) 0.0768(2) 0.0238(10) Uani 1 1 d . . .
C21 C 0.4006(4) 0.4637(3) 0.0659(2) 0.0260(11) Uani 1 1 d . . .
H21 H 0.4551 0.5076 0.0629 0.031 Uiso 1 1 calc R . .
C22 C 0.2981(4) 0.4928(3) 0.0596(2) 0.0275(11) Uani 1 1 d . A .
C23 C 0.2186(4) 0.4271(3) 0.0637(2) 0.0284(11) Uani 1 1 d . . .
H23 H 0.1488 0.4455 0.0589 0.034 Uiso 1 1 calc R . .
C24 C 0.2441(4) 0.3345(3) 0.0749(2) 0.0245(10) Uani 1 1 d . . .
C25 C 0.2180(3) 0.1740(4) 0.1001(2) 0.0240(9) Uani 1 1 d . . .
C26 C 0.0700(4) 0.2484(4) 0.0719(3) 0.0293(12) Uani 1 1 d . . .
H26 H 0.0233 0.2961 0.0590 0.035 Uiso 1 1 calc R . .
C27 C 0.0478(4) 0.1599(4) 0.0831(3) 0.0313(12) Uani 1 1 d . . .
H27 H -0.0185 0.1324 0.0799 0.038 Uiso 1 1 calc R . .
C28 C 0.6565(4) 0.1227(4) 0.1349(2) 0.0297(12) Uani 1 1 d . . .
H28 H 0.6098 0.0729 0.1178 0.036 Uiso 1 1 calc R . .
C29 C 0.6516(4) 0.1211(4) 0.2097(2) 0.0379(14) Uani 1 1 d . . .
H29A H 0.7006 0.1664 0.2277 0.057 Uiso 1 1 calc R . .
H29B H 0.6692 0.0586 0.2256 0.057 Uiso 1 1 calc R . .
H29C H 0.5819 0.1372 0.2241 0.057 Uiso 1 1 calc R . .
C30 C 0.7652(4) 0.1019(4) 0.1107(3) 0.0361(12) Uani 1 1 d . . .
H30A H 0.7678 0.1085 0.0626 0.054 Uiso 1 1 calc R . .
H30B H 0.7841 0.0381 0.1229 0.054 Uiso 1 1 calc R . .
H30C H 0.8136 0.1458 0.1310 0.054 Uiso 1 1 calc R . .
C31 C 0.2736(4) 0.5977(3) 0.0520(2) 0.0321(12) Uani 1 1 d D . .
C32 C 0.3473(9) 0.6439(6) 0.0012(5) 0.068(3) Uani 0.702(6) 1 d PD A 1
H32A H 0.4187 0.6350 0.0153 0.102 Uiso 0.702(6) 1 calc PR A 1
H32B H 0.3323 0.7107 -0.0016 0.102 Uiso 0.702(6) 1 calc PR A 1
H32C H 0.3372 0.6152 -0.0422 0.102 Uiso 0.702(6) 1 calc PR A 1
C33 C 0.2910(9) 0.6445(6) 0.1187(4) 0.063(3) Uani 0.702(6) 1 d PD A 1
H33A H 0.3612 0.6317 0.1338 0.094 Uiso 0.702(6) 1 calc PR A 1
H33B H 0.2417 0.6198 0.1509 0.094 Uiso 0.702(6) 1 calc PR A 1
H33C H 0.2813 0.7119 0.1142 0.094 Uiso 0.702(6) 1 calc PR A 1
C34 C 0.1650(6) 0.6166(7) 0.0278(7) 0.067(4) Uani 0.702(6) 1 d PD A 1
H34A H 0.1551 0.5871 -0.0154 0.101 Uiso 0.702(6) 1 calc PR A 1
H34B H 0.1545 0.6840 0.0237 0.101 Uiso 0.702(6) 1 calc PR A 1
H34C H 0.1154 0.5910 0.0593 0.101 Uiso 0.702(6) 1 calc PR A 1
C32' C 0.3712(13) 0.6572(14) 0.0452(13) 0.068(3) Uani 0.298(6) 1 d PD A 2
H32D H 0.4138 0.6499 0.0848 0.102 Uiso 0.298(6) 1 calc PR A 2
H32E H 0.3520 0.7229 0.0402 0.102 Uiso 0.298(6) 1 calc PR A 2
H32F H 0.4101 0.6370 0.0064 0.102 Uiso 0.298(6) 1 calc PR A 2
C33' C 0.2069(18) 0.6265(15) 0.1117(9) 0.063(3) Uani 0.298(6) 1 d PD A 2
H33D H 0.2467 0.6189 0.1524 0.094 Uiso 0.298(6) 1 calc PR A 2
H33E H 0.1454 0.5870 0.1135 0.094 Uiso 0.298(6) 1 calc PR A 2
H33F H 0.1862 0.6918 0.1069 0.094 Uiso 0.298(6) 1 calc PR A 2
C34' C 0.209(2) 0.610(2) -0.0102(10) 0.067(4) Uani 0.298(6) 1 d PD A 2
H34D H 0.1435 0.5769 -0.0053 0.101 Uiso 0.298(6) 1 calc PR A 2
H34E H 0.2462 0.5858 -0.0483 0.101 Uiso 0.298(6) 1 calc PR A 2
H34F H 0.1949 0.6769 -0.0169 0.101 Uiso 0.298(6) 1 calc PR A 2
C35 C 0.1470(3) 0.0161(3) 0.1195(2) 0.0313(11) Uani 1 1 d D . .
H35 H 0.2192 0.0047 0.1344 0.038 Uiso 0.702(6) 1 calc PR A 1
H35' H 0.2207 -0.0024 0.1145 0.038 Uiso 0.298(6) 1 calc PR A 2
C36 C 0.1235(10) -0.0506(9) 0.0631(6) 0.048(3) Uani 0.702(6) 1 d PD A 1
H36A H 0.1873 -0.0807 0.0486 0.072 Uiso 0.702(6) 1 calc PR A 1
H36B H 0.0933 -0.0159 0.0262 0.072 Uiso 0.702(6) 1 calc PR A 1
H36C H 0.0748 -0.0982 0.0782 0.072 Uiso 0.702(6) 1 calc PR A 1
C37 C 0.0757(9) -0.0015(14) 0.1779(4) 0.064(4) Uani 0.702(6) 1 d PD A 1
H37A H 0.1032 0.0296 0.2172 0.096 Uiso 0.702(6) 1 calc PR A 1
H37B H 0.0708 -0.0686 0.1861 0.096 Uiso 0.702(6) 1 calc PR A 1
H37C H 0.0071 0.0233 0.1680 0.096 Uiso 0.702(6) 1 calc PR A 1
C36' C 0.084(2) -0.039(2) 0.0684(17) 0.048(3) Uani 0.298(6) 1 d PD A 2
H36D H 0.1185 -0.0350 0.0254 0.072 Uiso 0.298(6) 1 calc PR A 2
H36E H 0.0151 -0.0117 0.0650 0.072 Uiso 0.298(6) 1 calc PR A 2
H36F H 0.0791 -0.1039 0.0821 0.072 Uiso 0.298(6) 1 calc PR A 2
C37' C 0.117(3) 0.001(4) 0.1915(8) 0.064(4) Uani 0.298(6) 1 d PD A 2
H37D H 0.1612 0.0393 0.2199 0.096 Uiso 0.298(6) 1 calc PR A 2
H37E H 0.1258 -0.0648 0.2030 0.096 Uiso 0.298(6) 1 calc PR A 2
H37F H 0.0451 0.0191 0.1979 0.096 Uiso 0.298(6) 1 calc PR A 2
F1 F 0.3225(3) 0.3883(2) 0.33248(17) 0.0600(10) Uani 1 1 d . . .
F2 F 0.3872(3) 0.0722(2) 0.36121(14) 0.0528(9) Uani 1 1 d . . .
F3 F 0.3205(5) 0.0491(6) -0.1649(4) 0.077(3) Uani 0.702(6) 1 d PD A 1
F4 F 0.3883(7) -0.0849(4) -0.1540(3) 0.078(2) Uani 0.702(6) 1 d PDU A 1
F5 F 0.4861(5) 0.0356(6) -0.1622(4) 0.071(3) Uani 0.702(6) 1 d PD A 1
F3' F 0.3638(16) 0.0801(11) -0.1660(11) 0.077(3) Uani 0.298(6) 1 d PD A 2
F4' F 0.3307(12) -0.0593(11) -0.1538(9) 0.078(2) Uani 0.298(6) 1 d PD A 2
F5' F 0.4885(11) -0.0144(15) -0.1609(12) 0.071(3) Uani 0.298(6) 1 d PD A 2
C38 C 0.0577(6) 0.2668(6) 0.2588(4) 0.086(3) Uani 1 1 d . . .
H38A H 0.1080 0.2186 0.2453 0.103 Uiso 1 1 calc R . .
H38B H 0.0664 0.3216 0.2297 0.103 Uiso 1 1 calc R . .
Cl1 Cl 0.0787(2) 0.2982(2) 0.34015(19) 0.1622(17) Uani 1 1 d . . .
Cl2 Cl -0.06708(19) 0.2234(2) 0.25192(14) 0.1062(8) 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
Ir C19 1.985(4) . ?
Ir C1 2.011(4) . ?
Ir C16 2.046(4) . ?
Ir C25 2.047(4) . ?
Ir N1 2.053(4) . ?
Ir N2 2.116(4) . ?
N1 C7 1.352(6) . ?
N1 C11 1.358(6) . ?
N2 N3 1.337(5) . ?
N2 C12 1.367(6) . ?
N3 C14 1.353(6) . ?
N4 C16 1.371(6) . ?
N4 C17 1.390(6) . ?
N4 C28 1.467(6) . ?
N5 C16 1.374(6) . ?
N5 C18 1.384(6) . ?
N5 C20 1.413(6) . ?
N6 C25 1.374(6) . ?
N6 C26 1.388(6) . ?
N6 C24 1.430(6) . ?
N7 C25 1.351(6) . ?
N7 C27 1.394(6) . ?
N7 C35 1.459(6) . ?
C1 C2 1.391(7) . ?
C1 C6 1.438(6) . ?
C2 C3 1.385(7) . ?
C3 F1 1.355(6) . ?
C3 C4 1.383(8) . ?
C4 C5 1.354(7) . ?
C5 F2 1.366(5) . ?
C5 C6 1.398(6) . ?
C6 C7 1.465(7) . ?
C7 C8 1.408(7) . ?
C8 C9 1.374(8) . ?
C9 C10 1.392(8) . ?
C10 C11 1.398(7) . ?
C11 C12 1.443(7) . ?
C12 C13 1.395(7) . ?
C13 C14 1.375(7) . ?
C14 C15 1.455(7) . ?
C15 F5' 1.320(9) . ?
C15 F3' 1.337(10) . ?
C15 F4' 1.338(9) . ?
C15 F5 1.348(7) . ?
C15 F3 1.351(7) . ?
C15 F4 1.359(6) . ?
C17 C18 1.329(7) . ?
C19 C20 1.372(6) . ?
C19 C24 1.383(6) . ?
C20 C21 1.397(6) . ?
C21 C22 1.403(7) . ?
C22 C23 1.401(7) . ?
C22 C31 1.546(7) . ?
C23 C24 1.389(7) . ?
C26 C27 1.323(8) . ?
C28 C29 1.517(7) . ?
C28 C30 1.525(7) . ?
C31 C34 1.519(7) . ?
C31 C33 1.526(7) . ?
C31 C34' 1.529(10) . ?
C31 C32' 1.536(10) . ?
C31 C33' 1.544(10) . ?
C31 C32 1.556(7) . ?
C35 C36 1.523(7) . ?
C35 C37 1.525(8) . ?
C35 C37' 1.525(10) . ?
C35 C36' 1.535(10) . ?
C38 Cl1 1.730(9) . ?
C38 Cl2 1.743(8) . ?

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
C19 Ir C1 93.94(18) . . ?
C19 Ir C16 76.83(18) . . ?
C1 Ir C16 92.21(19) . . ?
C19 Ir C25 77.46(19) . . ?
C1 Ir C25 92.40(18) . . ?
C16 Ir C25 154.1(2) . . ?
C19 Ir N1 173.94(17) . . ?
C1 Ir N1 80.12(17) . . ?
C16 Ir N1 104.43(16) . . ?
C25 Ir N1 101.44(17) . . ?
C19 Ir N2 108.70(16) . . ?
C1 Ir N2 157.29(16) . . ?
C16 Ir N2 94.62(16) . . ?
C25 Ir N2 90.84(16) . . ?
N1 Ir N2 77.21(15) . . ?
C7 N1 C11 123.2(4) . . ?
C7 N1 Ir 117.8(3) . . ?
C11 N1 Ir 118.7(3) . . ?
N3 N2 C12 110.7(4) . . ?
N3 N2 Ir 135.4(3) . . ?
C12 N2 Ir 113.6(3) . . ?
N2 N3 C14 105.1(4) . . ?
C16 N4 C17 110.8(4) . . ?
C16 N4 C28 122.9(4) . . ?
C17 N4 C28 125.9(4) . . ?
C16 N5 C18 111.3(4) . . ?
C16 N5 C20 116.6(4) . . ?
C18 N5 C20 132.0(4) . . ?
C25 N6 C26 110.8(4) . . ?
C25 N6 C24 116.5(4) . . ?
C26 N6 C24 132.6(5) . . ?
C25 N7 C27 110.0(4) . . ?
C25 N7 C35 123.8(4) . . ?
C27 N7 C35 126.1(4) . . ?
C2 C1 C6 117.3(4) . . ?
C2 C1 Ir 129.3(4) . . ?
C6 C1 Ir 113.4(3) . . ?
C3 C2 C1 120.7(5) . . ?
F1 C3 C4 117.6(5) . . ?
F1 C3 C2 119.1(5) . . ?
C4 C3 C2 123.3(5) . . ?
C5 C4 C3 115.7(5) . . ?
C4 C5 F2 116.2(4) . . ?
C4 C5 C6 125.0(5) . . ?
F2 C5 C6 118.7(4) . . ?
C5 C6 C1 117.9(4) . . ?
C5 C6 C7 125.6(4) . . ?
C1 C6 C7 116.5(4) . . ?
N1 C7 C8 118.5(5) . . ?
N1 C7 C6 112.1(4) . . ?
C8 C7 C6 129.3(5) . . ?
C9 C8 C7 118.9(5) . . ?
C8 C9 C10 122.1(5) . . ?
C9 C10 C11 117.5(5) . . ?
N1 C11 C10 119.8(5) . . ?
N1 C11 C12 112.9(4) . . ?
C10 C11 C12 127.3(5) . . ?
N2 C12 C13 108.0(4) . . ?
N2 C12 C11 117.5(4) . . ?
C13 C12 C11 134.5(5) . . ?
C14 C13 C12 103.4(5) . . ?
N3 C14 C13 112.8(5) . . ?
N3 C14 C15 118.4(5) . . ?
C13 C14 C15 128.7(5) . . ?
F5' C15 F3' 105.5(15) . . ?
F5' C15 F4' 108.3(12) . . ?
F3' C15 F4' 100.8(12) . . ?
F5' C15 F5 31.3(10) . . ?
F3' C15 F5 79.3(10) . . ?
F4' C15 F5 130.8(9) . . ?
F5' C15 F3 124.8(13) . . ?
F3' C15 F3 31.0(9) . . ?
F4' C15 F3 71.9(9) . . ?
F5 C15 F3 106.4(7) . . ?
F5' C15 F4 76.3(10) . . ?
F3' C15 F4 125.9(11) . . ?
F4' C15 F4 36.0(8) . . ?
F5 C15 F4 105.4(6) . . ?
F3 C15 F4 103.5(6) . . ?
F5' C15 C14 115.9(12) . . ?
F3' C15 C14 113.7(11) . . ?
F4' C15 C14 111.4(10) . . ?
F5 C15 C14 113.3(6) . . ?
F3 C15 C14 114.4(6) . . ?
F4 C15 C14 113.0(5) . . ?
N4 C16 N5 103.4(4) . . ?
N4 C16 Ir 141.4(3) . . ?
N5 C16 Ir 115.1(3) . . ?
C18 C17 N4 107.5(4) . . ?
C17 C18 N5 107.0(4) . . ?
C20 C19 C24 118.3(4) . . ?
C20 C19 Ir 120.8(3) . . ?
C24 C19 Ir 120.2(3) . . ?
C19 C20 C21 121.6(5) . . ?
C19 C20 N5 110.2(4) . . ?
C21 C20 N5 128.1(4) . . ?
C20 C21 C22 119.4(4) . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 C31 120.6(4) . . ?
C21 C22 C31 119.6(4) . . ?
C24 C23 C22 118.5(5) . . ?
C19 C24 C23 122.6(5) . . ?
C19 C24 N6 110.2(4) . . ?
C23 C24 N6 127.2(4) . . ?
N7 C25 N6 104.4(4) . . ?
N7 C25 Ir 140.4(4) . . ?
N6 C25 Ir 115.1(3) . . ?
C27 C26 N6 106.3(5) . . ?
C26 C27 N7 108.4(4) . . ?
N4 C28 C29 110.2(4) . . ?
N4 C28 C30 111.3(4) . . ?
C29 C28 C30 111.0(4) . . ?
C34 C31 C33 110.2(7) . . ?
C34 C31 C34' 36.7(11) . . ?
C33 C31 C34' 139.4(12) . . ?
C34 C31 C32' 129.7(10) . . ?
C33 C31 C32' 73.2(11) . . ?
C34' C31 C32' 108.3(14) . . ?
C34 C31 C33' 71.6(11) . . ?
C33 C31 C33' 43.3(10) . . ?
C34' C31 C33' 107.7(15) . . ?
C32' C31 C33' 112.6(14) . . ?
C34 C31 C22 113.4(5) . . ?
C33 C31 C22 108.1(5) . . ?
C34' C31 C22 108.2(11) . . ?
C32' C31 C22 112.4(9) . . ?
C33' C31 C22 107.4(9) . . ?
C34 C31 C32 106.3(7) . . ?
C33 C31 C32 107.9(7) . . ?
C34' C31 C32 75.0(12) . . ?
C32' C31 C32 36.4(9) . . ?
C33' C31 C32 138.6(10) . . ?
C22 C31 C32 110.7(5) . . ?
N7 C35 C36 113.1(7) . . ?
N7 C35 C37 108.3(8) . . ?
C36 C35 C37 111.0(9) . . ?
N7 C35 C37' 112(2) . . ?
C36 C35 C37' 125(2) . . ?
C37 C35 C37' 22.9(18) . . ?
N7 C35 C36' 105.8(16) . . ?
C36 C35 C36' 20.7(13) . . ?
C37 C35 C36' 96.7(17) . . ?
C37' C35 C36' 116(2) . . ?
Cl1 C38 Cl2 108.5(5) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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_ic17527
_database_code_depnum_ccdc_archive 'CCDC 1489001'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H27 F7 Ir N5'
_chemical_formula_weight         854.82

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3395(4)
_cell_length_b                   15.5069(5)
_cell_length_c                   19.0503(7)
_cell_angle_alpha                74.4352(11)
_cell_angle_beta                 85.0865(12)
_cell_angle_gamma                89.9465(12)
_cell_volume                     3214.26(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9484
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.230
_shelx_estimated_absorpt_T_min   0.363
_shelx_estimated_absorpt_T_max   0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5638
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Vneture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26005
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.286
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14734
_reflns_number_gt                12898
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²+2.4438P] 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         14734
_refine_ls_number_parameters     896
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0461
_refine_ls_wR_factor_gt          0.0439
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.43737(2) 0.54582(2) 0.26369(2) 0.01970(3) Uani 1 1 d . . . . .
N1 N 0.33784(18) 0.62044(13) 0.18460(11) 0.0214(4) Uani 1 1 d . . . . .
N2 N 0.3855(2) 0.37619(14) 0.20212(12) 0.0280(5) Uani 1 1 d . . . . .
N3 N 0.4970(2) 0.35832(15) 0.29039(13) 0.0342(6) Uani 1 1 d . . . . .
N4 N 0.54621(18) 0.60293(13) 0.37742(11) 0.0218(4) Uani 1 1 d . . . . .
N5 N 0.46174(18) 0.72242(13) 0.31985(12) 0.0228(4) Uani 1 1 d . . . . .
C1 C 0.5687(2) 0.59908(16) 0.18055(14) 0.0226(5) Uani 1 1 d . . . . .
C2 C 0.6916(2) 0.58902(17) 0.17942(15) 0.0271(6) Uani 1 1 d . . . . .
H2 H 0.7250 0.5522 0.2209 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7632(2) 0.63188(19) 0.11894(16) 0.0305(6) Uani 1 1 d . . . . .
C4 C 0.7224(2) 0.68661(19) 0.05635(16) 0.0312(6) Uani 1 1 d . . . . .
H4 H 0.7745 0.7158 0.0151 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6020(3) 0.69635(17) 0.05737(15) 0.0287(6) Uani 1 1 d . . . . .
C6 C 0.5227(2) 0.65490(16) 0.11674(14) 0.0237(5) Uani 1 1 d . . . . .
C7 C 0.3933(2) 0.66640(16) 0.11943(14) 0.0238(5) Uani 1 1 d . . . . .
C8 C 0.3262(3) 0.71691(18) 0.06554(16) 0.0318(6) Uani 1 1 d . . . . .
H8 H 0.3633 0.7495 0.0194 0.038 Uiso 1 1 calc R U . . .
C9 C 0.2053(3) 0.71882(19) 0.08029(17) 0.0362(7) Uani 1 1 d . . . . .
H9 H 0.1591 0.7527 0.0437 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1499(2) 0.67255(17) 0.14708(16) 0.0300(6) Uani 1 1 d . . . . .
H10 H 0.0664 0.6743 0.1565 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2185(2) 0.62300(16) 0.20075(14) 0.0236(5) Uani 1 1 d . . . . .
C12 C 0.1804(2) 0.57147(16) 0.27607(14) 0.0236(5) Uani 1 1 d . . . . .
C13 C 0.0650(2) 0.56655(18) 0.30874(16) 0.0304(6) Uani 1 1 d . . . . .
C14 C 0.0320(3) 0.51786(19) 0.37899(17) 0.0359(7) Uani 1 1 d . . . . .
H14 H -0.0472 0.5164 0.4000 0.043 Uiso 1 1 calc R U . . .
C15 C 0.1197(3) 0.47122(19) 0.41741(15) 0.0348(7) Uani 1 1 d . . . . .
C16 C 0.2352(3) 0.47225(17) 0.38919(14) 0.0290(6) Uani 1 1 d . . . . .
H16 H 0.2919 0.4379 0.4181 0.035 Uiso 1 1 calc R U . . .
C17 C 0.2698(2) 0.52368(16) 0.31805(14) 0.0240(5) Uani 1 1 d . . . . .
C18 C 0.4340(2) 0.42177(16) 0.24423(14) 0.0245(5) Uani 1 1 d . . . . .
C19 C 0.4163(3) 0.28633(19) 0.22189(17) 0.0446(8) Uani 1 1 d . . . . .
H19 H 0.3928 0.2414 0.2002 0.054 Uiso 1 1 calc R U . . .
C20 C 0.4852(3) 0.27522(19) 0.27714(18) 0.0480(9) Uani 1 1 d . . . . .
H20 H 0.5193 0.2210 0.3024 0.058 Uiso 1 1 calc R U . . .
C21 C 0.5557(3) 0.38588(17) 0.34336(14) 0.0285(6) Uani 1 1 d . . . . .
C22 C 0.6287(3) 0.33555(18) 0.39288(16) 0.0345(7) Uani 1 1 d . . . . .
H22 H 0.6450 0.2751 0.3942 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6771(3) 0.37676(18) 0.44056(15) 0.0303(6) Uani 1 1 d . . . . .
C24 C 0.6541(2) 0.46579(17) 0.44034(15) 0.0270(6) Uani 1 1 d . . . . .
H24 H 0.6870 0.4926 0.4738 0.032 Uiso 1 1 calc R U . . .
C25 C 0.5815(2) 0.51255(16) 0.38940(14) 0.0228(5) Uani 1 1 d . . . . .
C26 C 0.5327(2) 0.47516(16) 0.33933(13) 0.0231(5) Uani 1 1 d . . . . .
C27 C 0.4797(2) 0.63626(16) 0.31934(13) 0.0211(5) Uani 1 1 d . . . . .
C28 C 0.5669(2) 0.66777(17) 0.41333(15) 0.0274(6) Uani 1 1 d . . . . .
H28 H 0.6096 0.6608 0.4553 0.033 Uiso 1 1 calc R U . . .
C29 C 0.5151(2) 0.74184(17) 0.37723(15) 0.0283(6) Uani 1 1 d . . . . .
H29 H 0.5146 0.7978 0.3886 0.034 Uiso 1 1 calc R U . . .
C30 C 0.3168(2) 0.41830(18) 0.14012(15) 0.0270(6) Uani 1 1 d . . . . .
H30 H 0.2710 0.4682 0.1526 0.032 Uiso 1 1 calc R U . . .
C31 C 0.3996(3) 0.4577(2) 0.07264(15) 0.0343(6) Uani 1 1 d . . . . .
H31A H 0.4567 0.4988 0.0834 0.051 Uiso 1 1 calc R U . . .
H31B H 0.3539 0.4904 0.0329 0.051 Uiso 1 1 calc R U . . .
H31C H 0.4421 0.4094 0.0578 0.051 Uiso 1 1 calc R U . . .
C32 C 0.2291(3) 0.3513(2) 0.12696(17) 0.0385(7) Uani 1 1 d . . . . .
H32A H 0.2724 0.3053 0.1094 0.058 Uiso 1 1 calc R U . . .
H32B H 0.1771 0.3824 0.0902 0.058 Uiso 1 1 calc R U . . .
H32C H 0.1815 0.3231 0.1728 0.058 Uiso 1 1 calc R U . . .
C33 C 0.7614(3) 0.3248(2) 0.49120(18) 0.0402(7) Uani 1 1 d . . . . .
C34 C 0.4041(2) 0.78786(17) 0.26248(15) 0.0274(6) Uani 1 1 d . . . . .
H34 H 0.3593 0.7536 0.2354 0.033 Uiso 1 1 calc R U . . .
C35 C 0.4987(3) 0.8452(2) 0.20830(18) 0.0440(8) Uani 1 1 d . . . . .
H35A H 0.5412 0.8821 0.2328 0.066 Uiso 1 1 calc R U . . .
H35B H 0.4611 0.8841 0.1672 0.066 Uiso 1 1 calc R U . . .
H35C H 0.5546 0.8063 0.1900 0.066 Uiso 1 1 calc R U . . .
C36 C 0.3169(3) 0.8434(2) 0.29464(19) 0.0425(8) Uani 1 1 d . . . . .
H36A H 0.2566 0.8039 0.3278 0.064 Uiso 1 1 calc R U . . .
H36B H 0.2789 0.8849 0.2552 0.064 Uiso 1 1 calc R U . . .
H36C H 0.3586 0.8774 0.3219 0.064 Uiso 1 1 calc R U . . .
F1 F 0.88283(14) 0.62023(13) 0.11836(10) 0.0448(4) Uani 1 1 d . . . . .
F2 F 0.56122(15) 0.74959(11) -0.00469(9) 0.0401(4) Uani 1 1 d . . . . .
F3 F -0.02294(15) 0.61026(12) 0.26964(10) 0.0418(4) Uani 1 1 d . . . . .
F4 F 0.09026(17) 0.42178(13) 0.48781(9) 0.0486(5) Uani 1 1 d . . . . .
F5 F 0.7726(2) 0.35438(14) 0.54909(13) 0.0817(9) Uani 1 1 d . . . . .
F6 F 0.86893(19) 0.32176(19) 0.45792(14) 0.0870(9) Uani 1 1 d . . . . .
F7 F 0.72771(17) 0.23857(12) 0.51761(11) 0.0499(5) Uani 1 1 d . . . . .
Ir2 Ir 0.94301(2) 0.11096(2) 0.25593(2) 0.01627(3) Uani 1 1 d . . . . .
N6 N 0.83494(16) 0.09146(12) 0.17928(11) 0.0171(4) Uani 1 1 d . . . . .
N7 N 0.91055(19) 0.32330(13) 0.18651(12) 0.0230(5) Uani 1 1 d . . . . .
N8 N 1.01042(19) 0.28096(13) 0.28021(11) 0.0216(4) Uani 1 1 d . . . . .
N9 N 1.04597(18) -0.02192(13) 0.37233(11) 0.0199(4) Uani 1 1 d . . . . .
N10 N 0.95950(18) -0.10239(13) 0.31516(11) 0.0204(4) Uani 1 1 d . . . . .
C37 C 1.0672(2) 0.10462(15) 0.17077(13) 0.0186(5) Uani 1 1 d . . . . .
C38 C 1.1910(2) 0.09983(17) 0.16997(15) 0.0246(5) Uani 1 1 d . . . . .
H38 H 1.2290 0.1028 0.2118 0.030 Uiso 1 1 calc R U . . .
C39 C 1.2565(2) 0.09086(18) 0.10886(16) 0.0292(6) Uani 1 1 d . . . . .
C40 C 1.2099(2) 0.08905(18) 0.04480(16) 0.0291(6) Uani 1 1 d . . . . .
H40 H 1.2583 0.0849 0.0027 0.035 Uiso 1 1 calc R U . . .
C41 C 1.0888(2) 0.09368(17) 0.04576(14) 0.0243(5) Uani 1 1 d . . . . .
C42 C 1.0151(2) 0.09809(15) 0.10647(13) 0.0187(5) Uani 1 1 d . . . . .
C43 C 0.8848(2) 0.09006(15) 0.11234(13) 0.0193(5) Uani 1 1 d . . . . .
C44 C 0.8119(2) 0.07935(17) 0.05972(14) 0.0245(5) Uani 1 1 d . . . . .
H44 H 0.8449 0.0783 0.0124 0.029 Uiso 1 1 calc R U . . .
C45 C 0.6910(2) 0.07030(18) 0.07739(16) 0.0302(6) Uani 1 1 d . . . . .
H45 H 0.6407 0.0636 0.0417 0.036 Uiso 1 1 calc R U . . .
C46 C 0.6421(2) 0.07087(17) 0.14621(16) 0.0271(6) Uani 1 1 d . . . . .
H46 H 0.5589 0.0647 0.1579 0.032 Uiso 1 1 calc R U . . .
C47 C 0.7169(2) 0.08065(15) 0.19835(14) 0.0214(5) Uani 1 1 d . . . . .
C48 C 0.6854(2) 0.08060(15) 0.27483(14) 0.0217(5) Uani 1 1 d . . . . .
C49 C 0.5729(2) 0.06112(17) 0.31126(16) 0.0296(6) Uani 1 1 d . . . . .
C50 C 0.5459(3) 0.05986(18) 0.38332(17) 0.0371(7) Uani 1 1 d . . . . .
H50 H 0.4686 0.0450 0.4071 0.044 Uiso 1 1 calc R U . . .
C51 C 0.6378(3) 0.08145(18) 0.41907(15) 0.0346(7) Uani 1 1 d . . . . .
C52 C 0.7513(2) 0.10178(17) 0.38727(14) 0.0276(6) Uani 1 1 d . . . . .
H52 H 0.8108 0.1171 0.4143 0.033 Uiso 1 1 calc R U . . .
C53 C 0.7787(2) 0.09966(15) 0.31451(14) 0.0217(5) Uani 1 1 d . . . . .
C54 C 0.9490(2) 0.24841(16) 0.23285(13) 0.0181(5) Uani 1 1 d . . . . .
C55 C 0.9453(3) 0.39979(17) 0.20536(15) 0.0299(6) Uani 1 1 d . . . . .
H55 H 0.9279 0.4598 0.1812 0.036 Uiso 1 1 calc R U . . .
C56 C 1.0075(3) 0.37349(17) 0.26364(15) 0.0299(6) Uani 1 1 d . . . . .
H56 H 1.0427 0.4108 0.2887 0.036 Uiso 1 1 calc R U . . .
C57 C 1.0407(2) 0.13157(16) 0.33090(13) 0.0196(5) Uani 1 1 d . . . . .
C58 C 1.0645(2) 0.21791(16) 0.33500(13) 0.0221(5) Uani 1 1 d . . . . .
C59 C 1.1337(2) 0.23507(17) 0.38650(14) 0.0255(5) Uani 1 1 d . . . . .
H59 H 1.1510 0.2946 0.3876 0.031 Uiso 1 1 calc R U . . .
C60 C 1.1769(2) 0.16179(17) 0.43658(14) 0.0243(5) Uani 1 1 d . . . . .
C61 C 1.1518(2) 0.07315(17) 0.43650(14) 0.0235(5) Uani 1 1 d . . . . .
H61 H 1.1810 0.0239 0.4715 0.028 Uiso 1 1 calc R U . . .
C62 C 1.0830(2) 0.06045(16) 0.38347(13) 0.0206(5) Uani 1 1 d . . . . .
C63 C 0.9802(2) -0.01617(16) 0.31376(13) 0.0188(5) Uani 1 1 d . . . . .
C64 C 1.0636(2) -0.11008(16) 0.40924(14) 0.0246(5) Uani 1 1 d . . . . .
H64 H 1.1051 -0.1309 0.4516 0.030 Uiso 1 1 calc R U . . .
C65 C 1.0102(2) -0.16029(17) 0.37325(15) 0.0263(6) Uani 1 1 d . . . . .
H65 H 1.0076 -0.2238 0.3853 0.032 Uiso 1 1 calc R U . . .
C66 C 0.8423(2) 0.32440(17) 0.12372(14) 0.0260(6) Uani 1 1 d . . . . .
H66 H 0.8511 0.2651 0.1128 0.031 Uiso 0.654(6) 1 calc R U P A 1
H66' H 0.8133 0.2618 0.1293 0.031 Uiso 0.346(6) 1 calc R U P A 2
C67 C 0.8903(6) 0.3974(4) 0.0551(3) 0.0478(15) Uani 0.654(6) 1 d . . P A 1
H67A H 0.8435 0.3966 0.0143 0.072 Uiso 0.654(6) 1 calc R U P A 1
H67B H 0.8848 0.4561 0.0650 0.072 Uiso 0.654(6) 1 calc R U P A 1
H67C H 0.9733 0.3859 0.0422 0.072 Uiso 0.654(6) 1 calc R U P A 1
C68 C 0.7131(5) 0.3354(5) 0.1449(4) 0.0529(16) Uani 0.654(6) 1 d . . P A 1
H68A H 0.6672 0.3362 0.1034 0.079 Uiso 0.654(6) 1 calc R U P A 1
H68B H 0.6853 0.2853 0.1866 0.079 Uiso 0.654(6) 1 calc R U P A 1
H68C H 0.7028 0.3918 0.1584 0.079 Uiso 0.654(6) 1 calc R U P A 1
C67' C 0.9262(11) 0.3503(8) 0.0568(6) 0.0478(15) Uani 0.346(6) 1 d . . P A 2
H67D H 0.8838 0.3518 0.0138 0.072 Uiso 0.346(6) 1 calc R U P A 2
H67E H 0.9608 0.4097 0.0520 0.072 Uiso 0.346(6) 1 calc R U P A 2
H67F H 0.9894 0.3066 0.0605 0.072 Uiso 0.346(6) 1 calc R U P A 2
C68' C 0.7362(10) 0.3836(9) 0.1182(8) 0.0529(16) Uani 0.346(6) 1 d . . P A 2
H68D H 0.6954 0.3810 0.0755 0.079 Uiso 0.346(6) 1 calc R U P A 2
H68E H 0.6820 0.3629 0.1626 0.079 Uiso 0.346(6) 1 calc R U P A 2
H68F H 0.7621 0.4455 0.1131 0.079 Uiso 0.346(6) 1 calc R U P A 2
C69 C 1.2568(3) 0.17935(19) 0.48998(16) 0.0328(6) Uani 1 1 d . . . . .
C70 C 0.9018(2) -0.12938(17) 0.25727(15) 0.0273(6) Uani 1 1 d . . . . .
H70 H 0.8565 -0.0773 0.2304 0.033 Uiso 1 1 calc R U . . .
C71 C 0.9954(3) -0.1512(2) 0.20336(17) 0.0424(8) Uani 1 1 d . . . . .
H71A H 1.0499 -0.0997 0.1837 0.064 Uiso 1 1 calc R U . . .
H71B H 0.9573 -0.1649 0.1632 0.064 Uiso 1 1 calc R U . . .
H71C H 1.0396 -0.2032 0.2283 0.064 Uiso 1 1 calc R U . . .
C72 C 0.8145(3) -0.2070(2) 0.29074(18) 0.0404(7) Uani 1 1 d . . . . .
H72A H 0.8577 -0.2601 0.3147 0.061 Uiso 1 1 calc R U . . .
H72B H 0.7715 -0.2201 0.2522 0.061 Uiso 1 1 calc R U . . .
H72C H 0.7582 -0.1909 0.3269 0.061 Uiso 1 1 calc R U . . .
F8 F 1.37647(13) 0.08267(13) 0.11012(10) 0.0462(5) Uani 1 1 d . . . . .
F9 F 1.04180(14) 0.09443(11) -0.01817(8) 0.0339(4) Uani 1 1 d . . . . .
F10 F 0.48113(14) 0.04307(12) 0.27515(10) 0.0419(4) Uani 1 1 d . . . . .
F11 F 0.61481(18) 0.08129(13) 0.49072(9) 0.0503(5) Uani 1 1 d . . . . .
F12 F 1.36811(17) 0.1954(2) 0.46234(13) 0.0841(9) Uani 1 1 d . . . . .
F13 F 1.2563(2) 0.11270(12) 0.55111(11) 0.0616(6) Uani 1 1 d . . . . .
F14 F 1.22613(17) 0.25120(12) 0.51277(10) 0.0445(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C26 1.966(2) . ?
Ir1 C27 2.051(2) . ?
Ir1 C18 2.055(2) . ?
Ir1 N1 2.058(2) . ?
Ir1 C17 2.067(3) . ?
Ir1 C1 2.075(3) . ?
N1 C7 1.355(3) . ?
N1 C11 1.364(3) . ?
N2 C18 1.351(3) . ?
N2 C19 1.395(4) . ?
N2 C30 1.474(3) . ?
N3 C18 1.376(3) . ?
N3 C20 1.387(3) . ?
N3 C21 1.411(3) . ?
N4 C27 1.377(3) . ?
N4 C28 1.390(3) . ?
N4 C25 1.421(3) . ?
N5 C27 1.354(3) . ?
N5 C29 1.393(3) . ?
N5 C34 1.475(3) . ?
C1 C2 1.401(4) . ?
C1 C6 1.429(3) . ?
C2 C3 1.363(4) . ?
C2 H2 0.9500 . ?
C3 F1 1.368(3) . ?
C3 C4 1.381(4) . ?
C4 C5 1.372(4) . ?
C4 H4 0.9500 . ?
C5 F2 1.365(3) . ?
C5 C6 1.393(4) . ?
C6 C7 1.476(4) . ?
C7 C8 1.395(4) . ?
C8 C9 1.377(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.471(4) . ?
C12 C13 1.393(4) . ?
C12 C17 1.427(4) . ?
C13 F3 1.365(3) . ?
C13 C14 1.369(4) . ?
C14 C15 1.373(4) . ?
C14 H14 0.9500 . ?
C15 F4 1.367(3) . ?
C15 C16 1.371(4) . ?
C16 C17 1.399(4) . ?
C16 H16 0.9500 . ?
C19 C20 1.338(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.386(4) . ?
C21 C26 1.391(3) . ?
C22 C23 1.390(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.404(4) . ?
C23 C33 1.494(4) . ?
C24 C25 1.379(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C28 C29 1.335(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.511(4) . ?
C30 C32 1.521(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 F5 1.318(4) . ?
C33 F6 1.332(4) . ?
C33 F7 1.340(4) . ?
C34 C36 1.507(4) . ?
C34 C35 1.525(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Ir2 C57 1.971(2) . ?
Ir2 C63 2.047(2) . ?
Ir2 C54 2.057(2) . ?
Ir2 N6 2.0664(19) . ?
Ir2 C53 2.071(2) . ?
Ir2 C37 2.078(2) . ?
N6 C47 1.355(3) . ?
N6 C43 1.356(3) . ?
N7 C54 1.354(3) . ?
N7 C55 1.395(3) . ?
N7 C66 1.475(3) . ?
N8 C54 1.381(3) . ?
N8 C56 1.385(3) . ?
N8 C58 1.408(3) . ?
N9 C63 1.378(3) . ?
N9 C64 1.382(3) . ?
N9 C62 1.419(3) . ?
N10 C63 1.350(3) . ?
N10 C65 1.392(3) . ?
N10 C70 1.480(3) . ?
C37 C38 1.405(3) . ?
C37 C42 1.432(3) . ?
C38 C39 1.366(4) . ?
C38 H38 0.9500 . ?
C39 F8 1.368(3) . ?
C39 C40 1.378(4) . ?
C40 C41 1.373(4) . ?
C40 H40 0.9500 . ?
C41 F9 1.368(3) . ?
C41 C42 1.385(3) . ?
C42 C43 1.475(3) . ?
C43 C44 1.396(3) . ?
C44 C45 1.381(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.398(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.470(4) . ?
C48 C49 1.392(4) . ?
C48 C53 1.427(3) . ?
C49 F10 1.364(3) . ?
C49 C50 1.376(4) . ?
C50 C51 1.381(4) . ?
C50 H50 0.9500 . ?
C51 F11 1.367(3) . ?
C51 C52 1.374(4) . ?
C52 C53 1.403(4) . ?
C52 H52 0.9500 . ?
C55 C56 1.337(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.390(3) . ?
C57 C62 1.392(3) . ?
C58 C59 1.386(3) . ?
C59 C60 1.392(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.404(4) . ?
C60 C69 1.495(3) . ?
C61 C62 1.382(3) . ?
C61 H61 0.9500 . ?
C64 C65 1.342(4) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C67' 1.486(12) . ?
C66 C68' 1.507(13) . ?
C66 C68 1.508(6) . ?
C66 C67 1.540(6) . ?
C66 H66 1.0000 . ?
C66 H66' 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C67' H67D 0.9800 . ?
C67' H67E 0.9800 . ?
C67' H67F 0.9800 . ?
C68' H68D 0.9800 . ?
C68' H68E 0.9800 . ?
C68' H68F 0.9800 . ?
C69 F12 1.323(4) . ?
C69 F13 1.333(3) . ?
C69 F14 1.335(3) . ?
C70 C71 1.515(4) . ?
C70 C72 1.523(4) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?

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
C26 Ir1 C27 77.11(10) . . ?
C26 Ir1 C18 77.76(10) . . ?
C27 Ir1 C18 154.82(10) . . ?
C26 Ir1 N1 179.68(9) . . ?
C27 Ir1 N1 102.58(9) . . ?
C18 Ir1 N1 102.55(9) . . ?
C26 Ir1 C17 100.79(11) . . ?
C27 Ir1 C17 91.84(9) . . ?
C18 Ir1 C17 91.24(10) . . ?
N1 Ir1 C17 79.29(9) . . ?
C26 Ir1 C1 100.67(10) . . ?
C27 Ir1 C1 91.27(9) . . ?
C18 Ir1 C1 94.95(10) . . ?
N1 Ir1 C1 79.24(9) . . ?
C17 Ir1 C1 158.47(10) . . ?
C7 N1 C11 122.7(2) . . ?
C7 N1 Ir1 118.98(17) . . ?
C11 N1 Ir1 118.32(17) . . ?
C18 N2 C19 111.1(2) . . ?
C18 N2 C30 123.8(2) . . ?
C19 N2 C30 125.0(2) . . ?
C18 N3 C20 111.1(2) . . ?
C18 N3 C21 117.2(2) . . ?
C20 N3 C21 131.6(2) . . ?
C27 N4 C28 111.0(2) . . ?
C27 N4 C25 116.8(2) . . ?
C28 N4 C25 132.2(2) . . ?
C27 N5 C29 110.6(2) . . ?
C27 N5 C34 123.6(2) . . ?
C29 N5 C34 125.4(2) . . ?
C2 C1 C6 117.8(2) . . ?
C2 C1 Ir1 129.55(19) . . ?
C6 C1 Ir1 112.66(18) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 F1 119.4(2) . . ?
C2 C3 C4 123.9(3) . . ?
F1 C3 C4 116.7(2) . . ?
C5 C4 C3 116.0(3) . . ?
C5 C4 H4 122.0 . . ?
C3 C4 H4 122.0 . . ?
F2 C5 C4 116.2(2) . . ?
F2 C5 C6 120.0(2) . . ?
C4 C5 C6 123.8(3) . . ?
C5 C6 C1 118.4(2) . . ?
C5 C6 C7 124.5(2) . . ?
C1 C6 C7 117.1(2) . . ?
N1 C7 C8 119.2(2) . . ?
N1 C7 C6 112.0(2) . . ?
C8 C7 C6 128.8(2) . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 121.4(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 119.0(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
N1 C11 C10 118.8(2) . . ?
N1 C11 C12 112.5(2) . . ?
C10 C11 C12 128.7(2) . . ?
C13 C12 C17 118.5(2) . . ?
C13 C12 C11 125.0(2) . . ?
C17 C12 C11 116.6(2) . . ?
F3 C13 C14 116.4(3) . . ?
F3 C13 C12 119.9(3) . . ?
C14 C13 C12 123.7(3) . . ?
C13 C14 C15 116.4(3) . . ?
C13 C14 H14 121.8 . . ?
C15 C14 H14 121.8 . . ?
F4 C15 C16 118.3(3) . . ?
F4 C15 C14 118.2(3) . . ?
C16 C15 C14 123.5(3) . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 117.7(2) . . ?
C16 C17 Ir1 129.1(2) . . ?
C12 C17 Ir1 113.21(18) . . ?
N2 C18 N3 103.9(2) . . ?
N2 C18 Ir1 141.83(19) . . ?
N3 C18 Ir1 114.14(17) . . ?
C20 C19 N2 107.3(2) . . ?
C20 C19 H19 126.4 . . ?
N2 C19 H19 126.4 . . ?
C19 C20 N3 106.6(3) . . ?
C19 C20 H20 126.7 . . ?
N3 C20 H20 126.7 . . ?
C22 C21 C26 122.2(2) . . ?
C22 C21 N3 127.5(2) . . ?
C26 C21 N3 110.3(2) . . ?
C21 C22 C23 117.6(2) . . ?
C21 C22 H22 121.2 . . ?
C23 C22 H22 121.2 . . ?
C22 C23 C24 122.6(2) . . ?
C22 C23 C33 118.0(2) . . ?
C24 C23 C33 119.3(3) . . ?
C25 C24 C23 117.0(2) . . ?
C25 C24 H24 121.5 . . ?
C23 C24 H24 121.5 . . ?
C24 C25 C26 122.7(2) . . ?
C24 C25 N4 128.0(2) . . ?
C26 C25 N4 109.3(2) . . ?
C21 C26 C25 117.8(2) . . ?
C21 C26 Ir1 120.51(19) . . ?
C25 C26 Ir1 121.68(18) . . ?
N5 C27 N4 104.2(2) . . ?
N5 C27 Ir1 140.81(19) . . ?
N4 C27 Ir1 115.02(16) . . ?
C29 C28 N4 106.4(2) . . ?
C29 C28 H28 126.8 . . ?
N4 C28 H28 126.8 . . ?
C28 C29 N5 107.9(2) . . ?
C28 C29 H29 126.1 . . ?
N5 C29 H29 126.1 . . ?
N2 C30 C31 109.9(2) . . ?
N2 C30 C32 110.8(2) . . ?
C31 C30 C32 111.5(2) . . ?
N2 C30 H30 108.2 . . ?
C31 C30 H30 108.2 . . ?
C32 C30 H30 108.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F5 C33 F6 108.2(3) . . ?
F5 C33 F7 105.5(3) . . ?
F6 C33 F7 103.9(3) . . ?
F5 C33 C23 113.9(3) . . ?
F6 C33 C23 112.6(3) . . ?
F7 C33 C23 112.0(3) . . ?
N5 C34 C36 111.7(2) . . ?
N5 C34 C35 109.4(2) . . ?
C36 C34 C35 112.4(2) . . ?
N5 C34 H34 107.7 . . ?
C36 C34 H34 107.7 . . ?
C35 C34 H34 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C57 Ir2 C63 77.07(9) . . ?
C57 Ir2 C54 77.52(9) . . ?
C63 Ir2 C54 154.58(9) . . ?
C57 Ir2 N6 177.71(9) . . ?
C63 Ir2 N6 103.84(8) . . ?
C54 Ir2 N6 101.53(8) . . ?
C57 Ir2 C53 98.74(10) . . ?
C63 Ir2 C53 89.79(9) . . ?
C54 Ir2 C53 93.48(9) . . ?
N6 Ir2 C53 79.20(9) . . ?
C57 Ir2 C37 103.37(9) . . ?
C63 Ir2 C37 91.34(9) . . ?
C54 Ir2 C37 95.05(9) . . ?
N6 Ir2 C37 78.75(8) . . ?
C53 Ir2 C37 157.54(10) . . ?
C47 N6 C43 122.9(2) . . ?
C47 N6 Ir2 118.28(17) . . ?
C43 N6 Ir2 118.82(15) . . ?
C54 N7 C55 111.0(2) . . ?
C54 N7 C66 124.8(2) . . ?
C55 N7 C66 124.3(2) . . ?
C54 N8 C56 111.5(2) . . ?
C54 N8 C58 117.23(19) . . ?
C56 N8 C58 131.3(2) . . ?
C63 N9 C64 111.3(2) . . ?
C63 N9 C62 116.4(2) . . ?
C64 N9 C62 132.3(2) . . ?
C63 N10 C65 110.9(2) . . ?
C63 N10 C70 123.3(2) . . ?
C65 N10 C70 125.5(2) . . ?
C38 C37 C42 117.4(2) . . ?
C38 C37 Ir2 129.18(19) . . ?
C42 C37 Ir2 113.29(16) . . ?
C39 C38 C37 119.8(2) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 F8 119.0(2) . . ?
C38 C39 C40 124.3(2) . . ?
F8 C39 C40 116.7(2) . . ?
C41 C40 C39 115.7(2) . . ?
C41 C40 H40 122.2 . . ?
C39 C40 H40 122.2 . . ?
F9 C41 C40 116.2(2) . . ?
F9 C41 C42 120.0(2) . . ?
C40 C41 C42 123.8(2) . . ?
C41 C42 C37 118.8(2) . . ?
C41 C42 C43 124.8(2) . . ?
C37 C42 C43 116.3(2) . . ?
N6 C43 C44 119.0(2) . . ?
N6 C43 C42 112.6(2) . . ?
C44 C43 C42 128.4(2) . . ?
C45 C44 C43 119.1(2) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C46 C45 C44 121.0(2) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 119.0(2) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
N6 C47 C46 119.0(2) . . ?
N6 C47 C48 112.6(2) . . ?
C46 C47 C48 128.4(2) . . ?
C49 C48 C53 118.3(2) . . ?
C49 C48 C47 124.9(2) . . ?
C53 C48 C47 116.8(2) . . ?
F10 C49 C50 116.1(2) . . ?
F10 C49 C48 120.1(3) . . ?
C50 C49 C48 123.8(3) . . ?
C49 C50 C51 116.1(3) . . ?
C49 C50 H50 122.0 . . ?
C51 C50 H50 122.0 . . ?
F11 C51 C52 118.1(3) . . ?
F11 C51 C50 118.0(3) . . ?
C52 C51 C50 124.0(3) . . ?
C51 C52 C53 119.4(3) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C48 118.4(2) . . ?
C52 C53 Ir2 128.6(2) . . ?
C48 C53 Ir2 112.85(18) . . ?
N7 C54 N8 103.56(19) . . ?
N7 C54 Ir2 142.25(18) . . ?
N8 C54 Ir2 114.17(16) . . ?
C56 C55 N7 107.7(2) . . ?
C56 C55 H55 126.2 . . ?
N7 C55 H55 126.2 . . ?
C55 C56 N8 106.2(2) . . ?
C55 C56 H56 126.9 . . ?
N8 C56 H56 126.9 . . ?
C58 C57 C62 117.9(2) . . ?
C58 C57 Ir2 120.75(18) . . ?
C62 C57 Ir2 121.30(17) . . ?
C59 C58 C57 122.4(2) . . ?
C59 C58 N8 127.3(2) . . ?
C57 C58 N8 110.3(2) . . ?
C58 C59 C60 117.5(2) . . ?
C58 C59 H59 121.2 . . ?
C60 C59 H59 121.2 . . ?
C59 C60 C61 122.3(2) . . ?
C59 C60 C69 118.1(2) . . ?
C61 C60 C69 119.5(2) . . ?
C62 C61 C60 117.4(2) . . ?
C62 C61 H61 121.3 . . ?
C60 C61 H61 121.3 . . ?
C61 C62 C57 122.4(2) . . ?
C61 C62 N9 127.8(2) . . ?
C57 C62 N9 109.8(2) . . ?
N10 C63 N9 103.9(2) . . ?
N10 C63 Ir2 140.60(18) . . ?
N9 C63 Ir2 115.45(16) . . ?
C65 C64 N9 106.2(2) . . ?
C65 C64 H64 126.9 . . ?
N9 C64 H64 126.9 . . ?
C64 C65 N10 107.6(2) . . ?
C64 C65 H65 126.2 . . ?
N10 C65 H65 126.2 . . ?
N7 C66 C67' 107.2(4) . . ?
N7 C66 C68' 114.1(5) . . ?
C67' C66 C68' 112.2(7) . . ?
N7 C66 C68 109.0(3) . . ?
N7 C66 C67 111.3(3) . . ?
C68 C66 C67 112.5(4) . . ?
N7 C66 H66 108.0 . . ?
C68 C66 H66 108.0 . . ?
C67 C66 H66 108.0 . . ?
N7 C66 H66' 107.7 . . ?
C67' C66 H66' 107.7 . . ?
C68' C66 H66' 107.7 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C67' H67D 109.5 . . ?
C66 C67' H67E 109.5 . . ?
H67D C67' H67E 109.5 . . ?
C66 C67' H67F 109.5 . . ?
H67D C67' H67F 109.5 . . ?
H67E C67' H67F 109.5 . . ?
C66 C68' H68D 109.5 . . ?
C66 C68' H68E 109.5 . . ?
H68D C68' H68E 109.5 . . ?
C66 C68' H68F 109.5 . . ?
H68D C68' H68F 109.5 . . ?
H68E C68' H68F 109.5 . . ?
F12 C69 F13 107.4(3) . . ?
F12 C69 F14 104.9(2) . . ?
F13 C69 F14 104.7(2) . . ?
F12 C69 C60 113.0(2) . . ?
F13 C69 C60 113.4(2) . . ?
F14 C69 C60 112.7(2) . . ?
N10 C70 C71 109.6(2) . . ?
N10 C70 C72 110.6(2) . . ?
C71 C70 C72 112.4(2) . . ?
N10 C70 H70 108.0 . . ?
C71 C70 H70 108.0 . . ?
C72 C70 H70 108.0 . . ?
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 . . ?

_refine_diff_density_max         0.781
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.086

