# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_s3640-sm
_audit_block_doi                 10.5517/cc1j7t7t
_database_code_depnum_ccdc_archive 'CCDC 1407686'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2015-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"[4,4'-bis(tert-butyl)-2,2'-bipyridyl] bis[1-methyl-3-(2-pyridyl)pyridin-4-yl-ium-C4,N?]iridium(III) tris(hexafluorophosphate) tris(acetone) solvate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H44 Ir N6, 3(F6 P), 3(C3 H6 O)'
_chemical_formula_sum            'C49 H62 F18 Ir N6 O3 P3'
_chemical_formula_weight         1410.16

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  -P2yn

loop_
_symmetry_equiv_pos_as_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                   10.5238(2)
_cell_length_b                   43.9969(15)
_cell_length_c                   12.3994(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.663(2)
_cell_angle_gamma                90.00
_cell_volume                     5659.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    47300
_cell_measurement_theta_min      2.9246
_cell_measurement_theta_max      28.5956

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2824
_exptl_absorpt_coefficient_mu    2.550
_exptl_absorpt_correction_T_min  0.57286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3367
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            111160
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         25.03
_reflns_number_total             9978
_reflns_number_gt                8845
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_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)+(0.0266P)²+77.9776P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9978
_refine_ls_number_parameters     876
_refine_ls_number_restraints     1008
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0793
_refine_ls_wR_factor_ref         0.1610
_refine_ls_wR_factor_gt          0.1556
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.19910(3) 0.373388(11) 0.80083(3) 0.04421(15) Uani 1 1 d U . .
N1 N 0.2196(8) 0.3373(3) 0.6997(7) 0.062(2) Uani 1 1 d U A .
N3 N 0.1922(7) 0.4072(2) 0.9126(6) 0.0451(18) Uani 1 1 d U A .
N5 N 0.2184(7) 0.4086(2) 0.6870(6) 0.0439(18) Uani 1 1 d U A .
N6 N 0.0089(7) 0.37854(19) 0.7123(5) 0.0349(16) Uani 1 1 d U A .
C1 C 0.2520(10) 0.3404(4) 0.5997(9) 0.072(3) Uani 1 1 d U . .
H1 H 0.2637 0.3596 0.5713 0.086 Uiso 1 1 calc R A .
C2 C 0.2678(14) 0.3141(5) 0.5393(12) 0.098(4) Uani 1 1 d U A .
H2 H 0.2852 0.3154 0.4683 0.118 Uiso 1 1 calc R . .
C3 C 0.2566(19) 0.2863(5) 0.5890(15) 0.122(5) Uani 1 1 d U . .
H3 H 0.2724 0.2687 0.5518 0.146 Uiso 1 1 calc R A .
C4 C 0.2231(19) 0.2836(4) 0.6913(15) 0.119(5) Uani 1 1 d U A .
H4 H 0.2136 0.2647 0.7221 0.142 Uiso 1 1 calc R . .
C5 C 0.2043(15) 0.3098(4) 0.7460(12) 0.084(3) Uani 1 1 d U . .
C17 C 0.4090(9) 0.3918(3) 0.9670(8) 0.061(3) Uani 1 1 d DU . .
C18 C 0.3815(9) 0.3715(3) 0.8801(7) 0.060(3) Uani 1 1 d DU A .
C19 C 0.4812(10) 0.3520(4) 0.8625(9) 0.075(3) Uani 1 1 d DU . .
H19 H 0.4667 0.3382 0.8049 0.090 Uiso 1 1 calc R A .
C20 C 0.5977(10) 0.3528(3) 0.9274(10) 0.073(3) Uani 1 1 d DU A .
H20 H 0.6618 0.3392 0.9159 0.088 Uiso 1 1 calc R . .
N4 N 0.6209(8) 0.3734(3) 1.0088(8) 0.073(3) Uani 1 1 d DU . .
C21 C 0.5307(10) 0.3925(4) 1.0315(9) 0.072(3) Uani 1 1 d DU A .
H21 H 0.5487 0.4061 1.0895 0.087 Uiso 1 1 calc R . .
C22 C 0.7499(11) 0.3732(4) 1.0820(11) 0.082(4) Uani 1 1 d DU A .
H22A H 0.7519 0.3572 1.1352 0.123 Uiso 1 1 calc R . .
H22B H 0.7639 0.3924 1.1188 0.123 Uiso 1 1 calc R . .
H22C H 0.8163 0.3697 1.0390 0.123 Uiso 1 1 calc R . .
C6 C 0.183(2) 0.3136(5) 0.8664(15) 0.065(3) Uani 0.567(9) 1 d PDU A 1
C7 C 0.168(2) 0.3427(4) 0.9040(16) 0.052(2) Uani 0.567(9) 1 d PDU A 1
C8 C 0.135(3) 0.3450(4) 1.0088(16) 0.051(3) Uani 0.567(9) 1 d PDU A 1
H8 H 0.1235 0.3642 1.0371 0.061 Uiso 0.567(9) 1 calc PR A 1
C9 C 0.120(2) 0.3204(4) 1.0699(15) 0.052(4) Uani 0.567(9) 1 d PDU A 1
H9 H 0.0997 0.3226 1.1398 0.062 Uiso 0.567(9) 1 calc PR A 1
N2 N 0.1333(18) 0.2926(4) 1.0285(13) 0.058(4) Uani 0.567(9) 1 d PDU A 1
C10 C 0.163(2) 0.2884(5) 0.9294(15) 0.065(4) Uani 0.567(9) 1 d PDU A 1
H10 H 0.1712 0.2689 0.9027 0.078 Uiso 0.567(9) 1 calc PR A 1
C11 C 0.114(3) 0.2650(5) 1.0943(19) 0.084(6) Uani 0.567(9) 1 d PDU A 1
H11A H 0.1590 0.2676 1.1679 0.125 Uiso 0.567(9) 1 calc PR A 1
H11B H 0.1480 0.2475 1.0623 0.125 Uiso 0.567(9) 1 calc PR A 1
H11C H 0.0241 0.2622 1.0950 0.125 Uiso 0.567(9) 1 calc PR A 1
C6B C 0.149(3) 0.3069(6) 0.838(2) 0.065(3) Uani 0.433(9) 1 d PDU A 2
C7B C 0.155(3) 0.3347(6) 0.890(2) 0.052(2) Uani 0.433(9) 1 d PDU A 2
C8B C 0.119(3) 0.3348(5) 0.994(2) 0.051(3) Uani 0.433(9) 1 d PDU A 2
H8B H 0.1213 0.3530 1.0325 0.061 Uiso 0.433(9) 1 calc PR A 2
C9B C 0.082(3) 0.3093(6) 1.041(2) 0.062(5) Uani 0.433(9) 1 d PDU A 2
H9B H 0.0606 0.3100 1.1103 0.074 Uiso 0.433(9) 1 calc PR A 2
N2B N 0.077(2) 0.2831(5) 0.986(2) 0.069(4) Uani 0.433(9) 1 d PDU A 2
C10B C 0.109(3) 0.2809(6) 0.887(2) 0.073(5) Uani 0.433(9) 1 d PDU A 2
H10B H 0.1044 0.2623 0.8512 0.087 Uiso 0.433(9) 1 calc PR A 2
C11B C 0.038(4) 0.2543(7) 1.037(3) 0.104(10) Uani 0.433(9) 1 d PDU A 2
H11D H 0.0382 0.2378 0.9865 0.155 Uiso 0.433(9) 1 calc PR A 2
H11E H -0.0475 0.2567 1.0538 0.155 Uiso 0.433(9) 1 calc PR A 2
H11F H 0.0970 0.2501 1.1028 0.155 Uiso 0.433(9) 1 calc PR A 2
C12 C 0.0900(9) 0.4247(3) 0.9164(8) 0.055(3) Uani 1 1 d U . .
H12 H 0.0147 0.4212 0.8669 0.066 Uiso 1 1 calc R A .
C13 C 0.0920(11) 0.4482(3) 0.9922(9) 0.066(3) Uani 1 1 d U A .
H13 H 0.0190 0.4599 0.9950 0.079 Uiso 1 1 calc R . .
C14 C 0.2054(12) 0.4535(4) 1.0627(10) 0.078(3) Uani 1 1 d U . .
H14 H 0.2101 0.4694 1.1130 0.093 Uiso 1 1 calc R A .
C15 C 0.3111(11) 0.4358(4) 1.0593(9) 0.073(3) Uani 1 1 d U A .
H15 H 0.3872 0.4393 1.1079 0.088 Uiso 1 1 calc R . .
C16 C 0.3044(9) 0.4129(3) 0.9841(8) 0.057(2) Uani 1 1 d U A .
C23 C 0.3256(8) 0.4248(3) 0.6816(8) 0.049(2) Uani 1 1 d U . .
H23 H 0.4005 0.4200 0.7298 0.059 Uiso 1 1 calc R A .
C24 C 0.3303(8) 0.4477(3) 0.6095(8) 0.047(2) Uani 1 1 d U A .
H24 H 0.4065 0.4585 0.6108 0.057 Uiso 1 1 calc R . .
C25 C 0.2218(8) 0.4553(3) 0.5333(8) 0.044(2) Uani 1 1 d U . .
C26 C 0.1111(8) 0.4391(2) 0.5400(7) 0.040(2) Uani 1 1 d U A .
H26 H 0.0352 0.4438 0.4930 0.047 Uiso 1 1 calc R . .
C27 C 0.1108(8) 0.4160(2) 0.6150(7) 0.037(2) Uani 1 1 d U . .
C28 C -0.0048(8) 0.3976(2) 0.6249(7) 0.0339(18) Uani 1 1 d U A .
C29 C -0.1189(8) 0.3987(2) 0.5516(7) 0.036(2) Uani 1 1 d U . .
H29 H -0.1256 0.4116 0.4915 0.043 Uiso 1 1 calc R A .
C30 C -0.2242(8) 0.3809(2) 0.5658(7) 0.0327(18) Uani 1 1 d U A .
C31 C -0.2078(9) 0.3628(2) 0.6580(7) 0.037(2) Uani 1 1 d U . .
H31 H -0.2762 0.3511 0.6731 0.045 Uiso 1 1 calc R A .
C32 C -0.0920(8) 0.3620(2) 0.7278(7) 0.039(2) Uani 1 1 d U A .
H32 H -0.0837 0.3492 0.7885 0.047 Uiso 1 1 calc R . .
C33 C 0.2304(9) 0.4799(3) 0.4491(8) 0.045(2) Uani 1 1 d U A .
C34 C 0.3337(10) 0.4704(3) 0.3803(9) 0.054(3) Uani 1 1 d U . .
H34A H 0.4164 0.4694 0.4266 0.081 Uiso 1 1 calc R A .
H34B H 0.3365 0.4851 0.3234 0.081 Uiso 1 1 calc R . .
H34C H 0.3122 0.4508 0.3482 0.081 Uiso 1 1 calc R . .
C35 C 0.1029(9) 0.4847(3) 0.3712(8) 0.048(3) Uani 1 1 d U . .
H35A H 0.0772 0.4660 0.3339 0.072 Uiso 1 1 calc R A .
H35B H 0.1137 0.5001 0.3185 0.072 Uiso 1 1 calc R . .
H35C H 0.0377 0.4910 0.4121 0.072 Uiso 1 1 calc R . .
C36 C 0.2695(10) 0.5103(3) 0.5077(10) 0.059(3) Uani 1 1 d U . .
H36A H 0.2044 0.5163 0.5491 0.088 Uiso 1 1 calc R A .
H36B H 0.2784 0.5256 0.4544 0.088 Uiso 1 1 calc R . .
H36C H 0.3501 0.5078 0.5561 0.088 Uiso 1 1 calc R . .
C37 C -0.3496(8) 0.3819(2) 0.4822(8) 0.041(2) Uani 1 1 d U . .
C38 C -0.4487(14) 0.3603(5) 0.5182(13) 0.066(4) Uani 0.755(13) 1 d PU A 1
H38A H -0.4138 0.3401 0.5254 0.100 Uiso 0.755(13) 1 calc PR A 1
H38B H -0.5259 0.3604 0.4646 0.100 Uiso 0.755(13) 1 calc PR A 1
H38C H -0.4684 0.3669 0.5874 0.100 Uiso 0.755(13) 1 calc PR A 1
C39 C -0.3174(12) 0.3710(3) 0.3723(10) 0.041(3) Uani 0.755(13) 1 d PU A 1
H39A H -0.2486 0.3831 0.3531 0.062 Uiso 0.755(13) 1 calc PR A 1
H39B H -0.3922 0.3730 0.3166 0.062 Uiso 0.755(13) 1 calc PR A 1
H39C H -0.2911 0.3501 0.3784 0.062 Uiso 0.755(13) 1 calc PR A 1
C40 C -0.3976(12) 0.4139(4) 0.4716(12) 0.054(4) Uani 0.755(13) 1 d PU A 1
H40A H -0.3992 0.4222 0.5431 0.081 Uiso 0.755(13) 1 calc PR A 1
H40B H -0.4831 0.4142 0.4298 0.081 Uiso 0.755(13) 1 calc PR A 1
H40C H -0.3415 0.4259 0.4352 0.081 Uiso 0.755(13) 1 calc PR A 1
C38B C -0.402(4) 0.3501(11) 0.449(4) 0.051(8) Uani 0.245(13) 1 d PU A 2
H38D H -0.4815 0.3519 0.3991 0.077 Uiso 0.245(13) 1 calc PR A 2
H38E H -0.4165 0.3393 0.5134 0.077 Uiso 0.245(13) 1 calc PR A 2
H38F H -0.3404 0.3392 0.4150 0.077 Uiso 0.245(13) 1 calc PR A 2
C39B C -0.343(4) 0.3999(12) 0.377(4) 0.055(8) Uani 0.245(13) 1 d PU A 2
H39D H -0.2688 0.3937 0.3477 0.082 Uiso 0.245(13) 1 calc PR A 2
H39E H -0.3375 0.4212 0.3939 0.082 Uiso 0.245(13) 1 calc PR A 2
H39F H -0.4196 0.3960 0.3249 0.082 Uiso 0.245(13) 1 calc PR A 2
C40B C -0.456(4) 0.3975(11) 0.537(4) 0.048(8) Uani 0.245(13) 1 d PU A 2
H40D H -0.4370 0.4188 0.5463 0.072 Uiso 0.245(13) 1 calc PR A 2
H40E H -0.4576 0.3884 0.6069 0.072 Uiso 0.245(13) 1 calc PR A 2
H40F H -0.5382 0.3950 0.4911 0.072 Uiso 0.245(13) 1 calc PR A 2
P1 P 0.6150(3) 0.12086(9) 0.8019(2) 0.0627(9) Uani 1 1 d D . .
F1 F 0.6886(8) 0.1523(2) 0.7981(6) 0.111(4) Uani 1 1 d D . .
F2 F 0.6857(12) 0.1073(4) 0.7149(7) 0.191(8) Uani 1 1 d D . .
F3 F 0.7267(7) 0.1082(3) 0.8933(6) 0.104(3) Uani 1 1 d D . .
F4 F 0.5329(11) 0.0902(2) 0.8101(7) 0.122(4) Uani 1 1 d D . .
F5 F 0.5455(7) 0.13392(17) 0.8930(6) 0.0686(19) Uani 1 1 d D . .
F6 F 0.5035(6) 0.13368(19) 0.7123(6) 0.079(2) Uani 1 1 d D . .
P2 P 0.2063(2) 0.05651(9) 0.3329(2) 0.0561(9) Uani 1 1 d D . .
F7 F 0.2953(6) 0.0756(2) 0.4253(6) 0.096(3) Uani 1 1 d D . .
F8 F 0.3055(6) 0.06205(19) 0.2538(5) 0.075(2) Uani 1 1 d D . .
F9 F 0.2740(8) 0.0271(2) 0.3743(6) 0.097(3) Uani 1 1 d D . .
F10 F 0.1154(6) 0.03947(16) 0.2398(6) 0.0653(18) Uani 1 1 d D . .
F11 F 0.1029(7) 0.05258(19) 0.4107(7) 0.085(2) Uani 1 1 d D . .
F12 F 0.1338(6) 0.08802(17) 0.2920(6) 0.071(2) Uani 1 1 d D . .
P3 P 0.2866(8) 0.22191(19) 1.3587(7) 0.074(2) Uani 0.567(9) 1 d PDU A 1
F13 F 0.326(2) 0.2243(5) 1.2442(15) 0.138(6) Uani 0.567(9) 1 d PDU A 1
F14 F 0.3483(14) 0.1905(3) 1.3866(13) 0.086(4) Uani 0.567(9) 1 d PDU A 1
F15 F 0.1641(12) 0.2091(3) 1.3224(16) 0.101(5) Uani 0.567(9) 1 d PDU A 1
F16 F 0.261(2) 0.2211(3) 1.4767(12) 0.121(5) Uani 0.567(9) 1 d PDU A 1
F17 F 0.2080(19) 0.2535(3) 1.3445(14) 0.109(5) Uani 0.567(9) 1 d PDU A 1
F18 F 0.4153(18) 0.2407(5) 1.4070(19) 0.159(7) Uani 0.567(9) 1 d PDU A 1
P3B P 0.2606(12) 0.2279(2) 1.2954(11) 0.087(3) Uani 0.433(9) 1 d PDU A 2
F13B F 0.383(2) 0.2230(7) 1.237(3) 0.140(8) Uani 0.433(9) 1 d PDU A 2
F14B F 0.218(2) 0.2571(4) 1.2357(19) 0.118(6) Uani 0.433(9) 1 d PDU A 2
F15B F 0.338(2) 0.2530(5) 1.368(2) 0.123(6) Uani 0.433(9) 1 d PDU A 2
F16B F 0.1477(19) 0.2322(5) 1.3708(18) 0.104(5) Uani 0.433(9) 1 d PDU A 2
F17B F 0.1653(17) 0.2063(3) 1.2261(14) 0.078(4) Uani 0.433(9) 1 d PDU A 2
F18B F 0.288(2) 0.1952(4) 1.351(2) 0.113(6) Uani 0.433(9) 1 d PDU A 2
O1S O 0.1272(12) 0.0540(4) 0.6995(9) 0.121(6) Uani 1 1 d . . .
C1S C 0.1813(13) 0.0314(6) 0.6765(12) 0.101(8) Uani 1 1 d . . .
C2S C 0.3208(14) 0.0309(6) 0.6684(13) 0.144(10) Uani 1 1 d . . .
H2S1 H 0.3639 0.0473 0.7108 0.216 Uiso 1 1 calc R . .
H2S2 H 0.3308 0.0332 0.5933 0.216 Uiso 1 1 calc R . .
H2S3 H 0.3577 0.0119 0.6959 0.216 Uiso 1 1 calc R . .
C3S C 0.1102(17) 0.0031(5) 0.6443(18) 0.132(9) Uani 1 1 d . . .
H3S1 H 0.0215 0.0057 0.6516 0.198 Uiso 1 1 calc R . .
H3S2 H 0.1471 -0.0132 0.6906 0.198 Uiso 1 1 calc R . .
H3S3 H 0.1156 -0.0016 0.5696 0.198 Uiso 1 1 calc R . .
O2S O 0.2351(12) 0.2211(3) 0.8759(16) 0.155(7) Uani 1 1 d . . .
C4S C 0.3430(15) 0.2097(3) 0.888(2) 0.096(6) Uani 1 1 d . . .
C5S C 0.4066(18) 0.1975(4) 0.9973(19) 0.118(7) Uani 1 1 d . . .
H5S1 H 0.4893 0.2069 1.0182 0.177 Uiso 1 1 calc R . .
H5S2 H 0.4173 0.1759 0.9922 0.177 Uiso 1 1 calc R . .
H5S3 H 0.3534 0.2018 1.0512 0.177 Uiso 1 1 calc R . .
C6S C 0.4090(18) 0.2066(4) 0.7990(19) 0.132(8) Uani 1 1 d . . .
H6S1 H 0.3529 0.2121 0.7326 0.199 Uiso 1 1 calc R . .
H6S2 H 0.4363 0.1859 0.7942 0.199 Uiso 1 1 calc R . .
H6S3 H 0.4830 0.2197 0.8095 0.199 Uiso 1 1 calc R . .
O3S O 1.093(3) 0.1874(9) 0.6459(16) 0.38(3) Uani 1 1 d . . .
C7S C 1.0002(19) 0.2008(6) 0.657(2) 0.134(10) Uani 1 1 d . . .
C8S C 0.929(2) 0.1927(5) 0.749(2) 0.155(11) Uani 1 1 d . . .
H8S1 H 0.8917 0.1728 0.7367 0.233 Uiso 1 1 calc R . .
H8S2 H 0.8625 0.2073 0.7530 0.233 Uiso 1 1 calc R . .
H8S3 H 0.9885 0.1927 0.8174 0.233 Uiso 1 1 calc R . .
C9S C 0.956(3) 0.2231(6) 0.586(3) 0.24(2) Uani 1 1 d . . .
H9S1 H 1.0169 0.2266 0.5378 0.358 Uiso 1 1 calc R . .
H9S2 H 0.9450 0.2414 0.6258 0.358 Uiso 1 1 calc R . .
H9S3 H 0.8748 0.2171 0.5442 0.358 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
Ir1 C7 1.925(19) . ?
Ir1 C18 2.006(9) . ?
Ir1 N3 2.044(9) . ?
Ir1 N1 2.058(10) . ?
Ir1 C7B 2.13(2) . ?
Ir1 N6 2.127(7) . ?
Ir1 N5 2.128(9) . ?
N1 C1 1.347(14) . ?
N1 C5 1.360(19) . ?
N3 C12 1.330(13) . ?
N3 C16 1.375(12) . ?
N5 C23 1.345(13) . ?
N5 C27 1.359(11) . ?
N6 C32 1.329(12) . ?
N6 C28 1.359(11) . ?
C1 C2 1.40(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.38(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.37(2) . ?
C4 H4 0.9300 . ?
C5 C6B 1.38(3) . ?
C5 C6 1.56(2) . ?
C17 C18 1.390(15) . ?
C17 C21 1.392(13) . ?
C17 C16 1.481(16) . ?
C18 C19 1.402(13) . ?
C19 C20 1.349(14) . ?
C19 H19 0.9300 . ?
C20 N4 1.348(15) . ?
C20 H20 0.9300 . ?
N4 C21 1.335(14) . ?
N4 C22 1.501(13) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C6 C7 1.382(18) . ?
C6 C10 1.390(18) . ?
C7 C8 1.403(16) . ?
C8 C9 1.345(18) . ?
C8 H8 0.9300 . ?
C9 N2 1.343(18) . ?
C9 H9 0.9300 . ?
N2 C10 1.332(17) . ?
N2 C11 1.495(18) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C6B C7B 1.382(19) . ?
C6B C10B 1.392(19) . ?
C7B C8B 1.400(17) . ?
C8B C9B 1.346(19) . ?
C8B H8B 0.9300 . ?
C9B N2B 1.33(2) . ?
C9B H9B 0.9300 . ?
N2B C10B 1.327(19) . ?
N2B C11B 1.505(19) . ?
C10B H10B 0.9300 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12 C13 1.394(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(16) . ?
C13 H13 0.9300 . ?
C14 C15 1.365(19) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(18) . ?
C15 H15 0.9300 . ?
C23 C24 1.353(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(13) . ?
C25 C33 1.520(15) . ?
C26 C27 1.377(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.483(13) . ?
C28 C29 1.380(11) . ?
C29 C30 1.393(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.379(13) . ?
C30 C37 1.536(11) . ?
C31 C32 1.372(13) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C35 1.531(13) . ?
C33 C36 1.542(15) . ?
C33 C34 1.548(14) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C40 1.493(18) . ?
C37 C39B 1.53(4) . ?
C37 C38 1.532(18) . ?
C37 C38B 1.53(5) . ?
C37 C39 1.536(15) . ?
C37 C40B 1.56(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?
C39B H39D 0.9600 . ?
C39B H39E 0.9600 . ?
C39B H39F 0.9600 . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
P1 F2 1.531(9) . ?
P1 F5 1.555(7) . ?
P1 F6 1.579(7) . ?
P1 F3 1.590(8) . ?
P1 F1 1.590(9) . ?
P1 F4 1.614(10) . ?
P2 F9 1.526(8) . ?
P2 F10 1.562(7) . ?
P2 F8 1.567(6) . ?
P2 F11 1.580(7) . ?
P2 F7 1.593(8) . ?
P2 F12 1.623(8) . ?
P3 F15 1.409(13) . ?
P3 F16 1.532(13) . ?
P3 F14 1.542(13) . ?
P3 F13 1.549(15) . ?
P3 F17 1.613(13) . ?
P3 F18 1.614(15) . ?
P3B F14B 1.510(16) . ?
P3B F17B 1.537(16) . ?
P3B F15B 1.567(17) . ?
P3B F13B 1.590(16) . ?
P3B F18B 1.602(16) . ?
P3B F16B 1.641(15) . ?
O1S C1S 1.20(3) . ?
C1S C3S 1.47(3) . ?
C1S C2S 1.49(2) . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?
C3S H3S1 0.9600 . ?
C3S H3S2 0.9600 . ?
C3S H3S3 0.9600 . ?
O2S C4S 1.227(18) . ?
C4S C6S 1.40(2) . ?
C4S C5S 1.51(3) . ?
C5S H5S1 0.9600 . ?
C5S H5S2 0.9600 . ?
C5S H5S3 0.9600 . ?
C6S H6S1 0.9600 . ?
C6S H6S2 0.9600 . ?
C6S H6S3 0.9600 . ?
O3S C7S 1.17(2) . ?
C7S C9S 1.35(3) . ?
C7S C8S 1.51(3) . ?
C8S H8S1 0.9600 . ?
C8S H8S2 0.9600 . ?
C8S H8S3 0.9600 . ?
C9S H9S1 0.9600 . ?
C9S H9S2 0.9600 . ?
C9S H9S3 0.9600 . ?

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
C7 Ir1 C18 84.4(7) . . ?
C7 Ir1 N3 91.8(6) . . ?
C18 Ir1 N3 80.6(4) . . ?
C7 Ir1 N1 84.9(7) . . ?
C18 Ir1 N1 94.5(4) . . ?
N3 Ir1 N1 174.3(3) . . ?
C7 Ir1 C7B 10.0(10) . . ?
C18 Ir1 C7B 89.3(9) . . ?
N3 Ir1 C7B 101.1(7) . . ?
N1 Ir1 C7B 75.8(8) . . ?
C7 Ir1 N6 99.6(7) . . ?
C18 Ir1 N6 175.8(4) . . ?
N3 Ir1 N6 97.7(3) . . ?
N1 Ir1 N6 87.3(3) . . ?
C7B Ir1 N6 94.8(8) . . ?
C7 Ir1 N5 175.4(7) . . ?
C18 Ir1 N5 99.5(4) . . ?
N3 Ir1 N5 86.4(3) . . ?
N1 Ir1 N5 97.3(4) . . ?
C7B Ir1 N5 169.3(8) . . ?
N6 Ir1 N5 76.5(3) . . ?
C1 N1 C5 123.1(12) . . ?
C1 N1 Ir1 123.4(10) . . ?
C5 N1 Ir1 113.4(8) . . ?
C12 N3 C16 119.0(10) . . ?
C12 N3 Ir1 124.5(7) . . ?
C16 N3 Ir1 116.4(7) . . ?
C23 N5 C27 117.0(9) . . ?
C23 N5 Ir1 126.4(6) . . ?
C27 N5 Ir1 116.6(6) . . ?
C32 N6 C28 118.3(7) . . ?
C32 N6 Ir1 124.9(6) . . ?
C28 N6 Ir1 116.2(6) . . ?
N1 C1 C2 118.6(16) . . ?
N1 C1 H1 120.7 . . ?
C2 C1 H1 120.7 . . ?
C3 C2 C1 117.6(15) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C4 C3 C2 122.7(16) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C5 C4 C3 117.7(19) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
N1 C5 C4 120.1(15) . . ?
N1 C5 C6B 122.1(15) . . ?
C4 C5 C6B 116.8(19) . . ?
N1 C5 C6 110.9(13) . . ?
C4 C5 C6 128.5(17) . . ?
C6B C5 C6 20.1(15) . . ?
C18 C17 C21 120.8(10) . . ?
C18 C17 C16 116.7(8) . . ?
C21 C17 C16 122.5(11) . . ?
C17 C18 C19 116.8(9) . . ?
C17 C18 Ir1 114.3(7) . . ?
C19 C18 Ir1 128.9(9) . . ?
C20 C19 C18 121.3(12) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
N4 C20 C19 119.8(11) . . ?
N4 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C21 N4 C20 122.4(10) . . ?
C21 N4 C22 118.6(11) . . ?
C20 N4 C22 118.8(10) . . ?
N4 C21 C17 118.9(12) . . ?
N4 C21 H21 120.6 . . ?
C17 C21 H21 120.6 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C6 C10 120.9(16) . . ?
C7 C6 C5 117.8(15) . . ?
C10 C6 C5 120.8(16) . . ?
C6 C7 C8 115.9(15) . . ?
C6 C7 Ir1 112.6(13) . . ?
C8 C7 Ir1 131.5(14) . . ?
C9 C8 C7 122.5(16) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
N2 C9 C8 119.0(15) . . ?
N2 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C10 N2 C9 122.5(15) . . ?
C10 N2 C11 117.6(16) . . ?
C9 N2 C11 119.9(15) . . ?
N2 C10 C6 119.1(17) . . ?
N2 C10 H10 120.4 . . ?
C6 C10 H10 120.4 . . ?
C5 C6B C7B 108(2) . . ?
C5 C6B C10B 130(2) . . ?
C7B C6B C10B 121.2(18) . . ?
C6B C7B C8B 115.6(17) . . ?
C6B C7B Ir1 117.5(16) . . ?
C8B C7B Ir1 126.6(16) . . ?
C9B C8B C7B 122.2(19) . . ?
C9B C8B H8B 118.9 . . ?
C7B C8B H8B 118.9 . . ?
N2B C9B C8B 119.5(19) . . ?
N2B C9B H9B 120.3 . . ?
C8B C9B H9B 120.3 . . ?
C10B N2B C9B 122.5(18) . . ?
C10B N2B C11B 117(2) . . ?
C9B N2B C11B 120(2) . . ?
N2B C10B C6B 119(2) . . ?
N2B C10B H10B 120.6 . . ?
C6B C10B H10B 120.6 . . ?
N2B C11B H11D 109.5 . . ?
N2B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
N2B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N3 C12 C13 122.1(10) . . ?
N3 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C14 C13 C12 118.0(12) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C15 C14 C13 120.4(13) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.6(11) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 N3 120.9(11) . . ?
C15 C16 C17 127.2(10) . . ?
N3 C16 C17 111.9(10) . . ?
N5 C23 C24 123.4(9) . . ?
N5 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C25 120.6(9) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 116.1(10) . . ?
C26 C25 C33 123.9(8) . . ?
C24 C25 C33 120.0(9) . . ?
C27 C26 C25 121.2(8) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
N5 C27 C26 121.6(8) . . ?
N5 C27 C28 114.8(8) . . ?
C26 C27 C28 123.5(8) . . ?
N6 C28 C29 120.8(9) . . ?
N6 C28 C27 115.1(7) . . ?
C29 C28 C27 124.1(8) . . ?
C28 C29 C30 121.3(9) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 116.0(8) . . ?
C31 C30 C37 123.4(8) . . ?
C29 C30 C37 120.6(8) . . ?
C32 C31 C30 120.9(9) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
N6 C32 C31 122.7(9) . . ?
N6 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C25 C33 C35 112.6(8) . . ?
C25 C33 C36 109.7(9) . . ?
C35 C33 C36 108.4(9) . . ?
C25 C33 C34 108.2(9) . . ?
C35 C33 C34 108.1(9) . . ?
C36 C33 C34 109.8(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C40 C37 C39B 60(2) . . ?
C40 C37 C38 111.9(11) . . ?
C39B C37 C38 134.2(19) . . ?
C40 C37 C38B 137.4(18) . . ?
C39B C37 C38B 108(3) . . ?
C38 C37 C38B 43.9(18) . . ?
C40 C37 C39 109.8(10) . . ?
C39B C37 C39 50(2) . . ?
C38 C37 C39 109.1(11) . . ?
C38B C37 C39 67(2) . . ?
C40 C37 C30 109.1(9) . . ?
C39B C37 C30 115.7(17) . . ?
C38 C37 C30 109.5(9) . . ?
C38B C37 C30 112.3(18) . . ?
C39 C37 C30 107.2(8) . . ?
C40 C37 C40B 50.7(19) . . ?
C39B C37 C40B 106(3) . . ?
C38 C37 C40B 65(2) . . ?
C38B C37 C40B 105(3) . . ?
C39 C37 C40B 143.6(17) . . ?
C30 C37 C40B 108.5(16) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37 C40B H40D 109.5 . . ?
C37 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
F2 P1 F5 178.2(6) . . ?
F2 P1 F6 92.0(5) . . ?
F5 P1 F6 89.7(4) . . ?
F2 P1 F3 88.7(5) . . ?
F5 P1 F3 89.6(4) . . ?
F6 P1 F3 179.3(6) . . ?
F2 P1 F1 91.2(8) . . ?
F5 P1 F1 89.5(5) . . ?
F6 P1 F1 88.7(5) . . ?
F3 P1 F1 91.1(5) . . ?
F2 P1 F4 92.7(8) . . ?
F5 P1 F4 86.6(5) . . ?
F6 P1 F4 90.0(4) . . ?
F3 P1 F4 90.2(5) . . ?
F1 P1 F4 175.9(6) . . ?
F9 P2 F10 92.0(5) . . ?
F9 P2 F8 91.2(5) . . ?
F10 P2 F8 90.1(4) . . ?
F9 P2 F11 91.9(4) . . ?
F10 P2 F11 90.0(4) . . ?
F8 P2 F11 177.0(5) . . ?
F9 P2 F7 91.3(5) . . ?
F10 P2 F7 176.7(5) . . ?
F8 P2 F7 89.7(4) . . ?
F11 P2 F7 90.1(5) . . ?
F9 P2 F12 178.6(5) . . ?
F10 P2 F12 88.9(4) . . ?
F8 P2 F12 89.9(4) . . ?
F11 P2 F12 87.1(4) . . ?
F7 P2 F12 87.8(5) . . ?
F15 P3 F16 89.9(12) . . ?
F15 P3 F14 92.4(9) . . ?
F16 P3 F14 84.2(9) . . ?
F15 P3 F13 96.2(13) . . ?
F16 P3 F13 173.9(14) . . ?
F14 P3 F13 95.7(10) . . ?
F15 P3 F17 83.4(10) . . ?
F16 P3 F17 87.5(9) . . ?
F14 P3 F17 170.7(11) . . ?
F13 P3 F17 93.1(11) . . ?
F15 P3 F18 171.4(12) . . ?
F16 P3 F18 85.9(12) . . ?
F14 P3 F18 94.6(10) . . ?
F13 P3 F18 88.0(13) . . ?
F17 P3 F18 88.9(11) . . ?
F14B P3B F17B 98.1(12) . . ?
F14B P3B F15B 76.6(13) . . ?
F17B P3B F15B 170.8(13) . . ?
F14B P3B F13B 95.1(14) . . ?
F17B P3B F13B 99.3(13) . . ?
F15B P3B F13B 88.7(14) . . ?
F14B P3B F18B 172.6(15) . . ?
F17B P3B F18B 74.8(11) . . ?
F15B P3B F18B 110.2(15) . . ?
F13B P3B F18B 88.3(14) . . ?
F14B P3B F16B 89.9(13) . . ?
F17B P3B F16B 85.6(10) . . ?
F15B P3B F16B 86.9(12) . . ?
F13B P3B F16B 172.3(18) . . ?
F18B P3B F16B 87.4(12) . . ?
O1S C1S C3S 121.5(16) . . ?
O1S C1S C2S 123(2) . . ?
C3S C1S C2S 116(2) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1S C3S H3S1 109.5 . . ?
C1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O2S C4S C6S 121(2) . . ?
O2S C4S C5S 120.9(19) . . ?
C6S C4S C5S 117.9(15) . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C4S C6S H6S1 109.5 . . ?
C4S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C4S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
O3S C7S C9S 120(3) . . ?
O3S C7S C8S 120(3) . . ?
C9S C7S C8S 120.5(19) . . ?
C7S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
C7S C9S H9S1 109.5 . . ?
C7S C9S H9S2 109.5 . . ?
H9S1 C9S H9S2 109.5 . . ?
C7S C9S H9S3 109.5 . . ?
H9S1 C9S H9S3 109.5 . . ?
H9S2 C9S H9S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 Ir1 N1 C1 -176.9(11) . . . . ?
C18 Ir1 N1 C1 -93.0(9) . . . . ?
N3 Ir1 N1 C1 -123(4) . . . . ?
C7B Ir1 N1 C1 178.9(12) . . . . ?
N6 Ir1 N1 C1 83.2(8) . . . . ?
N5 Ir1 N1 C1 7.2(8) . . . . ?
C7 Ir1 N1 C5 -0.4(11) . . . . ?
C18 Ir1 N1 C5 83.6(10) . . . . ?
N3 Ir1 N1 C5 54(4) . . . . ?
C7B Ir1 N1 C5 -4.6(12) . . . . ?
N6 Ir1 N1 C5 -100.3(9) . . . . ?
N5 Ir1 N1 C5 -176.3(9) . . . . ?
C7 Ir1 N3 C12 -99.4(11) . . . . ?
C18 Ir1 N3 C12 176.6(10) . . . . ?
N1 Ir1 N3 C12 -153(4) . . . . ?
C7B Ir1 N3 C12 -95.9(12) . . . . ?
N6 Ir1 N3 C12 0.5(9) . . . . ?
N5 Ir1 N3 C12 76.4(9) . . . . ?
C7 Ir1 N3 C16 84.1(10) . . . . ?
C18 Ir1 N3 C16 0.1(8) . . . . ?
N1 Ir1 N3 C16 30(4) . . . . ?
C7B Ir1 N3 C16 87.5(11) . . . . ?
N6 Ir1 N3 C16 -176.0(8) . . . . ?
N5 Ir1 N3 C16 -100.1(8) . . . . ?
C7 Ir1 N5 C23 143(8) . . . . ?
C18 Ir1 N5 C23 -3.4(9) . . . . ?
N3 Ir1 N5 C23 76.4(9) . . . . ?
N1 Ir1 N5 C23 -99.2(9) . . . . ?
C7B Ir1 N5 C23 -148(4) . . . . ?
N6 Ir1 N5 C23 175.3(9) . . . . ?
C7 Ir1 N5 C27 -35(8) . . . . ?
C18 Ir1 N5 C27 178.5(7) . . . . ?
N3 Ir1 N5 C27 -101.6(7) . . . . ?
N1 Ir1 N5 C27 82.7(7) . . . . ?
C7B Ir1 N5 C27 34(4) . . . . ?
N6 Ir1 N5 C27 -2.8(7) . . . . ?
C7 Ir1 N6 C32 -4.3(10) . . . . ?
C18 Ir1 N6 C32 -164(4) . . . . ?
N3 Ir1 N6 C32 -97.4(8) . . . . ?
N1 Ir1 N6 C32 80.1(8) . . . . ?
C7B Ir1 N6 C32 4.5(10) . . . . ?
N5 Ir1 N6 C32 178.2(8) . . . . ?
C7 Ir1 N6 C28 -175.6(9) . . . . ?
C18 Ir1 N6 C28 24(5) . . . . ?
N3 Ir1 N6 C28 91.3(7) . . . . ?
N1 Ir1 N6 C28 -91.2(7) . . . . ?
C7B Ir1 N6 C28 -166.8(9) . . . . ?
N5 Ir1 N6 C28 6.9(6) . . . . ?
C5 N1 C1 C2 1.6(18) . . . . ?
Ir1 N1 C1 C2 177.8(9) . . . . ?
N1 C1 C2 C3 -4(2) . . . . ?
C1 C2 C3 C4 4(3) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C1 N1 C5 C4 1(2) . . . . ?
Ir1 N1 C5 C4 -175.9(13) . . . . ?
C1 N1 C5 C6B -167.9(17) . . . . ?
Ir1 N1 C5 C6B 16(2) . . . . ?
C1 N1 C5 C6 173.4(12) . . . . ?
Ir1 N1 C5 C6 -3.2(15) . . . . ?
C3 C4 C5 N1 0(3) . . . . ?
C3 C4 C5 C6B 169(2) . . . . ?
C3 C4 C5 C6 -171.8(18) . . . . ?
C21 C17 C18 C19 0.7(18) . . . . ?
C16 C17 C18 C19 178.8(11) . . . . ?
C21 C17 C18 Ir1 178.2(10) . . . . ?
C16 C17 C18 Ir1 -3.7(14) . . . . ?
C7 Ir1 C18 C17 -90.7(10) . . . . ?
N3 Ir1 C18 C17 2.0(9) . . . . ?
N1 Ir1 C18 C17 -175.1(9) . . . . ?
C7B Ir1 C18 C17 -99.4(11) . . . . ?
N6 Ir1 C18 C17 70(5) . . . . ?
N5 Ir1 C18 C17 86.7(9) . . . . ?
C7 Ir1 C18 C19 86.4(13) . . . . ?
N3 Ir1 C18 C19 179.1(12) . . . . ?
N1 Ir1 C18 C19 2.0(12) . . . . ?
C7B Ir1 C18 C19 77.7(14) . . . . ?
N6 Ir1 C18 C19 -113(5) . . . . ?
N5 Ir1 C18 C19 -96.1(12) . . . . ?
C17 C18 C19 C20 0.4(19) . . . . ?
Ir1 C18 C19 C20 -176.6(10) . . . . ?
C18 C19 C20 N4 -2(2) . . . . ?
C19 C20 N4 C21 3(2) . . . . ?
C19 C20 N4 C22 178.1(12) . . . . ?
C20 N4 C21 C17 -2(2) . . . . ?
C22 N4 C21 C17 -177.0(12) . . . . ?
C18 C17 C21 N4 0.0(19) . . . . ?
C16 C17 C21 N4 -178.0(11) . . . . ?
N1 C5 C6 C7 7(2) . . . . ?
C4 C5 C6 C7 179.0(18) . . . . ?
C6B C5 C6 C7 -121(5) . . . . ?
N1 C5 C6 C10 179.2(16) . . . . ?
C4 C5 C6 C10 -9(3) . . . . ?
C6B C5 C6 C10 51(4) . . . . ?
C10 C6 C7 C8 1.2(15) . . . . ?
C5 C6 C7 C8 173.4(17) . . . . ?
C10 C6 C7 Ir1 -179.5(18) . . . . ?
C5 C6 C7 Ir1 -7.3(18) . . . . ?
C18 Ir1 C7 C6 -90.8(12) . . . . ?
N3 Ir1 C7 C6 -171.2(11) . . . . ?
N1 Ir1 C7 C6 4.3(11) . . . . ?
C7B Ir1 C7 C6 29(7) . . . . ?
N6 Ir1 C7 C6 90.7(11) . . . . ?
N5 Ir1 C7 C6 123(8) . . . . ?
C18 Ir1 C7 C8 88.3(13) . . . . ?
N3 Ir1 C7 C8 7.9(13) . . . . ?
N1 Ir1 C7 C8 -176.7(13) . . . . ?
C7B Ir1 C7 C8 -152(9) . . . . ?
N6 Ir1 C7 C8 -90.2(13) . . . . ?
N5 Ir1 C7 C8 -58(8) . . . . ?
C6 C7 C8 C9 0.4(16) . . . . ?
Ir1 C7 C8 C9 -179(2) . . . . ?
C7 C8 C9 N2 -1(3) . . . . ?
C8 C9 N2 C10 1(3) . . . . ?
C8 C9 N2 C11 -179(2) . . . . ?
C9 N2 C10 C6 1(3) . . . . ?
C11 N2 C10 C6 -179.4(19) . . . . ?
C7 C6 C10 N2 -2(3) . . . . ?
C5 C6 C10 N2 -173.8(18) . . . . ?
N1 C5 C6B C7B -20(2) . . . . ?
C4 C5 C6B C7B 171.6(16) . . . . ?
C6 C5 C6B C7B 41(4) . . . . ?
N1 C5 C6B C10B 170(2) . . . . ?
C4 C5 C6B C10B 1(4) . . . . ?
C6 C5 C6B C10B -130(6) . . . . ?
C5 C6B C7B C8B -171(2) . . . . ?
C10B C6B C7B C8B 0.7(18) . . . . ?
C5 C6B C7B Ir1 14(2) . . . . ?
C10B C6B C7B Ir1 -174(2) . . . . ?
C7 Ir1 C7B C6B -160(9) . . . . ?
C18 Ir1 C7B C6B -100.5(15) . . . . ?
N3 Ir1 C7B C6B 179.2(14) . . . . ?
N1 Ir1 C7B C6B -5.7(14) . . . . ?
N6 Ir1 C7B C6B 80.3(15) . . . . ?
N5 Ir1 C7B C6B 45(5) . . . . ?
C7 Ir1 C7B C8B 25(7) . . . . ?
C18 Ir1 C7B C8B 85.4(15) . . . . ?
N3 Ir1 C7B C8B 5.1(16) . . . . ?
N1 Ir1 C7B C8B -179.8(16) . . . . ?
N6 Ir1 C7B C8B -93.8(15) . . . . ?
N5 Ir1 C7B C8B -129(4) . . . . ?
C6B C7B C8B C9B 0(2) . . . . ?
Ir1 C7B C8B C9B 174(3) . . . . ?
C7B C8B C9B N2B -1(4) . . . . ?
C8B C9B N2B C10B 1(4) . . . . ?
C8B C9B N2B C11B 179(3) . . . . ?
C9B N2B C10B C6B 0(4) . . . . ?
C11B N2B C10B C6B -178(2) . . . . ?
C5 C6B C10B N2B 169(3) . . . . ?
C7B C6B C10B N2B -1(3) . . . . ?
C16 N3 C12 C13 -1.4(17) . . . . ?
Ir1 N3 C12 C13 -177.8(9) . . . . ?
N3 C12 C13 C14 2(2) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C13 C14 C15 C16 1(2) . . . . ?
C14 C15 C16 N3 -1(2) . . . . ?
C14 C15 C16 C17 178.8(13) . . . . ?
C12 N3 C16 C15 0.9(17) . . . . ?
Ir1 N3 C16 C15 177.6(10) . . . . ?
C12 N3 C16 C17 -178.7(10) . . . . ?
Ir1 N3 C16 C17 -2.0(12) . . . . ?
C18 C17 C16 C15 -175.8(13) . . . . ?
C21 C17 C16 C15 2(2) . . . . ?
C18 C17 C16 N3 3.7(15) . . . . ?
C21 C17 C16 N3 -178.2(11) . . . . ?
C27 N5 C23 C24 0.5(16) . . . . ?
Ir1 N5 C23 C24 -177.5(8) . . . . ?
N5 C23 C24 C25 -1.8(17) . . . . ?
C23 C24 C25 C26 2.8(16) . . . . ?
C23 C24 C25 C33 -176.8(10) . . . . ?
C24 C25 C26 C27 -2.7(15) . . . . ?
C33 C25 C26 C27 176.9(10) . . . . ?
C23 N5 C27 C26 -0.4(14) . . . . ?
Ir1 N5 C27 C26 177.9(7) . . . . ?
C23 N5 C27 C28 -179.6(9) . . . . ?
Ir1 N5 C27 C28 -1.4(11) . . . . ?
C25 C26 C27 N5 1.5(15) . . . . ?
C25 C26 C27 C28 -179.3(9) . . . . ?
C32 N6 C28 C29 -2.8(13) . . . . ?
Ir1 N6 C28 C29 169.1(7) . . . . ?
C32 N6 C28 C27 178.3(8) . . . . ?
Ir1 N6 C28 C27 -9.8(10) . . . . ?
N5 C27 C28 N6 7.3(12) . . . . ?
C26 C27 C28 N6 -171.9(9) . . . . ?
N5 C27 C28 C29 -171.5(9) . . . . ?
C26 C27 C28 C29 9.3(15) . . . . ?
N6 C28 C29 C30 1.3(14) . . . . ?
C27 C28 C29 C30 -179.9(9) . . . . ?
C28 C29 C30 C31 1.4(13) . . . . ?
C28 C29 C30 C37 -178.9(9) . . . . ?
C29 C30 C31 C32 -2.6(14) . . . . ?
C37 C30 C31 C32 177.6(9) . . . . ?
C28 N6 C32 C31 1.5(14) . . . . ?
Ir1 N6 C32 C31 -169.6(7) . . . . ?
C30 C31 C32 N6 1.2(15) . . . . ?
C26 C25 C33 C35 -0.7(15) . . . . ?
C24 C25 C33 C35 178.9(10) . . . . ?
C26 C25 C33 C36 120.1(11) . . . . ?
C24 C25 C33 C36 -60.3(12) . . . . ?
C26 C25 C33 C34 -120.2(11) . . . . ?
C24 C25 C33 C34 59.4(13) . . . . ?
C31 C30 C37 C40 122.8(11) . . . . ?
C29 C30 C37 C40 -56.9(12) . . . . ?
C31 C30 C37 C39B -172(2) . . . . ?
C29 C30 C37 C39B 8(3) . . . . ?
C31 C30 C37 C38 0.0(15) . . . . ?
C29 C30 C37 C38 -179.7(11) . . . . ?
C31 C30 C37 C38B -47(2) . . . . ?
C29 C30 C37 C38B 133(2) . . . . ?
C31 C30 C37 C39 -118.2(11) . . . . ?
C29 C30 C37 C39 62.0(12) . . . . ?
C31 C30 C37 C40B 69(2) . . . . ?
C29 C30 C37 C40B -111(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.648
_refine_diff_density_min         -4.096
_refine_diff_density_rms         0.141
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone/diethyl ether'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_s3593dsm-4
_audit_block_doi                 10.5517/cc1j7t8v
_database_code_depnum_ccdc_archive 'CCDC 1407687'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2015-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"(2,2'-bipyridyl) bis[1-methyl-3-(2-pyridyl)pyridin-4-yl-ium-C4,N?]iridium(III) tris(hexafluorophosphate) bis(acetonitrile) solvate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 Ir N6, 3(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C36 H34 F18 Ir N8 P3'
_chemical_formula_weight         1205.82

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)
_symmetry_space_group_name_H     P2yb

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

_cell_length_a                   16.815(5)
_cell_length_b                   11.822(3)
_cell_length_c                   22.655(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.57(5)
_cell_angle_gamma                90.00
_cell_volume                     4188(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2599
_cell_measurement_theta_min      1.7191
_cell_measurement_theta_max      25.2953

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2360
_exptl_absorpt_coefficient_mu    3.424
_exptl_absorpt_correction_T_min  0.41980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30758
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_sigmaI/netI    0.1401
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.35
_reflns_number_total             15102
_reflns_number_gt                8919
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_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          Twin

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0445P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15102
_refine_ls_number_parameters     1200
_refine_ls_number_restraints     2219
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1641
_refine_ls_wR_factor_gt          0.1346
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

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
Ir1 Ir 0.25184(7) 0.75761(15) 0.00252(5) 0.0220(2) Uani 1 1 d U . .
N1 N 0.2363(11) 0.6537(13) -0.0782(8) 0.019(2) Uani 1 1 d DU . .
N2 N 0.1895(12) 0.8640(14) -0.0749(8) 0.023(2) Uani 1 1 d DU . .
N3 N 0.3634(11) 0.8349(15) 0.0075(8) 0.020(2) Uani 1 1 d DU . .
N4 N 0.3076(10) 1.0262(13) 0.1707(9) 0.022(3) Uani 1 1 d DU . .
N5 N 0.1438(9) 0.6892(14) 0.0102(7) 0.017(2) Uani 1 1 d DU . .
N6 N 0.3570(10) 0.4867(14) 0.1717(8) 0.023(3) Uani 1 1 d DU . .
C1 C 0.2635(13) 0.5471(14) -0.0739(11) 0.020(3) Uani 1 1 d DU . .
H1 H 0.2858 0.5112 -0.0336 0.024 Uiso 1 1 calc R . .
C2 C 0.2595(14) 0.4888(19) -0.1272(9) 0.027(3) Uani 1 1 d DU . .
H2 H 0.2827 0.4147 -0.1237 0.032 Uiso 1 1 calc R . .
C3 C 0.2224(14) 0.5376(16) -0.1851(11) 0.025(3) Uani 1 1 d DU . .
H3 H 0.2188 0.4961 -0.2219 0.030 Uiso 1 1 calc R . .
C4 C 0.1896(15) 0.6464(15) -0.1920(10) 0.025(3) Uani 1 1 d DU . .
H4 H 0.1651 0.6824 -0.2322 0.030 Uiso 1 1 calc R . .
C5 C 0.1953(13) 0.6990(14) -0.1354(8) 0.022(3) Uani 1 1 d DU . .
C6 C 0.1768(14) 0.8184(15) -0.1326(9) 0.027(3) Uani 1 1 d DU . .
C7 C 0.1272(14) 0.8799(16) -0.1841(10) 0.029(3) Uani 1 1 d DU . .
H7 H 0.1090 0.8441 -0.2244 0.035 Uiso 1 1 calc R . .
C8 C 0.1016(15) 0.9903(18) -0.1816(12) 0.032(3) Uani 1 1 d DU . .
H8 H 0.0725 1.0321 -0.2192 0.038 Uiso 1 1 calc R . .
C9 C 0.1201(14) 1.0368(18) -0.1226(9) 0.026(3) Uani 1 1 d DU . .
H9 H 0.1011 1.1106 -0.1177 0.031 Uiso 1 1 calc R . .
C10 C 0.1673(13) 0.9729(15) -0.0706(11) 0.024(3) Uani 1 1 d DU . .
H10 H 0.1851 1.0069 -0.0298 0.029 Uiso 1 1 calc R . .
C11 C 0.4092(11) 0.8051(18) -0.0277(10) 0.023(3) Uani 1 1 d DU . .
H11 H 0.3880 0.7471 -0.0586 0.027 Uiso 1 1 calc R . .
C12 C 0.4844(12) 0.8549(15) -0.0207(9) 0.025(3) Uani 1 1 d DU . .
H12 H 0.5199 0.8289 -0.0423 0.031 Uiso 1 1 calc R . .
C13 C 0.5053(15) 0.9439(15) 0.0188(9) 0.030(3) Uani 1 1 d DU . .
H13 H 0.5518 0.9895 0.0187 0.036 Uiso 1 1 calc R . .
C14 C 0.4656(12) 0.9741(18) 0.0589(11) 0.028(3) Uani 1 1 d DU . .
H14 H 0.4876 1.0327 0.0892 0.033 Uiso 1 1 calc R . .
C15 C 0.3932(12) 0.9172(16) 0.0538(10) 0.022(2) Uani 1 1 d DU . .
C16 C 0.3400(12) 0.9300(16) 0.0909(9) 0.021(2) Uani 1 1 d DU . .
C17 C 0.3597(13) 1.0070(17) 0.1387(9) 0.023(3) Uani 1 1 d DU . .
H17 H 0.4117 1.0483 0.1499 0.028 Uiso 1 1 calc R . .
C18 C 0.2346(12) 0.9661(16) 0.1567(10) 0.021(3) Uani 1 1 d DU . .
H18 H 0.1959 0.9786 0.1778 0.026 Uiso 1 1 calc R . .
C19 C 0.2201(13) 0.8865(17) 0.1106(9) 0.023(3) Uani 1 1 d DU . .
H19 H 0.1712 0.8402 0.1035 0.028 Uiso 1 1 calc R . .
C20 C 0.2669(11) 0.8632(17) 0.0725(10) 0.019(2) Uani 1 1 d DU . .
C21 C 0.3270(13) 1.1179(16) 0.2173(9) 0.024(4) Uani 1 1 d DU . .
H21A H 0.2914 1.1098 0.2429 0.036 Uiso 1 1 calc R . .
H21B H 0.3150 1.1908 0.1952 0.036 Uiso 1 1 calc R . .
H21C H 0.3875 1.1144 0.2449 0.036 Uiso 1 1 calc R . .
C22 C 0.0620(10) 0.7115(18) -0.0293(10) 0.024(3) Uani 1 1 d DU . .
H22 H 0.0540 0.7603 -0.0643 0.029 Uiso 1 1 calc R . .
C23 C -0.0099(14) 0.6682(15) -0.0221(9) 0.026(3) Uani 1 1 d DU . .
H23 H -0.0661 0.6948 -0.0452 0.031 Uiso 1 1 calc R . .
C24 C 0.0079(15) 0.5820(16) 0.0224(10) 0.030(3) Uani 1 1 d DU . .
H24 H -0.0388 0.5445 0.0280 0.035 Uiso 1 1 calc R . .
C25 C 0.0900(11) 0.5474(19) 0.0593(11) 0.029(3) Uani 1 1 d DU . .
H25 H 0.0985 0.4846 0.0871 0.034 Uiso 1 1 calc R . .
C26 C 0.1602(11) 0.6057(17) 0.0550(10) 0.026(3) Uani 1 1 d DU . .
C27 C 0.2518(11) 0.5844(15) 0.0886(9) 0.019(2) Uani 1 1 d DU . .
C28 C 0.2738(11) 0.5049(17) 0.1379(9) 0.023(3) Uani 1 1 d DU . .
H28 H 0.2309 0.4648 0.1471 0.027 Uiso 1 1 calc R . .
C29 C 0.4139(13) 0.5489(17) 0.1581(10) 0.026(3) Uani 1 1 d DU . .
H29 H 0.4729 0.5427 0.1837 0.031 Uiso 1 1 calc R . .
C30 C 0.3881(12) 0.6226(18) 0.1070(10) 0.026(3) Uani 1 1 d DU . .
H30 H 0.4324 0.6540 0.0956 0.031 Uiso 1 1 calc R . .
C31 C 0.3044(11) 0.6570(17) 0.0699(9) 0.019(2) Uani 1 1 d DU . .
C32 C 0.3775(14) 0.4111(16) 0.2271(9) 0.024(4) Uani 1 1 d DU . .
H32A H 0.4197 0.3549 0.2259 0.037 Uiso 1 1 calc R . .
H32B H 0.3253 0.3726 0.2259 0.037 Uiso 1 1 calc R . .
H32C H 0.4009 0.4557 0.2661 0.037 Uiso 1 1 calc R . .
Ir2 Ir 0.25239(8) 0.75839(15) 0.50269(5) 0.0240(2) Uani 1 1 d U . .
N7 N 0.1871(12) 0.8668(14) 0.4243(8) 0.022(2) Uani 1 1 d DU . .
N8 N 0.2407(11) 0.6629(14) 0.4270(9) 0.027(2) Uani 1 1 d DU . .
N9 N 0.1437(11) 0.6834(16) 0.5040(8) 0.026(2) Uani 1 1 d DU . .
N10 N 0.3593(10) 0.4992(14) 0.6728(8) 0.023(3) Uani 1 1 d DU . .
N11 N 0.3673(12) 0.8320(15) 0.5093(8) 0.025(2) Uani 1 1 d DU . .
N12 N 0.3094(11) 1.0190(15) 0.6699(9) 0.030(3) Uani 1 1 d DU . .
C33 C 0.1593(13) 0.9708(15) 0.4302(11) 0.025(3) Uani 1 1 d DU . .
H33 H 0.1707 1.0006 0.4715 0.030 Uiso 1 1 calc R . .
C34 C 0.1145(14) 1.0357(19) 0.3780(9) 0.028(3) Uani 1 1 d DU . .
H34 H 0.0993 1.1115 0.3829 0.033 Uiso 1 1 calc R . .
C35 C 0.0925(15) 0.9883(17) 0.3189(11) 0.032(4) Uani 1 1 d DU . .
H35 H 0.0574 1.0276 0.2819 0.038 Uiso 1 1 calc R . .
C36 C 0.1232(14) 0.8822(16) 0.3153(11) 0.030(3) Uani 1 1 d DU . .
H36 H 0.1134 0.8523 0.2743 0.036 Uiso 1 1 calc R . .
C37 C 0.1674(13) 0.8155(15) 0.3671(9) 0.025(3) Uani 1 1 d DU . .
C38 C 0.2029(14) 0.7031(15) 0.3668(9) 0.028(3) Uani 1 1 d DU . .
C39 C 0.1905(16) 0.6524(17) 0.3091(11) 0.031(3) Uani 1 1 d DU . .
H39 H 0.1626 0.6897 0.2697 0.038 Uiso 1 1 calc R . .
C40 C 0.2217(16) 0.5441(17) 0.3129(11) 0.035(4) Uani 1 1 d DU . .
H40 H 0.2204 0.5054 0.2758 0.042 Uiso 1 1 calc R . .
C41 C 0.2546(16) 0.493(2) 0.3710(9) 0.033(3) Uani 1 1 d DU . .
H41 H 0.2678 0.4147 0.3741 0.040 Uiso 1 1 calc R . .
C42 C 0.2686(15) 0.5558(16) 0.4250(11) 0.029(3) Uani 1 1 d DU . .
H42 H 0.3005 0.5210 0.4644 0.035 Uiso 1 1 calc R . .
C43 C 0.0648(11) 0.7206(19) 0.4710(11) 0.034(3) Uani 1 1 d DU . .
H43 H 0.0554 0.7857 0.4447 0.041 Uiso 1 1 calc R . .
C44 C -0.0019(14) 0.6611(15) 0.4766(11) 0.030(3) Uani 1 1 d DU . .
H44 H -0.0576 0.6767 0.4468 0.036 Uiso 1 1 calc R . .
C45 C 0.0054(15) 0.5810(17) 0.5218(10) 0.030(3) Uani 1 1 d DU . .
H45 H -0.0429 0.5462 0.5265 0.036 Uiso 1 1 calc R . .
C46 C 0.0874(11) 0.5546(19) 0.5598(12) 0.029(3) Uani 1 1 d DU . .
H46 H 0.0974 0.5018 0.5934 0.035 Uiso 1 1 calc R . .
C47 C 0.1559(10) 0.6040(16) 0.5499(9) 0.023(3) Uani 1 1 d DU . .
C48 C 0.2452(11) 0.5892(17) 0.5910(9) 0.023(3) Uani 1 1 d DU . .
C49 C 0.2749(11) 0.5117(18) 0.6405(9) 0.022(3) Uani 1 1 d DU . .
H49 H 0.2354 0.4674 0.6516 0.026 Uiso 1 1 calc R . .
C50 C 0.4162(13) 0.5534(17) 0.6533(10) 0.024(3) Uani 1 1 d DU . .
H50 H 0.4752 0.5350 0.6726 0.029 Uiso 1 1 calc R . .
C51 C 0.3910(12) 0.6347(18) 0.6063(10) 0.027(3) Uani 1 1 d DU . .
H51 H 0.4319 0.6810 0.5979 0.033 Uiso 1 1 calc R . .
C52 C 0.3040(11) 0.6466(19) 0.5716(10) 0.025(2) Uani 1 1 d DU . .
C53 C 0.3891(13) 0.4246(16) 0.7286(8) 0.021(4) Uani 1 1 d DU . .
H53A H 0.3538 0.3561 0.7199 0.031 Uiso 1 1 calc R . .
H53B H 0.3845 0.4642 0.7652 0.031 Uiso 1 1 calc R . .
H53C H 0.4489 0.4038 0.7378 0.031 Uiso 1 1 calc R . .
C54 C 0.4106(12) 0.8009(19) 0.4730(10) 0.028(3) Uani 1 1 d DU . .
H54 H 0.3907 0.7398 0.4440 0.033 Uiso 1 1 calc R . .
C55 C 0.4842(13) 0.8579(16) 0.4779(10) 0.028(3) Uani 1 1 d DU . .
H55 H 0.5135 0.8404 0.4503 0.034 Uiso 1 1 calc R . .
C56 C 0.5148(16) 0.9416(16) 0.5239(10) 0.034(3) Uani 1 1 d DU . .
H56 H 0.5677 0.9777 0.5299 0.041 Uiso 1 1 calc R . .
C57 C 0.4690(13) 0.9727(19) 0.5612(12) 0.031(3) Uani 1 1 d DU . .
H57 H 0.4879 1.0329 0.5908 0.038 Uiso 1 1 calc R . .
C58 C 0.3950(13) 0.9136(17) 0.5541(10) 0.030(3) Uani 1 1 d DU . .
C59 C 0.3386(14) 0.9411(18) 0.5876(10) 0.032(3) Uani 1 1 d DU . .
C60 C 0.3609(14) 1.017(2) 0.6372(10) 0.031(3) Uani 1 1 d DU . .
H60 H 0.4096 1.0651 0.6473 0.037 Uiso 1 1 calc R . .
C61 C 0.2354(12) 0.9602(18) 0.6538(12) 0.027(3) Uani 1 1 d DU . .
H61 H 0.1986 0.9735 0.6763 0.032 Uiso 1 1 calc R . .
C62 C 0.2115(14) 0.880(2) 0.6044(11) 0.030(3) Uani 1 1 d DU . .
H62 H 0.1610 0.8354 0.5939 0.036 Uiso 1 1 calc R . .
C63 C 0.2673(13) 0.8703(19) 0.5726(11) 0.029(2) Uani 1 1 d DU . .
C64 C 0.3325(12) 1.0875(15) 0.7276(9) 0.021(4) Uani 1 1 d DU . .
H64A H 0.3513 1.0379 0.7649 0.032 Uiso 1 1 calc R . .
H64B H 0.2826 1.1312 0.7269 0.032 Uiso 1 1 calc R . .
H64C H 0.3789 1.1394 0.7296 0.032 Uiso 1 1 calc R . .
P1 P 0.8919(6) 0.7649(9) 0.2886(4) 0.0349(19) Uani 1 1 d U . .
F1 F 0.9791(12) 0.6958(15) 0.2944(9) 0.054(4) Uani 1 1 d U . .
F2 F 0.9462(10) 0.8369(13) 0.3518(7) 0.048(3) Uani 1 1 d U . .
F3 F 0.8085(9) 0.8270(14) 0.2861(9) 0.048(3) Uani 1 1 d U . .
F4 F 0.8413(11) 0.7116(14) 0.2248(7) 0.062(4) Uani 1 1 d U . .
F5 F 0.9182(10) 0.8700(14) 0.2505(9) 0.051(3) Uani 1 1 d U . .
F6 F 0.8713(10) 0.6682(15) 0.3328(9) 0.057(4) Uani 1 1 d U . .
P2 P 0.5945(5) 0.2567(7) 0.2063(4) 0.0225(15) Uani 1 1 d U . .
F7 F 0.6597(10) 0.3421(14) 0.1924(8) 0.045(3) Uani 1 1 d U . .
F8 F 0.6711(9) 0.1854(12) 0.2561(7) 0.033(3) Uani 1 1 d U . .
F9 F 0.5269(9) 0.1756(12) 0.2180(7) 0.028(3) Uani 1 1 d U . .
F10 F 0.5153(9) 0.3235(12) 0.1559(7) 0.035(3) Uani 1 1 d U . .
F11 F 0.5900(10) 0.3391(12) 0.2627(8) 0.037(3) Uani 1 1 d U . .
F12 F 0.5967(9) 0.1772(12) 0.1495(7) 0.031(3) Uani 1 1 d U . .
P3 P 0.1051(6) 0.2641(8) 0.2111(4) 0.0296(17) Uani 1 1 d U . .
F13 F 0.0243(11) 0.2016(15) 0.2090(10) 0.056(3) Uani 1 1 d U . .
F14 F 0.0883(11) 0.3541(15) 0.2528(9) 0.051(3) Uani 1 1 d U . .
F15 F 0.1900(10) 0.3330(14) 0.2128(8) 0.044(3) Uani 1 1 d U . .
F16 F 0.1236(11) 0.1708(14) 0.1724(8) 0.052(3) Uani 1 1 d U . .
F17 F 0.0539(10) 0.3254(12) 0.1484(8) 0.049(3) Uani 1 1 d U . .
F18 F 0.1625(11) 0.1896(14) 0.2696(8) 0.051(3) Uani 1 1 d U . .
P4 P 0.7340(5) 0.7679(8) 0.9654(3) 0.0246(14) Uani 1 1 d U . .
F19 F 0.7911(9) 0.6482(10) 0.9645(7) 0.030(3) Uani 1 1 d U . .
F20 F 0.6611(9) 0.6779(11) 0.9668(7) 0.037(3) Uani 1 1 d U . .
F21 F 0.6733(9) 0.8708(12) 0.9633(8) 0.036(3) Uani 1 1 d U . .
F22 F 0.8117(8) 0.8505(11) 0.9657(7) 0.030(3) Uani 1 1 d U . .
F23 F 0.7022(8) 0.7679(11) 0.8899(6) 0.028(2) Uani 1 1 d U . .
F24 F 0.7662(10) 0.7447(14) 1.0285(5) 0.024(2) Uani 1 1 d U . .
P5 P 0.4039(6) 0.7559(9) 0.2927(5) 0.0337(18) Uani 1 1 d U . .
F25 F 0.4707(10) 0.6667(14) 0.2808(8) 0.042(3) Uani 1 1 d U . .
F26 F 0.4054(10) 0.6785(13) 0.3495(7) 0.039(3) Uani 1 1 d U . .
F27 F 0.3366(10) 0.8344(13) 0.3058(8) 0.039(3) Uani 1 1 d U . .
F28 F 0.4048(11) 0.8295(14) 0.2367(9) 0.045(3) Uani 1 1 d U . .
F29 F 0.3311(11) 0.6898(13) 0.2468(8) 0.040(3) Uani 1 1 d U . .
F30 F 0.4786(10) 0.8280(13) 0.3410(8) 0.046(3) Uani 1 1 d U . .
P6 P 0.7355(7) 0.7502(7) 0.4666(3) 0.0380(17) Uani 1 1 d U . .
F31 F 0.6966(9) 0.7527(11) 0.3920(6) 0.032(2) Uani 1 1 d U . .
F32 F 0.6806(10) 0.8644(12) 0.4670(7) 0.039(3) Uani 1 1 d U . .
F33 F 0.7811(9) 0.7728(13) 0.5460(5) 0.033(2) Uani 1 1 d U . .
F34 F 0.7980(10) 0.6658(13) 0.4672(8) 0.042(3) Uani 1 1 d U . .
F35 F 0.8133(10) 0.8396(13) 0.4709(7) 0.041(3) Uani 1 1 d U . .
F36 F 0.6611(9) 0.6751(11) 0.4635(7) 0.032(3) Uani 1 1 d U . .
N1S N 1.0575(14) 0.776(2) 0.1528(12) 0.051(6) Uani 1 1 d DU . .
C1S C 1.0096(15) 0.8492(19) 0.1416(12) 0.040(6) Uani 1 1 d DU . .
C2S C 0.9443(15) 0.934(2) 0.1155(15) 0.048(6) Uani 1 1 d DU . .
H2S1 H 0.9248 0.9333 0.0691 0.072 Uiso 1 1 calc R . .
H2S2 H 0.9679 1.0091 0.1313 0.072 Uiso 1 1 calc R . .
H2S3 H 0.8959 0.9186 0.1285 0.072 Uiso 1 1 calc R . .
N2S N 0.5901(15) 0.754(2) 0.1434(12) 0.060(6) Uani 1 1 d DU . .
C3S C 0.6221(18) 0.682(2) 0.1266(14) 0.054(6) Uani 1 1 d DU . .
C4S C 0.6709(17) 0.596(2) 0.1097(14) 0.049(6) Uani 1 1 d DU . .
H4S1 H 0.7289 0.6238 0.1180 0.073 Uiso 1 1 calc R . .
H4S2 H 0.6432 0.5775 0.0646 0.073 Uiso 1 1 calc R . .
H4S3 H 0.6738 0.5280 0.1352 0.073 Uiso 1 1 calc R . .
N3S N 1.0583(13) 0.7779(19) 0.6573(12) 0.045(6) Uani 1 1 d DU . .
C5S C 1.0076(15) 0.8485(19) 0.6368(12) 0.039(6) Uani 1 1 d DU . .
C6S C 0.9435(15) 0.936(2) 0.6149(15) 0.046(6) Uani 1 1 d DU . .
H6S1 H 0.9713 1.0086 0.6133 0.069 Uiso 1 1 calc R . .
H6S2 H 0.9129 0.9428 0.6442 0.069 Uiso 1 1 calc R . .
H6S3 H 0.9029 0.9173 0.5724 0.069 Uiso 1 1 calc R . .
N4S N 0.4085(13) 0.257(2) 0.3518(10) 0.040(5) Uani 1 1 d DU . .
C7S C 0.3743(14) 0.1907(17) 0.3705(11) 0.029(5) Uani 1 1 d DU . .
C8S C 0.3329(17) 0.101(2) 0.3925(14) 0.050(6) Uani 1 1 d DU . .
H8S1 H 0.3483 0.1071 0.4385 0.075 Uiso 1 1 calc R . .
H8S2 H 0.3518 0.0271 0.3825 0.075 Uiso 1 1 calc R . .
H8S3 H 0.2707 0.1070 0.3713 0.075 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
Ir1 C31 1.880(19) . ?
Ir1 C20 1.959(19) . ?
Ir1 N3 2.052(17) . ?
Ir1 N5 2.054(16) . ?
Ir1 N2 2.099(18) . ?
Ir1 N1 2.138(18) . ?
N1 C1 1.332(14) . ?
N1 C5 1.336(13) . ?
N2 C10 1.354(14) . ?
N2 C6 1.355(14) . ?
N3 C11 1.343(14) . ?
N3 C15 1.384(14) . ?
N4 C17 1.345(13) . ?
N4 C18 1.351(13) . ?
N4 C21 1.464(13) . ?
N5 C22 1.363(13) . ?
N5 C26 1.370(14) . ?
N6 C29 1.330(13) . ?
N6 C28 1.343(13) . ?
N6 C32 1.474(14) . ?
C1 C2 1.372(15) . ?
C1 H1 0.9500 . ?
C2 C3 1.356(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.452(13) . ?
C6 C7 1.366(14) . ?
C7 C8 1.382(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(15) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.350(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.341(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.358(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.360(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.442(14) . ?
C16 C17 1.360(15) . ?
C16 C20 1.390(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.359(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(13) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.377(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.467(13) . ?
C27 C28 1.400(15) . ?
C27 C31 1.406(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.407(13) . ?
C30 H30 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Ir2 C52 1.99(2) . ?
Ir2 N8 2.002(19) . ?
Ir2 C63 2.01(2) . ?
Ir2 N9 2.041(18) . ?
Ir2 N11 2.074(18) . ?
Ir2 N7 2.138(18) . ?
N7 C33 1.340(14) . ?
N7 C37 1.356(14) . ?
N8 C42 1.356(14) . ?
N8 C38 1.361(14) . ?
N9 C43 1.336(14) . ?
N9 C47 1.358(14) . ?
N10 C49 1.344(13) . ?
N10 C50 1.352(13) . ?
N10 C53 1.470(13) . ?
N11 C54 1.334(14) . ?
N11 C58 1.352(14) . ?
N12 C60 1.331(13) . ?
N12 C61 1.353(13) . ?
N12 C64 1.464(14) . ?
C33 C34 1.378(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(15) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.458(13) . ?
C38 C39 1.382(15) . ?
C39 C40 1.374(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.366(15) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(15) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.369(16) . ?
C43 H43 0.9500 . ?
C44 C45 1.367(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.366(16) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.458(14) . ?
C48 C49 1.391(15) . ?
C48 C52 1.396(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(16) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(13) . ?
C51 H51 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.378(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(16) . ?
C55 H55 0.9500 . ?
C56 C57 1.384(16) . ?
C56 H56 0.9500 . ?
C57 C58 1.383(16) . ?
C57 H57 0.9500 . ?
C58 C59 1.454(14) . ?
C59 C60 1.381(16) . ?
C59 C63 1.398(13) . ?
C60 H60 0.9500 . ?
C61 C62 1.41(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.383(13) . ?
C62 H62 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
P1 F4 1.519(17) . ?
P1 F3 1.565(16) . ?
P1 F2 1.627(17) . ?
P1 F6 1.64(2) . ?
P1 F1 1.642(18) . ?
P1 F5 1.66(2) . ?
P2 F9 1.582(16) . ?
P2 F12 1.603(16) . ?
P2 F7 1.604(17) . ?
P2 F8 1.604(17) . ?
P2 F10 1.606(16) . ?
P2 F11 1.631(17) . ?
P3 F16 1.511(17) . ?
P3 F14 1.517(19) . ?
P3 F13 1.532(18) . ?
P3 F17 1.545(17) . ?
P3 F18 1.588(18) . ?
P3 F15 1.631(18) . ?
P4 F24 1.356(11) . ?
P4 F21 1.577(15) . ?
P4 F23 1.595(14) . ?
P4 F22 1.630(14) . ?
P4 F20 1.631(15) . ?
P4 F19 1.715(15) . ?
P5 F29 1.501(18) . ?
P5 F28 1.54(2) . ?
P5 F26 1.571(18) . ?
P5 F27 1.574(17) . ?
P5 F30 1.579(18) . ?
P5 F25 1.634(16) . ?
P6 F34 1.446(16) . ?
P6 F36 1.514(17) . ?
P6 F31 1.573(14) . ?
P6 F32 1.638(17) . ?
P6 F35 1.657(17) . ?
P6 F33 1.697(12) . ?
N1S C1S 1.148(15) . ?
C1S C2S 1.447(16) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C3S 1.142(16) . ?
C3S C4S 1.449(16) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
N3S C5S 1.161(15) . ?
C5S C6S 1.447(16) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
N4S C7S 1.139(15) . ?
C7S C8S 1.458(16) . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 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
C31 Ir1 C20 82.2(8) . . ?
C31 Ir1 N3 95.1(7) . . ?
C20 Ir1 N3 80.2(6) . . ?
C31 Ir1 N5 81.3(6) . . ?
C20 Ir1 N5 92.1(7) . . ?
N3 Ir1 N5 171.9(6) . . ?
C31 Ir1 N2 177.4(8) . . ?
C20 Ir1 N2 99.8(8) . . ?
N3 Ir1 N2 86.8(7) . . ?
N5 Ir1 N2 97.0(7) . . ?
C31 Ir1 N1 101.8(8) . . ?
C20 Ir1 N1 175.4(8) . . ?
N3 Ir1 N1 97.1(6) . . ?
N5 Ir1 N1 90.7(6) . . ?
N2 Ir1 N1 76.2(6) . . ?
C1 N1 C5 119.4(18) . . ?
C1 N1 Ir1 123.3(14) . . ?
C5 N1 Ir1 117.2(12) . . ?
C10 N2 C6 119.8(19) . . ?
C10 N2 Ir1 125.1(14) . . ?
C6 N2 Ir1 114.9(13) . . ?
C11 N3 C15 120.5(17) . . ?
C11 N3 Ir1 124.3(13) . . ?
C15 N3 Ir1 115.0(11) . . ?
C17 N4 C18 120.0(18) . . ?
C17 N4 C21 119.8(16) . . ?
C18 N4 C21 120.0(16) . . ?
C22 N5 C26 120.4(17) . . ?
C22 N5 Ir1 125.3(13) . . ?
C26 N5 Ir1 113.8(11) . . ?
C29 N6 C28 117.8(18) . . ?
C29 N6 C32 124.8(17) . . ?
C28 N6 C32 116.8(16) . . ?
N1 C1 C2 120(2) . . ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 120(2) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 122(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 115(2) . . ?
C3 C4 H4 122.6 . . ?
C5 C4 H4 122.6 . . ?
N1 C5 C4 123.3(18) . . ?
N1 C5 C6 112.9(15) . . ?
C4 C5 C6 122.0(16) . . ?
N2 C6 C7 116.2(18) . . ?
N2 C6 C5 117.9(16) . . ?
C7 C6 C5 123.5(17) . . ?
C6 C7 C8 125(2) . . ?
C6 C7 H7 117.6 . . ?
C8 C7 H7 117.6 . . ?
C9 C8 C7 117(2) . . ?
C9 C8 H8 121.5 . . ?
C7 C8 H8 121.5 . . ?
C8 C9 C10 118(2) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
N2 C10 C9 123(2) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N3 C11 C12 122(2) . . ?
N3 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 115(2) . . ?
C13 C12 H12 122.4 . . ?
C11 C12 H12 122.4 . . ?
C12 C13 C14 125(2) . . ?
C12 C13 H13 117.3 . . ?
C14 C13 H13 117.3 . . ?
C13 C14 C15 117(2) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
C14 C15 N3 118.4(17) . . ?
C14 C15 C16 128.9(17) . . ?
N3 C15 C16 112.7(14) . . ?
C17 C16 C20 123.3(17) . . ?
C17 C16 C15 120.8(16) . . ?
C20 C16 C15 115.8(15) . . ?
N4 C17 C16 121.7(18) . . ?
N4 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
N4 C18 C19 115.8(19) . . ?
N4 C18 H18 122.1 . . ?
C19 C18 H18 122.1 . . ?
C18 C19 C20 129(2) . . ?
C18 C19 H19 115.5 . . ?
C20 C19 H19 115.5 . . ?
C16 C20 C19 109.9(17) . . ?
C16 C20 Ir1 116.2(13) . . ?
C19 C20 Ir1 133.9(13) . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 C23 125(2) . . ?
N5 C22 H22 117.7 . . ?
C23 C22 H22 117.7 . . ?
C22 C23 C24 113(2) . . ?
C22 C23 H23 123.4 . . ?
C24 C23 H23 123.4 . . ?
C25 C24 C23 124(2) . . ?
C25 C24 H24 118.1 . . ?
C23 C24 H24 118.1 . . ?
C24 C25 C26 119(2) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
N5 C26 C25 117.4(17) . . ?
N5 C26 C27 113.3(15) . . ?
C25 C26 C27 129.1(17) . . ?
C28 C27 C31 129.7(17) . . ?
C28 C27 C26 116.6(15) . . ?
C31 C27 C26 113.3(15) . . ?
N6 C28 C27 118.5(18) . . ?
N6 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
N6 C29 C30 121(2) . . ?
N6 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C31 128(2) . . ?
C29 C30 H30 115.9 . . ?
C31 C30 H30 115.9 . . ?
C27 C31 C30 104.2(17) . . ?
C27 C31 Ir1 118.1(12) . . ?
C30 C31 Ir1 137.4(14) . . ?
N6 C32 H32A 109.5 . . ?
N6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C52 Ir2 N8 100.1(9) . . ?
C52 Ir2 C63 85.8(9) . . ?
N8 Ir2 C63 172.8(8) . . ?
C52 Ir2 N9 80.4(6) . . ?
N8 Ir2 N9 87.8(8) . . ?
C63 Ir2 N9 97.3(8) . . ?
C52 Ir2 N11 95.5(7) . . ?
N8 Ir2 N11 95.4(7) . . ?
C63 Ir2 N11 79.8(7) . . ?
N9 Ir2 N11 175.3(7) . . ?
C52 Ir2 N7 174.4(8) . . ?
N8 Ir2 N7 76.6(6) . . ?
C63 Ir2 N7 97.9(9) . . ?
N9 Ir2 N7 94.8(6) . . ?
N11 Ir2 N7 89.4(7) . . ?
C33 N7 C37 122(2) . . ?
C33 N7 Ir2 123.9(15) . . ?
C37 N7 Ir2 113.3(12) . . ?
C42 N8 C38 109.5(19) . . ?
C42 N8 Ir2 128.9(15) . . ?
C38 N8 Ir2 121.6(13) . . ?
C43 N9 C47 119.7(18) . . ?
C43 N9 Ir2 123.9(14) . . ?
C47 N9 Ir2 115.3(12) . . ?
C49 N10 C50 120.2(18) . . ?
C49 N10 C53 119.4(15) . . ?
C50 N10 C53 120.4(16) . . ?
C54 N11 C58 122.9(18) . . ?
C54 N11 Ir2 123.0(14) . . ?
C58 N11 Ir2 114.1(12) . . ?
C60 N12 C61 124(2) . . ?
C60 N12 C64 119.5(17) . . ?
C61 N12 C64 116.2(18) . . ?
N7 C33 C34 122(2) . . ?
N7 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C35 C34 C33 119(2) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C36 C35 C34 117(2) . . ?
C36 C35 H35 121.3 . . ?
C34 C35 H35 121.3 . . ?
C35 C36 C37 125(2) . . ?
C35 C36 H36 117.7 . . ?
C37 C36 H36 117.7 . . ?
N7 C37 C36 115.0(18) . . ?
N7 C37 C38 117.1(16) . . ?
C36 C37 C38 127.5(18) . . ?
N8 C38 C39 130.4(19) . . ?
N8 C38 C37 110.8(16) . . ?
C39 C38 C37 118.7(17) . . ?
C40 C39 C38 115(2) . . ?
C40 C39 H39 122.5 . . ?
C38 C39 H39 122.5 . . ?
C41 C40 C39 119(2) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C40 C41 C42 120(2) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
N8 C42 C41 126(2) . . ?
N8 C42 H42 117.1 . . ?
C41 C42 H42 117.1 . . ?
N9 C43 C44 117(2) . . ?
N9 C43 H43 121.4 . . ?
C44 C43 H43 121.4 . . ?
C45 C44 C43 125(2) . . ?
C45 C44 H44 117.5 . . ?
C43 C44 H44 117.5 . . ?
C46 C45 C44 115(2) . . ?
C46 C45 H45 122.5 . . ?
C44 C45 H45 122.5 . . ?
C45 C46 C47 121(2) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
N9 C47 C46 121.1(17) . . ?
N9 C47 C48 113.7(15) . . ?
C46 C47 C48 124.8(17) . . ?
C49 C48 C52 119.2(17) . . ?
C49 C48 C47 125.1(16) . . ?
C52 C48 C47 115.1(15) . . ?
N10 C49 C48 120.4(17) . . ?
N10 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
N10 C50 C51 122(2) . . ?
N10 C50 H50 119.1 . . ?
C51 C50 H50 119.1 . . ?
C50 C51 C52 117.8(19) . . ?
C50 C51 H51 121.1 . . ?
C52 C51 H51 121.1 . . ?
C51 C52 C48 119.6(18) . . ?
C51 C52 Ir2 125.2(14) . . ?
C48 C52 Ir2 114.5(13) . . ?
N10 C53 H53A 109.5 . . ?
N10 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N10 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N11 C54 C55 120(2) . . ?
N11 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 119(2) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 H55 120.6 . . ?
C57 C56 C55 121(2) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C58 C57 C56 118(2) . . ?
C58 C57 H57 120.9 . . ?
C56 C57 H57 120.9 . . ?
N11 C58 C57 119.6(18) . . ?
N11 C58 C59 116.1(16) . . ?
C57 C58 C59 124.0(18) . . ?
C60 C59 C63 122.7(19) . . ?
C60 C59 C58 122.5(18) . . ?
C63 C59 C58 113.9(17) . . ?
N12 C60 C59 115(2) . . ?
N12 C60 H60 122.4 . . ?
C59 C60 H60 122.4 . . ?
N12 C61 C62 122(2) . . ?
N12 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
C63 C62 C61 115(2) . . ?
C63 C62 H62 122.7 . . ?
C61 C62 H62 122.7 . . ?
C62 C63 C59 121(2) . . ?
C62 C63 Ir2 123.6(15) . . ?
C59 C63 Ir2 115.7(14) . . ?
N12 C64 H64A 109.5 . . ?
N12 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N12 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
F4 P1 F3 88.9(10) . . ?
F4 P1 F2 172.5(12) . . ?
F3 P1 F2 89.5(9) . . ?
F4 P1 F6 97.0(11) . . ?
F3 P1 F6 87.8(10) . . ?
F2 P1 F6 90.3(10) . . ?
F4 P1 F1 92.3(11) . . ?
F3 P1 F1 177.0(12) . . ?
F2 P1 F1 89.7(9) . . ?
F6 P1 F1 89.3(11) . . ?
F4 P1 F5 88.7(11) . . ?
F3 P1 F5 92.1(10) . . ?
F2 P1 F5 84.0(10) . . ?
F6 P1 F5 174.3(11) . . ?
F1 P1 F5 90.7(11) . . ?
F9 P2 F12 90.5(9) . . ?
F9 P2 F7 177.6(10) . . ?
F12 P2 F7 89.6(9) . . ?
F9 P2 F8 90.2(9) . . ?
F12 P2 F8 90.4(8) . . ?
F7 P2 F8 92.2(8) . . ?
F9 P2 F10 87.6(8) . . ?
F12 P2 F10 88.6(8) . . ?
F7 P2 F10 90.0(8) . . ?
F8 P2 F10 177.6(10) . . ?
F9 P2 F11 89.3(9) . . ?
F12 P2 F11 178.5(10) . . ?
F7 P2 F11 90.6(9) . . ?
F8 P2 F11 91.1(8) . . ?
F10 P2 F11 89.9(9) . . ?
F16 P3 F14 177.2(12) . . ?
F16 P3 F13 89.9(11) . . ?
F14 P3 F13 89.5(11) . . ?
F16 P3 F17 88.4(10) . . ?
F14 P3 F17 94.3(11) . . ?
F13 P3 F17 90.5(10) . . ?
F16 P3 F18 83.6(10) . . ?
F14 P3 F18 93.7(10) . . ?
F13 P3 F18 91.1(11) . . ?
F17 P3 F18 171.9(12) . . ?
F16 P3 F15 90.8(10) . . ?
F14 P3 F15 89.8(10) . . ?
F13 P3 F15 178.8(11) . . ?
F17 P3 F15 88.6(10) . . ?
F18 P3 F15 90.0(10) . . ?
F24 P4 F21 101.0(10) . . ?
F24 P4 F23 167.7(9) . . ?
F21 P4 F23 90.6(9) . . ?
F24 P4 F22 96.2(10) . . ?
F21 P4 F22 92.6(8) . . ?
F23 P4 F22 87.5(8) . . ?
F24 P4 F20 82.0(10) . . ?
F21 P4 F20 91.3(9) . . ?
F23 P4 F20 93.6(8) . . ?
F22 P4 F20 176.0(10) . . ?
F24 P4 F19 80.7(9) . . ?
F21 P4 F19 174.5(9) . . ?
F23 P4 F19 87.4(8) . . ?
F22 P4 F19 92.4(8) . . ?
F20 P4 F19 83.7(8) . . ?
F29 P5 F28 88.7(10) . . ?
F29 P5 F26 91.6(11) . . ?
F28 P5 F26 178.1(12) . . ?
F29 P5 F27 88.7(9) . . ?
F28 P5 F27 92.7(10) . . ?
F26 P5 F27 89.1(10) . . ?
F29 P5 F30 178.4(11) . . ?
F28 P5 F30 91.1(11) . . ?
F26 P5 F30 88.8(10) . . ?
F27 P5 F30 89.7(9) . . ?
F29 P5 F25 89.1(10) . . ?
F28 P5 F25 90.7(10) . . ?
F26 P5 F25 87.4(10) . . ?
F27 P5 F25 175.9(12) . . ?
F30 P5 F25 92.4(9) . . ?
F34 P6 F36 100.5(9) . . ?
F34 P6 F31 92.1(9) . . ?
F36 P6 F31 87.2(9) . . ?
F34 P6 F32 168.0(11) . . ?
F36 P6 F32 91.5(9) . . ?
F31 P6 F32 88.7(8) . . ?
F34 P6 F35 83.3(9) . . ?
F36 P6 F35 176.1(9) . . ?
F31 P6 F35 93.3(9) . . ?
F32 P6 F35 84.7(9) . . ?
F34 P6 F33 93.2(10) . . ?
F36 P6 F33 100.7(9) . . ?
F31 P6 F33 169.5(8) . . ?
F32 P6 F33 84.3(8) . . ?
F35 P6 F33 78.3(8) . . ?
N1S C1S C2S 169(3) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 174(3) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N3S C5S C6S 177(3) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
N4S C7S C8S 176(3) . . ?
C7S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 Ir1 N1 C1 -2.2(18) . . . . ?
C20 Ir1 N1 C1 148(9) . . . . ?
N3 Ir1 N1 C1 94.6(17) . . . . ?
N5 Ir1 N1 C1 -83.4(17) . . . . ?
N2 Ir1 N1 C1 179.5(17) . . . . ?
C31 Ir1 N1 C5 176.2(14) . . . . ?
C20 Ir1 N1 C5 -34(10) . . . . ?
N3 Ir1 N1 C5 -87.0(15) . . . . ?
N5 Ir1 N1 C5 95.0(15) . . . . ?
N2 Ir1 N1 C5 -2.0(15) . . . . ?
C31 Ir1 N2 C10 139(18) . . . . ?
C20 Ir1 N2 C10 -1.8(19) . . . . ?
N3 Ir1 N2 C10 -81.3(18) . . . . ?
N5 Ir1 N2 C10 91.6(18) . . . . ?
N1 Ir1 N2 C10 -179.4(18) . . . . ?
C31 Ir1 N2 C6 -45(20) . . . . ?
C20 Ir1 N2 C6 173.9(16) . . . . ?
N3 Ir1 N2 C6 94.4(17) . . . . ?
N5 Ir1 N2 C6 -92.7(17) . . . . ?
N1 Ir1 N2 C6 -3.7(17) . . . . ?
C31 Ir1 N3 C11 94.5(19) . . . . ?
C20 Ir1 N3 C11 176(2) . . . . ?
N5 Ir1 N3 C11 158(4) . . . . ?
N2 Ir1 N3 C11 -83.8(18) . . . . ?
N1 Ir1 N3 C11 -8.1(19) . . . . ?
C31 Ir1 N3 C15 -81.1(17) . . . . ?
C20 Ir1 N3 C15 0.0(16) . . . . ?
N5 Ir1 N3 C15 -18(6) . . . . ?
N2 Ir1 N3 C15 100.6(16) . . . . ?
N1 Ir1 N3 C15 176.3(15) . . . . ?
C31 Ir1 N5 C22 -175.1(18) . . . . ?
C20 Ir1 N5 C22 103.1(17) . . . . ?
N3 Ir1 N5 C22 121(5) . . . . ?
N2 Ir1 N5 C22 3.0(17) . . . . ?
N1 Ir1 N5 C22 -73.3(17) . . . . ?
C31 Ir1 N5 C26 -2.8(15) . . . . ?
C20 Ir1 N5 C26 -84.6(16) . . . . ?
N3 Ir1 N5 C26 -67(6) . . . . ?
N2 Ir1 N5 C26 175.2(15) . . . . ?
N1 Ir1 N5 C26 99.0(15) . . . . ?
C5 N1 C1 C2 8(3) . . . . ?
Ir1 N1 C1 C2 -173.2(16) . . . . ?
N1 C1 C2 C3 -4(3) . . . . ?
C1 C2 C3 C4 1(3) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C1 N1 C5 C4 -10(3) . . . . ?
Ir1 N1 C5 C4 172.0(17) . . . . ?
C1 N1 C5 C6 -174.6(19) . . . . ?
Ir1 N1 C5 C6 7(2) . . . . ?
C3 C4 C5 N1 6(3) . . . . ?
C3 C4 C5 C6 170(2) . . . . ?
C10 N2 C6 C7 -12(3) . . . . ?
Ir1 N2 C6 C7 172.1(17) . . . . ?
C10 N2 C6 C5 -175.2(19) . . . . ?
Ir1 N2 C6 C5 9(3) . . . . ?
N1 C5 C6 N2 -10(3) . . . . ?
C4 C5 C6 N2 -176(2) . . . . ?
N1 C5 C6 C7 -172(2) . . . . ?
C4 C5 C6 C7 22(4) . . . . ?
N2 C6 C7 C8 11(4) . . . . ?
C5 C6 C7 C8 173(2) . . . . ?
C6 C7 C8 C9 -7(4) . . . . ?
C7 C8 C9 C10 4(3) . . . . ?
C6 N2 C10 C9 10(3) . . . . ?
Ir1 N2 C10 C9 -174.4(16) . . . . ?
C8 C9 C10 N2 -6(3) . . . . ?
C15 N3 C11 C12 -1(3) . . . . ?
Ir1 N3 C11 C12 -176.8(16) . . . . ?
N3 C11 C12 C13 -7(3) . . . . ?
C11 C12 C13 C14 12(3) . . . . ?
C12 C13 C14 C15 -7(4) . . . . ?
C13 C14 C15 N3 -2(3) . . . . ?
C13 C14 C15 C16 178(2) . . . . ?
C11 N3 C15 C14 6(3) . . . . ?
Ir1 N3 C15 C14 -178.3(16) . . . . ?
C11 N3 C15 C16 -174(2) . . . . ?
Ir1 N3 C15 C16 2(2) . . . . ?
C14 C15 C16 C17 0(4) . . . . ?
N3 C15 C16 C17 180(2) . . . . ?
C14 C15 C16 C20 177(2) . . . . ?
N3 C15 C16 C20 -3(3) . . . . ?
C18 N4 C17 C16 2(3) . . . . ?
C21 N4 C17 C16 -174(2) . . . . ?
C20 C16 C17 N4 -2(4) . . . . ?
C15 C16 C17 N4 175(2) . . . . ?
C17 N4 C18 C19 1(3) . . . . ?
C21 N4 C18 C19 176.8(19) . . . . ?
N4 C18 C19 C20 -5(4) . . . . ?
C17 C16 C20 C19 -1(3) . . . . ?
C15 C16 C20 C19 -178(2) . . . . ?
C17 C16 C20 Ir1 -179.8(18) . . . . ?
C15 C16 C20 Ir1 3(3) . . . . ?
C18 C19 C20 C16 5(3) . . . . ?
C18 C19 C20 Ir1 -176.8(19) . . . . ?
C31 Ir1 C20 C16 94.9(17) . . . . ?
N3 Ir1 C20 C16 -1.7(17) . . . . ?
N5 Ir1 C20 C16 175.8(17) . . . . ?
N2 Ir1 C20 C16 -86.7(17) . . . . ?
N1 Ir1 C20 C16 -56(10) . . . . ?
C31 Ir1 C20 C19 -84(2) . . . . ?
N3 Ir1 C20 C19 180(2) . . . . ?
N5 Ir1 C20 C19 -3(2) . . . . ?
N2 Ir1 C20 C19 95(2) . . . . ?
N1 Ir1 C20 C19 126(9) . . . . ?
C26 N5 C22 C23 11(3) . . . . ?
Ir1 N5 C22 C23 -177.4(15) . . . . ?
N5 C22 C23 C24 -12(3) . . . . ?
C22 C23 C24 C25 4(3) . . . . ?
C23 C24 C25 C26 4(4) . . . . ?
C22 N5 C26 C25 -2(3) . . . . ?
Ir1 N5 C26 C25 -174.2(17) . . . . ?
C22 N5 C26 C27 173.6(19) . . . . ?
Ir1 N5 C26 C27 1(2) . . . . ?
C24 C25 C26 N5 -5(3) . . . . ?
C24 C25 C26 C27 -180(2) . . . . ?
N5 C26 C27 C28 176.2(19) . . . . ?
C25 C26 C27 C28 -9(4) . . . . ?
N5 C26 C27 C31 2(3) . . . . ?
C25 C26 C27 C31 177(2) . . . . ?
C29 N6 C28 C27 3(3) . . . . ?
C32 N6 C28 C27 174.0(18) . . . . ?
C31 C27 C28 N6 -4(4) . . . . ?
C26 C27 C28 N6 -177(2) . . . . ?
C28 N6 C29 C30 -6(3) . . . . ?
C32 N6 C29 C30 -176(2) . . . . ?
N6 C29 C30 C31 11(4) . . . . ?
C28 C27 C31 C30 7(3) . . . . ?
C26 C27 C31 C30 -179.8(19) . . . . ?
C28 C27 C31 Ir1 -177.9(19) . . . . ?
C26 C27 C31 Ir1 -5(3) . . . . ?
C29 C30 C31 C27 -10(3) . . . . ?
C29 C30 C31 Ir1 176.4(19) . . . . ?
C20 Ir1 C31 C27 97.7(17) . . . . ?
N3 Ir1 C31 C27 177.0(16) . . . . ?
N5 Ir1 C31 C27 4.3(16) . . . . ?
N2 Ir1 C31 C27 -44(20) . . . . ?
N1 Ir1 C31 C27 -84.6(17) . . . . ?
C20 Ir1 C31 C30 -90(2) . . . . ?
N3 Ir1 C31 C30 -10(2) . . . . ?
N5 Ir1 C31 C30 177(3) . . . . ?
N2 Ir1 C31 C30 129(18) . . . . ?
N1 Ir1 C31 C30 88(2) . . . . ?
C52 Ir2 N7 C33 123(8) . . . . ?
N8 Ir2 N7 C33 176.8(18) . . . . ?
C63 Ir2 N7 C33 -7.9(18) . . . . ?
N9 Ir2 N7 C33 90.2(17) . . . . ?
N11 Ir2 N7 C33 -87.5(17) . . . . ?
C52 Ir2 N7 C37 -50(9) . . . . ?
N8 Ir2 N7 C37 4.0(15) . . . . ?
C63 Ir2 N7 C37 179.3(15) . . . . ?
N9 Ir2 N7 C37 -82.6(16) . . . . ?
N11 Ir2 N7 C37 99.7(16) . . . . ?
C52 Ir2 N8 C42 -6(2) . . . . ?
C63 Ir2 N8 C42 139(6) . . . . ?
N9 Ir2 N8 C42 -86(2) . . . . ?
N11 Ir2 N8 C42 91(2) . . . . ?
N7 Ir2 N8 C42 179(2) . . . . ?
C52 Ir2 N8 C38 176.4(16) . . . . ?
C63 Ir2 N8 C38 -39(8) . . . . ?
N9 Ir2 N8 C38 96.5(17) . . . . ?
N11 Ir2 N8 C38 -87.0(17) . . . . ?
N7 Ir2 N8 C38 1.0(16) . . . . ?
C52 Ir2 N9 C43 172(2) . . . . ?
N8 Ir2 N9 C43 -87.4(19) . . . . ?
C63 Ir2 N9 C43 88(2) . . . . ?
N11 Ir2 N9 C43 141(9) . . . . ?
N7 Ir2 N9 C43 -11(2) . . . . ?
C52 Ir2 N9 C47 3.6(17) . . . . ?
N8 Ir2 N9 C47 104.2(16) . . . . ?
C63 Ir2 N9 C47 -80.8(18) . . . . ?
N11 Ir2 N9 C47 -28(10) . . . . ?
N7 Ir2 N9 C47 -179.5(16) . . . . ?
C52 Ir2 N11 C54 94.8(19) . . . . ?
N8 Ir2 N11 C54 -5.9(19) . . . . ?
C63 Ir2 N11 C54 179(2) . . . . ?
N9 Ir2 N11 C54 126(9) . . . . ?
N7 Ir2 N11 C54 -82.4(18) . . . . ?
C52 Ir2 N11 C58 -84.7(18) . . . . ?
N8 Ir2 N11 C58 174.6(16) . . . . ?
C63 Ir2 N11 C58 0.0(17) . . . . ?
N9 Ir2 N11 C58 -54(10) . . . . ?
N7 Ir2 N11 C58 98.2(17) . . . . ?
C37 N7 C33 C34 -5(3) . . . . ?
Ir2 N7 C33 C34 -177.4(16) . . . . ?
N7 C33 C34 C35 5(3) . . . . ?
C33 C34 C35 C36 -6(3) . . . . ?
C34 C35 C36 C37 7(4) . . . . ?
C33 N7 C37 C36 6(3) . . . . ?
Ir2 N7 C37 C36 178.4(15) . . . . ?
C33 N7 C37 C38 178.8(18) . . . . ?
Ir2 N7 C37 C38 -8(2) . . . . ?
C35 C36 C37 N7 -6(4) . . . . ?
C35 C36 C37 C38 -179(2) . . . . ?
C42 N8 C38 C39 0(3) . . . . ?
Ir2 N8 C38 C39 178(2) . . . . ?
C42 N8 C38 C37 176.3(18) . . . . ?
Ir2 N8 C38 C37 -5(2) . . . . ?
N7 C37 C38 N8 9(3) . . . . ?
C36 C37 C38 N8 -179(2) . . . . ?
N7 C37 C38 C39 -174(2) . . . . ?
C36 C37 C38 C39 -2(3) . . . . ?
N8 C38 C39 C40 0(4) . . . . ?
C37 C38 C39 C40 -176(2) . . . . ?
C38 C39 C40 C41 5(4) . . . . ?
C39 C40 C41 C42 -10(4) . . . . ?
C38 N8 C42 C41 -5(3) . . . . ?
Ir2 N8 C42 C41 176.7(19) . . . . ?
C40 C41 C42 N8 11(4) . . . . ?
C47 N9 C43 C44 -12(3) . . . . ?
Ir2 N9 C43 C44 179.8(16) . . . . ?
N9 C43 C44 C45 13(4) . . . . ?
C43 C44 C45 C46 -6(3) . . . . ?
C44 C45 C46 C47 -2(4) . . . . ?
C43 N9 C47 C46 5(3) . . . . ?
Ir2 N9 C47 C46 173.9(18) . . . . ?
C43 N9 C47 C48 -167(2) . . . . ?
Ir2 N9 C47 C48 1(3) . . . . ?
C45 C46 C47 N9 3(4) . . . . ?
C45 C46 C47 C48 174(2) . . . . ?
N9 C47 C48 C49 -178(2) . . . . ?
C46 C47 C48 C49 9(4) . . . . ?
N9 C47 C48 C52 -8(3) . . . . ?
C46 C47 C48 C52 180(2) . . . . ?
C50 N10 C49 C48 -7(4) . . . . ?
C53 N10 C49 C48 174(2) . . . . ?
C52 C48 C49 N10 5(4) . . . . ?
C47 C48 C49 N10 175(2) . . . . ?
C49 N10 C50 C51 9(4) . . . . ?
C53 N10 C50 C51 -172(2) . . . . ?
N10 C50 C51 C52 -11(4) . . . . ?
C50 C51 C52 C48 9(4) . . . . ?
C50 C51 C52 Ir2 179.2(18) . . . . ?
C49 C48 C52 C51 -7(4) . . . . ?
C47 C48 C52 C51 -178(2) . . . . ?
C49 C48 C52 Ir2 -177.8(18) . . . . ?
C47 C48 C52 Ir2 11(3) . . . . ?
N8 Ir2 C52 C51 95(2) . . . . ?
C63 Ir2 C52 C51 -80(2) . . . . ?
N9 Ir2 C52 C51 -179(2) . . . . ?
N11 Ir2 C52 C51 -1(2) . . . . ?
N7 Ir2 C52 C51 149(8) . . . . ?
N8 Ir2 C52 C48 -94.1(19) . . . . ?
C63 Ir2 C52 C48 90.1(19) . . . . ?
N9 Ir2 C52 C48 -8.1(18) . . . . ?
N11 Ir2 C52 C48 169.4(19) . . . . ?
N7 Ir2 C52 C48 -41(10) . . . . ?
C58 N11 C54 C55 -4(3) . . . . ?
Ir2 N11 C54 C55 176.5(16) . . . . ?
N11 C54 C55 C56 5(3) . . . . ?
C54 C55 C56 C57 -5(3) . . . . ?
C55 C56 C57 C58 4(3) . . . . ?
C54 N11 C58 C57 3(4) . . . . ?
Ir2 N11 C58 C57 -177.1(17) . . . . ?
C54 N11 C58 C59 177(2) . . . . ?
Ir2 N11 C58 C59 -3(3) . . . . ?
C56 C57 C58 N11 -3(4) . . . . ?
C56 C57 C58 C59 -177(2) . . . . ?
N11 C58 C59 C60 176(2) . . . . ?
C57 C58 C59 C60 -11(4) . . . . ?
N11 C58 C59 C63 6(3) . . . . ?
C57 C58 C59 C63 180(2) . . . . ?
C61 N12 C60 C59 -6(4) . . . . ?
C64 N12 C60 C59 173(2) . . . . ?
C63 C59 C60 N12 0(4) . . . . ?
C58 C59 C60 N12 -169(2) . . . . ?
C60 N12 C61 C62 8(4) . . . . ?
C64 N12 C61 C62 -171(2) . . . . ?
N12 C61 C62 C63 -3(4) . . . . ?
C61 C62 C63 C59 -3(4) . . . . ?
C61 C62 C63 Ir2 177.4(17) . . . . ?
C60 C59 C63 C62 5(4) . . . . ?
C58 C59 C63 C62 175(2) . . . . ?
C60 C59 C63 Ir2 -176(2) . . . . ?
C58 C59 C63 Ir2 -6(3) . . . . ?
C52 Ir2 C63 C62 -81(2) . . . . ?
N8 Ir2 C63 C62 134(6) . . . . ?
N9 Ir2 C63 C62 -1(2) . . . . ?
N11 Ir2 C63 C62 -177(2) . . . . ?
N7 Ir2 C63 C62 95(2) . . . . ?
C52 Ir2 C63 C59 99.8(19) . . . . ?
N8 Ir2 C63 C59 -45(8) . . . . ?
N9 Ir2 C63 C59 179.5(18) . . . . ?
N11 Ir2 C63 C59 3.4(18) . . . . ?
N7 Ir2 C63 C59 -84.5(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.620
_refine_diff_density_min         -2.499
_refine_diff_density_rms         0.205

# start Validation Reply Form
_vrf_PLAT113_I                   
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space-group.        P21     
RESPONSE: Although most of the structure obeys the lattice
halving, one PF6 group could not be refined satisfactorily, and the R value
in the halved lattice was 10.0% versus 6.4% for the larger unit cell.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_preparation       Luminescent
