# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

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

data_P8_0m
_database_code_depnum_ccdc_archive 'CCDC 1895106'
loop_
_audit_author_name
_audit_author_address
'Christoph Janiak'
;University of Duesseldorf
Germany
;
_audit_update_record             
;
2019-07-02 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
"(dipyrido[3,2-a:2',3'-c]phenazine-κ²N,N')-bis{1-methyl-2-(naphthalen-2-yl)-1H-benzo[d]imidazole-\kN,C)}-iridium(III) hexafluorophosphate 3(1,2-dichloroethane) 0.33hexane solvate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C54 H36 Ir N8, 0.5(C7.28 H6.56 Cl3.28), F6 P, 2.18(C2 H4 Cl2)
;
_chemical_formula_sum            'C62 H48 Cl6 F6 Ir N8 P'
_chemical_formula_weight         1454.95

# start Validation Reply Form
_vrf_PLAT315_P8_0m               
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C64 Check
RESPONSE: The less than half-occupied hexane solvent molecule is quite 
strongly disordered and could not be satisfactorily refined to a 
reasonable structure. Thus, the hydrogen atoms on the carbon atoms 
were not included.
;
_vrf_PLAT971_P8_0m               
;
PROBLEM: Check Calcd Resid. Dens. 1.90A From C2 3.07 eA-3
etc.
RESPONSE: Larger residual electron density up to 3.1 e \%A^--3^ 
indicates some unrefined solvent molecules and disorder of the 
solvent molecules within the solvent occupied voids between the 
complex molecules.
;
# end Validation Reply Form


# end Validation Reply For

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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'

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

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

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

_cell_length_a                   14.2342(14)
_cell_length_b                   15.3701(15)
_cell_length_c                   15.5819(15)
_cell_angle_alpha                65.102(3)
_cell_angle_beta                 83.431(3)
_cell_angle_gamma                78.541(3)
_cell_volume                     3028.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9790
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      29.64

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.561
_shelx_estimated_absorpt_T_min   0.524
_shelx_estimated_absorpt_T_max   0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            330048
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.899
_diffrn_reflns_theta_max         25.599
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11401
_reflns_number_gt                11041
_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 SMART (Bruker, 1997)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2016)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+17.7437P] 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         11401
_refine_ls_number_parameters     774
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1133
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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_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
Ir Ir 0.25212(2) 0.40859(2) 0.69142(2) 0.01586(7) Uani 1 1 d . . . . .
N1 N 0.3212(3) 0.5294(3) 0.6625(3) 0.0196(8) Uani 1 1 d . . . . .
N2 N 0.4467(3) 0.6939(3) 0.8150(3) 0.0256(9) Uani 1 1 d . . . . .
N3 N 0.3831(3) 0.5605(3) 0.9921(3) 0.0261(9) Uani 1 1 d . . . . .
N4 N 0.2756(3) 0.3943(3) 0.8297(3) 0.0193(8) Uani 1 1 d . . . . .
N5 N 0.1255(3) 0.5029(3) 0.6717(3) 0.0178(8) Uani 1 1 d . . . . .
N6 N 0.0133(3) 0.6122(3) 0.5768(3) 0.0202(8) Uani 1 1 d . . . . .
N7 N 0.3729(3) 0.3079(3) 0.7016(3) 0.0170(8) Uani 1 1 d . . . . .
N8 N 0.4427(3) 0.1548(3) 0.7369(3) 0.0248(9) Uani 1 1 d . . . . .
C1 C 0.3456(4) 0.5936(4) 0.5782(3) 0.0243(10) Uani 1 1 d . . . . .
H1 H 0.3313 0.5871 0.5233 0.029 Uiso 1 1 calc R U . . .
C2 C 0.3913(4) 0.6702(4) 0.5670(4) 0.0290(11) Uani 1 1 d . . . . .
H2 H 0.4083 0.7144 0.5055 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4115(4) 0.6813(4) 0.6457(4) 0.0265(11) Uani 1 1 d . . . . .
H3 H 0.4418 0.7335 0.6394 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3865(3) 0.6140(3) 0.7354(3) 0.0213(9) Uani 1 1 d . . . . .
C5 C 0.4039(3) 0.6216(4) 0.8225(4) 0.0219(10) Uani 1 1 d . . . . .
C6 C 0.4568(4) 0.7025(4) 0.8961(4) 0.0271(11) Uani 1 1 d . . . . .
C7 C 0.5001(4) 0.7797(4) 0.8920(4) 0.0345(12) Uani 1 1 d . . . . .
H7 H 0.5236 0.8233 0.8332 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5077(5) 0.7907(5) 0.9732(5) 0.0398(14) Uani 1 1 d . . . . .
H8 H 0.5363 0.8428 0.9703 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4741(5) 0.7265(5) 1.0608(4) 0.0381(13) Uani 1 1 d . . . . .
H9 H 0.4795 0.7364 1.1161 0.046 Uiso 1 1 calc R U . . .
C10 C 0.4336(4) 0.6497(4) 1.0679(4) 0.0333(12) Uani 1 1 d . . . . .
H10 H 0.4122 0.6061 1.1279 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4240(4) 0.6359(4) 0.9852(4) 0.0266(11) Uani 1 1 d . . . . .
C12 C 0.3727(3) 0.5537(4) 0.9118(3) 0.0218(10) Uani 1 1 d . . . . .
C13 C 0.3286(3) 0.4737(3) 0.9163(3) 0.0211(9) Uani 1 1 d . . . . .
C14 C 0.2999(4) 0.4018(4) 1.0010(3) 0.0262(11) Uani 1 1 d . . . . .
H14 H 0.3061 0.4046 1.0599 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2626(4) 0.3270(4) 0.9982(4) 0.0288(11) Uani 1 1 d . . . . .
H15 H 0.2443 0.2769 1.0553 0.035 Uiso 1 1 calc R U . . .
C16 C 0.2516(4) 0.3250(4) 0.9116(3) 0.0235(10) Uani 1 1 d . . . . .
H16 H 0.2263 0.2726 0.9107 0.028 Uiso 1 1 calc R U . . .
C17 C 0.3415(3) 0.5393(3) 0.7410(3) 0.0184(9) Uani 1 1 d . . . . .
C18 C 0.3147(3) 0.4672(3) 0.8317(3) 0.0182(9) Uani 1 1 d . . . . .
C19 C 0.0615(3) 0.5420(3) 0.7256(3) 0.0206(9) Uani 1 1 d . . . . .
C20 C 0.0579(4) 0.5219(4) 0.8219(4) 0.0287(11) Uani 1 1 d . . . . .
H20 H 0.1047 0.4744 0.8633 0.034 Uiso 1 1 calc R U . . .
C21 C -0.0169(4) 0.5743(4) 0.8541(4) 0.0327(12) Uani 1 1 d . . . . .
H21 H -0.0217 0.5622 0.9193 0.039 Uiso 1 1 calc R U . . .
C22 C -0.0857(4) 0.6447(4) 0.7933(4) 0.0331(12) Uani 1 1 d . . . . .
H22 H -0.1355 0.6797 0.8182 0.040 Uiso 1 1 calc R U . . .
C23 C -0.0832(4) 0.6648(4) 0.6984(4) 0.0280(11) Uani 1 1 d . . . . .
H23 H -0.1299 0.7125 0.6571 0.034 Uiso 1 1 calc R U . . .
C24 C -0.0085(3) 0.6115(3) 0.6661(3) 0.0212(10) Uani 1 1 d . . . . .
C25 C 0.0944(3) 0.5461(3) 0.5835(3) 0.0184(9) Uani 1 1 d . . . . .
C26 C 0.1495(3) 0.5143(3) 0.5137(3) 0.0182(9) Uani 1 1 d . . . . .
C27 C 0.2305(3) 0.4405(3) 0.5545(3) 0.0184(9) Uani 1 1 d . . . . .
C28 C 0.2865(3) 0.4026(3) 0.4965(3) 0.0203(9) Uani 1 1 d . . . . .
H28 H 0.3397 0.3528 0.5222 0.024 Uiso 1 1 calc R U . . .
C29 C 0.2676(3) 0.4353(4) 0.3994(3) 0.0219(10) Uani 1 1 d . . . . .
C30 C 0.3282(4) 0.3980(4) 0.3391(4) 0.0279(11) Uani 1 1 d . . . . .
H30 H 0.3806 0.3470 0.3648 0.033 Uiso 1 1 calc R U . . .
C31 C 0.3117(4) 0.4350(4) 0.2447(4) 0.0316(12) Uani 1 1 d . . . . .
H31 H 0.3532 0.4098 0.2052 0.038 Uiso 1 1 calc R U . . .
C32 C 0.2338(4) 0.5101(4) 0.2049(4) 0.0299(11) Uani 1 1 d . . . . .
H32 H 0.2239 0.5361 0.1388 0.036 Uiso 1 1 calc R U . . .
C33 C 0.1723(4) 0.5455(4) 0.2616(4) 0.0258(10) Uani 1 1 d . . . . .
H33 H 0.1186 0.5943 0.2349 0.031 Uiso 1 1 calc R U . . .
C34 C 0.1882(3) 0.5097(4) 0.3597(3) 0.0209(9) Uani 1 1 d . . . . .
C35 C 0.1287(3) 0.5483(3) 0.4195(3) 0.0198(9) Uani 1 1 d . . . . .
H35 H 0.0746 0.5973 0.3947 0.024 Uiso 1 1 calc R U . . .
C36 C -0.0412(4) 0.6756(4) 0.4927(4) 0.0287(11) Uani 1 1 d . . . . .
H36A H 0.0000 0.7178 0.4452 0.043 Uiso 1 1 calc R U . . .
H36B H -0.0962 0.7157 0.5097 0.043 Uiso 1 1 calc R U . . .
H36C H -0.0641 0.6359 0.4666 0.043 Uiso 1 1 calc R U . . .
C37 C 0.4708(3) 0.3058(4) 0.6964(3) 0.0216(10) Uani 1 1 d . . . . .
C38 C 0.5258(4) 0.3780(4) 0.6758(4) 0.0260(10) Uani 1 1 d . . . . .
H38 H 0.4965 0.4435 0.6615 0.031 Uiso 1 1 calc R U . . .
C39 C 0.6244(4) 0.3514(4) 0.6768(4) 0.0327(12) Uani 1 1 d . . . . .
H39 H 0.6634 0.3995 0.6632 0.039 Uiso 1 1 calc R U . . .
C40 C 0.6681(4) 0.2550(5) 0.6975(5) 0.0388(14) Uani 1 1 d . . . . .
H40 H 0.7361 0.2393 0.6967 0.047 Uiso 1 1 calc R U . . .
C41 C 0.6148(4) 0.1824(4) 0.7189(4) 0.0358(13) Uani 1 1 d . . . . .
H41 H 0.6444 0.1170 0.7335 0.043 Uiso 1 1 calc R U . . .
C42 C 0.5153(4) 0.2096(4) 0.7183(4) 0.0253(10) Uani 1 1 d . . . . .
C43 C 0.3584(3) 0.2170(3) 0.7246(3) 0.0204(9) Uani 1 1 d . . . . .
C44 C 0.2596(3) 0.2022(3) 0.7324(3) 0.0202(9) Uani 1 1 d . . . . .
C45 C 0.1926(3) 0.2889(3) 0.7258(3) 0.0183(9) Uani 1 1 d . . . . .
C46 C 0.0973(4) 0.2805(3) 0.7380(3) 0.0216(10) Uani 1 1 d . . . . .
H46 H 0.0517 0.3342 0.7392 0.026 Uiso 1 1 calc R U . . .
C47 C 0.0637(4) 0.1952(4) 0.7489(3) 0.0238(10) Uani 1 1 d . . . . .
C48 C -0.0349(4) 0.1892(4) 0.7561(4) 0.0310(12) Uani 1 1 d . . . . .
H48 H -0.0812 0.2414 0.7600 0.037 Uiso 1 1 calc R U . . .
C49 C -0.0645(4) 0.1091(4) 0.7577(5) 0.0388(14) Uani 1 1 d . . . . .
H49 H -0.1311 0.1068 0.7612 0.047 Uiso 1 1 calc R U . . .
C50 C 0.0028(5) 0.0300(5) 0.7543(5) 0.0442(15) Uani 1 1 d . . . . .
H50 H -0.0187 -0.0252 0.7555 0.053 Uiso 1 1 calc R U . . .
C51 C 0.0985(4) 0.0322(4) 0.7494(5) 0.0379(13) Uani 1 1 d . . . . .
H51 H 0.1435 -0.0218 0.7476 0.046 Uiso 1 1 calc R U . . .
C52 C 0.1314(4) 0.1146(4) 0.7468(4) 0.0265(11) Uani 1 1 d . . . . .
C53 C 0.2299(4) 0.1190(4) 0.7409(4) 0.0255(10) Uani 1 1 d . . . . .
H53 H 0.2760 0.0643 0.7429 0.031 Uiso 1 1 calc R U . . .
C54 C 0.4585(4) 0.0486(4) 0.7696(4) 0.0325(12) Uani 1 1 d . . . . .
H54A H 0.4504 0.0320 0.7170 0.049 Uiso 1 1 calc R U . . .
H54B H 0.4120 0.0214 0.8210 0.049 Uiso 1 1 calc R U . . .
H54C H 0.5237 0.0215 0.7927 0.049 Uiso 1 1 calc R U . . .
P P 0.24903(11) 0.09264(10) 0.25747(11) 0.0327(3) Uani 1 1 d . . . . .
F1 F 0.2818(3) 0.1934(3) 0.2368(4) 0.0597(12) Uani 1 1 d . . . . .
F2 F 0.3175(3) 0.0847(3) 0.1724(3) 0.0531(10) Uani 1 1 d . . . . .
F3 F 0.1636(3) 0.1508(3) 0.1866(3) 0.0467(9) Uani 1 1 d . . . . .
F4 F 0.2165(3) -0.0068(3) 0.2789(5) 0.0770(16) Uani 1 1 d . . . . .
F5 F 0.1831(4) 0.1039(4) 0.3430(3) 0.0794(17) Uani 1 1 d . . . . .
F6 F 0.3361(3) 0.0341(4) 0.3265(3) 0.0667(13) Uani 1 1 d . . . . .
Cl1 Cl 0.34761(15) -0.06013(15) 0.63146(15) 0.0591(5) Uani 1 1 d . . . . .
Cl2 Cl 0.44246(15) 0.14767(13) 0.52336(12) 0.0539(4) Uani 1 1 d . . . . .
C55 C 0.3073(8) 0.0520(14) 0.5257(7) 0.142(7) Uani 1 1 d . . . . .
H55A H 0.2724 0.0336 0.4861 0.170 Uiso 1 1 calc R U . . .
H55B H 0.2604 0.0958 0.5477 0.170 Uiso 1 1 calc R U . . .
C56 C 0.3769(9) 0.1063(8) 0.4668(8) 0.090(4) Uani 1 1 d . . . . .
H56A H 0.3443 0.1628 0.4135 0.108 Uiso 1 1 calc R U . . .
H56B H 0.4214 0.0652 0.4399 0.108 Uiso 1 1 calc R U . . .
Cl3 Cl 0.8225(2) 0.2505(3) 0.2025(2) 0.0842(9) Uani 0.82 1 d . . P . .
Cl4 Cl 0.9986(3) 0.2829(4) -0.0413(2) 0.135(2) Uani 0.82 1 d . . P . .
C57 C 0.9550(8) 0.2312(8) 0.0755(9) 0.075(3) Uani 0.82 1 d . . P . .
H57A H 0.9405 0.1655 0.0918 0.090 Uiso 0.82 1 calc R U P . .
H57B H 1.0011 0.2269 0.1206 0.090 Uiso 0.82 1 calc R U P . .
C58 C 0.8650(10) 0.3020(12) 0.0749(12) 0.096(4) Uani 0.82 1 d . . P . .
H58A H 0.8172 0.3032 0.0328 0.115 Uiso 0.82 1 calc R U P . .
H58B H 0.8789 0.3685 0.0548 0.115 Uiso 0.82 1 calc R U P . .
Cl5 Cl 0.7481(2) 0.1195(2) 0.0551(2) 0.0777(8) Uani 0.78 1 d . . P A 1
Cl6 Cl 0.6473(3) -0.0397(3) 0.0128(2) 0.1058(15) Uani 0.78 1 d . . P A 1
C59 C 0.762(3) 0.093(3) -0.042(3) 0.255(17) Uiso 0.78 1 d . . P A 1
H59A H 0.7173 0.1423 -0.0894 0.306 Uiso 0.78 1 calc R U P A 1
H59B H 0.8280 0.1025 -0.0687 0.306 Uiso 0.78 1 calc R U P A 1
C60 C 0.7506(12) 0.0046(14) -0.0341(14) 0.107(5) Uani 0.78 1 d . . P A 1
H60A H 0.8037 -0.0436 0.0040 0.128 Uiso 0.78 1 calc R U P A 1
H60B H 0.7602 0.0056 -0.0984 0.128 Uiso 0.78 1 calc R U P A 1
C63 C 0.9361(9) -0.0376(9) -0.0101(9) 0.022(2) Uiso 0.4 1 d . . P B 2
C64 C 0.937(2) -0.143(2) 0.004(2) 0.099(9) Uiso 0.4 1 d . . P B 2
C65 C 0.820(4) -0.074(4) 0.008(4) 0.150(16) Uiso 0.4 1 d . . P B 2
C66 C 0.8260(19) 0.0202(19) 0.0057(18) 0.075(6) Uiso 0.4 1 d . . P B 2
C67 C 1.0260(11) 0.0124(12) -0.0019(12) 0.042(4) Uiso 0.4 1 d . . P B 2
Cl7 Cl -0.0506(4) 0.9012(4) 0.4846(4) 0.0631(13) Uani 0.4 1 d . . P . .
Cl8 Cl 0.1624(3) 0.7750(3) 0.4957(5) 0.0763(19) Uani 0.4 1 d . . P . .
C61 C 0.0429 0.8707 0.5669 0.084 Uiso 0.4 1 d . . P . .
H61A H 0.0273 0.9149 0.5997 0.100 Uiso 0.4 1 calc R U P . .
H61B H 0.0410 0.8038 0.6154 0.100 Uiso 0.4 1 calc R U P . .
C62 C 0.1399 0.8751 0.5288 0.083 Uiso 0.4 1 d . . P . .
H62A H 0.1846 0.8663 0.5772 0.099 Uiso 0.4 1 calc R U P . .
H62B H 0.1444 0.9373 0.4734 0.099 Uiso 0.4 1 calc R U P . .


_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 C45 2.019(5) . ?
Ir C27 2.023(5) . ?
Ir N5 2.038(4) . ?
Ir N7 2.043(4) . ?
Ir N1 2.130(4) . ?
Ir N4 2.131(4) . ?
N1 C1 1.327(6) . ?
N1 C17 1.363(6) . ?
N2 C5 1.328(7) . ?
N2 C6 1.352(7) . ?
N3 C12 1.325(6) . ?
N3 C11 1.357(7) . ?
N4 C16 1.335(6) . ?
N4 C18 1.359(6) . ?
N5 C25 1.335(6) . ?
N5 C19 1.389(6) . ?
N6 C25 1.360(6) . ?
N6 C24 1.386(6) . ?
N6 C36 1.458(6) . ?
N7 C43 1.342(6) . ?
N7 C37 1.382(6) . ?
N8 C43 1.353(6) . ?
N8 C42 1.390(7) . ?
N8 C54 1.468(6) . ?
C1 C2 1.395(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(7) . ?
C3 H3 0.9500 . ?
C4 C17 1.391(7) . ?
C4 C5 1.461(7) . ?
C5 C12 1.430(7) . ?
C6 C7 1.416(8) . ?
C6 C11 1.427(8) . ?
C7 C8 1.364(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.418(7) . ?
C10 H10 0.9500 . ?
C12 C13 1.462(7) . ?
C13 C14 1.399(7) . ?
C13 C18 1.402(6) . ?
C14 C15 1.377(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.447(7) . ?
C19 C20 1.395(7) . ?
C19 C24 1.396(7) . ?
C20 C21 1.383(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(7) . ?
C23 H23 0.9500 . ?
C25 C26 1.461(6) . ?
C26 C35 1.381(7) . ?
C26 C27 1.436(6) . ?
C27 C28 1.373(7) . ?
C28 C29 1.419(7) . ?
C28 H28 0.9500 . ?
C29 C34 1.420(7) . ?
C29 C30 1.424(7) . ?
C30 C31 1.366(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.412(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.420(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.422(7) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.390(7) . ?
C37 C42 1.400(7) . ?
C38 C39 1.382(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.401(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.377(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(8) . ?
C41 H41 0.9500 . ?
C43 C44 1.452(7) . ?
C44 C53 1.375(7) . ?
C44 C45 1.448(6) . ?
C45 C46 1.371(7) . ?
C46 C47 1.420(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.414(7) . ?
C47 C52 1.421(7) . ?
C48 C49 1.368(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.406(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.362(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.418(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.408(7) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
P F4 1.574(4) . ?
P F2 1.585(4) . ?
P F5 1.590(5) . ?
P F3 1.594(4) . ?
P F6 1.597(4) . ?
P F1 1.598(4) . ?
Cl1 C55 1.857(15) . ?
Cl2 C56 1.718(9) . ?
C55 C56 1.413(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
Cl3 C58 1.881(17) . ?
Cl4 C57 1.746(13) . ?
Cl4 C64 2.02(3) 2_755 ?
C57 C58 1.505(18) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
Cl5 C59 1.70(4) . ?
Cl6 C60 1.701(14) . ?
C59 C60 1.35(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C63 C67 0.801(17) 2_755 ?
C63 C64 1.53(3) . ?
C63 C67 1.66(2) . ?
C63 C66 1.69(3) . ?
C63 C65 1.79(5) . ?
C64 C65 1.80(6) . ?
C64 Cl4 2.02(3) 2_755 ?
C65 C66 1.44(5) . ?
C67 C63 0.801(17) 2_755 ?
C67 C67 0.88(3) 2_755 ?
Cl7 C61 1.809(6) . ?
Cl8 C62 1.781(6) . ?
C61 C62 1.4412 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C45 Ir C27 87.26(18) . . ?
C45 Ir N5 95.65(17) . . ?
C27 Ir N5 79.66(17) . . ?
C45 Ir N7 79.87(17) . . ?
C27 Ir N7 95.10(17) . . ?
N5 Ir N7 173.32(15) . . ?
C45 Ir N1 176.26(16) . . ?
C27 Ir N1 95.75(17) . . ?
N5 Ir N1 87.09(15) . . ?
N7 Ir N1 97.61(15) . . ?
C45 Ir N4 99.61(16) . . ?
C27 Ir N4 172.61(16) . . ?
N5 Ir N4 96.85(15) . . ?
N7 Ir N4 88.82(15) . . ?
N1 Ir N4 77.49(15) . . ?
C1 N1 C17 118.4(4) . . ?
C1 N1 Ir 127.1(3) . . ?
C17 N1 Ir 114.5(3) . . ?
C5 N2 C6 116.7(5) . . ?
C12 N3 C11 116.6(5) . . ?
C16 N4 C18 118.7(4) . . ?
C16 N4 Ir 126.5(3) . . ?
C18 N4 Ir 114.7(3) . . ?
C25 N5 C19 106.8(4) . . ?
C25 N5 Ir 116.0(3) . . ?
C19 N5 Ir 137.1(3) . . ?
C25 N6 C24 107.2(4) . . ?
C25 N6 C36 128.1(4) . . ?
C24 N6 C36 124.7(4) . . ?
C43 N7 C37 107.4(4) . . ?
C43 N7 Ir 115.8(3) . . ?
C37 N7 Ir 136.7(3) . . ?
C43 N8 C42 107.1(4) . . ?
C43 N8 C54 128.4(4) . . ?
C42 N8 C54 124.4(4) . . ?
N1 C1 C2 122.6(5) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 118.8(5) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C17 C4 C3 118.5(4) . . ?
C17 C4 C5 119.3(4) . . ?
C3 C4 C5 122.2(5) . . ?
N2 C5 C12 122.2(4) . . ?
N2 C5 C4 118.0(5) . . ?
C12 C5 C4 119.8(4) . . ?
N2 C6 C7 119.1(5) . . ?
N2 C6 C11 121.1(5) . . ?
C7 C6 C11 119.8(5) . . ?
C8 C7 C6 119.4(6) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 121.2(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 121.1(5) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.5(6) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N3 C11 C10 119.4(5) . . ?
N3 C11 C6 121.6(5) . . ?
C10 C11 C6 119.0(5) . . ?
N3 C12 C5 121.8(5) . . ?
N3 C12 C13 118.3(5) . . ?
C5 C12 C13 119.9(4) . . ?
C14 C13 C18 117.6(4) . . ?
C14 C13 C12 123.6(4) . . ?
C18 C13 C12 118.8(4) . . ?
C15 C14 C13 119.3(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.9(5) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
N4 C16 C15 121.9(5) . . ?
N4 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
N1 C17 C4 122.3(4) . . ?
N1 C17 C18 116.7(4) . . ?
C4 C17 C18 121.0(4) . . ?
N4 C18 C13 122.6(4) . . ?
N4 C18 C17 116.5(4) . . ?
C13 C18 C17 121.0(4) . . ?
N5 C19 C20 131.3(5) . . ?
N5 C19 C24 108.1(4) . . ?
C20 C19 C24 120.6(4) . . ?
C21 C20 C19 116.9(5) . . ?
C21 C20 H20 121.5 . . ?
C19 C20 H20 121.5 . . ?
C20 C21 C22 121.8(5) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C23 C22 C21 121.8(5) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 116.5(5) . . ?
C22 C23 H23 121.7 . . ?
C24 C23 H23 121.7 . . ?
N6 C24 C23 131.0(5) . . ?
N6 C24 C19 106.6(4) . . ?
C23 C24 C19 122.4(5) . . ?
N5 C25 N6 111.3(4) . . ?
N5 C25 C26 116.8(4) . . ?
N6 C25 C26 131.9(4) . . ?
C35 C26 C27 122.2(4) . . ?
C35 C26 C25 126.0(4) . . ?
C27 C26 C25 111.8(4) . . ?
C28 C27 C26 117.3(4) . . ?
C28 C27 Ir 127.3(4) . . ?
C26 C27 Ir 115.3(3) . . ?
C27 C28 C29 122.3(4) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C34 119.6(4) . . ?
C28 C29 C30 121.8(5) . . ?
C34 C29 C30 118.6(4) . . ?
C31 C30 C29 120.5(5) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.9(5) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.6(5) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 119.4(4) . . ?
C33 C34 C35 121.9(5) . . ?
C29 C34 C35 118.7(4) . . ?
C26 C35 C34 119.9(4) . . ?
C26 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 C37 C38 132.2(5) . . ?
N7 C37 C42 107.5(4) . . ?
C38 C37 C42 120.2(5) . . ?
C39 C38 C37 117.9(5) . . ?
C39 C38 H38 121.1 . . ?
C37 C38 H38 121.1 . . ?
C38 C39 C40 121.3(5) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C41 C40 C39 121.6(5) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C40 C41 C42 116.9(5) . . ?
C40 C41 H41 121.6 . . ?
C42 C41 H41 121.6 . . ?
N8 C42 C41 130.9(5) . . ?
N8 C42 C37 106.9(4) . . ?
C41 C42 C37 122.1(5) . . ?
N7 C43 N8 111.0(4) . . ?
N7 C43 C44 117.0(4) . . ?
N8 C43 C44 132.0(4) . . ?
C53 C44 C45 122.3(4) . . ?
C53 C44 C43 125.9(4) . . ?
C45 C44 C43 111.7(4) . . ?
C46 C45 C44 116.1(4) . . ?
C46 C45 Ir 128.6(4) . . ?
C44 C45 Ir 115.1(3) . . ?
C45 C46 C47 123.1(4) . . ?
C45 C46 H46 118.4 . . ?
C47 C46 H46 118.4 . . ?
C48 C47 C46 122.7(5) . . ?
C48 C47 C52 118.3(5) . . ?
C46 C47 C52 118.9(5) . . ?
C49 C48 C47 120.8(5) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C50 120.6(5) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C49 120.3(6) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 120.4(6) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 121.5(5) . . ?
C53 C52 C47 118.9(5) . . ?
C51 C52 C47 119.6(5) . . ?
C44 C53 C52 120.2(5) . . ?
C44 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
N8 C54 H54A 109.5 . . ?
N8 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N8 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
F4 P F2 91.1(3) . . ?
F4 P F5 91.3(3) . . ?
F2 P F5 177.5(3) . . ?
F4 P F3 90.8(2) . . ?
F2 P F3 90.2(2) . . ?
F5 P F3 90.6(3) . . ?
F4 P F6 89.1(3) . . ?
F2 P F6 88.5(2) . . ?
F5 P F6 90.6(3) . . ?
F3 P F6 178.7(3) . . ?
F4 P F1 179.5(3) . . ?
F2 P F1 89.4(3) . . ?
F5 P F1 88.3(3) . . ?
F3 P F1 89.4(2) . . ?
F6 P F1 90.6(3) . . ?
C56 C55 Cl1 118.6(8) . . ?
C56 C55 H55A 107.7 . . ?
Cl1 C55 H55A 107.7 . . ?
C56 C55 H55B 107.7 . . ?
Cl1 C55 H55B 107.7 . . ?
H55A C55 H55B 107.1 . . ?
C55 C56 Cl2 114.1(9) . . ?
C55 C56 H56A 108.7 . . ?
Cl2 C56 H56A 108.7 . . ?
C55 C56 H56B 108.7 . . ?
Cl2 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?
C57 Cl4 C64 79.9(10) . 2_755 ?
C58 C57 Cl4 102.2(9) . . ?
C58 C57 H57A 111.3 . . ?
Cl4 C57 H57A 111.3 . . ?
C58 C57 H57B 111.3 . . ?
Cl4 C57 H57B 111.3 . . ?
H57A C57 H57B 109.2 . . ?
C57 C58 Cl3 102.0(10) . . ?
C57 C58 H58A 111.4 . . ?
Cl3 C58 H58A 111.4 . . ?
C57 C58 H58B 111.4 . . ?
Cl3 C58 H58B 111.4 . . ?
H58A C58 H58B 109.2 . . ?
C60 C59 Cl5 120(3) . . ?
C60 C59 H59A 107.2 . . ?
Cl5 C59 H59A 107.2 . . ?
C60 C59 H59B 107.2 . . ?
Cl5 C59 H59B 107.2 . . ?
H59A C59 H59B 106.8 . . ?
C59 C60 Cl6 121(2) . . ?
C59 C60 H60A 107.0 . . ?
Cl6 C60 H60A 107.0 . . ?
C59 C60 H60B 107.0 . . ?
Cl6 C60 H60B 107.0 . . ?
H60A C60 H60B 106.8 . . ?
C67 C63 C64 132(2) 2_755 . ?
C67 C63 C67 10.4(19) 2_755 . ?
C64 C63 C67 128.4(16) . . ?
C67 C63 C66 106.7(19) 2_755 . ?
C64 C63 C66 113.4(17) . . ?
C67 C63 C66 114.6(13) . . ?
C67 C63 C65 150(2) 2_755 . ?
C64 C63 C65 65(2) . . ?
C67 C63 C65 160.4(19) . . ?
C66 C63 C65 48.8(18) . . ?
C63 C64 C65 65(2) . . ?
C63 C64 Cl4 153(2) . 2_755 ?
C65 C64 Cl4 140(2) . 2_755 ?
C66 C65 C63 62(2) . . ?
C66 C65 C64 112(3) . . ?
C63 C65 C64 50.5(18) . . ?
C65 C66 C63 69(2) . . ?
C63 C67 C67 160(4) 2_755 2_755 ?
C63 C67 C63 169.6(19) 2_755 . ?
C67 C67 C63 9.4(18) 2_755 . ?
C62 C61 Cl7 117.43(16) . . ?
C62 C61 H61A 107.9 . . ?
Cl7 C61 H61A 107.9 . . ?
C62 C61 H61B 107.9 . . ?
Cl7 C61 H61B 107.9 . . ?
H61A C61 H61B 107.2 . . ?
C61 C62 Cl8 101.05(14) . . ?
C61 C62 H62A 111.6 . . ?
Cl8 C62 H62A 111.6 . . ?
C61 C62 H62B 111.6 . . ?
Cl8 C62 H62B 111.6 . . ?
H62A C62 H62B 109.4 . . ?

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
C17 N1 C1 C2 0.2(7) . . . . ?
Ir N1 C1 C2 -179.6(4) . . . . ?
N1 C1 C2 C3 -0.7(8) . . . . ?
C1 C2 C3 C4 0.8(8) . . . . ?
C2 C3 C4 C17 -0.5(7) . . . . ?
C2 C3 C4 C5 -178.9(5) . . . . ?
C6 N2 C5 C12 -2.1(7) . . . . ?
C6 N2 C5 C4 176.3(4) . . . . ?
C17 C4 C5 N2 -179.7(4) . . . . ?
C3 C4 C5 N2 -1.4(7) . . . . ?
C17 C4 C5 C12 -1.4(7) . . . . ?
C3 C4 C5 C12 177.0(5) . . . . ?
C5 N2 C6 C7 -178.7(5) . . . . ?
C5 N2 C6 C11 0.8(7) . . . . ?
N2 C6 C7 C8 177.8(5) . . . . ?
C11 C6 C7 C8 -1.7(8) . . . . ?
C6 C7 C8 C9 0.6(9) . . . . ?
C7 C8 C9 C10 0.9(10) . . . . ?
C8 C9 C10 C11 -1.1(9) . . . . ?
C12 N3 C11 C10 177.5(5) . . . . ?
C12 N3 C11 C6 -1.8(7) . . . . ?
C9 C10 C11 N3 -179.3(5) . . . . ?
C9 C10 C11 C6 0.0(8) . . . . ?
N2 C6 C11 N3 1.2(8) . . . . ?
C7 C6 C11 N3 -179.3(5) . . . . ?
N2 C6 C11 C10 -178.1(5) . . . . ?
C7 C6 C11 C10 1.4(8) . . . . ?
C11 N3 C12 C5 0.6(7) . . . . ?
C11 N3 C12 C13 -179.8(4) . . . . ?
N2 C5 C12 N3 1.4(8) . . . . ?
C4 C5 C12 N3 -176.9(4) . . . . ?
N2 C5 C12 C13 -178.2(4) . . . . ?
C4 C5 C12 C13 3.5(7) . . . . ?
N3 C12 C13 C14 -2.5(7) . . . . ?
C5 C12 C13 C14 177.2(5) . . . . ?
N3 C12 C13 C18 178.2(4) . . . . ?
C5 C12 C13 C18 -2.1(7) . . . . ?
C18 C13 C14 C15 2.0(7) . . . . ?
C12 C13 C14 C15 -177.3(5) . . . . ?
C13 C14 C15 C16 -1.6(8) . . . . ?
C18 N4 C16 C15 2.2(7) . . . . ?
Ir N4 C16 C15 -174.3(4) . . . . ?
C14 C15 C16 N4 -0.6(8) . . . . ?
C1 N1 C17 C4 0.1(7) . . . . ?
Ir N1 C17 C4 180.0(3) . . . . ?
C1 N1 C17 C18 -179.4(4) . . . . ?
Ir N1 C17 C18 0.5(5) . . . . ?
C3 C4 C17 N1 0.0(7) . . . . ?
C5 C4 C17 N1 178.5(4) . . . . ?
C3 C4 C17 C18 179.5(4) . . . . ?
C5 C4 C17 C18 -2.1(7) . . . . ?
C16 N4 C18 C13 -1.7(7) . . . . ?
Ir N4 C18 C13 175.2(3) . . . . ?
C16 N4 C18 C17 178.6(4) . . . . ?
Ir N4 C18 C17 -4.6(5) . . . . ?
C14 C13 C18 N4 -0.4(7) . . . . ?
C12 C13 C18 N4 178.9(4) . . . . ?
C14 C13 C18 C17 179.3(4) . . . . ?
C12 C13 C18 C17 -1.3(7) . . . . ?
N1 C17 C18 N4 2.7(6) . . . . ?
C4 C17 C18 N4 -176.7(4) . . . . ?
N1 C17 C18 C13 -177.0(4) . . . . ?
C4 C17 C18 C13 3.5(7) . . . . ?
C25 N5 C19 C20 178.3(5) . . . . ?
Ir N5 C19 C20 -6.7(9) . . . . ?
C25 N5 C19 C24 -0.9(5) . . . . ?
Ir N5 C19 C24 174.1(4) . . . . ?
N5 C19 C20 C21 -179.6(5) . . . . ?
C24 C19 C20 C21 -0.6(8) . . . . ?
C19 C20 C21 C22 -0.4(9) . . . . ?
C20 C21 C22 C23 0.7(9) . . . . ?
C21 C22 C23 C24 -0.1(8) . . . . ?
C25 N6 C24 C23 179.8(5) . . . . ?
C36 N6 C24 C23 1.4(8) . . . . ?
C25 N6 C24 C19 -0.8(5) . . . . ?
C36 N6 C24 C19 -179.2(4) . . . . ?
C22 C23 C24 N6 178.5(5) . . . . ?
C22 C23 C24 C19 -0.9(8) . . . . ?
N5 C19 C24 N6 1.0(5) . . . . ?
C20 C19 C24 N6 -178.2(5) . . . . ?
N5 C19 C24 C23 -179.5(5) . . . . ?
C20 C19 C24 C23 1.2(8) . . . . ?
C19 N5 C25 N6 0.4(5) . . . . ?
Ir N5 C25 N6 -175.8(3) . . . . ?
C19 N5 C25 C26 -178.3(4) . . . . ?
Ir N5 C25 C26 5.5(5) . . . . ?
C24 N6 C25 N5 0.2(5) . . . . ?
C36 N6 C25 N5 178.5(5) . . . . ?
C24 N6 C25 C26 178.7(5) . . . . ?
C36 N6 C25 C26 -3.0(8) . . . . ?
N5 C25 C26 C35 178.8(4) . . . . ?
N6 C25 C26 C35 0.4(8) . . . . ?
N5 C25 C26 C27 -0.7(6) . . . . ?
N6 C25 C26 C27 -179.1(5) . . . . ?
C35 C26 C27 C28 -1.3(7) . . . . ?
C25 C26 C27 C28 178.2(4) . . . . ?
C35 C26 C27 Ir 176.1(4) . . . . ?
C25 C26 C27 Ir -4.4(5) . . . . ?
C26 C27 C28 C29 1.2(7) . . . . ?
Ir C27 C28 C29 -175.8(4) . . . . ?
C27 C28 C29 C34 -0.1(7) . . . . ?
C27 C28 C29 C30 177.6(5) . . . . ?
C28 C29 C30 C31 -176.0(5) . . . . ?
C34 C29 C30 C31 1.7(8) . . . . ?
C29 C30 C31 C32 -0.7(9) . . . . ?
C30 C31 C32 C33 -1.4(9) . . . . ?
C31 C32 C33 C34 2.3(8) . . . . ?
C32 C33 C34 C29 -1.2(7) . . . . ?
C32 C33 C34 C35 176.8(5) . . . . ?
C28 C29 C34 C33 176.9(5) . . . . ?
C30 C29 C34 C33 -0.8(7) . . . . ?
C28 C29 C34 C35 -1.1(7) . . . . ?
C30 C29 C34 C35 -178.8(5) . . . . ?
C27 C26 C35 C34 0.2(7) . . . . ?
C25 C26 C35 C34 -179.2(4) . . . . ?
C33 C34 C35 C26 -177.0(5) . . . . ?
C29 C34 C35 C26 1.0(7) . . . . ?
C43 N7 C37 C38 -179.9(5) . . . . ?
Ir N7 C37 C38 -4.4(8) . . . . ?
C43 N7 C37 C42 -0.6(5) . . . . ?
Ir N7 C37 C42 174.8(4) . . . . ?
N7 C37 C38 C39 179.8(5) . . . . ?
C42 C37 C38 C39 0.6(8) . . . . ?
C37 C38 C39 C40 0.2(8) . . . . ?
C38 C39 C40 C41 -0.9(10) . . . . ?
C39 C40 C41 C42 0.6(9) . . . . ?
C43 N8 C42 C41 -178.9(6) . . . . ?
C54 N8 C42 C41 4.7(9) . . . . ?
C43 N8 C42 C37 1.2(6) . . . . ?
C54 N8 C42 C37 -175.3(5) . . . . ?
C40 C41 C42 N8 -179.6(6) . . . . ?
C40 C41 C42 C37 0.3(9) . . . . ?
N7 C37 C42 N8 -0.4(5) . . . . ?
C38 C37 C42 N8 179.0(4) . . . . ?
N7 C37 C42 C41 179.7(5) . . . . ?
C38 C37 C42 C41 -1.0(8) . . . . ?
C37 N7 C43 N8 1.4(5) . . . . ?
Ir N7 C43 N8 -175.1(3) . . . . ?
C37 N7 C43 C44 -178.9(4) . . . . ?
Ir N7 C43 C44 4.6(5) . . . . ?
C42 N8 C43 N7 -1.6(6) . . . . ?
C54 N8 C43 N7 174.6(5) . . . . ?
C42 N8 C43 C44 178.7(5) . . . . ?
C54 N8 C43 C44 -5.0(9) . . . . ?
N7 C43 C44 C53 169.6(5) . . . . ?
N8 C43 C44 C53 -10.8(9) . . . . ?
N7 C43 C44 C45 -7.9(6) . . . . ?
N8 C43 C44 C45 171.7(5) . . . . ?
C53 C44 C45 C46 6.2(7) . . . . ?
C43 C44 C45 C46 -176.2(4) . . . . ?
C53 C44 C45 Ir -170.0(4) . . . . ?
C43 C44 C45 Ir 7.5(5) . . . . ?
C44 C45 C46 C47 -4.9(7) . . . . ?
Ir C45 C46 C47 170.7(4) . . . . ?
C45 C46 C47 C48 -176.4(5) . . . . ?
C45 C46 C47 C52 -0.3(7) . . . . ?
C46 C47 C48 C49 173.9(5) . . . . ?
C52 C47 C48 C49 -2.3(8) . . . . ?
C47 C48 C49 C50 1.4(9) . . . . ?
C48 C49 C50 C51 0.0(11) . . . . ?
C49 C50 C51 C52 -0.6(11) . . . . ?
C50 C51 C52 C53 -179.5(6) . . . . ?
C50 C51 C52 C47 -0.3(9) . . . . ?
C48 C47 C52 C53 -179.1(5) . . . . ?
C46 C47 C52 C53 4.6(7) . . . . ?
C48 C47 C52 C51 1.7(8) . . . . ?
C46 C47 C52 C51 -174.6(5) . . . . ?
C45 C44 C53 C52 -2.1(7) . . . . ?
C43 C44 C53 C52 -179.3(5) . . . . ?
C51 C52 C53 C44 175.8(5) . . . . ?
C47 C52 C53 C44 -3.4(8) . . . . ?
Cl1 C55 C56 Cl2 -59.3(16) . . . . ?
C64 Cl4 C57 C58 -156.9(12) 2_755 . . . ?
Cl4 C57 C58 Cl3 -176.5(6) . . . . ?
Cl5 C59 C60 Cl6 55(4) . . . . ?
C67 C63 C64 C65 150(3) 2_755 . . . ?
C67 C63 C64 C65 163(2) . . . . ?
C66 C63 C64 C65 6(2) . . . . ?
C67 C63 C64 Cl4 -6(6) 2_755 . . 2_755 ?
C67 C63 C64 Cl4 7(6) . . . 2_755 ?
C66 C63 C64 Cl4 -150(4) . . . 2_755 ?
C65 C63 C64 Cl4 -156(5) . . . 2_755 ?
C67 C63 C65 C66 41(6) 2_755 . . . ?
C64 C63 C65 C66 173(3) . . . . ?
C67 C63 C65 C66 36(7) . . . . ?
C67 C63 C65 C64 -132(5) 2_755 . . . ?
C67 C63 C65 C64 -137(5) . . . . ?
C66 C63 C65 C64 -173(3) . . . . ?
C63 C64 C65 C66 -7(3) . . . . ?
Cl4 C64 C65 C66 157(3) 2_755 . . . ?
Cl4 C64 C65 C63 163(4) 2_755 . . . ?
C64 C65 C66 C63 6(2) . . . . ?
C67 C63 C66 C65 -160(3) 2_755 . . . ?
C64 C63 C66 C65 -7(3) . . . . ?
C67 C63 C66 C65 -168(2) . . . . ?
C67 C63 C67 C63 0.03(11) 2_755 . . 2_755 ?
C64 C63 C67 C63 -115(11) . . . 2_755 ?
C66 C63 C67 C63 42(11) . . . 2_755 ?
C65 C63 C67 C63 13(13) . . . 2_755 ?
C64 C63 C67 C67 -115(11) . . . 2_755 ?
C66 C63 C67 C67 42(11) . . . 2_755 ?
C65 C63 C67 C67 13(13) . . . 2_755 ?
Cl7 C61 C62 Cl8 -69.3(3) . . . . ?

_refine_diff_density_max         3.244
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.150

_shelxl_version_number           2014-3



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-dichloroethane, hexane'
