# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1423251'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-04-24
_audit_creation_method           'by CrystalStructure 4.1'

# start Validation Reply Form
_vrf_PLAT971_1a                  
;
PROBLEM: Check Calcd Residual Density  0.98A From     Ir1       3.85 eA-3  
RESPONSE: All crystals were of relatively low quality, and diffracted poorly at
 higher angles, the best available was chosen.  These peaks likely arise from
 Fourier truncation errors, and are generally not statistically significant,
 given the presence of iridium.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C123 H100 Cl2 F12 Ir2 N4 O3 P6'
_chemical_formula_moiety         
'2(C61 H48 Ir N2 O P2), 2(F6 P), C H2 Cl2, H2 O'
_chemical_formula_weight         2551.34
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.0741(14)
_cell_length_b                   21.917(3)
_cell_length_c                   23.797(3)
_cell_angle_alpha                111.629(3)
_cell_angle_beta                 90.278(3)
_cell_angle_gamma                94.509(4)
_cell_volume                     5348.9(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13872
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2552.00
_exptl_absorpt_coefficient_mu    2.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_T_max  0.922

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 11.628
_diffrn_reflns_number            64712
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_theta_max         25.406
_diffrn_reflns_theta_min         1.594
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             19390
_reflns_number_gt                14395
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1691
_refine_ls_wR_factor_gt          0.1593
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         19390
_refine_ls_number_parameters     1376
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0997P)²+3.9893P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         3.77
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.91090(3) 0.66570(2) 0.31492(2) 0.03128(11) Uani 1 1 d . . . . .
Ir71 Ir 0.97752(2) 0.80145(2) 0.72354(2) 0.02872(10) Uani 1 1 d . . . . .
Cl16 Cl 0.8208(8) 0.6142(2) 0.9411(2) 0.198(3) Uani 1 1 d . . . . .
Cl17 Cl 0.9556(6) 0.7388(2) 0.9697(3) 0.185(3) Uani 1 1 d . . . . .
P1 P 1.03875(18) 0.57699(11) 0.25708(10) 0.0358(5) Uani 1 1 d . . . . .
P2 P 0.85231(19) 0.71203(10) 0.23705(10) 0.0353(5) Uani 1 1 d . . . . .
P71 P 1.13284(17) 0.86618(10) 0.68858(9) 0.0321(5) Uani 1 1 d . . . . .
P72 P 0.82130(18) 0.88361(10) 0.76681(9) 0.0317(4) Uani 1 1 d . . . . .
P141 P 0.4211(2) 0.77946(13) 0.03736(12) 0.0534(6) Uani 1 1 d . . . . .
P151 P 0.5000 0.5000 0.5000 0.0411(7) Uani 1 2 d S . P . .
P161 P 0.5000 1.0000 0.5000 0.0386(7) Uani 1 2 d S . P . .
F141 F 0.4213(15) 0.7310(5) -0.0276(4) 0.201(7) Uani 1 1 d . . . . .
F142 F 0.4575(8) 0.8371(3) 0.0147(3) 0.095(2) Uani 1 1 d . . . . .
F143 F 0.5537(8) 0.7780(6) 0.0515(8) 0.201(7) Uani 1 1 d . . . . .
F144 F 0.4052(12) 0.8305(4) 0.1009(4) 0.152(4) Uani 1 1 d . . . . .
F145 F 0.3836(7) 0.7204(3) 0.0586(3) 0.086(2) Uani 1 1 d . . . . .
F146 F 0.2808(8) 0.7839(6) 0.0267(5) 0.143(4) Uani 1 1 d . . . . .
F151 F 0.4816(6) 0.4332(3) 0.5117(3) 0.0646(15) Uani 1 1 d . . . . .
F152 F 0.6386(5) 0.4883(3) 0.4873(3) 0.0666(16) Uani 1 1 d . . . . .
F153 F 0.4677(5) 0.4610(3) 0.4292(2) 0.0557(13) Uani 1 1 d . . . . .
F161 F 0.4634(5) 0.9305(3) 0.5054(3) 0.0600(15) Uani 1 1 d . . . . .
F162 F 0.5368(5) 0.9631(3) 0.4320(3) 0.0639(15) Uani 1 1 d . . . . .
F163 F 0.6342(4) 0.9976(3) 0.5230(3) 0.0555(14) Uani 1 1 d . . . . .
O27 O 0.8995(5) 0.5757(3) 0.1616(3) 0.0402(14) Uani 1 1 d . . . . .
O97 O 1.0462(5) 0.9679(3) 0.7820(2) 0.0380(13) Uani 1 1 d . . . . .
O171 O 0.4375(9) 0.9650(4) 0.9440(5) 0.107(4) Uani 1 1 d . . . . .
N1 N 1.0464(6) 0.7412(3) 0.3543(3) 0.0384(16) Uani 1 1 d . . . . .
N13 N 0.7650(5) 0.5948(3) 0.3002(3) 0.0347(15) Uani 1 1 d . . . . .
N71 N 1.0803(5) 0.8214(3) 0.8024(3) 0.0316(14) Uani 1 1 d . . . . .
N83 N 0.8736(5) 0.7588(3) 0.6436(3) 0.0307(14) Uani 1 1 d . . . . .
C2 C 1.0105(8) 0.7945(4) 0.4002(4) 0.043(2) Uani 1 1 d . . . . .
C3 C 1.0973(10) 0.8453(5) 0.4367(5) 0.058(3) Uani 1 1 d . . . . .
H3 H 1.0718 0.8821 0.4691 0.070 Uiso 1 1 calc R U . . .
C4 C 1.2173(10) 0.8408(6) 0.4247(5) 0.067(3) Uani 1 1 d . . . . .
H4 H 1.2760 0.8746 0.4484 0.081 Uiso 1 1 calc R U . . .
C5 C 1.2529(9) 0.7866(6) 0.3780(5) 0.060(3) Uani 1 1 d . . . . .
H5 H 1.3362 0.7821 0.3693 0.071 Uiso 1 1 calc R U . . .
C6 C 1.1643(8) 0.7391(5) 0.3440(4) 0.047(2) Uani 1 1 d . . . . .
H6 H 1.1892 0.7025 0.3112 0.057 Uiso 1 1 calc R U . . .
C7 C 0.8791(9) 0.7935(4) 0.4105(4) 0.045(2) Uani 1 1 d . . . . .
C8 C 0.8121(7) 0.7347(4) 0.3740(3) 0.0310(17) Uani 1 1 d . . . . .
C9 C 0.6879(8) 0.7305(5) 0.3858(4) 0.046(2) Uani 1 1 d . . . . .
H9 H 0.6389 0.6913 0.3636 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6349(9) 0.7820(5) 0.4289(4) 0.052(2) Uani 1 1 d . . . . .
H10 H 0.5509 0.7774 0.4358 0.063 Uiso 1 1 calc R U . . .
C11 C 0.7031(11) 0.8398(5) 0.4620(4) 0.057(3) Uani 1 1 d . . . . .
H11 H 0.6660 0.8754 0.4906 0.068 Uiso 1 1 calc R U . . .
C12 C 0.8239(10) 0.8454(4) 0.4531(4) 0.053(2) Uani 1 1 d . . . . .
H12 H 0.8715 0.8849 0.4760 0.063 Uiso 1 1 calc R U . . .
C14 C 0.7453(7) 0.5736(4) 0.3467(4) 0.0330(17) Uani 1 1 d . . . . .
C15 C 0.6417(8) 0.5339(4) 0.3474(4) 0.043(2) Uani 1 1 d . . . . .
H15 H 0.6282 0.5206 0.3807 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5582(8) 0.5140(4) 0.2992(4) 0.047(2) Uani 1 1 d . . . . .
H16 H 0.4866 0.4871 0.2991 0.057 Uiso 1 1 calc R U . . .
C17 C 0.5807(8) 0.5339(5) 0.2517(4) 0.052(2) Uani 1 1 d . . . . .
H17 H 0.5260 0.5196 0.2176 0.062 Uiso 1 1 calc R U . . .
C18 C 0.6826(7) 0.5745(4) 0.2538(4) 0.042(2) Uani 1 1 d . . . . .
H18 H 0.6957 0.5890 0.2211 0.050 Uiso 1 1 calc R U . . .
C19 C 0.8428(7) 0.5947(4) 0.3943(4) 0.0346(18) Uani 1 1 d . . . . .
C20 C 0.9356(7) 0.6386(4) 0.3872(3) 0.0336(17) Uani 1 1 d . . . . .
C21 C 1.0323(7) 0.6578(4) 0.4313(4) 0.0389(19) Uani 1 1 d . . . . .
H21 H 1.0966 0.6884 0.4297 0.047 Uiso 1 1 calc R U . . .
C22 C 1.0335(8) 0.6331(4) 0.4753(4) 0.045(2) Uani 1 1 d . . . . .
H22 H 1.0999 0.6469 0.5039 0.054 Uiso 1 1 calc R U . . .
C23 C 0.9442(8) 0.5892(4) 0.4812(4) 0.046(2) Uani 1 1 d . . . . .
H23 H 0.9491 0.5724 0.5126 0.055 Uiso 1 1 calc R U . . .
C24 C 0.8463(8) 0.5700(4) 0.4401(4) 0.0392(19) Uani 1 1 d . . . . .
H24 H 0.7821 0.5402 0.4434 0.047 Uiso 1 1 calc R U . . .
C25 C 0.9590(7) 0.5017(4) 0.2016(4) 0.0386(19) Uani 1 1 d . . . . .
C26 C 0.8907(7) 0.5109(4) 0.1564(4) 0.0384(19) Uani 1 1 d . . . . .
C28 C 0.8094(7) 0.5951(4) 0.1333(4) 0.040(2) Uani 1 1 d . . . . .
C29 C 0.7871(7) 0.6610(4) 0.1599(4) 0.0358(19) Uani 1 1 d . . . . .
C30 C 0.7091(8) 0.6852(5) 0.1285(4) 0.048(2) Uani 1 1 d . . . . .
H30 H 0.6953 0.7306 0.1439 0.057 Uiso 1 1 calc R U . . .
C31 C 0.6517(8) 0.6428(5) 0.0749(4) 0.050(2) Uani 1 1 d . . . . .
H31 H 0.6011 0.6594 0.0525 0.061 Uiso 1 1 calc R U . . .
C32 C 0.6681(8) 0.5775(5) 0.0544(4) 0.050(2) Uani 1 1 d . . . . .
H32 H 0.6238 0.5490 0.0189 0.060 Uiso 1 1 calc R U . . .
C33 C 0.7465(8) 0.5498(4) 0.0826(4) 0.045(2) Uani 1 1 d . . . . .
C34 C 0.7616(8) 0.4756(5) 0.0606(4) 0.049(2) Uani 1 1 d . . . . .
C35 C 0.8270(8) 0.4609(4) 0.1097(4) 0.041(2) Uani 1 1 d . . . . .
C36 C 0.8323(9) 0.3976(5) 0.1089(4) 0.054(2) Uani 1 1 d . . . . .
H36 H 0.7869 0.3619 0.0786 0.064 Uiso 1 1 calc R U . . .
C37 C 0.9019(10) 0.3852(5) 0.1509(5) 0.059(3) Uani 1 1 d . . . . .
H37 H 0.9076 0.3411 0.1478 0.070 Uiso 1 1 calc R U . . .
C38 C 0.9634(8) 0.4362(4) 0.1976(5) 0.048(2) Uani 1 1 d . . . . .
H38 H 1.0089 0.4271 0.2271 0.058 Uiso 1 1 calc R U . . .
C39 C 0.8373(12) 0.4561(7) 0.0041(5) 0.084(4) Uani 1 1 d . . . . .
H39A H 0.8489 0.4090 -0.0096 0.101 Uiso 1 1 calc R U . . .
H39B H 0.9164 0.4817 0.0137 0.101 Uiso 1 1 calc R U . . .
H39C H 0.7952 0.4650 -0.0280 0.101 Uiso 1 1 calc R U . . .
C40 C 0.6360(11) 0.4375(5) 0.0456(6) 0.084(4) Uani 1 1 d . . . . .
H40A H 0.5894 0.4486 0.0824 0.101 Uiso 1 1 calc R U . . .
H40B H 0.6450 0.3901 0.0291 0.101 Uiso 1 1 calc R U . . .
H40C H 0.5932 0.4496 0.0155 0.101 Uiso 1 1 calc R U . . .
C41 C 1.1639(7) 0.5869(5) 0.2089(4) 0.044(2) Uani 1 1 d . . . . .
C42 C 1.1881(8) 0.6422(5) 0.1956(4) 0.050(2) Uani 1 1 d . . . . .
H42 H 1.1374 0.6772 0.2115 0.060 Uiso 1 1 calc R U . . .
C43 C 1.2819(10) 0.6500(6) 0.1604(5) 0.067(3) Uani 1 1 d . . . . .
H43 H 1.2963 0.6896 0.1529 0.081 Uiso 1 1 calc R U . . .
C44 C 1.3541(9) 0.5990(7) 0.1364(4) 0.069(3) Uani 1 1 d . . . . .
H44 H 1.4199 0.6034 0.1123 0.083 Uiso 1 1 calc R U . . .
C45 C 1.3311(9) 0.5405(7) 0.1472(4) 0.068(3) Uani 1 1 d . . . . .
H45 H 1.3805 0.5051 0.1302 0.081 Uiso 1 1 calc R U . . .
C46 C 1.2367(8) 0.5349(5) 0.1826(4) 0.052(2) Uani 1 1 d . . . . .
H46 H 1.2205 0.4951 0.1895 0.062 Uiso 1 1 calc R U . . .
C47 C 1.1163(8) 0.5465(5) 0.3082(4) 0.047(2) Uani 1 1 d . . . . .
C48 C 1.0537(9) 0.5048(5) 0.3318(4) 0.052(2) Uani 1 1 d . . . . .
H48 H 0.9727 0.4886 0.3176 0.062 Uiso 1 1 calc R U . . .
C49 C 1.1046(11) 0.4861(6) 0.3748(5) 0.069(3) Uani 1 1 d . . . . .
H49 H 1.0601 0.4563 0.3892 0.083 Uiso 1 1 calc R U . . .
C50 C 1.2207(11) 0.5107(7) 0.3969(5) 0.075(3) Uani 1 1 d . . . . .
H50 H 1.2559 0.4989 0.4276 0.090 Uiso 1 1 calc R U . . .
C51 C 1.2848(10) 0.5518(7) 0.3748(5) 0.075(4) Uani 1 1 d . . . . .
H51 H 1.3651 0.5682 0.3900 0.090 Uiso 1 1 calc R U . . .
C52 C 1.2339(8) 0.5707(6) 0.3291(4) 0.062(3) Uani 1 1 d . . . . .
H52 H 1.2795 0.5991 0.3136 0.075 Uiso 1 1 calc R U . . .
C53 C 0.9747(8) 0.7644(4) 0.2203(4) 0.043(2) Uani 1 1 d . . . . .
C54 C 1.0292(9) 0.8195(5) 0.2662(5) 0.052(2) Uani 1 1 d . . . . .
H54 H 1.0014 0.8313 0.3062 0.062 Uiso 1 1 calc R U . . .
C55 C 1.1245(10) 0.8578(5) 0.2539(5) 0.067(3) Uani 1 1 d . . . . .
H55 H 1.1580 0.8970 0.2851 0.081 Uiso 1 1 calc R U . . .
C56 C 1.1702(9) 0.8390(6) 0.1968(6) 0.067(3) Uani 1 1 d . . . . .
H56 H 1.2384 0.8636 0.1893 0.080 Uiso 1 1 calc R U . . .
C57 C 1.1161(10) 0.7834(6) 0.1498(5) 0.066(3) Uani 1 1 d . . . . .
H57 H 1.1448 0.7712 0.1099 0.079 Uiso 1 1 calc R U . . .
C58 C 1.0201(8) 0.7466(5) 0.1625(4) 0.049(2) Uani 1 1 d . . . . .
H58 H 0.9844 0.7083 0.1310 0.059 Uiso 1 1 calc R U . . .
C59 C 0.7269(8) 0.7653(4) 0.2611(4) 0.042(2) Uani 1 1 d . . . . .
C60 C 0.6099(8) 0.7339(5) 0.2574(4) 0.050(2) Uani 1 1 d . . . . .
H60 H 0.5995 0.6872 0.2441 0.060 Uiso 1 1 calc R U . . .
C61 C 0.5100(9) 0.7694(6) 0.2728(5) 0.062(3) Uani 1 1 d . . . . .
H61 H 0.4316 0.7470 0.2689 0.075 Uiso 1 1 calc R U . . .
C62 C 0.5225(10) 0.8370(5) 0.2936(5) 0.069(3) Uani 1 1 d . . . . .
H62 H 0.4534 0.8614 0.3042 0.082 Uiso 1 1 calc R U . . .
C63 C 0.6363(11) 0.8685(5) 0.2991(6) 0.074(3) Uani 1 1 d . . . . .
H63 H 0.6461 0.9153 0.3144 0.089 Uiso 1 1 calc R U . . .
C64 C 0.7373(9) 0.8332(4) 0.2825(5) 0.056(3) Uani 1 1 d . . . . .
H64 H 0.8150 0.8562 0.2858 0.067 Uiso 1 1 calc R U . . .
C72 C 1.1537(7) 0.7732(4) 0.8012(4) 0.0340(18) Uani 1 1 d . . . . .
C73 C 1.2161(7) 0.7774(4) 0.8537(4) 0.041(2) Uani 1 1 d . . . . .
H73 H 1.2673 0.7442 0.8525 0.050 Uiso 1 1 calc R U . . .
C74 C 1.2041(8) 0.8294(4) 0.9071(4) 0.048(2) Uani 1 1 d . . . . .
H74 H 1.2459 0.8320 0.9430 0.057 Uiso 1 1 calc R U . . .
C75 C 1.1309(8) 0.8774(4) 0.9079(4) 0.046(2) Uani 1 1 d . . . . .
H75 H 1.1217 0.9139 0.9442 0.055 Uiso 1 1 calc R U . . .
C76 C 1.0717(7) 0.8719(4) 0.8558(3) 0.0343(18) Uani 1 1 d . . . . .
H76 H 1.0213 0.9054 0.8571 0.041 Uiso 1 1 calc R U . . .
C77 C 1.1586(7) 0.7206(4) 0.7424(4) 0.0355(18) Uani 1 1 d . . . . .
C78 C 1.0845(6) 0.7242(4) 0.6952(4) 0.0306(17) Uani 1 1 d . . . . .
C79 C 1.0887(7) 0.6759(4) 0.6383(4) 0.0383(19) Uani 1 1 d . . . . .
H79 H 1.0388 0.6774 0.6063 0.046 Uiso 1 1 calc R U . . .
C80 C 1.1623(8) 0.6262(4) 0.6270(4) 0.046(2) Uani 1 1 d . . . . .
H80 H 1.1628 0.5939 0.5872 0.055 Uiso 1 1 calc R U . . .
C81 C 1.2372(9) 0.6217(5) 0.6725(5) 0.054(2) Uani 1 1 d . . . . .
H81 H 1.2895 0.5873 0.6639 0.064 Uiso 1 1 calc R U . . .
C82 C 1.2333(8) 0.6691(4) 0.7312(4) 0.047(2) Uani 1 1 d . . . . .
H82 H 1.2814 0.6663 0.7632 0.056 Uiso 1 1 calc R U . . .
C84 C 0.7869(7) 0.7098(4) 0.6424(4) 0.0337(18) Uani 1 1 d . . . . .
C85 C 0.7127(7) 0.6782(4) 0.5913(4) 0.040(2) Uani 1 1 d . . . . .
H85 H 0.6520 0.6449 0.5910 0.049 Uiso 1 1 calc R U . . .
C86 C 0.7257(7) 0.6944(4) 0.5412(4) 0.042(2) Uani 1 1 d . . . . .
H86 H 0.6729 0.6733 0.5067 0.050 Uiso 1 1 calc R U . . .
C87 C 0.8158(7) 0.7414(4) 0.5409(4) 0.0382(19) Uani 1 1 d . . . . .
H87 H 0.8275 0.7528 0.5064 0.046 Uiso 1 1 calc R U . . .
C88 C 0.8891(7) 0.7716(4) 0.5932(4) 0.0360(18) Uani 1 1 d . . . . .
H88 H 0.9534 0.8029 0.5930 0.043 Uiso 1 1 calc R U . . .
C89 C 0.7834(7) 0.6951(4) 0.6977(4) 0.0337(18) Uani 1 1 d . . . . .
C90 C 0.8674(7) 0.7334(4) 0.7451(4) 0.0322(17) Uani 1 1 d . . . . .
C91 C 0.8682(7) 0.7195(4) 0.7963(4) 0.041(2) Uani 1 1 d . . . . .
H91 H 0.9229 0.7450 0.8289 0.049 Uiso 1 1 calc R U . . .
C92 C 0.7920(8) 0.6693(4) 0.8025(4) 0.048(2) Uani 1 1 d . . . . .
H92 H 0.7969 0.6602 0.8385 0.057 Uiso 1 1 calc R U . . .
C93 C 0.7092(9) 0.6326(5) 0.7570(4) 0.053(2) Uani 1 1 d . . . . .
H93 H 0.6558 0.5989 0.7618 0.064 Uiso 1 1 calc R U . . .
C94 C 0.7044(8) 0.6449(4) 0.7045(4) 0.047(2) Uani 1 1 d . . . . .
H94 H 0.6478 0.6195 0.6728 0.056 Uiso 1 1 calc R U . . .
C95 C 1.2305(7) 0.9285(4) 0.7481(4) 0.0368(19) Uani 1 1 d . . . . .
C96 C 1.1717(7) 0.9759(4) 0.7918(4) 0.0371(19) Uani 1 1 d . . . . .
C98 C 0.9787(7) 0.9968(4) 0.8295(4) 0.0345(18) Uani 1 1 d . . . . .
C99 C 0.8606(7) 0.9653(4) 0.8264(4) 0.0359(18) Uani 1 1 d . . . . .
C100 C 0.7795(8) 0.9973(4) 0.8712(4) 0.044(2) Uani 1 1 d . . . . .
H100 H 0.6991 0.9780 0.8698 0.052 Uiso 1 1 calc R U . . .
C101 C 0.8164(9) 1.0568(5) 0.9172(4) 0.052(2) Uani 1 1 d . . . . .
H101 H 0.7596 1.0793 0.9456 0.062 Uiso 1 1 calc R U . . .
C102 C 0.9374(9) 1.0841(4) 0.9223(4) 0.052(2) Uani 1 1 d . . . . .
H102 H 0.9633 1.1228 0.9560 0.062 Uiso 1 1 calc R U . . .
C103 C 1.0185(7) 1.0547(4) 0.8785(4) 0.0382(19) Uani 1 1 d . . . . .
C104 C 1.1514(8) 1.0813(4) 0.8828(4) 0.043(2) Uani 1 1 d . . . . .
C105 C 1.2265(8) 1.0296(4) 0.8395(4) 0.040(2) Uani 1 1 d . . . . .
C106 C 1.3541(8) 1.0342(5) 0.8419(5) 0.055(3) Uani 1 1 d . . . . .
H106 H 1.3975 1.0695 0.8734 0.066 Uiso 1 1 calc R U . . .
C107 C 1.4170(9) 0.9878(5) 0.7990(4) 0.060(3) Uani 1 1 d . . . . .
H107 H 1.5030 0.9918 0.8020 0.072 Uiso 1 1 calc R U . . .
C108 C 1.3582(7) 0.9359(5) 0.7519(4) 0.048(2) Uani 1 1 d . . . . .
H108 H 1.4035 0.9054 0.7223 0.057 Uiso 1 1 calc R U . . .
C109 C 1.2021(9) 1.0999(5) 0.9479(4) 0.061(3) Uani 1 1 d . . . . .
H10A H 1.2883 1.1150 0.9502 0.073 Uiso 1 1 calc R U . . .
H10B H 1.1923 1.0614 0.9595 0.073 Uiso 1 1 calc R U . . .
H10C H 1.1579 1.1353 0.9756 0.073 Uiso 1 1 calc R U . . .
C110 C 1.1624(9) 1.1427(5) 0.8655(6) 0.064(3) Uani 1 1 d . . . . .
H11A H 1.1369 1.1301 0.8230 0.077 Uiso 1 1 calc R U . . .
H11B H 1.2468 1.1616 0.8716 0.077 Uiso 1 1 calc R U . . .
H11C H 1.1105 1.1754 0.8911 0.077 Uiso 1 1 calc R U . . .
C111 C 1.2419(7) 0.8129(4) 0.6388(4) 0.0383(19) Uani 1 1 d . . . . .
C112 C 1.3235(7) 0.7836(4) 0.6624(4) 0.043(2) Uani 1 1 d . . . . .
H112 H 1.3299 0.7949 0.7049 0.051 Uiso 1 1 calc R U . . .
C113 C 1.3959(8) 0.7381(5) 0.6253(5) 0.056(3) Uani 1 1 d . . . . .
H113 H 1.4533 0.7191 0.6422 0.067 Uiso 1 1 calc R U . . .
C114 C 1.3843(9) 0.7201(5) 0.5627(5) 0.058(3) Uani 1 1 d . . . . .
H114 H 1.4329 0.6881 0.5369 0.070 Uiso 1 1 calc R U . . .
C115 C 1.3020(8) 0.7486(5) 0.5379(4) 0.053(2) Uani 1 1 d . . . . .
H115 H 1.2950 0.7368 0.4953 0.064 Uiso 1 1 calc R U . . .
C116 C 1.2302(7) 0.7945(4) 0.5758(4) 0.040(2) Uani 1 1 d . . . . .
H116 H 1.1727 0.8136 0.5590 0.048 Uiso 1 1 calc R U . . .
C117 C 1.0960(7) 0.9193(4) 0.6466(4) 0.0359(18) Uani 1 1 d . . . . .
C118 C 1.1919(8) 0.9498(4) 0.6247(4) 0.044(2) Uani 1 1 d . . . . .
H118 H 1.2738 0.9428 0.6305 0.053 Uiso 1 1 calc R U . . .
C119 C 1.1626(10) 0.9904(5) 0.5941(5) 0.057(3) Uani 1 1 d . . . . .
H119 H 1.2253 1.0093 0.5769 0.068 Uiso 1 1 calc R U . . .
C120 C 1.0449(10) 1.0038(5) 0.5883(4) 0.054(2) Uani 1 1 d . . . . .
H120 H 1.0271 1.0331 0.5688 0.064 Uiso 1 1 calc R U . . .
C121 C 0.9533(9) 0.9747(4) 0.6109(4) 0.048(2) Uani 1 1 d . . . . .
H121 H 0.8721 0.9843 0.6072 0.057 Uiso 1 1 calc R U . . .
C122 C 0.9768(8) 0.9318(4) 0.6388(4) 0.042(2) Uani 1 1 d . . . . .
H122 H 0.9119 0.9107 0.6527 0.050 Uiso 1 1 calc R U . . .
C123 C 0.7070(7) 0.8508(4) 0.8066(4) 0.0341(18) Uani 1 1 d . . . . .
C124 C 0.5929(8) 0.8235(6) 0.7820(4) 0.063(3) Uani 1 1 d . . . . .
H124 H 0.5691 0.8230 0.7434 0.075 Uiso 1 1 calc R U . . .
C125 C 0.5134(10) 0.7972(7) 0.8132(5) 0.087(4) Uani 1 1 d . . . . .
H125 H 0.4352 0.7790 0.7956 0.104 Uiso 1 1 calc R U . . .
C126 C 0.5434(9) 0.7965(6) 0.8685(5) 0.068(3) Uani 1 1 d . . . . .
H126 H 0.4876 0.7777 0.8890 0.082 Uiso 1 1 calc R U . . .
C127 C 0.6553(9) 0.8233(5) 0.8937(4) 0.055(2) Uani 1 1 d . . . . .
H127 H 0.6774 0.8236 0.9324 0.066 Uiso 1 1 calc R U . . .
C128 C 0.7368(7) 0.8501(5) 0.8633(4) 0.048(2) Uani 1 1 d . . . . .
H128 H 0.8145 0.8684 0.8815 0.058 Uiso 1 1 calc R U . . .
C129 C 0.7256(7) 0.9064(4) 0.7144(4) 0.0343(18) Uani 1 1 d . . . . .
C130 C 0.6670(7) 0.8585(4) 0.6648(4) 0.0358(18) Uani 1 1 d . . . . .
H130 H 0.6749 0.8133 0.6572 0.043 Uiso 1 1 calc R U . . .
C131 C 0.5962(8) 0.8761(5) 0.6259(4) 0.046(2) Uani 1 1 d . . . . .
H131 H 0.5559 0.8426 0.5918 0.055 Uiso 1 1 calc R U . . .
C132 C 0.5834(8) 0.9413(5) 0.6360(4) 0.048(2) Uani 1 1 d . . . . .
H132 H 0.5340 0.9533 0.6097 0.057 Uiso 1 1 calc R U . . .
C133 C 0.6447(8) 0.9890(5) 0.6858(5) 0.052(2) Uani 1 1 d . . . . .
H133 H 0.6380 1.0343 0.6931 0.063 Uiso 1 1 calc R U . . .
C134 C 0.7141(7) 0.9722(4) 0.7242(4) 0.041(2) Uani 1 1 d . . . . .
H134 H 0.7551 1.0057 0.7581 0.049 Uiso 1 1 calc R U . . .
C161 C 0.829(2) 0.6991(8) 0.9803(8) 0.179(11) Uani 1 1 d . . . . .
H16A H 0.7593 0.7168 0.9675 0.214 Uiso 1 1 calc R U . . .
H16B H 0.8233 0.7080 1.0240 0.214 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C20 2.041(8) . ?
Ir1 C8 2.042(7) . ?
Ir1 N1 2.079(6) . ?
Ir1 N13 2.084(6) . ?
Ir1 P1 2.482(2) . ?
Ir1 P2 2.523(2) . ?
Ir71 C78 2.051(7) . ?
Ir71 C90 2.063(7) . ?
Ir71 N71 2.074(6) . ?
Ir71 N83 2.077(6) . ?
Ir71 P71 2.483(2) . ?
Ir71 P72 2.537(2) . ?
Cl16 C161 1.741(16) . ?
Cl17 C161 1.66(2) . ?
P1 C47 1.828(9) . ?
P1 C25 1.844(8) . ?
P1 C41 1.853(9) . ?
P2 C59 1.841(9) . ?
P2 C53 1.847(9) . ?
P2 C29 1.869(8) . ?
P71 C95 1.836(8) . ?
P71 C111 1.855(9) . ?
P71 C117 1.856(8) . ?
P72 C123 1.841(8) . ?
P72 C99 1.845(8) . ?
P72 C129 1.860(8) . ?
P141 F143 1.510(9) . ?
P141 F141 1.519(9) . ?
P141 F144 1.535(9) . ?
P141 F142 1.572(7) . ?
P141 F145 1.582(6) . ?
P141 F146 1.590(9) . ?
P151 F151 1.588(5) 2_666 ?
P151 F151 1.588(5) . ?
P151 F152 1.589(5) . ?
P151 F152 1.589(5) 2_666 ?
P151 F153 1.606(5) . ?
P151 F153 1.606(5) 2_666 ?
P161 F162 1.591(6) 2_676 ?
P161 F162 1.591(6) . ?
P161 F163 1.592(5) 2_676 ?
P161 F163 1.593(5) . ?
P161 F161 1.596(5) . ?
P161 F161 1.596(5) 2_676 ?
O27 C26 1.374(10) . ?
O27 C28 1.378(9) . ?
O97 C98 1.339(10) . ?
O97 C96 1.395(9) . ?
N1 C6 1.331(11) . ?
N1 C2 1.359(11) . ?
N13 C18 1.349(10) . ?
N13 C14 1.361(10) . ?
N71 C76 1.352(10) . ?
N71 C72 1.376(10) . ?
N83 C88 1.339(10) . ?
N83 C84 1.374(10) . ?
C2 C3 1.426(12) . ?
C2 C7 1.477(13) . ?
C3 C4 1.365(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(12) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.400(13) . ?
C7 C8 1.407(12) . ?
C8 C9 1.409(12) . ?
C9 C10 1.387(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.358(15) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.387(11) . ?
C14 C19 1.480(11) . ?
C15 C16 1.384(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(12) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.384(11) . ?
C19 C20 1.406(11) . ?
C20 C21 1.420(11) . ?
C21 C22 1.345(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.369(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(12) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.396(11) . ?
C25 C38 1.408(12) . ?
C26 C35 1.380(11) . ?
C28 C33 1.387(11) . ?
C28 C29 1.391(12) . ?
C29 C30 1.394(11) . ?
C30 C31 1.386(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.361(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.537(13) . ?
C34 C35 1.517(12) . ?
C34 C39 1.528(15) . ?
C34 C40 1.534(14) . ?
C35 C36 1.388(13) . ?
C36 C37 1.375(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(13) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.369(13) . ?
C41 C46 1.401(13) . ?
C42 C43 1.377(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(17) . ?
C43 H43 0.9500 . ?
C44 C45 1.401(17) . ?
C44 H44 0.9500 . ?
C45 C46 1.372(14) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.384(13) . ?
C47 C52 1.385(13) . ?
C48 C49 1.369(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(16) . ?
C49 H49 0.9500 . ?
C50 C51 1.359(17) . ?
C50 H50 0.9500 . ?
C51 C52 1.425(15) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.386(13) . ?
C53 C58 1.394(13) . ?
C54 C55 1.396(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.378(16) . ?
C55 H55 0.9500 . ?
C56 C57 1.403(16) . ?
C56 H56 0.9500 . ?
C57 C58 1.386(13) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C64 1.380(12) . ?
C59 C60 1.406(12) . ?
C60 C61 1.376(13) . ?
C60 H60 0.9500 . ?
C61 C62 1.372(15) . ?
C61 H61 0.9500 . ?
C62 C63 1.371(16) . ?
C62 H62 0.9500 . ?
C63 C64 1.385(14) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C72 C73 1.394(11) . ?
C72 C77 1.452(11) . ?
C73 C74 1.375(13) . ?
C73 H73 0.9500 . ?
C74 C75 1.374(12) . ?
C74 H74 0.9500 . ?
C75 C76 1.359(11) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C82 1.398(11) . ?
C77 C78 1.417(11) . ?
C78 C79 1.381(11) . ?
C79 C80 1.359(12) . ?
C79 H79 0.9500 . ?
C80 C81 1.399(13) . ?
C80 H80 0.9500 . ?
C81 C82 1.404(13) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C84 C85 1.383(11) . ?
C84 C89 1.466(11) . ?
C85 C86 1.369(12) . ?
C85 H85 0.9500 . ?
C86 C87 1.379(12) . ?
C86 H86 0.9500 . ?
C87 C88 1.394(11) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C94 1.409(11) . ?
C89 C90 1.418(11) . ?
C90 C91 1.362(11) . ?
C91 C92 1.385(12) . ?
C91 H91 0.9500 . ?
C92 C93 1.377(13) . ?
C92 H92 0.9500 . ?
C93 C94 1.373(13) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C96 1.379(12) . ?
C95 C108 1.409(11) . ?
C96 C105 1.392(11) . ?
C98 C103 1.407(11) . ?
C98 C99 1.418(11) . ?
C99 C100 1.412(12) . ?
C100 C101 1.388(12) . ?
C100 H100 0.9500 . ?
C101 C102 1.410(13) . ?
C101 H101 0.9500 . ?
C102 C103 1.384(13) . ?
C102 H102 0.9500 . ?
C103 C104 1.529(12) . ?
C104 C105 1.528(13) . ?
C104 C109 1.540(12) . ?
C104 C110 1.543(13) . ?
C105 C106 1.409(12) . ?
C106 C107 1.383(14) . ?
C106 H106 0.9500 . ?
C107 C108 1.383(13) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.378(11) . ?
C111 C116 1.404(12) . ?
C112 C113 1.379(13) . ?
C112 H112 0.9500 . ?
C113 C114 1.396(15) . ?
C113 H113 0.9500 . ?
C114 C115 1.387(14) . ?
C114 H114 0.9500 . ?
C115 C116 1.386(12) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 C122 1.395(12) . ?
C117 C118 1.414(12) . ?
C118 C119 1.396(13) . ?
C118 H118 0.9500 . ?
C119 C120 1.376(14) . ?
C119 H119 0.9500 . ?
C120 C121 1.372(13) . ?
C120 H120 0.9500 . ?
C121 C122 1.373(12) . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
C123 C124 1.383(12) . ?
C123 C128 1.394(12) . ?
C124 C125 1.380(14) . ?
C124 H124 0.9500 . ?
C125 C126 1.361(15) . ?
C125 H125 0.9500 . ?
C126 C127 1.363(13) . ?
C126 H126 0.9500 . ?
C127 C128 1.386(13) . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?
C129 C130 1.374(11) . ?
C129 C134 1.390(11) . ?
C130 C131 1.386(11) . ?
C130 H130 0.9500 . ?
C131 C132 1.379(13) . ?
C131 H131 0.9500 . ?
C132 C133 1.386(13) . ?
C132 H132 0.9500 . ?
C133 C134 1.361(12) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C161 H16A 0.9900 . ?
C161 H16B 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
C20 Ir1 C8 83.2(3) . . ?
C20 Ir1 N1 87.1(3) . . ?
C8 Ir1 N1 79.7(3) . . ?
C20 Ir1 N13 79.7(3) . . ?
C8 Ir1 N13 90.1(3) . . ?
N1 Ir1 N13 164.2(3) . . ?
C20 Ir1 P1 87.7(2) . . ?
C8 Ir1 P1 170.9(2) . . ?
N1 Ir1 P1 99.2(2) . . ?
N13 Ir1 P1 88.96(19) . . ?
C20 Ir1 P2 169.6(2) . . ?
C8 Ir1 P2 86.6(2) . . ?
N1 Ir1 P2 92.93(19) . . ?
N13 Ir1 P2 98.52(19) . . ?
P1 Ir1 P2 102.53(7) . . ?
C78 Ir71 C90 81.1(3) . . ?
C78 Ir71 N71 80.2(3) . . ?
C90 Ir71 N71 89.3(3) . . ?
C78 Ir71 N83 89.7(3) . . ?
C90 Ir71 N83 80.3(3) . . ?
N71 Ir71 N83 166.5(2) . . ?
C78 Ir71 P71 88.5(2) . . ?
C90 Ir71 P71 169.5(2) . . ?
N71 Ir71 P71 90.30(17) . . ?
N83 Ir71 P71 98.37(18) . . ?
C78 Ir71 P72 169.3(2) . . ?
C90 Ir71 P72 88.3(2) . . ?
N71 Ir71 P72 98.20(18) . . ?
N83 Ir71 P72 90.10(18) . . ?
P71 Ir71 P72 102.19(7) . . ?
C47 P1 C25 103.2(4) . . ?
C47 P1 C41 101.5(4) . . ?
C25 P1 C41 97.8(4) . . ?
C47 P1 Ir1 110.3(3) . . ?
C25 P1 Ir1 116.5(3) . . ?
C41 P1 Ir1 124.6(3) . . ?
C59 P2 C53 104.4(4) . . ?
C59 P2 C29 96.6(4) . . ?
C53 P2 C29 102.1(4) . . ?
C59 P2 Ir1 112.4(3) . . ?
C53 P2 Ir1 114.3(3) . . ?
C29 P2 Ir1 124.2(3) . . ?
C95 P71 C111 103.5(4) . . ?
C95 P71 C117 97.1(4) . . ?
C111 P71 C117 102.3(4) . . ?
C95 P71 Ir71 115.8(3) . . ?
C111 P71 Ir71 111.8(3) . . ?
C117 P71 Ir71 123.7(3) . . ?
C123 P72 C99 99.1(4) . . ?
C123 P72 C129 102.1(4) . . ?
C99 P72 C129 100.6(4) . . ?
C123 P72 Ir71 110.1(2) . . ?
C99 P72 Ir71 122.3(3) . . ?
C129 P72 Ir71 119.2(3) . . ?
F143 P141 F141 95.9(10) . . ?
F143 P141 F144 91.1(9) . . ?
F141 P141 F144 172.8(9) . . ?
F143 P141 F142 88.4(5) . . ?
F141 P141 F142 89.1(5) . . ?
F144 P141 F142 89.5(5) . . ?
F143 P141 F145 92.1(5) . . ?
F141 P141 F145 89.7(5) . . ?
F144 P141 F145 91.7(5) . . ?
F142 P141 F145 178.7(4) . . ?
F143 P141 F146 176.5(9) . . ?
F141 P141 F146 87.6(8) . . ?
F144 P141 F146 85.4(7) . . ?
F142 P141 F146 91.9(5) . . ?
F145 P141 F146 87.7(4) . . ?
F151 P151 F151 180.0 2_666 . ?
F151 P151 F152 90.3(3) 2_666 . ?
F151 P151 F152 89.7(3) . . ?
F151 P151 F152 89.7(3) 2_666 2_666 ?
F151 P151 F152 90.3(3) . 2_666 ?
F152 P151 F152 180.0 . 2_666 ?
F151 P151 F153 89.4(3) 2_666 . ?
F151 P151 F153 90.6(3) . . ?
F152 P151 F153 89.3(3) . . ?
F152 P151 F153 90.7(3) 2_666 . ?
F151 P151 F153 90.6(3) 2_666 2_666 ?
F151 P151 F153 89.4(3) . 2_666 ?
F152 P151 F153 90.7(3) . 2_666 ?
F152 P151 F153 89.3(3) 2_666 2_666 ?
F153 P151 F153 180.0 . 2_666 ?
F162 P161 F162 180.0 2_676 . ?
F162 P161 F163 90.0(3) 2_676 2_676 ?
F162 P161 F163 90.0(3) . 2_676 ?
F162 P161 F163 90.0(3) 2_676 . ?
F162 P161 F163 90.0(3) . . ?
F163 P161 F163 180.0(4) 2_676 . ?
F162 P161 F161 90.2(3) 2_676 . ?
F162 P161 F161 89.8(3) . . ?
F163 P161 F161 90.8(3) 2_676 . ?
F163 P161 F161 89.2(3) . . ?
F162 P161 F161 89.8(3) 2_676 2_676 ?
F162 P161 F161 90.2(3) . 2_676 ?
F163 P161 F161 89.2(3) 2_676 2_676 ?
F163 P161 F161 90.8(3) . 2_676 ?
F161 P161 F161 180.0(4) . 2_676 ?
C26 O27 C28 117.1(6) . . ?
C98 O97 C96 117.3(6) . . ?
C6 N1 C2 117.9(7) . . ?
C6 N1 Ir1 126.5(6) . . ?
C2 N1 Ir1 115.1(5) . . ?
C18 N13 C14 118.0(7) . . ?
C18 N13 Ir1 126.8(6) . . ?
C14 N13 Ir1 114.7(5) . . ?
C76 N71 C72 117.5(6) . . ?
C76 N71 Ir71 127.1(5) . . ?
C72 N71 Ir71 114.9(5) . . ?
C88 N83 C84 118.3(6) . . ?
C88 N83 Ir71 126.1(5) . . ?
C84 N83 Ir71 115.5(5) . . ?
N1 C2 C3 120.7(9) . . ?
N1 C2 C7 115.5(7) . . ?
C3 C2 C7 123.7(9) . . ?
C4 C3 C2 119.3(10) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.6(9) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 118.3(10) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
N1 C6 C5 124.2(9) . . ?
N1 C6 H6 117.9 . . ?
C5 C6 H6 117.9 . . ?
C12 C7 C8 121.9(9) . . ?
C12 C7 C2 124.0(8) . . ?
C8 C7 C2 114.1(8) . . ?
C7 C8 C9 115.4(7) . . ?
C7 C8 Ir1 115.3(6) . . ?
C9 C8 Ir1 129.2(6) . . ?
C10 C9 C8 122.0(9) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C11 C10 C9 120.7(9) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 119.3(9) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C7 120.7(9) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
N13 C14 C15 121.3(7) . . ?
N13 C14 C19 115.0(6) . . ?
C15 C14 C19 123.8(7) . . ?
C16 C15 C14 119.6(8) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 118.8(8) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C18 C17 C16 119.6(8) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
N13 C18 C17 122.7(8) . . ?
N13 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C24 C19 C20 122.6(7) . . ?
C24 C19 C14 122.7(7) . . ?
C20 C19 C14 114.6(7) . . ?
C19 C20 C21 115.6(7) . . ?
C19 C20 Ir1 115.0(5) . . ?
C21 C20 Ir1 129.4(6) . . ?
C22 C21 C20 120.6(8) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 123.6(8) . . ?
C21 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?
C22 C23 C24 118.1(8) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C19 C24 C23 119.5(8) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C38 116.4(8) . . ?
C26 C25 P1 115.4(6) . . ?
C38 C25 P1 128.1(6) . . ?
O27 C26 C35 123.3(7) . . ?
O27 C26 C25 112.0(7) . . ?
C35 C26 C25 124.6(8) . . ?
O27 C28 C33 120.4(8) . . ?
O27 C28 C29 115.2(7) . . ?
C33 C28 C29 124.4(8) . . ?
C28 C29 C30 117.5(8) . . ?
C28 C29 P2 120.0(6) . . ?
C30 C29 P2 122.4(7) . . ?
C31 C30 C29 119.7(9) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 119.8(8) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 123.7(8) . . ?
C31 C32 H32 118.2 . . ?
C33 C32 H32 118.2 . . ?
C28 C33 C32 114.3(8) . . ?
C28 C33 C34 122.2(7) . . ?
C32 C33 C34 123.5(7) . . ?
C35 C34 C39 109.0(8) . . ?
C35 C34 C40 110.6(9) . . ?
C39 C34 C40 109.9(9) . . ?
C35 C34 C33 109.3(7) . . ?
C39 C34 C33 109.1(9) . . ?
C40 C34 C33 109.0(8) . . ?
C26 C35 C36 116.5(8) . . ?
C26 C35 C34 120.5(8) . . ?
C36 C35 C34 122.9(8) . . ?
C37 C36 C35 121.4(8) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C38 120.8(9) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C25 120.2(9) . . ?
C37 C38 H38 119.9 . . ?
C25 C38 H38 119.9 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 117.0(9) . . ?
C42 C41 P1 123.6(7) . . ?
C46 C41 P1 119.4(7) . . ?
C41 C42 C43 123.7(11) . . ?
C41 C42 H42 118.1 . . ?
C43 C42 H42 118.1 . . ?
C44 C43 C42 118.2(11) . . ?
C44 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
C43 C44 C45 120.4(10) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 119.4(11) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C41 121.2(11) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
C48 C47 C52 119.0(9) . . ?
C48 C47 P1 120.2(7) . . ?
C52 C47 P1 120.4(8) . . ?
C49 C48 C47 122.2(10) . . ?
C49 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C48 C49 C50 119.5(12) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C51 C50 C49 119.8(10) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 121.3(10) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C47 C52 C51 118.1(11) . . ?
C47 C52 H52 120.9 . . ?
C51 C52 H52 120.9 . . ?
C54 C53 C58 118.8(8) . . ?
C54 C53 P2 120.5(7) . . ?
C58 C53 P2 120.6(7) . . ?
C53 C54 C55 120.4(10) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 120.2(10) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C57 120.0(9) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 118.9(10) . . ?
C58 C57 H57 120.6 . . ?
C56 C57 H57 120.6 . . ?
C57 C58 C53 121.5(9) . . ?
C57 C58 H58 119.3 . . ?
C53 C58 H58 119.3 . . ?
C64 C59 C60 117.0(8) . . ?
C64 C59 P2 126.0(7) . . ?
C60 C59 P2 117.0(7) . . ?
C61 C60 C59 121.3(9) . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C62 C61 C60 120.7(10) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C63 C62 C61 118.8(10) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C62 C63 C64 121.0(10) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C59 C64 C63 121.2(10) . . ?
C59 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
N71 C72 C73 120.1(7) . . ?
N71 C72 C77 114.6(7) . . ?
C73 C72 C77 125.3(7) . . ?
C74 C73 C72 120.4(8) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C75 C74 C73 119.1(8) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C76 C75 C74 118.9(8) . . ?
C76 C75 H75 120.5 . . ?
C74 C75 H75 120.5 . . ?
N71 C76 C75 124.0(8) . . ?
N71 C76 H76 118.0 . . ?
C75 C76 H76 118.0 . . ?
C82 C77 C78 120.3(8) . . ?
C82 C77 C72 123.1(7) . . ?
C78 C77 C72 116.5(7) . . ?
C79 C78 C77 118.3(7) . . ?
C79 C78 Ir71 128.5(6) . . ?
C77 C78 Ir71 113.2(6) . . ?
C80 C79 C78 121.6(8) . . ?
C80 C79 H79 119.2 . . ?
C78 C79 H79 119.2 . . ?
C79 C80 C81 121.4(8) . . ?
C79 C80 H80 119.3 . . ?
C81 C80 H80 119.3 . . ?
C80 C81 C82 118.5(8) . . ?
C80 C81 H81 120.8 . . ?
C82 C81 H81 120.8 . . ?
C77 C82 C81 119.8(8) . . ?
C77 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
N83 C84 C85 120.1(7) . . ?
N83 C84 C89 114.6(6) . . ?
C85 C84 C89 125.3(7) . . ?
C86 C85 C84 120.6(8) . . ?
C86 C85 H85 119.7 . . ?
C84 C85 H85 119.7 . . ?
C85 C86 C87 119.8(7) . . ?
C85 C86 H86 120.1 . . ?
C87 C86 H86 120.1 . . ?
C86 C87 C88 117.6(8) . . ?
C86 C87 H87 121.2 . . ?
C88 C87 H87 121.2 . . ?
N83 C88 C87 123.4(7) . . ?
N83 C88 H88 118.3 . . ?
C87 C88 H88 118.3 . . ?
C94 C89 C90 120.2(7) . . ?
C94 C89 C84 123.3(7) . . ?
C90 C89 C84 116.4(7) . . ?
C91 C90 C89 117.5(7) . . ?
C91 C90 Ir71 129.2(6) . . ?
C89 C90 Ir71 113.2(5) . . ?
C90 C91 C92 122.2(8) . . ?
C90 C91 H91 118.9 . . ?
C92 C91 H91 118.9 . . ?
C93 C92 C91 120.5(8) . . ?
C93 C92 H92 119.8 . . ?
C91 C92 H92 119.8 . . ?
C94 C93 C92 119.6(8) . . ?
C94 C93 H93 120.2 . . ?
C92 C93 H93 120.2 . . ?
C93 C94 C89 120.0(8) . . ?
C93 C94 H94 120.0 . . ?
C89 C94 H94 120.0 . . ?
C96 C95 C108 116.6(7) . . ?
C96 C95 P71 115.8(6) . . ?
C108 C95 P71 127.5(7) . . ?
C95 C96 C105 126.2(8) . . ?
C95 C96 O97 112.9(7) . . ?
C105 C96 O97 120.8(8) . . ?
O97 C98 C103 123.7(7) . . ?
O97 C98 C99 114.7(7) . . ?
C103 C98 C99 121.5(8) . . ?
C100 C99 C98 117.8(7) . . ?
C100 C99 P72 122.8(6) . . ?
C98 C99 P72 119.4(6) . . ?
C101 C100 C99 120.4(8) . . ?
C101 C100 H100 119.8 . . ?
C99 C100 H100 119.8 . . ?
C100 C101 C102 120.6(9) . . ?
C100 C101 H101 119.7 . . ?
C102 C101 H101 119.7 . . ?
C103 C102 C101 120.2(8) . . ?
C103 C102 H102 119.9 . . ?
C101 C102 H102 119.9 . . ?
C102 C103 C98 119.0(8) . . ?
C102 C103 C104 122.2(7) . . ?
C98 C103 C104 118.7(8) . . ?
C105 C104 C103 110.6(6) . . ?
C105 C104 C109 109.2(7) . . ?
C103 C104 C109 109.6(8) . . ?
C105 C104 C110 108.2(8) . . ?
C103 C104 C110 109.9(7) . . ?
C109 C104 C110 109.4(8) . . ?
C96 C105 C106 115.1(8) . . ?
C96 C105 C104 121.2(7) . . ?
C106 C105 C104 123.6(7) . . ?
C107 C106 C105 120.7(8) . . ?
C107 C106 H106 119.6 . . ?
C105 C106 H106 119.6 . . ?
C108 C107 C106 121.9(9) . . ?
C108 C107 H107 119.0 . . ?
C106 C107 H107 119.0 . . ?
C107 C108 C95 119.5(9) . . ?
C107 C108 H108 120.3 . . ?
C95 C108 H108 120.3 . . ?
C104 C109 H10A 109.5 . . ?
C104 C109 H10B 109.5 . . ?
H10A C109 H10B 109.5 . . ?
C104 C109 H10C 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C104 C110 H11A 109.5 . . ?
C104 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C104 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C112 C111 C116 119.2(8) . . ?
C112 C111 P71 120.1(7) . . ?
C116 C111 P71 120.1(6) . . ?
C111 C112 C113 121.1(9) . . ?
C111 C112 H112 119.5 . . ?
C113 C112 H112 119.5 . . ?
C112 C113 C114 119.6(9) . . ?
C112 C113 H113 120.2 . . ?
C114 C113 H113 120.2 . . ?
C115 C114 C113 120.3(9) . . ?
C115 C114 H114 119.8 . . ?
C113 C114 H114 119.8 . . ?
C116 C115 C114 119.5(9) . . ?
C116 C115 H115 120.3 . . ?
C114 C115 H115 120.3 . . ?
C115 C116 C111 120.4(8) . . ?
C115 C116 H116 119.8 . . ?
C111 C116 H116 119.8 . . ?
C122 C117 C118 119.7(8) . . ?
C122 C117 P71 121.4(6) . . ?
C118 C117 P71 118.8(6) . . ?
C119 C118 C117 118.0(8) . . ?
C119 C118 H118 121.0 . . ?
C117 C118 H118 121.0 . . ?
C120 C119 C118 121.5(9) . . ?
C120 C119 H119 119.3 . . ?
C118 C119 H119 119.3 . . ?
C121 C120 C119 119.6(9) . . ?
C121 C120 H120 120.2 . . ?
C119 C120 H120 120.2 . . ?
C120 C121 C122 121.1(9) . . ?
C120 C121 H121 119.4 . . ?
C122 C121 H121 119.4 . . ?
C121 C122 C117 120.0(8) . . ?
C121 C122 H122 120.0 . . ?
C117 C122 H122 120.0 . . ?
C124 C123 C128 117.2(8) . . ?
C124 C123 P72 123.3(7) . . ?
C128 C123 P72 119.4(6) . . ?
C125 C124 C123 120.4(9) . . ?
C125 C124 H124 119.8 . . ?
C123 C124 H124 119.8 . . ?
C126 C125 C124 122.0(10) . . ?
C126 C125 H125 119.0 . . ?
C124 C125 H125 119.0 . . ?
C125 C126 C127 118.7(9) . . ?
C125 C126 H126 120.7 . . ?
C127 C126 H126 120.7 . . ?
C126 C127 C128 120.5(9) . . ?
C126 C127 H127 119.8 . . ?
C128 C127 H127 119.8 . . ?
C127 C128 C123 121.2(8) . . ?
C127 C128 H128 119.4 . . ?
C123 C128 H128 119.4 . . ?
C130 C129 C134 119.1(7) . . ?
C130 C129 P72 120.5(6) . . ?
C134 C129 P72 120.4(6) . . ?
C129 C130 C131 120.0(8) . . ?
C129 C130 H130 120.0 . . ?
C131 C130 H130 120.0 . . ?
C132 C131 C130 121.0(8) . . ?
C132 C131 H131 119.5 . . ?
C130 C131 H131 119.5 . . ?
C131 C132 C133 118.2(8) . . ?
C131 C132 H132 120.9 . . ?
C133 C132 H132 120.9 . . ?
C134 C133 C132 121.2(9) . . ?
C134 C133 H133 119.4 . . ?
C132 C133 H133 119.4 . . ?
C133 C134 C129 120.5(8) . . ?
C133 C134 H134 119.7 . . ?
C129 C134 H134 119.7 . . ?
Cl17 C161 Cl16 114.0(13) . . ?
Cl17 C161 H16A 108.8 . . ?
Cl16 C161 H16A 108.8 . . ?
Cl17 C161 H16B 108.8 . . ?
Cl16 C161 H16B 108.8 . . ?
H16A C161 H16B 107.6 . . ?

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
C6 N1 C2 C3 -1.4(12) . . . . ?
Ir1 N1 C2 C3 170.9(6) . . . . ?
C6 N1 C2 C7 -178.6(7) . . . . ?
Ir1 N1 C2 C7 -6.3(9) . . . . ?
N1 C2 C3 C4 1.0(13) . . . . ?
C7 C2 C3 C4 178.0(9) . . . . ?
C2 C3 C4 C5 -0.9(15) . . . . ?
C3 C4 C5 C6 1.2(15) . . . . ?
C2 N1 C6 C5 1.8(13) . . . . ?
Ir1 N1 C6 C5 -169.5(7) . . . . ?
C4 C5 C6 N1 -1.7(15) . . . . ?
N1 C2 C7 C12 -176.1(8) . . . . ?
C3 C2 C7 C12 6.8(13) . . . . ?
N1 C2 C7 C8 4.8(10) . . . . ?
C3 C2 C7 C8 -172.3(8) . . . . ?
C12 C7 C8 C9 -3.5(12) . . . . ?
C2 C7 C8 C9 175.7(7) . . . . ?
C12 C7 C8 Ir1 179.9(6) . . . . ?
C2 C7 C8 Ir1 -1.0(9) . . . . ?
C7 C8 C9 C10 2.4(12) . . . . ?
Ir1 C8 C9 C10 178.4(7) . . . . ?
C8 C9 C10 C11 0.2(14) . . . . ?
C9 C10 C11 C12 -1.8(14) . . . . ?
C10 C11 C12 C7 0.7(14) . . . . ?
C8 C7 C12 C11 2.0(13) . . . . ?
C2 C7 C12 C11 -177.0(8) . . . . ?
C18 N13 C14 C15 -2.0(11) . . . . ?
Ir1 N13 C14 C15 170.5(6) . . . . ?
C18 N13 C14 C19 176.7(7) . . . . ?
Ir1 N13 C14 C19 -10.9(8) . . . . ?
N13 C14 C15 C16 1.8(12) . . . . ?
C19 C14 C15 C16 -176.8(8) . . . . ?
C14 C15 C16 C17 0.3(13) . . . . ?
C15 C16 C17 C18 -2.1(14) . . . . ?
C14 N13 C18 C17 0.2(12) . . . . ?
Ir1 N13 C18 C17 -171.3(7) . . . . ?
C16 C17 C18 N13 1.9(14) . . . . ?
N13 C14 C19 C24 -170.5(7) . . . . ?
C15 C14 C19 C24 8.2(12) . . . . ?
N13 C14 C19 C20 5.8(10) . . . . ?
C15 C14 C19 C20 -175.6(8) . . . . ?
C24 C19 C20 C21 -1.7(12) . . . . ?
C14 C19 C20 C21 -178.0(7) . . . . ?
C24 C19 C20 Ir1 178.5(6) . . . . ?
C14 C19 C20 Ir1 2.2(9) . . . . ?
C19 C20 C21 C22 1.7(12) . . . . ?
Ir1 C20 C21 C22 -178.5(7) . . . . ?
C20 C21 C22 C23 -0.4(14) . . . . ?
C21 C22 C23 C24 -1.0(14) . . . . ?
C20 C19 C24 C23 0.4(13) . . . . ?
C14 C19 C24 C23 176.3(8) . . . . ?
C22 C23 C24 C19 1.0(13) . . . . ?
C47 P1 C25 C26 179.8(6) . . . . ?
C41 P1 C25 C26 -76.4(7) . . . . ?
Ir1 P1 C25 C26 58.8(7) . . . . ?
C47 P1 C25 C38 -3.6(9) . . . . ?
C41 P1 C25 C38 100.2(8) . . . . ?
Ir1 P1 C25 C38 -124.7(7) . . . . ?
C28 O27 C26 C35 23.6(12) . . . . ?
C28 O27 C26 C25 -159.7(7) . . . . ?
C38 C25 C26 O27 -175.4(7) . . . . ?
P1 C25 C26 O27 1.6(10) . . . . ?
C38 C25 C26 C35 1.2(13) . . . . ?
P1 C25 C26 C35 178.2(7) . . . . ?
C26 O27 C28 C33 -27.2(11) . . . . ?
C26 O27 C28 C29 151.6(7) . . . . ?
O27 C28 C29 C30 171.4(7) . . . . ?
C33 C28 C29 C30 -9.9(13) . . . . ?
O27 C28 C29 P2 -12.6(10) . . . . ?
C33 C28 C29 P2 166.1(7) . . . . ?
C59 P2 C29 C28 -147.4(7) . . . . ?
C53 P2 C29 C28 106.3(7) . . . . ?
Ir1 P2 C29 C28 -24.6(8) . . . . ?
C59 P2 C29 C30 28.4(8) . . . . ?
C53 P2 C29 C30 -77.9(8) . . . . ?
Ir1 P2 C29 C30 151.2(6) . . . . ?
C28 C29 C30 C31 3.9(13) . . . . ?
P2 C29 C30 C31 -172.0(7) . . . . ?
C29 C30 C31 C32 2.6(14) . . . . ?
C30 C31 C32 C33 -4.0(15) . . . . ?
O27 C28 C33 C32 -172.9(8) . . . . ?
C29 C28 C33 C32 8.5(13) . . . . ?
O27 C28 C33 C34 8.0(13) . . . . ?
C29 C28 C33 C34 -170.7(8) . . . . ?
C31 C32 C33 C28 -1.3(14) . . . . ?
C31 C32 C33 C34 177.8(9) . . . . ?
C28 C33 C34 C35 13.6(12) . . . . ?
C32 C33 C34 C35 -165.5(9) . . . . ?
C28 C33 C34 C39 -105.5(10) . . . . ?
C32 C33 C34 C39 75.4(11) . . . . ?
C28 C33 C34 C40 134.6(10) . . . . ?
C32 C33 C34 C40 -44.5(13) . . . . ?
O27 C26 C35 C36 176.5(8) . . . . ?
C25 C26 C35 C36 0.3(13) . . . . ?
O27 C26 C35 C34 -0.1(13) . . . . ?
C25 C26 C35 C34 -176.3(8) . . . . ?
C39 C34 C35 C26 101.8(11) . . . . ?
C40 C34 C35 C26 -137.3(9) . . . . ?
C33 C34 C35 C26 -17.3(12) . . . . ?
C39 C34 C35 C36 -74.5(12) . . . . ?
C40 C34 C35 C36 46.4(13) . . . . ?
C33 C34 C35 C36 166.3(9) . . . . ?
C26 C35 C36 C37 -2.8(14) . . . . ?
C34 C35 C36 C37 173.7(9) . . . . ?
C35 C36 C37 C38 3.8(16) . . . . ?
C36 C37 C38 C25 -2.2(15) . . . . ?
C26 C25 C38 C37 -0.3(13) . . . . ?
P1 C25 C38 C37 -176.8(8) . . . . ?
C47 P1 C41 C42 -132.4(8) . . . . ?
C25 P1 C41 C42 122.3(7) . . . . ?
Ir1 P1 C41 C42 -7.6(9) . . . . ?
C47 P1 C41 C46 49.6(7) . . . . ?
C25 P1 C41 C46 -55.7(7) . . . . ?
Ir1 P1 C41 C46 174.4(5) . . . . ?
C46 C41 C42 C43 -2.7(13) . . . . ?
P1 C41 C42 C43 179.2(7) . . . . ?
C41 C42 C43 C44 1.1(15) . . . . ?
C42 C43 C44 C45 0.7(15) . . . . ?
C43 C44 C45 C46 -0.8(15) . . . . ?
C44 C45 C46 C41 -0.9(14) . . . . ?
C42 C41 C46 C45 2.6(13) . . . . ?
P1 C41 C46 C45 -179.3(7) . . . . ?
C25 P1 C47 C48 -48.7(8) . . . . ?
C41 P1 C47 C48 -149.6(8) . . . . ?
Ir1 P1 C47 C48 76.5(8) . . . . ?
C25 P1 C47 C52 138.7(8) . . . . ?
C41 P1 C47 C52 37.8(9) . . . . ?
Ir1 P1 C47 C52 -96.1(8) . . . . ?
C52 C47 C48 C49 -0.6(14) . . . . ?
P1 C47 C48 C49 -173.3(8) . . . . ?
C47 C48 C49 C50 1.9(16) . . . . ?
C48 C49 C50 C51 -1.8(17) . . . . ?
C49 C50 C51 C52 0.6(18) . . . . ?
C48 C47 C52 C51 -0.6(14) . . . . ?
P1 C47 C52 C51 172.1(8) . . . . ?
C50 C51 C52 C47 0.6(16) . . . . ?
C59 P2 C53 C54 65.7(8) . . . . ?
C29 P2 C53 C54 165.8(7) . . . . ?
Ir1 P2 C53 C54 -57.5(8) . . . . ?
C59 P2 C53 C58 -119.2(8) . . . . ?
C29 P2 C53 C58 -19.0(8) . . . . ?
Ir1 P2 C53 C58 117.6(7) . . . . ?
C58 C53 C54 C55 2.5(14) . . . . ?
P2 C53 C54 C55 177.8(8) . . . . ?
C53 C54 C55 C56 -3.9(16) . . . . ?
C54 C55 C56 C57 4.0(17) . . . . ?
C55 C56 C57 C58 -2.8(17) . . . . ?
C56 C57 C58 C53 1.5(16) . . . . ?
C54 C53 C58 C57 -1.4(14) . . . . ?
P2 C53 C58 C57 -176.6(8) . . . . ?
C53 P2 C59 C64 -20.8(9) . . . . ?
C29 P2 C59 C64 -125.1(9) . . . . ?
Ir1 P2 C59 C64 103.7(8) . . . . ?
C53 P2 C59 C60 159.2(7) . . . . ?
C29 P2 C59 C60 54.9(7) . . . . ?
Ir1 P2 C59 C60 -76.3(7) . . . . ?
C64 C59 C60 C61 1.9(14) . . . . ?
P2 C59 C60 C61 -178.2(8) . . . . ?
C59 C60 C61 C62 -1.7(16) . . . . ?
C60 C61 C62 C63 -0.1(18) . . . . ?
C61 C62 C63 C64 1.6(19) . . . . ?
C60 C59 C64 C63 -0.4(15) . . . . ?
P2 C59 C64 C63 179.6(9) . . . . ?
C62 C63 C64 C59 -1.3(18) . . . . ?
C76 N71 C72 C73 -0.2(11) . . . . ?
Ir71 N71 C72 C73 -172.5(6) . . . . ?
C76 N71 C72 C77 180.0(7) . . . . ?
Ir71 N71 C72 C77 7.7(8) . . . . ?
N71 C72 C73 C74 0.6(12) . . . . ?
C77 C72 C73 C74 -179.6(8) . . . . ?
C72 C73 C74 C75 -0.8(13) . . . . ?
C73 C74 C75 C76 0.5(14) . . . . ?
C72 N71 C76 C75 -0.1(12) . . . . ?
Ir71 N71 C76 C75 171.2(7) . . . . ?
C74 C75 C76 N71 -0.1(13) . . . . ?
N71 C72 C77 C82 176.2(8) . . . . ?
C73 C72 C77 C82 -3.6(13) . . . . ?
N71 C72 C77 C78 -2.5(10) . . . . ?
C73 C72 C77 C78 177.7(8) . . . . ?
C82 C77 C78 C79 -0.1(12) . . . . ?
C72 C77 C78 C79 178.6(7) . . . . ?
C82 C77 C78 Ir71 177.4(6) . . . . ?
C72 C77 C78 Ir71 -3.9(9) . . . . ?
C77 C78 C79 C80 -0.7(12) . . . . ?
Ir71 C78 C79 C80 -177.8(6) . . . . ?
C78 C79 C80 C81 0.1(14) . . . . ?
C79 C80 C81 C82 1.3(14) . . . . ?
C78 C77 C82 C81 1.5(13) . . . . ?
C72 C77 C82 C81 -177.1(8) . . . . ?
C80 C81 C82 C77 -2.1(14) . . . . ?
C88 N83 C84 C85 -4.4(11) . . . . ?
Ir71 N83 C84 C85 179.9(6) . . . . ?
C88 N83 C84 C89 174.9(7) . . . . ?
Ir71 N83 C84 C89 -0.8(8) . . . . ?
N83 C84 C85 C86 1.1(12) . . . . ?
C89 C84 C85 C86 -178.1(8) . . . . ?
C84 C85 C86 C87 1.8(13) . . . . ?
C85 C86 C87 C88 -1.2(12) . . . . ?
C84 N83 C88 C87 5.1(11) . . . . ?
Ir71 N83 C88 C87 -179.7(6) . . . . ?
C86 C87 C88 N83 -2.3(12) . . . . ?
N83 C84 C89 C94 -177.4(8) . . . . ?
C85 C84 C89 C94 1.8(13) . . . . ?
N83 C84 C89 C90 0.9(10) . . . . ?
C85 C84 C89 C90 -179.9(8) . . . . ?
C94 C89 C90 C91 0.2(12) . . . . ?
C84 C89 C90 C91 -178.2(7) . . . . ?
C94 C89 C90 Ir71 177.8(6) . . . . ?
C84 C89 C90 Ir71 -0.5(9) . . . . ?
C89 C90 C91 C92 1.0(12) . . . . ?
Ir71 C90 C91 C92 -176.2(7) . . . . ?
C90 C91 C92 C93 -1.9(14) . . . . ?
C91 C92 C93 C94 1.5(15) . . . . ?
C92 C93 C94 C89 -0.4(15) . . . . ?
C90 C89 C94 C93 -0.5(13) . . . . ?
C84 C89 C94 C93 177.8(8) . . . . ?
C111 P71 C95 C96 179.2(6) . . . . ?
C117 P71 C95 C96 74.7(7) . . . . ?
Ir71 P71 C95 C96 -58.2(7) . . . . ?
C111 P71 C95 C108 3.9(9) . . . . ?
C117 P71 C95 C108 -100.6(8) . . . . ?
Ir71 P71 C95 C108 126.6(7) . . . . ?
C108 C95 C96 C105 -0.9(13) . . . . ?
P71 C95 C96 C105 -176.7(7) . . . . ?
C108 C95 C96 O97 175.1(7) . . . . ?
P71 C95 C96 O97 -0.7(9) . . . . ?
C98 O97 C96 C95 159.6(7) . . . . ?
C98 O97 C96 C105 -24.2(11) . . . . ?
C96 O97 C98 C103 28.8(11) . . . . ?
C96 O97 C98 C99 -152.4(7) . . . . ?
O97 C98 C99 C100 -172.5(7) . . . . ?
C103 C98 C99 C100 6.2(12) . . . . ?
O97 C98 C99 P72 9.9(9) . . . . ?
C103 C98 C99 P72 -171.4(6) . . . . ?
C123 P72 C99 C100 -26.4(8) . . . . ?
C129 P72 C99 C100 77.8(7) . . . . ?
Ir71 P72 C99 C100 -147.3(6) . . . . ?
C123 P72 C99 C98 151.1(6) . . . . ?
C129 P72 C99 C98 -104.7(7) . . . . ?
Ir71 P72 C99 C98 30.2(7) . . . . ?
C98 C99 C100 C101 -1.7(12) . . . . ?
P72 C99 C100 C101 175.9(7) . . . . ?
C99 C100 C101 C102 -4.0(14) . . . . ?
C100 C101 C102 C103 5.4(15) . . . . ?
C101 C102 C103 C98 -0.9(13) . . . . ?
C101 C102 C103 C104 -178.3(8) . . . . ?
O97 C98 C103 C102 173.7(8) . . . . ?
C99 C98 C103 C102 -5.0(12) . . . . ?
O97 C98 C103 C104 -8.8(12) . . . . ?
C99 C98 C103 C104 172.5(7) . . . . ?
C102 C103 C104 C105 163.7(8) . . . . ?
C98 C103 C104 C105 -13.7(11) . . . . ?
C102 C103 C104 C109 43.2(11) . . . . ?
C98 C103 C104 C109 -134.2(8) . . . . ?
C102 C103 C104 C110 -77.0(11) . . . . ?
C98 C103 C104 C110 105.6(9) . . . . ?
C95 C96 C105 C106 -0.2(13) . . . . ?
O97 C96 C105 C106 -175.9(8) . . . . ?
C95 C96 C105 C104 176.1(8) . . . . ?
O97 C96 C105 C104 0.4(12) . . . . ?
C103 C104 C105 C96 17.6(11) . . . . ?
C109 C104 C105 C96 138.3(9) . . . . ?
C110 C104 C105 C96 -102.8(9) . . . . ?
C103 C104 C105 C106 -166.5(8) . . . . ?
C109 C104 C105 C106 -45.8(11) . . . . ?
C110 C104 C105 C106 73.2(11) . . . . ?
C96 C105 C106 C107 0.3(14) . . . . ?
C104 C105 C106 C107 -175.9(9) . . . . ?
C105 C106 C107 C108 0.8(16) . . . . ?
C106 C107 C108 C95 -1.9(16) . . . . ?
C96 C95 C108 C107 1.9(13) . . . . ?
P71 C95 C108 C107 177.1(8) . . . . ?
C95 P71 C111 C112 55.9(7) . . . . ?
C117 P71 C111 C112 156.4(7) . . . . ?
Ir71 P71 C111 C112 -69.4(7) . . . . ?
C95 P71 C111 C116 -133.5(7) . . . . ?
C117 P71 C111 C116 -33.0(7) . . . . ?
Ir71 P71 C111 C116 101.2(6) . . . . ?
C116 C111 C112 C113 1.9(12) . . . . ?
P71 C111 C112 C113 172.6(6) . . . . ?
C111 C112 C113 C114 -1.7(13) . . . . ?
C112 C113 C114 C115 1.2(14) . . . . ?
C113 C114 C115 C116 -0.9(15) . . . . ?
C114 C115 C116 C111 1.1(13) . . . . ?
C112 C111 C116 C115 -1.6(12) . . . . ?
P71 C111 C116 C115 -172.3(7) . . . . ?
C95 P71 C117 C122 -119.7(7) . . . . ?
C111 P71 C117 C122 134.8(7) . . . . ?
Ir71 P71 C117 C122 7.9(8) . . . . ?
C95 P71 C117 C118 57.5(7) . . . . ?
C111 P71 C117 C118 -48.0(7) . . . . ?
Ir71 P71 C117 C118 -175.0(5) . . . . ?
C122 C117 C118 C119 -1.7(13) . . . . ?
P71 C117 C118 C119 -178.9(7) . . . . ?
C117 C118 C119 C120 3.7(14) . . . . ?
C118 C119 C120 C121 -2.6(15) . . . . ?
C119 C120 C121 C122 -0.6(15) . . . . ?
C120 C121 C122 C117 2.5(14) . . . . ?
C118 C117 C122 C121 -1.3(13) . . . . ?
P71 C117 C122 C121 175.8(7) . . . . ?
C99 P72 C123 C124 128.9(8) . . . . ?
C129 P72 C123 C124 25.8(9) . . . . ?
Ir71 P72 C123 C124 -101.7(8) . . . . ?
C99 P72 C123 C128 -54.1(7) . . . . ?
C129 P72 C123 C128 -157.1(7) . . . . ?
Ir71 P72 C123 C128 75.3(7) . . . . ?
C128 C123 C124 C125 0.0(16) . . . . ?
P72 C123 C124 C125 177.2(10) . . . . ?
C123 C124 C125 C126 0(2) . . . . ?
C124 C125 C126 C127 1(2) . . . . ?
C125 C126 C127 C128 -0.6(18) . . . . ?
C126 C127 C128 C123 0.3(16) . . . . ?
C124 C123 C128 C127 0.0(14) . . . . ?
P72 C123 C128 C127 -177.2(8) . . . . ?
C123 P72 C129 C130 -72.6(7) . . . . ?
C99 P72 C129 C130 -174.4(7) . . . . ?
Ir71 P72 C129 C130 48.9(7) . . . . ?
C123 P72 C129 C134 108.6(7) . . . . ?
C99 P72 C129 C134 6.8(7) . . . . ?
Ir71 P72 C129 C134 -129.9(6) . . . . ?
C134 C129 C130 C131 -0.9(12) . . . . ?
P72 C129 C130 C131 -179.8(6) . . . . ?
C129 C130 C131 C132 0.1(13) . . . . ?
C130 C131 C132 C133 0.9(14) . . . . ?
C131 C132 C133 C134 -1.0(14) . . . . ?
C132 C133 C134 C129 0.2(14) . . . . ?
C130 C129 C134 C133 0.8(13) . . . . ?
P72 C129 C134 C133 179.6(7) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/hexane'
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1423252'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-04-27
_audit_creation_method           'by CrystalStructure 4.1'

# start Validation Reply Form
_vrf_RINTA01_1b                  
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: None of the available crystals were of high quality, and multiple
 attempts at data-collection all produced poor data.  The best available was
 chosen.
;
_vrf_PLAT020_1b                  
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.349 Report
RESPONSE: None of the available crystals were of high quality, and multiple
 attempts at data-collection all produced poor data.  The best available was
 chosen.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C59 H46 Cl2 F6 Ir N2 O P3'
_chemical_formula_moiety         'C58 H44 F6 Ir N2 O P3, C H2, Cl2'
_chemical_formula_weight         1269.06
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.740(3)
_cell_length_b                   14.327(4)
_cell_length_c                   30.631(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.884(7)
_cell_angle_gamma                90.0000
_cell_volume                     5146(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4574
_cell_measurement_theta_min      1.60
_cell_measurement_theta_max      25.30
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528.00
_exptl_absorpt_coefficient_mu    2.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_T_max  0.892

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 11.628
_diffrn_reflns_number            58244
_diffrn_reflns_av_R_equivalents  0.3491
_diffrn_reflns_theta_max         25.404
_diffrn_reflns_theta_min         1.331
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9432
_reflns_number_gt                4459
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.2090
_refine_ls_R_factor_gt           0.0865
_refine_ls_wR_factor_ref         0.1682
_refine_ls_wR_factor_gt          0.1312
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9432
_refine_ls_number_parameters     667
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0428P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.75
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.15251(4) 0.17799(4) 0.38410(2) 0.02996(18) Uani 1 1 d . . . . .
Cl81 Cl 0.1030(5) 0.2096(5) 0.7132(3) 0.148(3) Uani 1 1 d . . . . .
Cl82 Cl 0.2140(5) 0.0358(5) 0.73364(18) 0.120(2) Uani 1 1 d . . . . .
P1 P 0.3373(3) 0.2410(3) 0.36497(11) 0.0329(9) Uani 1 1 d . . . . .
P2 P 0.0836(3) 0.3119(3) 0.43013(11) 0.0337(9) Uani 1 1 d . . . . .
P71 P 0.4294(4) 0.2404(4) 0.61546(14) 0.0524(12) Uani 1 1 d . . . . .
F71 F 0.4338(12) 0.1355(10) 0.6162(7) 0.210(9) Uani 1 1 d . . . . .
F72 F 0.3450(11) 0.2377(10) 0.5766(4) 0.161(7) Uani 1 1 d . . . . .
F73 F 0.5320(10) 0.2324(9) 0.5845(4) 0.124(5) Uani 1 1 d . . . . .
F74 F 0.4338(10) 0.3461(9) 0.6103(6) 0.160(6) Uani 1 1 d . . . . .
F75 F 0.5192(10) 0.2401(10) 0.6541(3) 0.135(5) Uani 1 1 d . . . . .
F76 F 0.3331(11) 0.2600(17) 0.6450(5) 0.242(11) Uani 1 1 d . . . . .
O31 O 0.3185(6) 0.3172(7) 0.4544(3) 0.034(2) Uani 1 1 d . . . . .
N1 N 0.2362(8) 0.1002(7) 0.4338(3) 0.031(3) Uani 1 1 d . . . . .
N13 N 0.0573(9) 0.2203(7) 0.3294(3) 0.029(3) Uani 1 1 d . . . . .
C2 C 0.2669(10) 0.0124(10) 0.4224(4) 0.029(3) Uani 1 1 d . . . . .
C3 C 0.3269(10) -0.0458(10) 0.4521(5) 0.033(4) Uani 1 1 d . . . . .
H3 H 0.3455 -0.1077 0.4440 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3583(11) -0.0140(12) 0.4924(5) 0.046(4) Uani 1 1 d . . . . .
H4 H 0.4028 -0.0525 0.5119 0.055 Uiso 1 1 calc R U . . .
C5 C 0.3261(11) 0.0747(11) 0.5057(5) 0.042(4) Uani 1 1 d . . . . .
H5 H 0.3454 0.0971 0.5343 0.050 Uiso 1 1 calc R U . . .
C6 C 0.2646(10) 0.1287(10) 0.4751(4) 0.035(4) Uani 1 1 d . . . . .
H6 H 0.2410 0.1891 0.4837 0.042 Uiso 1 1 calc R U . . .
C7 C 0.2314(10) -0.0140(10) 0.3772(4) 0.031(3) Uani 1 1 d . . . . .
C8 C 0.1824(9) 0.0578(9) 0.3521(4) 0.027(3) Uani 1 1 d . . . . .
C9 C 0.1544(11) 0.0339(10) 0.3083(5) 0.040(4) Uani 1 1 d . . . . .
H9 H 0.1231 0.0806 0.2893 0.048 Uiso 1 1 calc R U . . .
C10 C 0.1706(12) -0.0546(12) 0.2919(5) 0.049(4) Uani 1 1 d . . . . .
H10 H 0.1485 -0.0682 0.2624 0.059 Uiso 1 1 calc R U . . .
C11 C 0.2191(11) -0.1240(10) 0.3187(5) 0.042(4) Uani 1 1 d . . . . .
H11 H 0.2313 -0.1848 0.3074 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2492(11) -0.1039(11) 0.3616(4) 0.041(4) Uani 1 1 d . . . . .
H12 H 0.2818 -0.1507 0.3803 0.049 Uiso 1 1 calc R U . . .
C14 C -0.0541(10) 0.1905(10) 0.3265(4) 0.034(3) Uani 1 1 d . . . . .
C15 C -0.1231(12) 0.2109(11) 0.2885(5) 0.053(5) Uani 1 1 d . . . . .
H15 H -0.2009 0.1925 0.2870 0.063 Uiso 1 1 calc R U . . .
C16 C -0.0795(14) 0.2566(11) 0.2542(5) 0.053(4) Uani 1 1 d . . . . .
H16 H -0.1254 0.2695 0.2284 0.063 Uiso 1 1 calc R U . . .
C17 C 0.0322(13) 0.2834(10) 0.2578(5) 0.047(4) Uani 1 1 d . . . . .
H17 H 0.0648 0.3163 0.2346 0.056 Uiso 1 1 calc R U . . .
C18 C 0.0973(12) 0.2632(10) 0.2948(4) 0.042(4) Uani 1 1 d . . . . .
H18 H 0.1755 0.2807 0.2959 0.051 Uiso 1 1 calc R U . . .
C19 C -0.0874(10) 0.1328(10) 0.3622(4) 0.037(4) Uani 1 1 d . . . . .
C20 C 0.0026(10) 0.1119(9) 0.3947(4) 0.026(3) Uani 1 1 d . . . . .
C21 C -0.0219(12) 0.0458(11) 0.4253(5) 0.047(4) Uani 1 1 d . . . . .
H21 H 0.0359 0.0302 0.4469 0.057 Uiso 1 1 calc R U . . .
C22 C -0.1253(11) 0.0007(10) 0.4266(5) 0.044(4) Uani 1 1 d . . . . .
H22 H -0.1370 -0.0466 0.4476 0.053 Uiso 1 1 calc R U . . .
C23 C -0.2116(11) 0.0261(11) 0.3965(5) 0.045(4) Uani 1 1 d . . . . .
H23 H -0.2849 -0.0013 0.3984 0.054 Uiso 1 1 calc R U . . .
C24 C -0.1942(11) 0.0898(10) 0.3638(5) 0.043(4) Uani 1 1 d . . . . .
H24 H -0.2536 0.1043 0.3427 0.052 Uiso 1 1 calc R U . . .
C25 C 0.4520(10) 0.2459(9) 0.4087(4) 0.028(3) Uani 1 1 d . . . . .
C26 C 0.4286(11) 0.2860(9) 0.4471(4) 0.033(4) Uani 1 1 d . . . . .
C27 C 0.5112(11) 0.2950(10) 0.4817(4) 0.042(4) Uani 1 1 d . . . . .
H27 H 0.4922 0.3219 0.5087 0.050 Uiso 1 1 calc R U . . .
C28 C 0.6200(11) 0.2642(10) 0.4756(4) 0.041(4) Uani 1 1 d . . . . .
H28 H 0.6774 0.2706 0.4984 0.049 Uiso 1 1 calc R U . . .
C29 C 0.6456(10) 0.2243(9) 0.4368(5) 0.038(4) Uani 1 1 d . . . . .
H29 H 0.7208 0.2022 0.4333 0.046 Uiso 1 1 calc R U . . .
C30 C 0.5641(10) 0.2150(8) 0.4020(4) 0.031(3) Uani 1 1 d . . . . .
H30 H 0.5836 0.1888 0.3749 0.037 Uiso 1 1 calc R U . . .
C32 C 0.2887(11) 0.4067(10) 0.4444(4) 0.034(4) Uani 1 1 d . . . . .
C33 C 0.1702(10) 0.4170(9) 0.4365(4) 0.030(3) Uani 1 1 d . . . . .
C34 C 0.1296(12) 0.5064(10) 0.4310(4) 0.043(4) Uani 1 1 d . . . . .
H34 H 0.0498 0.5167 0.4272 0.051 Uiso 1 1 calc R U . . .
C35 C 0.2044(13) 0.5824(11) 0.4309(4) 0.045(4) Uani 1 1 d . . . . .
H35 H 0.1746 0.6435 0.4264 0.054 Uiso 1 1 calc R U . . .
C36 C 0.3188(13) 0.5703(11) 0.4370(4) 0.048(4) Uani 1 1 d . . . . .
H36 H 0.3692 0.6220 0.4359 0.058 Uiso 1 1 calc R U . . .
C37 C 0.3613(12) 0.4797(11) 0.4450(4) 0.043(4) Uani 1 1 d . . . . .
H37 H 0.4407 0.4700 0.4507 0.052 Uiso 1 1 calc R U . . .
C38 C 0.4013(10) 0.1690(11) 0.3245(4) 0.033(3) Uani 1 1 d . . . . .
C39 C 0.4443(10) 0.0805(11) 0.3338(5) 0.037(4) Uani 1 1 d . . . . .
H39 H 0.4510 0.0613 0.3635 0.044 Uiso 1 1 calc R U . . .
C40 C 0.4780(12) 0.0186(11) 0.3020(5) 0.050(4) Uani 1 1 d . . . . .
H40 H 0.5043 -0.0424 0.3094 0.060 Uiso 1 1 calc R U . . .
C41 C 0.4716(13) 0.0495(13) 0.2588(6) 0.060(5) Uani 1 1 d . . . . .
H41 H 0.4971 0.0097 0.2365 0.072 Uiso 1 1 calc R U . . .
C42 C 0.4299(12) 0.1349(12) 0.2477(6) 0.053(4) Uani 1 1 d . . . . .
H42 H 0.4254 0.1542 0.2180 0.064 Uiso 1 1 calc R U . . .
C43 C 0.3940(10) 0.1940(11) 0.2802(5) 0.044(4) Uani 1 1 d . . . . .
H43 H 0.3635 0.2533 0.2721 0.053 Uiso 1 1 calc R U . . .
C44 C 0.3545(12) 0.3594(10) 0.3431(4) 0.040(4) Uani 1 1 d . . . . .
C45 C 0.4629(11) 0.3929(10) 0.3321(4) 0.035(4) Uani 1 1 d . . . . .
H45 H 0.5271 0.3525 0.3334 0.042 Uiso 1 1 calc R U . . .
C46 C 0.4740(14) 0.4827(11) 0.3197(4) 0.049(4) Uani 1 1 d . . . . .
H46 H 0.5475 0.5051 0.3134 0.058 Uiso 1 1 calc R U . . .
C47 C 0.3825(17) 0.5430(12) 0.3160(5) 0.062(5) Uani 1 1 d . . . . .
H47 H 0.3927 0.6049 0.3058 0.075 Uiso 1 1 calc R U . . .
C48 C 0.2789(16) 0.5137(10) 0.3267(5) 0.055(5) Uani 1 1 d . . . . .
H48 H 0.2160 0.5556 0.3250 0.066 Uiso 1 1 calc R U . . .
C49 C 0.2636(12) 0.4223(11) 0.3403(4) 0.042(4) Uani 1 1 d . . . . .
H49 H 0.1900 0.4022 0.3478 0.051 Uiso 1 1 calc R U . . .
C50 C -0.0508(10) 0.3677(9) 0.4131(5) 0.032(4) Uani 1 1 d . . . . .
C51 C -0.0732(12) 0.3929(10) 0.3696(5) 0.047(4) Uani 1 1 d . . . . .
H51 H -0.0233 0.3718 0.3483 0.056 Uiso 1 1 calc R U . . .
C52 C -0.1650(14) 0.4470(11) 0.3567(6) 0.063(5) Uani 1 1 d . . . . .
H52 H -0.1753 0.4652 0.3269 0.076 Uiso 1 1 calc R U . . .
C53 C -0.2406(13) 0.4749(11) 0.3855(6) 0.058(5) Uani 1 1 d . . . . .
H53 H -0.3040 0.5123 0.3762 0.070 Uiso 1 1 calc R U . . .
C54 C -0.2254(11) 0.4488(11) 0.4289(6) 0.057(5) Uani 1 1 d . . . . .
H54 H -0.2796 0.4665 0.4494 0.068 Uiso 1 1 calc R U . . .
C55 C -0.1297(12) 0.3961(10) 0.4423(5) 0.043(4) Uani 1 1 d . . . . .
H55 H -0.1187 0.3794 0.4722 0.052 Uiso 1 1 calc R U . . .
C56 C 0.0543(12) 0.2801(10) 0.4859(4) 0.041(4) Uani 1 1 d . . . . .
C57 C -0.0295(11) 0.2138(9) 0.4934(5) 0.037(4) Uani 1 1 d . . . . .
H57 H -0.0694 0.1854 0.4691 0.044 Uiso 1 1 calc R U . . .
C58 C -0.0561(11) 0.1880(11) 0.5357(5) 0.049(4) Uani 1 1 d . . . . .
H58 H -0.1159 0.1448 0.5400 0.059 Uiso 1 1 calc R U . . .
C59 C 0.0058(13) 0.2261(10) 0.5721(5) 0.048(4) Uani 1 1 d . . . . .
H59 H -0.0089 0.2067 0.6009 0.058 Uiso 1 1 calc R U . . .
C60 C 0.0892(12) 0.2930(10) 0.5648(5) 0.044(4) Uani 1 1 d . . . . .
H60 H 0.1300 0.3219 0.5888 0.053 Uiso 1 1 calc R U . . .
C61 C 0.1117(11) 0.3167(11) 0.5223(4) 0.039(3) Uani 1 1 d . . . . .
H61 H 0.1704 0.3609 0.5180 0.047 Uiso 1 1 calc R U . . .
C81 C 0.1437(15) 0.1052(15) 0.6922(6) 0.097(7) Uani 1 1 d . . . . .
H81A H 0.1958 0.1163 0.6683 0.117 Uiso 1 1 calc R U . . .
H81B H 0.0758 0.0716 0.6798 0.117 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C8 2.022(13) . ?
Ir1 C20 2.039(12) . ?
Ir1 N13 2.057(10) . ?
Ir1 N1 2.092(10) . ?
Ir1 P1 2.448(4) . ?
Ir1 P2 2.537(4) . ?
Cl81 C81 1.706(19) . ?
Cl82 C81 1.78(2) . ?
P1 C38 1.806(14) . ?
P1 C44 1.839(15) . ?
P1 C25 1.851(12) . ?
P2 C56 1.818(14) . ?
P2 C50 1.822(13) . ?
P2 C33 1.822(13) . ?
P71 F71 1.504(15) . ?
P71 F76 1.509(13) . ?
P71 F72 1.512(10) . ?
P71 F74 1.523(14) . ?
P71 F75 1.544(10) . ?
P71 F73 1.574(11) . ?
O31 C32 1.360(15) . ?
O31 C26 1.396(14) . ?
N1 C6 1.355(15) . ?
N1 C2 1.359(15) . ?
N13 C18 1.331(16) . ?
N13 C14 1.375(15) . ?
C2 C3 1.398(17) . ?
C2 C7 1.475(17) . ?
C3 C4 1.349(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(18) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.391(17) . ?
C7 C12 1.393(18) . ?
C8 C9 1.405(17) . ?
C9 C10 1.381(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(18) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.415(18) . ?
C14 C19 1.441(18) . ?
C15 C16 1.360(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.366(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.366(17) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.400(17) . ?
C19 C20 1.445(16) . ?
C20 C21 1.373(17) . ?
C21 C22 1.377(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(18) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.351(16) . ?
C25 C30 1.413(16) . ?
C26 C27 1.404(17) . ?
C27 C28 1.372(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.366(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.403(16) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C32 C37 1.349(18) . ?
C32 C33 1.408(16) . ?
C33 C34 1.374(17) . ?
C34 C35 1.398(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.358(18) . ?
C35 H35 0.9500 . ?
C36 C37 1.407(19) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.389(18) . ?
C38 C43 1.401(17) . ?
C39 C40 1.388(18) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(19) . ?
C40 H40 0.9500 . ?
C41 C42 1.35(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(18) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C49 1.395(18) . ?
C44 C45 1.417(17) . ?
C45 C46 1.348(18) . ?
C45 H45 0.9500 . ?
C46 C47 1.38(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.34(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.389(19) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.380(17) . ?
C50 C51 1.392(18) . ?
C51 C52 1.370(18) . ?
C51 H51 0.9500 . ?
C52 C53 1.34(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.38(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.399(18) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C61 1.377(17) . ?
C56 C57 1.395(18) . ?
C57 C58 1.400(18) . ?
C57 H57 0.9500 . ?
C58 C59 1.408(19) . ?
C58 H58 0.9500 . ?
C59 C60 1.396(18) . ?
C59 H59 0.9500 . ?
C60 C61 1.384(17) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 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
C8 Ir1 C20 81.6(5) . . ?
C8 Ir1 N13 87.5(5) . . ?
C20 Ir1 N13 80.1(5) . . ?
C8 Ir1 N1 79.2(5) . . ?
C20 Ir1 N1 90.8(4) . . ?
N13 Ir1 N1 164.9(4) . . ?
C8 Ir1 P1 91.2(3) . . ?
C20 Ir1 P1 172.7(3) . . ?
N13 Ir1 P1 98.5(3) . . ?
N1 Ir1 P1 88.9(3) . . ?
C8 Ir1 P2 169.1(3) . . ?
C20 Ir1 P2 87.7(3) . . ?
N13 Ir1 P2 93.1(3) . . ?
N1 Ir1 P2 98.6(3) . . ?
P1 Ir1 P2 99.53(12) . . ?
C38 P1 C44 102.7(7) . . ?
C38 P1 C25 101.9(6) . . ?
C44 P1 C25 98.0(6) . . ?
C38 P1 Ir1 111.0(4) . . ?
C44 P1 Ir1 122.8(5) . . ?
C25 P1 Ir1 117.5(4) . . ?
C56 P2 C50 100.2(6) . . ?
C56 P2 C33 103.7(6) . . ?
C50 P2 C33 97.9(6) . . ?
C56 P2 Ir1 114.5(5) . . ?
C50 P2 Ir1 118.0(4) . . ?
C33 P2 Ir1 119.5(4) . . ?
F71 P71 F76 101.7(12) . . ?
F71 P71 F72 90.3(8) . . ?
F76 P71 F72 89.8(8) . . ?
F71 P71 F74 173.4(11) . . ?
F76 P71 F74 84.7(10) . . ?
F72 P71 F74 88.1(8) . . ?
F71 P71 F75 88.0(8) . . ?
F76 P71 F75 92.5(8) . . ?
F72 P71 F75 177.4(7) . . ?
F74 P71 F75 93.3(8) . . ?
F71 P71 F73 84.8(9) . . ?
F76 P71 F73 173.4(11) . . ?
F72 P71 F73 90.8(8) . . ?
F74 P71 F73 88.8(8) . . ?
F75 P71 F73 87.1(6) . . ?
C32 O31 C26 119.8(10) . . ?
C6 N1 C2 117.6(11) . . ?
C6 N1 Ir1 127.1(9) . . ?
C2 N1 Ir1 115.2(9) . . ?
C18 N13 C14 117.7(11) . . ?
C18 N13 Ir1 125.8(9) . . ?
C14 N13 Ir1 115.9(9) . . ?
N1 C2 C3 121.0(12) . . ?
N1 C2 C7 114.4(12) . . ?
C3 C2 C7 124.6(13) . . ?
C4 C3 C2 120.0(14) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.7(14) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 116.8(14) . . ?
C6 C5 H5 121.6 . . ?
C4 C5 H5 121.6 . . ?
N1 C6 C5 123.8(13) . . ?
N1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
C8 C7 C12 123.9(12) . . ?
C8 C7 C2 114.8(12) . . ?
C12 C7 C2 121.3(13) . . ?
C7 C8 C9 114.7(12) . . ?
C7 C8 Ir1 116.0(9) . . ?
C9 C8 Ir1 129.2(10) . . ?
C10 C9 C8 122.7(14) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 120.1(13) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.4(13) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C7 119.1(13) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
N13 C14 C15 119.5(12) . . ?
N13 C14 C19 115.0(11) . . ?
C15 C14 C19 125.3(12) . . ?
C16 C15 C14 120.9(14) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 118.0(14) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C18 C17 C16 120.2(15) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
N13 C18 C17 123.6(14) . . ?
N13 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
C24 C19 C14 123.8(12) . . ?
C24 C19 C20 120.7(13) . . ?
C14 C19 C20 115.1(11) . . ?
C21 C20 C19 116.2(12) . . ?
C21 C20 Ir1 129.9(10) . . ?
C19 C20 Ir1 113.7(9) . . ?
C20 C21 C22 124.0(14) . . ?
C20 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C21 C22 C23 118.3(15) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 121.8(13) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C19 118.8(13) . . ?
C23 C24 H24 120.6 . . ?
C19 C24 H24 120.6 . . ?
C26 C25 C30 119.4(11) . . ?
C26 C25 P1 118.3(9) . . ?
C30 C25 P1 122.1(10) . . ?
C25 C26 O31 120.3(11) . . ?
C25 C26 C27 122.2(12) . . ?
O31 C26 C27 117.5(12) . . ?
C28 C27 C26 118.7(13) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C29 C28 C27 119.9(12) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 122.0(12) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C25 117.7(12) . . ?
C29 C30 H30 121.2 . . ?
C25 C30 H30 121.2 . . ?
C37 C32 O31 125.0(12) . . ?
C37 C32 C33 122.6(14) . . ?
O31 C32 C33 112.2(12) . . ?
C34 C33 C32 116.9(12) . . ?
C34 C33 P2 124.7(10) . . ?
C32 C33 P2 118.2(11) . . ?
C33 C34 C35 120.8(13) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 121.1(14) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 118.8(14) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C32 C37 C36 119.7(13) . . ?
C32 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 C43 115.9(13) . . ?
C39 C38 P1 122.7(10) . . ?
C43 C38 P1 120.7(12) . . ?
C40 C39 C38 123.5(14) . . ?
C40 C39 H39 118.2 . . ?
C38 C39 H39 118.2 . . ?
C39 C40 C41 117.3(15) . . ?
C39 C40 H40 121.3 . . ?
C41 C40 H40 121.3 . . ?
C42 C41 C40 121.7(16) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C43 119.4(16) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C42 C43 C38 122.1(15) . . ?
C42 C43 H43 119.0 . . ?
C38 C43 H43 119.0 . . ?
C49 C44 C45 117.4(13) . . ?
C49 C44 P1 121.4(11) . . ?
C45 C44 P1 121.0(10) . . ?
C46 C45 C44 119.4(13) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C47 122.3(15) . . ?
C45 C46 H46 118.8 . . ?
C47 C46 H46 118.8 . . ?
C48 C47 C46 119.7(16) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C49 120.0(16) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C44 121.2(14) . . ?
C48 C49 H49 119.4 . . ?
C44 C49 H49 119.4 . . ?
C55 C50 C51 116.3(13) . . ?
C55 C50 P2 122.9(11) . . ?
C51 C50 P2 120.4(10) . . ?
C52 C51 C50 122.1(14) . . ?
C52 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
C53 C52 C51 120.9(16) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 119.6(15) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C53 C54 C55 119.4(15) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C50 C55 C54 121.6(14) . . ?
C50 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C61 C56 C57 116.6(13) . . ?
C61 C56 P2 123.9(11) . . ?
C57 C56 P2 119.5(11) . . ?
C56 C57 C58 121.6(13) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C57 C58 C59 120.0(14) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C60 C59 C58 118.7(14) . . ?
C60 C59 H59 120.7 . . ?
C58 C59 H59 120.7 . . ?
C61 C60 C59 119.1(14) . . ?
C61 C60 H60 120.5 . . ?
C59 C60 H60 120.5 . . ?
C56 C61 C60 124.0(14) . . ?
C56 C61 H61 118.0 . . ?
C60 C61 H61 118.0 . . ?
Cl81 C81 Cl82 110.4(10) . . ?
Cl81 C81 H81A 109.6 . . ?
Cl82 C81 H81A 109.6 . . ?
Cl81 C81 H81B 109.6 . . ?
Cl82 C81 H81B 109.6 . . ?
H81A C81 H81B 108.1 . . ?

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
C6 N1 C2 C3 -0.9(17) . . . . ?
Ir1 N1 C2 C3 177.8(9) . . . . ?
C6 N1 C2 C7 179.0(10) . . . . ?
Ir1 N1 C2 C7 -2.3(13) . . . . ?
N1 C2 C3 C4 -2.1(18) . . . . ?
C7 C2 C3 C4 178.0(12) . . . . ?
C2 C3 C4 C5 3.6(19) . . . . ?
C3 C4 C5 C6 -2.2(19) . . . . ?
C2 N1 C6 C5 2.3(18) . . . . ?
Ir1 N1 C6 C5 -176.2(9) . . . . ?
C4 C5 C6 N1 -0.8(19) . . . . ?
N1 C2 C7 C8 6.0(15) . . . . ?
C3 C2 C7 C8 -174.1(11) . . . . ?
N1 C2 C7 C12 -175.3(11) . . . . ?
C3 C2 C7 C12 4.6(18) . . . . ?
C12 C7 C8 C9 -1.9(18) . . . . ?
C2 C7 C8 C9 176.7(10) . . . . ?
C12 C7 C8 Ir1 174.4(10) . . . . ?
C2 C7 C8 Ir1 -7.0(13) . . . . ?
C7 C8 C9 C10 2.2(18) . . . . ?
Ir1 C8 C9 C10 -173.6(10) . . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C10 C11 C12 C7 -1(2) . . . . ?
C8 C7 C12 C11 1(2) . . . . ?
C2 C7 C12 C11 -177.3(12) . . . . ?
C18 N13 C14 C15 -3.7(18) . . . . ?
Ir1 N13 C14 C15 -175.6(10) . . . . ?
C18 N13 C14 C19 171.3(12) . . . . ?
Ir1 N13 C14 C19 -0.6(15) . . . . ?
N13 C14 C15 C16 3(2) . . . . ?
C19 C14 C15 C16 -171.9(14) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C14 N13 C18 C17 4(2) . . . . ?
Ir1 N13 C18 C17 174.7(10) . . . . ?
C16 C17 C18 N13 -2(2) . . . . ?
N13 C14 C19 C24 -175.0(12) . . . . ?
C15 C14 C19 C24 0(2) . . . . ?
N13 C14 C19 C20 -2.5(17) . . . . ?
C15 C14 C19 C20 172.1(13) . . . . ?
C24 C19 C20 C21 2.5(19) . . . . ?
C14 C19 C20 C21 -170.3(12) . . . . ?
C24 C19 C20 Ir1 177.2(10) . . . . ?
C14 C19 C20 Ir1 4.4(15) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
Ir1 C20 C21 C22 -174.2(10) . . . . ?
C20 C21 C22 C23 -3(2) . . . . ?
C21 C22 C23 C24 5(2) . . . . ?
C22 C23 C24 C19 -3(2) . . . . ?
C14 C19 C24 C23 171.2(13) . . . . ?
C20 C19 C24 C23 -1(2) . . . . ?
C38 P1 C25 C26 -172.3(11) . . . . ?
C44 P1 C25 C26 82.8(11) . . . . ?
Ir1 P1 C25 C26 -50.8(12) . . . . ?
C38 P1 C25 C30 11.9(13) . . . . ?
C44 P1 C25 C30 -92.9(12) . . . . ?
Ir1 P1 C25 C30 133.4(10) . . . . ?
C30 C25 C26 O31 179.9(11) . . . . ?
P1 C25 C26 O31 4.0(17) . . . . ?
C30 C25 C26 C27 -2(2) . . . . ?
P1 C25 C26 C27 -178.3(10) . . . . ?
C32 O31 C26 C25 -91.2(15) . . . . ?
C32 O31 C26 C27 90.9(14) . . . . ?
C25 C26 C27 C28 2(2) . . . . ?
O31 C26 C27 C28 179.5(12) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
C28 C29 C30 C25 -2(2) . . . . ?
C26 C25 C30 C29 2.5(19) . . . . ?
P1 C25 C30 C29 178.2(10) . . . . ?
C26 O31 C32 C37 -28.6(18) . . . . ?
C26 O31 C32 C33 155.8(11) . . . . ?
C37 C32 C33 C34 -2.8(19) . . . . ?
O31 C32 C33 C34 172.9(11) . . . . ?
C37 C32 C33 P2 172.8(11) . . . . ?
O31 C32 C33 P2 -11.6(14) . . . . ?
C56 P2 C33 C34 -99.5(12) . . . . ?
C50 P2 C33 C34 3.1(13) . . . . ?
Ir1 P2 C33 C34 131.6(10) . . . . ?
C56 P2 C33 C32 85.3(11) . . . . ?
C50 P2 C33 C32 -172.1(10) . . . . ?
Ir1 P2 C33 C32 -43.6(11) . . . . ?
C32 C33 C34 C35 3.6(19) . . . . ?
P2 C33 C34 C35 -171.6(10) . . . . ?
C33 C34 C35 C36 -1(2) . . . . ?
C34 C35 C36 C37 -2(2) . . . . ?
O31 C32 C37 C36 -175.6(12) . . . . ?
C33 C32 C37 C36 0(2) . . . . ?
C35 C36 C37 C32 3(2) . . . . ?
C44 P1 C38 C39 156.5(11) . . . . ?
C25 P1 C38 C39 55.4(12) . . . . ?
Ir1 P1 C38 C39 -70.5(11) . . . . ?
C44 P1 C38 C43 -33.5(11) . . . . ?
C25 P1 C38 C43 -134.7(10) . . . . ?
Ir1 P1 C38 C43 99.4(10) . . . . ?
C43 C38 C39 C40 -0.5(19) . . . . ?
P1 C38 C39 C40 169.9(10) . . . . ?
C38 C39 C40 C41 2(2) . . . . ?
C39 C40 C41 C42 -3(2) . . . . ?
C40 C41 C42 C43 1(2) . . . . ?
C41 C42 C43 C38 1(2) . . . . ?
C39 C38 C43 C42 -1.5(18) . . . . ?
P1 C38 C43 C42 -172.1(10) . . . . ?
C38 P1 C44 C49 131.8(11) . . . . ?
C25 P1 C44 C49 -124.0(11) . . . . ?
Ir1 P1 C44 C49 6.2(13) . . . . ?
C38 P1 C44 C45 -53.9(12) . . . . ?
C25 P1 C44 C45 50.3(12) . . . . ?
Ir1 P1 C44 C45 -179.5(9) . . . . ?
C49 C44 C45 C46 0.3(19) . . . . ?
P1 C44 C45 C46 -174.3(10) . . . . ?
C44 C45 C46 C47 -2(2) . . . . ?
C45 C46 C47 C48 3(2) . . . . ?
C46 C47 C48 C49 -2(2) . . . . ?
C47 C48 C49 C44 0(2) . . . . ?
C45 C44 C49 C48 1(2) . . . . ?
P1 C44 C49 C48 175.3(11) . . . . ?
C56 P2 C50 C55 15.5(13) . . . . ?
C33 P2 C50 C55 -90.1(12) . . . . ?
Ir1 P2 C50 C55 140.3(10) . . . . ?
C56 P2 C50 C51 -171.5(11) . . . . ?
C33 P2 C50 C51 83.0(12) . . . . ?
Ir1 P2 C50 C51 -46.6(13) . . . . ?
C55 C50 C51 C52 3(2) . . . . ?
P2 C50 C51 C52 -170.1(12) . . . . ?
C50 C51 C52 C53 -3(2) . . . . ?
C51 C52 C53 C54 0(3) . . . . ?
C52 C53 C54 C55 2(2) . . . . ?
C51 C50 C55 C54 -1(2) . . . . ?
P2 C50 C55 C54 172.1(11) . . . . ?
C53 C54 C55 C50 -1(2) . . . . ?
C50 P2 C56 C61 -115.2(12) . . . . ?
C33 P2 C56 C61 -14.3(13) . . . . ?
Ir1 P2 C56 C61 117.6(11) . . . . ?
C50 P2 C56 C57 66.0(12) . . . . ?
C33 P2 C56 C57 166.8(11) . . . . ?
Ir1 P2 C56 C57 -61.3(12) . . . . ?
C61 C56 C57 C58 1.9(19) . . . . ?
P2 C56 C57 C58 -179.1(10) . . . . ?
C56 C57 C58 C59 -3(2) . . . . ?
C57 C58 C59 C60 3(2) . . . . ?
C58 C59 C60 C61 -3(2) . . . . ?
C57 C56 C61 C60 -1(2) . . . . ?
P2 C56 C61 C60 179.7(10) . . . . ?
C59 C60 C61 C56 2(2) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/hexane'
####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 1423253'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-04-27
_audit_creation_method           'by CrystalStructure 4.1'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C146 H118 Cl4 F18 Ir3 N6 P9'
_chemical_formula_moiety         '3(C48 H38 Ir N2 P2), 3(F6 P), 2(C H2 Cl2)'
_chemical_formula_weight         3295.79
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        I2/a
_space_group_name_Hall           '-I 2ya'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
#------------------------------------------------------------------------------
_cell_length_a                   26.593(3)
_cell_length_b                   9.8215(8)
_cell_length_c                   51.956(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.377(5)
_cell_angle_gamma                90.0000
_cell_volume                     13145(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18225
_cell_measurement_theta_min      1.60
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6528.00
_exptl_absorpt_coefficient_mu    3.310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_T_max  0.967

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 11.628
_diffrn_reflns_number            77362
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_theta_max         25.408
_diffrn_reflns_theta_min         1.581
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_limit_l_max       62
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             12067
_reflns_number_gt                10580
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0854
_refine_ls_number_restraints     24
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12067
_refine_ls_number_parameters     871
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0407P)²+76.3298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.004
_refine_diff_density_max         1.23
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.55561(2) 0.49227(2) 0.68745(2) 0.02448(6) Uani 1 1 d . . . . .
Ir51 Ir 0.2500 0.29966(3) 0.5000 0.03789(8) Uani 1 2 d S T P E .
Cl11 Cl 0.6053(2) 0.3004(4) 0.56677(8) 0.1926(18) Uani 1 1 d . . . . .
Cl12 Cl 0.58555(19) 0.0390(4) 0.58411(10) 0.1084(18) Uani 0.570(6) 1 d . . P A
1
Cl2A Cl 0.6728(4) 0.1833(11) 0.54436(16) 0.198(5) Uani 0.430(6) 1 d . . P A 2
P1 P 0.64006(4) 0.40845(11) 0.68962(2) 0.0296(2) Uani 1 1 d . . . . .
P2 P 0.53507(4) 0.39960(11) 0.64420(2) 0.0299(2) Uani 1 1 d . . . . .
P51 P 0.29765(6) 0.47817(13) 0.52500(3) 0.0447(3) Uani 1 1 d . . . . .
P81 P 0.75839(7) 0.04981(16) 0.64534(3) 0.0591(4) Uani 1 1 d . . . . .
P91 P 0.5000 0.0000 0.5000 0.434(11) Uani 1 2 d DS U P . .
F81 F 0.7616(3) -0.1040(4) 0.63854(10) 0.139(2) Uani 1 1 d . . . . .
F82 F 0.7126(4) 0.0755(6) 0.62194(16) 0.230(5) Uani 1 1 d . . . . .
F83 F 0.7220(2) 0.0136(5) 0.66365(14) 0.123(2) Uani 1 1 d . . . . .
F84 F 0.75654(14) 0.2055(4) 0.65293(9) 0.0812(12) Uani 1 1 d . . . . .
F85 F 0.80661(19) 0.0255(5) 0.66958(13) 0.1167(19) Uani 1 1 d . . . . .
F86 F 0.7972(3) 0.0902(6) 0.62860(15) 0.177(4) Uani 1 1 d . . . . .
F91 F 0.5331(9) -0.1241(17) 0.5171(5) 0.565(14) Uani 1 1 d D U . B -1
F92 F 0.4917(10) 0.030(3) 0.5305(4) 0.541(14) Uani 1 1 d D U . C -1
F93 F 0.5483(8) 0.0915(17) 0.5107(4) 0.488(12) Uani 1 1 d D U . D -1
N1 N 0.55817(14) 0.6830(3) 0.67059(7) 0.0293(8) Uani 1 1 d . . . . .
N13 N 0.54720(13) 0.3209(3) 0.70924(7) 0.0261(7) Uani 1 1 d . . . . .
N51 N 0.2149(3) 0.2804(6) 0.53125(14) 0.052(2) Uani 0.671(7) 1 d . . P E 1
N51A N 0.1845(5) 0.2766(11) 0.5147(2) 0.030(3) Uiso 0.329(7) 1 d . . P E 2
C2 C 0.51297(17) 0.7553(4) 0.66508(8) 0.0315(10) Uani 1 1 d . . . . .
C3 C 0.5109(2) 0.8833(5) 0.65319(10) 0.0432(12) Uani 1 1 d . . . . .
H3 H 0.4793 0.9330 0.6491 0.052 Uiso 1 1 calc R U . . .
C4 C 0.5542(2) 0.9380(5) 0.64733(10) 0.0451(12) Uani 1 1 d . . . . .
H4 H 0.5526 1.0251 0.6392 0.054 Uiso 1 1 calc R U . . .
C5 C 0.5998(2) 0.8658(5) 0.65328(10) 0.0434(12) Uani 1 1 d . . . . .
H5 H 0.6304 0.9024 0.6497 0.052 Uiso 1 1 calc R U . . .
C6 C 0.60006(18) 0.7387(5) 0.66462(9) 0.0357(10) Uani 1 1 d . . . . .
H6 H 0.6315 0.6880 0.6684 0.043 Uiso 1 1 calc R U . . .
C7 C 0.47002(17) 0.6881(5) 0.67269(9) 0.0324(10) Uani 1 1 d . . . . .
C8 C 0.48110(16) 0.5592(4) 0.68465(8) 0.0285(9) Uani 1 1 d . . . . .
C9 C 0.44120(18) 0.4933(5) 0.69321(9) 0.0340(10) Uani 1 1 d . . . . .
H9 H 0.4477 0.4076 0.7019 0.041 Uiso 1 1 calc R U . . .
C10 C 0.39250(18) 0.5520(6) 0.68912(10) 0.0412(11) Uani 1 1 d . . . . .
H10 H 0.3660 0.5050 0.6948 0.049 Uiso 1 1 calc R U . . .
C11 C 0.38168(19) 0.6770(6) 0.67697(10) 0.0445(12) Uani 1 1 d . . . . .
H11 H 0.3480 0.7154 0.6743 0.053 Uiso 1 1 calc R U . . .
C12 C 0.42008(19) 0.7462(5) 0.66872(10) 0.0410(11) Uani 1 1 d . . . . .
H12 H 0.4129 0.8326 0.6604 0.049 Uiso 1 1 calc R U . . .
C14 C 0.55538(15) 0.3401(4) 0.73605(8) 0.0284(9) Uani 1 1 d . . . . .
C15 C 0.54997(17) 0.2304(5) 0.75225(9) 0.0355(10) Uani 1 1 d . . . . .
H15 H 0.5539 0.2443 0.7707 0.043 Uiso 1 1 calc R U . . .
C16 C 0.53905(17) 0.1024(5) 0.74167(9) 0.0361(10) Uani 1 1 d . . . . .
H16 H 0.5356 0.0278 0.7527 0.043 Uiso 1 1 calc R U . . .
C17 C 0.53314(17) 0.0837(5) 0.71467(10) 0.0367(11) Uani 1 1 d . . . . .
H17 H 0.5260 -0.0042 0.7070 0.044 Uiso 1 1 calc R U . . .
C18 C 0.53773(16) 0.1939(4) 0.69919(9) 0.0307(9) Uani 1 1 d . . . . .
H18 H 0.5341 0.1804 0.6807 0.037 Uiso 1 1 calc R U . . .
C19 C 0.57086(16) 0.4770(4) 0.74514(9) 0.0292(9) Uani 1 1 d . . . . .
C20 C 0.57415(15) 0.5716(4) 0.72531(8) 0.0275(9) Uani 1 1 d . . . . .
C21 C 0.58858(17) 0.7052(5) 0.73330(10) 0.0357(10) Uani 1 1 d . . . . .
H21 H 0.5899 0.7722 0.7203 0.043 Uiso 1 1 calc R U . . .
C22 C 0.60105(18) 0.7413(5) 0.76006(10) 0.0408(11) Uani 1 1 d . . . . .
H22 H 0.6107 0.8325 0.7651 0.049 Uiso 1 1 calc R U . . .
C23 C 0.59944(19) 0.6452(5) 0.77937(10) 0.0414(12) Uani 1 1 d . . . . .
H23 H 0.6089 0.6703 0.7976 0.050 Uiso 1 1 calc R U . . .
C24 C 0.58420(18) 0.5137(5) 0.77231(9) 0.0366(11) Uani 1 1 d . . . . .
H24 H 0.5826 0.4482 0.7856 0.044 Uiso 1 1 calc R U . . .
C25 C 0.63670(19) 0.3145(5) 0.65912(10) 0.0386(11) Uani 1 1 d . . . . .
H25 H 0.6662 0.2658 0.6569 0.046 Uiso 1 1 calc R U . . .
C26 C 0.59300(19) 0.3136(5) 0.63980(10) 0.0374(11) Uani 1 1 d . . . . .
H26 H 0.5921 0.2676 0.6236 0.045 Uiso 1 1 calc R U . . .
C27 C 0.69420(17) 0.5255(4) 0.69171(9) 0.0320(10) Uani 1 1 d . . . . .
C28 C 0.70346(18) 0.6247(5) 0.71157(10) 0.0397(11) Uani 1 1 d . . . . .
H28 H 0.6838 0.6250 0.7245 0.048 Uiso 1 1 calc R U . . .
C29 C 0.7413(2) 0.7228(6) 0.71245(12) 0.0494(13) Uani 1 1 d . . . . .
H29 H 0.7480 0.7889 0.7262 0.059 Uiso 1 1 calc R U . . .
C30 C 0.7692(2) 0.7247(6) 0.69337(12) 0.0513(14) Uani 1 1 d . . . . .
H30 H 0.7946 0.7933 0.6938 0.062 Uiso 1 1 calc R U . . .
C31 C 0.7603(2) 0.6278(6) 0.67382(12) 0.0533(14) Uani 1 1 d . . . . .
H31 H 0.7796 0.6295 0.6607 0.064 Uiso 1 1 calc R U . . .
C32 C 0.72340(19) 0.5269(5) 0.67309(11) 0.0426(12) Uani 1 1 d . . . . .
H32 H 0.7182 0.4586 0.6597 0.051 Uiso 1 1 calc R U . . .
C33 C 0.66439(17) 0.2855(5) 0.71630(10) 0.0388(11) Uani 1 1 d . . . . .
C34 C 0.67978(17) 0.3308(6) 0.74255(10) 0.0455(13) Uani 1 1 d . . . . .
H34 H 0.6810 0.4257 0.7462 0.055 Uiso 1 1 calc R U . . .
C35 C 0.6934(2) 0.2388(7) 0.76345(13) 0.0608(17) Uani 1 1 d . . . . .
H35 H 0.7037 0.2710 0.7812 0.073 Uiso 1 1 calc R U . . .
C36 C 0.6919(2) 0.1027(8) 0.75846(16) 0.070(2) Uani 1 1 d . . . . .
H36 H 0.7010 0.0399 0.7728 0.085 Uiso 1 1 calc R U . . .
C37 C 0.6774(2) 0.0560(7) 0.73288(18) 0.072(2) Uani 1 1 d . . . . .
H37 H 0.6767 -0.0393 0.7296 0.086 Uiso 1 1 calc R U . . .
C38 C 0.6636(2) 0.1473(5) 0.71120(14) 0.0548(15) Uani 1 1 d . . . . .
H38 H 0.6538 0.1142 0.6935 0.066 Uiso 1 1 calc R U . . .
C39 C 0.5183(2) 0.5251(5) 0.61774(9) 0.0401(12) Uani 1 1 d . . . . .
C40 C 0.5552(3) 0.5878(6) 0.60723(11) 0.0582(15) Uani 1 1 d . . . . .
H40 H 0.5904 0.5593 0.6124 0.070 Uiso 1 1 calc R U . . .
C41 C 0.5403(4) 0.6938(7) 0.58880(13) 0.079(2) Uani 1 1 d . . . . .
H41 H 0.5655 0.7370 0.5814 0.095 Uiso 1 1 calc R U . . .
C42 C 0.4894(4) 0.7354(7) 0.58136(13) 0.084(3) Uani 1 1 d . . . . .
H42 H 0.4797 0.8079 0.5690 0.101 Uiso 1 1 calc R U . . .
C43 C 0.4529(3) 0.6729(7) 0.59163(13) 0.075(2) Uani 1 1 d . . . . .
H43 H 0.4177 0.7021 0.5864 0.090 Uiso 1 1 calc R U . . .
C44 C 0.4668(2) 0.5672(6) 0.60962(11) 0.0551(15) Uani 1 1 d . . . . .
H44 H 0.4411 0.5231 0.6165 0.066 Uiso 1 1 calc R U . . .
C45 C 0.48336(18) 0.2742(5) 0.63214(9) 0.0354(10) Uani 1 1 d . . . . .
C46 C 0.44654(18) 0.2473(5) 0.64635(10) 0.0406(11) Uani 1 1 d . . . . .
H46 H 0.4492 0.2905 0.6630 0.049 Uiso 1 1 calc R U . . .
C47 C 0.4057(2) 0.1575(6) 0.63635(12) 0.0512(14) Uani 1 1 d . . . . .
H47 H 0.3806 0.1399 0.6461 0.061 Uiso 1 1 calc R U . . .
C48 C 0.4018(2) 0.0946(6) 0.61228(12) 0.0551(15) Uani 1 1 d . . . . .
H48 H 0.3742 0.0329 0.6055 0.066 Uiso 1 1 calc R U . . .
C49 C 0.4379(2) 0.1208(6) 0.59797(11) 0.0548(15) Uani 1 1 d . . . . .
H49 H 0.4349 0.0771 0.5813 0.066 Uiso 1 1 calc R U . . .
C50 C 0.4788(2) 0.2103(5) 0.60755(10) 0.0469(13) Uani 1 1 d . . . . .
H50 H 0.5035 0.2280 0.5975 0.056 Uiso 1 1 calc R U . . .
C52 C 0.2354(4) 0.1807(9) 0.54923(18) 0.065(3) Uani 0.671(7) 1 d . . P E 1
C53 C 0.2157(5) 0.1640(12) 0.5718(2) 0.084(4) Uani 0.671(7) 1 d . . P E 1
H53 H 0.2298 0.0952 0.5844 0.101 Uiso 0.671(7) 1 calc R U P E 1
C54 C 0.1762(5) 0.2454(14) 0.5761(2) 0.092(4) Uani 0.671(7) 1 d . . P E 1
H54 H 0.1635 0.2350 0.5915 0.110 Uiso 0.671(7) 1 calc R U P E 1
C55 C 0.1556(5) 0.3439(12) 0.5569(2) 0.082(3) Uani 0.671(7) 1 d . . P E 1
H55 H 0.1280 0.4006 0.5591 0.098 Uiso 0.671(7) 1 calc R U P E 1
C52A C 0.1508(5) 0.1763(14) 0.5039(3) 0.035(3) Uiso 0.329(7) 1 d . . P E 2
C53A C 0.1063(7) 0.1551(19) 0.5115(3) 0.055(5) Uiso 0.329(7) 1 d . . P E 2
H53A H 0.0839 0.0817 0.5044 0.066 Uiso 0.329(7) 1 calc R U P E 2
C54A C 0.0938(8) 0.247(2) 0.5309(4) 0.059(5) Uiso 0.329(7) 1 d . . P E 2
H54A H 0.0623 0.2364 0.5362 0.071 Uiso 0.329(7) 1 calc R U P E 2
C55A C 0.1261(8) 0.345(2) 0.5409(4) 0.055(5) Uiso 0.329(7) 1 d . . P E 2
H55A H 0.1165 0.4090 0.5527 0.066 Uiso 0.329(7) 1 calc R U P E 2
C56 C 0.1750(3) 0.3592(6) 0.53485(12) 0.0591(15) Uani 1 1 d . . . . .
H56 H 0.1604 0.4259 0.5219 0.071 Uiso 0.671(7) 1 calc R U P E 1
H56A H 0.2003 0.4220 0.5441 0.071 Uiso 0.329(7) 1 calc R U P E 2
C57 C 0.2752(3) 0.0893(7) 0.54321(12) 0.0626(16) Uani 0.671(7) 1 d . . P E 1
C57A C 0.2752(3) 0.0893(7) 0.54321(12) 0.0626(16) Uani 0.329(7) 1 d . . P E 2
H57A H 0.2469 0.1297 0.5485 0.075 Uiso 0.329(7) 1 calc R U P E 2
C58 C 0.2910(2) 0.1428(5) 0.52193(11) 0.0490(14) Uani 1 1 d . . . . .
C59 C 0.3336(2) 0.0840(6) 0.51546(13) 0.0608(16) Uani 0.671(7) 1 d . . P E 1
H59 H 0.3458 0.1204 0.5011 0.073 Uiso 0.671(7) 1 calc R U P E 1
C59A C 0.3336(2) 0.0840(6) 0.51546(13) 0.0608(16) Uani 0.329(7) 1 d . . P E 2
C60 C 0.3591(3) -0.0273(6) 0.52953(15) 0.0668(19) Uani 1 1 d . . . . .
H60 H 0.3882 -0.0664 0.5248 0.080 Uiso 1 1 calc R U . E 1
C61 C 0.3424(3) -0.0792(6) 0.54984(15) 0.075(2) Uani 1 1 d . . . . .
H61 H 0.3598 -0.1551 0.5594 0.090 Uiso 1 1 calc R U . . .
C62 C 0.3003(3) -0.0232(7) 0.55692(14) 0.074(2) Uani 1 1 d . . . . .
H62 H 0.2883 -0.0613 0.5711 0.089 Uiso 1 1 calc R U . E 1
C63 C 0.2700(2) 0.6372(5) 0.51033(10) 0.0514(14) Uani 1 1 d . . . . .
H63 H 0.2845 0.7211 0.5177 0.062 Uiso 1 1 calc R U . . .
C64 C 0.2962(2) 0.4997(5) 0.55980(11) 0.0464(13) Uani 1 1 d . . . . .
C65 C 0.3204(5) 0.4144(11) 0.57863(14) 0.147(5) Uani 1 1 d . . . . .
H65 H 0.3379 0.3375 0.5739 0.176 Uiso 1 1 calc R U . . .
C66 C 0.3208(5) 0.4350(12) 0.60513(15) 0.140(5) Uani 1 1 d . . . . .
H66 H 0.3384 0.3720 0.6182 0.168 Uiso 1 1 calc R U . . .
C67 C 0.2972(3) 0.5402(9) 0.61245(15) 0.089(2) Uani 1 1 d . . . . .
H67 H 0.2995 0.5579 0.6307 0.106 Uiso 1 1 calc R U . . .
C68 C 0.2691(5) 0.6241(9) 0.59287(19) 0.133(4) Uani 1 1 d . . . . .
H68 H 0.2482 0.6947 0.5972 0.160 Uiso 1 1 calc R U . . .
C69 C 0.2715(5) 0.6046(9) 0.56709(17) 0.129(4) Uani 1 1 d . . . . .
H69 H 0.2549 0.6684 0.5540 0.154 Uiso 1 1 calc R U . . .
C70 C 0.3668(2) 0.4914(6) 0.52653(11) 0.0512(14) Uani 1 1 d . . . . .
C71 C 0.3997(2) 0.3864(7) 0.53725(16) 0.077(2) Uani 1 1 d . . . . .
H71 H 0.3859 0.3092 0.5441 0.092 Uiso 1 1 calc R U . . .
C72 C 0.4523(3) 0.3895(9) 0.53834(17) 0.089(2) Uani 1 1 d . . . . .
H72 H 0.4743 0.3162 0.5460 0.107 Uiso 1 1 calc R U . . .
C73 C 0.4720(3) 0.5007(9) 0.52817(15) 0.082(2) Uani 1 1 d . . . . .
H73 H 0.5081 0.5061 0.5292 0.098 Uiso 1 1 calc R U . . .
C74 C 0.4398(3) 0.6034(9) 0.51662(15) 0.084(2) Uani 1 1 d . . . . .
H74 H 0.4536 0.6779 0.5090 0.101 Uiso 1 1 calc R U . . .
C75 C 0.3872(3) 0.6014(7) 0.51582(13) 0.0700(18) Uani 1 1 d . . . . .
H75 H 0.3654 0.6748 0.5080 0.084 Uiso 1 1 calc R U . . .
C101 C 0.6215(6) 0.1267(13) 0.5647(3) 0.175(6) Uani 1 1 d . . . . .
H10A H 0.6593 0.1123 0.5718 0.210 Uiso 0.570(6) 1 calc R U P A 1
H10B H 0.6116 0.0949 0.5460 0.210 Uiso 0.570(6) 1 calc R U P A 1
H10C H 0.5927 0.0703 0.5543 0.210 Uiso 0.430(6) 1 calc R U P A 2
H10D H 0.6375 0.0842 0.5820 0.210 Uiso 0.430(6) 1 calc R U P A 2


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C8 2.058(4) . ?
Ir1 C20 2.059(4) . ?
Ir1 N13 2.072(3) . ?
Ir1 N1 2.076(3) . ?
Ir1 P2 2.3593(11) . ?
Ir1 P1 2.3680(11) . ?
Ir51 C58 2.060(5) 2_556 ?
Ir51 C58 2.060(5) . ?
Ir51 N51 2.072(7) 2_556 ?
Ir51 N51 2.072(7) . ?
Ir51 N51A 2.079(11) 2_556 ?
Ir51 N51A 2.080(11) . ?
Ir51 P51 2.3558(13) . ?
Ir51 P51 2.3558(13) 2_556 ?
Cl11 C101 1.771(12) . ?
Cl12 C101 1.777(15) . ?
Cl2A C101 1.998(17) . ?
P1 C25 1.817(5) . ?
P1 C27 1.825(5) . ?
P1 C33 1.831(5) . ?
P2 C39 1.818(5) . ?
P2 C26 1.820(5) . ?
P2 C45 1.837(5) . ?
P51 C63 1.812(5) . ?
P51 C70 1.824(7) . ?
P51 C64 1.830(6) . ?
P81 F82 1.513(6) . ?
P81 F83 1.556(5) . ?
P81 F86 1.558(6) . ?
P81 F81 1.559(4) . ?
P81 F85 1.577(5) . ?
P81 F84 1.583(4) . ?
P91 F93 1.554(12) . ?
P91 F91 1.631(16) . ?
P91 F92 1.681(14) . ?
N1 C6 1.345(6) . ?
N1 C2 1.364(5) . ?
N13 C18 1.352(5) . ?
N13 C14 1.369(5) . ?
N51 C56 1.362(9) . ?
N51 C52 1.370(11) . ?
N51A C52A 1.356(18) . ?
N51A C56 1.397(13) . ?
C2 C3 1.396(6) . ?
C2 C7 1.456(7) . ?
C3 C4 1.371(8) . ?
C4 C5 1.372(7) . ?
C5 C6 1.379(6) . ?
C7 C8 1.409(6) . ?
C7 C12 1.412(6) . ?
C8 C9 1.406(6) . ?
C9 C10 1.385(7) . ?
C10 C11 1.378(8) . ?
C11 C12 1.381(7) . ?
C14 C15 1.397(6) . ?
C14 C19 1.450(6) . ?
C15 C16 1.374(7) . ?
C16 C17 1.384(7) . ?
C17 C18 1.372(6) . ?
C19 C20 1.406(6) . ?
C19 C24 1.414(7) . ?
C20 C21 1.401(6) . ?
C21 C22 1.392(7) . ?
C22 C23 1.386(7) . ?
C23 C24 1.376(7) . ?
C25 C26 1.334(7) . ?
C27 C32 1.383(7) . ?
C27 C28 1.396(7) . ?
C28 C29 1.386(7) . ?
C29 C30 1.377(8) . ?
C30 C31 1.369(8) . ?
C31 C32 1.388(7) . ?
C33 C38 1.382(8) . ?
C33 C34 1.397(8) . ?
C34 C35 1.390(7) . ?
C35 C36 1.361(10) . ?
C36 C37 1.368(11) . ?
C37 C38 1.415(9) . ?
C39 C40 1.381(8) . ?
C39 C44 1.391(8) . ?
C40 C41 1.404(9) . ?
C41 C42 1.374(11) . ?
C42 C43 1.366(11) . ?
C43 C44 1.385(8) . ?
C45 C46 1.390(7) . ?
C45 C50 1.401(7) . ?
C46 C47 1.396(7) . ?
C47 C48 1.376(8) . ?
C48 C49 1.377(9) . ?
C49 C50 1.390(8) . ?
C52 C53 1.408(15) . ?
C52 C57 1.479(13) . ?
C53 C54 1.380(18) . ?
C54 C55 1.401(16) . ?
C55 C56 1.376(12) . ?
C52A C53A 1.35(2) . ?
C52A C59A 1.488(15) 2_556 ?
C53A C54A 1.45(3) . ?
C54A C55A 1.31(3) . ?
C55A C56 1.42(2) . ?
C57 C58 1.381(9) . ?
C57 C62 1.392(9) . ?
C57A C58 1.381(9) . ?
C57A C62 1.392(9) . ?
C58 C59A 1.386(9) . ?
C58 C59 1.386(9) . ?
C59 C60 1.394(8) . ?
C59A C60 1.394(8) . ?
C59A C52A 1.488(15) 2_556 ?
C60 C61 1.343(11) . ?
C61 C62 1.379(11) . ?
C63 C63 1.309(10) 2_556 ?
C64 C69 1.327(10) . ?
C64 C65 1.327(9) . ?
C65 C66 1.389(11) . ?
C66 C67 1.313(11) . ?
C67 C68 1.377(12) . ?
C68 C69 1.370(11) . ?
C70 C71 1.378(9) . ?
C70 C75 1.386(9) . ?
C71 C72 1.387(10) . ?
C72 C73 1.372(11) . ?
C73 C74 1.361(11) . ?
C74 C75 1.390(10) . ?

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
C8 Ir1 C20 86.82(16) . . ?
C8 Ir1 N13 93.76(16) . . ?
C20 Ir1 N13 79.51(15) . . ?
C8 Ir1 N1 79.27(16) . . ?
C20 Ir1 N1 92.10(16) . . ?
N13 Ir1 N1 169.44(14) . . ?
C8 Ir1 P2 93.72(12) . . ?
C20 Ir1 P2 179.38(12) . . ?
N13 Ir1 P2 100.15(10) . . ?
N1 Ir1 P2 88.30(10) . . ?
C8 Ir1 P1 177.89(12) . . ?
C20 Ir1 P1 94.97(11) . . ?
N13 Ir1 P1 85.48(9) . . ?
N1 Ir1 P1 101.76(10) . . ?
P2 Ir1 P1 84.49(4) . . ?
C58 Ir51 C58 83.2(3) 2_556 . ?
C58 Ir51 N51 77.2(3) 2_556 2_556 ?
C58 Ir51 N51 94.9(3) . 2_556 ?
C58 Ir51 N51 94.9(3) 2_556 . ?
C58 Ir51 N51 77.2(3) . . ?
N51 Ir51 N51 169.5(4) 2_556 . ?
C58 Ir51 N51A 95.3(4) 2_556 2_556 ?
C58 Ir51 N51A 75.2(4) . 2_556 ?
C58 Ir51 N51A 75.2(4) 2_556 . ?
C58 Ir51 N51A 95.3(4) . . ?
N51A Ir51 N51A 167.5(6) 2_556 . ?
C58 Ir51 P51 179.43(18) 2_556 . ?
C58 Ir51 P51 96.51(14) . . ?
N51 Ir51 P51 102.4(2) 2_556 . ?
N51 Ir51 P51 85.48(19) . . ?
N51A Ir51 P51 84.1(3) 2_556 . ?
N51A Ir51 P51 105.3(3) . . ?
C58 Ir51 P51 96.51(14) 2_556 2_556 ?
C58 Ir51 P51 179.43(18) . 2_556 ?
N51 Ir51 P51 85.48(19) 2_556 2_556 ?
N51 Ir51 P51 102.4(2) . 2_556 ?
N51A Ir51 P51 105.3(3) 2_556 2_556 ?
N51A Ir51 P51 84.1(3) . 2_556 ?
P51 Ir51 P51 83.81(7) . 2_556 ?
C25 P1 C27 103.8(2) . . ?
C25 P1 C33 104.9(2) . . ?
C27 P1 C33 104.2(2) . . ?
C25 P1 Ir1 107.11(16) . . ?
C27 P1 Ir1 120.59(15) . . ?
C33 P1 Ir1 114.72(15) . . ?
C39 P2 C26 106.0(2) . . ?
C39 P2 C45 100.1(2) . . ?
C26 P2 C45 103.4(2) . . ?
C39 P2 Ir1 114.45(16) . . ?
C26 P2 Ir1 107.19(16) . . ?
C45 P2 Ir1 124.08(16) . . ?
C63 P51 C70 104.9(3) . . ?
C63 P51 C64 102.1(2) . . ?
C70 P51 C64 102.5(3) . . ?
C63 P51 Ir51 107.62(17) . . ?
C70 P51 Ir51 118.38(18) . . ?
C64 P51 Ir51 119.38(19) . . ?
F82 P81 F83 91.8(5) . . ?
F82 P81 F86 91.2(5) . . ?
F83 P81 F86 176.3(5) . . ?
F82 P81 F81 93.3(4) . . ?
F83 P81 F81 89.7(3) . . ?
F86 P81 F81 92.2(3) . . ?
F82 P81 F85 178.9(4) . . ?
F83 P81 F85 89.0(4) . . ?
F86 P81 F85 87.9(4) . . ?
F81 P81 F85 87.4(3) . . ?
F82 P81 F84 88.3(3) . . ?
F83 P81 F84 90.3(3) . . ?
F86 P81 F84 87.7(3) . . ?
F81 P81 F84 178.4(3) . . ?
F85 P81 F84 91.0(3) . . ?
F93 P91 F91 87.2(8) . . ?
F93 P91 F92 81.4(8) . . ?
F91 P91 F92 78.3(8) . . ?
C6 N1 C2 118.5(4) . . ?
C6 N1 Ir1 125.5(3) . . ?
C2 N1 Ir1 116.0(3) . . ?
C18 N13 C14 119.2(4) . . ?
C18 N13 Ir1 125.0(3) . . ?
C14 N13 Ir1 115.6(3) . . ?
C56 N51 C52 120.2(8) . . ?
C56 N51 Ir51 125.0(5) . . ?
C52 N51 Ir51 114.8(7) . . ?
C52A N51A C56 120.4(10) . . ?
C52A N51A Ir51 117.2(9) . . ?
C56 N51A Ir51 122.4(8) . . ?
N1 C2 C3 119.8(4) . . ?
N1 C2 C7 114.7(4) . . ?
C3 C2 C7 125.5(4) . . ?
C4 C3 C2 120.6(5) . . ?
C3 C4 C5 119.4(4) . . ?
C4 C5 C6 118.4(5) . . ?
N1 C6 C5 123.3(5) . . ?
C8 C7 C12 120.9(4) . . ?
C8 C7 C2 115.8(4) . . ?
C12 C7 C2 123.3(4) . . ?
C9 C8 C7 117.5(4) . . ?
C9 C8 Ir1 128.3(3) . . ?
C7 C8 Ir1 114.2(3) . . ?
C10 C9 C8 120.7(4) . . ?
C11 C10 C9 121.5(5) . . ?
C10 C11 C12 119.6(4) . . ?
C11 C12 C7 119.8(5) . . ?
N13 C14 C15 119.5(4) . . ?
N13 C14 C19 114.8(4) . . ?
C15 C14 C19 125.6(4) . . ?
C16 C15 C14 120.5(4) . . ?
C15 C16 C17 119.1(4) . . ?
C18 C17 C16 119.0(4) . . ?
N13 C18 C17 122.5(4) . . ?
C20 C19 C24 121.1(4) . . ?
C20 C19 C14 116.0(4) . . ?
C24 C19 C14 122.8(4) . . ?
C21 C20 C19 117.7(4) . . ?
C21 C20 Ir1 128.4(3) . . ?
C19 C20 Ir1 114.0(3) . . ?
C22 C21 C20 120.9(5) . . ?
C23 C22 C21 120.5(5) . . ?
C24 C23 C22 120.4(4) . . ?
C23 C24 C19 119.3(5) . . ?
C26 C25 P1 120.3(4) . . ?
C25 C26 P2 120.6(4) . . ?
C32 C27 C28 118.9(4) . . ?
C32 C27 P1 122.5(4) . . ?
C28 C27 P1 118.4(4) . . ?
C29 C28 C27 120.2(5) . . ?
C30 C29 C28 120.1(5) . . ?
C31 C30 C29 120.0(5) . . ?
C30 C31 C32 120.4(5) . . ?
C27 C32 C31 120.3(5) . . ?
C38 C33 C34 119.2(5) . . ?
C38 C33 P1 121.1(4) . . ?
C34 C33 P1 119.4(4) . . ?
C35 C34 C33 120.8(6) . . ?
C36 C35 C34 120.0(7) . . ?
C35 C36 C37 120.2(6) . . ?
C36 C37 C38 121.0(6) . . ?
C33 C38 C37 118.8(6) . . ?
C40 C39 C44 119.4(5) . . ?
C40 C39 P2 122.4(4) . . ?
C44 C39 P2 118.0(4) . . ?
C39 C40 C41 119.5(7) . . ?
C42 C41 C40 120.3(7) . . ?
C43 C42 C41 120.2(6) . . ?
C42 C43 C44 120.2(7) . . ?
C43 C44 C39 120.4(7) . . ?
C46 C45 C50 119.1(5) . . ?
C46 C45 P2 120.8(4) . . ?
C50 C45 P2 120.0(4) . . ?
C45 C46 C47 120.5(5) . . ?
C48 C47 C46 119.8(6) . . ?
C47 C48 C49 120.2(5) . . ?
C48 C49 C50 120.9(5) . . ?
C49 C50 C45 119.5(5) . . ?
N51 C52 C53 119.0(11) . . ?
N51 C52 C57 118.3(8) . . ?
C53 C52 C57 122.6(9) . . ?
C54 C53 C52 121.5(10) . . ?
C53 C54 C55 117.6(11) . . ?
C56 C55 C54 120.5(11) . . ?
C53A C52A N51A 122.0(14) . . ?
C53A C52A C59A 120.9(13) . 2_556 ?
N51A C52A C59A 117.0(11) . 2_556 ?
C52A C53A C54A 118.3(17) . . ?
C55A C54A C53A 119.6(18) . . ?
C54A C55A C56 121.9(17) . . ?
N51 C56 C55 121.2(8) . . ?
N51A C56 C55A 117.2(11) . . ?
C58 C57 C62 120.6(7) . . ?
C58 C57 C52 108.4(6) . . ?
C62 C57 C52 130.6(7) . . ?
C58 C57A C62 120.6(7) . . ?
C57A C58 C59A 117.8(5) . . ?
C57 C58 C59 117.8(5) . . ?
C57A C58 Ir51 120.2(4) . . ?
C57 C58 Ir51 120.2(4) . . ?
C59A C58 Ir51 122.0(5) . . ?
C59 C58 Ir51 122.0(5) . . ?
C58 C59 C60 121.3(7) . . ?
C58 C59A C60 121.3(7) . . ?
C58 C59A C52A 107.0(7) . 2_556 ?
C60 C59A C52A 130.7(8) . 2_556 ?
C61 C60 C59 119.8(7) . . ?
C61 C60 C59A 119.8(7) . . ?
C60 C61 C62 120.5(6) . . ?
C61 C62 C57 119.9(7) . . ?
C61 C62 C57A 119.9(7) . . ?
C63 C63 P51 120.48(17) 2_556 . ?
C69 C64 C65 117.6(7) . . ?
C69 C64 P51 120.3(5) . . ?
C65 C64 P51 122.0(5) . . ?
C64 C65 C66 121.5(8) . . ?
C67 C66 C65 121.0(8) . . ?
C66 C67 C68 117.9(7) . . ?
C69 C68 C67 119.3(9) . . ?
C64 C69 C68 122.3(8) . . ?
C71 C70 C75 118.2(6) . . ?
C71 C70 P51 119.8(5) . . ?
C75 C70 P51 121.9(5) . . ?
C70 C71 C72 122.3(7) . . ?
C73 C72 C71 118.6(8) . . ?
C74 C73 C72 120.2(7) . . ?
C73 C74 C75 121.3(7) . . ?
C70 C75 C74 119.4(7) . . ?
Cl11 C101 Cl12 104.9(7) . . ?
Cl11 C101 Cl2A 88.5(7) . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/hexane'
####################################################################### 
# 
# 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_1e
_database_code_depnum_ccdc_archive 'CCDC 1423254'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-04-23
_audit_creation_method           'by CrystalStructure 4.1'

# start Validation Reply Form
_vrf_PLAT094_1e                  
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       9.45 Report
RESPONSE: All crystals were of low quality, resulting in unexpected electron
 density peaks in various locations, possibly as a result of Fourier truncation
 errors.
;
_vrf_PLAT971_1e                  
;
PROBLEM: Check Calcd Residual Density  1.03A From     Ir1       5.85 eA-3  
RESPONSE: All crystals were poor quality, the best available was chosen. 
 Various of these density peaks likely arise from Fourier truncation errors,
 and are generally not statistically significant, given the presence of the
 iridium.
;
_vrf_PLAT973_1e                  
;
PROBLEM: Check Calcd Positive Residual Density on     Ir1       2.14 eA-3  
RESPONSE: All crystals were poor quality, the best available was chosen. 
 Various of these density peaks likely arise from Fourier truncation errors,
 and are generally not statistically significant, given the presence of the
 iridium.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C117 H90 Cl2 F12 Ir2 N6 O3 P6'
_chemical_formula_moiety         '2(C58 H43 Ir N3 O P2), 2(F6 P), C H2 Cl2, O'
_chemical_formula_weight         2497.21
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   16.774(3)
_cell_length_b                   17.277(3)
_cell_length_c                   17.990(3)
_cell_angle_alpha                96.957(5)
_cell_angle_beta                 96.536(5)
_cell_angle_gamma                90.204(5)
_cell_volume                     5140.8(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11258
_cell_measurement_theta_min      1.20
_cell_measurement_theta_max      25.50
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2488.00
_exptl_absorpt_coefficient_mu    2.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_T_max  0.919

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 11.628
_diffrn_reflns_number            101398
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_theta_max         25.413
_diffrn_reflns_theta_min         1.148
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             18773
_reflns_number_gt                12413
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.2379
_refine_ls_wR_factor_gt          0.2143
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         18773
_refine_ls_number_parameters     1341
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1585P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         5.86
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.79265(3) 0.77123(2) 0.60716(2) 0.04724(16) Uani 1 1 d . . . . .
Ir71 Ir 0.69843(3) 0.27585(2) 0.94266(2) 0.05248(17) Uani 1 1 d . . . . .
Cl16 Cl 0.5003(3) 0.7249(3) 0.3758(3) 0.1079(14) Uani 1 1 d . . . . .
Cl17 Cl 0.4415(3) 0.5633(3) 0.3372(2) 0.1059(14) Uani 1 1 d . . . . .
P1 P 0.86395(18) 0.66253(15) 0.66821(16) 0.0493(7) Uani 1 1 d . . . . .
P2 P 0.85214(19) 0.76568(16) 0.48645(16) 0.0514(7) Uani 1 1 d . . . . .
P71 P 0.62053(19) 0.23446(16) 1.04404(16) 0.0525(7) Uani 1 1 d . . . . .
P72 P 0.70448(19) 0.15092(17) 0.85650(16) 0.0531(7) Uani 1 1 d . . . . .
P141 P 0.3681(2) 0.7527(3) 0.5894(2) 0.0864(13) Uani 1 1 d . . . . .
P151 P 0.1096(3) 0.1790(3) 0.8356(2) 0.0943(14) Uani 1 1 d . . . . .
F141 F 0.4345(6) 0.7719(8) 0.6576(6) 0.130(4) Uani 1 1 d . . . . .
F142 F 0.4250(6) 0.7747(7) 0.5326(6) 0.124(4) Uani 1 1 d . . . . .
F143 F 0.3920(6) 0.6645(7) 0.5773(6) 0.121(3) Uani 1 1 d . . . . .
F144 F 0.2991(6) 0.7321(7) 0.5217(5) 0.116(4) Uani 1 1 d . . . . .
F145 F 0.3089(5) 0.7315(6) 0.6468(5) 0.099(3) Uani 1 1 d . . . . .
F146 F 0.3359(8) 0.8389(7) 0.5988(6) 0.139(4) Uani 1 1 d . . . . .
F151 F 0.1930(8) 0.1857(18) 0.8290(9) 0.310(17) Uani 1 1 d . . . . .
F152 F 0.0911(8) 0.1677(8) 0.7455(6) 0.147(4) Uani 1 1 d . . . . .
F153 F 0.1069(10) 0.0868(8) 0.8257(7) 0.168(6) Uani 1 1 d . . . . .
F154 F 0.0145(9) 0.1702(10) 0.8362(9) 0.184(6) Uani 1 1 d . . . . .
F155 F 0.1170(9) 0.1780(7) 0.9204(6) 0.147(5) Uani 1 1 d . . . . .
F156 F 0.0971(11) 0.2662(8) 0.8514(10) 0.192(7) Uani 1 1 d . . . . .
O27 O 0.9826(4) 0.7013(4) 0.5688(4) 0.0516(18) Uani 1 1 d . . . . .
O97 O 0.6923(4) 0.0861(4) 0.9920(4) 0.0518(18) Uani 1 1 d . . . . .
O171 O 0.0096(6) 0.5318(5) 0.9316(7) 0.097(3) Uani 1 1 d . . . . .
N1 N 0.8699(6) 0.8646(5) 0.6500(5) 0.049(2) Uani 1 1 d . . . . .
N13 N 0.6951(5) 0.6957(5) 0.5739(6) 0.056(2) Uani 1 1 d . . . . .
N34 N 1.1388(6) 0.7430(6) 0.6026(6) 0.066(3) Uani 1 1 d D . . . .
H34 H 1.193(3) 0.740(8) 0.627(7) 0.09(5) Uiso 1 1 d D . . . .
N71 N 0.8153(5) 0.2547(5) 0.9890(6) 0.055(2) Uani 1 1 d . . . . .
N83 N 0.5938(6) 0.3188(6) 0.8927(6) 0.061(3) Uani 1 1 d . . . . .
N104 N 0.7872(6) -0.0122(5) 1.0689(6) 0.060(3) Uani 1 1 d D . . . .
H104 H 0.824(5) -0.036(6) 1.105(5) 0.05(3) Uiso 1 1 d D . . . .
C2 C 0.8373(9) 0.9358(6) 0.6378(7) 0.063(3) Uani 1 1 d . . . . .
C3 C 0.8839(10) 0.9997(9) 0.6672(8) 0.082(4) Uani 1 1 d . . . . .
H3 H 0.8609 1.0492 0.6622 0.099 Uiso 1 1 calc R U . . .
C4 C 0.9565(12) 0.9999(8) 0.7015(9) 0.088(5) Uani 1 1 d . . . . .
H4 H 0.9859 1.0472 0.7177 0.106 Uiso 1 1 calc R U . . .
C5 C 0.9909(8) 0.9247(7) 0.7139(7) 0.067(3) Uani 1 1 d . . . . .
H5 H 1.0436 0.9198 0.7384 0.081 Uiso 1 1 calc R U . . .
C6 C 0.9423(8) 0.8622(7) 0.6878(7) 0.062(3) Uani 1 1 d . . . . .
H6 H 0.9618 0.8123 0.6973 0.074 Uiso 1 1 calc R U . . .
C7 C 0.7588(8) 0.9350(7) 0.5981(7) 0.062(3) Uani 1 1 d . . . . .
C8 C 0.7242(8) 0.8617(6) 0.5741(6) 0.056(3) Uani 1 1 d . . . . .
C9 C 0.6489(9) 0.8580(8) 0.5345(8) 0.074(4) Uani 1 1 d . . . . .
H9 H 0.6248 0.8083 0.5171 0.089 Uiso 1 1 calc R U . . .
C10 C 0.6066(11) 0.9248(10) 0.5191(9) 0.093(5) Uani 1 1 d . . . . .
H10 H 0.5535 0.9209 0.4940 0.111 Uiso 1 1 calc R U . . .
C11 C 0.6436(12) 0.9966(10) 0.5410(9) 0.096(5) Uani 1 1 d . . . . .
H11 H 0.6172 1.0425 0.5278 0.116 Uiso 1 1 calc R U . . .
C12 C 0.7187(10) 1.0025(8) 0.5822(7) 0.075(4) Uani 1 1 d . . . . .
H12 H 0.7427 1.0523 0.5995 0.090 Uiso 1 1 calc R U . . .
C14 C 0.6434(7) 0.6923(7) 0.6254(7) 0.056(3) Uani 1 1 d . . . . .
C15 C 0.5768(7) 0.6437(7) 0.6102(7) 0.062(3) Uani 1 1 d . . . . .
H15 H 0.5412 0.6405 0.6472 0.074 Uiso 1 1 calc R U . . .
C16 C 0.5623(8) 0.6004(8) 0.5414(8) 0.077(4) Uani 1 1 d . . . . .
H16 H 0.5165 0.5667 0.5302 0.093 Uiso 1 1 calc R U . . .
C17 C 0.6145(8) 0.6054(8) 0.4881(8) 0.072(4) Uani 1 1 d . . . . .
H17 H 0.6054 0.5757 0.4399 0.087 Uiso 1 1 calc R U . . .
C18 C 0.6790(8) 0.6539(7) 0.5067(7) 0.063(3) Uani 1 1 d . . . . .
H18 H 0.7146 0.6583 0.4699 0.076 Uiso 1 1 calc R U . . .
C19 C 0.6623(7) 0.7450(7) 0.6961(7) 0.055(3) Uani 1 1 d . . . . .
C20 C 0.7315(7) 0.7924(7) 0.6998(6) 0.054(3) Uani 1 1 d . . . . .
C21 C 0.7494(7) 0.8481(6) 0.7626(6) 0.056(3) Uani 1 1 d . . . . .
H21 H 0.7953 0.8814 0.7662 0.067 Uiso 1 1 calc R U . . .
C22 C 0.7005(8) 0.8547(7) 0.8191(7) 0.064(3) Uani 1 1 d . . . . .
H22 H 0.7126 0.8934 0.8611 0.076 Uiso 1 1 calc R U . . .
C23 C 0.6345(9) 0.8069(8) 0.8167(7) 0.071(4) Uani 1 1 d . . . . .
H23 H 0.6028 0.8117 0.8575 0.085 Uiso 1 1 calc R U . . .
C24 C 0.6140(8) 0.7518(7) 0.7549(7) 0.066(3) Uani 1 1 d . . . . .
H24 H 0.5679 0.7190 0.7525 0.080 Uiso 1 1 calc R U . . .
C25 C 0.9744(7) 0.6680(6) 0.6929(6) 0.052(3) Uani 1 1 d . . . . .
C26 C 1.0207(7) 0.6916(6) 0.6401(6) 0.052(3) Uani 1 1 d . . . . .
C28 C 1.0093(7) 0.7683(6) 0.5407(6) 0.053(3) Uani 1 1 d . . . . .
C29 C 0.9549(8) 0.8072(7) 0.4979(6) 0.058(3) Uani 1 1 d . . . . .
C30 C 0.9830(8) 0.8692(7) 0.4657(7) 0.062(3) Uani 1 1 d . . . . .
H30 H 0.9480 0.8961 0.4328 0.074 Uiso 1 1 calc R U . . .
C31 C 1.0632(9) 0.8915(8) 0.4823(8) 0.074(4) Uani 1 1 d . . . . .
H31 H 1.0816 0.9355 0.4618 0.089 Uiso 1 1 calc R U . . .
C32 C 1.1177(9) 0.8526(8) 0.5274(7) 0.066(3) Uani 1 1 d . . . . .
H32 H 1.1723 0.8693 0.5377 0.079 Uiso 1 1 calc R U . . .
C33 C 1.0903(7) 0.7885(7) 0.5572(7) 0.057(3) Uani 1 1 d . . . . .
C35 C 1.1021(7) 0.7073(7) 0.6562(7) 0.057(3) Uani 1 1 d . . . . .
C36 C 1.1400(7) 0.6901(7) 0.7233(6) 0.054(3) Uani 1 1 d . . . . .
H36 H 1.1962 0.6989 0.7352 0.065 Uiso 1 1 calc R U . . .
C37 C 1.0953(8) 0.6591(7) 0.7750(7) 0.065(3) Uani 1 1 d . . . . .
H37 H 1.1219 0.6455 0.8210 0.078 Uiso 1 1 calc R U . . .
C38 C 1.0144(8) 0.6485(7) 0.7593(7) 0.060(3) Uani 1 1 d . . . . .
H38 H 0.9850 0.6275 0.7945 0.072 Uiso 1 1 calc R U . . .
C39 C 0.8327(7) 0.6531(6) 0.7611(6) 0.053(3) Uani 1 1 d . . . . .
C40 C 0.8496(7) 0.7166(7) 0.8193(6) 0.057(3) Uani 1 1 d . . . . .
H40 H 0.8778 0.7614 0.8096 0.068 Uiso 1 1 calc R U . . .
C41 C 0.8254(8) 0.7135(8) 0.8886(7) 0.068(3) Uani 1 1 d . . . . .
H41 H 0.8362 0.7567 0.9265 0.081 Uiso 1 1 calc R U . . .
C42 C 0.7868(10) 0.6509(9) 0.9042(8) 0.085(4) Uani 1 1 d . . . . .
H42 H 0.7704 0.6500 0.9529 0.102 Uiso 1 1 calc R U . . .
C43 C 0.7704(11) 0.5876(9) 0.8503(9) 0.094(5) Uani 1 1 d . . . . .
H43 H 0.7428 0.5433 0.8619 0.113 Uiso 1 1 calc R U . . .
C44 C 0.7945(8) 0.5883(7) 0.7784(7) 0.068(3) Uani 1 1 d . . . . .
H44 H 0.7845 0.5440 0.7417 0.081 Uiso 1 1 calc R U . . .
C45 C 0.8499(7) 0.5618(6) 0.6201(6) 0.051(3) Uani 1 1 d . . . . .
C46 C 0.7755(8) 0.5289(6) 0.5989(6) 0.059(3) Uani 1 1 d . . . . .
H46 H 0.7297 0.5577 0.6111 0.071 Uiso 1 1 calc R U . . .
C47 C 0.7651(8) 0.4555(6) 0.5605(7) 0.065(3) Uani 1 1 d . . . . .
H47 H 0.7126 0.4336 0.5476 0.079 Uiso 1 1 calc R U . . .
C48 C 0.8305(9) 0.4135(7) 0.5404(8) 0.072(4) Uani 1 1 d . . . . .
H48 H 0.8229 0.3632 0.5124 0.087 Uiso 1 1 calc R U . . .
C49 C 0.9058(9) 0.4437(7) 0.5606(8) 0.075(4) Uani 1 1 d . . . . .
H49 H 0.9511 0.4140 0.5482 0.089 Uiso 1 1 calc R U . . .
C50 C 0.9164(8) 0.5184(7) 0.5993(7) 0.064(3) Uani 1 1 d . . . . .
H50 H 0.9690 0.5402 0.6119 0.077 Uiso 1 1 calc R U . . .
C51 C 0.7960(8) 0.8226(7) 0.4200(7) 0.059(3) Uani 1 1 d . . . . .
C52 C 0.7984(9) 0.9064(7) 0.4321(7) 0.067(3) Uani 1 1 d . . . . .
H52 H 0.8334 0.9324 0.4727 0.080 Uiso 1 1 calc R U . . .
C53 C 0.7509(9) 0.9495(9) 0.3855(8) 0.078(4) Uani 1 1 d . . . . .
H53 H 0.7530 1.0049 0.3941 0.094 Uiso 1 1 calc R U . . .
C54 C 0.7001(11) 0.9118(10) 0.3264(10) 0.090(5) Uani 1 1 d . . . . .
H54 H 0.6655 0.9413 0.2955 0.108 Uiso 1 1 calc R U . . .
C55 C 0.6990(10) 0.8335(10) 0.3121(10) 0.093(5) Uani 1 1 d . . . . .
H55 H 0.6672 0.8088 0.2686 0.112 Uiso 1 1 calc R U . . .
C56 C 0.7439(8) 0.7874(8) 0.3603(8) 0.073(4) Uani 1 1 d . . . . .
H56 H 0.7386 0.7322 0.3518 0.087 Uiso 1 1 calc R U . . .
C57 C 0.8688(6) 0.6775(7) 0.4217(6) 0.050(3) Uani 1 1 d . . . . .
C58 C 0.9028(9) 0.6879(8) 0.3549(7) 0.070(4) Uani 1 1 d . . . . .
H58 H 0.9197 0.7382 0.3461 0.084 Uiso 1 1 calc R U . . .
C59 C 0.9110(10) 0.6232(8) 0.3025(7) 0.079(4) Uani 1 1 d . . . . .
H59 H 0.9301 0.6299 0.2559 0.094 Uiso 1 1 calc R U . . .
C60 C 0.8919(9) 0.5503(8) 0.3171(8) 0.076(4) Uani 1 1 d . . . . .
H60 H 0.8979 0.5067 0.2807 0.091 Uiso 1 1 calc R U . . .
C61 C 0.8648(8) 0.5395(7) 0.3820(7) 0.070(3) Uani 1 1 d . . . . .
H61 H 0.8538 0.4880 0.3920 0.084 Uiso 1 1 calc R U . . .
C62 C 0.8522(7) 0.6034(7) 0.4365(7) 0.060(3) Uani 1 1 d . . . . .
H62 H 0.8327 0.5951 0.4825 0.072 Uiso 1 1 calc R U . . .
C72 C 0.8739(8) 0.2815(7) 0.9521(7) 0.061(3) Uani 1 1 d . . . . .
C73 C 0.9522(10) 0.2649(9) 0.9761(8) 0.080(4) Uani 1 1 d . . . . .
H73 H 0.9932 0.2835 0.9501 0.096 Uiso 1 1 calc R U . . .
C74 C 0.9747(10) 0.2239(9) 1.0339(9) 0.087(5) Uani 1 1 d . . . . .
H74 H 1.0291 0.2108 1.0467 0.104 Uiso 1 1 calc R U . . .
C75 C 0.9127(10) 0.2016(8) 1.0747(8) 0.077(4) Uani 1 1 d . . . . .
H75 H 0.9245 0.1760 1.1184 0.093 Uiso 1 1 calc R U . . .
C76 C 0.8363(8) 0.2176(7) 1.0496(7) 0.064(3) Uani 1 1 d . . . . .
H76 H 0.7948 0.2017 1.0765 0.077 Uiso 1 1 calc R U . . .
C77 C 0.8442(9) 0.3244(7) 0.8890(8) 0.070(4) Uani 1 1 d . . . . .
C78 C 0.7622(8) 0.3248(6) 0.8701(7) 0.059(3) Uani 1 1 d . . . . .
C79 C 0.7336(9) 0.3595(7) 0.8075(7) 0.069(4) Uani 1 1 d . . . . .
H79 H 0.6772 0.3615 0.7939 0.083 Uiso 1 1 calc R U . . .
C80 C 0.7851(11) 0.3916(7) 0.7637(8) 0.080(4) Uani 1 1 d . . . . .
H80 H 0.7637 0.4137 0.7200 0.096 Uiso 1 1 calc R U . . .
C81 C 0.8666(11) 0.3918(8) 0.7832(9) 0.083(4) Uani 1 1 d . . . . .
H81 H 0.9014 0.4149 0.7536 0.100 Uiso 1 1 calc R U . . .
C82 C 0.8968(11) 0.3593(9) 0.8440(10) 0.092(5) Uani 1 1 d . . . . .
H82 H 0.9532 0.3593 0.8576 0.110 Uiso 1 1 calc R U . . .
C84 C 0.5798(9) 0.3959(8) 0.9197(8) 0.068(4) Uani 1 1 d . . . . .
C85 C 0.5110(11) 0.4319(10) 0.8904(11) 0.090(5) Uani 1 1 d . . . . .
H85 H 0.5014 0.4848 0.9077 0.108 Uiso 1 1 calc R U . . .
C86 C 0.4569(11) 0.3911(11) 0.8366(11) 0.099(6) Uani 1 1 d . . . . .
H86 H 0.4084 0.4147 0.8191 0.119 Uiso 1 1 calc R U . . .
C87 C 0.4739(9) 0.3122(10) 0.8067(9) 0.085(4) Uani 1 1 d . . . . .
H87 H 0.4393 0.2836 0.7673 0.102 Uiso 1 1 calc R U . . .
C88 C 0.5435(9) 0.2809(9) 0.8386(8) 0.073(4) Uani 1 1 d . . . . .
H88 H 0.5559 0.2289 0.8204 0.087 Uiso 1 1 calc R U . . .
C89 C 0.6413(9) 0.4338(7) 0.9730(8) 0.073(4) Uani 1 1 d . . . . .
C90 C 0.7058(9) 0.3881(7) 0.9962(7) 0.067(4) Uani 1 1 d . . . . .
C91 C 0.7697(9) 0.4255(7) 1.0411(7) 0.069(4) Uani 1 1 d . . . . .
H91 H 0.8175 0.3977 1.0519 0.083 Uiso 1 1 calc R U . . .
C92 C 0.7657(12) 0.5035(8) 1.0711(8) 0.093(5) Uani 1 1 d . . . . .
H92 H 0.8087 0.5266 1.1058 0.112 Uiso 1 1 calc R U . . .
C93 C 0.7003(13) 0.5475(9) 1.0511(11) 0.100(6) Uani 1 1 d . . . . .
H93 H 0.6981 0.6007 1.0716 0.120 Uiso 1 1 calc R U . . .
C94 C 0.6398(13) 0.5145(9) 1.0025(11) 0.099(6) Uani 1 1 d . . . . .
H94 H 0.5952 0.5450 0.9873 0.119 Uiso 1 1 calc R U . . .
C95 C 0.6624(7) 0.1616(6) 1.1048(6) 0.050(3) Uani 1 1 d . . . . .
C96 C 0.7001(7) 0.0974(6) 1.0711(6) 0.051(3) Uani 1 1 d . . . . .
C98 C 0.7616(7) 0.0562(7) 0.9628(6) 0.054(3) Uani 1 1 d . . . . .
C99 C 0.7759(7) 0.0813(6) 0.8943(6) 0.052(3) Uani 1 1 d . . . . .
C100 C 0.8410(7) 0.0467(7) 0.8619(6) 0.059(3) Uani 1 1 d . . . . .
H100 H 0.8521 0.0587 0.8139 0.070 Uiso 1 1 calc R U . . .
C101 C 0.8890(8) -0.0044(7) 0.8987(7) 0.067(3) Uani 1 1 d . . . . .
H101 H 0.9337 -0.0257 0.8759 0.081 Uiso 1 1 calc R U . . .
C102 C 0.8745(8) -0.0259(7) 0.9680(7) 0.062(3) Uani 1 1 d . . . . .
H102 H 0.9085 -0.0614 0.9924 0.074 Uiso 1 1 calc R U . . .
C103 C 0.8077(7) 0.0066(6) 1.0008(6) 0.054(3) Uani 1 1 d . . . . .
C105 C 0.7439(7) 0.0465(6) 1.1107(6) 0.054(3) Uani 1 1 d . . . . .
C106 C 0.7454(7) 0.0534(7) 1.1869(6) 0.058(3) Uani 1 1 d . . . . .
H106 H 0.7745 0.0180 1.2157 0.069 Uiso 1 1 calc R U . . .
C107 C 0.7018(8) 0.1154(7) 1.2223(7) 0.066(3) Uani 1 1 d . . . . .
H107 H 0.6994 0.1192 1.2751 0.079 Uiso 1 1 calc R U . . .
C108 C 0.6636(7) 0.1693(6) 1.1823(6) 0.057(3) Uani 1 1 d . . . . .
H108 H 0.6379 0.2120 1.2076 0.068 Uiso 1 1 calc R U . . .
C109 C 0.6066(7) 0.3145(6) 1.1188(6) 0.050(3) Uani 1 1 d . . . . .
C110 C 0.6745(8) 0.3506(7) 1.1576(7) 0.064(3) Uani 1 1 d . . . . .
H110 H 0.7254 0.3349 1.1435 0.076 Uiso 1 1 calc R U . . .
C111 C 0.6712(9) 0.4097(7) 1.2174(7) 0.069(3) Uani 1 1 d . . . . .
H111 H 0.7190 0.4340 1.2431 0.083 Uiso 1 1 calc R U . . .
C112 C 0.5964(10) 0.4325(8) 1.2388(8) 0.074(4) Uani 1 1 d . . . . .
H112 H 0.5930 0.4712 1.2805 0.089 Uiso 1 1 calc R U . . .
C113 C 0.5275(10) 0.3984(8) 1.1989(8) 0.080(4) Uani 1 1 d . . . . .
H113 H 0.4766 0.4157 1.2118 0.096 Uiso 1 1 calc R U . . .
C114 C 0.5318(8) 0.3380(6) 1.1389(7) 0.061(3) Uani 1 1 d . . . . .
H114 H 0.4841 0.3138 1.1126 0.073 Uiso 1 1 calc R U . . .
C115 C 0.5179(7) 0.1982(7) 1.0166(6) 0.055(3) Uani 1 1 d . . . . .
C116 C 0.4611(8) 0.2437(7) 0.9807(7) 0.064(3) Uani 1 1 d . . . . .
H116 H 0.4755 0.2950 0.9724 0.076 Uiso 1 1 calc R U . . .
C117 C 0.3852(9) 0.2160(9) 0.9572(8) 0.075(4) Uani 1 1 d . . . . .
H117 H 0.3476 0.2477 0.9318 0.089 Uiso 1 1 calc R U . . .
C118 C 0.3620(8) 0.1421(9) 0.9699(8) 0.074(4) Uani 1 1 d . . . . .
H118 H 0.3089 0.1232 0.9533 0.088 Uiso 1 1 calc R U . . .
C119 C 0.4163(8) 0.0965(8) 1.0069(7) 0.069(3) Uani 1 1 d . . . . .
H119 H 0.4005 0.0460 1.0162 0.082 Uiso 1 1 calc R U . . .
C120 C 0.4942(8) 0.1238(6) 1.0308(7) 0.058(3) Uani 1 1 d . . . . .
H120 H 0.5314 0.0922 1.0568 0.069 Uiso 1 1 calc R U . . .
C121 C 0.7407(8) 0.1715(6) 0.7676(6) 0.060(3) Uani 1 1 d . . . . .
C122 C 0.8209(9) 0.1870(7) 0.7643(7) 0.069(4) Uani 1 1 d . . . . .
H122 H 0.8591 0.1821 0.8066 0.082 Uiso 1 1 calc R U . . .
C123 C 0.8455(11) 0.2096(7) 0.6993(9) 0.079(4) Uani 1 1 d . . . . .
H123 H 0.9004 0.2208 0.6962 0.094 Uiso 1 1 calc R U . . .
C124 C 0.7879(14) 0.2154(8) 0.6389(9) 0.096(6) Uani 1 1 d . . . . .
H124 H 0.8037 0.2303 0.5935 0.115 Uiso 1 1 calc R U . . .
C125 C 0.7102(12) 0.2002(7) 0.6432(8) 0.085(5) Uani 1 1 d . . . . .
H125 H 0.6724 0.2055 0.6006 0.102 Uiso 1 1 calc R U . . .
C126 C 0.6835(9) 0.1778(7) 0.7056(6) 0.066(3) Uani 1 1 d . . . . .
H126 H 0.6282 0.1667 0.7073 0.079 Uiso 1 1 calc R U . . .
C127 C 0.6196(7) 0.0829(6) 0.8251(8) 0.064(3) Uani 1 1 d . . . . .
C128 C 0.6328(8) 0.0233(7) 0.7612(7) 0.066(3) Uani 1 1 d . . . . .
H128 H 0.6822 0.0218 0.7399 0.079 Uiso 1 1 calc R U . . .
C129 C 0.5723(9) -0.0296(8) 0.7334(8) 0.077(4) Uani 1 1 d . . . . .
H129 H 0.5810 -0.0693 0.6939 0.092 Uiso 1 1 calc R U . . .
C130 C 0.4999(8) -0.0265(8) 0.7611(8) 0.071(3) Uani 1 1 d . . . . .
H130 H 0.4581 -0.0625 0.7399 0.085 Uiso 1 1 calc R U . . .
C131 C 0.4875(9) 0.0296(8) 0.8204(7) 0.070(3) Uani 1 1 d . . . . .
H131 H 0.4378 0.0313 0.8410 0.085 Uiso 1 1 calc R U . . .
C132 C 0.5483(8) 0.0830(7) 0.8494(7) 0.065(3) Uani 1 1 d . . . . .
H132 H 0.5381 0.1220 0.8891 0.078 Uiso 1 1 calc R U . . .
C161 C 0.4272(12) 0.6554(9) 0.3844(10) 0.102(5) Uani 1 1 d . . . . .
H16A H 0.4261 0.6507 0.4386 0.122 Uiso 1 1 calc R U . . .
H16B H 0.3742 0.6743 0.3650 0.122 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C8 2.049(11) . ?
Ir1 C20 2.051(10) . ?
Ir1 N13 2.077(9) . ?
Ir1 N1 2.082(9) . ?
Ir1 P2 2.483(3) . ?
Ir1 P1 2.526(3) . ?
Ir71 C78 2.036(11) . ?
Ir71 C90 2.056(12) . ?
Ir71 N83 2.062(10) . ?
Ir71 N71 2.093(9) . ?
Ir71 P72 2.510(3) . ?
Ir71 P71 2.529(3) . ?
Cl16 C161 1.744(19) . ?
Cl17 C161 1.742(15) . ?
P1 C39 1.833(11) . ?
P1 C45 1.849(11) . ?
P1 C25 1.855(12) . ?
P2 C51 1.821(12) . ?
P2 C57 1.845(11) . ?
P2 C29 1.845(13) . ?
P71 C115 1.824(13) . ?
P71 C109 1.844(11) . ?
P71 C95 1.855(11) . ?
P72 C99 1.835(11) . ?
P72 C127 1.836(12) . ?
P72 C121 1.847(12) . ?
P141 F142 1.554(10) . ?
P141 F141 1.563(10) . ?
P141 F143 1.573(12) . ?
P141 F146 1.581(13) . ?
P141 F145 1.584(9) . ?
P141 F144 1.589(10) . ?
P151 F151 1.422(13) . ?
P151 F156 1.519(14) . ?
P151 F155 1.519(11) . ?
P151 F153 1.581(14) . ?
P151 F152 1.602(12) . ?
P151 F154 1.604(15) . ?
O27 C26 1.397(13) . ?
O27 C28 1.408(13) . ?
O97 C96 1.403(13) . ?
O97 C98 1.404(13) . ?
N1 C6 1.326(16) . ?
N1 C2 1.380(15) . ?
N13 C18 1.330(15) . ?
N13 C14 1.346(14) . ?
N34 C33 1.398(17) . ?
N34 C35 1.402(16) . ?
N34 H34 0.97(2) . ?
N71 C76 1.344(16) . ?
N71 C72 1.358(15) . ?
N83 C88 1.321(17) . ?
N83 C84 1.391(16) . ?
N104 C103 1.385(14) . ?
N104 C105 1.437(13) . ?
N104 H104 0.97(2) . ?
C2 C3 1.367(19) . ?
C2 C7 1.424(19) . ?
C3 C4 1.30(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.46(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.355(17) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.390(17) . ?
C7 C12 1.392(17) . ?
C8 C9 1.375(19) . ?
C9 C10 1.397(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.38(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.38(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.377(17) . ?
C14 C19 1.474(16) . ?
C15 C16 1.363(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.351(18) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.399(16) . ?
C19 C20 1.409(17) . ?
C20 C21 1.397(16) . ?
C21 C22 1.372(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(18) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C38 1.380(16) . ?
C25 C26 1.390(16) . ?
C26 C35 1.382(16) . ?
C28 C29 1.359(17) . ?
C28 C33 1.391(17) . ?
C29 C30 1.384(17) . ?
C30 C31 1.387(19) . ?
C30 H30 0.9500 . ?
C31 C32 1.38(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(18) . ?
C32 H32 0.9500 . ?
C35 C36 1.365(16) . ?
C36 C37 1.410(17) . ?
C36 H36 0.9500 . ?
C37 C38 1.362(18) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.374(16) . ?
C39 C40 1.425(15) . ?
C40 C41 1.362(16) . ?
C40 H40 0.9500 . ?
C41 C42 1.333(19) . ?
C41 H41 0.9500 . ?
C42 C43 1.38(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.399(18) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.363(16) . ?
C45 C50 1.407(15) . ?
C46 C47 1.368(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.375(18) . ?
C47 H47 0.9500 . ?
C48 C49 1.359(19) . ?
C48 H48 0.9500 . ?
C49 C50 1.391(16) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.382(18) . ?
C51 C52 1.438(17) . ?
C52 C53 1.377(19) . ?
C52 H52 0.9500 . ?
C53 C54 1.38(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.35(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.41(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.372(16) . ?
C57 C58 1.417(16) . ?
C58 C59 1.390(17) . ?
C58 H58 0.9500 . ?
C59 C60 1.362(19) . ?
C59 H59 0.9500 . ?
C60 C61 1.333(18) . ?
C60 H60 0.9500 . ?
C61 C62 1.419(16) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C72 C73 1.38(2) . ?
C72 C77 1.471(19) . ?
C73 C74 1.35(2) . ?
C73 H73 0.9500 . ?
C74 C75 1.42(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.350(19) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.378(19) . ?
C77 C82 1.440(19) . ?
C78 C79 1.379(17) . ?
C79 C80 1.390(18) . ?
C79 H79 0.9500 . ?
C80 C81 1.37(2) . ?
C80 H80 0.9500 . ?
C81 C82 1.34(2) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C84 C85 1.39(2) . ?
C84 C89 1.43(2) . ?
C85 C86 1.37(2) . ?
C85 H85 0.9500 . ?
C86 C87 1.44(2) . ?
C86 H86 0.9500 . ?
C87 C88 1.383(19) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C90 1.397(19) . ?
C89 C94 1.430(19) . ?
C90 C91 1.375(19) . ?
C91 C92 1.394(17) . ?
C91 H91 0.9500 . ?
C92 C93 1.38(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.34(3) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C108 1.382(15) . ?
C95 C96 1.388(14) . ?
C96 C105 1.364(16) . ?
C98 C103 1.352(16) . ?
C98 C99 1.400(16) . ?
C99 C100 1.398(15) . ?
C100 C101 1.376(17) . ?
C100 H100 0.9500 . ?
C101 C102 1.390(17) . ?
C101 H101 0.9500 . ?
C102 C103 1.412(15) . ?
C102 H102 0.9500 . ?
C105 C106 1.359(15) . ?
C106 C107 1.425(16) . ?
C106 H106 0.9500 . ?
C107 C108 1.363(16) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 C110 1.372(17) . ?
C109 C114 1.393(15) . ?
C110 C111 1.396(16) . ?
C110 H110 0.9500 . ?
C111 C112 1.398(19) . ?
C111 H111 0.9500 . ?
C112 C113 1.38(2) . ?
C112 H112 0.9500 . ?
C113 C114 1.416(17) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C115 C116 1.390(17) . ?
C115 C120 1.404(16) . ?
C116 C117 1.363(19) . ?
C116 H116 0.9500 . ?
C117 C118 1.39(2) . ?
C117 H117 0.9500 . ?
C118 C119 1.374(19) . ?
C118 H118 0.9500 . ?
C119 C120 1.391(18) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C122 1.380(19) . ?
C121 C126 1.402(18) . ?
C122 C123 1.382(18) . ?
C122 H122 0.9500 . ?
C123 C124 1.38(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.34(2) . ?
C124 H124 0.9500 . ?
C125 C126 1.354(19) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 C132 1.320(17) . ?
C127 C128 1.484(18) . ?
C128 C129 1.373(19) . ?
C128 H128 0.9500 . ?
C129 C130 1.363(19) . ?
C129 H129 0.9500 . ?
C130 C131 1.385(18) . ?
C130 H130 0.9500 . ?
C131 C132 1.386(19) . ?
C131 H131 0.9500 . ?
C132 H132 0.9500 . ?
C161 H16A 0.9900 . ?
C161 H16B 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
C8 Ir1 C20 81.5(4) . . ?
C8 Ir1 N13 89.6(5) . . ?
C20 Ir1 N13 80.1(4) . . ?
C8 Ir1 N1 80.1(5) . . ?
C20 Ir1 N1 89.5(4) . . ?
N13 Ir1 N1 166.4(3) . . ?
C8 Ir1 P2 88.0(3) . . ?
C20 Ir1 P2 169.5(3) . . ?
N13 Ir1 P2 99.9(3) . . ?
N1 Ir1 P2 88.6(2) . . ?
C8 Ir1 P1 169.9(3) . . ?
C20 Ir1 P1 88.4(3) . . ?
N13 Ir1 P1 88.3(3) . . ?
N1 Ir1 P1 100.3(3) . . ?
P2 Ir1 P1 102.10(9) . . ?
C78 Ir71 C90 81.5(4) . . ?
C78 Ir71 N83 90.3(5) . . ?
C90 Ir71 N83 80.5(5) . . ?
C78 Ir71 N71 80.0(5) . . ?
C90 Ir71 N71 90.8(5) . . ?
N83 Ir71 N71 167.8(4) . . ?
C78 Ir71 P72 86.2(3) . . ?
C90 Ir71 P72 167.7(3) . . ?
N83 Ir71 P72 98.9(3) . . ?
N71 Ir71 P72 87.9(2) . . ?
C78 Ir71 P71 171.6(3) . . ?
C90 Ir71 P71 90.1(3) . . ?
N83 Ir71 P71 88.7(3) . . ?
N71 Ir71 P71 99.8(3) . . ?
P72 Ir71 P71 102.14(10) . . ?
C39 P1 C45 102.2(5) . . ?
C39 P1 C25 99.8(5) . . ?
C45 P1 C25 101.4(5) . . ?
C39 P1 Ir1 112.2(3) . . ?
C45 P1 Ir1 118.4(4) . . ?
C25 P1 Ir1 119.9(4) . . ?
C51 P2 C57 99.3(5) . . ?
C51 P2 C29 104.4(6) . . ?
C57 P2 C29 98.1(5) . . ?
C51 P2 Ir1 112.1(4) . . ?
C57 P2 Ir1 126.9(4) . . ?
C29 P2 Ir1 113.1(4) . . ?
C115 P71 C109 101.8(5) . . ?
C115 P71 C95 102.0(5) . . ?
C109 P71 C95 98.4(5) . . ?
C115 P71 Ir71 118.1(4) . . ?
C109 P71 Ir71 113.2(4) . . ?
C95 P71 Ir71 120.2(4) . . ?
C99 P72 C127 98.1(5) . . ?
C99 P72 C121 105.0(5) . . ?
C127 P72 C121 103.6(6) . . ?
C99 P72 Ir71 113.4(3) . . ?
C127 P72 Ir71 125.1(4) . . ?
C121 P72 Ir71 109.6(4) . . ?
F142 P141 F141 92.1(6) . . ?
F142 P141 F143 91.8(6) . . ?
F141 P141 F143 92.7(7) . . ?
F142 P141 F146 90.7(7) . . ?
F141 P141 F146 91.8(7) . . ?
F143 P141 F146 174.7(7) . . ?
F142 P141 F145 178.8(7) . . ?
F141 P141 F145 88.6(6) . . ?
F143 P141 F145 89.1(6) . . ?
F146 P141 F145 88.3(6) . . ?
F142 P141 F144 89.5(5) . . ?
F141 P141 F144 178.4(7) . . ?
F143 P141 F144 87.0(6) . . ?
F146 P141 F144 88.4(7) . . ?
F145 P141 F144 89.8(5) . . ?
F151 P151 F156 95.0(15) . . ?
F151 P151 F155 97.3(10) . . ?
F156 P151 F155 86.6(9) . . ?
F151 P151 F153 95.5(14) . . ?
F156 P151 F153 168.9(10) . . ?
F155 P151 F153 88.7(7) . . ?
F151 P151 F152 89.7(9) . . ?
F156 P151 F152 99.8(9) . . ?
F155 P151 F152 170.1(9) . . ?
F153 P151 F152 83.7(7) . . ?
F151 P151 F154 175.7(9) . . ?
F156 P151 F154 85.9(10) . . ?
F155 P151 F154 87.0(9) . . ?
F153 P151 F154 83.9(9) . . ?
F152 P151 F154 85.9(8) . . ?
C26 O27 C28 113.3(8) . . ?
C96 O97 C98 113.2(8) . . ?
C6 N1 C2 119.5(10) . . ?
C6 N1 Ir1 127.7(8) . . ?
C2 N1 Ir1 112.8(9) . . ?
C18 N13 C14 118.9(10) . . ?
C18 N13 Ir1 125.8(8) . . ?
C14 N13 Ir1 115.2(7) . . ?
C33 N34 C35 117.1(10) . . ?
C33 N34 H34 142(9) . . ?
C35 N34 H34 96(9) . . ?
C76 N71 C72 118.9(11) . . ?
C76 N71 Ir71 126.6(9) . . ?
C72 N71 Ir71 114.5(9) . . ?
C88 N83 C84 120.3(11) . . ?
C88 N83 Ir71 126.1(9) . . ?
C84 N83 Ir71 113.6(10) . . ?
C103 N104 C105 115.5(9) . . ?
C103 N104 H104 123(6) . . ?
C105 N104 H104 108(6) . . ?
C3 C2 N1 115.6(14) . . ?
C3 C2 C7 127.3(13) . . ?
N1 C2 C7 117.1(10) . . ?
C4 C3 C2 126.9(16) . . ?
C4 C3 H3 116.6 . . ?
C2 C3 H3 116.6 . . ?
C3 C4 C5 117.3(13) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 H4 121.4 . . ?
C6 C5 C4 115.0(14) . . ?
C6 C5 H5 122.5 . . ?
C4 C5 H5 122.5 . . ?
N1 C6 C5 125.5(13) . . ?
N1 C6 H6 117.2 . . ?
C5 C6 H6 117.2 . . ?
C8 C7 C12 121.1(14) . . ?
C8 C7 C2 115.8(10) . . ?
C12 C7 C2 123.1(13) . . ?
C9 C8 C7 117.9(11) . . ?
C9 C8 Ir1 127.9(9) . . ?
C7 C8 Ir1 114.1(9) . . ?
C8 C9 C10 122.2(15) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C11 C10 C9 118.7(17) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 120.5(14) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 119.5(14) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
N13 C14 C15 120.6(10) . . ?
N13 C14 C19 115.4(10) . . ?
C15 C14 C19 123.9(10) . . ?
C16 C15 C14 119.3(12) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 119.8(13) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 118.1(12) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
N13 C18 C17 123.2(12) . . ?
N13 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C24 C19 C20 121.0(11) . . ?
C24 C19 C14 123.6(11) . . ?
C20 C19 C14 115.4(10) . . ?
C21 C20 C19 118.3(9) . . ?
C21 C20 Ir1 128.0(9) . . ?
C19 C20 Ir1 113.7(8) . . ?
C22 C21 C20 119.8(11) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 122.0(11) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 120.1(11) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 118.8(12) . . ?
C23 C24 H24 120.6 . . ?
C19 C24 H24 120.6 . . ?
C38 C25 C26 117.3(11) . . ?
C38 C25 P1 124.8(9) . . ?
C26 C25 P1 117.8(9) . . ?
C35 C26 C25 122.5(11) . . ?
C35 C26 O27 119.3(10) . . ?
C25 C26 O27 118.2(10) . . ?
C29 C28 C33 124.8(11) . . ?
C29 C28 O27 117.9(10) . . ?
C33 C28 O27 117.3(11) . . ?
C28 C29 C30 117.4(12) . . ?
C28 C29 P2 114.3(9) . . ?
C30 C29 P2 128.2(10) . . ?
C29 C30 C31 118.9(12) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C32 C31 C30 123.1(12) . . ?
C32 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?
C31 C32 C33 118.0(13) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 H32 121.0 . . ?
C32 C33 C28 117.7(12) . . ?
C32 C33 N34 124.2(12) . . ?
C28 C33 N34 118.1(11) . . ?
C36 C35 C26 118.5(11) . . ?
C36 C35 N34 125.1(11) . . ?
C26 C35 N34 116.4(11) . . ?
C35 C36 C37 119.7(11) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 120.4(12) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C25 121.0(12) . . ?
C37 C38 H38 119.5 . . ?
C25 C38 H38 119.5 . . ?
C44 C39 C40 117.8(10) . . ?
C44 C39 P1 124.1(9) . . ?
C40 C39 P1 118.1(9) . . ?
C41 C40 C39 120.4(11) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C40 121.1(13) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 120.5(13) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C44 120.1(13) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C39 C44 C43 119.9(12) . . ?
C39 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C50 117.6(10) . . ?
C46 C45 P1 121.9(8) . . ?
C50 C45 P1 120.3(9) . . ?
C45 C46 C47 121.8(11) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C46 C47 C48 120.2(12) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 120.1(12) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 119.7(12) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C49 C50 C45 120.5(13) . . ?
C49 C50 H50 119.7 . . ?
C45 C50 H50 119.7 . . ?
C56 C51 C52 117.3(12) . . ?
C56 C51 P2 121.5(10) . . ?
C52 C51 P2 120.9(10) . . ?
C53 C52 C51 121.0(13) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 119.5(14) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C55 C54 C53 120.6(15) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 121.4(16) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C51 C56 C55 119.9(14) . . ?
C51 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C62 C57 C58 119.3(10) . . ?
C62 C57 P2 123.2(8) . . ?
C58 C57 P2 117.5(9) . . ?
C59 C58 C57 118.9(12) . . ?
C59 C58 H58 120.6 . . ?
C57 C58 H58 120.6 . . ?
C60 C59 C58 120.7(12) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C61 C60 C59 120.7(11) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 C62 121.2(12) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 H61 119.4 . . ?
C57 C62 C61 118.9(11) . . ?
C57 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
N71 C72 C73 117.8(12) . . ?
N71 C72 C77 114.2(11) . . ?
C73 C72 C77 128.0(12) . . ?
C74 C73 C72 124.5(14) . . ?
C74 C73 H73 117.7 . . ?
C72 C73 H73 117.7 . . ?
C73 C74 C75 116.2(15) . . ?
C73 C74 H74 121.9 . . ?
C75 C74 H74 121.9 . . ?
C76 C75 C74 118.2(14) . . ?
C76 C75 H75 120.9 . . ?
C74 C75 H75 120.9 . . ?
N71 C76 C75 124.1(13) . . ?
N71 C76 H76 117.9 . . ?
C75 C76 H76 117.9 . . ?
C78 C77 C82 120.2(15) . . ?
C78 C77 C72 116.9(11) . . ?
C82 C77 C72 122.8(14) . . ?
C77 C78 C79 117.7(11) . . ?
C77 C78 Ir71 114.0(9) . . ?
C79 C78 Ir71 128.2(10) . . ?
C78 C79 C80 121.5(14) . . ?
C78 C79 H79 119.2 . . ?
C80 C79 H79 119.2 . . ?
C81 C80 C79 120.6(15) . . ?
C81 C80 H80 119.7 . . ?
C79 C80 H80 119.7 . . ?
C82 C81 C80 119.7(14) . . ?
C82 C81 H81 120.2 . . ?
C80 C81 H81 120.2 . . ?
C81 C82 C77 120.3(17) . . ?
C81 C82 H82 119.8 . . ?
C77 C82 H82 119.8 . . ?
N83 C84 C85 119.2(15) . . ?
N83 C84 C89 116.0(11) . . ?
C85 C84 C89 124.7(14) . . ?
C86 C85 C84 120.3(15) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C85 C86 C87 119.9(15) . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C88 C87 C86 116.1(16) . . ?
C88 C87 H87 122.0 . . ?
C86 C87 H87 122.0 . . ?
N83 C88 C87 124.1(14) . . ?
N83 C88 H88 118.0 . . ?
C87 C88 H88 117.9 . . ?
C90 C89 C84 116.6(11) . . ?
C90 C89 C94 119.9(17) . . ?
C84 C89 C94 123.5(15) . . ?
C91 C90 C89 117.3(12) . . ?
C91 C90 Ir71 128.6(10) . . ?
C89 C90 Ir71 113.3(11) . . ?
C90 C91 C92 121.3(14) . . ?
C90 C91 H91 119.3 . . ?
C92 C91 H91 119.3 . . ?
C93 C92 C91 120.8(17) . . ?
C93 C92 H92 119.6 . . ?
C91 C92 H92 119.6 . . ?
C94 C93 C92 119.2(15) . . ?
C94 C93 H93 120.4 . . ?
C92 C93 H93 120.4 . . ?
C93 C94 C89 120.9(17) . . ?
C93 C94 H94 119.5 . . ?
C89 C94 H94 119.5 . . ?
C108 C95 C96 117.4(10) . . ?
C108 C95 P71 124.5(8) . . ?
C96 C95 P71 117.9(8) . . ?
C105 C96 C95 123.4(10) . . ?
C105 C96 O97 119.5(9) . . ?
C95 C96 O97 117.0(9) . . ?
C103 C98 C99 125.6(10) . . ?
C103 C98 O97 119.4(10) . . ?
C99 C98 O97 114.9(10) . . ?
C100 C99 C98 115.1(10) . . ?
C100 C99 P72 128.5(9) . . ?
C98 C99 P72 116.3(8) . . ?
C101 C100 C99 120.7(11) . . ?
C101 C100 H100 119.6 . . ?
C99 C100 H100 119.6 . . ?
C100 C101 C102 122.4(11) . . ?
C100 C101 H101 118.8 . . ?
C102 C101 H101 118.8 . . ?
C101 C102 C103 117.8(11) . . ?
C101 C102 H102 121.1 . . ?
C103 C102 H102 121.1 . . ?
C98 C103 N104 119.5(10) . . ?
C98 C103 C102 118.2(10) . . ?
N104 C103 C102 122.4(10) . . ?
C106 C105 C96 119.4(10) . . ?
C106 C105 N104 123.1(10) . . ?
C96 C105 N104 117.5(10) . . ?
C105 C106 C107 118.0(11) . . ?
C105 C106 H106 121.0 . . ?
C107 C106 H106 121.0 . . ?
C108 C107 C106 121.7(11) . . ?
C108 C107 H107 119.1 . . ?
C106 C107 H107 119.1 . . ?
C107 C108 C95 119.7(10) . . ?
C107 C108 H108 120.2 . . ?
C95 C108 H108 120.2 . . ?
C110 C109 C114 119.1(10) . . ?
C110 C109 P71 117.2(8) . . ?
C114 C109 P71 123.6(10) . . ?
C109 C110 C111 122.1(12) . . ?
C109 C110 H110 119.0 . . ?
C111 C110 H110 119.0 . . ?
C110 C111 C112 119.1(13) . . ?
C110 C111 H111 120.5 . . ?
C112 C111 H111 120.5 . . ?
C113 C112 C111 119.5(12) . . ?
C113 C112 H112 120.2 . . ?
C111 C112 H112 120.2 . . ?
C112 C113 C114 120.8(13) . . ?
C112 C113 H113 119.6 . . ?
C114 C113 H113 119.6 . . ?
C109 C114 C113 119.4(13) . . ?
C109 C114 H114 120.3 . . ?
C113 C114 H114 120.3 . . ?
C116 C115 C120 118.4(12) . . ?
C116 C115 P71 120.4(10) . . ?
C120 C115 P71 121.1(10) . . ?
C117 C116 C115 120.9(13) . . ?
C117 C116 H116 119.5 . . ?
C115 C116 H116 119.5 . . ?
C116 C117 C118 120.8(14) . . ?
C116 C117 H117 119.6 . . ?
C118 C117 H117 119.6 . . ?
C119 C118 C117 119.5(13) . . ?
C119 C118 H118 120.3 . . ?
C117 C118 H118 120.3 . . ?
C118 C119 C120 120.4(13) . . ?
C118 C119 H119 119.8 . . ?
C120 C119 H119 119.8 . . ?
C119 C120 C115 119.9(12) . . ?
C119 C120 H120 120.0 . . ?
C115 C120 H120 120.0 . . ?
C122 C121 C126 120.9(12) . . ?
C122 C121 P72 120.9(10) . . ?
C126 C121 P72 117.9(10) . . ?
C121 C122 C123 119.9(15) . . ?
C121 C122 H122 120.1 . . ?
C123 C122 H122 120.1 . . ?
C122 C123 C124 118.1(15) . . ?
C122 C123 H123 120.9 . . ?
C124 C123 H123 120.9 . . ?
C125 C124 C123 121.2(13) . . ?
C125 C124 H124 119.4 . . ?
C123 C124 H124 119.4 . . ?
C124 C125 C126 122.7(16) . . ?
C124 C125 H125 118.7 . . ?
C126 C125 H125 118.7 . . ?
C125 C126 C121 117.2(15) . . ?
C125 C126 H126 121.4 . . ?
C121 C126 H126 121.4 . . ?
C132 C127 C128 117.0(12) . . ?
C132 C127 P72 128.3(11) . . ?
C128 C127 P72 114.6(10) . . ?
C129 C128 C127 118.7(12) . . ?
C129 C128 H128 120.7 . . ?
C127 C128 H128 120.7 . . ?
C130 C129 C128 121.5(12) . . ?
C130 C129 H129 119.2 . . ?
C128 C129 H129 119.2 . . ?
C129 C130 C131 119.6(14) . . ?
C129 C130 H130 120.2 . . ?
C131 C130 H130 120.2 . . ?
C130 C131 C132 119.5(13) . . ?
C130 C131 H131 120.2 . . ?
C132 C131 H131 120.2 . . ?
C127 C132 C131 123.6(12) . . ?
C127 C132 H132 118.2 . . ?
C131 C132 H132 118.2 . . ?
Cl17 C161 Cl16 114.6(9) . . ?
Cl17 C161 H16A 108.6 . . ?
Cl16 C161 H16A 108.6 . . ?
Cl17 C161 H16B 108.6 . . ?
Cl16 C161 H16B 108.6 . . ?
H16A C161 H16B 107.6 . . ?

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
C6 N1 C2 C3 -0.6(15) . . . . ?
Ir1 N1 C2 C3 177.6(8) . . . . ?
C6 N1 C2 C7 -178.9(10) . . . . ?
Ir1 N1 C2 C7 -0.8(12) . . . . ?
N1 C2 C3 C4 4(2) . . . . ?
C7 C2 C3 C4 -177.8(13) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C3 C4 C5 C6 0.0(17) . . . . ?
C2 N1 C6 C5 -3.0(16) . . . . ?
Ir1 N1 C6 C5 179.1(8) . . . . ?
C4 C5 C6 N1 3.3(17) . . . . ?
C3 C2 C7 C8 -179.8(11) . . . . ?
N1 C2 C7 C8 -1.7(15) . . . . ?
C3 C2 C7 C12 1.5(19) . . . . ?
N1 C2 C7 C12 179.7(10) . . . . ?
C12 C7 C8 C9 -0.4(17) . . . . ?
C2 C7 C8 C9 -179.1(10) . . . . ?
C12 C7 C8 Ir1 -178.0(9) . . . . ?
C2 C7 C8 Ir1 3.4(13) . . . . ?
C7 C8 C9 C10 -0.9(18) . . . . ?
Ir1 C8 C9 C10 176.3(10) . . . . ?
C8 C9 C10 C11 3(2) . . . . ?
C9 C10 C11 C12 -5(2) . . . . ?
C10 C11 C12 C7 3(2) . . . . ?
C8 C7 C12 C11 -0.8(18) . . . . ?
C2 C7 C12 C11 177.7(12) . . . . ?
C18 N13 C14 C15 2.9(17) . . . . ?
Ir1 N13 C14 C15 -179.3(9) . . . . ?
C18 N13 C14 C19 -175.4(10) . . . . ?
Ir1 N13 C14 C19 2.4(13) . . . . ?
N13 C14 C15 C16 -1.8(19) . . . . ?
C19 C14 C15 C16 176.4(12) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C14 N13 C18 C17 -2.7(19) . . . . ?
Ir1 N13 C18 C17 179.9(10) . . . . ?
C16 C17 C18 N13 1(2) . . . . ?
N13 C14 C19 C24 177.6(11) . . . . ?
C15 C14 C19 C24 -0.7(19) . . . . ?
N13 C14 C19 C20 0.6(16) . . . . ?
C15 C14 C19 C20 -177.6(12) . . . . ?
C24 C19 C20 C21 -2.1(18) . . . . ?
C14 C19 C20 C21 174.9(10) . . . . ?
C24 C19 C20 Ir1 179.7(9) . . . . ?
C14 C19 C20 Ir1 -3.3(13) . . . . ?
C19 C20 C21 C22 1.0(17) . . . . ?
Ir1 C20 C21 C22 178.9(9) . . . . ?
C20 C21 C22 C23 1.1(19) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C22 C23 C24 C19 1(2) . . . . ?
C20 C19 C24 C23 1.1(19) . . . . ?
C14 C19 C24 C23 -175.6(12) . . . . ?
C39 P1 C25 C38 14.6(10) . . . . ?
C45 P1 C25 C38 -90.1(10) . . . . ?
Ir1 P1 C25 C38 137.4(8) . . . . ?
C39 P1 C25 C26 -167.0(8) . . . . ?
C45 P1 C25 C26 88.4(9) . . . . ?
Ir1 P1 C25 C26 -44.1(9) . . . . ?
C38 C25 C26 C35 -10.0(15) . . . . ?
P1 C25 C26 C35 171.5(8) . . . . ?
C38 C25 C26 O27 171.5(9) . . . . ?
P1 C25 C26 O27 -7.1(12) . . . . ?
C28 O27 C26 C35 -40.3(12) . . . . ?
C28 O27 C26 C25 138.3(9) . . . . ?
C26 O27 C28 C29 -145.3(9) . . . . ?
C26 O27 C28 C33 36.4(12) . . . . ?
C33 C28 C29 C30 3.1(16) . . . . ?
O27 C28 C29 C30 -175.1(9) . . . . ?
C33 C28 C29 P2 -180.0(8) . . . . ?
O27 C28 C29 P2 1.8(12) . . . . ?
C51 P2 C29 C28 -174.4(8) . . . . ?
C57 P2 C29 C28 -72.6(9) . . . . ?
Ir1 P2 C29 C28 63.4(8) . . . . ?
C51 P2 C29 C30 2.0(12) . . . . ?
C57 P2 C29 C30 103.9(11) . . . . ?
Ir1 P2 C29 C30 -120.1(10) . . . . ?
C28 C29 C30 C31 -4.0(16) . . . . ?
P2 C29 C30 C31 179.6(9) . . . . ?
C29 C30 C31 C32 2.7(18) . . . . ?
C30 C31 C32 C33 -0.1(18) . . . . ?
C31 C32 C33 C28 -1.0(16) . . . . ?
C31 C32 C33 N34 178.9(11) . . . . ?
C29 C28 C33 C32 -0.6(16) . . . . ?
O27 C28 C33 C32 177.6(9) . . . . ?
C29 C28 C33 N34 179.5(10) . . . . ?
O27 C28 C33 N34 -2.2(14) . . . . ?
C35 N34 C33 C32 150.0(11) . . . . ?
C35 N34 C33 C28 -30.1(14) . . . . ?
C25 C26 C35 C36 8.0(16) . . . . ?
O27 C26 C35 C36 -173.5(9) . . . . ?
C25 C26 C35 N34 -169.6(10) . . . . ?
O27 C26 C35 N34 8.9(14) . . . . ?
C33 N34 C35 C36 -150.7(11) . . . . ?
C33 N34 C35 C26 26.7(14) . . . . ?
C26 C35 C36 C37 -1.8(16) . . . . ?
N34 C35 C36 C37 175.6(10) . . . . ?
C35 C36 C37 C38 -2.0(17) . . . . ?
C36 C37 C38 C25 -0.1(17) . . . . ?
C26 C25 C38 C37 5.9(16) . . . . ?
P1 C25 C38 C37 -175.7(9) . . . . ?
C45 P1 C39 C44 -11.0(12) . . . . ?
C25 P1 C39 C44 -115.0(11) . . . . ?
Ir1 P1 C39 C44 116.9(10) . . . . ?
C45 P1 C39 C40 168.4(9) . . . . ?
C25 P1 C39 C40 64.4(10) . . . . ?
Ir1 P1 C39 C40 -63.7(10) . . . . ?
C44 C39 C40 C41 -2.6(18) . . . . ?
P1 C39 C40 C41 177.9(10) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C40 C41 C42 C43 0(2) . . . . ?
C41 C42 C43 C44 0(3) . . . . ?
C40 C39 C44 C43 3(2) . . . . ?
P1 C39 C44 C43 -177.7(12) . . . . ?
C42 C43 C44 C39 -2(2) . . . . ?
C39 P1 C45 C46 70.0(10) . . . . ?
C25 P1 C45 C46 172.8(10) . . . . ?
Ir1 P1 C45 C46 -53.8(11) . . . . ?
C39 P1 C45 C50 -114.5(10) . . . . ?
C25 P1 C45 C50 -11.7(11) . . . . ?
Ir1 P1 C45 C50 121.7(9) . . . . ?
C50 C45 C46 C47 1.7(18) . . . . ?
P1 C45 C46 C47 177.2(9) . . . . ?
C45 C46 C47 C48 -1.7(19) . . . . ?
C46 C47 C48 C49 2(2) . . . . ?
C47 C48 C49 C50 -2(2) . . . . ?
C48 C49 C50 C45 2(2) . . . . ?
C46 C45 C50 C49 -1.9(18) . . . . ?
P1 C45 C50 C49 -177.5(10) . . . . ?
C57 P2 C51 C56 33.9(11) . . . . ?
C29 P2 C51 C56 134.8(10) . . . . ?
Ir1 P2 C51 C56 -102.4(10) . . . . ?
C57 P2 C51 C52 -152.0(10) . . . . ?
C29 P2 C51 C52 -51.1(11) . . . . ?
Ir1 P2 C51 C52 71.7(10) . . . . ?
C56 C51 C52 C53 -0.2(18) . . . . ?
P2 C51 C52 C53 -174.5(10) . . . . ?
C51 C52 C53 C54 0(2) . . . . ?
C52 C53 C54 C55 -3(2) . . . . ?
C53 C54 C55 C56 6(3) . . . . ?
C52 C51 C56 C55 2.9(19) . . . . ?
P2 C51 C56 C55 177.2(11) . . . . ?
C54 C55 C56 C51 -6(2) . . . . ?
C51 P2 C57 C62 -129.8(10) . . . . ?
C29 P2 C57 C62 124.0(10) . . . . ?
Ir1 P2 C57 C62 -3.0(12) . . . . ?
C51 P2 C57 C58 52.3(11) . . . . ?
C29 P2 C57 C58 -53.9(10) . . . . ?
Ir1 P2 C57 C58 179.1(8) . . . . ?
C62 C57 C58 C59 6.4(19) . . . . ?
P2 C57 C58 C59 -175.6(11) . . . . ?
C57 C58 C59 C60 -5(2) . . . . ?
C58 C59 C60 C61 0(2) . . . . ?
C59 C60 C61 C62 2(2) . . . . ?
C58 C57 C62 C61 -4.1(18) . . . . ?
P2 C57 C62 C61 178.1(10) . . . . ?
C60 C61 C62 C57 0(2) . . . . ?
C76 N71 C72 C73 4.0(15) . . . . ?
Ir71 N71 C72 C73 -175.5(9) . . . . ?
C76 N71 C72 C77 -177.2(10) . . . . ?
Ir71 N71 C72 C77 3.3(12) . . . . ?
N71 C72 C73 C74 0(2) . . . . ?
C77 C72 C73 C74 -178.8(13) . . . . ?
C72 C73 C74 C75 -4(2) . . . . ?
C73 C74 C75 C76 4.7(19) . . . . ?
C72 N71 C76 C75 -3.4(17) . . . . ?
Ir71 N71 C76 C75 176.1(9) . . . . ?
C74 C75 C76 N71 -1.1(19) . . . . ?
N71 C72 C77 C78 -6.8(15) . . . . ?
C73 C72 C77 C78 171.8(12) . . . . ?
N71 C72 C77 C82 178.3(11) . . . . ?
C73 C72 C77 C82 -3(2) . . . . ?
C82 C77 C78 C79 0.0(17) . . . . ?
C72 C77 C78 C79 -175.1(10) . . . . ?
C82 C77 C78 Ir71 -178.0(9) . . . . ?
C72 C77 C78 Ir71 6.9(13) . . . . ?
C77 C78 C79 C80 1.3(17) . . . . ?
Ir71 C78 C79 C80 179.0(9) . . . . ?
C78 C79 C80 C81 -2.0(19) . . . . ?
C79 C80 C81 C82 1(2) . . . . ?
C80 C81 C82 C77 0(2) . . . . ?
C78 C77 C82 C81 -1(2) . . . . ?
C72 C77 C82 C81 174.2(12) . . . . ?
C88 N83 C84 C85 1.9(17) . . . . ?
Ir71 N83 C84 C85 180.0(9) . . . . ?
C88 N83 C84 C89 -174.4(11) . . . . ?
Ir71 N83 C84 C89 3.7(13) . . . . ?
N83 C84 C85 C86 1(2) . . . . ?
C89 C84 C85 C86 177.1(13) . . . . ?
C84 C85 C86 C87 -4(2) . . . . ?
C85 C86 C87 C88 4(2) . . . . ?
C84 N83 C88 C87 -2.1(19) . . . . ?
Ir71 N83 C88 C87 -179.9(9) . . . . ?
C86 C87 C88 N83 -1(2) . . . . ?
N83 C84 C89 C90 -4.2(16) . . . . ?
C85 C84 C89 C90 179.7(12) . . . . ?
N83 C84 C89 C94 175.3(10) . . . . ?
C85 C84 C89 C94 -1(2) . . . . ?
C84 C89 C90 C91 173.0(10) . . . . ?
C94 C89 C90 C91 -6.6(17) . . . . ?
C84 C89 C90 Ir71 2.6(13) . . . . ?
C94 C89 C90 Ir71 -176.9(9) . . . . ?
C89 C90 C91 C92 8.9(18) . . . . ?
Ir71 C90 C91 C92 177.6(9) . . . . ?
C90 C91 C92 C93 -6(2) . . . . ?
C91 C92 C93 C94 0(2) . . . . ?
C92 C93 C94 C89 2(2) . . . . ?
C90 C89 C94 C93 1(2) . . . . ?
C84 C89 C94 C93 -178.3(13) . . . . ?
C115 P71 C95 C108 -93.4(11) . . . . ?
C109 P71 C95 C108 10.7(12) . . . . ?
Ir71 P71 C95 C108 133.7(9) . . . . ?
C115 P71 C95 C96 91.2(10) . . . . ?
C109 P71 C95 C96 -164.8(10) . . . . ?
Ir71 P71 C95 C96 -41.7(11) . . . . ?
C108 C95 C96 C105 -6.4(18) . . . . ?
P71 C95 C96 C105 169.4(9) . . . . ?
C108 C95 C96 O97 174.3(10) . . . . ?
P71 C95 C96 O97 -9.9(14) . . . . ?
C98 O97 C96 C105 -35.3(14) . . . . ?
C98 O97 C96 C95 144.1(10) . . . . ?
C96 O97 C98 C103 33.3(14) . . . . ?
C96 O97 C98 C99 -147.4(10) . . . . ?
C103 C98 C99 C100 4.3(17) . . . . ?
O97 C98 C99 C100 -174.9(10) . . . . ?
C103 C98 C99 P72 -178.6(10) . . . . ?
O97 C98 C99 P72 2.1(13) . . . . ?
C127 P72 C99 C100 102.9(12) . . . . ?
C121 P72 C99 C100 -3.6(12) . . . . ?
Ir71 P72 C99 C100 -123.2(10) . . . . ?
C127 P72 C99 C98 -73.7(10) . . . . ?
C121 P72 C99 C98 179.8(9) . . . . ?
Ir71 P72 C99 C98 60.2(9) . . . . ?
C98 C99 C100 C101 -3.7(17) . . . . ?
P72 C99 C100 C101 179.6(10) . . . . ?
C99 C100 C101 C102 2(2) . . . . ?
C100 C101 C102 C103 0(2) . . . . ?
C99 C98 C103 N104 178.8(11) . . . . ?
O97 C98 C103 N104 -1.9(17) . . . . ?
C99 C98 C103 C102 -2.7(18) . . . . ?
O97 C98 C103 C102 176.5(10) . . . . ?
C105 N104 C103 C98 -28.0(16) . . . . ?
C105 N104 C103 C102 153.6(11) . . . . ?
C101 C102 C103 C98 0.4(18) . . . . ?
C101 C102 C103 N104 178.8(12) . . . . ?
C95 C96 C105 C106 6.6(18) . . . . ?
O97 C96 C105 C106 -174.2(10) . . . . ?
C95 C96 C105 N104 -173.0(11) . . . . ?
O97 C96 C105 N104 6.3(16) . . . . ?
C103 N104 C105 C106 -153.9(12) . . . . ?
C103 N104 C105 C96 25.6(16) . . . . ?
C96 C105 C106 C107 -1.3(18) . . . . ?
N104 C105 C106 C107 178.2(12) . . . . ?
C105 C106 C107 C108 -4(2) . . . . ?
C106 C107 C108 C95 4(2) . . . . ?
C96 C95 C108 C107 0.9(18) . . . . ?
P71 C95 C108 C107 -174.5(10) . . . . ?
C115 P71 C109 C110 173.8(9) . . . . ?
C95 P71 C109 C110 69.6(10) . . . . ?
Ir71 P71 C109 C110 -58.4(10) . . . . ?
C115 P71 C109 C114 -4.0(11) . . . . ?
C95 P71 C109 C114 -108.3(10) . . . . ?
Ir71 P71 C109 C114 123.7(9) . . . . ?
C114 C109 C110 C111 0.7(18) . . . . ?
P71 C109 C110 C111 -177.3(10) . . . . ?
C109 C110 C111 C112 0.5(19) . . . . ?
C110 C111 C112 C113 -2(2) . . . . ?
C111 C112 C113 C114 3(2) . . . . ?
C110 C109 C114 C113 0.0(17) . . . . ?
P71 C109 C114 C113 177.8(9) . . . . ?
C112 C113 C114 C109 -1.9(19) . . . . ?
C109 P71 C115 C116 67.7(9) . . . . ?
C95 P71 C115 C116 169.0(9) . . . . ?
Ir71 P71 C115 C116 -56.8(9) . . . . ?
C109 P71 C115 C120 -112.6(9) . . . . ?
C95 P71 C115 C120 -11.2(9) . . . . ?
Ir71 P71 C115 C120 123.0(8) . . . . ?
C120 C115 C116 C117 -2.5(16) . . . . ?
P71 C115 C116 C117 177.3(9) . . . . ?
C115 C116 C117 C118 1.4(18) . . . . ?
C116 C117 C118 C119 0.2(19) . . . . ?
C117 C118 C119 C120 -0.6(18) . . . . ?
C118 C119 C120 C115 -0.6(17) . . . . ?
C116 C115 C120 C119 2.1(15) . . . . ?
P71 C115 C120 C119 -177.7(8) . . . . ?
C99 P72 C121 C122 -45.8(10) . . . . ?
C127 P72 C121 C122 -148.2(9) . . . . ?
Ir71 P72 C121 C122 76.3(9) . . . . ?
C99 P72 C121 C126 139.8(9) . . . . ?
C127 P72 C121 C126 37.4(9) . . . . ?
Ir71 P72 C121 C126 -98.1(8) . . . . ?
C126 C121 C122 C123 0.5(16) . . . . ?
P72 C121 C122 C123 -173.7(9) . . . . ?
C121 C122 C123 C124 -0.5(17) . . . . ?
C122 C123 C124 C125 0.6(19) . . . . ?
C123 C124 C125 C126 -1(2) . . . . ?
C124 C125 C126 C121 0.7(18) . . . . ?
C122 C121 C126 C125 -0.6(16) . . . . ?
P72 C121 C126 C125 173.8(9) . . . . ?
C99 P72 C127 C132 116.4(12) . . . . ?
C121 P72 C127 C132 -135.9(12) . . . . ?
Ir71 P72 C127 C132 -9.7(14) . . . . ?
C99 P72 C127 C128 -67.4(10) . . . . ?
C121 P72 C127 C128 40.3(10) . . . . ?
Ir71 P72 C127 C128 166.5(7) . . . . ?
C132 C127 C128 C129 -2.6(18) . . . . ?
P72 C127 C128 C129 -179.3(10) . . . . ?
C127 C128 C129 C130 3(2) . . . . ?
C128 C129 C130 C131 -2(2) . . . . ?
C129 C130 C131 C132 2(2) . . . . ?
C128 C127 C132 C131 2.3(19) . . . . ?
P72 C127 C132 C131 178.5(10) . . . . ?
C130 C131 C132 C127 -2(2) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/hexane'
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1423255'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-04-28
_audit_creation_method           'by CrystalStructure 4.1'

# start Validation Reply Form
_vrf_PLAT601_2a                  
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        222 Ang3  
RESPONSE: Likely occupied by further poorly ordered solvent molecules.
;
_vrf_PLAT971_2a                  
;
PROBLEM: Check Calcd Residual Density  0.93A From     Ir1       3.62 eA-3  
RESPONSE: All crystals were of relatively low quality, and diffracted poorly at
 higher angles, the best available was chosen.  These peaks likely arise from
 Fourier truncation errors, and are generally not statistically significant,
 given the presence of iridium.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C83.5 H79 Cl F6 Ir N2 O2 P3'
_chemical_formula_moiety         
'C79 H68 Ir N2 O P2, F6 P, C4 H10 O, 0.5(C H2 Cl2)'
_chemical_formula_weight         1577.14
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.853(3)
_cell_length_b                   14.837(3)
_cell_length_c                   20.906(5)
_cell_angle_alpha                73.489(6)
_cell_angle_beta                 89.1446(10)
_cell_angle_gamma                86.741(12)
_cell_volume                     3816.2(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3603
_cell_measurement_theta_min      18.90
_cell_measurement_theta_max      47.10
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1606.00
_exptl_absorpt_coefficient_mu    4.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_T_max  0.954

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            39525
_diffrn_reflns_av_R_equivalents  0.1229
_diffrn_reflns_theta_max         68.433
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             13591
_reflns_number_gt                9896
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.2034
_refine_ls_wR_factor_gt          0.1971
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13591
_refine_ls_number_parameters     911
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1215P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         3.46
_refine_diff_density_min         -1.80
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Ir Ir -4.7710 6.5667
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.2955 0.4335
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.24805(3) 0.03703(2) 0.22974(2) 0.04714(14) Uani 1 1 d . . . . .
Cl10 Cl 0.7531(8) 0.2213(7) 0.3867(6) 0.146(3) Uani 0.5 1 d . . P . .
Cl11 Cl 0.5826(8) 0.3323(10) 0.4295(6) 0.172(5) Uani 0.5 1 d . . P . .
P1 P 0.14003(14) 0.02868(13) 0.13191(10) 0.0458(4) Uani 1 1 d . . . . .
P2 P 0.12695(15) 0.13335(14) 0.28026(10) 0.0491(4) Uani 1 1 d . . . . .
P91 P 0.7260(2) 0.60943(18) 0.21763(17) 0.0792(7) Uani 1 1 d . . . . .
F91 F 0.8485(5) 0.6113(5) 0.2045(4) 0.105(2) Uani 1 1 d . . . . .
F92 F 0.7461(7) 0.5194(5) 0.2794(5) 0.120(3) Uani 1 1 d . . . . .
F93 F 0.7163(6) 0.5437(5) 0.1711(5) 0.119(3) Uani 1 1 d . . . . .
F94 F 0.6050(6) 0.6080(6) 0.2301(6) 0.130(3) Uani 1 1 d . . . . .
F95 F 0.7078(6) 0.7018(4) 0.1554(4) 0.0947(19) Uani 1 1 d . . . . .
F96 F 0.7371(7) 0.6772(5) 0.2643(4) 0.112(2) Uani 1 1 d . . . . .
O45 O -0.0309(4) 0.0631(4) 0.2192(3) 0.0489(12) Uani 1 1 d . . . . .
O113 O 0.2738(11) 0.5298(14) 0.2222(7) 0.174(6) Uani 1 1 d . . . . .
N1 N 0.3302(5) 0.1429(4) 0.1668(3) 0.0478(14) Uani 1 1 d . . . . .
N22 N 0.2025(6) -0.0807(5) 0.3006(3) 0.0554(16) Uani 1 1 d . . . . .
C2 C 0.4125(5) 0.1131(5) 0.1347(4) 0.0471(17) Uani 1 1 d . . . . .
C3 C 0.4783(6) 0.1784(6) 0.0966(4) 0.0545(19) Uani 1 1 d . . . . .
H3 H 0.5324 0.1572 0.0721 0.065 Uiso 1 1 calc R U . . .
C4 C 0.4683(7) 0.2735(6) 0.0929(5) 0.057(2) Uani 1 1 d . . . . .
C5 C 0.3840(6) 0.2997(6) 0.1281(5) 0.056(2) Uani 1 1 d . . . . .
H5 H 0.3735 0.3637 0.1278 0.067 Uiso 1 1 calc R U . . .
C6 C 0.3178(6) 0.2372(5) 0.1622(4) 0.0519(18) Uani 1 1 d . . . . .
H6 H 0.2602 0.2587 0.1839 0.062 Uiso 1 1 calc R U . . .
C7 C 0.4287(6) 0.0105(5) 0.1480(4) 0.0488(17) Uani 1 1 d . . . . .
C8 C 0.3657(5) -0.0422(5) 0.1978(4) 0.0493(18) Uani 1 1 d . . . . .
C9 C 0.3902(7) -0.1370(6) 0.2223(5) 0.061(2) Uani 1 1 d . . . . .
H9 H 0.3525 -0.1739 0.2590 0.073 Uiso 1 1 calc R U . . .
C10 C 0.4720(7) -0.1795(6) 0.1926(5) 0.066(2) Uani 1 1 d . . . . .
H10 H 0.4894 -0.2450 0.2098 0.079 Uiso 1 1 calc R U . . .
C11 C 0.5264(7) -0.1265(6) 0.1393(6) 0.066(2) Uani 1 1 d . . . . .
H11 H 0.5778 -0.1562 0.1178 0.079 Uiso 1 1 calc R U . . .
C12 C 0.5068(7) -0.0316(6) 0.1170(5) 0.062(2) Uani 1 1 d . . . . .
H12 H 0.5456 0.0055 0.0810 0.074 Uiso 1 1 calc R U . . .
C13 C 0.5498(6) 0.3381(6) 0.0566(5) 0.056(2) Uani 1 1 d . . . . .
C14 C 0.6289(7) 0.3596(7) 0.0944(5) 0.067(2) Uani 1 1 d . . . . .
C15 C 0.7080(7) 0.4138(7) 0.0583(6) 0.070(3) Uani 1 1 d . . . . .
H15 H 0.7616 0.4310 0.0826 0.084 Uiso 1 1 calc R U . . .
C16 C 0.7122(7) 0.4433(6) -0.0098(6) 0.066(2) Uani 1 1 d . . . . .
C17 C 0.6319(7) 0.4219(6) -0.0453(6) 0.068(2) Uani 1 1 d . . . . .
H17 H 0.6322 0.4434 -0.0926 0.081 Uiso 1 1 calc R U . . .
C18 C 0.5499(7) 0.3687(6) -0.0123(5) 0.062(2) Uani 1 1 d . . . . .
C19 C 0.6315(9) 0.3273(9) 0.1695(6) 0.087(3) Uani 1 1 d . . . . .
H19A H 0.6257 0.2590 0.1849 0.104 Uiso 1 1 calc R U . . .
H19B H 0.5731 0.3584 0.1871 0.104 Uiso 1 1 calc R U . . .
H19C H 0.6973 0.3436 0.1853 0.104 Uiso 1 1 calc R U . . .
C20 C 0.8013(8) 0.4980(7) -0.0457(6) 0.079(3) Uani 1 1 d . . . . .
H20A H 0.8655 0.4769 -0.0197 0.094 Uiso 1 1 calc R U . . .
H20B H 0.7864 0.5653 -0.0510 0.094 Uiso 1 1 calc R U . . .
H20C H 0.8101 0.4876 -0.0898 0.094 Uiso 1 1 calc R U . . .
C21 C 0.4655(9) 0.3455(9) -0.0543(6) 0.082(3) Uani 1 1 d . . . . .
H21A H 0.3982 0.3737 -0.0450 0.099 Uiso 1 1 calc R U . . .
H21B H 0.4615 0.2770 -0.0435 0.099 Uiso 1 1 calc R U . . .
H21C H 0.4822 0.3708 -0.1017 0.099 Uiso 1 1 calc R U . . .
C23 C 0.2619(7) -0.1085(6) 0.3565(3) 0.0523(19) Uani 1 1 d . . . . .
C24 C 0.2380(8) -0.1892(7) 0.4093(5) 0.069(2) Uani 1 1 d . . . . .
H24 H 0.2806 -0.2073 0.4481 0.083 Uiso 1 1 calc R U . . .
C25 C 0.1533(9) -0.2422(7) 0.4054(5) 0.073(3) Uani 1 1 d . . . . .
C26 C 0.0938(8) -0.2110(7) 0.3461(5) 0.070(2) Uani 1 1 d . . . . .
H26 H 0.0353 -0.2443 0.3403 0.084 Uiso 1 1 calc R U . . .
C27 C 0.1207(7) -0.1323(6) 0.2967(5) 0.057(2) Uani 1 1 d . . . . .
H27 H 0.0792 -0.1132 0.2574 0.069 Uiso 1 1 calc R U . . .
C28 C 0.3479(7) -0.0524(7) 0.3580(4) 0.060(2) Uani 1 1 d . . . . .
C29 C 0.3559(6) 0.0298(6) 0.3035(4) 0.0509(18) Uani 1 1 d . . . . .
C30 C 0.4297(7) 0.0906(7) 0.3046(4) 0.061(2) Uani 1 1 d . . . . .
H30 H 0.4337 0.1465 0.2687 0.073 Uiso 1 1 calc R U . . .
C31 C 0.5007(7) 0.0729(8) 0.3578(5) 0.072(3) Uani 1 1 d . . . . .
H31 H 0.5517 0.1167 0.3579 0.086 Uiso 1 1 calc R U . . .
C32 C 0.4960(7) -0.0088(9) 0.4102(5) 0.076(3) Uani 1 1 d . . . . .
H32 H 0.5452 -0.0217 0.4456 0.091 Uiso 1 1 calc R U . . .
C33 C 0.4211(8) -0.0704(9) 0.4110(5) 0.079(3) Uani 1 1 d . . . . .
H33 H 0.4178 -0.1259 0.4473 0.095 Uiso 1 1 calc R U . . .
C34 C 0.1253(10) -0.3234(7) 0.4621(5) 0.078(3) Uani 1 1 d . . . . .
C35 C 0.0442(11) -0.3128(9) 0.5056(6) 0.092(3) Uani 1 1 d . . . . .
C36 C 0.0203(12) -0.3879(11) 0.5589(7) 0.106(4) Uani 1 1 d . . . . .
H36 H -0.0350 -0.3804 0.5879 0.127 Uiso 1 1 calc R U . . .
C37 C 0.0751(15) -0.4737(11) 0.5709(8) 0.112(5) Uani 1 1 d . . . . .
C38 C 0.1533(14) -0.4849(10) 0.5282(9) 0.117(5) Uani 1 1 d . . . . .
H38 H 0.1910 -0.5440 0.5361 0.141 Uiso 1 1 calc R U . . .
C39 C 0.1789(12) -0.4098(9) 0.4723(8) 0.103(4) Uani 1 1 d . . . . .
C40 C -0.0191(13) -0.2193(10) 0.4931(8) 0.121(5) Uani 1 1 d . . . . .
H40A H -0.0712 -0.2239 0.5285 0.146 Uiso 1 1 calc R U . . .
H40B H -0.0543 -0.2047 0.4498 0.146 Uiso 1 1 calc R U . . .
H40C H 0.0275 -0.1693 0.4931 0.146 Uiso 1 1 calc R U . . .
C41 C 0.0451(15) -0.5538(11) 0.6308(8) 0.139(7) Uani 1 1 d . . . . .
H41A H -0.0045 -0.5922 0.6168 0.167 Uiso 1 1 calc R U . . .
H41B H 0.0130 -0.5276 0.6650 0.167 Uiso 1 1 calc R U . . .
H41C H 0.1077 -0.5929 0.6493 0.167 Uiso 1 1 calc R U . . .
C42 C 0.2618(16) -0.4259(12) 0.4267(10) 0.142(6) Uani 1 1 d . . . . .
H42A H 0.3211 -0.3885 0.4295 0.171 Uiso 1 1 calc R U . . .
H42B H 0.2350 -0.4070 0.3808 0.171 Uiso 1 1 calc R U . . .
H42C H 0.2843 -0.4928 0.4392 0.171 Uiso 1 1 calc R U . . .
C43 C 0.0135(6) -0.0275(5) 0.1455(4) 0.0470(17) Uani 1 1 d . . . . .
C44 C -0.0575(6) -0.0062(5) 0.1899(4) 0.0481(17) Uani 1 1 d . . . . .
C46 C -0.0551(6) 0.0443(5) 0.2858(4) 0.0517(18) Uani 1 1 d . . . . .
C47 C 0.0139(6) 0.0724(6) 0.3257(4) 0.0510(18) Uani 1 1 d . . . . .
C48 C -0.0122(7) 0.0598(7) 0.3914(4) 0.061(2) Uani 1 1 d . . . . .
H48 H 0.0331 0.0795 0.4197 0.074 Uiso 1 1 calc R U . . .
C49 C -0.1032(8) 0.0191(7) 0.4167(5) 0.070(2) Uani 1 1 d . . . . .
H49 H -0.1204 0.0116 0.4622 0.084 Uiso 1 1 calc R U . . .
C50 C -0.1703(7) -0.0113(7) 0.3765(5) 0.068(2) Uani 1 1 d . . . . .
H50 H -0.2314 -0.0419 0.3949 0.082 Uiso 1 1 calc R U . . .
C51 C -0.1475(7) 0.0033(6) 0.3088(5) 0.059(2) Uani 1 1 d . . . . .
C52 C -0.2201(7) -0.0187(6) 0.2582(5) 0.059(2) Uani 1 1 d . . . . .
C53 C -0.1488(6) -0.0524(6) 0.2092(4) 0.0525(18) Uani 1 1 d . . . . .
C54 C -0.1703(6) -0.1230(6) 0.1813(5) 0.057(2) Uani 1 1 d . . . . .
H54 H -0.2311 -0.1572 0.1941 0.069 Uiso 1 1 calc R U . . .
C55 C -0.1019(7) -0.1443(6) 0.1340(4) 0.056(2) Uani 1 1 d . . . . .
H55 H -0.1181 -0.1922 0.1143 0.067 Uiso 1 1 calc R U . . .
C56 C -0.0120(6) -0.0974(6) 0.1154(4) 0.0519(18) Uani 1 1 d . . . . .
H56 H 0.0327 -0.1120 0.0827 0.062 Uiso 1 1 calc R U . . .
C57 C -0.2826(8) 0.0735(8) 0.2207(5) 0.071(2) Uani 1 1 d . . . . .
H57A H -0.3327 0.0596 0.1904 0.085 Uiso 1 1 calc R U . . .
H57B H -0.2345 0.1191 0.1950 0.085 Uiso 1 1 calc R U . . .
H57C H -0.3200 0.0998 0.2531 0.085 Uiso 1 1 calc R U . . .
C58 C -0.2957(8) -0.0949(7) 0.2926(5) 0.072(3) Uani 1 1 d . . . . .
H58A H -0.2557 -0.1521 0.3174 0.086 Uiso 1 1 calc R U . . .
H58B H -0.3388 -0.1091 0.2588 0.086 Uiso 1 1 calc R U . . .
H58C H -0.3406 -0.0718 0.3236 0.086 Uiso 1 1 calc R U . . .
C59 C 0.1062(6) 0.1413(5) 0.0682(4) 0.0478(17) Uani 1 1 d . . . . .
C60 C 0.1862(6) 0.1972(5) 0.0351(4) 0.0506(18) Uani 1 1 d . . . . .
H60 H 0.2570 0.1771 0.0454 0.061 Uiso 1 1 calc R U . . .
C61 C 0.1616(7) 0.2807(6) -0.0120(4) 0.0558(19) Uani 1 1 d . . . . .
H61 H 0.2157 0.3190 -0.0340 0.067 Uiso 1 1 calc R U . . .
C62 C 0.0587(7) 0.3097(6) -0.0279(5) 0.058(2) Uani 1 1 d . . . . .
H62 H 0.0426 0.3677 -0.0607 0.070 Uiso 1 1 calc R U . . .
C63 C -0.0199(7) 0.2555(6) 0.0032(5) 0.061(2) Uani 1 1 d . . . . .
H63 H -0.0904 0.2757 -0.0081 0.073 Uiso 1 1 calc R U . . .
C64 C 0.0036(6) 0.1706(5) 0.0513(4) 0.0529(19) Uani 1 1 d . . . . .
H64 H -0.0510 0.1326 0.0727 0.063 Uiso 1 1 calc R U . . .
C65 C 0.2034(6) -0.0424(6) 0.0814(4) 0.0482(17) Uani 1 1 d . . . . .
C66 C 0.2323(6) -0.1359(6) 0.1134(4) 0.0525(18) Uani 1 1 d . . . . .
H66 H 0.2269 -0.1588 0.1606 0.063 Uiso 1 1 calc R U . . .
C67 C 0.2691(6) -0.1962(6) 0.0768(5) 0.059(2) Uani 1 1 d . . . . .
H67 H 0.2889 -0.2600 0.0990 0.071 Uiso 1 1 calc R U . . .
C68 C 0.2767(6) -0.1634(7) 0.0085(5) 0.062(2) Uani 1 1 d . . . . .
H68 H 0.3008 -0.2051 -0.0163 0.074 Uiso 1 1 calc R U . . .
C69 C 0.2502(6) -0.0720(7) -0.0238(5) 0.059(2) Uani 1 1 d . . . . .
H69 H 0.2563 -0.0501 -0.0710 0.071 Uiso 1 1 calc R U . . .
C70 C 0.2140(6) -0.0101(6) 0.0119(4) 0.0535(18) Uani 1 1 d . . . . .
H70 H 0.1965 0.0539 -0.0108 0.064 Uiso 1 1 calc R U . . .
C71 C 0.1951(7) 0.1708(7) 0.3442(5) 0.062(2) Uani 1 1 d . . . . .
C72 C 0.2244(7) 0.1041(8) 0.4047(5) 0.071(2) Uani 1 1 d . . . . .
H72 H 0.2042 0.0411 0.4138 0.085 Uiso 1 1 calc R U . . .
C73 C 0.2821(9) 0.1299(13) 0.4504(6) 0.102(4) Uani 1 1 d . . . . .
H73 H 0.2996 0.0842 0.4914 0.122 Uiso 1 1 calc R U . . .
C74 C 0.3143(11) 0.2155(15) 0.4401(8) 0.119(6) Uani 1 1 d . . . . .
H74 H 0.3569 0.2305 0.4720 0.143 Uiso 1 1 calc R U . . .
C75 C 0.2849(11) 0.2829(12) 0.3819(8) 0.110(5) Uani 1 1 d . . . . .
H75 H 0.3043 0.3458 0.3747 0.132 Uiso 1 1 calc R U . . .
C76 C 0.2267(8) 0.2595(8) 0.3334(6) 0.079(3) Uani 1 1 d . . . . .
H76 H 0.2093 0.3060 0.2928 0.095 Uiso 1 1 calc R U . . .
C77 C 0.0552(6) 0.2450(6) 0.2367(4) 0.0543(19) Uani 1 1 d . . . . .
C78 C -0.0086(8) 0.2893(7) 0.2747(5) 0.070(2) Uani 1 1 d . . . . .
H78 H -0.0126 0.2622 0.3216 0.084 Uiso 1 1 calc R U . . .
C79 C -0.0657(8) 0.3714(7) 0.2452(6) 0.073(3) Uani 1 1 d . . . . .
H79 H -0.1083 0.4010 0.2717 0.088 Uiso 1 1 calc R U . . .
C80 C -0.0611(7) 0.4114(6) 0.1765(6) 0.069(2) Uani 1 1 d . . . . .
H80 H -0.0996 0.4686 0.1558 0.083 Uiso 1 1 calc R U . . .
C81 C 0.0006(7) 0.3664(6) 0.1388(5) 0.062(2) Uani 1 1 d . . . . .
H81 H 0.0035 0.3927 0.0918 0.075 Uiso 1 1 calc R U . . .
C82 C 0.0586(6) 0.2832(6) 0.1686(4) 0.0555(19) Uani 1 1 d . . . . .
H82 H 0.1002 0.2530 0.1420 0.067 Uiso 1 1 calc R U . . .
C101 C 0.688(3) 0.324(2) 0.3906(16) 0.116(10) Uani 0.5 1 d . . P . .
H10A H 0.7392 0.3587 0.4084 0.139 Uiso 0.5 1 calc R U P . .
H10B H 0.6749 0.3616 0.3438 0.139 Uiso 0.5 1 calc R U P . .
C111 C 0.4363(14) 0.4563(13) 0.2471(9) 0.135(6) Uani 1 1 d . . . . .
H11A H 0.4639 0.4751 0.2015 0.162 Uiso 1 1 calc R U . . .
H11B H 0.4023 0.3967 0.2547 0.162 Uiso 1 1 calc R U . . .
H11C H 0.4936 0.4483 0.2790 0.162 Uiso 1 1 calc R U . . .
C112 C 0.3616(17) 0.5281(13) 0.2558(11) 0.142(6) Uani 1 1 d . . . . .
H11D H 0.3454 0.5162 0.3039 0.171 Uiso 1 1 calc R U . . .
H11E H 0.3923 0.5903 0.2402 0.171 Uiso 1 1 calc R U . . .
C114 C 0.203(3) 0.591(3) 0.2362(15) 0.237(16) Uani 1 1 d . . . . .
H11F H 0.2387 0.6488 0.2349 0.285 Uiso 1 1 calc R U . . .
H11G H 0.1800 0.5638 0.2828 0.285 Uiso 1 1 calc R U . . .
C115 C 0.1131(17) 0.6189(15) 0.1974(11) 0.149(7) Uani 1 1 d . . . . .
H11H H 0.0730 0.5638 0.1999 0.179 Uiso 1 1 calc R U . . .
H11I H 0.1327 0.6482 0.1510 0.179 Uiso 1 1 calc R U . . .
H11J H 0.0706 0.6644 0.2141 0.179 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N22 2.051(7) . ?
Ir1 C29 2.065(7) . ?
Ir1 N1 2.071(6) . ?
Ir1 C8 2.081(7) . ?
Ir1 P2 2.477(2) . ?
Ir1 P1 2.525(2) . ?
Cl10 C101 1.72(3) . ?
Cl11 C101 1.59(4) . ?
P1 C65 1.844(8) . ?
P1 C43 1.851(7) . ?
P1 C59 1.851(8) . ?
P2 C71 1.837(9) . ?
P2 C77 1.849(9) . ?
P2 C47 1.858(8) . ?
P91 F93 1.571(8) . ?
P91 F94 1.573(8) . ?
P91 F92 1.584(8) . ?
P91 F91 1.595(7) . ?
P91 F96 1.601(7) . ?
P91 F95 1.608(7) . ?
O45 C46 1.376(10) . ?
O45 C44 1.397(9) . ?
O113 C112 1.33(2) . ?
O113 C114 1.34(3) . ?
N1 C2 1.364(10) . ?
N1 C6 1.374(10) . ?
N22 C27 1.352(10) . ?
N22 C23 1.355(10) . ?
C2 C3 1.386(11) . ?
C2 C7 1.471(10) . ?
C3 C4 1.389(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(12) . ?
C4 C13 1.506(11) . ?
C5 C6 1.337(12) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.391(12) . ?
C7 C12 1.398(12) . ?
C8 C9 1.372(11) . ?
C9 C10 1.420(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.362(13) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.381(13) . ?
C13 C14 1.401(13) . ?
C14 C15 1.406(13) . ?
C14 C19 1.506(15) . ?
C15 C16 1.366(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(14) . ?
C16 C20 1.507(13) . ?
C17 C18 1.404(13) . ?
C17 H17 0.9500 . ?
C18 C21 1.522(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.424(12) . ?
C23 C28 1.426(12) . ?
C24 C25 1.396(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.413(14) . ?
C25 C34 1.487(14) . ?
C26 C27 1.378(12) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.420(12) . ?
C28 C33 1.421(13) . ?
C29 C30 1.351(12) . ?
C30 C31 1.406(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.362(15) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.383(17) . ?
C34 C35 1.404(17) . ?
C35 C36 1.379(17) . ?
C35 C40 1.524(19) . ?
C36 C37 1.38(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.37(2) . ?
C37 C41 1.523(18) . ?
C38 C39 1.42(2) . ?
C38 H38 0.9500 . ?
C39 C42 1.47(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.380(11) . ?
C43 C56 1.412(11) . ?
C44 C53 1.389(11) . ?
C46 C51 1.383(11) . ?
C46 C47 1.384(11) . ?
C47 C48 1.371(12) . ?
C48 C49 1.376(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.392(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.398(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.535(12) . ?
C52 C53 1.535(12) . ?
C52 C58 1.543(12) . ?
C52 C57 1.554(14) . ?
C53 C54 1.377(11) . ?
C54 C55 1.405(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(11) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C64 1.383(11) . ?
C59 C60 1.404(11) . ?
C60 C61 1.370(11) . ?
C60 H60 0.9500 . ?
C61 C62 1.383(12) . ?
C61 H61 0.9500 . ?
C62 C63 1.366(12) . ?
C62 H62 0.9500 . ?
C63 C64 1.392(12) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.390(11) . ?
C65 C70 1.400(11) . ?
C66 C67 1.393(12) . ?
C66 H66 0.9500 . ?
C67 C68 1.375(13) . ?
C67 H67 0.9500 . ?
C68 C69 1.359(13) . ?
C68 H68 0.9500 . ?
C69 C70 1.397(12) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C76 1.355(14) . ?
C71 C72 1.408(14) . ?
C72 C73 1.368(16) . ?
C72 H72 0.9500 . ?
C73 C74 1.32(2) . ?
C73 H73 0.9500 . ?
C74 C75 1.38(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.400(17) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C82 1.375(12) . ?
C77 C78 1.397(13) . ?
C78 C79 1.375(14) . ?
C78 H78 0.9500 . ?
C79 C80 1.390(15) . ?
C79 H79 0.9500 . ?
C80 C81 1.384(14) . ?
C80 H80 0.9500 . ?
C81 C82 1.392(12) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C111 C112 1.44(2) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C114 C115 1.39(3) . ?
C114 H11F 0.9900 . ?
C114 H11G 0.9900 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C115 H11J 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
N22 Ir1 C29 80.0(3) . . ?
N22 Ir1 N1 165.9(3) . . ?
C29 Ir1 N1 88.5(3) . . ?
N22 Ir1 C8 90.8(3) . . ?
C29 Ir1 C8 81.7(3) . . ?
N1 Ir1 C8 79.4(3) . . ?
N22 Ir1 P2 88.6(2) . . ?
C29 Ir1 P2 89.8(2) . . ?
N1 Ir1 P2 99.62(18) . . ?
C8 Ir1 P2 171.5(2) . . ?
N22 Ir1 P1 100.1(2) . . ?
C29 Ir1 P1 169.9(2) . . ?
N1 Ir1 P1 89.70(18) . . ?
C8 Ir1 P1 88.2(2) . . ?
P2 Ir1 P1 100.32(7) . . ?
C65 P1 C43 98.3(3) . . ?
C65 P1 C59 102.1(4) . . ?
C43 P1 C59 102.1(3) . . ?
C65 P1 Ir1 113.9(2) . . ?
C43 P1 Ir1 120.6(3) . . ?
C59 P1 Ir1 116.8(2) . . ?
C71 P2 C77 100.1(4) . . ?
C71 P2 C47 103.7(4) . . ?
C77 P2 C47 97.1(4) . . ?
C71 P2 Ir1 110.0(3) . . ?
C77 P2 Ir1 127.0(3) . . ?
C47 P2 Ir1 115.8(3) . . ?
F93 P91 F94 89.9(5) . . ?
F93 P91 F92 89.6(5) . . ?
F94 P91 F92 91.3(5) . . ?
F93 P91 F91 89.9(4) . . ?
F94 P91 F91 179.6(6) . . ?
F92 P91 F91 89.1(5) . . ?
F93 P91 F96 179.2(5) . . ?
F94 P91 F96 90.7(5) . . ?
F92 P91 F96 90.8(5) . . ?
F91 P91 F96 89.4(5) . . ?
F93 P91 F95 91.2(5) . . ?
F94 P91 F95 89.7(5) . . ?
F92 P91 F95 178.7(5) . . ?
F91 P91 F95 90.0(4) . . ?
F96 P91 F95 88.4(4) . . ?
C46 O45 C44 114.6(6) . . ?
C112 O113 C114 110(2) . . ?
C2 N1 C6 118.3(7) . . ?
C2 N1 Ir1 115.3(5) . . ?
C6 N1 Ir1 125.7(5) . . ?
C27 N22 C23 117.8(7) . . ?
C27 N22 Ir1 126.7(6) . . ?
C23 N22 Ir1 115.4(5) . . ?
N1 C2 C3 119.5(7) . . ?
N1 C2 C7 115.7(6) . . ?
C3 C2 C7 124.7(7) . . ?
C2 C3 C4 122.8(8) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C5 115.1(8) . . ?
C3 C4 C13 119.5(8) . . ?
C5 C4 C13 125.2(7) . . ?
C6 C5 C4 121.8(8) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 N1 122.3(8) . . ?
C5 C6 H6 118.9 . . ?
N1 C6 H6 118.9 . . ?
C8 C7 C12 122.0(7) . . ?
C8 C7 C2 114.8(7) . . ?
C12 C7 C2 122.9(7) . . ?
C9 C8 C7 118.1(7) . . ?
C9 C8 Ir1 127.7(7) . . ?
C7 C8 Ir1 114.1(5) . . ?
C8 C9 C10 119.7(9) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.4(8) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.3(9) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 119.0(9) . . ?
C11 C12 H12 120.5 . . ?
C7 C12 H12 120.5 . . ?
C18 C13 C14 121.6(8) . . ?
C18 C13 C4 120.1(8) . . ?
C14 C13 C4 118.1(9) . . ?
C13 C14 C15 116.3(10) . . ?
C13 C14 C19 123.1(8) . . ?
C15 C14 C19 120.6(9) . . ?
C16 C15 C14 123.8(9) . . ?
C16 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
C15 C16 C17 118.2(9) . . ?
C15 C16 C20 121.3(9) . . ?
C17 C16 C20 120.5(10) . . ?
C16 C17 C18 120.9(10) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 119.2(9) . . ?
C13 C18 C21 122.6(8) . . ?
C17 C18 C21 118.2(10) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N22 C23 C24 120.7(8) . . ?
N22 C23 C28 115.8(7) . . ?
C24 C23 C28 123.6(7) . . ?
C25 C24 C23 121.5(9) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 115.9(9) . . ?
C24 C25 C34 121.3(9) . . ?
C26 C25 C34 122.7(10) . . ?
C27 C26 C25 120.0(9) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
N22 C27 C26 124.1(8) . . ?
N22 C27 H27 118.0 . . ?
C26 C27 H27 118.0 . . ?
C29 C28 C33 118.8(8) . . ?
C29 C28 C23 116.3(6) . . ?
C33 C28 C23 124.8(8) . . ?
C30 C29 C28 119.5(7) . . ?
C30 C29 Ir1 128.5(7) . . ?
C28 C29 Ir1 112.0(6) . . ?
C29 C30 C31 121.3(9) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 119.8(9) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 120.1(9) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C28 120.5(10) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
C39 C34 C35 119.7(12) . . ?
C39 C34 C25 120.2(12) . . ?
C35 C34 C25 120.1(10) . . ?
C36 C35 C34 119.7(13) . . ?
C36 C35 C40 120.0(14) . . ?
C34 C35 C40 120.3(11) . . ?
C35 C36 C37 121.4(15) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C38 C37 C36 119.1(13) . . ?
C38 C37 C41 122.1(17) . . ?
C36 C37 C41 118.8(18) . . ?
C37 C38 C39 121.1(15) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C34 C39 C38 119.0(16) . . ?
C34 C39 C42 121.9(13) . . ?
C38 C39 C42 119.2(15) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C56 117.2(7) . . ?
C44 C43 P1 120.0(6) . . ?
C56 C43 P1 122.6(6) . . ?
C43 C44 C53 124.2(7) . . ?
C43 C44 O45 116.3(6) . . ?
C53 C44 O45 119.4(7) . . ?
O45 C46 C51 119.3(7) . . ?
O45 C46 C47 117.0(7) . . ?
C51 C46 C47 123.7(8) . . ?
C48 C47 C46 117.8(7) . . ?
C48 C47 P2 127.6(6) . . ?
C46 C47 P2 114.3(6) . . ?
C47 C48 C49 120.7(8) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C48 C49 C50 120.8(9) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C51 119.7(8) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C46 C51 C50 117.2(8) . . ?
C46 C51 C52 118.3(8) . . ?
C50 C51 C52 124.5(8) . . ?
C53 C52 C51 105.9(7) . . ?
C53 C52 C58 110.8(7) . . ?
C51 C52 C58 111.6(8) . . ?
C53 C52 C57 109.8(8) . . ?
C51 C52 C57 108.6(7) . . ?
C58 C52 C57 110.0(8) . . ?
C54 C53 C44 117.8(8) . . ?
C54 C53 C52 124.8(7) . . ?
C44 C53 C52 117.4(7) . . ?
C53 C54 C55 119.8(7) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 121.5(7) . . ?
C56 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
C55 C56 C43 119.5(8) . . ?
C55 C56 H56 120.2 . . ?
C43 C56 H56 120.2 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C52 C58 H58A 109.5 . . ?
C52 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C52 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C64 C59 C60 119.3(7) . . ?
C64 C59 P1 121.2(6) . . ?
C60 C59 P1 119.5(6) . . ?
C61 C60 C59 119.7(7) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C60 C61 C62 120.5(8) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C63 C62 C61 120.5(8) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C64 119.9(8) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C59 C64 C63 120.2(7) . . ?
C59 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C66 C65 C70 118.5(7) . . ?
C66 C65 P1 117.6(6) . . ?
C70 C65 P1 123.5(6) . . ?
C65 C66 C67 120.4(8) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C68 C67 C66 120.0(8) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C69 C68 C67 120.6(8) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 120.3(9) . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C69 C70 C65 120.1(8) . . ?
C69 C70 H70 120.0 . . ?
C65 C70 H70 120.0 . . ?
C76 C71 C72 117.7(9) . . ?
C76 C71 P2 122.4(8) . . ?
C72 C71 P2 119.7(7) . . ?
C73 C72 C71 120.0(12) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C74 C73 C72 122.8(14) . . ?
C74 C73 H73 118.6 . . ?
C72 C73 H73 118.6 . . ?
C73 C74 C75 118.5(12) . . ?
C73 C74 H74 120.8 . . ?
C75 C74 H74 120.8 . . ?
C74 C75 C76 120.7(13) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C71 C76 C75 120.3(13) . . ?
C71 C76 H76 119.9 . . ?
C75 C76 H76 119.9 . . ?
C82 C77 C78 119.2(8) . . ?
C82 C77 P2 122.7(7) . . ?
C78 C77 P2 118.0(7) . . ?
C79 C78 C77 120.9(10) . . ?
C79 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
C78 C79 C80 120.1(9) . . ?
C78 C79 H79 119.9 . . ?
C80 C79 H79 119.9 . . ?
C81 C80 C79 118.8(9) . . ?
C81 C80 H80 120.6 . . ?
C79 C80 H80 120.6 . . ?
C80 C81 C82 121.2(9) . . ?
C80 C81 H81 119.4 . . ?
C82 C81 H81 119.4 . . ?
C77 C82 C81 119.7(9) . . ?
C77 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
Cl11 C101 Cl10 126(2) . . ?
Cl11 C101 H10A 105.9 . . ?
Cl10 C101 H10A 105.9 . . ?
Cl11 C101 H10B 105.9 . . ?
Cl10 C101 H10B 105.9 . . ?
H10A C101 H10B 106.2 . . ?
C112 C111 H11A 109.5 . . ?
C112 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C112 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
O113 C112 C111 111.5(19) . . ?
O113 C112 H11D 109.3 . . ?
C111 C112 H11D 109.3 . . ?
O113 C112 H11E 109.3 . . ?
C111 C112 H11E 109.3 . . ?
H11D C112 H11E 108.0 . . ?
O113 C114 C115 120(3) . . ?
O113 C114 H11F 107.2 . . ?
C115 C114 H11F 107.2 . . ?
O113 C114 H11G 107.2 . . ?
C115 C114 H11G 107.2 . . ?
H11F C114 H11G 106.9 . . ?
C114 C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C114 C115 H11J 109.5 . . ?
H11H C115 H11J 109.5 . . ?
H11I C115 H11J 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
C6 N1 C2 C3 -2.5(11) . . . . ?
Ir1 N1 C2 C3 -173.8(6) . . . . ?
C6 N1 C2 C7 173.1(7) . . . . ?
Ir1 N1 C2 C7 1.9(8) . . . . ?
N1 C2 C3 C4 4.3(13) . . . . ?
C7 C2 C3 C4 -170.9(8) . . . . ?
C2 C3 C4 C5 -2.7(13) . . . . ?
C2 C3 C4 C13 173.2(8) . . . . ?
C3 C4 C5 C6 -0.6(13) . . . . ?
C13 C4 C5 C6 -176.3(9) . . . . ?
C4 C5 C6 N1 2.4(13) . . . . ?
C2 N1 C6 C5 -0.7(12) . . . . ?
Ir1 N1 C6 C5 169.5(6) . . . . ?
N1 C2 C7 C8 -7.7(10) . . . . ?
C3 C2 C7 C8 167.6(8) . . . . ?
N1 C2 C7 C12 177.3(7) . . . . ?
C3 C2 C7 C12 -7.3(13) . . . . ?
C12 C7 C8 C9 8.0(12) . . . . ?
C2 C7 C8 C9 -167.0(7) . . . . ?
C12 C7 C8 Ir1 -175.2(6) . . . . ?
C2 C7 C8 Ir1 9.7(9) . . . . ?
C7 C8 C9 C10 -5.5(12) . . . . ?
Ir1 C8 C9 C10 178.2(6) . . . . ?
C8 C9 C10 C11 -0.5(13) . . . . ?
C9 C10 C11 C12 4.3(14) . . . . ?
C10 C11 C12 C7 -1.9(14) . . . . ?
C8 C7 C12 C11 -4.3(13) . . . . ?
C2 C7 C12 C11 170.3(8) . . . . ?
C3 C4 C13 C18 77.7(11) . . . . ?
C5 C4 C13 C18 -106.8(10) . . . . ?
C3 C4 C13 C14 -97.4(10) . . . . ?
C5 C4 C13 C14 78.1(12) . . . . ?
C18 C13 C14 C15 0.0(13) . . . . ?
C4 C13 C14 C15 175.0(8) . . . . ?
C18 C13 C14 C19 -179.9(9) . . . . ?
C4 C13 C14 C19 -4.9(14) . . . . ?
C13 C14 C15 C16 -1.7(15) . . . . ?
C19 C14 C15 C16 178.2(10) . . . . ?
C14 C15 C16 C17 2.7(15) . . . . ?
C14 C15 C16 C20 -177.5(9) . . . . ?
C15 C16 C17 C18 -2.0(14) . . . . ?
C20 C16 C17 C18 178.3(9) . . . . ?
C14 C13 C18 C17 0.6(13) . . . . ?
C4 C13 C18 C17 -174.3(8) . . . . ?
C14 C13 C18 C21 179.4(9) . . . . ?
C4 C13 C18 C21 4.5(13) . . . . ?
C16 C17 C18 C13 0.4(13) . . . . ?
C16 C17 C18 C21 -178.5(9) . . . . ?
C27 N22 C23 C24 -0.5(12) . . . . ?
Ir1 N22 C23 C24 179.9(7) . . . . ?
C27 N22 C23 C28 179.3(8) . . . . ?
Ir1 N22 C23 C28 -0.3(10) . . . . ?
N22 C23 C24 C25 0.1(15) . . . . ?
C28 C23 C24 C25 -179.6(9) . . . . ?
C23 C24 C25 C26 0.2(15) . . . . ?
C23 C24 C25 C34 -176.8(10) . . . . ?
C24 C25 C26 C27 -0.3(15) . . . . ?
C34 C25 C26 C27 176.7(10) . . . . ?
C23 N22 C27 C26 0.4(14) . . . . ?
Ir1 N22 C27 C26 -180.0(7) . . . . ?
C25 C26 C27 N22 0.0(16) . . . . ?
N22 C23 C28 C29 5.0(12) . . . . ?
C24 C23 C28 C29 -175.3(9) . . . . ?
N22 C23 C28 C33 -178.5(9) . . . . ?
C24 C23 C28 C33 1.3(15) . . . . ?
C33 C28 C29 C30 -2.8(14) . . . . ?
C23 C28 C29 C30 174.0(8) . . . . ?
C33 C28 C29 Ir1 176.2(7) . . . . ?
C23 C28 C29 Ir1 -7.0(10) . . . . ?
C28 C29 C30 C31 1.8(14) . . . . ?
Ir1 C29 C30 C31 -177.0(7) . . . . ?
C29 C30 C31 C32 0.5(15) . . . . ?
C30 C31 C32 C33 -1.8(16) . . . . ?
C31 C32 C33 C28 0.8(17) . . . . ?
C29 C28 C33 C32 1.5(16) . . . . ?
C23 C28 C33 C32 -175.0(10) . . . . ?
C24 C25 C34 C39 -80.4(14) . . . . ?
C26 C25 C34 C39 102.8(13) . . . . ?
C24 C25 C34 C35 99.6(13) . . . . ?
C26 C25 C34 C35 -77.2(14) . . . . ?
C39 C34 C35 C36 1.5(18) . . . . ?
C25 C34 C35 C36 -178.5(11) . . . . ?
C39 C34 C35 C40 -177.1(13) . . . . ?
C25 C34 C35 C40 2.9(18) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C40 C35 C36 C37 179.1(13) . . . . ?
C35 C36 C37 C38 -1(2) . . . . ?
C35 C36 C37 C41 179.7(12) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C41 C37 C38 C39 179.2(13) . . . . ?
C35 C34 C39 C38 -2.5(18) . . . . ?
C25 C34 C39 C38 177.5(11) . . . . ?
C35 C34 C39 C42 177.5(14) . . . . ?
C25 C34 C39 C42 -2.5(19) . . . . ?
C37 C38 C39 C34 2(2) . . . . ?
C37 C38 C39 C42 -178.4(15) . . . . ?
C65 P1 C43 C44 170.8(7) . . . . ?
C59 P1 C43 C44 -84.9(7) . . . . ?
Ir1 P1 C43 C44 46.6(7) . . . . ?
C65 P1 C43 C56 -4.7(7) . . . . ?
C59 P1 C43 C56 99.6(7) . . . . ?
Ir1 P1 C43 C56 -128.9(6) . . . . ?
C56 C43 C44 C53 3.5(12) . . . . ?
P1 C43 C44 C53 -172.3(7) . . . . ?
C56 C43 C44 O45 179.9(7) . . . . ?
P1 C43 C44 O45 4.2(10) . . . . ?
C46 O45 C44 C43 -139.5(7) . . . . ?
C46 O45 C44 C53 37.1(10) . . . . ?
C44 O45 C46 C51 -39.2(10) . . . . ?
C44 O45 C46 C47 143.9(7) . . . . ?
O45 C46 C47 C48 175.9(8) . . . . ?
C51 C46 C47 C48 -0.9(13) . . . . ?
O45 C46 C47 P2 1.1(10) . . . . ?
C51 C46 C47 P2 -175.7(7) . . . . ?
C71 P2 C47 C48 0.6(9) . . . . ?
C77 P2 C47 C48 -101.6(9) . . . . ?
Ir1 P2 C47 C48 121.2(8) . . . . ?
C71 P2 C47 C46 174.8(7) . . . . ?
C77 P2 C47 C46 72.6(7) . . . . ?
Ir1 P2 C47 C46 -64.6(7) . . . . ?
C46 C47 C48 C49 1.1(14) . . . . ?
P2 C47 C48 C49 175.1(8) . . . . ?
C47 C48 C49 C50 0.8(16) . . . . ?
C48 C49 C50 C51 -2.8(16) . . . . ?
O45 C46 C51 C50 -177.8(8) . . . . ?
C47 C46 C51 C50 -1.1(13) . . . . ?
O45 C46 C51 C52 -0.6(12) . . . . ?
C47 C46 C51 C52 176.1(8) . . . . ?
C49 C50 C51 C46 2.9(14) . . . . ?
C49 C50 C51 C52 -174.1(9) . . . . ?
C46 C51 C52 C53 38.0(10) . . . . ?
C50 C51 C52 C53 -145.1(9) . . . . ?
C46 C51 C52 C58 158.6(8) . . . . ?
C50 C51 C52 C58 -24.4(13) . . . . ?
C46 C51 C52 C57 -79.9(10) . . . . ?
C50 C51 C52 C57 97.0(11) . . . . ?
C43 C44 C53 C54 -1.0(13) . . . . ?
O45 C44 C53 C54 -177.3(7) . . . . ?
C43 C44 C53 C52 -179.0(8) . . . . ?
O45 C44 C53 C52 4.7(11) . . . . ?
C51 C52 C53 C54 142.5(9) . . . . ?
C58 C52 C53 C54 21.4(13) . . . . ?
C57 C52 C53 C54 -100.4(10) . . . . ?
C51 C52 C53 C44 -39.6(10) . . . . ?
C58 C52 C53 C44 -160.7(8) . . . . ?
C57 C52 C53 C44 77.5(10) . . . . ?
C44 C53 C54 C55 -1.6(13) . . . . ?
C52 C53 C54 C55 176.3(8) . . . . ?
C53 C54 C55 C56 1.4(13) . . . . ?
C54 C55 C56 C43 1.2(13) . . . . ?
C44 C43 C56 C55 -3.5(11) . . . . ?
P1 C43 C56 C55 172.1(6) . . . . ?
C65 P1 C59 C64 111.8(7) . . . . ?
C43 P1 C59 C64 10.4(7) . . . . ?
Ir1 P1 C59 C64 -123.3(6) . . . . ?
C65 P1 C59 C60 -66.7(7) . . . . ?
C43 P1 C59 C60 -168.1(6) . . . . ?
Ir1 P1 C59 C60 58.2(7) . . . . ?
C64 C59 C60 C61 1.6(12) . . . . ?
P1 C59 C60 C61 -179.9(6) . . . . ?
C59 C60 C61 C62 -0.9(13) . . . . ?
C60 C61 C62 C63 0.0(14) . . . . ?
C61 C62 C63 C64 0.2(14) . . . . ?
C60 C59 C64 C63 -1.4(12) . . . . ?
P1 C59 C64 C63 -179.9(7) . . . . ?
C62 C63 C64 C59 0.5(13) . . . . ?
C43 P1 C65 C66 -70.8(6) . . . . ?
C59 P1 C65 C66 -175.2(6) . . . . ?
Ir1 P1 C65 C66 58.0(6) . . . . ?
C43 P1 C65 C70 102.4(7) . . . . ?
C59 P1 C65 C70 -2.0(7) . . . . ?
Ir1 P1 C65 C70 -128.8(6) . . . . ?
C70 C65 C66 C67 -1.2(11) . . . . ?
P1 C65 C66 C67 172.4(6) . . . . ?
C65 C66 C67 C68 -0.2(12) . . . . ?
C66 C67 C68 C69 1.0(12) . . . . ?
C67 C68 C69 C70 -0.5(12) . . . . ?
C68 C69 C70 C65 -0.9(12) . . . . ?
C66 C65 C70 C69 1.7(11) . . . . ?
P1 C65 C70 C69 -171.4(6) . . . . ?
C77 P2 C71 C76 -32.0(9) . . . . ?
C47 P2 C71 C76 -132.0(8) . . . . ?
Ir1 P2 C71 C76 103.6(8) . . . . ?
C77 P2 C71 C72 153.8(7) . . . . ?
C47 P2 C71 C72 53.8(8) . . . . ?
Ir1 P2 C71 C72 -70.6(8) . . . . ?
C76 C71 C72 C73 0.6(14) . . . . ?
P2 C71 C72 C73 175.0(8) . . . . ?
C71 C72 C73 C74 -1.5(18) . . . . ?
C72 C73 C74 C75 3(2) . . . . ?
C73 C74 C75 C76 -3(2) . . . . ?
C72 C71 C76 C75 -1.1(16) . . . . ?
P2 C71 C76 C75 -175.4(9) . . . . ?
C74 C75 C76 C71 3(2) . . . . ?
C71 P2 C77 C82 128.6(7) . . . . ?
C47 P2 C77 C82 -126.1(7) . . . . ?
Ir1 P2 C77 C82 4.0(8) . . . . ?
C71 P2 C77 C78 -54.5(8) . . . . ?
C47 P2 C77 C78 50.8(7) . . . . ?
Ir1 P2 C77 C78 -179.1(6) . . . . ?
C82 C77 C78 C79 -1.7(14) . . . . ?
P2 C77 C78 C79 -178.7(7) . . . . ?
C77 C78 C79 C80 0.5(15) . . . . ?
C78 C79 C80 C81 0.8(14) . . . . ?
C79 C80 C81 C82 -0.9(13) . . . . ?
C78 C77 C82 C81 1.6(12) . . . . ?
P2 C77 C82 C81 178.4(6) . . . . ?
C80 C81 C82 C77 -0.3(12) . . . . ?
C114 O113 C112 C111 174(2) . . . . ?
C112 O113 C114 C115 167(3) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/diethyl ether'
####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 1423256'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-04-28
_audit_creation_method           'by CrystalStructure 4.1'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C52 H44 F10 Ir N2 O P3'
_chemical_formula_moiety         'C48 H34 F4 Ir N2 P2, F6 P, C4 H10 O'
_chemical_formula_weight         1188.06
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.6547(9)
_cell_length_b                   11.1385(9)
_cell_length_c                   20.9281(14)
_cell_angle_alpha                75.728(4)
_cell_angle_beta                 87.937(5)
_cell_angle_gamma                89.845(4)
_cell_volume                     2405.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8412
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      28.10
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1180.00
_exptl_absorpt_coefficient_mu    2.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_T_max  0.813

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            39424
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_theta_max         25.440
_diffrn_reflns_theta_min         1.887
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8763
_reflns_number_gt                8296
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0162
_refine_ls_wR_factor_ref         0.0431
_refine_ls_wR_factor_gt          0.0428
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8763
_refine_ls_number_parameters     624
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0279P)²+0.2355P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.24809(2) 0.39711(2) 0.25251(2) 0.01938(3) Uani 1 1 d . . . . .
P1 P 0.42346(4) 0.48143(5) 0.29292(2) 0.02257(10) Uani 1 1 d . . . . .
P2 P 0.32759(5) 0.51387(5) 0.14868(2) 0.02359(10) Uani 1 1 d . . . . .
P51 P 0.73226(6) 0.87214(6) 0.13931(3) 0.03518(13) Uani 1 1 d . . . . .
F10 F 0.19316(17) -0.00032(13) 0.46312(7) 0.0600(4) Uani 1 1 d . . . . .
F12 F -0.00642(15) 0.36223(14) 0.47850(7) 0.0609(4) Uani 1 1 d . . . . .
F22 F -0.22999(13) 0.37145(17) 0.17239(9) 0.0674(5) Uani 1 1 d . . . . .
F24 F 0.05621(16) 0.08066(17) 0.13102(10) 0.0789(5) Uani 1 1 d . . . . .
F51 F 0.66439(18) 0.84922(16) 0.21057(8) 0.0715(5) Uani 1 1 d . . . . .
F52 F 0.75563(16) 0.72788(13) 0.15011(9) 0.0660(4) Uani 1 1 d . . . . .
F53 F 0.86273(16) 0.89169(18) 0.16764(11) 0.0861(6) Uani 1 1 d . . . . .
F54 F 0.79395(16) 0.89491(14) 0.06746(8) 0.0623(4) Uani 1 1 d . . . . .
F55 F 0.70504(14) 1.01620(12) 0.12775(8) 0.0558(4) Uani 1 1 d . . . . .
F56 F 0.59882(14) 0.85458(15) 0.11119(8) 0.0613(4) Uani 1 1 d . . . . .
O63 O 0.78754(14) 0.88728(15) 0.37847(8) 0.0412(4) Uani 1 1 d . . . . .
N1 N 0.13689(15) 0.52587(15) 0.28337(8) 0.0251(3) Uani 1 1 d . . . . .
N13 N 0.32683(15) 0.24340(14) 0.22876(8) 0.0245(3) Uani 1 1 d . . . . .
C2 C 0.08048(17) 0.48841(18) 0.34450(10) 0.0278(4) Uani 1 1 d . . . . .
C3 C 0.0019(2) 0.5695(2) 0.36818(12) 0.0427(6) Uani 1 1 d . . . . .
H3 H -0.0366 0.5435 0.4110 0.051 Uiso 1 1 calc R U . . .
C4 C -0.0203(2) 0.6867(2) 0.33013(13) 0.0483(6) Uani 1 1 d . . . . .
H4 H -0.0743 0.7416 0.3462 0.058 Uiso 1 1 calc R U . . .
C5 C 0.0371(2) 0.7229(2) 0.26851(12) 0.0430(6) Uani 1 1 d . . . . .
H5 H 0.0232 0.8031 0.2411 0.052 Uiso 1 1 calc R U . . .
C6 C 0.1149(2) 0.64094(19) 0.24720(11) 0.0340(5) Uani 1 1 d . . . . .
H6 H 0.1551 0.6670 0.2048 0.041 Uiso 1 1 calc R U . . .
C7 C 0.10857(17) 0.36174(18) 0.37877(10) 0.0259(4) Uani 1 1 d . . . . .
C8 C 0.18558(17) 0.29566(18) 0.34372(9) 0.0228(4) Uani 1 1 d . . . . .
C9 C 0.21237(19) 0.17218(18) 0.37273(10) 0.0303(4) Uani 1 1 d . . . . .
H9 H 0.2627 0.1250 0.3497 0.036 Uiso 1 1 calc R U . . .
C10 C 0.1649(2) 0.11986(19) 0.43512(11) 0.0366(5) Uani 1 1 d . . . . .
C11 C 0.0921(2) 0.1811(2) 0.47164(11) 0.0379(5) Uani 1 1 d . . . . .
H11 H 0.0621 0.1422 0.5151 0.046 Uiso 1 1 calc R U . . .
C12 C 0.0650(2) 0.3010(2) 0.44223(10) 0.0352(5) Uani 1 1 d . . . . .
C14 C 0.25158(19) 0.17753(18) 0.19844(10) 0.0289(4) Uani 1 1 d . . . . .
C15 C 0.2977(2) 0.0732(2) 0.18053(12) 0.0410(5) Uani 1 1 d . . . . .
H15 H 0.2447 0.0274 0.1595 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4192(2) 0.0356(2) 0.19295(12) 0.0443(6) Uani 1 1 d . . . . .
H16 H 0.4505 -0.0356 0.1806 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4948(2) 0.1026(2) 0.22357(11) 0.0409(5) Uani 1 1 d . . . . .
H17 H 0.5790 0.0781 0.2330 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4463(2) 0.2051(2) 0.24024(10) 0.0319(5) Uani 1 1 d . . . . .
H18 H 0.4992 0.2517 0.2609 0.038 Uiso 1 1 calc R U . . .
C19 C 0.12482(19) 0.22652(19) 0.18831(10) 0.0314(5) Uani 1 1 d . . . . .
C20 C 0.09777(18) 0.33147(19) 0.21216(10) 0.0264(4) Uani 1 1 d . . . . .
C21 C -0.02343(19) 0.3799(2) 0.20639(11) 0.0345(5) Uani 1 1 d . . . . .
H21 H -0.0444 0.4503 0.2225 0.041 Uiso 1 1 calc R U . . .
C22 C -0.1119(2) 0.3240(2) 0.17706(12) 0.0445(6) Uani 1 1 d . . . . .
C23 C -0.0887(2) 0.2242(3) 0.15165(13) 0.0503(6) Uani 1 1 d . . . . .
H23 H -0.1520 0.1888 0.1310 0.060 Uiso 1 1 calc R U . . .
C24 C 0.0306(2) 0.1776(2) 0.15741(12) 0.0439(6) Uani 1 1 d . . . . .
C25 C 0.51024(18) 0.57683(18) 0.22311(10) 0.0289(4) Uani 1 1 d . . . . .
H25 H 0.5837 0.6196 0.2298 0.035 Uiso 1 1 calc R U . . .
C26 C 0.47180(18) 0.58726(18) 0.16282(10) 0.0287(4) Uani 1 1 d . . . . .
H26 H 0.5205 0.6340 0.1262 0.034 Uiso 1 1 calc R U . . .
C27 C 0.38191(19) 0.58807(19) 0.34390(10) 0.0295(4) Uani 1 1 d . . . . .
C28 C 0.3512(2) 0.5430(2) 0.41037(11) 0.0377(5) Uani 1 1 d . . . . .
H28 H 0.3610 0.4575 0.4306 0.045 Uiso 1 1 calc R U . . .
C29 C 0.3064(2) 0.6222(2) 0.44735(13) 0.0489(6) Uani 1 1 d . . . . .
H29 H 0.2855 0.5910 0.4929 0.059 Uiso 1 1 calc R U . . .
C30 C 0.2920(3) 0.7459(3) 0.41823(14) 0.0553(7) Uani 1 1 d . . . . .
H30 H 0.2596 0.7999 0.4434 0.066 Uiso 1 1 calc R U . . .
C31 C 0.3244(3) 0.7909(2) 0.35333(14) 0.0568(7) Uani 1 1 d . . . . .
H31 H 0.3161 0.8769 0.3336 0.068 Uiso 1 1 calc R U . . .
C32 C 0.3693(2) 0.7125(2) 0.31556(12) 0.0434(6) Uani 1 1 d . . . . .
H32 H 0.3912 0.7448 0.2702 0.052 Uiso 1 1 calc R U . . .
C33 C 0.54370(18) 0.38409(18) 0.33968(10) 0.0267(4) Uani 1 1 d . . . . .
C34 C 0.6710(2) 0.4028(2) 0.32379(12) 0.0397(5) Uani 1 1 d . . . . .
H34 H 0.6981 0.4698 0.2884 0.048 Uiso 1 1 calc R U . . .
C35 C 0.7584(2) 0.3243(3) 0.35936(13) 0.0498(6) Uani 1 1 d . . . . .
H35 H 0.8452 0.3377 0.3480 0.060 Uiso 1 1 calc R U . . .
C36 C 0.7218(2) 0.2280(3) 0.41038(12) 0.0470(6) Uani 1 1 d . . . . .
H36 H 0.7827 0.1750 0.4347 0.056 Uiso 1 1 calc R U . . .
C37 C 0.5961(2) 0.2080(2) 0.42663(12) 0.0435(6) Uani 1 1 d . . . . .
H37 H 0.5700 0.1410 0.4623 0.052 Uiso 1 1 calc R U . . .
C38 C 0.5077(2) 0.2851(2) 0.39109(11) 0.0360(5) Uani 1 1 d . . . . .
H38 H 0.4210 0.2698 0.4022 0.043 Uiso 1 1 calc R U . . .
C39 C 0.2390(2) 0.6416(2) 0.09977(10) 0.0319(5) Uani 1 1 d . . . . .
C40 C 0.1188(2) 0.6195(2) 0.08097(12) 0.0441(6) Uani 1 1 d . . . . .
H40 H 0.0839 0.5384 0.0934 0.053 Uiso 1 1 calc R U . . .
C41 C 0.0505(3) 0.7166(3) 0.04400(14) 0.0612(8) Uani 1 1 d . . . . .
H41 H -0.0312 0.7018 0.0307 0.073 Uiso 1 1 calc R U . . .
C42 C 0.1005(3) 0.8342(3) 0.02661(15) 0.0643(8) Uani 1 1 d . . . . .
H42 H 0.0540 0.8999 0.0003 0.077 Uiso 1 1 calc R U . . .
C43 C 0.2171(3) 0.8576(2) 0.04687(13) 0.0539(7) Uani 1 1 d . . . . .
H43 H 0.2502 0.9395 0.0357 0.065 Uiso 1 1 calc R U . . .
C44 C 0.2858(2) 0.7617(2) 0.08342(11) 0.0401(5) Uani 1 1 d . . . . .
H44 H 0.3663 0.7780 0.0976 0.048 Uiso 1 1 calc R U . . .
C45 C 0.37696(18) 0.42179(19) 0.09155(9) 0.0273(4) Uani 1 1 d . . . . .
C46 C 0.2921(2) 0.3830(2) 0.05208(11) 0.0401(5) Uani 1 1 d . . . . .
H46 H 0.2086 0.4134 0.0502 0.048 Uiso 1 1 calc R U . . .
C47 C 0.3280(2) 0.3003(3) 0.01543(12) 0.0493(6) Uani 1 1 d . . . . .
H47 H 0.2693 0.2749 -0.0118 0.059 Uiso 1 1 calc R U . . .
C48 C 0.4479(2) 0.2549(2) 0.01813(11) 0.0463(6) Uani 1 1 d . . . . .
H48 H 0.4715 0.1956 -0.0058 0.056 Uiso 1 1 calc R U . . .
C49 C 0.5333(2) 0.2953(2) 0.05554(12) 0.0476(6) Uani 1 1 d . . . . .
H49 H 0.6172 0.2661 0.0563 0.057 Uiso 1 1 calc R U . . .
C50 C 0.4988(2) 0.3784(2) 0.09224(11) 0.0380(5) Uani 1 1 d . . . . .
H50 H 0.5589 0.4058 0.1181 0.046 Uiso 1 1 calc R U . . .
C61 C 0.6566(3) 0.7196(4) 0.43094(17) 0.0838(11) Uani 1 1 d . . . . .
H61A H 0.6681 0.7384 0.4737 0.101 Uiso 1 1 calc R U . . .
H61B H 0.7212 0.6612 0.4236 0.101 Uiso 1 1 calc R U . . .
H61C H 0.5733 0.6827 0.4306 0.101 Uiso 1 1 calc R U . . .
C62 C 0.6675(2) 0.8345(3) 0.37817(14) 0.0585(7) Uani 1 1 d . . . . .
H62A H 0.6549 0.8162 0.3349 0.070 Uiso 1 1 calc R U . . .
H62B H 0.6021 0.8937 0.3852 0.070 Uiso 1 1 calc R U . . .
C64 C 0.8123(3) 0.9913(2) 0.32572(13) 0.0498(6) Uani 1 1 d . . . . .
H64A H 0.7488 1.0561 0.3263 0.060 Uiso 1 1 calc R U . . .
H64B H 0.8083 0.9677 0.2832 0.060 Uiso 1 1 calc R U . . .
C65 C 0.9402(3) 1.0393(3) 0.33297(14) 0.0564(7) Uani 1 1 d . . . . .
H65A H 1.0027 0.9758 0.3305 0.068 Uiso 1 1 calc R U . . .
H65B H 0.9441 1.0602 0.3757 0.068 Uiso 1 1 calc R U . . .
H65C H 0.9579 1.1136 0.2974 0.068 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C8 2.0526(19) . ?
Ir1 C20 2.0543(19) . ?
Ir1 N13 2.0649(16) . ?
Ir1 N1 2.0665(15) . ?
Ir1 P1 2.3673(5) . ?
Ir1 P2 2.3687(5) . ?
P1 C25 1.806(2) . ?
P1 C27 1.826(2) . ?
P1 C33 1.826(2) . ?
P2 C26 1.810(2) . ?
P2 C39 1.818(2) . ?
P2 C45 1.821(2) . ?
P51 F53 1.5672(17) . ?
P51 F54 1.5809(16) . ?
P51 F52 1.5868(15) . ?
P51 F56 1.5889(15) . ?
P51 F55 1.5901(15) . ?
P51 F51 1.5961(17) . ?
F10 C10 1.360(2) . ?
F12 C12 1.353(2) . ?
F22 C22 1.361(3) . ?
F24 C24 1.352(3) . ?
O63 C64 1.407(3) . ?
O63 C62 1.410(3) . ?
N1 C6 1.343(3) . ?
N1 C2 1.362(3) . ?
N13 C18 1.352(3) . ?
N13 C14 1.361(2) . ?
C2 C3 1.396(3) . ?
C2 C7 1.452(3) . ?
C3 C4 1.377(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.397(3) . ?
C7 C8 1.405(3) . ?
C8 C9 1.393(3) . ?
C9 C10 1.371(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.364(3) . ?
C11 C12 1.362(3) . ?
C11 H11 0.9500 . ?
C14 C15 1.390(3) . ?
C14 C19 1.458(3) . ?
C15 C16 1.373(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.395(3) . ?
C19 C20 1.405(3) . ?
C20 C21 1.396(3) . ?
C21 C22 1.373(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.364(4) . ?
C23 C24 1.370(3) . ?
C23 H23 0.9500 . ?
C25 C26 1.318(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.375(3) . ?
C27 C28 1.385(3) . ?
C28 C29 1.383(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.373(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.359(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.381(3) . ?
C33 C34 1.389(3) . ?
C34 C35 1.383(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.360(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.386(3) . ?
C39 C40 1.393(3) . ?
C40 C41 1.386(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.373(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.383(3) . ?
C45 C46 1.385(3) . ?
C46 C47 1.381(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.371(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.368(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C61 C62 1.472(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C64 C65 1.492(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 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
C8 Ir1 C20 88.80(7) . . ?
C8 Ir1 N13 92.30(7) . . ?
C20 Ir1 N13 79.37(7) . . ?
C8 Ir1 N1 79.12(7) . . ?
C20 Ir1 N1 91.57(7) . . ?
N13 Ir1 N1 167.72(6) . . ?
C8 Ir1 P1 94.53(5) . . ?
C20 Ir1 P1 176.60(5) . . ?
N13 Ir1 P1 101.17(5) . . ?
N1 Ir1 P1 88.36(5) . . ?
C8 Ir1 P2 177.95(5) . . ?
C20 Ir1 P2 93.06(6) . . ?
N13 Ir1 P2 87.19(5) . . ?
N1 Ir1 P2 101.68(5) . . ?
P1 Ir1 P2 83.623(18) . . ?
C25 P1 C27 103.93(9) . . ?
C25 P1 C33 103.76(9) . . ?
C27 P1 C33 103.37(9) . . ?
C25 P1 Ir1 107.86(7) . . ?
C27 P1 Ir1 113.86(7) . . ?
C33 P1 Ir1 122.24(7) . . ?
C26 P2 C39 103.27(10) . . ?
C26 P2 C45 103.39(9) . . ?
C39 P2 C45 105.17(9) . . ?
C26 P2 Ir1 107.30(7) . . ?
C39 P2 Ir1 121.14(7) . . ?
C45 P2 Ir1 114.63(7) . . ?
F53 P51 F54 90.61(11) . . ?
F53 P51 F52 91.89(10) . . ?
F54 P51 F52 89.65(9) . . ?
F53 P51 F56 178.81(11) . . ?
F54 P51 F56 90.04(10) . . ?
F52 P51 F56 89.12(9) . . ?
F53 P51 F55 89.73(10) . . ?
F54 P51 F55 90.39(9) . . ?
F52 P51 F55 178.39(10) . . ?
F56 P51 F55 89.27(8) . . ?
F53 P51 F51 91.74(11) . . ?
F54 P51 F51 177.62(11) . . ?
F52 P51 F51 90.62(9) . . ?
F56 P51 F51 87.60(10) . . ?
F55 P51 F51 89.27(9) . . ?
C64 O63 C62 114.0(2) . . ?
C6 N1 C2 118.64(17) . . ?
C6 N1 Ir1 124.84(14) . . ?
C2 N1 Ir1 116.51(13) . . ?
C18 N13 C14 118.37(17) . . ?
C18 N13 Ir1 125.13(13) . . ?
C14 N13 Ir1 116.49(13) . . ?
N1 C2 C3 119.78(19) . . ?
N1 C2 C7 114.10(16) . . ?
C3 C2 C7 126.10(19) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C5 123.3(2) . . ?
N1 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C12 C7 C8 118.14(18) . . ?
C12 C7 C2 125.90(18) . . ?
C8 C7 C2 115.95(17) . . ?
C9 C8 C7 118.93(18) . . ?
C9 C8 Ir1 126.81(14) . . ?
C7 C8 Ir1 114.26(14) . . ?
C10 C9 C8 118.93(19) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
F10 C10 C11 117.48(19) . . ?
F10 C10 C9 118.26(19) . . ?
C11 C10 C9 124.2(2) . . ?
C12 C11 C10 116.2(2) . . ?
C12 C11 H11 121.9 . . ?
C10 C11 H11 121.9 . . ?
F12 C12 C11 116.29(19) . . ?
F12 C12 C7 120.14(19) . . ?
C11 C12 C7 123.56(19) . . ?
N13 C14 C15 120.04(19) . . ?
N13 C14 C19 114.04(17) . . ?
C15 C14 C19 125.92(19) . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.1(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 118.7(2) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
N13 C18 C17 123.2(2) . . ?
N13 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C24 C19 C20 118.6(2) . . ?
C24 C19 C14 125.35(19) . . ?
C20 C19 C14 116.07(17) . . ?
C21 C20 C19 118.89(18) . . ?
C21 C20 Ir1 127.15(15) . . ?
C19 C20 Ir1 113.96(14) . . ?
C22 C21 C20 118.9(2) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
F22 C22 C23 117.6(2) . . ?
F22 C22 C21 118.2(2) . . ?
C23 C22 C21 124.1(2) . . ?
C22 C23 C24 116.5(2) . . ?
C22 C23 H23 121.7 . . ?
C24 C23 H23 121.7 . . ?
F24 C24 C23 117.3(2) . . ?
F24 C24 C19 119.7(2) . . ?
C23 C24 C19 123.0(2) . . ?
C26 C25 P1 120.11(15) . . ?
C26 C25 H25 119.9 . . ?
P1 C25 H25 119.9 . . ?
C25 C26 P2 120.98(16) . . ?
C25 C26 H26 119.5 . . ?
P2 C26 H26 119.5 . . ?
C32 C27 C28 119.2(2) . . ?
C32 C27 P1 120.30(17) . . ?
C28 C27 P1 120.23(16) . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.6(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 119.9(2) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C38 C33 C34 118.3(2) . . ?
C38 C33 P1 119.37(15) . . ?
C34 C33 P1 122.27(17) . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 120.9(2) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.6(2) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 120.0(2) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 120.9(2) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C44 C39 C40 119.0(2) . . ?
C44 C39 P2 121.50(17) . . ?
C40 C39 P2 119.38(17) . . ?
C41 C40 C39 119.7(3) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 120.6(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.7(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C39 120.8(2) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?
C50 C45 C46 118.67(19) . . ?
C50 C45 P2 119.51(15) . . ?
C46 C45 P2 121.47(16) . . ?
C47 C46 C45 120.5(2) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 C46 120.3(2) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C49 C48 C47 119.6(2) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 120.6(2) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C45 120.3(2) . . ?
C49 C50 H50 119.9 . . ?
C45 C50 H50 119.9 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O63 C62 C61 109.4(2) . . ?
O63 C62 H62A 109.8 . . ?
C61 C62 H62A 109.8 . . ?
O63 C62 H62B 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.2 . . ?
O63 C64 C65 108.4(2) . . ?
O63 C64 H64A 110.0 . . ?
C65 C64 H64A 110.0 . . ?
O63 C64 H64B 110.0 . . ?
C65 C64 H64B 110.0 . . ?
H64A C64 H64B 108.4 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 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
C6 N1 C2 C3 -0.1(3) . . . . ?
Ir1 N1 C2 C3 -178.70(16) . . . . ?
C6 N1 C2 C7 178.80(17) . . . . ?
Ir1 N1 C2 C7 0.2(2) . . . . ?
N1 C2 C3 C4 0.7(3) . . . . ?
C7 C2 C3 C4 -178.1(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C2 N1 C6 C5 -0.7(3) . . . . ?
Ir1 N1 C6 C5 177.82(18) . . . . ?
C4 C5 C6 N1 0.8(4) . . . . ?
N1 C2 C7 C12 178.84(19) . . . . ?
C3 C2 C7 C12 -2.3(3) . . . . ?
N1 C2 C7 C8 -1.9(2) . . . . ?
C3 C2 C7 C8 176.9(2) . . . . ?
C12 C7 C8 C9 1.7(3) . . . . ?
C2 C7 C8 C9 -177.62(17) . . . . ?
C12 C7 C8 Ir1 -178.00(15) . . . . ?
C2 C7 C8 Ir1 2.7(2) . . . . ?
C7 C8 C9 C10 -1.4(3) . . . . ?
Ir1 C8 C9 C10 178.33(15) . . . . ?
C8 C9 C10 F10 -179.18(19) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
F10 C10 C11 C12 -179.8(2) . . . . ?
C9 C10 C11 C12 1.2(3) . . . . ?
C10 C11 C12 F12 -179.6(2) . . . . ?
C10 C11 C12 C7 -0.8(3) . . . . ?
C8 C7 C12 F12 178.08(18) . . . . ?
C2 C7 C12 F12 -2.7(3) . . . . ?
C8 C7 C12 C11 -0.7(3) . . . . ?
C2 C7 C12 C11 178.6(2) . . . . ?
C18 N13 C14 C15 0.5(3) . . . . ?
Ir1 N13 C14 C15 179.66(16) . . . . ?
C18 N13 C14 C19 -179.93(18) . . . . ?
Ir1 N13 C14 C19 -0.7(2) . . . . ?
N13 C14 C15 C16 -0.2(3) . . . . ?
C19 C14 C15 C16 -179.7(2) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C14 N13 C18 C17 -0.8(3) . . . . ?
Ir1 N13 C18 C17 -179.90(17) . . . . ?
C16 C17 C18 N13 0.8(4) . . . . ?
N13 C14 C19 C24 178.7(2) . . . . ?
C15 C14 C19 C24 -1.7(4) . . . . ?
N13 C14 C19 C20 -1.3(3) . . . . ?
C15 C14 C19 C20 178.2(2) . . . . ?
C24 C19 C20 C21 2.5(3) . . . . ?
C14 C19 C20 C21 -177.45(18) . . . . ?
C24 C19 C20 Ir1 -177.33(17) . . . . ?
C14 C19 C20 Ir1 2.7(2) . . . . ?
C19 C20 C21 C22 -0.6(3) . . . . ?
Ir1 C20 C21 C22 179.20(17) . . . . ?
C20 C21 C22 F22 179.3(2) . . . . ?
C20 C21 C22 C23 -1.3(4) . . . . ?
F22 C22 C23 C24 -179.5(2) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C22 C23 C24 F24 -178.4(2) . . . . ?
C22 C23 C24 C19 1.0(4) . . . . ?
C20 C19 C24 F24 176.6(2) . . . . ?
C14 C19 C24 F24 -3.5(4) . . . . ?
C20 C19 C24 C23 -2.8(4) . . . . ?
C14 C19 C24 C23 177.1(2) . . . . ?
C27 P1 C25 C26 -122.04(18) . . . . ?
C33 P1 C25 C26 130.14(18) . . . . ?
Ir1 P1 C25 C26 -0.85(19) . . . . ?
P1 C25 C26 P2 3.4(3) . . . . ?
C39 P2 C26 C25 124.90(18) . . . . ?
C45 P2 C26 C25 -125.68(18) . . . . ?
Ir1 P2 C26 C25 -4.15(19) . . . . ?
C25 P1 C27 C32 27.1(2) . . . . ?
C33 P1 C27 C32 135.22(18) . . . . ?
Ir1 P1 C27 C32 -89.97(18) . . . . ?
C25 P1 C27 C28 -159.02(17) . . . . ?
C33 P1 C27 C28 -50.91(19) . . . . ?
Ir1 P1 C27 C28 83.90(18) . . . . ?
C32 C27 C28 C29 1.1(3) . . . . ?
P1 C27 C28 C29 -172.81(18) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C28 C29 C30 C31 -1.3(4) . . . . ?
C29 C30 C31 C32 1.5(4) . . . . ?
C28 C27 C32 C31 -1.0(3) . . . . ?
P1 C27 C32 C31 172.9(2) . . . . ?
C30 C31 C32 C27 -0.3(4) . . . . ?
C25 P1 C33 C38 -169.48(16) . . . . ?
C27 P1 C33 C38 82.29(18) . . . . ?
Ir1 P1 C33 C38 -47.62(19) . . . . ?
C25 P1 C33 C34 7.9(2) . . . . ?
C27 P1 C33 C34 -100.37(19) . . . . ?
Ir1 P1 C33 C34 129.72(16) . . . . ?
C38 C33 C34 C35 -0.6(3) . . . . ?
P1 C33 C34 C35 -177.94(19) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C34 C35 C36 C37 0.4(4) . . . . ?
C35 C36 C37 C38 0.2(4) . . . . ?
C34 C33 C38 C37 1.2(3) . . . . ?
P1 C33 C38 C37 178.63(18) . . . . ?
C36 C37 C38 C33 -1.0(4) . . . . ?
C26 P2 C39 C44 -1.3(2) . . . . ?
C45 P2 C39 C44 -109.44(18) . . . . ?
Ir1 P2 C39 C44 118.62(16) . . . . ?
C26 P2 C39 C40 -178.15(18) . . . . ?
C45 P2 C39 C40 73.76(19) . . . . ?
Ir1 P2 C39 C40 -58.2(2) . . . . ?
C44 C39 C40 C41 2.7(3) . . . . ?
P2 C39 C40 C41 179.6(2) . . . . ?
C39 C40 C41 C42 -0.7(4) . . . . ?
C40 C41 C42 C43 -1.6(4) . . . . ?
C41 C42 C43 C44 1.8(4) . . . . ?
C42 C43 C44 C39 0.3(4) . . . . ?
C40 C39 C44 C43 -2.6(3) . . . . ?
P2 C39 C44 C43 -179.37(18) . . . . ?
C26 P2 C45 C50 27.9(2) . . . . ?
C39 P2 C45 C50 135.95(18) . . . . ?
Ir1 P2 C45 C50 -88.50(18) . . . . ?
C26 P2 C45 C46 -158.94(18) . . . . ?
C39 P2 C45 C46 -50.9(2) . . . . ?
Ir1 P2 C45 C46 84.60(18) . . . . ?
C50 C45 C46 C47 1.5(3) . . . . ?
P2 C45 C46 C47 -171.67(19) . . . . ?
C45 C46 C47 C48 0.6(4) . . . . ?
C46 C47 C48 C49 -2.4(4) . . . . ?
C47 C48 C49 C50 2.1(4) . . . . ?
C48 C49 C50 C45 -0.1(4) . . . . ?
C46 C45 C50 C49 -1.7(3) . . . . ?
P2 C45 C50 C49 171.55(19) . . . . ?
C64 O63 C62 C61 174.1(3) . . . . ?
C62 O63 C64 C65 178.6(2) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/diethyl ether'
####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1423257'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-04-28
_audit_creation_method           'by CrystalStructure 4.1'

# start Validation Reply Form
_vrf_PLAT602_4a                  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Likely filled with poorly ordered solvent molecules.  Attempts were
 made to model these, but nothing chemically sensible could be resolved.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C79 H64 F10 Ir N2 O P3'
_chemical_formula_moiety         'C79 H64 F4 Ir N2 O P2, F6 P'
_chemical_formula_weight         1532.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.785(2)
_cell_length_b                   16.055(3)
_cell_length_c                   20.759(4)
_cell_angle_alpha                104.611(4)
_cell_angle_beta                 95.053(3)
_cell_angle_gamma                104.351(4)
_cell_volume                     3634.3(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5143
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      25.30
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544.00
_exptl_absorpt_coefficient_mu    1.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_T_max  0.980

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            44023
_diffrn_reflns_av_R_equivalents  0.1252
_diffrn_reflns_theta_max         25.377
_diffrn_reflns_theta_min         1.807
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             13118
_reflns_number_gt                8477
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.1815
_refine_ls_wR_factor_gt          0.1546
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13118
_refine_ls_number_parameters     873
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0917P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.52
_refine_diff_density_min         -1.06
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.23636(3) 0.12708(3) 0.28813(2) 0.02273(15) Uani 1 1 d . . . . .
P1 P 0.4400(2) 0.11435(17) 0.27991(12) 0.0256(6) Uani 1 1 d . . . . .
P2 P 0.1409(2) 0.06466(17) 0.16546(12) 0.0256(6) Uani 1 1 d . . . . .
P91 P 0.0069(3) 0.4082(3) 0.1562(2) 0.0678(11) Uani 1 1 d . . . . .
F10 F 0.3062(6) 0.1384(4) 0.5517(3) 0.0532(17) Uani 1 1 d . . . . .
F12 F 0.4188(7) 0.4086(4) 0.4992(3) 0.0629(19) Uani 1 1 d . . . . .
F31 F -0.0838(5) 0.3083(4) 0.3652(3) 0.0443(15) Uani 1 1 d . . . . .
F33 F -0.1816(5) 0.0076(4) 0.3558(3) 0.0561(17) Uani 1 1 d . . . . .
F91 F 0.1135(7) 0.4879(6) 0.2023(5) 0.106(3) Uani 1 1 d . . . . .
F92 F 0.0959(9) 0.3589(8) 0.1292(7) 0.153(5) Uani 1 1 d . . . . .
F93 F 0.0017(11) 0.3608(7) 0.2155(5) 0.137(4) Uani 1 1 d . . . . .
F94 F -0.1004(7) 0.3271(5) 0.1114(4) 0.084(2) Uani 1 1 d . . . . .
F95 F -0.0857(8) 0.4522(5) 0.1899(5) 0.117(4) Uani 1 1 d . . . . .
F96 F 0.0088(10) 0.4567(10) 0.1026(6) 0.167(6) Uani 1 1 d . . . . .
O45 O 0.3898(5) 0.1280(4) 0.1487(3) 0.0314(16) Uani 1 1 d . . . . .
N1 N 0.2986(6) 0.2606(5) 0.2923(4) 0.0229(17) Uani 1 1 d . . . . .
N22 N 0.1597(6) 0.0049(5) 0.3041(3) 0.0222(17) Uani 1 1 d . . . . .
C2 C 0.3419(8) 0.3191(6) 0.3550(4) 0.026(2) Uani 1 1 d . . . . .
C3 C 0.3804(8) 0.4109(6) 0.3634(5) 0.029(2) Uani 1 1 d . . . . .
H3 H 0.4127 0.4506 0.4072 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3723(8) 0.4454(6) 0.3090(5) 0.031(2) Uani 1 1 d . . . . .
C5 C 0.3255(9) 0.3855(7) 0.2462(5) 0.038(3) Uani 1 1 d . . . . .
H5 H 0.3176 0.4062 0.2074 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2903(8) 0.2947(6) 0.2405(5) 0.028(2) Uani 1 1 d . . . . .
H6 H 0.2583 0.2542 0.1970 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3357(8) 0.2761(6) 0.4095(4) 0.027(2) Uani 1 1 d . . . . .
C8 C 0.2909(7) 0.1817(6) 0.3893(4) 0.022(2) Uani 1 1 d . . . . .
C9 C 0.2822(9) 0.1382(7) 0.4386(5) 0.032(2) Uani 1 1 d . . . . .
H9 H 0.2511 0.0748 0.4265 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3181(9) 0.1856(8) 0.5046(5) 0.037(3) Uani 1 1 d . . . . .
C11 C 0.3629(9) 0.2752(7) 0.5269(5) 0.036(3) Uani 1 1 d . . . . .
H11 H 0.3884 0.3061 0.5734 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3694(9) 0.3186(7) 0.4784(5) 0.036(3) Uani 1 1 d . . . . .
C13 C 0.4062(9) 0.5428(6) 0.3170(5) 0.030(2) Uani 1 1 d . . . . .
C14 C 0.3289(10) 0.5915(7) 0.3424(5) 0.036(3) Uani 1 1 d . . . . .
C15 C 0.3544(10) 0.6799(8) 0.3449(5) 0.043(3) Uani 1 1 d . . . . .
H15 H 0.3021 0.7134 0.3621 0.052 Uiso 1 1 calc R U . . .
C16 C 0.4550(11) 0.7223(7) 0.3228(5) 0.046(3) Uani 1 1 d . . . . .
C17 C 0.5303(11) 0.6729(8) 0.2986(5) 0.046(3) Uani 1 1 d . . . . .
H17 H 0.6003 0.7017 0.2844 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5073(10) 0.5820(7) 0.2941(5) 0.040(3) Uani 1 1 d . . . . .
C19 C 0.2173(11) 0.5503(8) 0.3656(6) 0.055(3) Uani 1 1 d . . . . .
H19A H 0.1755 0.5958 0.3804 0.066 Uiso 1 1 calc R U . . .
H19B H 0.2370 0.5272 0.4033 0.066 Uiso 1 1 calc R U . . .
H19C H 0.1662 0.5010 0.3283 0.066 Uiso 1 1 calc R U . . .
C20 C 0.4826(13) 0.8214(8) 0.3257(6) 0.065(4) Uani 1 1 d . . . . .
H20A H 0.4334 0.8282 0.2879 0.079 Uiso 1 1 calc R U . . .
H20B H 0.5666 0.8443 0.3228 0.079 Uiso 1 1 calc R U . . .
H20C H 0.4654 0.8551 0.3683 0.079 Uiso 1 1 calc R U . . .
C21 C 0.5925(11) 0.5315(8) 0.2682(7) 0.064(4) Uani 1 1 d . . . . .
H21A H 0.5564 0.4887 0.2241 0.077 Uiso 1 1 calc R U . . .
H21B H 0.6117 0.4990 0.2999 0.077 Uiso 1 1 calc R U . . .
H21C H 0.6653 0.5736 0.2636 0.077 Uiso 1 1 calc R U . . .
C23 C 0.0492(8) -0.0074(6) 0.3215(4) 0.024(2) Uani 1 1 d . . . . .
C24 C -0.0026(8) -0.0822(6) 0.3396(4) 0.028(2) Uani 1 1 d . . . . .
H24 H -0.0810 -0.0909 0.3497 0.033 Uiso 1 1 calc R U . . .
C25 C 0.0562(8) -0.1459(6) 0.3435(4) 0.028(2) Uani 1 1 d . . . . .
C26 C 0.1672(9) -0.1325(6) 0.3267(5) 0.032(2) Uani 1 1 d . . . . .
H26 H 0.2104 -0.1747 0.3287 0.039 Uiso 1 1 calc R U . . .
C27 C 0.2162(8) -0.0582(7) 0.3070(5) 0.030(2) Uani 1 1 d . . . . .
H27 H 0.2933 -0.0505 0.2949 0.036 Uiso 1 1 calc R U . . .
C28 C 0.0036(8) 0.0711(6) 0.3264(4) 0.029(2) Uani 1 1 d . . . . .
C29 C 0.0817(8) 0.1468(6) 0.3148(4) 0.024(2) Uani 1 1 d . . . . .
C30 C 0.0477(8) 0.2273(7) 0.3291(5) 0.031(2) Uani 1 1 d . . . . .
H30 H 0.0987 0.2802 0.3237 0.037 Uiso 1 1 calc R U . . .
C31 C -0.0565(9) 0.2293(7) 0.3504(5) 0.035(3) Uani 1 1 d . . . . .
C32 C -0.1361(9) 0.1559(8) 0.3601(5) 0.037(3) Uani 1 1 d . . . . .
H32 H -0.2089 0.1592 0.3754 0.044 Uiso 1 1 calc R U . . .
C33 C -0.1033(8) 0.0789(7) 0.3463(5) 0.030(2) Uani 1 1 d . . . . .
C34 C 0.0033(8) -0.2254(7) 0.3678(5) 0.032(2) Uani 1 1 d . . . . .
C35 C -0.0184(10) -0.3107(8) 0.3254(6) 0.048(3) Uani 1 1 d . . . . .
C36 C -0.0650(11) -0.3848(8) 0.3493(7) 0.056(3) Uani 1 1 d . . . . .
H36 H -0.0786 -0.4438 0.3204 0.067 Uiso 1 1 calc R U . . .
C37 C -0.0905(11) -0.3737(9) 0.4125(8) 0.060(4) Uani 1 1 d . . . . .
C38 C -0.0696(10) -0.2873(9) 0.4544(6) 0.052(3) Uani 1 1 d . . . . .
H38 H -0.0877 -0.2793 0.4988 0.062 Uiso 1 1 calc R U . . .
C39 C -0.0234(9) -0.2130(7) 0.4336(5) 0.040(3) Uani 1 1 d . . . . .
C40 C 0.0069(17) -0.3295(8) 0.2535(7) 0.086(5) Uani 1 1 d . . . . .
H40A H 0.0925 -0.3085 0.2540 0.104 Uiso 1 1 calc R U . . .
H40B H -0.0341 -0.2979 0.2289 0.104 Uiso 1 1 calc R U . . .
H40C H -0.0215 -0.3941 0.2313 0.104 Uiso 1 1 calc R U . . .
C41 C -0.1434(14) -0.4530(9) 0.4381(9) 0.093(5) Uani 1 1 d . . . . .
H41A H -0.0953 -0.4953 0.4300 0.112 Uiso 1 1 calc R U . . .
H41B H -0.2246 -0.4830 0.4144 0.112 Uiso 1 1 calc R U . . .
H41C H -0.1444 -0.4319 0.4866 0.112 Uiso 1 1 calc R U . . .
C42 C 0.0015(12) -0.1212(8) 0.4815(5) 0.056(3) Uani 1 1 d . . . . .
H42A H -0.0134 -0.1262 0.5263 0.067 Uiso 1 1 calc R U . . .
H42B H -0.0503 -0.0890 0.4653 0.067 Uiso 1 1 calc R U . . .
H42C H 0.0846 -0.0881 0.4843 0.067 Uiso 1 1 calc R U . . .
C43 C 0.5325(8) 0.1967(6) 0.2459(5) 0.028(2) Uani 1 1 d . . . . .
C44 C 0.4944(8) 0.1931(7) 0.1800(5) 0.031(2) Uani 1 1 d . . . . .
C46 C 0.3175(8) 0.1530(6) 0.1050(5) 0.028(2) Uani 1 1 d . . . . .
C47 C 0.1967(8) 0.1252(6) 0.1057(4) 0.026(2) Uani 1 1 d . . . . .
C48 C 0.1236(9) 0.1518(6) 0.0622(4) 0.031(2) Uani 1 1 d . . . . .
H48 H 0.0398 0.1313 0.0584 0.037 Uiso 1 1 calc R U . . .
C49 C 0.1727(9) 0.2074(7) 0.0251(5) 0.034(2) Uani 1 1 d . . . . .
H49 H 0.1223 0.2265 -0.0028 0.041 Uiso 1 1 calc R U . . .
C50 C 0.2946(9) 0.2359(7) 0.0276(5) 0.038(3) Uani 1 1 d . . . . .
H50 H 0.3263 0.2751 0.0021 0.046 Uiso 1 1 calc R U . . .
C51 C 0.3706(9) 0.2083(7) 0.0668(5) 0.036(2) Uani 1 1 d . . . . .
C52 C 0.5013(9) 0.2313(8) 0.0713(5) 0.045(3) Uani 1 1 d . . . . .
C53 C 0.5531(8) 0.2477(7) 0.1447(5) 0.035(2) Uani 1 1 d . . . . .
C54 C 0.6573(9) 0.3108(7) 0.1791(5) 0.040(3) Uani 1 1 d . . . . .
H54 H 0.6996 0.3516 0.1575 0.048 Uiso 1 1 calc R U . . .
C55 C 0.7011(8) 0.3157(7) 0.2446(5) 0.036(3) Uani 1 1 d . . . . .
H55 H 0.7737 0.3589 0.2670 0.044 Uiso 1 1 calc R U . . .
C56 C 0.6414(8) 0.2594(6) 0.2770(5) 0.031(2) Uani 1 1 d . . . . .
H56 H 0.6738 0.2625 0.3214 0.037 Uiso 1 1 calc R U . . .
C57 C 0.5509(10) 0.3103(10) 0.0457(7) 0.078(5) Uani 1 1 d . . . . .
H57A H 0.5362 0.3640 0.0744 0.094 Uiso 1 1 calc R U . . .
H57B H 0.5122 0.2986 -0.0007 0.094 Uiso 1 1 calc R U . . .
H57C H 0.6365 0.3197 0.0467 0.094 Uiso 1 1 calc R U . . .
C58 C 0.5343(11) 0.1503(10) 0.0285(6) 0.069(4) Uani 1 1 d . . . . .
H58A H 0.4962 0.1356 -0.0184 0.082 Uiso 1 1 calc R U . . .
H58B H 0.5071 0.0988 0.0460 0.082 Uiso 1 1 calc R U . . .
H58C H 0.6206 0.1649 0.0307 0.082 Uiso 1 1 calc R U . . .
C59 C 0.5222(8) 0.1309(7) 0.3637(5) 0.027(2) Uani 1 1 d . . . . .
C60 C 0.5675(8) 0.2149(7) 0.4098(5) 0.032(2) Uani 1 1 d . . . . .
H60 H 0.5578 0.2663 0.3977 0.038 Uiso 1 1 calc R U . . .
C61 C 0.6268(9) 0.2250(8) 0.4731(5) 0.040(3) Uani 1 1 d . . . . .
H61 H 0.6583 0.2832 0.5039 0.048 Uiso 1 1 calc R U . . .
C62 C 0.6402(9) 0.1521(9) 0.4914(5) 0.046(3) Uani 1 1 d . . . . .
H62 H 0.6817 0.1594 0.5347 0.056 Uiso 1 1 calc R U . . .
C63 C 0.5934(10) 0.0667(8) 0.4469(5) 0.047(3) Uani 1 1 d . . . . .
H63 H 0.6007 0.0153 0.4598 0.056 Uiso 1 1 calc R U . . .
C64 C 0.5367(9) 0.0582(7) 0.3842(5) 0.034(2) Uani 1 1 d . . . . .
H64 H 0.5060 -0.0001 0.3535 0.041 Uiso 1 1 calc R U . . .
C65 C 0.4775(8) 0.0143(7) 0.2324(5) 0.030(2) Uani 1 1 d . . . . .
C66 C 0.5951(9) 0.0106(7) 0.2394(5) 0.037(3) Uani 1 1 d . . . . .
H66 H 0.6562 0.0609 0.2668 0.044 Uiso 1 1 calc R U . . .
C67 C 0.6219(10) -0.0667(8) 0.2063(5) 0.045(3) Uani 1 1 d . . . . .
H67 H 0.7014 -0.0699 0.2128 0.054 Uiso 1 1 calc R U . . .
C68 C 0.5380(10) -0.1374(8) 0.1651(5) 0.046(3) Uani 1 1 d . . . . .
H68 H 0.5589 -0.1894 0.1426 0.055 Uiso 1 1 calc R U . . .
C69 C 0.4224(11) -0.1352(8) 0.1551(6) 0.054(3) Uani 1 1 d . . . . .
H69 H 0.3635 -0.1848 0.1253 0.065 Uiso 1 1 calc R U . . .
C70 C 0.3920(9) -0.0580(7) 0.1898(5) 0.035(3) Uani 1 1 d . . . . .
H70 H 0.3120 -0.0561 0.1837 0.042 Uiso 1 1 calc R U . . .
C71 C -0.0149(8) 0.0631(6) 0.1510(4) 0.025(2) Uani 1 1 d . . . . .
C72 C -0.0445(9) 0.1423(7) 0.1729(5) 0.034(2) Uani 1 1 d . . . . .
H72 H 0.0153 0.1951 0.1978 0.040 Uiso 1 1 calc R U . . .
C73 C -0.1593(11) 0.1460(9) 0.1593(5) 0.046(3) Uani 1 1 d . . . . .
H73 H -0.1782 0.2009 0.1760 0.055 Uiso 1 1 calc R U . . .
C74 C -0.2449(10) 0.0726(10) 0.1223(6) 0.049(3) Uani 1 1 d . . . . .
H74 H -0.3240 0.0755 0.1128 0.059 Uiso 1 1 calc R U . . .
C75 C -0.2170(9) -0.0068(9) 0.0985(5) 0.045(3) Uani 1 1 d . . . . .
H75 H -0.2766 -0.0586 0.0717 0.054 Uiso 1 1 calc R U . . .
C76 C -0.1030(9) -0.0111(7) 0.1133(5) 0.035(2) Uani 1 1 d . . . . .
H76 H -0.0849 -0.0664 0.0972 0.042 Uiso 1 1 calc R U . . .
C77 C 0.1314(8) -0.0515(7) 0.1209(4) 0.028(2) Uani 1 1 d . . . . .
C78 C 0.1674(8) -0.0738(7) 0.0586(5) 0.030(2) Uani 1 1 d . . . . .
H78 H 0.2007 -0.0276 0.0392 0.036 Uiso 1 1 calc R U . . .
C79 C 0.1557(9) -0.1621(8) 0.0241(5) 0.039(3) Uani 1 1 d . . . . .
H79 H 0.1804 -0.1759 -0.0188 0.047 Uiso 1 1 calc R U . . .
C80 C 0.1089(9) -0.2293(7) 0.0515(5) 0.037(3) Uani 1 1 d . . . . .
H80 H 0.1020 -0.2898 0.0281 0.044 Uiso 1 1 calc R U . . .
C81 C 0.0712(9) -0.2086(7) 0.1141(5) 0.039(3) Uani 1 1 d . . . . .
H81 H 0.0387 -0.2550 0.1335 0.047 Uiso 1 1 calc R U . . .
C82 C 0.0813(8) -0.1206(7) 0.1477(5) 0.034(2) Uani 1 1 d . . . . .
H82 H 0.0537 -0.1070 0.1896 0.040 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C29 2.026(9) . ?
Ir1 C8 2.037(8) . ?
Ir1 N1 2.064(7) . ?
Ir1 N22 2.068(7) . ?
Ir1 P1 2.476(2) . ?
Ir1 P2 2.531(2) . ?
P1 C43 1.824(9) . ?
P1 C59 1.838(9) . ?
P1 C65 1.838(10) . ?
P2 C71 1.827(9) . ?
P2 C77 1.831(10) . ?
P2 C47 1.832(9) . ?
P91 F96 1.509(11) . ?
P91 F92 1.528(10) . ?
P91 F95 1.564(9) . ?
P91 F91 1.583(9) . ?
P91 F94 1.589(8) . ?
P91 F93 1.602(11) . ?
F10 C10 1.377(11) . ?
F12 C12 1.355(11) . ?
F31 C31 1.354(11) . ?
F33 C33 1.351(11) . ?
O45 C44 1.382(11) . ?
O45 C46 1.389(10) . ?
N1 C6 1.329(11) . ?
N1 C2 1.367(11) . ?
N22 C27 1.353(11) . ?
N22 C23 1.362(11) . ?
C2 C3 1.391(13) . ?
C2 C7 1.465(12) . ?
C3 C4 1.383(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(13) . ?
C4 C13 1.476(13) . ?
C5 C6 1.384(13) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.393(13) . ?
C7 C8 1.413(13) . ?
C8 C9 1.374(12) . ?
C9 C10 1.360(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.344(14) . ?
C11 C12 1.359(14) . ?
C11 H11 0.9500 . ?
C13 C18 1.386(14) . ?
C13 C14 1.396(14) . ?
C14 C15 1.363(14) . ?
C14 C19 1.497(15) . ?
C15 C16 1.389(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(16) . ?
C16 C20 1.526(15) . ?
C17 C18 1.393(15) . ?
C17 H17 0.9500 . ?
C18 C21 1.495(16) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.364(12) . ?
C23 C28 1.473(13) . ?
C24 C25 1.384(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.362(13) . ?
C25 C34 1.504(13) . ?
C26 C27 1.368(13) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.385(13) . ?
C28 C29 1.420(13) . ?
C29 C30 1.415(13) . ?
C30 C31 1.346(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(14) . ?
C32 C33 1.354(14) . ?
C32 H32 0.9500 . ?
C34 C35 1.376(15) . ?
C34 C39 1.404(14) . ?
C35 C36 1.409(16) . ?
C35 C40 1.518(17) . ?
C36 C37 1.348(17) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(18) . ?
C37 C41 1.517(17) . ?
C38 C39 1.373(14) . ?
C38 H38 0.9500 . ?
C39 C42 1.499(16) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.385(13) . ?
C43 C56 1.400(13) . ?
C44 C53 1.378(13) . ?
C46 C47 1.385(13) . ?
C46 C51 1.406(13) . ?
C47 C48 1.407(13) . ?
C48 C49 1.375(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.481(14) . ?
C52 C57 1.503(16) . ?
C52 C53 1.521(14) . ?
C52 C58 1.536(18) . ?
C53 C54 1.381(14) . ?
C54 C55 1.389(14) . ?
C54 H54 0.9500 . ?
C55 C56 1.356(13) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C64 1.381(13) . ?
C59 C60 1.387(13) . ?
C60 C61 1.385(13) . ?
C60 H60 0.9500 . ?
C61 C62 1.359(15) . ?
C61 H61 0.9500 . ?
C62 C63 1.389(16) . ?
C62 H62 0.9500 . ?
C63 C64 1.368(14) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.375(13) . ?
C65 C66 1.397(13) . ?
C66 C67 1.385(15) . ?
C66 H66 0.9500 . ?
C67 C68 1.343(15) . ?
C67 H67 0.9500 . ?
C68 C69 1.370(16) . ?
C68 H68 0.9500 . ?
C69 C70 1.412(15) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C76 1.373(13) . ?
C71 C72 1.378(13) . ?
C72 C73 1.377(15) . ?
C72 H72 0.9500 . ?
C73 C74 1.347(16) . ?
C73 H73 0.9500 . ?
C74 C75 1.377(16) . ?
C74 H74 0.9500 . ?
C75 C76 1.373(14) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.386(13) . ?
C77 C82 1.389(13) . ?
C78 C79 1.383(14) . ?
C78 H78 0.9500 . ?
C79 C80 1.365(14) . ?
C79 H79 0.9500 . ?
C80 C81 1.399(14) . ?
C80 H80 0.9500 . ?
C81 C82 1.379(14) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?

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
C29 Ir1 C8 81.2(3) . . ?
C29 Ir1 N1 90.4(3) . . ?
C8 Ir1 N1 79.9(3) . . ?
C29 Ir1 N22 79.8(3) . . ?
C8 Ir1 N22 89.7(3) . . ?
N1 Ir1 N22 166.8(3) . . ?
C29 Ir1 P1 168.6(2) . . ?
C8 Ir1 P1 87.4(2) . . ?
N1 Ir1 P1 88.2(2) . . ?
N22 Ir1 P1 99.6(2) . . ?
C29 Ir1 P2 90.5(3) . . ?
C8 Ir1 P2 171.7(2) . . ?
N1 Ir1 P2 99.3(2) . . ?
N22 Ir1 P2 89.78(19) . . ?
P1 Ir1 P2 100.81(8) . . ?
C43 P1 C59 104.7(4) . . ?
C43 P1 C65 98.4(4) . . ?
C59 P1 C65 99.7(4) . . ?
C43 P1 Ir1 115.2(3) . . ?
C59 P1 Ir1 110.7(3) . . ?
C65 P1 Ir1 125.3(3) . . ?
C71 P2 C77 100.7(4) . . ?
C71 P2 C47 99.1(4) . . ?
C77 P2 C47 102.5(4) . . ?
C71 P2 Ir1 113.7(3) . . ?
C77 P2 Ir1 119.1(3) . . ?
C47 P2 Ir1 118.6(3) . . ?
F96 P91 F92 94.4(9) . . ?
F96 P91 F95 92.3(8) . . ?
F92 P91 F95 173.3(8) . . ?
F96 P91 F91 90.0(6) . . ?
F92 P91 F91 89.3(6) . . ?
F95 P91 F91 91.3(5) . . ?
F96 P91 F94 91.5(6) . . ?
F92 P91 F94 90.7(5) . . ?
F95 P91 F94 88.5(4) . . ?
F91 P91 F94 178.5(6) . . ?
F96 P91 F93 176.8(9) . . ?
F92 P91 F93 88.6(8) . . ?
F95 P91 F93 84.7(7) . . ?
F91 P91 F93 89.0(6) . . ?
F94 P91 F93 89.4(5) . . ?
C44 O45 C46 114.7(7) . . ?
C6 N1 C2 117.9(8) . . ?
C6 N1 Ir1 125.7(6) . . ?
C2 N1 Ir1 116.2(6) . . ?
C27 N22 C23 117.7(8) . . ?
C27 N22 Ir1 124.9(6) . . ?
C23 N22 Ir1 116.8(6) . . ?
N1 C2 C3 120.5(8) . . ?
N1 C2 C7 113.8(8) . . ?
C3 C2 C7 125.6(8) . . ?
C4 C3 C2 121.0(9) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 117.7(9) . . ?
C5 C4 C13 120.1(8) . . ?
C3 C4 C13 122.1(9) . . ?
C4 C5 C6 118.9(9) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N1 C6 C5 124.0(9) . . ?
N1 C6 H6 118.0 . . ?
C5 C6 H6 118.0 . . ?
C12 C7 C8 117.4(8) . . ?
C12 C7 C2 126.7(9) . . ?
C8 C7 C2 115.9(8) . . ?
C9 C8 C7 118.1(8) . . ?
C9 C8 Ir1 127.7(7) . . ?
C7 C8 Ir1 114.1(6) . . ?
C10 C9 C8 120.2(9) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 124.5(9) . . ?
C11 C10 F10 118.0(9) . . ?
C9 C10 F10 117.5(9) . . ?
C10 C11 C12 115.5(9) . . ?
C10 C11 H11 122.3 . . ?
C12 C11 H11 122.3 . . ?
F12 C12 C11 116.7(9) . . ?
F12 C12 C7 118.9(9) . . ?
C11 C12 C7 124.3(9) . . ?
C18 C13 C14 121.6(9) . . ?
C18 C13 C4 119.9(9) . . ?
C14 C13 C4 118.3(9) . . ?
C15 C14 C13 118.8(10) . . ?
C15 C14 C19 118.3(10) . . ?
C13 C14 C19 122.8(9) . . ?
C14 C15 C16 121.6(11) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 118.3(10) . . ?
C17 C16 C20 120.5(12) . . ?
C15 C16 C20 121.2(12) . . ?
C16 C17 C18 122.2(11) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C17 117.3(10) . . ?
C13 C18 C21 122.4(10) . . ?
C17 C18 C21 120.2(10) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N22 C23 C24 120.5(8) . . ?
N22 C23 C28 113.1(8) . . ?
C24 C23 C28 126.0(8) . . ?
C23 C24 C25 121.5(9) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 117.5(8) . . ?
C26 C25 C34 120.3(9) . . ?
C24 C25 C34 122.1(9) . . ?
C25 C26 C27 119.9(9) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
N22 C27 C26 122.8(9) . . ?
N22 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C33 C28 C29 118.4(9) . . ?
C33 C28 C23 125.5(9) . . ?
C29 C28 C23 115.9(8) . . ?
C30 C29 C28 117.0(8) . . ?
C30 C29 Ir1 128.4(7) . . ?
C28 C29 Ir1 114.3(6) . . ?
C31 C30 C29 120.4(9) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 F31 118.2(9) . . ?
C30 C31 C32 123.9(10) . . ?
F31 C31 C32 117.8(9) . . ?
C33 C32 C31 115.6(9) . . ?
C33 C32 H32 122.2 . . ?
C31 C32 H32 122.2 . . ?
F33 C33 C32 115.2(9) . . ?
F33 C33 C28 120.1(9) . . ?
C32 C33 C28 124.6(9) . . ?
C35 C34 C39 120.0(9) . . ?
C35 C34 C25 119.7(9) . . ?
C39 C34 C25 120.3(9) . . ?
C34 C35 C36 119.2(11) . . ?
C34 C35 C40 123.0(10) . . ?
C36 C35 C40 117.7(11) . . ?
C37 C36 C35 121.3(11) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 118.9(11) . . ?
C36 C37 C41 121.7(13) . . ?
C38 C37 C41 119.4(13) . . ?
C39 C38 C37 122.0(11) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C34 118.6(10) . . ?
C38 C39 C42 120.0(10) . . ?
C34 C39 C42 121.3(9) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C56 116.0(8) . . ?
C44 C43 P1 116.1(7) . . ?
C56 C43 P1 127.7(7) . . ?
C53 C44 O45 119.5(8) . . ?
C53 C44 C43 125.0(9) . . ?
O45 C44 C43 115.5(8) . . ?
C47 C46 O45 116.4(8) . . ?
C47 C46 C51 124.7(8) . . ?
O45 C46 C51 118.9(8) . . ?
C46 C47 C48 116.3(8) . . ?
C46 C47 P2 120.1(7) . . ?
C48 C47 P2 123.4(7) . . ?
C49 C48 C47 120.4(9) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 121.2(9) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C51 C50 C49 121.0(9) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C46 116.3(9) . . ?
C50 C51 C52 125.8(9) . . ?
C46 C51 C52 117.9(8) . . ?
C51 C52 C57 112.9(9) . . ?
C51 C52 C53 107.2(8) . . ?
C57 C52 C53 111.8(10) . . ?
C51 C52 C58 108.6(10) . . ?
C57 C52 C58 107.9(10) . . ?
C53 C52 C58 108.3(9) . . ?
C44 C53 C54 116.2(9) . . ?
C44 C53 C52 117.9(9) . . ?
C54 C53 C52 125.9(9) . . ?
C53 C54 C55 121.1(9) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C56 C55 C54 120.7(9) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C43 120.9(9) . . ?
C55 C56 H56 119.5 . . ?
C43 C56 H56 119.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C52 C58 H58A 109.5 . . ?
C52 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C52 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C64 C59 C60 117.2(8) . . ?
C64 C59 P1 120.5(7) . . ?
C60 C59 P1 122.3(7) . . ?
C61 C60 C59 120.9(10) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C62 C61 C60 120.2(10) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C63 120.3(10) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C63 C62 118.7(10) . . ?
C64 C63 H63 120.7 . . ?
C62 C63 H63 120.7 . . ?
C63 C64 C59 122.7(10) . . ?
C63 C64 H64 118.7 . . ?
C59 C64 H64 118.7 . . ?
C70 C65 C66 118.7(9) . . ?
C70 C65 P1 121.4(7) . . ?
C66 C65 P1 119.9(8) . . ?
C67 C66 C65 119.7(10) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C68 C67 C66 121.4(10) . . ?
C68 C67 H67 119.3 . . ?
C66 C67 H67 119.3 . . ?
C67 C68 C69 120.6(11) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C68 C69 C70 119.1(11) . . ?
C68 C69 H69 120.4 . . ?
C70 C69 H69 120.4 . . ?
C65 C70 C69 120.5(9) . . ?
C65 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C76 C71 C72 117.7(8) . . ?
C76 C71 P2 123.2(7) . . ?
C72 C71 P2 118.8(7) . . ?
C73 C72 C71 121.1(10) . . ?
C73 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
C74 C73 C72 120.5(11) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C73 C74 C75 119.4(10) . . ?
C73 C74 H74 120.3 . . ?
C75 C74 H74 120.3 . . ?
C76 C75 C74 120.1(11) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
C71 C76 C75 121.1(10) . . ?
C71 C76 H76 119.5 . . ?
C75 C76 H76 119.5 . . ?
C78 C77 C82 118.1(9) . . ?
C78 C77 P2 121.7(8) . . ?
C82 C77 P2 120.2(7) . . ?
C79 C78 C77 121.4(10) . . ?
C79 C78 H78 119.3 . . ?
C77 C78 H78 119.3 . . ?
C80 C79 C78 120.1(10) . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 C81 119.7(9) . . ?
C79 C80 H80 120.2 . . ?
C81 C80 H80 120.2 . . ?
C82 C81 C80 119.9(10) . . ?
C82 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
C81 C82 C77 120.9(10) . . ?
C81 C82 H82 119.5 . . ?
C77 C82 H82 119.5 . . ?

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
C6 N1 C2 C3 -2.6(12) . . . . ?
Ir1 N1 C2 C3 -176.8(7) . . . . ?
C6 N1 C2 C7 173.8(8) . . . . ?
Ir1 N1 C2 C7 -0.4(9) . . . . ?
N1 C2 C3 C4 2.1(14) . . . . ?
C7 C2 C3 C4 -173.8(9) . . . . ?
C2 C3 C4 C5 -0.5(14) . . . . ?
C2 C3 C4 C13 176.5(9) . . . . ?
C3 C4 C5 C6 -0.6(14) . . . . ?
C13 C4 C5 C6 -177.6(9) . . . . ?
C2 N1 C6 C5 1.6(13) . . . . ?
Ir1 N1 C6 C5 175.2(7) . . . . ?
C4 C5 C6 N1 0.0(15) . . . . ?
N1 C2 C7 C12 -177.8(9) . . . . ?
C3 C2 C7 C12 -1.6(15) . . . . ?
N1 C2 C7 C8 2.3(11) . . . . ?
C3 C2 C7 C8 178.5(8) . . . . ?
C12 C7 C8 C9 0.7(13) . . . . ?
C2 C7 C8 C9 -179.4(8) . . . . ?
C12 C7 C8 Ir1 177.0(7) . . . . ?
C2 C7 C8 Ir1 -3.1(10) . . . . ?
C7 C8 C9 C10 -1.1(14) . . . . ?
Ir1 C8 C9 C10 -176.8(7) . . . . ?
C8 C9 C10 C11 0.2(16) . . . . ?
C8 C9 C10 F10 179.4(8) . . . . ?
C9 C10 C11 C12 1.1(16) . . . . ?
F10 C10 C11 C12 -178.1(9) . . . . ?
C10 C11 C12 F12 -177.4(9) . . . . ?
C10 C11 C12 C7 -1.5(16) . . . . ?
C8 C7 C12 F12 176.4(8) . . . . ?
C2 C7 C12 F12 -3.4(15) . . . . ?
C8 C7 C12 C11 0.6(15) . . . . ?
C2 C7 C12 C11 -179.3(10) . . . . ?
C5 C4 C13 C18 -73.3(13) . . . . ?
C3 C4 C13 C18 109.7(11) . . . . ?
C5 C4 C13 C14 101.2(11) . . . . ?
C3 C4 C13 C14 -75.7(12) . . . . ?
C18 C13 C14 C15 -0.2(14) . . . . ?
C4 C13 C14 C15 -174.7(9) . . . . ?
C18 C13 C14 C19 178.1(10) . . . . ?
C4 C13 C14 C19 3.7(14) . . . . ?
C13 C14 C15 C16 -0.1(14) . . . . ?
C19 C14 C15 C16 -178.5(10) . . . . ?
C14 C15 C16 C17 -0.6(15) . . . . ?
C14 C15 C16 C20 179.9(9) . . . . ?
C15 C16 C17 C18 1.6(15) . . . . ?
C20 C16 C17 C18 -178.9(10) . . . . ?
C14 C13 C18 C17 1.2(14) . . . . ?
C4 C13 C18 C17 175.5(9) . . . . ?
C14 C13 C18 C21 178.6(10) . . . . ?
C4 C13 C18 C21 -7.1(15) . . . . ?
C16 C17 C18 C13 -1.8(15) . . . . ?
C16 C17 C18 C21 -179.3(10) . . . . ?
C27 N22 C23 C24 -1.6(12) . . . . ?
Ir1 N22 C23 C24 -173.3(6) . . . . ?
C27 N22 C23 C28 171.3(7) . . . . ?
Ir1 N22 C23 C28 -0.5(9) . . . . ?
N22 C23 C24 C25 2.6(13) . . . . ?
C28 C23 C24 C25 -169.3(8) . . . . ?
C23 C24 C25 C26 -1.8(13) . . . . ?
C23 C24 C25 C34 175.8(8) . . . . ?
C24 C25 C26 C27 0.1(14) . . . . ?
C34 C25 C26 C27 -177.5(8) . . . . ?
C23 N22 C27 C26 -0.2(12) . . . . ?
Ir1 N22 C27 C26 170.9(7) . . . . ?
C25 C26 C27 N22 0.9(14) . . . . ?
N22 C23 C28 C33 -176.7(8) . . . . ?
C24 C23 C28 C33 -4.3(14) . . . . ?
N22 C23 C28 C29 -1.9(11) . . . . ?
C24 C23 C28 C29 170.4(8) . . . . ?
C33 C28 C29 C30 4.4(12) . . . . ?
C23 C28 C29 C30 -170.7(8) . . . . ?
C33 C28 C29 Ir1 178.6(7) . . . . ?
C23 C28 C29 Ir1 3.5(10) . . . . ?
C28 C29 C30 C31 -2.4(13) . . . . ?
Ir1 C29 C30 C31 -175.6(7) . . . . ?
C29 C30 C31 F31 178.3(8) . . . . ?
C29 C30 C31 C32 0.3(14) . . . . ?
C30 C31 C32 C33 -0.3(14) . . . . ?
F31 C31 C32 C33 -178.3(8) . . . . ?
C31 C32 C33 F33 -179.9(8) . . . . ?
C31 C32 C33 C28 2.6(14) . . . . ?
C29 C28 C33 F33 177.9(8) . . . . ?
C23 C28 C33 F33 -7.5(14) . . . . ?
C29 C28 C33 C32 -4.8(14) . . . . ?
C23 C28 C33 C32 169.8(9) . . . . ?
C26 C25 C34 C35 -63.7(13) . . . . ?
C24 C25 C34 C35 118.8(11) . . . . ?
C26 C25 C34 C39 116.1(11) . . . . ?
C24 C25 C34 C39 -61.4(13) . . . . ?
C39 C34 C35 C36 -1.5(16) . . . . ?
C25 C34 C35 C36 178.3(10) . . . . ?
C39 C34 C35 C40 179.3(12) . . . . ?
C25 C34 C35 C40 -0.9(17) . . . . ?
C34 C35 C36 C37 1.2(18) . . . . ?
C40 C35 C36 C37 -179.6(13) . . . . ?
C35 C36 C37 C38 -0.4(19) . . . . ?
C35 C36 C37 C41 178.5(12) . . . . ?
C36 C37 C38 C39 -0.2(18) . . . . ?
C41 C37 C38 C39 -179.1(11) . . . . ?
C37 C38 C39 C34 -0.1(16) . . . . ?
C37 C38 C39 C42 -177.9(11) . . . . ?
C35 C34 C39 C38 1.0(15) . . . . ?
C25 C34 C39 C38 -178.8(9) . . . . ?
C35 C34 C39 C42 178.7(10) . . . . ?
C25 C34 C39 C42 -1.1(15) . . . . ?
C59 P1 C43 C44 174.9(8) . . . . ?
C65 P1 C43 C44 72.4(8) . . . . ?
Ir1 P1 C43 C44 -63.3(8) . . . . ?
C59 P1 C43 C56 -0.6(10) . . . . ?
C65 P1 C43 C56 -103.1(9) . . . . ?
Ir1 P1 C43 C56 121.3(8) . . . . ?
C46 O45 C44 C53 -36.9(12) . . . . ?
C46 O45 C44 C43 143.9(9) . . . . ?
C56 C43 C44 C53 -2.2(15) . . . . ?
P1 C43 C44 C53 -178.2(8) . . . . ?
C56 C43 C44 O45 176.9(8) . . . . ?
P1 C43 C44 O45 0.9(11) . . . . ?
C44 O45 C46 C47 -140.5(8) . . . . ?
C44 O45 C46 C51 35.7(11) . . . . ?
O45 C46 C47 C48 179.0(8) . . . . ?
C51 C46 C47 C48 3.0(14) . . . . ?
O45 C46 C47 P2 3.4(11) . . . . ?
C51 C46 C47 P2 -172.5(8) . . . . ?
C71 P2 C47 C46 171.6(8) . . . . ?
C77 P2 C47 C46 -85.2(8) . . . . ?
Ir1 P2 C47 C46 48.2(8) . . . . ?
C71 P2 C47 C48 -3.6(9) . . . . ?
C77 P2 C47 C48 99.6(8) . . . . ?
Ir1 P2 C47 C48 -127.0(7) . . . . ?
C46 C47 C48 C49 -4.1(13) . . . . ?
P2 C47 C48 C49 171.3(7) . . . . ?
C47 C48 C49 C50 2.3(14) . . . . ?
C48 C49 C50 C51 1.1(15) . . . . ?
C49 C50 C51 C46 -2.2(15) . . . . ?
C49 C50 C51 C52 177.3(10) . . . . ?
C47 C46 C51 C50 0.1(15) . . . . ?
O45 C46 C51 C50 -175.8(8) . . . . ?
C47 C46 C51 C52 -179.5(9) . . . . ?
O45 C46 C51 C52 4.7(14) . . . . ?
C50 C51 C52 C57 17.4(16) . . . . ?
C46 C51 C52 C57 -163.1(10) . . . . ?
C50 C51 C52 C53 141.0(10) . . . . ?
C46 C51 C52 C53 -39.5(13) . . . . ?
C50 C51 C52 C58 -102.3(12) . . . . ?
C46 C51 C52 C58 77.3(11) . . . . ?
O45 C44 C53 C54 -179.6(8) . . . . ?
C43 C44 C53 C54 -0.6(15) . . . . ?
O45 C44 C53 C52 -2.0(14) . . . . ?
C43 C44 C53 C52 177.1(10) . . . . ?
C51 C52 C53 C44 38.6(13) . . . . ?
C57 C52 C53 C44 162.8(10) . . . . ?
C58 C52 C53 C44 -78.4(12) . . . . ?
C51 C52 C53 C54 -144.0(10) . . . . ?
C57 C52 C53 C54 -19.8(15) . . . . ?
C58 C52 C53 C54 99.0(12) . . . . ?
C44 C53 C54 C55 2.3(15) . . . . ?
C52 C53 C54 C55 -175.1(10) . . . . ?
C53 C54 C55 C56 -1.2(15) . . . . ?
C54 C55 C56 C43 -1.8(15) . . . . ?
C44 C43 C56 C55 3.4(14) . . . . ?
P1 C43 C56 C55 178.8(8) . . . . ?
C43 P1 C59 C64 -133.8(8) . . . . ?
C65 P1 C59 C64 -32.3(8) . . . . ?
Ir1 P1 C59 C64 101.5(7) . . . . ?
C43 P1 C59 C60 48.9(9) . . . . ?
C65 P1 C59 C60 150.4(8) . . . . ?
Ir1 P1 C59 C60 -75.8(8) . . . . ?
C64 C59 C60 C61 1.3(14) . . . . ?
P1 C59 C60 C61 178.6(7) . . . . ?
C59 C60 C61 C62 -0.8(15) . . . . ?
C60 C61 C62 C63 -0.7(16) . . . . ?
C61 C62 C63 C64 1.6(16) . . . . ?
C62 C63 C64 C59 -1.2(16) . . . . ?
C60 C59 C64 C63 -0.3(14) . . . . ?
P1 C59 C64 C63 -177.6(8) . . . . ?
C43 P1 C65 C70 -120.2(8) . . . . ?
C59 P1 C65 C70 133.2(8) . . . . ?
Ir1 P1 C65 C70 9.0(9) . . . . ?
C43 P1 C65 C66 60.2(8) . . . . ?
C59 P1 C65 C66 -46.4(8) . . . . ?
Ir1 P1 C65 C66 -170.7(6) . . . . ?
C70 C65 C66 C67 -3.0(14) . . . . ?
P1 C65 C66 C67 176.6(7) . . . . ?
C65 C66 C67 C68 2.8(16) . . . . ?
C66 C67 C68 C69 -0.6(17) . . . . ?
C67 C68 C69 C70 -1.1(17) . . . . ?
C66 C65 C70 C69 1.3(14) . . . . ?
P1 C65 C70 C69 -178.3(8) . . . . ?
C68 C69 C70 C65 0.7(16) . . . . ?
C77 P2 C71 C76 -1.9(8) . . . . ?
C47 P2 C71 C76 102.7(8) . . . . ?
Ir1 P2 C71 C76 -130.5(7) . . . . ?
C77 P2 C71 C72 -175.1(7) . . . . ?
C47 P2 C71 C72 -70.4(8) . . . . ?
Ir1 P2 C71 C72 56.4(8) . . . . ?
C76 C71 C72 C73 2.1(13) . . . . ?
P2 C71 C72 C73 175.5(8) . . . . ?
C71 C72 C73 C74 -2.0(15) . . . . ?
C72 C73 C74 C75 0.4(16) . . . . ?
C73 C74 C75 C76 1.1(16) . . . . ?
C72 C71 C76 C75 -0.6(14) . . . . ?
P2 C71 C76 C75 -173.8(8) . . . . ?
C74 C75 C76 C71 -1.0(15) . . . . ?
C71 P2 C77 C78 104.4(7) . . . . ?
C47 P2 C77 C78 2.5(8) . . . . ?
Ir1 P2 C77 C78 -130.6(6) . . . . ?
C71 P2 C77 C82 -72.0(7) . . . . ?
C47 P2 C77 C82 -174.0(7) . . . . ?
Ir1 P2 C77 C82 52.9(8) . . . . ?
C82 C77 C78 C79 -0.9(13) . . . . ?
P2 C77 C78 C79 -177.5(7) . . . . ?
C77 C78 C79 C80 -0.5(14) . . . . ?
C78 C79 C80 C81 0.9(14) . . . . ?
C79 C80 C81 C82 0.1(15) . . . . ?
C80 C81 C82 C77 -1.6(14) . . . . ?
C78 C77 C82 C81 2.0(13) . . . . ?
P2 C77 C82 C81 178.6(7) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/diethyl ether'
####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1423258'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-04-28
_audit_creation_method           'by CrystalStructure 4.1'

# start Validation Reply Form
_vrf_PLAT973_4b                  
;
PROBLEM: Check Calcd Positive Residual Density on     Ir1       2.54 eA-3  
RESPONSE: All crystals were of relatively low quality, and diffracted poorly at
 higher angles, the best available was chosen.  These peaks likely arise from
 Fourier truncation errors, and are generally not statistically significant,
 given the presence of iridium.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C84 H80 F10 Ir N2 O3 P3'
_chemical_formula_moiety         'C84 H80 F4 Ir N2 O3 P2, F6 P, 2(C4 H10 O)'
_chemical_formula_weight         1640.69
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.685(3)
_cell_length_b                   15.072(4)
_cell_length_c                   19.068(5)
_cell_angle_alpha                84.215(7)
_cell_angle_beta                 85.755(8)
_cell_angle_gamma                89.940(6)
_cell_volume                     3617.0(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3752
_cell_measurement_theta_min      1.40
_cell_measurement_theta_max      25.30
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1668.00
_exptl_absorpt_coefficient_mu    1.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.980

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            43498
_diffrn_reflns_av_R_equivalents  0.1366
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_min         1.358
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             13074
_reflns_number_gt                8999
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.1327
_refine_ls_wR_factor_gt          0.1114
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13074
_refine_ls_number_parameters     938
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0182P)²+19.1960P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.05
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.16354(3) 0.42095(2) 0.28854(2) 0.02355(11) Uani 1 1 d . . . . .
P1 P 0.30702(17) 0.44012(14) 0.19397(10) 0.0259(5) Uani 1 1 d . . . . .
P2 P 0.06707(17) 0.29709(14) 0.24557(10) 0.0267(5) Uani 1 1 d . . . . .
P81 P 0.6354(2) 0.12045(19) 0.20914(15) 0.0549(8) Uani 1 1 d . . . . .
F10 F -0.0096(4) 0.3235(3) 0.5539(2) 0.0425(13) Uani 1 1 d . . . . .
F12 F -0.1841(4) 0.5399(4) 0.4174(2) 0.0482(13) Uani 1 1 d . . . . .
F31 F 0.2271(4) 0.7594(3) 0.3523(3) 0.0478(13) Uani 1 1 d . . . . .
F33 F 0.4355(4) 0.5387(3) 0.4551(3) 0.0561(15) Uani 1 1 d . . . . .
F81 F 0.6941(5) 0.1777(4) 0.2591(3) 0.084(2) Uani 1 1 d . . . . .
F82 F 0.6367(6) 0.0368(5) 0.2659(4) 0.101(2) Uani 1 1 d . . . . .
F83 F 0.7458(5) 0.0936(5) 0.1753(4) 0.102(2) Uani 1 1 d . . . . .
F84 F 0.5758(6) 0.0633(5) 0.1595(4) 0.108(3) Uani 1 1 d . . . . .
F85 F 0.6324(5) 0.2042(5) 0.1524(4) 0.092(2) Uani 1 1 d . . . . .
F86 F 0.5234(5) 0.1483(4) 0.2425(3) 0.0703(17) Uani 1 1 d . . . . .
O49 O 0.1505(4) 0.3987(3) 0.1086(3) 0.0290(13) Uani 1 1 d . . . . .
O93 O 0.1800(12) -0.0943(7) 0.0322(6) 0.119(4) Uani 1 1 d . . . . .
O103 O -0.0428(10) -0.0685(7) 0.4302(8) 0.142(4) Uani 1 1 d . . . . .
N1 N 0.0480(5) 0.5058(4) 0.2480(3) 0.0202(15) Uani 1 1 d . . . . .
N22 N 0.2660(5) 0.3501(4) 0.3522(3) 0.0237(15) Uani 1 1 d . . . . .
C2 C -0.0324(7) 0.5246(5) 0.2955(4) 0.028(2) Uani 1 1 d . . . . .
C3 C -0.1122(7) 0.5833(6) 0.2737(4) 0.033(2) Uani 1 1 d . . . . .
H3 H -0.1675 0.5966 0.3074 0.040 Uiso 1 1 calc R U . . .
C4 C -0.1133(7) 0.6221(5) 0.2054(4) 0.030(2) Uani 1 1 d . . . . .
C5 C -0.0282(7) 0.6019(6) 0.1582(4) 0.034(2) Uani 1 1 d . . . . .
H5 H -0.0239 0.6276 0.1105 0.041 Uiso 1 1 calc R U . . .
C6 C 0.0482(7) 0.5448(5) 0.1819(4) 0.027(2) Uani 1 1 d . . . . .
H6 H 0.1050 0.5321 0.1492 0.033 Uiso 1 1 calc R U . . .
C7 C -0.0277(7) 0.4779(5) 0.3656(4) 0.028(2) Uani 1 1 d . . . . .
C8 C 0.0555(6) 0.4178(5) 0.3750(4) 0.0256(19) Uani 1 1 d . . . . .
C9 C 0.0613(6) 0.3672(5) 0.4395(4) 0.0267(19) Uani 1 1 d . . . . .
H9 H 0.1183 0.3274 0.4473 0.032 Uiso 1 1 calc R U . . .
C10 C -0.0178(7) 0.3761(6) 0.4920(4) 0.031(2) Uani 1 1 d . . . . .
C11 C -0.0994(7) 0.4336(6) 0.4854(4) 0.032(2) Uani 1 1 d . . . . .
H11 H -0.1520 0.4387 0.5229 0.038 Uiso 1 1 calc R U . . .
C12 C -0.1019(6) 0.4833(5) 0.4227(4) 0.0279(19) Uani 1 1 d . . . . .
C13 C -0.2006(6) 0.6802(5) 0.1829(4) 0.0261(19) Uani 1 1 d . . . . .
C14 C -0.2074(8) 0.7665(6) 0.2040(4) 0.042(2) Uani 1 1 d . . . . .
C15 C -0.2945(8) 0.8183(6) 0.1868(5) 0.043(2) Uani 1 1 d . . . . .
H15 H -0.2991 0.8773 0.2001 0.052 Uiso 1 1 calc R U . . .
C16 C -0.3744(8) 0.7859(6) 0.1511(5) 0.042(2) Uani 1 1 d . . . . .
C17 C -0.3642(7) 0.7014(6) 0.1308(4) 0.037(2) Uani 1 1 d . . . . .
H17 H -0.4189 0.6788 0.1060 0.045 Uiso 1 1 calc R U . . .
C18 C -0.2791(7) 0.6478(6) 0.1445(4) 0.035(2) Uani 1 1 d . . . . .
C19 C -0.1222(9) 0.8038(7) 0.2436(6) 0.063(3) Uani 1 1 d . . . . .
H19A H -0.1164 0.7669 0.2885 0.076 Uiso 1 1 calc R U . . .
H19B H -0.1400 0.8650 0.2529 0.076 Uiso 1 1 calc R U . . .
H19C H -0.0546 0.8037 0.2151 0.076 Uiso 1 1 calc R U . . .
C20 C -0.4724(8) 0.8411(7) 0.1358(5) 0.058(3) Uani 1 1 d . . . . .
H20A H -0.4557 0.9045 0.1358 0.070 Uiso 1 1 calc R U . . .
H20B H -0.5292 0.8241 0.1724 0.070 Uiso 1 1 calc R U . . .
H20C H -0.4954 0.8300 0.0895 0.070 Uiso 1 1 calc R U . . .
C21 C -0.2734(8) 0.5573(6) 0.1201(5) 0.048(3) Uani 1 1 d . . . . .
H21A H -0.2250 0.5584 0.0774 0.057 Uiso 1 1 calc R U . . .
H21B H -0.3439 0.5387 0.1093 0.057 Uiso 1 1 calc R U . . .
H21C H -0.2474 0.5150 0.1573 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3227(6) 0.3996(5) 0.3931(4) 0.0250(19) Uani 1 1 d . . . . .
C24 C 0.3843(6) 0.3556(6) 0.4432(4) 0.030(2) Uani 1 1 d . . . . .
H24 H 0.4267 0.3901 0.4695 0.036 Uiso 1 1 calc R U . . .
C25 C 0.3862(6) 0.2648(5) 0.4560(4) 0.0261(19) Uani 1 1 d . . . . .
C26 C 0.3246(7) 0.2173(6) 0.4143(4) 0.037(2) Uani 1 1 d . . . . .
H26 H 0.3231 0.1539 0.4204 0.045 Uiso 1 1 calc R U . . .
C27 C 0.2667(6) 0.2626(6) 0.3648(4) 0.031(2) Uani 1 1 d . . . . .
H27 H 0.2245 0.2289 0.3379 0.037 Uiso 1 1 calc R U . . .
C28 C 0.3081(6) 0.4962(5) 0.3802(4) 0.0268(19) Uani 1 1 d . . . . .
C29 C 0.2289(6) 0.5233(5) 0.3343(4) 0.0239(19) Uani 1 1 d . . . . .
C30 C 0.2024(6) 0.6129(5) 0.3262(4) 0.029(2) Uani 1 1 d . . . . .
H30 H 0.1480 0.6326 0.2968 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2550(7) 0.6733(6) 0.3610(4) 0.031(2) Uani 1 1 d . . . . .
C32 C 0.3347(7) 0.6498(6) 0.4042(4) 0.034(2) Uani 1 1 d . . . . .
H32 H 0.3711 0.6926 0.4268 0.041 Uiso 1 1 calc R U . . .
C33 C 0.3581(7) 0.5619(6) 0.4125(4) 0.033(2) Uani 1 1 d . . . . .
C34 C 0.4442(6) 0.2177(6) 0.5132(4) 0.032(2) Uani 1 1 d . . . . .
C35 C 0.5203(7) 0.1540(6) 0.4966(4) 0.037(2) Uani 1 1 d . . . . .
C36 C 0.5690(7) 0.1059(6) 0.5521(5) 0.042(2) Uani 1 1 d . . . . .
H36 H 0.6214 0.0632 0.5414 0.050 Uiso 1 1 calc R U . . .
C37 C 0.5431(7) 0.1189(6) 0.6216(5) 0.041(2) Uani 1 1 d . . . . .
C38 C 0.4685(7) 0.1819(6) 0.6365(5) 0.042(2) Uani 1 1 d . . . . .
H38 H 0.4507 0.1913 0.6845 0.051 Uiso 1 1 calc R U . . .
C39 C 0.4177(6) 0.2326(6) 0.5835(4) 0.031(2) Uani 1 1 d . . . . .
C40 C 0.5530(7) 0.1341(6) 0.4222(5) 0.046(2) Uani 1 1 d . . . . .
H40A H 0.5099 0.0848 0.4099 0.055 Uiso 1 1 calc R U . . .
H40B H 0.6278 0.1174 0.4190 0.055 Uiso 1 1 calc R U . . .
H40C H 0.5426 0.1872 0.3894 0.055 Uiso 1 1 calc R U . . .
C41 C 0.5945(8) 0.0649(7) 0.6807(5) 0.057(3) Uani 1 1 d . . . . .
H41A H 0.5436 0.0212 0.7050 0.069 Uiso 1 1 calc R U . . .
H41B H 0.6171 0.1047 0.7144 0.069 Uiso 1 1 calc R U . . .
H41C H 0.6560 0.0338 0.6611 0.069 Uiso 1 1 calc R U . . .
C42 C 0.3346(7) 0.2973(6) 0.6033(4) 0.039(2) Uani 1 1 d . . . . .
H42A H 0.3619 0.3582 0.5919 0.047 Uiso 1 1 calc R U . . .
H42B H 0.3148 0.2869 0.6542 0.047 Uiso 1 1 calc R U . . .
H42C H 0.2723 0.2892 0.5771 0.047 Uiso 1 1 calc R U . . .
C43 C 0.3219(6) 0.3544(5) 0.1325(4) 0.0268(19) Uani 1 1 d . . . . .
C44 C 0.2326(7) 0.3392(5) 0.0974(4) 0.029(2) Uani 1 1 d . . . . .
C45 C 0.2279(8) 0.2747(6) 0.0514(4) 0.036(2) Uani 1 1 d . . . . .
H45 H 0.1656 0.2663 0.0280 0.043 Uiso 1 1 calc R U . . .
C46 C 0.3154(8) 0.2230(6) 0.0401(4) 0.040(2) Uani 1 1 d . . . . .
H46 H 0.3133 0.1771 0.0095 0.048 Uiso 1 1 calc R U . . .
C47 C 0.4055(8) 0.2370(6) 0.0726(5) 0.042(2) Uani 1 1 d . . . . .
H47 H 0.4661 0.2016 0.0637 0.051 Uiso 1 1 calc R U . . .
C48 C 0.4091(7) 0.3031(5) 0.1188(4) 0.034(2) Uani 1 1 d . . . . .
H48 H 0.4723 0.3127 0.1408 0.040 Uiso 1 1 calc R U . . .
C50 C 0.0465(7) 0.3706(5) 0.1069(4) 0.030(2) Uani 1 1 d . . . . .
C51 C -0.0053(6) 0.3276(5) 0.1670(4) 0.0270(19) Uani 1 1 d . . . . .
C52 C -0.1105(7) 0.3050(6) 0.1631(4) 0.035(2) Uani 1 1 d . . . . .
H52 H -0.1481 0.2731 0.2027 0.042 Uiso 1 1 calc R U . . .
C53 C -0.1620(7) 0.3281(6) 0.1019(4) 0.039(2) Uani 1 1 d . . . . .
H53 H -0.2346 0.3135 0.1002 0.046 Uiso 1 1 calc R U . . .
C54 C -0.1064(7) 0.3726(6) 0.0434(4) 0.039(2) Uani 1 1 d . . . . .
H54 H -0.1415 0.3889 0.0017 0.046 Uiso 1 1 calc R U . . .
C55 C -0.0033(7) 0.3932(6) 0.0451(4) 0.031(2) Uani 1 1 d . . . . .
H55 H 0.0348 0.4226 0.0046 0.038 Uiso 1 1 calc R U . . .
C56 C 0.4346(6) 0.4422(6) 0.2330(4) 0.0282(19) Uani 1 1 d . . . . .
C57 C 0.4790(7) 0.5252(6) 0.2418(4) 0.034(2) Uani 1 1 d . . . . .
H57 H 0.4470 0.5788 0.2233 0.041 Uiso 1 1 calc R U . . .
C58 C 0.5701(7) 0.5285(7) 0.2776(5) 0.046(2) Uani 1 1 d . . . . .
H58 H 0.5999 0.5847 0.2838 0.055 Uiso 1 1 calc R U . . .
C59 C 0.6176(7) 0.4519(7) 0.3041(5) 0.043(2) Uani 1 1 d . . . . .
H59 H 0.6800 0.4550 0.3284 0.052 Uiso 1 1 calc R U . . .
C60 C 0.5740(7) 0.3700(6) 0.2951(4) 0.040(2) Uani 1 1 d . . . . .
H60 H 0.6076 0.3167 0.3124 0.048 Uiso 1 1 calc R U . . .
C61 C 0.4814(6) 0.3652(6) 0.2610(4) 0.030(2) Uani 1 1 d . . . . .
H61 H 0.4502 0.3088 0.2570 0.036 Uiso 1 1 calc R U . . .
C62 C 0.3169(6) 0.5417(6) 0.1311(4) 0.0280(19) Uani 1 1 d . . . . .
C63 C 0.3650(7) 0.5382(6) 0.0631(4) 0.038(2) Uani 1 1 d . . . . .
H63 H 0.3899 0.4830 0.0487 0.045 Uiso 1 1 calc R U . . .
C64 C 0.3764(7) 0.6146(7) 0.0168(5) 0.041(2) Uani 1 1 d . . . . .
H64 H 0.4093 0.6113 -0.0292 0.049 Uiso 1 1 calc R U . . .
C65 C 0.3410(7) 0.6951(6) 0.0365(4) 0.038(2) Uani 1 1 d . . . . .
H65 H 0.3494 0.7475 0.0044 0.045 Uiso 1 1 calc R U . . .
C66 C 0.2934(7) 0.6992(6) 0.1028(5) 0.041(2) Uani 1 1 d . . . . .
H66 H 0.2676 0.7545 0.1167 0.049 Uiso 1 1 calc R U . . .
C67 C 0.2826(7) 0.6235(6) 0.1496(4) 0.034(2) Uani 1 1 d . . . . .
H67 H 0.2508 0.6278 0.1958 0.041 Uiso 1 1 calc R U . . .
C68 C -0.0350(7) 0.2555(5) 0.3146(4) 0.030(2) Uani 1 1 d . . . . .
C69 C -0.1257(7) 0.3035(6) 0.3293(4) 0.031(2) Uani 1 1 d . . . . .
H69 H -0.1428 0.3537 0.2981 0.038 Uiso 1 1 calc R U . . .
C70 C -0.1918(7) 0.2786(6) 0.3893(4) 0.042(2) Uani 1 1 d . . . . .
H70 H -0.2542 0.3114 0.3991 0.050 Uiso 1 1 calc R U . . .
C71 C -0.1658(7) 0.2050(6) 0.4352(4) 0.039(2) Uani 1 1 d . . . . .
H71 H -0.2101 0.1885 0.4769 0.047 Uiso 1 1 calc R U . . .
C72 C -0.0763(7) 0.1562(6) 0.4205(4) 0.038(2) Uani 1 1 d . . . . .
H72 H -0.0591 0.1056 0.4514 0.045 Uiso 1 1 calc R U . . .
C73 C -0.0122(7) 0.1818(6) 0.3603(4) 0.034(2) Uani 1 1 d . . . . .
H73 H 0.0492 0.1479 0.3498 0.041 Uiso 1 1 calc R U . . .
C74 C 0.1224(7) 0.1907(5) 0.2203(4) 0.030(2) Uani 1 1 d . . . . .
C75 C 0.0529(8) 0.1272(6) 0.2020(5) 0.042(2) Uani 1 1 d . . . . .
H75 H -0.0206 0.1395 0.2026 0.050 Uiso 1 1 calc R U . . .
C76 C 0.0896(10) 0.0469(7) 0.1829(5) 0.058(3) Uani 1 1 d . . . . .
H76 H 0.0412 0.0036 0.1713 0.069 Uiso 1 1 calc R U . . .
C77 C 0.1963(10) 0.0285(7) 0.1805(5) 0.054(3) Uani 1 1 d . . . . .
H77 H 0.2216 -0.0265 0.1657 0.065 Uiso 1 1 calc R U . . .
C78 C 0.2657(8) 0.0901(7) 0.1996(5) 0.047(3) Uani 1 1 d . . . . .
H78 H 0.3388 0.0765 0.1999 0.056 Uiso 1 1 calc R U . . .
C79 C 0.2296(7) 0.1723(6) 0.2183(4) 0.034(2) Uani 1 1 d . . . . .
H79 H 0.2782 0.2156 0.2298 0.041 Uiso 1 1 calc R U . . .
C91 C 0.3521(17) -0.0321(11) 0.0167(10) 0.134(7) Uani 1 1 d . . . . .
H91A H 0.3772 -0.0938 0.0199 0.161 Uiso 1 1 calc R U . . .
H91B H 0.3504 -0.0101 0.0634 0.161 Uiso 1 1 calc R U . . .
H91C H 0.3999 0.0053 -0.0166 0.161 Uiso 1 1 calc R U . . .
C92 C 0.2484(16) -0.0288(14) -0.0076(9) 0.128(6) Uani 1 1 d . . . . .
H92A H 0.2523 -0.0393 -0.0581 0.153 Uiso 1 1 calc R U . . .
H92B H 0.2185 0.0313 -0.0033 0.153 Uiso 1 1 calc R U . . .
C94 C 0.087(2) -0.1094(16) 0.0065(12) 0.161(9) Uani 1 1 d . . . . .
H94A H 0.1012 -0.1370 -0.0382 0.193 Uiso 1 1 calc R U . . .
H94B H 0.0533 -0.0512 -0.0052 0.193 Uiso 1 1 calc R U . . .
C95 C 0.013(2) -0.1659(12) 0.0522(13) 0.180(10) Uani 1 1 d . . . . .
H95A H -0.0504 -0.1313 0.0645 0.216 Uiso 1 1 calc R U . . .
H95B H 0.0455 -0.1880 0.0955 0.216 Uiso 1 1 calc R U . . .
H95C H -0.0079 -0.2165 0.0276 0.216 Uiso 1 1 calc R U . . .
C101 C 0.1272(10) -0.0373(9) 0.3870(6) 0.082(4) Uani 1 1 d . . . . .
H10A H 0.1773 -0.0846 0.4000 0.099 Uiso 1 1 calc R U . . .
H10B H 0.1188 0.0023 0.4247 0.099 Uiso 1 1 calc R U . . .
H10C H 0.1541 -0.0030 0.3429 0.099 Uiso 1 1 calc R U . . .
C102 C 0.0229(15) -0.0779(13) 0.3769(9) 0.136(7) Uani 1 1 d . . . . .
H10D H -0.0054 -0.0488 0.3334 0.164 Uiso 1 1 calc R U . . .
H10E H 0.0320 -0.1421 0.3713 0.164 Uiso 1 1 calc R U . . .
C104 C -0.1448(15) -0.1075(12) 0.4319(10) 0.127(6) Uani 1 1 d . . . . .
H10F H -0.1429 -0.1514 0.3966 0.152 Uiso 1 1 calc R U . . .
H10G H -0.1605 -0.1407 0.4790 0.152 Uiso 1 1 calc R U . . .
C105 C -0.2287(12) -0.0486(9) 0.4186(10) 0.118(6) Uani 1 1 d . . . . .
H10H H -0.2160 -0.0167 0.3713 0.142 Uiso 1 1 calc R U . . .
H10I H -0.2334 -0.0055 0.4540 0.142 Uiso 1 1 calc R U . . .
H10J H -0.2950 -0.0824 0.4213 0.142 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C29 2.052(8) . ?
Ir1 C8 2.061(8) . ?
Ir1 N22 2.068(6) . ?
Ir1 N1 2.084(6) . ?
Ir1 P1 2.461(2) . ?
Ir1 P2 2.473(2) . ?
P1 C43 1.831(8) . ?
P1 C56 1.833(8) . ?
P1 C62 1.846(8) . ?
P2 C51 1.833(8) . ?
P2 C68 1.840(8) . ?
P2 C74 1.844(9) . ?
P81 F83 1.568(7) . ?
P81 F81 1.574(6) . ?
P81 F84 1.575(7) . ?
P81 F82 1.578(7) . ?
P81 F85 1.580(7) . ?
P81 F86 1.587(6) . ?
F10 C10 1.365(9) . ?
F12 C12 1.350(9) . ?
F31 C31 1.342(9) . ?
F33 C33 1.345(9) . ?
O49 C50 1.389(9) . ?
O49 C44 1.392(9) . ?
O93 C94 1.34(2) . ?
O93 C92 1.435(19) . ?
O103 C102 1.285(16) . ?
O103 C104 1.418(17) . ?
N1 C6 1.337(9) . ?
N1 C2 1.362(10) . ?
N22 C27 1.317(10) . ?
N22 C23 1.371(10) . ?
C2 C3 1.402(11) . ?
C2 C7 1.451(10) . ?
C3 C4 1.373(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(12) . ?
C4 C13 1.473(11) . ?
C5 C6 1.367(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.395(11) . ?
C7 C8 1.401(11) . ?
C8 C9 1.386(10) . ?
C9 C10 1.381(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.354(11) . ?
C11 C12 1.346(11) . ?
C11 H11 0.9500 . ?
C13 C18 1.395(11) . ?
C13 C14 1.400(12) . ?
C14 C15 1.393(12) . ?
C14 C19 1.504(13) . ?
C15 C16 1.378(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(12) . ?
C16 C20 1.525(12) . ?
C17 C18 1.374(11) . ?
C17 H17 0.9500 . ?
C18 C21 1.486(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.395(10) . ?
C23 C28 1.466(11) . ?
C24 C25 1.367(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(11) . ?
C25 C34 1.482(11) . ?
C26 C27 1.366(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.394(11) . ?
C28 C29 1.415(11) . ?
C29 C30 1.387(11) . ?
C30 C31 1.379(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(11) . ?
C32 C33 1.353(11) . ?
C32 H32 0.9500 . ?
C34 C39 1.397(11) . ?
C34 C35 1.403(12) . ?
C35 C36 1.404(11) . ?
C35 C40 1.508(12) . ?
C36 C37 1.375(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(13) . ?
C37 C41 1.510(12) . ?
C38 C39 1.401(11) . ?
C38 H38 0.9500 . ?
C39 C42 1.489(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.373(11) . ?
C43 C44 1.389(11) . ?
C44 C45 1.377(11) . ?
C45 C46 1.372(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.366(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.397(12) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C50 C51 1.380(11) . ?
C50 C55 1.391(10) . ?
C51 C52 1.388(11) . ?
C52 C53 1.392(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.348(11) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C61 1.380(11) . ?
C56 C57 1.403(11) . ?
C57 C58 1.388(12) . ?
C57 H57 0.9500 . ?
C58 C59 1.371(12) . ?
C58 H58 0.9500 . ?
C59 C60 1.384(12) . ?
C59 H59 0.9500 . ?
C60 C61 1.390(11) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C67 1.378(11) . ?
C62 C63 1.396(11) . ?
C63 C64 1.378(12) . ?
C63 H63 0.9500 . ?
C64 C65 1.372(12) . ?
C64 H64 0.9500 . ?
C65 C66 1.368(12) . ?
C65 H65 0.9500 . ?
C66 C67 1.375(11) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.384(11) . ?
C68 C73 1.385(11) . ?
C69 C70 1.386(12) . ?
C69 H69 0.9500 . ?
C70 C71 1.399(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.379(12) . ?
C71 H71 0.9500 . ?
C72 C73 1.379(11) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C79 1.386(11) . ?
C74 C75 1.389(11) . ?
C75 C76 1.369(13) . ?
C75 H75 0.9500 . ?
C76 C77 1.380(14) . ?
C76 H76 0.9500 . ?
C77 C78 1.373(14) . ?
C77 H77 0.9500 . ?
C78 C79 1.392(12) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C91 C92 1.43(2) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C94 C95 1.45(3) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C101 C102 1.492(18) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C104 C105 1.406(19) . ?
C104 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C105 H10J 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
C29 Ir1 C8 83.3(3) . . ?
C29 Ir1 N22 79.9(3) . . ?
C8 Ir1 N22 88.3(3) . . ?
C29 Ir1 N1 90.9(3) . . ?
C8 Ir1 N1 79.4(3) . . ?
N22 Ir1 N1 165.5(2) . . ?
C29 Ir1 P1 88.5(2) . . ?
C8 Ir1 P1 171.7(2) . . ?
N22 Ir1 P1 89.03(18) . . ?
N1 Ir1 P1 102.00(17) . . ?
C29 Ir1 P2 172.8(2) . . ?
C8 Ir1 P2 89.5(2) . . ?
N22 Ir1 P2 100.40(19) . . ?
N1 Ir1 P2 87.35(17) . . ?
P1 Ir1 P2 98.74(7) . . ?
C43 P1 C56 104.5(4) . . ?
C43 P1 C62 100.3(4) . . ?
C56 P1 C62 101.4(4) . . ?
C43 P1 Ir1 117.7(3) . . ?
C56 P1 Ir1 109.6(2) . . ?
C62 P1 Ir1 121.1(3) . . ?
C51 P2 C68 104.8(4) . . ?
C51 P2 C74 98.2(4) . . ?
C68 P2 C74 100.3(4) . . ?
C51 P2 Ir1 115.2(3) . . ?
C68 P2 Ir1 108.5(2) . . ?
C74 P2 Ir1 127.2(3) . . ?
F83 P81 F81 88.9(4) . . ?
F83 P81 F84 91.6(4) . . ?
F81 P81 F84 179.5(4) . . ?
F83 P81 F82 90.4(4) . . ?
F81 P81 F82 90.3(4) . . ?
F84 P81 F82 89.7(5) . . ?
F83 P81 F85 90.3(4) . . ?
F81 P81 F85 90.1(4) . . ?
F84 P81 F85 89.9(5) . . ?
F82 P81 F85 179.2(4) . . ?
F83 P81 F86 179.3(5) . . ?
F81 P81 F86 91.4(4) . . ?
F84 P81 F86 88.2(4) . . ?
F82 P81 F86 90.2(4) . . ?
F85 P81 F86 89.1(4) . . ?
C50 O49 C44 119.6(6) . . ?
C94 O93 C92 117.1(17) . . ?
C102 O103 C104 118.5(14) . . ?
C6 N1 C2 118.3(7) . . ?
C6 N1 Ir1 126.3(5) . . ?
C2 N1 Ir1 115.3(5) . . ?
C27 N22 C23 118.6(7) . . ?
C27 N22 Ir1 124.6(5) . . ?
C23 N22 Ir1 115.8(5) . . ?
N1 C2 C3 119.5(7) . . ?
N1 C2 C7 114.8(7) . . ?
C3 C2 C7 125.8(7) . . ?
C4 C3 C2 122.3(8) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 116.5(8) . . ?
C3 C4 C13 121.4(7) . . ?
C5 C4 C13 122.0(7) . . ?
C6 C5 C4 119.1(7) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
N1 C6 C5 124.2(8) . . ?
N1 C6 H6 117.9 . . ?
C5 C6 H6 117.9 . . ?
C12 C7 C8 117.2(7) . . ?
C12 C7 C2 126.0(8) . . ?
C8 C7 C2 116.6(7) . . ?
C9 C8 C7 119.6(7) . . ?
C9 C8 Ir1 126.9(6) . . ?
C7 C8 Ir1 113.4(5) . . ?
C10 C9 C8 118.4(8) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C11 C10 F10 119.9(7) . . ?
C11 C10 C9 124.0(8) . . ?
F10 C10 C9 116.1(8) . . ?
C12 C11 C10 116.4(8) . . ?
C12 C11 H11 121.8 . . ?
C10 C11 H11 121.8 . . ?
C11 C12 F12 115.2(7) . . ?
C11 C12 C7 124.3(8) . . ?
F12 C12 C7 120.5(7) . . ?
C18 C13 C14 120.3(8) . . ?
C18 C13 C4 120.3(7) . . ?
C14 C13 C4 119.3(7) . . ?
C15 C14 C13 118.7(8) . . ?
C15 C14 C19 120.1(9) . . ?
C13 C14 C19 121.2(8) . . ?
C16 C15 C14 121.6(9) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 117.9(9) . . ?
C17 C16 C20 120.7(9) . . ?
C15 C16 C20 121.4(9) . . ?
C16 C17 C18 123.4(8) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C17 C18 C13 118.1(8) . . ?
C17 C18 C21 120.1(8) . . ?
C13 C18 C21 121.8(8) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N22 C23 C24 119.1(7) . . ?
N22 C23 C28 114.5(7) . . ?
C24 C23 C28 126.4(7) . . ?
C25 C24 C23 122.5(7) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 116.2(7) . . ?
C24 C25 C34 122.9(7) . . ?
C26 C25 C34 120.8(7) . . ?
C27 C26 C25 119.6(8) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
N22 C27 C26 123.9(8) . . ?
N22 C27 H27 118.0 . . ?
C26 C27 H27 118.0 . . ?
C33 C28 C29 117.8(7) . . ?
C33 C28 C23 126.7(8) . . ?
C29 C28 C23 115.3(7) . . ?
C30 C29 C28 118.3(7) . . ?
C30 C29 Ir1 127.5(6) . . ?
C28 C29 Ir1 114.1(5) . . ?
C31 C30 C29 119.9(8) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
F31 C31 C32 118.3(7) . . ?
F31 C31 C30 118.4(8) . . ?
C32 C31 C30 123.3(8) . . ?
C33 C32 C31 115.9(8) . . ?
C33 C32 H32 122.1 . . ?
C31 C32 H32 122.1 . . ?
F33 C33 C32 116.0(7) . . ?
F33 C33 C28 119.3(8) . . ?
C32 C33 C28 124.7(8) . . ?
C39 C34 C35 120.6(7) . . ?
C39 C34 C25 119.8(7) . . ?
C35 C34 C25 119.4(7) . . ?
C34 C35 C36 118.5(8) . . ?
C34 C35 C40 123.7(7) . . ?
C36 C35 C40 117.9(8) . . ?
C37 C36 C35 121.8(9) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 C36 118.6(8) . . ?
C38 C37 C41 120.4(9) . . ?
C36 C37 C41 121.0(9) . . ?
C37 C38 C39 122.3(8) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 H38 118.8 . . ?
C34 C39 C38 118.2(8) . . ?
C34 C39 C42 122.1(7) . . ?
C38 C39 C42 119.6(8) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 117.3(7) . . ?
C48 C43 P1 127.7(6) . . ?
C44 C43 P1 115.0(6) . . ?
C45 C44 C43 123.0(8) . . ?
C45 C44 O49 122.5(8) . . ?
C43 C44 O49 114.4(7) . . ?
C46 C45 C44 118.3(9) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
C47 C46 C45 120.4(8) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 120.4(9) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 120.5(8) . . ?
C43 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C51 C50 O49 119.7(7) . . ?
C51 C50 C55 122.7(8) . . ?
O49 C50 C55 117.5(7) . . ?
C50 C51 C52 117.0(7) . . ?
C50 C51 P2 120.0(6) . . ?
C52 C51 P2 122.9(6) . . ?
C51 C52 C53 121.1(8) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C54 C53 C52 119.4(8) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C55 C54 C53 120.8(8) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C50 119.1(7) . . ?
C54 C55 H55 120.5 . . ?
C50 C55 H55 120.5 . . ?
C61 C56 C57 119.5(7) . . ?
C61 C56 P1 121.7(6) . . ?
C57 C56 P1 118.4(6) . . ?
C58 C57 C56 119.4(8) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C59 C58 C57 121.0(9) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C58 C59 C60 119.5(8) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C59 C60 C61 120.4(8) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C56 C61 C60 120.1(8) . . ?
C56 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C67 C62 C63 117.6(8) . . ?
C67 C62 P1 122.2(6) . . ?
C63 C62 P1 120.1(7) . . ?
C64 C63 C62 120.4(9) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C65 C64 C63 120.8(8) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C66 C65 C64 119.3(8) . . ?
C66 C65 H65 120.4 . . ?
C64 C65 H65 120.4 . . ?
C65 C66 C67 120.3(9) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C66 C67 C62 121.6(8) . . ?
C66 C67 H67 119.2 . . ?
C62 C67 H67 119.2 . . ?
C69 C68 C73 118.9(8) . . ?
C69 C68 P2 121.9(6) . . ?
C73 C68 P2 118.4(7) . . ?
C68 C69 C70 120.4(8) . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C69 C70 C71 119.5(9) . . ?
C69 C70 H70 120.2 . . ?
C71 C70 H70 120.2 . . ?
C72 C71 C70 120.4(8) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C71 C72 C73 119.0(8) . . ?
C71 C72 H72 120.5 . . ?
C73 C72 H72 120.5 . . ?
C72 C73 C68 121.7(9) . . ?
C72 C73 H73 119.2 . . ?
C68 C73 H73 119.2 . . ?
C79 C74 C75 119.3(8) . . ?
C79 C74 P2 122.8(6) . . ?
C75 C74 P2 118.0(7) . . ?
C76 C75 C74 120.5(9) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C75 C76 C77 120.5(10) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 H76 119.8 . . ?
C78 C77 C76 119.6(9) . . ?
C78 C77 H77 120.2 . . ?
C76 C77 H77 120.2 . . ?
C77 C78 C79 120.4(10) . . ?
C77 C78 H78 119.8 . . ?
C79 C78 H78 119.8 . . ?
C74 C79 C78 119.7(9) . . ?
C74 C79 H79 120.2 . . ?
C78 C79 H79 120.2 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C91 C92 O93 111.5(15) . . ?
C91 C92 H92A 109.3 . . ?
O93 C92 H92A 109.3 . . ?
C91 C92 H92B 109.3 . . ?
O93 C92 H92B 109.3 . . ?
H92A C92 H92B 108.0 . . ?
O93 C94 C95 116(2) . . ?
O93 C94 H94A 108.2 . . ?
C95 C94 H94A 108.2 . . ?
O93 C94 H94B 108.2 . . ?
C95 C94 H94B 108.2 . . ?
H94A C94 H94B 107.3 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O103 C102 C101 110.4(13) . . ?
O103 C102 H10D 109.6 . . ?
C101 C102 H10D 109.6 . . ?
O103 C102 H10E 109.6 . . ?
C101 C102 H10E 109.6 . . ?
H10D C102 H10E 108.1 . . ?
C105 C104 O103 116.4(15) . . ?
C105 C104 H10F 108.2 . . ?
O103 C104 H10F 108.2 . . ?
C105 C104 H10G 108.2 . . ?
O103 C104 H10G 108.2 . . ?
H10F C104 H10G 107.3 . . ?
C104 C105 H10H 109.5 . . ?
C104 C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C104 C105 H10J 109.5 . . ?
H10H C105 H10J 109.5 . . ?
H10I C105 H10J 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
C6 N1 C2 C3 0.4(11) . . . . ?
Ir1 N1 C2 C3 178.1(6) . . . . ?
C6 N1 C2 C7 178.7(6) . . . . ?
Ir1 N1 C2 C7 -3.7(8) . . . . ?
N1 C2 C3 C4 0.8(12) . . . . ?
C7 C2 C3 C4 -177.2(8) . . . . ?
C2 C3 C4 C5 -1.6(12) . . . . ?
C2 C3 C4 C13 177.1(8) . . . . ?
C3 C4 C5 C6 1.1(12) . . . . ?
C13 C4 C5 C6 -177.5(7) . . . . ?
C2 N1 C6 C5 -0.9(11) . . . . ?
Ir1 N1 C6 C5 -178.3(6) . . . . ?
C4 C5 C6 N1 0.1(12) . . . . ?
N1 C2 C7 C12 -177.8(7) . . . . ?
C3 C2 C7 C12 0.3(13) . . . . ?
N1 C2 C7 C8 -2.1(10) . . . . ?
C3 C2 C7 C8 176.0(8) . . . . ?
C12 C7 C8 C9 -0.3(11) . . . . ?
C2 C7 C8 C9 -176.4(7) . . . . ?
C12 C7 C8 Ir1 -177.1(6) . . . . ?
C2 C7 C8 Ir1 6.9(9) . . . . ?
C7 C8 C9 C10 1.9(11) . . . . ?
Ir1 C8 C9 C10 178.2(6) . . . . ?
C8 C9 C10 C11 -2.3(12) . . . . ?
C8 C9 C10 F10 178.7(6) . . . . ?
F10 C10 C11 C12 180.0(7) . . . . ?
C9 C10 C11 C12 1.0(12) . . . . ?
C10 C11 C12 F12 179.9(7) . . . . ?
C10 C11 C12 C7 0.8(12) . . . . ?
C8 C7 C12 C11 -1.1(12) . . . . ?
C2 C7 C12 C11 174.5(8) . . . . ?
C8 C7 C12 F12 179.8(7) . . . . ?
C2 C7 C12 F12 -4.6(12) . . . . ?
C3 C4 C13 C18 -101.9(9) . . . . ?
C5 C4 C13 C18 76.6(10) . . . . ?
C3 C4 C13 C14 74.1(10) . . . . ?
C5 C4 C13 C14 -107.3(9) . . . . ?
C18 C13 C14 C15 0.9(12) . . . . ?
C4 C13 C14 C15 -175.2(8) . . . . ?
C18 C13 C14 C19 -178.3(9) . . . . ?
C4 C13 C14 C19 5.7(12) . . . . ?
C13 C14 C15 C16 1.3(13) . . . . ?
C19 C14 C15 C16 -179.5(9) . . . . ?
C14 C15 C16 C17 -1.9(13) . . . . ?
C14 C15 C16 C20 176.7(8) . . . . ?
C15 C16 C17 C18 0.2(13) . . . . ?
C20 C16 C17 C18 -178.4(8) . . . . ?
C16 C17 C18 C13 1.9(13) . . . . ?
C16 C17 C18 C21 -179.3(8) . . . . ?
C14 C13 C18 C17 -2.4(12) . . . . ?
C4 C13 C18 C17 173.6(7) . . . . ?
C14 C13 C18 C21 178.8(8) . . . . ?
C4 C13 C18 C21 -5.1(12) . . . . ?
C27 N22 C23 C24 4.2(10) . . . . ?
Ir1 N22 C23 C24 172.8(5) . . . . ?
C27 N22 C23 C28 -173.8(7) . . . . ?
Ir1 N22 C23 C28 -5.2(8) . . . . ?
N22 C23 C24 C25 -3.7(11) . . . . ?
C28 C23 C24 C25 174.1(7) . . . . ?
C23 C24 C25 C26 1.8(12) . . . . ?
C23 C24 C25 C34 -174.7(7) . . . . ?
C24 C25 C26 C27 -0.6(12) . . . . ?
C34 C25 C26 C27 176.0(8) . . . . ?
C23 N22 C27 C26 -3.1(12) . . . . ?
Ir1 N22 C27 C26 -170.7(6) . . . . ?
C25 C26 C27 N22 1.3(13) . . . . ?
N22 C23 C28 C33 -177.9(7) . . . . ?
C24 C23 C28 C33 4.2(13) . . . . ?
N22 C23 C28 C29 7.4(10) . . . . ?
C24 C23 C28 C29 -170.4(7) . . . . ?
C33 C28 C29 C30 -2.6(11) . . . . ?
C23 C28 C29 C30 172.6(7) . . . . ?
C33 C28 C29 Ir1 178.8(6) . . . . ?
C23 C28 C29 Ir1 -6.0(8) . . . . ?
C28 C29 C30 C31 1.8(11) . . . . ?
Ir1 C29 C30 C31 -179.8(6) . . . . ?
C29 C30 C31 F31 -179.7(7) . . . . ?
C29 C30 C31 C32 0.3(12) . . . . ?
F31 C31 C32 C33 178.5(7) . . . . ?
C30 C31 C32 C33 -1.5(12) . . . . ?
C31 C32 C33 F33 -179.5(7) . . . . ?
C31 C32 C33 C28 0.6(13) . . . . ?
C29 C28 C33 F33 -178.4(7) . . . . ?
C23 C28 C33 F33 7.0(12) . . . . ?
C29 C28 C33 C32 1.4(12) . . . . ?
C23 C28 C33 C32 -173.1(8) . . . . ?
C24 C25 C34 C39 60.4(11) . . . . ?
C26 C25 C34 C39 -115.9(9) . . . . ?
C24 C25 C34 C35 -124.0(9) . . . . ?
C26 C25 C34 C35 59.7(11) . . . . ?
C39 C34 C35 C36 -0.1(12) . . . . ?
C25 C34 C35 C36 -175.7(7) . . . . ?
C39 C34 C35 C40 180.0(8) . . . . ?
C25 C34 C35 C40 4.4(12) . . . . ?
C34 C35 C36 C37 0.9(12) . . . . ?
C40 C35 C36 C37 -179.2(8) . . . . ?
C35 C36 C37 C38 -1.1(13) . . . . ?
C35 C36 C37 C41 178.5(8) . . . . ?
C36 C37 C38 C39 0.4(13) . . . . ?
C41 C37 C38 C39 -179.1(8) . . . . ?
C35 C34 C39 C38 -0.5(12) . . . . ?
C25 C34 C39 C38 175.0(7) . . . . ?
C35 C34 C39 C42 -177.7(8) . . . . ?
C25 C34 C39 C42 -2.1(12) . . . . ?
C37 C38 C39 C34 0.4(13) . . . . ?
C37 C38 C39 C42 177.6(8) . . . . ?
C56 P1 C43 C48 0.0(8) . . . . ?
C62 P1 C43 C48 104.7(7) . . . . ?
Ir1 P1 C43 C48 -121.9(7) . . . . ?
C56 P1 C43 C44 178.5(6) . . . . ?
C62 P1 C43 C44 -76.8(6) . . . . ?
Ir1 P1 C43 C44 56.6(6) . . . . ?
C48 C43 C44 C45 1.4(12) . . . . ?
P1 C43 C44 C45 -177.3(6) . . . . ?
C48 C43 C44 O49 -174.3(6) . . . . ?
P1 C43 C44 O49 7.0(8) . . . . ?
C50 O49 C44 C45 34.8(10) . . . . ?
C50 O49 C44 C43 -149.5(7) . . . . ?
C43 C44 C45 C46 0.3(12) . . . . ?
O49 C44 C45 C46 175.6(7) . . . . ?
C44 C45 C46 C47 -1.6(12) . . . . ?
C45 C46 C47 C48 1.2(13) . . . . ?
C44 C43 C48 C47 -1.7(11) . . . . ?
P1 C43 C48 C47 176.7(6) . . . . ?
C46 C47 C48 C43 0.5(12) . . . . ?
C44 O49 C50 C51 84.8(9) . . . . ?
C44 O49 C50 C55 -99.7(8) . . . . ?
O49 C50 C51 C52 177.0(7) . . . . ?
C55 C50 C51 C52 1.7(12) . . . . ?
O49 C50 C51 P2 -6.6(10) . . . . ?
C55 C50 C51 P2 178.1(6) . . . . ?
C68 P2 C51 C50 173.0(7) . . . . ?
C74 P2 C51 C50 -84.0(7) . . . . ?
Ir1 P2 C51 C50 53.9(7) . . . . ?
C68 P2 C51 C52 -10.8(8) . . . . ?
C74 P2 C51 C52 92.1(7) . . . . ?
Ir1 P2 C51 C52 -129.9(6) . . . . ?
C50 C51 C52 C53 -2.5(12) . . . . ?
P2 C51 C52 C53 -178.8(7) . . . . ?
C51 C52 C53 C54 1.5(13) . . . . ?
C52 C53 C54 C55 0.4(13) . . . . ?
C53 C54 C55 C50 -1.2(13) . . . . ?
C51 C50 C55 C54 0.2(13) . . . . ?
O49 C50 C55 C54 -175.2(7) . . . . ?
C43 P1 C56 C61 -49.8(7) . . . . ?
C62 P1 C56 C61 -153.7(7) . . . . ?
Ir1 P1 C56 C61 77.2(7) . . . . ?
C43 P1 C56 C57 137.6(6) . . . . ?
C62 P1 C56 C57 33.8(7) . . . . ?
Ir1 P1 C56 C57 -95.3(6) . . . . ?
C61 C56 C57 C58 0.9(12) . . . . ?
P1 C56 C57 C58 173.6(6) . . . . ?
C56 C57 C58 C59 0.4(13) . . . . ?
C57 C58 C59 C60 -0.1(14) . . . . ?
C58 C59 C60 C61 -1.5(13) . . . . ?
C57 C56 C61 C60 -2.5(12) . . . . ?
P1 C56 C61 C60 -175.0(6) . . . . ?
C59 C60 C61 C56 2.9(12) . . . . ?
C43 P1 C62 C67 162.2(7) . . . . ?
C56 P1 C62 C67 -90.6(7) . . . . ?
Ir1 P1 C62 C67 30.8(8) . . . . ?
C43 P1 C62 C63 -21.0(7) . . . . ?
C56 P1 C62 C63 86.2(7) . . . . ?
Ir1 P1 C62 C63 -152.4(6) . . . . ?
C67 C62 C63 C64 -0.4(12) . . . . ?
P1 C62 C63 C64 -177.4(7) . . . . ?
C62 C63 C64 C65 0.0(13) . . . . ?
C63 C64 C65 C66 -0.3(13) . . . . ?
C64 C65 C66 C67 1.0(13) . . . . ?
C65 C66 C67 C62 -1.4(13) . . . . ?
C63 C62 C67 C66 1.1(12) . . . . ?
P1 C62 C67 C66 178.0(7) . . . . ?
C51 P2 C68 C69 -50.6(7) . . . . ?
C74 P2 C68 C69 -152.0(6) . . . . ?
Ir1 P2 C68 C69 72.9(7) . . . . ?
C51 P2 C68 C73 139.9(6) . . . . ?
C74 P2 C68 C73 38.5(7) . . . . ?
Ir1 P2 C68 C73 -96.6(6) . . . . ?
C73 C68 C69 C70 0.9(12) . . . . ?
P2 C68 C69 C70 -168.5(6) . . . . ?
C68 C69 C70 C71 0.4(12) . . . . ?
C69 C70 C71 C72 -1.3(12) . . . . ?
C70 C71 C72 C73 0.8(12) . . . . ?
C71 C72 C73 C68 0.5(12) . . . . ?
C69 C68 C73 C72 -1.4(12) . . . . ?
P2 C68 C73 C72 168.4(6) . . . . ?
C51 P2 C74 C79 125.6(7) . . . . ?
C68 P2 C74 C79 -127.6(6) . . . . ?
Ir1 P2 C74 C79 -4.9(8) . . . . ?
C51 P2 C74 C75 -53.8(7) . . . . ?
C68 P2 C74 C75 53.0(7) . . . . ?
Ir1 P2 C74 C75 175.7(5) . . . . ?
C79 C74 C75 C76 0.7(12) . . . . ?
P2 C74 C75 C76 -179.9(7) . . . . ?
C74 C75 C76 C77 -1.1(14) . . . . ?
C75 C76 C77 C78 2.1(15) . . . . ?
C76 C77 C78 C79 -2.7(14) . . . . ?
C75 C74 C79 C78 -1.3(11) . . . . ?
P2 C74 C79 C78 179.3(6) . . . . ?
C77 C78 C79 C74 2.4(12) . . . . ?
C94 O93 C92 C91 -167.8(16) . . . . ?
C92 O93 C94 C95 -171.3(17) . . . . ?
C104 O103 C102 C101 -176.5(15) . . . . ?
C102 O103 C104 C105 -106(2) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/diethyl ether'
####################################################################### 
# 
# 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_4c
_database_code_depnum_ccdc_archive 'CCDC 1423259'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-04-28
_audit_creation_method           'by CrystalStructure 4.1'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C67 H56 Cl2 F10 Ir N2 P3'
_chemical_formula_moiety         'C66 H54 F4 Ir N2 P2, F6 P, C H2 Cl2'
_chemical_formula_weight         1435.22
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.8447(4)
_cell_length_b                   13.3798(7)
_cell_length_c                   19.7895(11)
_cell_angle_alpha                80.832(6)
_cell_angle_beta                 78.851(6)
_cell_angle_gamma                66.667(5)
_cell_volume                     3051.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8853
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      25.90
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1436.00
_exptl_absorpt_coefficient_mu    2.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_T_max  0.885

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            50084
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_theta_max         25.365
_diffrn_reflns_theta_min         1.665
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             11084
_reflns_number_gt                10069
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0667
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11084
_refine_ls_number_parameters     809
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0410P)²+2.3483P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.58
_refine_diff_density_min         -1.19
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.07015(2) 0.29869(2) 0.22925(2) 0.02553(5) Uani 1 1 d . . . . .
Cl81 Cl 0.54538(18) -0.0005(2) 0.30865(10) 0.1362(8) Uani 1 1 d . . . . .
Cl82 Cl 0.6785(2) -0.19974(16) 0.38017(12) 0.1486(9) Uani 1 1 d . . . . .
P1 P 0.08247(7) 0.11684(7) 0.26128(4) 0.03009(17) Uani 1 1 d . . . . .
P2 P 0.09736(7) 0.28950(6) 0.34526(4) 0.02710(16) Uani 1 1 d . . . . .
P71 P 0.75165(8) 0.10266(8) 0.47225(5) 0.0421(2) Uani 1 1 d . . . . .
F10 F 0.19997(17) 0.64479(17) 0.14283(11) 0.0458(5) Uani 1 1 d . . . . .
F12 F -0.18584(19) 0.72130(17) 0.22311(14) 0.0597(6) Uani 1 1 d . . . . .
F31 F -0.1762(2) 0.4318(2) 0.01330(11) 0.0587(6) Uani 1 1 d . . . . .
F33 F 0.2212(2) 0.31027(19) -0.04004(10) 0.0568(6) Uani 1 1 d . . . . .
F71 F 0.8421(3) -0.0164(2) 0.46388(17) 0.1067(12) Uani 1 1 d . . . . .
F72 F 0.6616(3) 0.2211(3) 0.47974(17) 0.1072(13) Uani 1 1 d . . . . .
F73 F 0.6694(8) 0.0574(7) 0.4546(7) 0.115(5) Uani 0.576(19) 1 d . . P A 1
F74 F 0.7249(10) 0.0659(8) 0.5511(4) 0.104(3) Uani 0.576(19) 1 d . . P A 1
F75 F 0.8392(6) 0.1458(7) 0.4908(8) 0.123(5) Uani 0.576(19) 1 d . . P A 1
F76 F 0.7828(11) 0.1337(5) 0.3939(3) 0.111(6) Uani 0.576(19) 1 d . . P A 1
F73A F 0.7082(9) 0.1134(8) 0.3996(5) 0.078(4) Uani 0.424(19) 1 d . . P A 2
F74A F 0.6436(10) 0.0751(15) 0.5062(11) 0.154(8) Uani 0.424(19) 1 d . . P A 2
F75A F 0.7860(13) 0.0979(12) 0.5421(6) 0.118(9) Uani 0.424(19) 1 d . . P A 2
F76A F 0.8468(8) 0.1356(9) 0.4312(7) 0.102(5) Uani 0.424(19) 1 d . . P A 2
N1 N -0.1020(2) 0.3767(2) 0.26374(12) 0.0269(5) Uani 1 1 d . . . . .
N22 N 0.2359(2) 0.2420(2) 0.17779(13) 0.0286(5) Uani 1 1 d . . . . .
C2 C -0.1461(3) 0.4883(2) 0.25225(15) 0.0291(6) Uani 1 1 d . . . . .
C3 C -0.2628(3) 0.5460(3) 0.26648(17) 0.0338(7) Uani 1 1 d . . . . .
H3 H -0.2923 0.6233 0.2575 0.041 Uiso 1 1 calc R U . . .
C4 C -0.3379(3) 0.4934(3) 0.29360(16) 0.0333(7) Uani 1 1 d . . . . .
C5 C -0.2897(3) 0.3805(3) 0.30865(17) 0.0361(7) Uani 1 1 d . . . . .
H5 H -0.3371 0.3414 0.3294 0.043 Uiso 1 1 calc R U . . .
C6 C -0.1746(3) 0.3265(3) 0.29357(16) 0.0323(7) Uani 1 1 d . . . . .
H6 H -0.1437 0.2495 0.3045 0.039 Uiso 1 1 calc R U . . .
C7 C -0.0588(3) 0.5346(3) 0.22342(16) 0.0303(7) Uani 1 1 d . . . . .
C8 C 0.0540(3) 0.4591(2) 0.20934(14) 0.0276(6) Uani 1 1 d . . . . .
C9 C 0.1415(3) 0.4977(3) 0.18144(15) 0.0316(7) Uani 1 1 d . . . . .
H9 H 0.2181 0.4481 0.1704 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1147(3) 0.6082(3) 0.17037(16) 0.0342(7) Uani 1 1 d . . . . .
C11 C 0.0062(3) 0.6847(3) 0.18468(17) 0.0378(8) Uani 1 1 d . . . . .
H11 H -0.0092 0.7608 0.1770 0.045 Uiso 1 1 calc R U . . .
C12 C -0.0788(3) 0.6457(3) 0.21064(17) 0.0350(7) Uani 1 1 d . . . . .
C13 C -0.4636(3) 0.5542(3) 0.30618(18) 0.0374(8) Uani 1 1 d . . . . .
C14 C -0.5301(3) 0.5698(3) 0.2543(2) 0.0471(9) Uani 1 1 d . . . . .
C15 C -0.6482(3) 0.6243(3) 0.2686(2) 0.0555(11) Uani 1 1 d . . . . .
H15 H -0.6937 0.6348 0.2337 0.067 Uiso 1 1 calc R U . . .
C16 C -0.7016(3) 0.6639(3) 0.3320(2) 0.0515(10) Uani 1 1 d . . . . .
C17 C -0.6341(3) 0.6495(3) 0.3815(2) 0.0478(9) Uani 1 1 d . . . . .
H17 H -0.6693 0.6781 0.4248 0.057 Uiso 1 1 calc R U . . .
C18 C -0.5157(3) 0.5945(3) 0.37040(19) 0.0401(8) Uani 1 1 d . . . . .
C19 C -0.4752(4) 0.5286(5) 0.1841(3) 0.0775(15) Uani 1 1 d . . . . .
H19A H -0.4191 0.5615 0.1632 0.116 Uiso 1 1 calc R U . . .
H19B H -0.5343 0.5489 0.1542 0.116 Uiso 1 1 calc R U . . .
H19C H -0.4366 0.4489 0.1893 0.116 Uiso 1 1 calc R U . . .
C20 C -0.8298(4) 0.7226(4) 0.3457(3) 0.0765(15) Uani 1 1 d . . . . .
H20A H -0.8659 0.6691 0.3615 0.115 Uiso 1 1 calc R U . . .
H20B H -0.8577 0.7644 0.3031 0.115 Uiso 1 1 calc R U . . .
H20C H -0.8492 0.7726 0.3815 0.115 Uiso 1 1 calc R U . . .
C21 C -0.4448(3) 0.5790(4) 0.4262(2) 0.0591(11) Uani 1 1 d . . . . .
H21A H -0.4939 0.6180 0.4657 0.089 Uiso 1 1 calc R U . . .
H21B H -0.3846 0.6079 0.4083 0.089 Uiso 1 1 calc R U . . .
H21C H -0.4097 0.5009 0.4410 0.089 Uiso 1 1 calc R U . . .
C23 C 0.2491(3) 0.2543(2) 0.10718(15) 0.0307(7) Uani 1 1 d . . . . .
C24 C 0.3579(3) 0.2246(3) 0.06892(17) 0.0354(7) Uani 1 1 d . . . . .
H24 H 0.3655 0.2334 0.0198 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4554(3) 0.1825(3) 0.10073(17) 0.0341(7) Uani 1 1 d . . . . .
C26 C 0.4396(3) 0.1677(3) 0.17236(17) 0.0373(7) Uani 1 1 d . . . . .
H26 H 0.5041 0.1377 0.1965 0.045 Uiso 1 1 calc R U . . .
C27 C 0.3310(3) 0.1965(3) 0.20849(16) 0.0342(7) Uani 1 1 d . . . . .
H27 H 0.3225 0.1836 0.2575 0.041 Uiso 1 1 calc R U . . .
C28 C 0.1399(3) 0.2996(3) 0.07892(16) 0.0322(7) Uani 1 1 d . . . . .
C29 C 0.0400(3) 0.3206(3) 0.12819(16) 0.0314(7) Uani 1 1 d . . . . .
C30 C -0.0667(3) 0.3660(3) 0.10466(17) 0.0360(7) Uani 1 1 d . . . . .
H30 H -0.1352 0.3820 0.1368 0.043 Uiso 1 1 calc R U . . .
C31 C -0.0715(3) 0.3874(3) 0.03497(18) 0.0416(8) Uani 1 1 d . . . . .
C32 C 0.0235(3) 0.3688(3) -0.01419(18) 0.0456(9) Uani 1 1 d . . . . .
H32 H 0.0175 0.3852 -0.0621 0.055 Uiso 1 1 calc R U . . .
C33 C 0.1275(3) 0.3255(3) 0.00894(17) 0.0408(8) Uani 1 1 d . . . . .
C34 C 0.5723(3) 0.1581(3) 0.06025(16) 0.0347(7) Uani 1 1 d . . . . .
C35 C 0.6492(3) 0.0500(3) 0.05336(17) 0.0377(8) Uani 1 1 d . . . . .
C36 C 0.7569(3) 0.0313(3) 0.01569(18) 0.0420(8) Uani 1 1 d . . . . .
H36 H 0.8090 -0.0419 0.0110 0.050 Uiso 1 1 calc R U . . .
C37 C 0.7911(3) 0.1161(3) -0.01544(18) 0.0434(8) Uani 1 1 d . . . . .
C38 C 0.7151(3) 0.2214(3) -0.00646(19) 0.0464(9) Uani 1 1 d . . . . .
H38 H 0.7380 0.2803 -0.0264 0.056 Uiso 1 1 calc R U . . .
C39 C 0.6058(3) 0.2446(3) 0.03080(19) 0.0431(8) Uani 1 1 d . . . . .
C40 C 0.6160(4) -0.0453(3) 0.0851(2) 0.0538(10) Uani 1 1 d . . . . .
H40A H 0.6822 -0.1138 0.0779 0.081 Uiso 1 1 calc R U . . .
H40B H 0.5535 -0.0448 0.0633 0.081 Uiso 1 1 calc R U . . .
H40C H 0.5907 -0.0393 0.1348 0.081 Uiso 1 1 calc R U . . .
C41 C 0.9061(3) 0.0954(4) -0.0592(2) 0.0629(12) Uani 1 1 d . . . . .
H41A H 0.8957 0.1173 -0.1079 0.094 Uiso 1 1 calc R U . . .
H41B H 0.9540 0.0174 -0.0536 0.094 Uiso 1 1 calc R U . . .
H41C H 0.9434 0.1380 -0.0447 0.094 Uiso 1 1 calc R U . . .
C42 C 0.5265(4) 0.3619(3) 0.0385(3) 0.0680(13) Uani 1 1 d . . . . .
H42A H 0.5700 0.4094 0.0238 0.102 Uiso 1 1 calc R U . . .
H42B H 0.4921 0.3702 0.0870 0.102 Uiso 1 1 calc R U . . .
H42C H 0.4660 0.3822 0.0096 0.102 Uiso 1 1 calc R U . . .
C43 C 0.0716(3) 0.0958(3) 0.35457(17) 0.0362(7) Uani 1 1 d . . . . .
H43 H 0.0610 0.0321 0.3782 0.043 Uiso 1 1 calc R U . . .
C44 C 0.0783(3) 0.1682(3) 0.39009(16) 0.0343(7) Uani 1 1 d . . . . .
H44 H 0.0732 0.1564 0.4390 0.041 Uiso 1 1 calc R U . . .
C45 C -0.0225(3) 0.0696(3) 0.24111(17) 0.0320(7) Uani 1 1 d . . . . .
C46 C -0.0769(4) 0.1174(3) 0.1840(2) 0.0492(9) Uani 1 1 d . . . . .
H46 H -0.0596 0.1748 0.1556 0.059 Uiso 1 1 calc R U . . .
C47 C -0.1567(4) 0.0826(3) 0.1674(2) 0.0554(10) Uani 1 1 d . . . . .
H47 H -0.1940 0.1164 0.1280 0.066 Uiso 1 1 calc R U . . .
C48 C -0.1815(3) -0.0003(3) 0.2080(2) 0.0538(10) Uani 1 1 d . . . . .
H48 H -0.2350 -0.0250 0.1963 0.065 Uiso 1 1 calc R U . . .
C49 C -0.1292(4) -0.0475(4) 0.2652(2) 0.0601(11) Uani 1 1 d . . . . .
H49 H -0.1473 -0.1044 0.2936 0.072 Uiso 1 1 calc R U . . .
C50 C -0.0501(3) -0.0130(3) 0.2822(2) 0.0491(9) Uani 1 1 d . . . . .
H50 H -0.0144 -0.0462 0.3222 0.059 Uiso 1 1 calc R U . . .
C51 C 0.2189(3) 0.0086(3) 0.23411(18) 0.0350(7) Uani 1 1 d . . . . .
C52 C 0.2944(3) -0.0519(3) 0.2799(2) 0.0491(9) Uani 1 1 d . . . . .
H52 H 0.2760 -0.0380 0.3272 0.059 Uiso 1 1 calc R U . . .
C53 C 0.3970(4) -0.1330(3) 0.2569(3) 0.0620(12) Uani 1 1 d . . . . .
H53 H 0.4486 -0.1748 0.2886 0.074 Uiso 1 1 calc R U . . .
C54 C 0.4246(3) -0.1536(3) 0.1890(2) 0.0543(10) Uani 1 1 d . . . . .
H54 H 0.4951 -0.2097 0.1738 0.065 Uiso 1 1 calc R U . . .
C55 C 0.3509(3) -0.0935(3) 0.1429(2) 0.0518(10) Uani 1 1 d . . . . .
H55 H 0.3706 -0.1075 0.0956 0.062 Uiso 1 1 calc R U . . .
C56 C 0.2481(3) -0.0127(3) 0.1651(2) 0.0437(8) Uani 1 1 d . . . . .
H56 H 0.1970 0.0287 0.1330 0.052 Uiso 1 1 calc R U . . .
C57 C -0.0081(3) 0.3988(3) 0.39513(15) 0.0300(7) Uani 1 1 d . . . . .
C58 C -0.0015(3) 0.5015(3) 0.38653(18) 0.0380(8) Uani 1 1 d . . . . .
H58 H 0.0572 0.5149 0.3538 0.046 Uiso 1 1 calc R U . . .
C59 C -0.0795(3) 0.5839(3) 0.4252(2) 0.0473(9) Uani 1 1 d . . . . .
H59 H -0.0741 0.6537 0.4191 0.057 Uiso 1 1 calc R U . . .
C60 C -0.1650(3) 0.5652(3) 0.47249(19) 0.0489(10) Uani 1 1 d . . . . .
H60 H -0.2183 0.6218 0.4994 0.059 Uiso 1 1 calc R U . . .
C61 C -0.1733(3) 0.4648(4) 0.48068(19) 0.0488(9) Uani 1 1 d . . . . .
H61 H -0.2326 0.4524 0.5134 0.059 Uiso 1 1 calc R U . . .
C62 C -0.0962(3) 0.3809(3) 0.44185(17) 0.0383(8) Uani 1 1 d . . . . .
H62 H -0.1036 0.3120 0.4472 0.046 Uiso 1 1 calc R U . . .
C63 C 0.2326(3) 0.2802(3) 0.36713(15) 0.0292(6) Uani 1 1 d . . . . .
C64 C 0.2779(3) 0.3586(3) 0.33736(18) 0.0388(8) Uani 1 1 d . . . . .
H64 H 0.2397 0.4149 0.3046 0.047 Uiso 1 1 calc R U . . .
C65 C 0.3781(3) 0.3548(3) 0.3553(2) 0.0493(9) Uani 1 1 d . . . . .
H65 H 0.4077 0.4093 0.3354 0.059 Uiso 1 1 calc R U . . .
C66 C 0.4346(3) 0.2740(4) 0.4012(2) 0.0600(11) Uani 1 1 d . . . . .
H66 H 0.5031 0.2723 0.4136 0.072 Uiso 1 1 calc R U . . .
C67 C 0.3924(4) 0.1944(4) 0.4295(2) 0.0625(12) Uani 1 1 d . . . . .
H67 H 0.4331 0.1368 0.4607 0.075 Uiso 1 1 calc R U . . .
C68 C 0.2913(3) 0.1977(3) 0.41292(19) 0.0438(8) Uani 1 1 d . . . . .
H68 H 0.2623 0.1429 0.4332 0.053 Uiso 1 1 calc R U . . .
C81 C 0.5751(7) -0.0691(6) 0.3877(4) 0.124(3) Uani 1 1 d . . . . .
H81A H 0.5041 -0.0740 0.4154 0.149 Uiso 1 1 calc R U . . .
H81B H 0.6023 -0.0275 0.4126 0.149 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C8 2.053(3) . ?
Ir1 N1 2.063(2) . ?
Ir1 C29 2.064(3) . ?
Ir1 N22 2.067(3) . ?
Ir1 P1 2.3642(8) . ?
Ir1 P2 2.3653(8) . ?
Cl81 C81 1.713(6) . ?
Cl82 C81 1.734(7) . ?
P1 C43 1.809(3) . ?
P1 C51 1.825(3) . ?
P1 C45 1.827(3) . ?
P2 C44 1.804(3) . ?
P2 C57 1.822(3) . ?
P2 C63 1.823(3) . ?
P71 F76A 1.509(7) . ?
P71 F75A 1.515(8) . ?
P71 F73 1.524(6) . ?
P71 F76 1.556(5) . ?
P71 F72 1.558(3) . ?
P71 F71 1.568(3) . ?
P71 F75 1.573(6) . ?
P71 F74A 1.574(9) . ?
P71 F74 1.574(7) . ?
P71 F73A 1.607(7) . ?
F10 C10 1.358(4) . ?
F12 C12 1.349(4) . ?
F31 C31 1.361(4) . ?
F33 C33 1.359(4) . ?
N1 C6 1.352(4) . ?
N1 C2 1.369(4) . ?
N22 C27 1.346(4) . ?
N22 C23 1.366(4) . ?
C2 C3 1.384(4) . ?
C2 C7 1.468(4) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(5) . ?
C4 C13 1.483(5) . ?
C5 C6 1.360(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.394(4) . ?
C7 C8 1.405(4) . ?
C8 C9 1.401(4) . ?
C9 C10 1.369(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(5) . ?
C11 C12 1.370(5) . ?
C11 H11 0.9500 . ?
C13 C18 1.399(5) . ?
C13 C14 1.399(5) . ?
C14 C15 1.391(6) . ?
C14 C19 1.513(6) . ?
C15 C16 1.384(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(6) . ?
C16 C20 1.508(5) . ?
C17 C18 1.392(5) . ?
C17 H17 0.9500 . ?
C18 C21 1.502(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.390(5) . ?
C23 C28 1.473(5) . ?
C24 C25 1.384(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(5) . ?
C25 C34 1.494(4) . ?
C26 C27 1.372(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.397(5) . ?
C28 C29 1.412(5) . ?
C29 C30 1.400(5) . ?
C30 C31 1.372(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.370(5) . ?
C32 C33 1.367(5) . ?
C32 H32 0.9500 . ?
C34 C39 1.396(5) . ?
C34 C35 1.402(5) . ?
C35 C36 1.385(5) . ?
C35 C40 1.509(5) . ?
C36 C37 1.388(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(5) . ?
C37 C41 1.506(5) . ?
C38 C39 1.392(5) . ?
C38 H38 0.9500 . ?
C39 C42 1.507(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.322(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.376(5) . ?
C45 C50 1.386(5) . ?
C46 C47 1.391(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.369(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.364(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.383(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.378(5) . ?
C51 C56 1.389(5) . ?
C52 C53 1.383(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.364(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.369(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.379(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.390(4) . ?
C57 C58 1.392(5) . ?
C58 C59 1.379(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.375(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.371(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.390(5) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.376(5) . ?
C63 C64 1.393(4) . ?
C64 C65 1.379(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.356(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.375(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.383(5) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 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
C8 Ir1 N1 79.49(11) . . ?
C8 Ir1 C29 82.52(11) . . ?
N1 Ir1 C29 91.57(11) . . ?
C8 Ir1 N22 92.96(11) . . ?
N1 Ir1 N22 168.81(9) . . ?
C29 Ir1 N22 79.17(11) . . ?
C8 Ir1 P1 175.50(8) . . ?
N1 Ir1 P1 97.89(7) . . ?
C29 Ir1 P1 101.28(9) . . ?
N22 Ir1 P1 90.15(7) . . ?
C8 Ir1 P2 93.07(8) . . ?
N1 Ir1 P2 85.88(7) . . ?
C29 Ir1 P2 175.25(9) . . ?
N22 Ir1 P2 102.90(7) . . ?
P1 Ir1 P2 83.06(3) . . ?
C43 P1 C51 102.35(16) . . ?
C43 P1 C45 104.42(15) . . ?
C51 P1 C45 102.95(14) . . ?
C43 P1 Ir1 106.94(11) . . ?
C51 P1 Ir1 116.74(10) . . ?
C45 P1 Ir1 121.29(11) . . ?
C44 P2 C57 103.47(15) . . ?
C44 P2 C63 104.00(15) . . ?
C57 P2 C63 102.80(14) . . ?
C44 P2 Ir1 107.43(11) . . ?
C57 P2 Ir1 115.59(10) . . ?
C63 P2 Ir1 121.62(10) . . ?
F76A P71 F75A 95.1(8) . . ?
F73 P71 F76 89.7(6) . . ?
F76A P71 F72 96.1(5) . . ?
F75A P71 F72 91.2(4) . . ?
F73 P71 F72 95.6(4) . . ?
F76 P71 F72 89.9(3) . . ?
F76A P71 F71 83.8(5) . . ?
F75A P71 F71 89.4(4) . . ?
F73 P71 F71 84.1(4) . . ?
F76 P71 F71 89.5(3) . . ?
F72 P71 F71 179.38(18) . . ?
F73 P71 F75 178.3(5) . . ?
F76 P71 F75 90.7(6) . . ?
F72 P71 F75 86.1(3) . . ?
F71 P71 F75 94.2(3) . . ?
F76A P71 F74A 172.1(8) . . ?
F75A P71 F74A 92.2(8) . . ?
F72 P71 F74A 80.9(7) . . ?
F71 P71 F74A 99.2(7) . . ?
F73 P71 F74 90.4(5) . . ?
F76 P71 F74 177.3(4) . . ?
F72 P71 F74 92.7(4) . . ?
F71 P71 F74 87.8(4) . . ?
F75 P71 F74 89.2(5) . . ?
F76A P71 F73A 86.5(6) . . ?
F75A P71 F73A 176.6(5) . . ?
F72 P71 F73A 85.7(3) . . ?
F71 P71 F73A 93.7(3) . . ?
F74A P71 F73A 86.1(7) . . ?
C6 N1 C2 118.0(3) . . ?
C6 N1 Ir1 125.4(2) . . ?
C2 N1 Ir1 116.51(19) . . ?
C27 N22 C23 117.9(3) . . ?
C27 N22 Ir1 125.1(2) . . ?
C23 N22 Ir1 117.0(2) . . ?
N1 C2 C3 120.2(3) . . ?
N1 C2 C7 113.4(3) . . ?
C3 C2 C7 126.3(3) . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 116.9(3) . . ?
C3 C4 C13 121.8(3) . . ?
C5 C4 C13 121.3(3) . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
N1 C6 C5 123.3(3) . . ?
N1 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C12 C7 C8 118.4(3) . . ?
C12 C7 C2 125.5(3) . . ?
C8 C7 C2 116.1(3) . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 Ir1 126.8(2) . . ?
C7 C8 Ir1 114.0(2) . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
F10 C10 C9 118.4(3) . . ?
F10 C10 C11 117.7(3) . . ?
C9 C10 C11 123.8(3) . . ?
C12 C11 C10 116.7(3) . . ?
C12 C11 H11 121.7 . . ?
C10 C11 H11 121.7 . . ?
F12 C12 C11 116.4(3) . . ?
F12 C12 C7 120.5(3) . . ?
C11 C12 C7 123.1(3) . . ?
C18 C13 C14 120.1(3) . . ?
C18 C13 C4 119.8(3) . . ?
C14 C13 C4 120.1(3) . . ?
C15 C14 C13 118.5(4) . . ?
C15 C14 C19 120.6(4) . . ?
C13 C14 C19 120.9(4) . . ?
C16 C15 C14 122.4(4) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C17 C16 C15 118.0(3) . . ?
C17 C16 C20 121.2(4) . . ?
C15 C16 C20 120.9(4) . . ?
C16 C17 C18 122.3(4) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C13 118.8(3) . . ?
C17 C18 C21 120.7(3) . . ?
C13 C18 C21 120.5(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N22 C23 C24 120.4(3) . . ?
N22 C23 C28 113.5(3) . . ?
C24 C23 C28 126.1(3) . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 116.9(3) . . ?
C24 C25 C34 121.8(3) . . ?
C26 C25 C34 121.2(3) . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
N22 C27 C26 123.1(3) . . ?
N22 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C33 C28 C29 118.4(3) . . ?
C33 C28 C23 125.8(3) . . ?
C29 C28 C23 115.8(3) . . ?
C30 C29 C28 118.5(3) . . ?
C30 C29 Ir1 127.0(2) . . ?
C28 C29 Ir1 114.0(2) . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
F31 C31 C32 118.0(3) . . ?
F31 C31 C30 118.5(3) . . ?
C32 C31 C30 123.4(3) . . ?
C33 C32 C31 116.9(3) . . ?
C33 C32 H32 121.6 . . ?
C31 C32 H32 121.6 . . ?
F33 C33 C32 116.5(3) . . ?
F33 C33 C28 120.3(3) . . ?
C32 C33 C28 123.2(3) . . ?
C39 C34 C35 119.9(3) . . ?
C39 C34 C25 119.2(3) . . ?
C35 C34 C25 120.9(3) . . ?
C36 C35 C34 118.9(3) . . ?
C36 C35 C40 119.9(3) . . ?
C34 C35 C40 121.2(3) . . ?
C35 C36 C37 122.1(3) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C38 C37 C36 117.8(3) . . ?
C38 C37 C41 120.2(3) . . ?
C36 C37 C41 121.9(4) . . ?
C37 C38 C39 122.3(3) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C34 118.9(3) . . ?
C38 C39 C42 119.6(3) . . ?
C34 C39 C42 121.5(3) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 P1 120.5(2) . . ?
C44 C43 H43 119.7 . . ?
P1 C43 H43 119.7 . . ?
C43 C44 P2 119.8(2) . . ?
C43 C44 H44 120.1 . . ?
P2 C44 H44 120.1 . . ?
C46 C45 C50 118.6(3) . . ?
C46 C45 P1 119.6(3) . . ?
C50 C45 P1 121.8(3) . . ?
C45 C46 C47 120.7(4) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C48 C47 C46 119.8(4) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.4(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C45 120.4(4) . . ?
C49 C50 H50 119.8 . . ?
C45 C50 H50 119.8 . . ?
C52 C51 C56 119.0(3) . . ?
C52 C51 P1 122.0(3) . . ?
C56 C51 P1 119.0(3) . . ?
C51 C52 C53 120.0(4) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.6(4) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 120.1(4) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 120.0(4) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.4(4) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C62 C57 C58 119.3(3) . . ?
C62 C57 P2 120.5(3) . . ?
C58 C57 P2 120.2(2) . . ?
C59 C58 C57 120.5(3) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C60 C59 C58 120.1(4) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C61 C60 C59 119.9(3) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C60 C61 C62 121.0(3) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C57 C62 C61 119.2(3) . . ?
C57 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C68 C63 C64 118.8(3) . . ?
C68 C63 P2 121.6(3) . . ?
C64 C63 P2 119.6(2) . . ?
C65 C64 C63 120.2(3) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C66 C65 C64 120.7(4) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C67 119.7(4) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C66 C67 C68 120.5(4) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C63 C68 C67 120.1(4) . . ?
C63 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
Cl81 C81 Cl82 111.9(4) . . ?
Cl81 C81 H81A 109.2 . . ?
Cl82 C81 H81A 109.2 . . ?
Cl81 C81 H81B 109.2 . . ?
Cl82 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 -4.5(4) . . . . ?
Ir1 N1 C2 C3 172.6(2) . . . . ?
C6 N1 C2 C7 176.6(3) . . . . ?
Ir1 N1 C2 C7 -6.2(3) . . . . ?
N1 C2 C3 C4 1.1(5) . . . . ?
C7 C2 C3 C4 179.7(3) . . . . ?
C2 C3 C4 C5 2.8(5) . . . . ?
C2 C3 C4 C13 -177.3(3) . . . . ?
C3 C4 C5 C6 -3.2(5) . . . . ?
C13 C4 C5 C6 177.0(3) . . . . ?
C2 N1 C6 C5 4.2(5) . . . . ?
Ir1 N1 C6 C5 -172.6(2) . . . . ?
C4 C5 C6 N1 -0.3(5) . . . . ?
N1 C2 C7 C12 -176.0(3) . . . . ?
C3 C2 C7 C12 5.3(5) . . . . ?
N1 C2 C7 C8 2.6(4) . . . . ?
C3 C2 C7 C8 -176.1(3) . . . . ?
C12 C7 C8 C9 -1.6(4) . . . . ?
C2 C7 C8 C9 179.7(3) . . . . ?
C12 C7 C8 Ir1 -179.1(2) . . . . ?
C2 C7 C8 Ir1 2.2(3) . . . . ?
C7 C8 C9 C10 1.7(4) . . . . ?
Ir1 C8 C9 C10 178.8(2) . . . . ?
C8 C9 C10 F10 -179.5(3) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
F10 C10 C11 C12 178.2(3) . . . . ?
C9 C10 C11 C12 -0.9(5) . . . . ?
C10 C11 C12 F12 -178.5(3) . . . . ?
C10 C11 C12 C7 0.9(5) . . . . ?
C8 C7 C12 F12 179.7(3) . . . . ?
C2 C7 C12 F12 -1.7(5) . . . . ?
C8 C7 C12 C11 0.4(5) . . . . ?
C2 C7 C12 C11 178.9(3) . . . . ?
C3 C4 C13 C18 -90.6(4) . . . . ?
C5 C4 C13 C18 89.2(4) . . . . ?
C3 C4 C13 C14 90.3(4) . . . . ?
C5 C4 C13 C14 -89.8(4) . . . . ?
C18 C13 C14 C15 -1.0(5) . . . . ?
C4 C13 C14 C15 178.1(3) . . . . ?
C18 C13 C14 C19 178.9(4) . . . . ?
C4 C13 C14 C19 -2.1(5) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C19 C14 C15 C16 -179.5(4) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C14 C15 C16 C20 -180.0(4) . . . . ?
C15 C16 C17 C18 -1.8(6) . . . . ?
C20 C16 C17 C18 179.2(4) . . . . ?
C16 C17 C18 C13 1.2(6) . . . . ?
C16 C17 C18 C21 -179.1(4) . . . . ?
C14 C13 C18 C17 0.3(5) . . . . ?
C4 C13 C18 C17 -178.8(3) . . . . ?
C14 C13 C18 C21 -179.5(4) . . . . ?
C4 C13 C18 C21 1.5(5) . . . . ?
C27 N22 C23 C24 -2.6(4) . . . . ?
Ir1 N22 C23 C24 175.9(2) . . . . ?
C27 N22 C23 C28 177.0(3) . . . . ?
Ir1 N22 C23 C28 -4.4(3) . . . . ?
N22 C23 C24 C25 -0.3(5) . . . . ?
C28 C23 C24 C25 -179.9(3) . . . . ?
C23 C24 C25 C26 2.2(5) . . . . ?
C23 C24 C25 C34 -175.4(3) . . . . ?
C24 C25 C26 C27 -1.2(5) . . . . ?
C34 C25 C26 C27 176.4(3) . . . . ?
C23 N22 C27 C26 3.7(5) . . . . ?
Ir1 N22 C27 C26 -174.7(2) . . . . ?
C25 C26 C27 N22 -1.8(5) . . . . ?
N22 C23 C28 C33 176.8(3) . . . . ?
C24 C23 C28 C33 -3.6(5) . . . . ?
N22 C23 C28 C29 -1.4(4) . . . . ?
C24 C23 C28 C29 178.2(3) . . . . ?
C33 C28 C29 C30 0.2(5) . . . . ?
C23 C28 C29 C30 178.6(3) . . . . ?
C33 C28 C29 Ir1 -171.9(2) . . . . ?
C23 C28 C29 Ir1 6.5(3) . . . . ?
C28 C29 C30 C31 0.9(5) . . . . ?
Ir1 C29 C30 C31 171.9(2) . . . . ?
C29 C30 C31 F31 -179.9(3) . . . . ?
C29 C30 C31 C32 -1.5(5) . . . . ?
F31 C31 C32 C33 179.2(3) . . . . ?
C30 C31 C32 C33 0.8(6) . . . . ?
C31 C32 C33 F33 -178.1(3) . . . . ?
C31 C32 C33 C28 0.5(5) . . . . ?
C29 C28 C33 F33 177.6(3) . . . . ?
C23 C28 C33 F33 -0.5(5) . . . . ?
C29 C28 C33 C32 -0.9(5) . . . . ?
C23 C28 C33 C32 -179.1(3) . . . . ?
C24 C25 C34 C39 73.0(4) . . . . ?
C26 C25 C34 C39 -104.4(4) . . . . ?
C24 C25 C34 C35 -108.9(4) . . . . ?
C26 C25 C34 C35 73.7(4) . . . . ?
C39 C34 C35 C36 -1.6(5) . . . . ?
C25 C34 C35 C36 -179.6(3) . . . . ?
C39 C34 C35 C40 179.4(3) . . . . ?
C25 C34 C35 C40 1.4(5) . . . . ?
C34 C35 C36 C37 0.0(5) . . . . ?
C40 C35 C36 C37 179.0(4) . . . . ?
C35 C36 C37 C38 1.6(6) . . . . ?
C35 C36 C37 C41 -176.9(4) . . . . ?
C36 C37 C38 C39 -1.7(6) . . . . ?
C41 C37 C38 C39 176.9(4) . . . . ?
C37 C38 C39 C34 0.2(6) . . . . ?
C37 C38 C39 C42 -179.8(4) . . . . ?
C35 C34 C39 C38 1.5(5) . . . . ?
C25 C34 C39 C38 179.6(3) . . . . ?
C35 C34 C39 C42 -178.6(4) . . . . ?
C25 C34 C39 C42 -0.5(6) . . . . ?
C51 P1 C43 C44 112.0(3) . . . . ?
C45 P1 C43 C44 -140.9(3) . . . . ?
Ir1 P1 C43 C44 -11.2(3) . . . . ?
P1 C43 C44 P2 0.5(4) . . . . ?
C57 P2 C44 C43 133.3(3) . . . . ?
C63 P2 C44 C43 -119.6(3) . . . . ?
Ir1 P2 C44 C43 10.5(3) . . . . ?
C43 P1 C45 C46 149.2(3) . . . . ?
C51 P1 C45 C46 -104.2(3) . . . . ?
Ir1 P1 C45 C46 28.6(3) . . . . ?
C43 P1 C45 C50 -30.4(3) . . . . ?
C51 P1 C45 C50 76.2(3) . . . . ?
Ir1 P1 C45 C50 -150.9(3) . . . . ?
C50 C45 C46 C47 -0.7(6) . . . . ?
P1 C45 C46 C47 179.7(3) . . . . ?
C45 C46 C47 C48 -0.3(6) . . . . ?
C46 C47 C48 C49 1.1(7) . . . . ?
C47 C48 C49 C50 -0.8(7) . . . . ?
C48 C49 C50 C45 -0.2(7) . . . . ?
C46 C45 C50 C49 1.0(6) . . . . ?
P1 C45 C50 C49 -179.5(3) . . . . ?
C43 P1 C51 C52 -11.1(3) . . . . ?
C45 P1 C51 C52 -119.3(3) . . . . ?
Ir1 P1 C51 C52 105.2(3) . . . . ?
C43 P1 C51 C56 169.6(3) . . . . ?
C45 P1 C51 C56 61.4(3) . . . . ?
Ir1 P1 C51 C56 -74.0(3) . . . . ?
C56 C51 C52 C53 -0.6(5) . . . . ?
P1 C51 C52 C53 -179.8(3) . . . . ?
C51 C52 C53 C54 0.3(6) . . . . ?
C52 C53 C54 C55 0.3(6) . . . . ?
C53 C54 C55 C56 -0.5(6) . . . . ?
C54 C55 C56 C51 0.2(6) . . . . ?
C52 C51 C56 C55 0.3(5) . . . . ?
P1 C51 C56 C55 179.6(3) . . . . ?
C44 P2 C57 C62 -15.6(3) . . . . ?
C63 P2 C57 C62 -123.6(3) . . . . ?
Ir1 P2 C57 C62 101.6(3) . . . . ?
C44 P2 C57 C58 164.7(3) . . . . ?
C63 P2 C57 C58 56.7(3) . . . . ?
Ir1 P2 C57 C58 -78.1(3) . . . . ?
C62 C57 C58 C59 1.7(5) . . . . ?
P2 C57 C58 C59 -178.6(3) . . . . ?
C57 C58 C59 C60 -0.3(5) . . . . ?
C58 C59 C60 C61 -0.6(6) . . . . ?
C59 C60 C61 C62 0.1(6) . . . . ?
C58 C57 C62 C61 -2.2(5) . . . . ?
P2 C57 C62 C61 178.1(3) . . . . ?
C60 C61 C62 C57 1.3(5) . . . . ?
C44 P2 C63 C68 -4.4(3) . . . . ?
C57 P2 C63 C68 103.2(3) . . . . ?
Ir1 P2 C63 C68 -125.5(3) . . . . ?
C44 P2 C63 C64 176.1(3) . . . . ?
C57 P2 C63 C64 -76.3(3) . . . . ?
Ir1 P2 C63 C64 55.0(3) . . . . ?
C68 C63 C64 C65 -1.9(5) . . . . ?
P2 C63 C64 C65 177.7(3) . . . . ?
C63 C64 C65 C66 1.1(6) . . . . ?
C64 C65 C66 C67 0.7(7) . . . . ?
C65 C66 C67 C68 -1.6(7) . . . . ?
C64 C63 C68 C67 0.9(5) . . . . ?
P2 C63 C68 C67 -178.6(3) . . . . ?
C66 C67 C68 C63 0.8(7) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/diethyl ether'
