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

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

data__compound1
_database_code_depnum_ccdc_archive 'CCDC 1430885'
_audit_update_record             
;
2016-01-25 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C45 H42 Cl3 F6 Ir2 O3 P5 '
_chemical_formula_moiety         'C45 H42 Cl3 F6 Ir2 O3 P5 '
_chemical_formula_weight         1390.48
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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                   15.512(5)
_cell_length_b                   16.476(5)
_cell_length_c                   19.316(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.487(4)
_cell_angle_gamma                90.0000
_cell_volume                     4905(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13618
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    153.1

#------------------------------------------------------------------------------

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2680.00
_exptl_absorpt_coefficient_mu    5.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_T_max  0.417

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            44785
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_theta_max         27.53
_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

#==============================================================================

# 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             11092
_reflns_number_gt                10002
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0808
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         11092
_refine_ls_number_parameters     609
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0533P)²+3.1762P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.01
_refine_diff_density_min         -1.36
_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 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.444 7.990
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir(1) Ir 0.727630(8) 0.211900(8) 0.394930(7) 0.01994(4) Uani 1.00 1 d . . .
Ir(2) Ir 0.587490(8) 0.231570(9) 0.291140(7) 0.02089(4) Uani 1.00 1 d . . .
Cl(1) Cl 0.82836(6) 0.25462(6) 0.31254(5) 0.03001(18) Uani 1.00 1 d . . .
Cl(2) Cl 0.9474(2) 0.31789(19) 0.12225(19) 0.0710(8) Uani 0.50 1 d P . .
Cl(3) Cl 0.9628(2) 0.1512(2) 0.1590(2) 0.0785(9) Uani 0.50 1 d P . .
Cl(4) Cl 0.9472(4) 0.1743(4) 0.0882(3) 0.147(2) Uani 0.50 1 d P . .
Cl(5) Cl 0.9988(7) 0.1777(8) 0.2131(5) 0.234(4) Uani 0.50 1 d P . .
P(1) P 0.54663(6) 0.31121(6) 0.38012(5) 0.02280(17) Uani 1.00 1 d . . .
P(2) P 0.62860(5) 0.18234(6) 0.46921(5) 0.01972(16) Uani 1.00 1 d . . .
P(3) P 0.74257(6) 0.07840(6) 0.35408(5) 0.02207(17) Uani 1.00 1 d . . .
P(4) P 0.63055(6) 0.12434(6) 0.22353(5) 0.02188(17) Uani 1.00 1 d . . .
P(5) P 0.29350(6) 0.12455(6) 0.37252(5) 0.02518(18) Uani 1.00 1 d . . .
F(1) F 0.32396(18) 0.16516(17) 0.44723(13) 0.0468(6) Uani 1.00 1 d . . .
F(2) F 0.21851(18) 0.19012(18) 0.35724(14) 0.0480(6) Uani 1.00 1 d . . .
F(3) F 0.35958(16) 0.18268(16) 0.33752(13) 0.0396(5) Uani 1.00 1 d . . .
F(4) F 0.22953(15) 0.06613(19) 0.40801(15) 0.0507(7) Uani 1.00 1 d . . .
F(5) F 0.36992(15) 0.05866(15) 0.38776(12) 0.0363(5) Uani 1.00 1 d . . .
F(6) F 0.26624(17) 0.08413(18) 0.29832(13) 0.0472(6) Uani 1.00 1 d . . .
O(1) O 0.8800(2) 0.1968(2) 0.50665(17) 0.0455(7) Uani 1.00 1 d . . .
O(3) O 0.4281(2) 0.2595(2) 0.18521(18) 0.0533(9) Uani 1.00 1 d . . .
O(2) O 0.6897(2) 0.3737(2) 0.23464(16) 0.0441(7) Uani 1.00 1 d . . .
C(1) C 0.8235(2) 0.2014(2) 0.4650(2) 0.0277(7) Uani 1.00 1 d . . .
C(2) C 0.6554(2) 0.3192(2) 0.2547(2) 0.0302(8) Uani 1.00 1 d . . .
C(3) C 0.4851(2) 0.2478(2) 0.2256(2) 0.0305(8) Uani 1.00 1 d . . .
C(4) C 0.5320(2) 0.2477(2) 0.45499(19) 0.0241(7) Uani 1.00 1 d . . .
C(5) C 0.5833(2) 0.0793(2) 0.46629(18) 0.0234(7) Uani 1.00 1 d . . .
C(6) C 0.6443(2) 0.0101(2) 0.45290(18) 0.0248(7) Uani 1.00 1 d . . .
C(7) C 0.6625(2) 0.0045(2) 0.37627(18) 0.0253(7) Uani 1.00 1 d . . .
C(8) C 0.7328(2) 0.0770(2) 0.25842(18) 0.0242(7) Uani 1.00 1 d . . .
C(9) C 0.6347(2) 0.3766(2) 0.41206(18) 0.0248(7) Uani 1.00 1 d . . .
C(10) C 0.7152(2) 0.3362(2) 0.4209(2) 0.0283(7) Uani 1.00 1 d . . .
C(11) C 0.7865(2) 0.3839(2) 0.4476(2) 0.0302(8) Uani 1.00 1 d . . .
C(12) C 0.7777(2) 0.4661(2) 0.4617(2) 0.0373(9) Uani 1.00 1 d . . .
C(13) C 0.6978(2) 0.5040(2) 0.4504(2) 0.0382(9) Uani 1.00 1 d . . .
C(14) C 0.6254(2) 0.4591(2) 0.4265(2) 0.0323(8) Uani 1.00 1 d . . .
C(15) C 0.4507(2) 0.3733(2) 0.36301(19) 0.0252(7) Uani 1.00 1 d . . .
C(16) C 0.3804(2) 0.3658(2) 0.4012(2) 0.0320(8) Uani 1.00 1 d . . .
C(17) C 0.3088(2) 0.4166(2) 0.3853(2) 0.0371(9) Uani 1.00 1 d . . .
C(18) C 0.3086(2) 0.4746(2) 0.3345(2) 0.0358(9) Uani 1.00 1 d . . .
C(19) C 0.3780(2) 0.4820(2) 0.2961(2) 0.0380(9) Uani 1.00 1 d . . .
C(20) C 0.4483(2) 0.4308(2) 0.3098(2) 0.0349(9) Uani 1.00 1 d . . .
C(21) C 0.6694(2) 0.1981(2) 0.56002(19) 0.0226(7) Uani 1.00 1 d . . .
C(22) C 0.6973(2) 0.1329(2) 0.60244(19) 0.0282(7) Uani 1.00 1 d . . .
C(23) C 0.7301(2) 0.1447(2) 0.6713(2) 0.0329(8) Uani 1.00 1 d . . .
C(24) C 0.7359(2) 0.2220(2) 0.6992(2) 0.0343(9) Uani 1.00 1 d . . .
C(25) C 0.7094(2) 0.2878(2) 0.6578(2) 0.0361(9) Uani 1.00 1 d . . .
C(26) C 0.6768(2) 0.2769(2) 0.5883(2) 0.0296(8) Uani 1.00 1 d . . .
C(27) C 0.8477(2) 0.0296(2) 0.37837(19) 0.0279(7) Uani 1.00 1 d . . .
C(28) C 0.9216(2) 0.0669(3) 0.3592(2) 0.0441(11) Uani 1.00 1 d . . .
C(29) C 1.0024(2) 0.0319(3) 0.3745(2) 0.0502(12) Uani 1.00 1 d . . .
C(30) C 1.0104(2) -0.0410(3) 0.4089(2) 0.0483(11) Uani 1.00 1 d . . .
C(31) C 0.9383(3) -0.0787(3) 0.4294(2) 0.0489(11) Uani 1.00 1 d . . .
C(32) C 0.8568(2) -0.0440(2) 0.4142(2) 0.0362(9) Uani 1.00 1 d . . .
C(33) C 0.6440(2) 0.1557(2) 0.13476(18) 0.0267(7) Uani 1.00 1 d . . .
C(34) C 0.5770(2) 0.1457(2) 0.0816(2) 0.0384(9) Uani 1.00 1 d . . .
C(35) C 0.5845(3) 0.1766(3) 0.0161(2) 0.0501(12) Uani 1.00 1 d . . .
C(36) C 0.6587(3) 0.2172(3) 0.0025(2) 0.0498(12) Uani 1.00 1 d . . .
C(37) C 0.7249(3) 0.2278(3) 0.0551(2) 0.0440(11) Uani 1.00 1 d . . .
C(38) C 0.7182(2) 0.1979(2) 0.1215(2) 0.0357(9) Uani 1.00 1 d . . .
C(39) C 0.5537(2) 0.0405(2) 0.21176(18) 0.0240(7) Uani 1.00 1 d . . .
C(40) C 0.4743(2) 0.0416(2) 0.23853(19) 0.0287(7) Uani 1.00 1 d . . .
C(41) C 0.4185(2) -0.0245(2) 0.2296(2) 0.0369(9) Uani 1.00 1 d . . .
C(42) C 0.4402(2) -0.0917(2) 0.1930(2) 0.0384(9) Uani 1.00 1 d . . .
C(43) C 0.5193(2) -0.0935(2) 0.1655(2) 0.0359(9) Uani 1.00 1 d . . .
C(44) C 0.5759(2) -0.0286(2) 0.1752(2) 0.0309(8) Uani 1.00 1 d . . .
C(45) C 0.9852(7) 0.2576(8) 0.1821(6) 0.057(2) Uani 0.50 1 d P . .
C(46) C 0.9655(5) 0.2163(6) 0.1426(5) 0.0361(19) Uani 0.50 1 d P . .
H(1) H 0.540(2) 0.163(2) 0.3281(19) 0.023(9) Uiso 1.00 1 c . . .
H(2) H 0.4789 0.2144 0.4456 0.029 Uiso 1.00 1 c R . .
H(3) H 0.5268 0.2817 0.4966 0.029 Uiso 1.00 1 c R . .
H(4) H 0.5603 0.0688 0.5112 0.028 Uiso 1.00 1 c R . .
H(5) H 0.5334 0.0778 0.4295 0.028 Uiso 1.00 1 c R . .
H(6) H 0.6186 -0.0418 0.4664 0.030 Uiso 1.00 1 c R . .
H(7) H 0.6999 0.0176 0.4828 0.030 Uiso 1.00 1 c R . .
H(8) H 0.6077 0.0132 0.3457 0.030 Uiso 1.00 1 c R . .
H(9) H 0.6836 -0.0508 0.3672 0.030 Uiso 1.00 1 c R . .
H(10) H 0.7820 0.1069 0.2420 0.029 Uiso 1.00 1 c R . .
H(11) H 0.7347 0.0203 0.2417 0.029 Uiso 1.00 1 c R . .
H(12) H 0.8421 0.3593 0.4563 0.036 Uiso 1.00 1 c R . .
H(13) H 0.8273 0.4967 0.4792 0.045 Uiso 1.00 1 c R . .
H(14) H 0.6927 0.5605 0.4591 0.046 Uiso 1.00 1 c R . .
H(15) H 0.5698 0.4840 0.4199 0.039 Uiso 1.00 1 c R . .
H(16) H 0.3811 0.3267 0.4374 0.038 Uiso 1.00 1 c R . .
H(17) H 0.2596 0.4109 0.4101 0.044 Uiso 1.00 1 c R . .
H(18) H 0.2603 0.5100 0.3255 0.043 Uiso 1.00 1 c R . .
H(19) H 0.3774 0.5219 0.2606 0.046 Uiso 1.00 1 c R . .
H(20) H 0.4956 0.4347 0.2827 0.042 Uiso 1.00 1 c R . .
H(21) H 0.6937 0.0795 0.5838 0.034 Uiso 1.00 1 c R . .
H(22) H 0.7489 0.0994 0.6996 0.040 Uiso 1.00 1 c R . .
H(23) H 0.7579 0.2299 0.7467 0.041 Uiso 1.00 1 c R . .
H(24) H 0.7134 0.3409 0.6769 0.043 Uiso 1.00 1 c R . .
H(25) H 0.6597 0.3225 0.5600 0.035 Uiso 1.00 1 c R . .
H(26) H 0.9166 0.1173 0.3352 0.053 Uiso 1.00 1 c R . .
H(27) H 1.0524 0.0584 0.3612 0.060 Uiso 1.00 1 c R . .
H(28) H 1.0659 -0.0655 0.4185 0.058 Uiso 1.00 1 c R . .
H(29) H 0.9443 -0.1287 0.4540 0.059 Uiso 1.00 1 c R . .
H(30) H 0.8071 -0.0704 0.4281 0.043 Uiso 1.00 1 c R . .
H(31) H 0.5259 0.1175 0.0903 0.046 Uiso 1.00 1 c R . .
H(32) H 0.5381 0.1699 -0.0200 0.060 Uiso 1.00 1 c R . .
H(33) H 0.6639 0.2375 -0.0429 0.060 Uiso 1.00 1 c R . .
H(34) H 0.7760 0.2559 0.0460 0.053 Uiso 1.00 1 c R . .
H(35) H 0.7640 0.2062 0.1578 0.043 Uiso 1.00 1 c R . .
H(36) H 0.4579 0.0880 0.2632 0.034 Uiso 1.00 1 c R . .
H(37) H 0.3649 -0.0233 0.2490 0.044 Uiso 1.00 1 c R . .
H(38) H 0.4016 -0.1365 0.1866 0.046 Uiso 1.00 1 c R . .
H(39) H 0.5344 -0.1395 0.1399 0.043 Uiso 1.00 1 c R . .
H(40) H 0.6303 -0.0309 0.1571 0.037 Uiso 1.00 1 c R . .



#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR97
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ORTEP-II

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir(1) Ir(2) 2.80444(17) yes . .
Ir(1) Cl(1) 2.4559(10) yes . .
Ir(1) P(2) 2.2701(9) yes . .
Ir(1) P(3) 2.3570(9) yes . .
Ir(1) C(1) 1.902(3) yes . .
Ir(1) C(10) 2.123(3) yes . .
Ir(2) P(1) 2.3073(10) yes . .
Ir(2) P(4) 2.3388(10) yes . .
Ir(2) C(2) 1.964(4) yes . .
Ir(2) C(3) 1.934(3) yes . .
Cl(2) C(45) 1.585(13) yes . .
Cl(2) C(46) 1.736(11) yes . .
Cl(3) Cl(4) 1.414(8) yes . .
Cl(3) Cl(5) 1.209(11) yes . .
Cl(3) C(45) 1.833(13) yes . .
Cl(3) C(46) 1.120(11) yes . .
Cl(4) C(46) 1.263(12) yes . .
Cl(5) C(45) 1.452(18) yes . .
Cl(5) C(46) 1.538(14) yes . .
P(1) C(4) 1.820(3) yes . .
P(1) C(9) 1.794(3) yes . .
P(1) C(15) 1.806(3) yes . .
P(2) C(4) 1.841(3) yes . .
P(2) C(5) 1.836(3) yes . .
P(2) C(21) 1.815(3) yes . .
P(3) C(7) 1.824(3) yes . .
P(3) C(8) 1.837(3) yes . .
P(3) C(27) 1.831(3) yes . .
P(4) C(8) 1.827(3) yes . .
P(4) C(33) 1.825(3) yes . .
P(4) C(39) 1.822(3) yes . .
P(5) F(1) 1.612(2) yes . .
P(5) F(2) 1.591(2) yes . .
P(5) F(3) 1.607(2) yes . .
P(5) F(4) 1.592(3) yes . .
P(5) F(5) 1.610(2) yes . .
P(5) F(6) 1.594(2) yes . .
O(1) C(1) 1.123(4) yes . .
O(3) C(3) 1.128(4) yes . .
O(2) C(2) 1.133(5) yes . .
C(5) C(6) 1.523(5) yes . .
C(6) C(7) 1.541(5) yes . .
C(9) C(10) 1.408(5) yes . .
C(9) C(14) 1.399(5) yes . .
C(10) C(11) 1.406(5) yes . .
C(11) C(12) 1.391(5) yes . .
C(12) C(13) 1.383(6) yes . .
C(13) C(14) 1.379(5) yes . .
C(15) C(16) 1.388(5) yes . .
C(15) C(20) 1.395(5) yes . .
C(16) C(17) 1.398(5) yes . .
C(17) C(18) 1.370(6) yes . .
C(18) C(19) 1.379(6) yes . .
C(19) C(20) 1.380(5) yes . .
C(21) C(22) 1.391(5) yes . .
C(21) C(26) 1.407(5) yes . .
C(22) C(23) 1.383(5) yes . .
C(23) C(24) 1.383(6) yes . .
C(24) C(25) 1.382(6) yes . .
C(25) C(26) 1.391(5) yes . .
C(27) C(28) 1.387(5) yes . .
C(27) C(32) 1.395(5) yes . .
C(28) C(29) 1.380(6) yes . .
C(29) C(30) 1.372(7) yes . .
C(30) C(31) 1.376(7) yes . .
C(31) C(32) 1.389(6) yes . .
C(33) C(34) 1.386(5) yes . .
C(33) C(38) 1.393(5) yes . .
C(34) C(35) 1.381(6) yes . .
C(35) C(36) 1.382(8) yes . .
C(36) C(37) 1.373(6) yes . .
C(37) C(38) 1.389(6) yes . .
C(39) C(40) 1.389(5) yes . .
C(39) C(44) 1.403(5) yes . .
C(40) C(41) 1.389(5) yes . .
C(41) C(42) 1.376(6) yes . .
C(42) C(43) 1.390(6) yes . .
C(43) C(44) 1.383(5) yes . .
C(45) C(46) 1.042(16) yes . .
Ir(2) H(1) 1.56(3) no . .
C(4) H(2) 0.990 no . .
C(4) H(3) 0.990 no . .
C(5) H(4) 0.990 no . .
C(5) H(5) 0.990 no . .
C(6) H(6) 0.990 no . .
C(6) H(7) 0.990 no . .
C(7) H(8) 0.990 no . .
C(7) H(9) 0.990 no . .
C(8) H(10) 0.990 no . .
C(8) H(11) 0.990 no . .
C(11) H(12) 0.950 no . .
C(12) H(13) 0.950 no . .
C(13) H(14) 0.950 no . .
C(14) H(15) 0.950 no . .
C(16) H(16) 0.950 no . .
C(17) H(17) 0.950 no . .
C(18) H(18) 0.950 no . .
C(19) H(19) 0.950 no . .
C(20) H(20) 0.950 no . .
C(22) H(21) 0.950 no . .
C(23) H(22) 0.950 no . .
C(24) H(23) 0.950 no . .
C(25) H(24) 0.950 no . .
C(26) H(25) 0.950 no . .
C(28) H(26) 0.950 no . .
C(29) H(27) 0.950 no . .
C(30) H(28) 0.950 no . .
C(31) H(29) 0.950 no . .
C(32) H(30) 0.950 no . .
C(34) H(31) 0.950 no . .
C(35) H(32) 0.950 no . .
C(36) H(33) 0.950 no . .
C(37) H(34) 0.950 no . .
C(38) H(35) 0.950 no . .
C(40) H(36) 0.950 no . .
C(41) H(37) 0.950 no . .
C(42) H(38) 0.950 no . .
C(43) H(39) 0.950 no . .
C(44) H(40) 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ir(2) Ir(1) Cl(1) 90.13(2) yes . . .
Ir(2) Ir(1) P(2) 87.21(2) yes . . .
Ir(2) Ir(1) P(3) 88.06(2) yes . . .
Ir(2) Ir(1) C(1) 178.51(11) yes . . .
Ir(2) Ir(1) C(10) 88.52(9) yes . . .
Cl(1) Ir(1) P(2) 175.23(3) yes . . .
Cl(1) Ir(1) P(3) 87.52(3) yes . . .
Cl(1) Ir(1) C(1) 89.07(12) yes . . .
Cl(1) Ir(1) C(10) 87.60(11) yes . . .
P(2) Ir(1) P(3) 96.35(3) yes . . .
P(2) Ir(1) C(1) 93.51(12) yes . . .
P(2) Ir(1) C(10) 88.37(11) yes . . .
P(3) Ir(1) C(1) 93.16(12) yes . . .
P(3) Ir(1) C(10) 174.03(10) yes . . .
C(1) Ir(1) C(10) 90.20(15) yes . . .
Ir(1) Ir(2) P(1) 77.83(2) yes . . .
Ir(1) Ir(2) P(4) 93.71(2) yes . . .
Ir(1) Ir(2) C(2) 86.40(10) yes . . .
Ir(1) Ir(2) C(3) 175.27(12) yes . . .
P(1) Ir(2) P(4) 164.87(3) yes . . .
P(1) Ir(2) C(2) 93.02(12) yes . . .
P(1) Ir(2) C(3) 97.75(12) yes . . .
P(4) Ir(2) C(2) 99.00(12) yes . . .
P(4) Ir(2) C(3) 90.22(13) yes . . .
C(2) Ir(2) C(3) 95.61(16) yes . . .
C(45) Cl(2) C(46) 36.2(5) yes . . .
Cl(4) Cl(3) Cl(5) 138.6(7) yes . . .
Cl(4) Cl(3) C(45) 89.1(5) yes . . .
Cl(4) Cl(3) C(46) 58.5(6) yes . . .
Cl(5) Cl(3) C(45) 52.3(7) yes . . .
Cl(5) Cl(3) C(46) 82.5(8) yes . . .
C(45) Cl(3) C(46) 30.8(6) yes . . .
Cl(3) Cl(4) C(46) 49.1(5) yes . . .
Cl(3) Cl(5) C(45) 86.6(8) yes . . .
Cl(3) Cl(5) C(46) 46.3(5) yes . . .
C(45) Cl(5) C(46) 40.7(7) yes . . .
Ir(2) P(1) C(4) 109.55(12) yes . . .
Ir(2) P(1) C(9) 109.57(12) yes . . .
Ir(2) P(1) C(15) 118.43(12) yes . . .
C(4) P(1) C(9) 103.32(16) yes . . .
C(4) P(1) C(15) 107.25(17) yes . . .
C(9) P(1) C(15) 107.64(17) yes . . .
Ir(1) P(2) C(4) 112.19(12) yes . . .
Ir(1) P(2) C(5) 117.58(12) yes . . .
Ir(1) P(2) C(21) 113.14(11) yes . . .
C(4) P(2) C(5) 103.54(16) yes . . .
C(4) P(2) C(21) 104.43(16) yes . . .
C(5) P(2) C(21) 104.65(16) yes . . .
Ir(1) P(3) C(7) 116.68(12) yes . . .
Ir(1) P(3) C(8) 110.39(12) yes . . .
Ir(1) P(3) C(27) 116.25(12) yes . . .
C(7) P(3) C(8) 104.31(16) yes . . .
C(7) P(3) C(27) 104.89(17) yes . . .
C(8) P(3) C(27) 102.82(16) yes . . .
Ir(2) P(4) C(8) 114.04(12) yes . . .
Ir(2) P(4) C(33) 112.42(13) yes . . .
Ir(2) P(4) C(39) 114.72(12) yes . . .
C(8) P(4) C(33) 106.28(16) yes . . .
C(8) P(4) C(39) 104.54(16) yes . . .
C(33) P(4) C(39) 103.88(16) yes . . .
F(1) P(5) F(2) 91.06(14) yes . . .
F(1) P(5) F(3) 89.59(14) yes . . .
F(1) P(5) F(4) 89.97(15) yes . . .
F(1) P(5) F(5) 88.91(13) yes . . .
F(1) P(5) F(6) 178.36(15) yes . . .
F(2) P(5) F(3) 90.29(14) yes . . .
F(2) P(5) F(4) 90.70(15) yes . . .
F(2) P(5) F(5) 179.56(15) yes . . .
F(2) P(5) F(6) 90.16(14) yes . . .
F(3) P(5) F(4) 178.93(14) yes . . .
F(3) P(5) F(5) 89.27(13) yes . . .
F(3) P(5) F(6) 89.30(14) yes . . .
F(4) P(5) F(5) 89.74(13) yes . . .
F(4) P(5) F(6) 91.12(15) yes . . .
F(5) P(5) F(6) 89.87(13) yes . . .
Ir(1) C(1) O(1) 178.7(3) yes . . .
Ir(2) C(2) O(2) 174.7(3) yes . . .
Ir(2) C(3) O(3) 176.4(3) yes . . .
P(1) C(4) P(2) 106.39(19) yes . . .
P(2) C(5) C(6) 117.0(2) yes . . .
C(5) C(6) C(7) 113.1(2) yes . . .
P(3) C(7) C(6) 112.9(2) yes . . .
P(3) C(8) P(4) 109.57(18) yes . . .
P(1) C(9) C(10) 112.9(2) yes . . .
P(1) C(9) C(14) 124.1(2) yes . . .
C(10) C(9) C(14) 123.0(3) yes . . .
Ir(1) C(10) C(9) 122.0(2) yes . . .
Ir(1) C(10) C(11) 122.5(2) yes . . .
C(9) C(10) C(11) 115.5(3) yes . . .
C(10) C(11) C(12) 121.7(3) yes . . .
C(11) C(12) C(13) 121.0(3) yes . . .
C(12) C(13) C(14) 119.5(4) yes . . .
C(9) C(14) C(13) 119.3(3) yes . . .
P(1) C(15) C(16) 122.2(2) yes . . .
P(1) C(15) C(20) 118.2(2) yes . . .
C(16) C(15) C(20) 119.7(3) yes . . .
C(15) C(16) C(17) 118.8(3) yes . . .
C(16) C(17) C(18) 120.8(3) yes . . .
C(17) C(18) C(19) 120.6(3) yes . . .
C(18) C(19) C(20) 119.3(4) yes . . .
C(15) C(20) C(19) 120.7(3) yes . . .
P(2) C(21) C(22) 120.6(2) yes . . .
P(2) C(21) C(26) 120.8(2) yes . . .
C(22) C(21) C(26) 118.5(3) yes . . .
C(21) C(22) C(23) 120.9(3) yes . . .
C(22) C(23) C(24) 120.3(3) yes . . .
C(23) C(24) C(25) 119.7(3) yes . . .
C(24) C(25) C(26) 120.6(3) yes . . .
C(21) C(26) C(25) 119.9(3) yes . . .
P(3) C(27) C(28) 118.5(3) yes . . .
P(3) C(27) C(32) 123.0(2) yes . . .
C(28) C(27) C(32) 118.5(3) yes . . .
C(27) C(28) C(29) 121.1(4) yes . . .
C(28) C(29) C(30) 120.0(4) yes . . .
C(29) C(30) C(31) 120.2(4) yes . . .
C(30) C(31) C(32) 120.2(4) yes . . .
C(27) C(32) C(31) 120.1(4) yes . . .
P(4) C(33) C(34) 120.4(3) yes . . .
P(4) C(33) C(38) 119.9(2) yes . . .
C(34) C(33) C(38) 119.3(3) yes . . .
C(33) C(34) C(35) 120.1(4) yes . . .
C(34) C(35) C(36) 120.7(4) yes . . .
C(35) C(36) C(37) 119.4(4) yes . . .
C(36) C(37) C(38) 120.7(4) yes . . .
C(33) C(38) C(37) 119.8(3) yes . . .
P(4) C(39) C(40) 122.6(2) yes . . .
P(4) C(39) C(44) 118.9(2) yes . . .
C(40) C(39) C(44) 118.4(3) yes . . .
C(39) C(40) C(41) 120.7(3) yes . . .
C(40) C(41) C(42) 120.6(3) yes . . .
C(41) C(42) C(43) 119.4(4) yes . . .
C(42) C(43) C(44) 120.4(4) yes . . .
C(39) C(44) C(43) 120.4(3) yes . . .
Cl(2) C(45) Cl(3) 112.2(7) yes . . .
Cl(2) C(45) Cl(5) 153.3(10) yes . . .
Cl(2) C(45) C(46) 79.8(9) yes . . .
Cl(3) C(45) Cl(5) 41.2(5) yes . . .
Cl(3) C(45) C(46) 33.4(7) yes . . .
Cl(5) C(45) C(46) 74.1(10) yes . . .
Cl(2) C(46) Cl(3) 167.7(7) yes . . .
Cl(2) C(46) Cl(4) 108.9(7) yes . . .
Cl(2) C(46) Cl(5) 129.0(8) yes . . .
Cl(2) C(46) C(45) 64.0(8) yes . . .
Cl(3) C(46) Cl(4) 72.5(7) yes . . .
Cl(3) C(46) Cl(5) 51.2(6) yes . . .
Cl(3) C(46) C(45) 115.9(11) yes . . .
Cl(4) C(46) Cl(5) 122.1(9) yes . . .
Cl(4) C(46) C(45) 170.5(12) yes . . .
Cl(5) C(46) C(45) 65.2(9) yes . . .
Ir(1) Ir(2) H(1) 87.8(13) no . . .
P(1) Ir(2) H(1) 83.3(14) no . . .
P(4) Ir(2) H(1) 83.8(14) no . . .
C(2) Ir(2) H(1) 173.7(13) no . . .
C(3) Ir(2) H(1) 90.0(13) no . . .
P(1) C(4) H(2) 110.5 no . . .
P(1) C(4) H(3) 110.4 no . . .
P(2) C(4) H(2) 110.5 no . . .
P(2) C(4) H(3) 110.4 no . . .
H(2) C(4) H(3) 108.6 no . . .
P(2) C(5) H(4) 108.0 no . . .
P(2) C(5) H(5) 108.0 no . . .
C(6) C(5) H(4) 108.0 no . . .
C(6) C(5) H(5) 108.0 no . . .
H(4) C(5) H(5) 107.3 no . . .
C(5) C(6) H(6) 109.0 no . . .
C(5) C(6) H(7) 109.0 no . . .
C(7) C(6) H(6) 108.9 no . . .
C(7) C(6) H(7) 109.0 no . . .
H(6) C(6) H(7) 107.8 no . . .
P(3) C(7) H(8) 109.0 no . . .
P(3) C(7) H(9) 109.0 no . . .
C(6) C(7) H(8) 109.0 no . . .
C(6) C(7) H(9) 109.0 no . . .
H(8) C(7) H(9) 107.8 no . . .
P(3) C(8) H(10) 109.8 no . . .
P(3) C(8) H(11) 109.8 no . . .
P(4) C(8) H(10) 109.8 no . . .
P(4) C(8) H(11) 109.8 no . . .
H(10) C(8) H(11) 108.2 no . . .
C(10) C(11) H(12) 119.2 no . . .
C(12) C(11) H(12) 119.2 no . . .
C(11) C(12) H(13) 119.5 no . . .
C(13) C(12) H(13) 119.5 no . . .
C(12) C(13) H(14) 120.3 no . . .
C(14) C(13) H(14) 120.3 no . . .
C(9) C(14) H(15) 120.4 no . . .
C(13) C(14) H(15) 120.4 no . . .
C(15) C(16) H(16) 120.6 no . . .
C(17) C(16) H(16) 120.6 no . . .
C(16) C(17) H(17) 119.6 no . . .
C(18) C(17) H(17) 119.6 no . . .
C(17) C(18) H(18) 119.7 no . . .
C(19) C(18) H(18) 119.7 no . . .
C(18) C(19) H(19) 120.3 no . . .
C(20) C(19) H(19) 120.3 no . . .
C(15) C(20) H(20) 119.6 no . . .
C(19) C(20) H(20) 119.6 no . . .
C(21) C(22) H(21) 119.5 no . . .
C(23) C(22) H(21) 119.5 no . . .
C(22) C(23) H(22) 119.8 no . . .
C(24) C(23) H(22) 119.8 no . . .
C(23) C(24) H(23) 120.2 no . . .
C(25) C(24) H(23) 120.2 no . . .
C(24) C(25) H(24) 119.7 no . . .
C(26) C(25) H(24) 119.7 no . . .
C(21) C(26) H(25) 120.0 no . . .
C(25) C(26) H(25) 120.0 no . . .
C(27) C(28) H(26) 119.5 no . . .
C(29) C(28) H(26) 119.5 no . . .
C(28) C(29) H(27) 120.0 no . . .
C(30) C(29) H(27) 120.0 no . . .
C(29) C(30) H(28) 119.9 no . . .
C(31) C(30) H(28) 119.9 no . . .
C(30) C(31) H(29) 119.9 no . . .
C(32) C(31) H(29) 119.9 no . . .
C(27) C(32) H(30) 120.0 no . . .
C(31) C(32) H(30) 120.0 no . . .
C(33) C(34) H(31) 120.0 no . . .
C(35) C(34) H(31) 120.0 no . . .
C(34) C(35) H(32) 119.6 no . . .
C(36) C(35) H(32) 119.6 no . . .
C(35) C(36) H(33) 120.3 no . . .
C(37) C(36) H(33) 120.3 no . . .
C(36) C(37) H(34) 119.7 no . . .
C(38) C(37) H(34) 119.7 no . . .
C(33) C(38) H(35) 120.1 no . . .
C(37) C(38) H(35) 120.1 no . . .
C(39) C(40) H(36) 119.6 no . . .
C(41) C(40) H(36) 119.6 no . . .
C(40) C(41) H(37) 119.7 no . . .
C(42) C(41) H(37) 119.7 no . . .
C(41) C(42) H(38) 120.3 no . . .
C(43) C(42) H(38) 120.3 no . . .
C(42) C(43) H(39) 119.8 no . . .
C(44) C(43) H(39) 119.8 no . . .
C(39) C(44) H(40) 119.8 no . . .
C(43) C(44) H(40) 119.8 no . . .
####################################################################### 
# 
# 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__compound2
_database_code_depnum_ccdc_archive 'CCDC 1430886'
_audit_update_record             
;
2016-01-25 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C78.50 H79 Cl3 F12 Ir2 N4 P6 '
_chemical_formula_moiety         'C78.50 H79 Cl3 F12 Ir2 N4 P6 '
_chemical_formula_weight         1983.14
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z

#------------------------------------------------------------------------------

_cell_length_a                   12.196(3)
_cell_length_b                   17.953(5)
_cell_length_c                   19.765(5)
_cell_angle_alpha                99.843(2)
_cell_angle_beta                 96.204(3)
_cell_angle_gamma                100.923(3)
_cell_volume                     4142.2(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10915
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    153.1

#------------------------------------------------------------------------------

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1962.00
_exptl_absorpt_coefficient_mu    3.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_T_max  0.756

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            39032
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_theta_max         27.49
_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

#==============================================================================

# 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             18411
_reflns_number_gt                16036
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         18411
_refine_ls_number_parameters     997
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0615P)²+6.3684P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.0010
_refine_diff_density_max         2.44
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       none

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.444 7.990
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir(1) Ir 0.807590(11) 0.225420(7) 0.418150(7) 0.01448(5) Uani 1.00 1 d . . .
Ir(2) Ir 0.730290(11) 0.165700(7) 0.273860(7) 0.01542(5) Uani 1.00 1 d . . .
Cl(1) Cl 0.6412(6) 0.6743(2) 0.0499(2) 0.136(2) Uani 0.50 1 d P . .
Cl(2) Cl 0.7798(5) 0.5587(3) 0.0309(2) 0.1119(17) Uani 0.50 1 d P . .
Cl(3) Cl 0.3136(3) 0.7512(3) 0.13958(19) 0.1074(19) Uani 0.50 1 d P . .
Cl(4) Cl 0.1886(14) 0.6214(4) 0.0455(4) 0.285(8) Uani 0.50 1 d P . .
Cl(5) Cl 0.9637(13) 0.7272(4) -0.0155(4) 0.299(8) Uani 0.50 1 d P . .
Cl(6) Cl 1.0045(8) 0.8445(3) 0.0996(3) 0.193(4) Uani 0.50 1 d P . .
P(1) P 0.60005(8) 0.23613(5) 0.30668(5) 0.01668(18) Uani 1.00 1 d . . .
P(2) P 0.62406(8) 0.16791(5) 0.43121(5) 0.01733(18) Uani 1.00 1 d . . .
P(3) P 0.88243(8) 0.11423(5) 0.41685(5) 0.01722(18) Uani 1.00 1 d . . .
P(4) P 0.84267(8) 0.07522(5) 0.26019(5) 0.01822(18) Uani 1.00 1 d . . .
P(5) P 0.26394(10) 0.98417(8) 0.32043(7) 0.0351(2) Uani 1.00 1 d . . .
P(6) P 0.51188(11) 0.54212(7) 0.21427(7) 0.0362(2) Uani 1.00 1 d . . .
F(1) F 0.2624(3) 1.0595(2) 0.2875(2) 0.0808(13) Uani 1.00 1 d . . .
F(2) F 0.2654(3) 0.9106(2) 0.35521(18) 0.0610(9) Uani 1.00 1 d . . .
F(3) F 0.3876(2) 0.9844(3) 0.30165(19) 0.0839(14) Uani 1.00 1 d . . .
F(4) F 0.1416(2) 0.98639(19) 0.3405(2) 0.0544(8) Uani 1.00 1 d . . .
F(5) F 0.3195(2) 1.03929(19) 0.39367(16) 0.0489(7) Uani 1.00 1 d . . .
F(6) F 0.2090(3) 0.9312(2) 0.24833(17) 0.0673(10) Uani 1.00 1 d . . .
F(7) F 0.5812(3) 0.61966(19) 0.1981(2) 0.0692(10) Uani 1.00 1 d . . .
F(8) F 0.4450(2) 0.46448(18) 0.2325(2) 0.0590(9) Uani 1.00 1 d . . .
F(9) F 0.4103(3) 0.5840(2) 0.2309(2) 0.0613(9) Uani 1.00 1 d . . .
F(10) F 0.6140(2) 0.5012(2) 0.1990(2) 0.0625(9) Uani 1.00 1 d . . .
F(11) F 0.4557(3) 0.5136(2) 0.1358(2) 0.0802(12) Uani 1.00 1 d . . .
F(12) F 0.5667(3) 0.5699(2) 0.29361(17) 0.0572(8) Uani 1.00 1 d . . .
N(1) N 0.8946(2) 0.28647(17) 0.57448(17) 0.0185(6) Uani 1.00 1 d . . .
N(2) N 1.0277(2) 0.32748(18) 0.38905(17) 0.0221(6) Uani 1.00 1 d . . .
N(3) N 0.8937(2) 0.2945(2) 0.22010(18) 0.0254(7) Uani 1.00 1 d . . .
N(4) N 0.5773(2) 0.1015(2) 0.13142(17) 0.0255(7) Uani 1.00 1 d . . .
C(1) C 0.8587(3) 0.2624(2) 0.5180(2) 0.0203(7) Uani 1.00 1 d . . .
C(2) C 0.9479(3) 0.2854(2) 0.39643(19) 0.0176(7) Uani 1.00 1 d . . .
C(3) C 0.8347(3) 0.2499(2) 0.2424(2) 0.0211(7) Uani 1.00 1 d . . .
C(4) C 0.6396(3) 0.1236(2) 0.18270(19) 0.0190(7) Uani 1.00 1 d . . .
C(5) C 0.5196(3) 0.1848(2) 0.3634(2) 0.0202(7) Uani 1.00 1 d . . .
C(6) C 0.5949(3) 0.0631(2) 0.4257(2) 0.0208(7) Uani 1.00 1 d . . .
C(7) C 0.6892(3) 0.0348(2) 0.4661(2) 0.0217(7) Uani 1.00 1 d . . .
C(8) C 0.7878(3) 0.0251(2) 0.4255(2) 0.0222(7) Uani 1.00 1 d . . .
C(9) C 0.9435(3) 0.0849(2) 0.3382(2) 0.0210(7) Uani 1.00 1 d . . .
C(10) C 0.9594(3) 0.3121(2) 0.6426(2) 0.0244(8) Uani 1.00 1 d . . .
C(11) C 0.9046(4) 0.3087(2) 0.7003(2) 0.0347(10) Uani 1.00 1 d . . .
C(12) C 0.9727(5) 0.3320(3) 0.7654(2) 0.0515(14) Uani 1.00 1 d . . .
C(13) C 1.0878(5) 0.3574(3) 0.7704(2) 0.0552(15) Uani 1.00 1 d . . .
C(14) C 1.1394(4) 0.3614(3) 0.7113(3) 0.0449(12) Uani 1.00 1 d . . .
C(15) C 1.0753(3) 0.3393(2) 0.6459(2) 0.0297(9) Uani 1.00 1 d . . .
C(16) C 0.7788(4) 0.2811(3) 0.6936(2) 0.0451(12) Uani 1.00 1 d . . .
C(17) C 1.1288(4) 0.3439(2) 0.5813(2) 0.0392(11) Uani 1.00 1 d . . .
C(18) C 1.1162(3) 0.3844(2) 0.3780(2) 0.0229(8) Uani 1.00 1 d . . .
C(19) C 1.2263(3) 0.3721(2) 0.3855(2) 0.0306(9) Uani 1.00 1 d . . .
C(20) C 1.3095(4) 0.4289(3) 0.3720(2) 0.0412(11) Uani 1.00 1 d . . .
C(21) C 1.2867(4) 0.4944(2) 0.3519(2) 0.0449(13) Uani 1.00 1 d . . .
C(22) C 1.1778(4) 0.5061(2) 0.3458(2) 0.0367(10) Uani 1.00 1 d . . .
C(23) C 1.0897(3) 0.4512(2) 0.3590(2) 0.0275(8) Uani 1.00 1 d . . .
C(24) C 1.2508(4) 0.2992(3) 0.4063(3) 0.0428(11) Uani 1.00 1 d . . .
C(25) C 0.9714(4) 0.4652(2) 0.3540(2) 0.0367(10) Uani 1.00 1 d . . .
C(26) C 0.9750(3) 0.3466(2) 0.1961(2) 0.0299(9) Uani 1.00 1 d . . .
C(27) C 1.0848(4) 0.3344(2) 0.1998(2) 0.0342(10) Uani 1.00 1 d . . .
C(28) C 1.1646(4) 0.3877(3) 0.1784(3) 0.0476(13) Uani 1.00 1 d . . .
C(29) C 1.1351(5) 0.4497(3) 0.1533(3) 0.0569(15) Uani 1.00 1 d . . .
C(30) C 1.0258(5) 0.4601(3) 0.1494(3) 0.0572(15) Uani 1.00 1 d . . .
C(31) C 0.9412(4) 0.4079(3) 0.1705(2) 0.0416(11) Uani 1.00 1 d . . .
C(32) C 1.1147(4) 0.2651(2) 0.2253(2) 0.0363(10) Uani 1.00 1 d . . .
C(33) C 0.8213(4) 0.4177(3) 0.1657(3) 0.0530(14) Uani 1.00 1 d . . .
C(34) C 0.4980(3) 0.0877(2) 0.0721(2) 0.0281(9) Uani 1.00 1 d . . .
C(35) C 0.5183(4) 0.1323(3) 0.0217(2) 0.0366(10) Uani 1.00 1 d . . .
C(36) C 0.4339(5) 0.1204(3) -0.0346(2) 0.0524(15) Uani 1.00 1 d . . .
C(37) C 0.3346(5) 0.0666(4) -0.0396(2) 0.0588(18) Uani 1.00 1 d . . .
C(38) C 0.3176(4) 0.0228(3) 0.0107(2) 0.0466(14) Uani 1.00 1 d . . .
C(39) C 0.3991(3) 0.0318(2) 0.0682(2) 0.0342(10) Uani 1.00 1 d . . .
C(40) C 0.6280(5) 0.1895(3) 0.0276(3) 0.0547(14) Uani 1.00 1 d . . .
C(41) C 0.3826(4) -0.0139(3) 0.1245(2) 0.0406(11) Uani 1.00 1 d . . .
C(42) C 0.6572(3) 0.3293(2) 0.36190(19) 0.0179(7) Uani 1.00 1 d . . .
C(43) C 0.7437(3) 0.3273(2) 0.4137(2) 0.0185(7) Uani 1.00 1 d . . .
C(44) C 0.7840(3) 0.3965(2) 0.4637(2) 0.0225(7) Uani 1.00 1 d . . .
C(45) C 0.7401(3) 0.4619(2) 0.4608(2) 0.0254(8) Uani 1.00 1 d . . .
C(46) C 0.6555(3) 0.4620(2) 0.4079(2) 0.0272(8) Uani 1.00 1 d . . .
C(47) C 0.6130(3) 0.3950(2) 0.3581(2) 0.0239(8) Uani 1.00 1 d . . .
C(48) C 0.5026(3) 0.2488(2) 0.23582(19) 0.0196(7) Uani 1.00 1 d . . .
C(49) C 0.5406(3) 0.3042(2) 0.1970(2) 0.0279(8) Uani 1.00 1 d . . .
C(50) C 0.4749(4) 0.3099(2) 0.1368(2) 0.0343(10) Uani 1.00 1 d . . .
C(51) C 0.3726(4) 0.2591(2) 0.1146(2) 0.0345(10) Uani 1.00 1 d . . .
C(52) C 0.3341(3) 0.2037(2) 0.1527(2) 0.0323(9) Uani 1.00 1 d . . .
C(53) C 0.3981(3) 0.1988(2) 0.2136(2) 0.0255(8) Uani 1.00 1 d . . .
C(54) C 0.5716(3) 0.2046(2) 0.5108(2) 0.0209(7) Uani 1.00 1 d . . .
C(55) C 0.5505(3) 0.2793(2) 0.5222(2) 0.0271(8) Uani 1.00 1 d . . .
C(56) C 0.5055(3) 0.3069(2) 0.5807(2) 0.0332(9) Uani 1.00 1 d . . .
C(57) C 0.4827(3) 0.2612(2) 0.6294(2) 0.0348(10) Uani 1.00 1 d . . .
C(58) C 0.5047(3) 0.1874(2) 0.6194(2) 0.0342(10) Uani 1.00 1 d . . .
C(59) C 0.5487(3) 0.1592(2) 0.5604(2) 0.0271(8) Uani 1.00 1 d . . .
C(60) C 1.0017(3) 0.1258(2) 0.4854(2) 0.0212(7) Uani 1.00 1 d . . .
C(61) C 0.9794(3) 0.1277(2) 0.5537(2) 0.0253(8) Uani 1.00 1 d . . .
C(62) C 1.0671(3) 0.1444(2) 0.6087(2) 0.0278(8) Uani 1.00 1 d . . .
C(63) C 1.1781(3) 0.1592(2) 0.5960(2) 0.0267(8) Uani 1.00 1 d . . .
C(64) C 1.2012(3) 0.1549(2) 0.5285(2) 0.0268(8) Uani 1.00 1 d . . .
C(65) C 1.1128(3) 0.1372(2) 0.4732(2) 0.0233(8) Uani 1.00 1 d . . .
C(66) C 0.7672(3) -0.0271(2) 0.2418(2) 0.0226(8) Uani 1.00 1 d . . .
C(67) C 0.6505(3) -0.0483(2) 0.2361(2) 0.0260(8) Uani 1.00 1 d . . .
C(68) C 0.5966(4) -0.1262(2) 0.2216(2) 0.0326(9) Uani 1.00 1 d . . .
C(69) C 0.6578(4) -0.1829(2) 0.2123(2) 0.0371(11) Uani 1.00 1 d . . .
C(70) C 0.7735(4) -0.1624(2) 0.2179(2) 0.0376(11) Uani 1.00 1 d . . .
C(71) C 0.8292(4) -0.0854(2) 0.2318(2) 0.0314(9) Uani 1.00 1 d . . .
C(72) C 0.9294(3) 0.0768(2) 0.1906(2) 0.0224(7) Uani 1.00 1 d . . .
C(73) C 1.0308(3) 0.0503(2) 0.1945(2) 0.0295(9) Uani 1.00 1 d . . .
C(74) C 1.0900(4) 0.0473(2) 0.1384(2) 0.0358(10) Uani 1.00 1 d . . .
C(75) C 1.0519(3) 0.0709(2) 0.0794(2) 0.0342(10) Uani 1.00 1 d . . .
C(76) C 0.9536(3) 0.0992(2) 0.0754(2) 0.0329(9) Uani 1.00 1 d . . .
C(77) C 0.8923(3) 0.1012(2) 0.1311(2) 0.0262(8) Uani 1.00 1 d . . .
C(78) C 0.6445(13) 0.5769(8) 0.0322(6) 0.068(4) Uani 0.50 1 d P . .
C(79) C 0.328(2) 0.6629(12) 0.1050(10) 0.154(11) Uani 0.50 1 d P . .
C(80) C 0.8915(12) 0.8027(9) 0.0424(7) 0.097(6) Uani 0.50 1 d P . .
H(1) H 0.653(4) 0.097(2) 0.313(2) 0.038(13) Uiso 1.00 1 c . . .
H(2) H 0.4730 0.1350 0.3368 0.024 Uiso 1.00 1 c R . .
H(3) H 0.4691 0.2162 0.3846 0.024 Uiso 1.00 1 c R . .
H(4) H 0.5234 0.0474 0.4440 0.025 Uiso 1.00 1 c R . .
H(5) H 0.5842 0.0373 0.3763 0.025 Uiso 1.00 1 c R . .
H(6) H 0.7183 0.0722 0.5101 0.026 Uiso 1.00 1 c R . .
H(7) H 0.6567 -0.0155 0.4778 0.026 Uiso 1.00 1 c R . .
H(8) H 0.7563 -0.0050 0.3784 0.027 Uiso 1.00 1 c R . .
H(9) H 0.8334 -0.0060 0.4486 0.027 Uiso 1.00 1 c R . .
H(10) H 1.0120 0.1240 0.3369 0.025 Uiso 1.00 1 c R . .
H(11) H 0.9659 0.0349 0.3393 0.025 Uiso 1.00 1 c R . .
H(12) H 0.8426 0.3981 0.5001 0.027 Uiso 1.00 1 c R . .
H(13) H 0.7683 0.5072 0.4955 0.030 Uiso 1.00 1 c R . .
H(14) H 0.6269 0.5074 0.4058 0.033 Uiso 1.00 1 c R . .
H(15) H 0.5545 0.3940 0.3219 0.029 Uiso 1.00 1 c R . .
H(16) H 0.6121 0.3383 0.2119 0.034 Uiso 1.00 1 c R . .
H(17) H 0.5004 0.3484 0.1113 0.041 Uiso 1.00 1 c R . .
H(18) H 0.3281 0.2620 0.0730 0.041 Uiso 1.00 1 c R . .
H(19) H 0.2634 0.1688 0.1368 0.039 Uiso 1.00 1 c R . .
H(20) H 0.3706 0.1616 0.2399 0.031 Uiso 1.00 1 c R . .
H(21) H 0.5673 0.3116 0.4896 0.033 Uiso 1.00 1 c R . .
H(22) H 0.4902 0.3574 0.5874 0.040 Uiso 1.00 1 c R . .
H(23) H 0.4522 0.2803 0.6694 0.042 Uiso 1.00 1 c R . .
H(24) H 0.4896 0.1560 0.6529 0.041 Uiso 1.00 1 c R . .
H(25) H 0.5635 0.1085 0.5539 0.033 Uiso 1.00 1 c R . .
H(26) H 0.9034 0.1175 0.5625 0.030 Uiso 1.00 1 c R . .
H(27) H 1.0512 0.1456 0.6549 0.033 Uiso 1.00 1 c R . .
H(28) H 1.2382 0.1722 0.6336 0.032 Uiso 1.00 1 c R . .
H(29) H 1.2773 0.1640 0.5199 0.032 Uiso 1.00 1 c R . .
H(30) H 1.1291 0.1330 0.4269 0.028 Uiso 1.00 1 c R . .
H(31) H 0.6071 -0.0095 0.2421 0.031 Uiso 1.00 1 c R . .
H(32) H 0.5168 -0.1401 0.2181 0.039 Uiso 1.00 1 c R . .
H(33) H 0.6206 -0.2359 0.2022 0.044 Uiso 1.00 1 c R . .
H(34) H 0.8159 -0.2017 0.2122 0.045 Uiso 1.00 1 c R . .
H(35) H 0.9089 -0.0721 0.2345 0.038 Uiso 1.00 1 c R . .
H(36) H 1.0586 0.0346 0.2354 0.035 Uiso 1.00 1 c R . .
H(37) H 1.1578 0.0285 0.1409 0.043 Uiso 1.00 1 c R . .
H(38) H 1.0930 0.0679 0.0411 0.041 Uiso 1.00 1 c R . .
H(39) H 0.9284 0.1171 0.0351 0.039 Uiso 1.00 1 c R . .
H(40) H 0.8241 0.1195 0.1281 0.031 Uiso 1.00 1 c R . .
H(41) H 0.9392 0.3302 0.8065 0.062 Uiso 1.00 1 c R . .
H(42) H 1.1326 0.3725 0.8148 0.066 Uiso 1.00 1 c R . .
H(43) H 1.2188 0.3793 0.7157 0.054 Uiso 1.00 1 c R . .
H(44) H 1.3853 0.4224 0.3769 0.049 Uiso 1.00 1 c R . .
H(45) H 1.3460 0.5318 0.3421 0.054 Uiso 1.00 1 c R . .
H(46) H 1.1627 0.5520 0.3325 0.044 Uiso 1.00 1 c R . .
H(47) H 1.2406 0.3816 0.1809 0.057 Uiso 1.00 1 c R . .
H(48) H 1.1910 0.4855 0.1386 0.068 Uiso 1.00 1 c R . .
H(49) H 1.0073 0.5032 0.1323 0.069 Uiso 1.00 1 c R . .
H(50) H 0.4446 0.1496 -0.0700 0.063 Uiso 1.00 1 c R . .
H(51) H 0.2774 0.0597 -0.0781 0.071 Uiso 1.00 1 c R . .
H(52) H 0.2490 -0.0143 0.0060 0.056 Uiso 1.00 1 c R . .
H(53) H 0.7422 0.3251 0.6935 0.054 Uiso 1.00 1 c R . .
H(54) H 0.7605 0.2567 0.7329 0.054 Uiso 1.00 1 c R . .
H(55) H 0.7519 0.2433 0.6502 0.054 Uiso 1.00 1 c R . .
H(56) H 1.1517 0.2952 0.5653 0.047 Uiso 1.00 1 c R . .
H(57) H 1.1953 0.3866 0.5915 0.047 Uiso 1.00 1 c R . .
H(58) H 1.0744 0.3531 0.5450 0.047 Uiso 1.00 1 c R . .
H(59) H 1.2669 0.3074 0.4570 0.051 Uiso 1.00 1 c R . .
H(60) H 1.3163 0.2863 0.3861 0.051 Uiso 1.00 1 c R . .
H(61) H 1.1850 0.2567 0.3894 0.051 Uiso 1.00 1 c R . .
H(62) H 0.9319 0.4438 0.3068 0.044 Uiso 1.00 1 c R . .
H(63) H 0.9744 0.5210 0.3649 0.044 Uiso 1.00 1 c R . .
H(64) H 0.9311 0.4400 0.3871 0.044 Uiso 1.00 1 c R . .
H(65) H 1.1375 0.2784 0.2757 0.044 Uiso 1.00 1 c R . .
H(66) H 1.1771 0.2500 0.2029 0.044 Uiso 1.00 1 c R . .
H(67) H 1.0489 0.2220 0.2140 0.044 Uiso 1.00 1 c R . .
H(68) H 0.7798 0.3900 0.1203 0.064 Uiso 1.00 1 c R . .
H(69) H 0.8200 0.4728 0.1710 0.064 Uiso 1.00 1 c R . .
H(70) H 0.7858 0.3966 0.2025 0.064 Uiso 1.00 1 c R . .
H(71) H 0.6215 0.2400 0.0531 0.066 Uiso 1.00 1 c R . .
H(72) H 0.6453 0.1943 -0.0190 0.066 Uiso 1.00 1 c R . .
H(73) H 0.6886 0.1714 0.0525 0.066 Uiso 1.00 1 c R . .
H(74) H 0.4118 -0.0611 0.1136 0.049 Uiso 1.00 1 c R . .
H(75) H 0.3019 -0.0277 0.1279 0.049 Uiso 1.00 1 c R . .
H(76) H 0.4232 0.0174 0.1688 0.049 Uiso 1.00 1 c R . .



#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SHELXS97
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ORTEP-II

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir(1) Ir(2) 2.85685(18) yes . .
Ir(1) P(2) 2.3416(9) yes . .
Ir(1) P(3) 2.3445(10) yes . .
Ir(1) C(1) 1.963(3) yes . .
Ir(1) C(2) 1.973(3) yes . .
Ir(1) C(43) 2.132(3) yes . .
Ir(2) P(1) 2.2904(10) yes . .
Ir(2) P(4) 2.3160(10) yes . .
Ir(2) C(3) 2.014(3) yes . .
Ir(2) C(4) 1.956(3) yes . .
Cl(1) C(78) 1.734(15) yes . .
Cl(2) C(78) 1.744(18) yes . .
Cl(3) C(79) 1.67(2) yes . .
Cl(4) C(79) 1.90(2) yes . .
Cl(5) C(80) 2.02(2) yes . .
Cl(6) C(80) 1.649(15) yes . .
P(1) C(5) 1.821(4) yes . .
P(1) C(42) 1.801(3) yes . .
P(1) C(48) 1.810(3) yes . .
P(2) C(5) 1.852(4) yes . .
P(2) C(6) 1.830(3) yes . .
P(2) C(54) 1.827(4) yes . .
P(3) C(8) 1.832(3) yes . .
P(3) C(9) 1.835(4) yes . .
P(3) C(60) 1.832(3) yes . .
P(4) C(9) 1.826(3) yes . .
P(4) C(66) 1.847(3) yes . .
P(4) C(72) 1.825(4) yes . .
P(5) F(1) 1.600(4) yes . .
P(5) F(2) 1.592(4) yes . .
P(5) F(3) 1.591(3) yes . .
P(5) F(4) 1.592(3) yes . .
P(5) F(5) 1.605(3) yes . .
P(5) F(6) 1.573(3) yes . .
P(6) F(7) 1.587(3) yes . .
P(6) F(8) 1.594(3) yes . .
P(6) F(9) 1.601(4) yes . .
P(6) F(10) 1.593(4) yes . .
P(6) F(11) 1.582(3) yes . .
P(6) F(12) 1.592(3) yes . .
N(1) C(1) 1.133(4) yes . .
N(1) C(10) 1.439(4) yes . .
N(2) C(2) 1.153(4) yes . .
N(2) C(18) 1.401(5) yes . .
N(3) C(3) 1.151(5) yes . .
N(3) C(26) 1.408(5) yes . .
N(4) C(4) 1.159(4) yes . .
N(4) C(34) 1.391(5) yes . .
C(6) C(7) 1.542(5) yes . .
C(7) C(8) 1.536(6) yes . .
C(10) C(11) 1.387(6) yes . .
C(10) C(15) 1.396(6) yes . .
C(11) C(12) 1.406(6) yes . .
C(11) C(16) 1.504(7) yes . .
C(12) C(13) 1.378(9) yes . .
C(13) C(14) 1.391(8) yes . .
C(14) C(15) 1.389(6) yes . .
C(15) C(17) 1.502(7) yes . .
C(18) C(19) 1.397(6) yes . .
C(18) C(23) 1.400(6) yes . .
C(19) C(20) 1.378(6) yes . .
C(19) C(24) 1.509(7) yes . .
C(20) C(21) 1.371(8) yes . .
C(21) C(22) 1.379(8) yes . .
C(22) C(23) 1.393(6) yes . .
C(23) C(25) 1.507(7) yes . .
C(26) C(27) 1.394(7) yes . .
C(26) C(31) 1.399(7) yes . .
C(27) C(28) 1.384(7) yes . .
C(27) C(32) 1.510(7) yes . .
C(28) C(29) 1.384(9) yes . .
C(29) C(30) 1.377(9) yes . .
C(30) C(31) 1.405(8) yes . .
C(31) C(33) 1.500(8) yes . .
C(34) C(35) 1.395(6) yes . .
C(34) C(39) 1.402(5) yes . .
C(35) C(36) 1.389(7) yes . .
C(35) C(40) 1.504(7) yes . .
C(36) C(37) 1.380(8) yes . .
C(37) C(38) 1.378(9) yes . .
C(38) C(39) 1.391(6) yes . .
C(39) C(41) 1.499(7) yes . .
C(42) C(43) 1.398(5) yes . .
C(42) C(47) 1.397(6) yes . .
C(43) C(44) 1.415(4) yes . .
C(44) C(45) 1.387(6) yes . .
C(45) C(46) 1.388(6) yes . .
C(46) C(47) 1.390(5) yes . .
C(48) C(49) 1.398(6) yes . .
C(48) C(53) 1.391(4) yes . .
C(49) C(50) 1.391(6) yes . .
C(50) C(51) 1.376(6) yes . .
C(51) C(52) 1.390(7) yes . .
C(52) C(53) 1.387(6) yes . .
C(54) C(55) 1.399(6) yes . .
C(54) C(59) 1.397(6) yes . .
C(55) C(56) 1.389(6) yes . .
C(56) C(57) 1.385(7) yes . .
C(57) C(58) 1.386(7) yes . .
C(58) C(59) 1.393(6) yes . .
C(60) C(61) 1.403(5) yes . .
C(60) C(65) 1.385(5) yes . .
C(61) C(62) 1.390(5) yes . .
C(62) C(63) 1.387(6) yes . .
C(63) C(64) 1.385(6) yes . .
C(64) C(65) 1.399(5) yes . .
C(66) C(67) 1.389(6) yes . .
C(66) C(71) 1.402(6) yes . .
C(67) C(68) 1.395(5) yes . .
C(68) C(69) 1.372(7) yes . .
C(69) C(70) 1.377(7) yes . .
C(70) C(71) 1.387(5) yes . .
C(72) C(73) 1.406(6) yes . .
C(72) C(77) 1.385(6) yes . .
C(73) C(74) 1.386(7) yes . .
C(74) C(75) 1.373(7) yes . .
C(75) C(76) 1.387(7) yes . .
C(76) C(77) 1.395(6) yes . .
Ir(2) H(1) 1.75(5) no . .
C(5) H(2) 0.990 no . .
C(5) H(3) 0.990 no . .
C(6) H(4) 0.990 no . .
C(6) H(5) 0.990 no . .
C(7) H(6) 0.990 no . .
C(7) H(7) 0.990 no . .
C(8) H(8) 0.990 no . .
C(8) H(9) 0.990 no . .
C(9) H(10) 0.990 no . .
C(9) H(11) 0.990 no . .
C(12) H(41) 0.950 no . .
C(13) H(42) 0.950 no . .
C(14) H(43) 0.950 no . .
C(16) H(53) 0.980 no . .
C(16) H(54) 0.980 no . .
C(16) H(55) 0.980 no . .
C(17) H(56) 0.980 no . .
C(17) H(57) 0.980 no . .
C(17) H(58) 0.980 no . .
C(20) H(44) 0.950 no . .
C(21) H(45) 0.950 no . .
C(22) H(46) 0.950 no . .
C(24) H(59) 0.980 no . .
C(24) H(60) 0.980 no . .
C(24) H(61) 0.980 no . .
C(25) H(62) 0.980 no . .
C(25) H(63) 0.980 no . .
C(25) H(64) 0.980 no . .
C(28) H(47) 0.950 no . .
C(29) H(48) 0.950 no . .
C(30) H(49) 0.950 no . .
C(32) H(65) 0.980 no . .
C(32) H(66) 0.980 no . .
C(32) H(67) 0.980 no . .
C(33) H(68) 0.980 no . .
C(33) H(69) 0.980 no . .
C(33) H(70) 0.980 no . .
C(36) H(50) 0.950 no . .
C(37) H(51) 0.950 no . .
C(38) H(52) 0.950 no . .
C(40) H(71) 0.980 no . .
C(40) H(72) 0.980 no . .
C(40) H(73) 0.980 no . .
C(41) H(74) 0.980 no . .
C(41) H(75) 0.980 no . .
C(41) H(76) 0.980 no . .
C(44) H(12) 0.950 no . .
C(45) H(13) 0.950 no . .
C(46) H(14) 0.950 no . .
C(47) H(15) 0.950 no . .
C(49) H(16) 0.950 no . .
C(50) H(17) 0.950 no . .
C(51) H(18) 0.950 no . .
C(52) H(19) 0.950 no . .
C(53) H(20) 0.950 no . .
C(55) H(21) 0.950 no . .
C(56) H(22) 0.950 no . .
C(57) H(23) 0.950 no . .
C(58) H(24) 0.950 no . .
C(59) H(25) 0.950 no . .
C(61) H(26) 0.950 no . .
C(62) H(27) 0.950 no . .
C(63) H(28) 0.950 no . .
C(64) H(29) 0.950 no . .
C(65) H(30) 0.950 no . .
C(67) H(31) 0.950 no . .
C(68) H(32) 0.950 no . .
C(69) H(33) 0.950 no . .
C(70) H(34) 0.950 no . .
C(71) H(35) 0.950 no . .
C(73) H(36) 0.950 no . .
C(74) H(37) 0.950 no . .
C(75) H(38) 0.950 no . .
C(76) H(39) 0.950 no . .
C(77) H(40) 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ir(2) Ir(1) P(2) 83.80(2) yes . . .
Ir(2) Ir(1) P(3) 85.87(2) yes . . .
Ir(2) Ir(1) C(1) 177.75(11) yes . . .
Ir(2) Ir(1) C(2) 90.75(10) yes . . .
Ir(2) Ir(1) C(43) 91.69(9) yes . . .
P(2) Ir(1) P(3) 96.33(3) yes . . .
P(2) Ir(1) C(1) 94.86(11) yes . . .
P(2) Ir(1) C(2) 169.15(11) yes . . .
P(2) Ir(1) C(43) 85.87(10) yes . . .
P(3) Ir(1) C(1) 92.49(12) yes . . .
P(3) Ir(1) C(2) 92.62(11) yes . . .
P(3) Ir(1) C(43) 176.51(11) yes . . .
C(1) Ir(1) C(2) 90.87(15) yes . . .
C(1) Ir(1) C(43) 90.02(15) yes . . .
C(2) Ir(1) C(43) 84.91(15) yes . . .
Ir(1) Ir(2) P(1) 76.81(2) yes . . .
Ir(1) Ir(2) P(4) 96.61(2) yes . . .
Ir(1) Ir(2) C(3) 94.32(10) yes . . .
Ir(1) Ir(2) C(4) 165.39(12) yes . . .
P(1) Ir(2) P(4) 165.15(3) yes . . .
P(1) Ir(2) C(3) 97.41(12) yes . . .
P(1) Ir(2) C(4) 91.13(12) yes . . .
P(4) Ir(2) C(3) 96.34(12) yes . . .
P(4) Ir(2) C(4) 93.11(12) yes . . .
C(3) Ir(2) C(4) 95.41(15) yes . . .
Ir(2) P(1) C(5) 106.72(13) yes . . .
Ir(2) P(1) C(42) 115.41(13) yes . . .
Ir(2) P(1) C(48) 114.81(13) yes . . .
C(5) P(1) C(42) 102.08(17) yes . . .
C(5) P(1) C(48) 108.50(17) yes . . .
C(42) P(1) C(48) 108.34(17) yes . . .
Ir(1) P(2) C(5) 110.71(12) yes . . .
Ir(1) P(2) C(6) 116.19(13) yes . . .
Ir(1) P(2) C(54) 117.26(11) yes . . .
C(5) P(2) C(6) 105.35(16) yes . . .
C(5) P(2) C(54) 101.99(18) yes . . .
C(6) P(2) C(54) 103.77(18) yes . . .
Ir(1) P(3) C(8) 117.86(14) yes . . .
Ir(1) P(3) C(9) 114.21(14) yes . . .
Ir(1) P(3) C(60) 113.69(12) yes . . .
C(8) P(3) C(9) 103.62(17) yes . . .
C(8) P(3) C(60) 103.53(18) yes . . .
C(9) P(3) C(60) 102.08(18) yes . . .
Ir(2) P(4) C(9) 111.67(13) yes . . .
Ir(2) P(4) C(66) 115.70(14) yes . . .
Ir(2) P(4) C(72) 117.44(14) yes . . .
C(9) P(4) C(66) 104.74(18) yes . . .
C(9) P(4) C(72) 104.18(18) yes . . .
C(66) P(4) C(72) 101.61(17) yes . . .
F(1) P(5) F(2) 178.4(2) yes . . .
F(1) P(5) F(3) 89.5(2) yes . . .
F(1) P(5) F(4) 89.7(2) yes . . .
F(1) P(5) F(5) 89.13(19) yes . . .
F(1) P(5) F(6) 90.1(2) yes . . .
F(2) P(5) F(3) 91.2(2) yes . . .
F(2) P(5) F(4) 89.6(2) yes . . .
F(2) P(5) F(5) 89.47(18) yes . . .
F(2) P(5) F(6) 91.3(2) yes . . .
F(3) P(5) F(4) 178.3(2) yes . . .
F(3) P(5) F(5) 88.71(18) yes . . .
F(3) P(5) F(6) 91.5(2) yes . . .
F(4) P(5) F(5) 89.86(18) yes . . .
F(4) P(5) F(6) 89.89(19) yes . . .
F(5) P(5) F(6) 179.2(2) yes . . .
F(7) P(6) F(8) 178.3(2) yes . . .
F(7) P(6) F(9) 90.2(2) yes . . .
F(7) P(6) F(10) 89.6(2) yes . . .
F(7) P(6) F(11) 91.7(2) yes . . .
F(7) P(6) F(12) 89.18(19) yes . . .
F(8) P(6) F(9) 90.5(2) yes . . .
F(8) P(6) F(10) 89.7(2) yes . . .
F(8) P(6) F(11) 89.9(2) yes . . .
F(8) P(6) F(12) 89.3(2) yes . . .
F(9) P(6) F(10) 179.0(2) yes . . .
F(9) P(6) F(11) 90.6(2) yes . . .
F(9) P(6) F(12) 89.1(2) yes . . .
F(10) P(6) F(11) 90.4(2) yes . . .
F(10) P(6) F(12) 90.0(2) yes . . .
F(11) P(6) F(12) 179.1(2) yes . . .
C(1) N(1) C(10) 168.9(4) yes . . .
C(2) N(2) C(18) 173.2(4) yes . . .
C(3) N(3) C(26) 174.2(4) yes . . .
C(4) N(4) C(34) 169.9(4) yes . . .
Ir(1) C(1) N(1) 175.4(3) yes . . .
Ir(1) C(2) N(2) 172.2(3) yes . . .
Ir(2) C(3) N(3) 175.3(3) yes . . .
Ir(2) C(4) N(4) 173.2(3) yes . . .
P(1) C(5) P(2) 106.43(18) yes . . .
P(2) C(6) C(7) 113.5(2) yes . . .
C(6) C(7) C(8) 113.3(3) yes . . .
P(3) C(8) C(7) 116.5(2) yes . . .
P(3) C(9) P(4) 111.1(2) yes . . .
N(1) C(10) C(11) 119.1(3) yes . . .
N(1) C(10) C(15) 116.7(3) yes . . .
C(11) C(10) C(15) 124.2(3) yes . . .
C(10) C(11) C(12) 116.5(4) yes . . .
C(10) C(11) C(16) 121.8(4) yes . . .
C(12) C(11) C(16) 121.6(4) yes . . .
C(11) C(12) C(13) 120.7(5) yes . . .
C(12) C(13) C(14) 121.1(4) yes . . .
C(13) C(14) C(15) 120.2(4) yes . . .
C(10) C(15) C(14) 117.3(4) yes . . .
C(10) C(15) C(17) 121.5(3) yes . . .
C(14) C(15) C(17) 121.2(4) yes . . .
N(2) C(18) C(19) 119.3(3) yes . . .
N(2) C(18) C(23) 118.1(3) yes . . .
C(19) C(18) C(23) 122.7(3) yes . . .
C(18) C(19) C(20) 116.8(4) yes . . .
C(18) C(19) C(24) 120.8(3) yes . . .
C(20) C(19) C(24) 122.4(4) yes . . .
C(19) C(20) C(21) 122.3(4) yes . . .
C(20) C(21) C(22) 120.1(4) yes . . .
C(21) C(22) C(23) 120.6(4) yes . . .
C(18) C(23) C(22) 117.5(4) yes . . .
C(18) C(23) C(25) 122.2(3) yes . . .
C(22) C(23) C(25) 120.3(4) yes . . .
N(3) C(26) C(27) 118.1(4) yes . . .
N(3) C(26) C(31) 118.2(4) yes . . .
C(27) C(26) C(31) 123.7(4) yes . . .
C(26) C(27) C(28) 117.4(5) yes . . .
C(26) C(27) C(32) 121.1(4) yes . . .
C(28) C(27) C(32) 121.6(4) yes . . .
C(27) C(28) C(29) 120.8(5) yes . . .
C(28) C(29) C(30) 120.8(5) yes . . .
C(29) C(30) C(31) 120.9(6) yes . . .
C(26) C(31) C(30) 116.4(5) yes . . .
C(26) C(31) C(33) 121.9(4) yes . . .
C(30) C(31) C(33) 121.7(5) yes . . .
N(4) C(34) C(35) 118.8(3) yes . . .
N(4) C(34) C(39) 117.5(4) yes . . .
C(35) C(34) C(39) 123.6(3) yes . . .
C(34) C(35) C(36) 117.1(4) yes . . .
C(34) C(35) C(40) 121.1(4) yes . . .
C(36) C(35) C(40) 121.8(5) yes . . .
C(35) C(36) C(37) 120.8(5) yes . . .
C(36) C(37) C(38) 120.7(5) yes . . .
C(37) C(38) C(39) 121.3(4) yes . . .
C(34) C(39) C(38) 116.4(4) yes . . .
C(34) C(39) C(41) 120.8(3) yes . . .
C(38) C(39) C(41) 122.7(4) yes . . .
P(1) C(42) C(43) 112.8(2) yes . . .
P(1) C(42) C(47) 123.9(2) yes . . .
C(43) C(42) C(47) 123.0(3) yes . . .
Ir(1) C(43) C(42) 121.8(2) yes . . .
Ir(1) C(43) C(44) 122.3(2) yes . . .
C(42) C(43) C(44) 115.9(3) yes . . .
C(43) C(44) C(45) 121.6(3) yes . . .
C(44) C(45) C(46) 120.8(3) yes . . .
C(45) C(46) C(47) 119.3(4) yes . . .
C(42) C(47) C(46) 119.4(3) yes . . .
P(1) C(48) C(49) 118.1(2) yes . . .
P(1) C(48) C(53) 122.0(3) yes . . .
C(49) C(48) C(53) 119.4(3) yes . . .
C(48) C(49) C(50) 120.7(3) yes . . .
C(49) C(50) C(51) 119.4(4) yes . . .
C(50) C(51) C(52) 120.4(4) yes . . .
C(51) C(52) C(53) 120.5(3) yes . . .
C(48) C(53) C(52) 119.6(4) yes . . .
P(2) C(54) C(55) 119.8(3) yes . . .
P(2) C(54) C(59) 121.8(3) yes . . .
C(55) C(54) C(59) 118.4(3) yes . . .
C(54) C(55) C(56) 120.7(4) yes . . .
C(55) C(56) C(57) 120.4(4) yes . . .
C(56) C(57) C(58) 119.7(4) yes . . .
C(57) C(58) C(59) 120.1(4) yes . . .
C(54) C(59) C(58) 120.7(4) yes . . .
P(3) C(60) C(61) 118.2(3) yes . . .
P(3) C(60) C(65) 122.9(3) yes . . .
C(61) C(60) C(65) 118.8(3) yes . . .
C(60) C(61) C(62) 120.7(4) yes . . .
C(61) C(62) C(63) 119.8(3) yes . . .
C(62) C(63) C(64) 120.0(3) yes . . .
C(63) C(64) C(65) 120.1(4) yes . . .
C(60) C(65) C(64) 120.5(3) yes . . .
P(4) C(66) C(67) 122.1(3) yes . . .
P(4) C(66) C(71) 119.2(3) yes . . .
C(67) C(66) C(71) 118.8(3) yes . . .
C(66) C(67) C(68) 120.3(4) yes . . .
C(67) C(68) C(69) 120.6(4) yes . . .
C(68) C(69) C(70) 119.5(4) yes . . .
C(69) C(70) C(71) 121.1(4) yes . . .
C(66) C(71) C(70) 119.7(4) yes . . .
P(4) C(72) C(73) 121.5(3) yes . . .
P(4) C(72) C(77) 119.5(3) yes . . .
C(73) C(72) C(77) 119.0(4) yes . . .
C(72) C(73) C(74) 119.6(4) yes . . .
C(73) C(74) C(75) 120.9(4) yes . . .
C(74) C(75) C(76) 120.1(4) yes . . .
C(75) C(76) C(77) 119.4(4) yes . . .
C(72) C(77) C(76) 120.9(4) yes . . .
Cl(1) C(78) Cl(2) 114.0(8) yes . . .
Cl(3) C(79) Cl(4) 102.5(16) yes . . .
Cl(5) C(80) Cl(6) 96.9(9) yes . . .
Ir(1) Ir(2) H(1) 77.4(14) no . . .
P(1) Ir(2) H(1) 83.5(18) no . . .
P(4) Ir(2) H(1) 82.1(18) no . . .
C(3) Ir(2) H(1) 171.2(15) no . . .
C(4) Ir(2) H(1) 93.3(15) no . . .
P(1) C(5) H(2) 110.4 no . . .
P(1) C(5) H(3) 110.4 no . . .
P(2) C(5) H(2) 110.4 no . . .
P(2) C(5) H(3) 110.4 no . . .
H(2) C(5) H(3) 108.6 no . . .
P(2) C(6) H(4) 108.9 no . . .
P(2) C(6) H(5) 108.9 no . . .
C(7) C(6) H(4) 108.9 no . . .
C(7) C(6) H(5) 108.9 no . . .
H(4) C(6) H(5) 107.7 no . . .
C(6) C(7) H(6) 108.9 no . . .
C(6) C(7) H(7) 108.9 no . . .
C(8) C(7) H(6) 108.9 no . . .
C(8) C(7) H(7) 108.9 no . . .
H(6) C(7) H(7) 107.7 no . . .
P(3) C(8) H(8) 108.2 no . . .
P(3) C(8) H(9) 108.2 no . . .
C(7) C(8) H(8) 108.2 no . . .
C(7) C(8) H(9) 108.2 no . . .
H(8) C(8) H(9) 107.3 no . . .
P(3) C(9) H(10) 109.4 no . . .
P(3) C(9) H(11) 109.4 no . . .
P(4) C(9) H(10) 109.4 no . . .
P(4) C(9) H(11) 109.4 no . . .
H(10) C(9) H(11) 108.0 no . . .
C(11) C(12) H(41) 119.7 no . . .
C(13) C(12) H(41) 119.7 no . . .
C(12) C(13) H(42) 119.5 no . . .
C(14) C(13) H(42) 119.5 no . . .
C(13) C(14) H(43) 119.9 no . . .
C(15) C(14) H(43) 119.9 no . . .
C(11) C(16) H(53) 109.5 no . . .
C(11) C(16) H(54) 109.5 no . . .
C(11) C(16) H(55) 109.5 no . . .
H(53) C(16) H(54) 109.5 no . . .
H(53) C(16) H(55) 109.5 no . . .
H(54) C(16) H(55) 109.5 no . . .
C(15) C(17) H(56) 109.5 no . . .
C(15) C(17) H(57) 109.5 no . . .
C(15) C(17) H(58) 109.5 no . . .
H(56) C(17) H(57) 109.5 no . . .
H(56) C(17) H(58) 109.5 no . . .
H(57) C(17) H(58) 109.5 no . . .
C(19) C(20) H(44) 118.9 no . . .
C(21) C(20) H(44) 118.9 no . . .
C(20) C(21) H(45) 120.0 no . . .
C(22) C(21) H(45) 120.0 no . . .
C(21) C(22) H(46) 119.7 no . . .
C(23) C(22) H(46) 119.7 no . . .
C(19) C(24) H(59) 109.5 no . . .
C(19) C(24) H(60) 109.5 no . . .
C(19) C(24) H(61) 109.5 no . . .
H(59) C(24) H(60) 109.5 no . . .
H(59) C(24) H(61) 109.5 no . . .
H(60) C(24) H(61) 109.5 no . . .
C(23) C(25) H(62) 109.5 no . . .
C(23) C(25) H(63) 109.5 no . . .
C(23) C(25) H(64) 109.5 no . . .
H(62) C(25) H(63) 109.5 no . . .
H(62) C(25) H(64) 109.5 no . . .
H(63) C(25) H(64) 109.5 no . . .
C(27) C(28) H(47) 119.6 no . . .
C(29) C(28) H(47) 119.6 no . . .
C(28) C(29) H(48) 119.6 no . . .
C(30) C(29) H(48) 119.6 no . . .
C(29) C(30) H(49) 119.5 no . . .
C(31) C(30) H(49) 119.5 no . . .
C(27) C(32) H(65) 109.5 no . . .
C(27) C(32) H(66) 109.5 no . . .
C(27) C(32) H(67) 109.5 no . . .
H(65) C(32) H(66) 109.5 no . . .
H(65) C(32) H(67) 109.5 no . . .
H(66) C(32) H(67) 109.5 no . . .
C(31) C(33) H(68) 109.5 no . . .
C(31) C(33) H(69) 109.5 no . . .
C(31) C(33) H(70) 109.5 no . . .
H(68) C(33) H(69) 109.5 no . . .
H(68) C(33) H(70) 109.5 no . . .
H(69) C(33) H(70) 109.5 no . . .
C(35) C(36) H(50) 119.6 no . . .
C(37) C(36) H(50) 119.6 no . . .
C(36) C(37) H(51) 119.7 no . . .
C(38) C(37) H(51) 119.7 no . . .
C(37) C(38) H(52) 119.3 no . . .
C(39) C(38) H(52) 119.4 no . . .
C(35) C(40) H(71) 109.5 no . . .
C(35) C(40) H(72) 109.5 no . . .
C(35) C(40) H(73) 109.5 no . . .
H(71) C(40) H(72) 109.5 no . . .
H(71) C(40) H(73) 109.5 no . . .
H(72) C(40) H(73) 109.5 no . . .
C(39) C(41) H(74) 109.5 no . . .
C(39) C(41) H(75) 109.5 no . . .
C(39) C(41) H(76) 109.5 no . . .
H(74) C(41) H(75) 109.5 no . . .
H(74) C(41) H(76) 109.5 no . . .
H(75) C(41) H(76) 109.5 no . . .
C(43) C(44) H(12) 119.2 no . . .
C(45) C(44) H(12) 119.2 no . . .
C(44) C(45) H(13) 119.6 no . . .
C(46) C(45) H(13) 119.6 no . . .
C(45) C(46) H(14) 120.4 no . . .
C(47) C(46) H(14) 120.4 no . . .
C(42) C(47) H(15) 120.3 no . . .
C(46) C(47) H(15) 120.3 no . . .
C(48) C(49) H(16) 119.7 no . . .
C(50) C(49) H(16) 119.7 no . . .
C(49) C(50) H(17) 120.3 no . . .
C(51) C(50) H(17) 120.3 no . . .
C(50) C(51) H(18) 119.8 no . . .
C(52) C(51) H(18) 119.8 no . . .
C(51) C(52) H(19) 119.7 no . . .
C(53) C(52) H(19) 119.7 no . . .
C(48) C(53) H(20) 120.2 no . . .
C(52) C(53) H(20) 120.2 no . . .
C(54) C(55) H(21) 119.7 no . . .
C(56) C(55) H(21) 119.7 no . . .
C(55) C(56) H(22) 119.8 no . . .
C(57) C(56) H(22) 119.8 no . . .
C(56) C(57) H(23) 120.1 no . . .
C(58) C(57) H(23) 120.1 no . . .
C(57) C(58) H(24) 119.9 no . . .
C(59) C(58) H(24) 119.9 no . . .
C(54) C(59) H(25) 119.6 no . . .
C(58) C(59) H(25) 119.6 no . . .
C(60) C(61) H(26) 119.6 no . . .
C(62) C(61) H(26) 119.6 no . . .
C(61) C(62) H(27) 120.1 no . . .
C(63) C(62) H(27) 120.1 no . . .
C(62) C(63) H(28) 120.0 no . . .
C(64) C(63) H(28) 120.0 no . . .
C(63) C(64) H(29) 120.0 no . . .
C(65) C(64) H(29) 120.0 no . . .
C(60) C(65) H(30) 119.8 no . . .
C(64) C(65) H(30) 119.8 no . . .
C(66) C(67) H(31) 119.9 no . . .
C(68) C(67) H(31) 119.8 no . . .
C(67) C(68) H(32) 119.7 no . . .
C(69) C(68) H(32) 119.7 no . . .
C(68) C(69) H(33) 120.3 no . . .
C(70) C(69) H(33) 120.3 no . . .
C(69) C(70) H(34) 119.4 no . . .
C(71) C(70) H(34) 119.4 no . . .
C(66) C(71) H(35) 120.1 no . . .
C(70) C(71) H(35) 120.1 no . . .
C(72) C(73) H(36) 120.2 no . . .
C(74) C(73) H(36) 120.2 no . . .
C(73) C(74) H(37) 119.5 no . . .
C(75) C(74) H(37) 119.5 no . . .
C(74) C(75) H(38) 119.9 no . . .
C(76) C(75) H(38) 119.9 no . . .
C(75) C(76) H(39) 120.3 no . . .
C(77) C(76) H(39) 120.3 no . . .
C(72) C(77) H(40) 119.6 no . . .
C(76) C(77) H(40) 119.5 no . . .
####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1430887'
_audit_update_record             
;
2016-01-25 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C81 H84 F12 Ir2 N4 P6'
_chemical_formula_moiety         'C81 H84 F12 Ir2 N4 P6'
_chemical_formula_weight         1911.85
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                   12.1032(15)
_cell_length_b                   20.671(3)
_cell_length_c                   34.721(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.920(2)
_cell_angle_gamma                90.0000
_cell_volume                     8640.1(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16779
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.51
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3800.00
_exptl_absorpt_coefficient_mu    3.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_T_max  0.520

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

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            81487
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         3.015
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             19408
_reflns_number_gt                14343
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# 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).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.2017
_refine_ls_wR_factor_gt          0.1815
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         19408
_refine_ls_number_parameters     928
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1171P)²+0.2071P] 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         5.26
_refine_diff_density_min         -2.36
_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)
;
N N 0.0061 0.0033
;
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)
;
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)
;

#==============================================================================
# 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 0.21097(2) 0.88404(2) 0.38541(2) 0.04369(10) Uani 1 1 d . . . . .
Ir2 Ir 0.16986(2) 0.75834(2) 0.41471(2) 0.04730(10) Uani 1 1 d D . . . .
P1 P 0.00501(16) 0.78465(10) 0.37948(6) 0.0554(5) Uani 1 1 d . . . . .
P2 P 0.05127(14) 0.91203(8) 0.41419(5) 0.0433(4) Uani 1 1 d . . . . .
P3 P 0.33543(14) 0.89777(8) 0.44104(5) 0.0435(4) Uani 1 1 d . . . . .
P4 P 0.32560(15) 0.75546(8) 0.45926(6) 0.0460(4) Uani 1 1 d . . . . .
P5 P -0.21667(18) 0.82829(11) 0.50657(8) 0.0685(6) Uani 1 1 d . . . . .
P6 P -0.3386(5) 0.9562(3) 0.23183(17) 0.1473(17) Uani 1 1 d . . . . .
F1 F -0.3416(5) 0.8472(4) 0.5100(2) 0.116(2) Uani 1 1 d . . . . .
F2 F -0.1832(6) 0.8760(3) 0.54138(18) 0.0957(19) Uani 1 1 d . . . . .
F3 F -0.2042(6) 0.8882(3) 0.4779(2) 0.0965(18) Uani 1 1 d . . . . .
F4 F -0.2522(8) 0.7851(5) 0.4705(3) 0.169(5) Uani 1 1 d . . . . .
F5 F -0.2273(8) 0.7707(3) 0.5346(3) 0.141(4) Uani 1 1 d . . . . .
F6 F -0.0931(5) 0.8090(3) 0.5017(2) 0.113(2) Uani 1 1 d . . . . .
F7 F -0.3709(12) 1.0259(6) 0.2488(4) 0.199(6) Uani 1 1 d . . . . .
F8 F -0.2885(11) 0.9381(6) 0.2726(3) 0.202(5) Uani 1 1 d . . . . .
F9 F -0.4546(10) 0.9298(7) 0.2411(5) 0.219(6) Uani 1 1 d . . . . .
F10 F -0.3864(13) 0.9726(6) 0.1871(4) 0.227(7) Uani 1 1 d . . . . .
F11 F -0.2201(12) 0.9840(7) 0.2188(6) 0.241(7) Uani 1 1 d . . . . .
F12 F -0.2973(9) 0.8860(4) 0.2144(3) 0.154(4) Uani 1 1 d . . . . .
N1 N 0.2616(5) 1.0200(3) 0.35613(16) 0.0468(13) Uani 1 1 d . . . . .
N2 N 0.3838(5) 0.8297(4) 0.33233(19) 0.0617(17) Uani 1 1 d . . . . .
N3 N 0.2706(6) 0.6810(3) 0.34764(18) 0.0612(17) Uani 1 1 d . . . . .
N4 N 0.0591(6) 0.6350(3) 0.4445(2) 0.0599(16) Uani 1 1 d . . . . .
C1 C 0.2396(6) 0.9727(5) 0.3675(2) 0.0580(19) Uani 1 1 d . . . . .
C2 C 0.3244(6) 0.8471(4) 0.3548(2) 0.0515(16) Uani 1 1 d . . . . .
C3 C 0.2350(6) 0.7101(4) 0.3721(2) 0.0501(16) Uani 1 1 d . . . . .
C4 C 0.1039(6) 0.6801(4) 0.4353(2) 0.0557(18) Uani 1 1 d . . . . .
C5 C -0.0572(6) 0.8490(4) 0.4057(2) 0.0508(16) Uani 1 1 d . . . . .
H5A H -0.0792 0.8327 0.4306 0.061 Uiso 1 1 calc R U . . .
H5B H -0.1237 0.8666 0.3903 0.061 Uiso 1 1 calc R U . . .
C6 C 0.0689(6) 0.9249(3) 0.4667(2) 0.0496(16) Uani 1 1 d . . . . .
H6A H 0.0029 0.9482 0.4742 0.060 Uiso 1 1 calc R U . . .
H6B H 0.0712 0.8822 0.4796 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1710(6) 0.9622(3) 0.4817(2) 0.0490(15) Uani 1 1 d . . . . .
H7A H 0.1599 0.9803 0.5074 0.059 Uiso 1 1 calc R U . . .
H7B H 0.1805 0.9990 0.4640 0.059 Uiso 1 1 calc R U . . .
C8 C 0.2776(6) 0.9214(4) 0.4854(2) 0.0518(16) Uani 1 1 d . . . . .
H8A H 0.2627 0.8814 0.4997 0.062 Uiso 1 1 calc R U . . .
H8B H 0.3354 0.9458 0.5016 0.062 Uiso 1 1 calc R U . . .
C9 C 0.4170(6) 0.8239(3) 0.4547(2) 0.0488(15) Uani 1 1 d . . . . .
H9A H 0.4675 0.8144 0.4347 0.059 Uiso 1 1 calc R U . . .
H9B H 0.4630 0.8311 0.4796 0.059 Uiso 1 1 calc R U . . .
C10 C 0.3180(8) 1.0770(5) 0.3436(2) 0.073(3) Uani 1 1 d . . . . .
C11 C 0.2683(9) 1.1395(5) 0.3491(3) 0.081(3) Uani 1 1 d . . . . .
C12 C 0.3292(12) 1.1921(6) 0.3387(3) 0.097(4) Uani 1 1 d . . . . .
H12 H 0.3013 1.2346 0.3414 0.117 Uiso 1 1 calc R U . . .
C13 C 0.4322(14) 1.1832(8) 0.3239(4) 0.119(6) Uani 1 1 d . . . . .
C14 C 0.4765(11) 1.1225(10) 0.3189(4) 0.128(6) Uani 1 1 d . . . . .
H14 H 0.5462 1.1184 0.3088 0.153 Uiso 1 1 calc R U . . .
C15 C 0.4178(9) 1.0659(7) 0.3287(3) 0.096(4) Uani 1 1 d . . . . .
C16 C 0.1604(12) 1.1453(5) 0.3643(3) 0.096(4) Uani 1 1 d . . . . .
H16A H 0.1325 1.1021 0.3697 0.115 Uiso 1 1 calc R U . . .
H16B H 0.1686 1.1708 0.3882 0.115 Uiso 1 1 calc R U . . .
H16C H 0.1079 1.1669 0.3450 0.115 Uiso 1 1 calc R U . . .
C17 C 0.4976(17) 1.2443(9) 0.3115(5) 0.186(10) Uani 1 1 d . . . . .
H17A H 0.4563 1.2836 0.3168 0.224 Uiso 1 1 calc R U . . .
H17B H 0.5711 1.2456 0.3263 0.224 Uiso 1 1 calc R U . . .
H17C H 0.5061 1.2419 0.2838 0.224 Uiso 1 1 calc R U . . .
C18 C 0.4633(10) 1.0023(7) 0.3254(4) 0.105(4) Uani 1 1 d . . . . .
H18A H 0.5342 1.0052 0.3142 0.127 Uiso 1 1 calc R U . . .
H18B H 0.4753 0.9824 0.3511 0.127 Uiso 1 1 calc R U . . .
H18C H 0.4113 0.9757 0.3086 0.127 Uiso 1 1 calc R U . . .
C19 C 0.4514(8) 0.8053(5) 0.3057(3) 0.081(3) Uani 1 1 d . . . . .
C20 C 0.3971(9) 0.7831(5) 0.2682(3) 0.080(3) Uani 1 1 d . . . . .
C21 C 0.4677(14) 0.7607(6) 0.2426(4) 0.107(4) Uani 1 1 d . . . . .
H21 H 0.4368 0.7481 0.2175 0.129 Uiso 1 1 calc R U . . .
C22 C 0.5761(11) 0.7558(9) 0.2512(4) 0.185(6) Uani 1 1 d D . . . .
C23 C 0.6216(10) 0.7752(8) 0.2864(4) 0.185(6) Uani 1 1 d D . . . .
H23 H 0.6995 0.7703 0.2926 0.221 Uiso 1 1 calc R U . . .
C24 C 0.5619(12) 0.8014(9) 0.3132(6) 0.185(6) Uani 1 1 d D . . . .
C25 C 0.2675(13) 0.7819(10) 0.2604(6) 0.164(5) Uani 1 1 d . . . . .
H25A H 0.2350 0.8003 0.2826 0.197 Uiso 1 1 calc R U . . .
H25B H 0.2441 0.8075 0.2372 0.197 Uiso 1 1 calc R U . . .
H25C H 0.2421 0.7372 0.2563 0.197 Uiso 1 1 calc R U . . .
C26 C 0.6536(13) 0.7295(10) 0.2210(6) 0.164(5) Uani 1 1 d . . . . .
H26A H 0.7004 0.6947 0.2328 0.197 Uiso 1 1 calc R U . . .
H26B H 0.7008 0.7647 0.2132 0.197 Uiso 1 1 calc R U . . .
H26C H 0.6079 0.7128 0.1982 0.197 Uiso 1 1 calc R U . . .
C27 C 0.6199(13) 0.8376(9) 0.3461(6) 0.164(5) Uani 1 1 d . . . . .
H27A H 0.5947 0.8221 0.3704 0.197 Uiso 1 1 calc R U . . .
H27B H 0.6033 0.8838 0.3431 0.197 Uiso 1 1 calc R U . . .
H27C H 0.7002 0.8308 0.3467 0.197 Uiso 1 1 calc R U . . .
C28 C 0.3225(7) 0.6482(4) 0.3193(2) 0.0570(18) Uani 1 1 d . . . . .
C29 C 0.2609(11) 0.6209(9) 0.2876(3) 0.125(6) Uani 1 1 d . . . . .
C30 C 0.3222(12) 0.5961(8) 0.2592(3) 0.118(5) Uani 1 1 d . . . . .
H30 H 0.2819 0.5811 0.2360 0.141 Uiso 1 1 calc R U . . .
C31 C 0.4293(10) 0.5916(5) 0.2617(3) 0.081(3) Uani 1 1 d . . . . .
C32 C 0.4827(10) 0.6079(7) 0.2956(3) 0.101(4) Uani 1 1 d . . . . .
H32 H 0.5589 0.5964 0.3002 0.121 Uiso 1 1 calc R U . . .
C33 C 0.4349(8) 0.6411(6) 0.3252(2) 0.090(4) Uani 1 1 d . . . . .
C34 C 0.1409(14) 0.6193(10) 0.2833(4) 0.149(7) Uani 1 1 d . . . . .
H34A H 0.1146 0.5979 0.2589 0.179 Uiso 1 1 calc R U . . .
H34B H 0.1148 0.5952 0.3049 0.179 Uiso 1 1 calc R U . . .
H34C H 0.1120 0.6635 0.2832 0.179 Uiso 1 1 calc R U . . .
C35 C 0.4957(11) 0.5664(6) 0.2313(4) 0.100(4) Uani 1 1 d . . . . .
H35A H 0.5748 0.5683 0.2406 0.120 Uiso 1 1 calc R U . . .
H35B H 0.4745 0.5214 0.2253 0.120 Uiso 1 1 calc R U . . .
H35C H 0.4815 0.5928 0.2079 0.120 Uiso 1 1 calc R U . . .
C36 C 0.4993(11) 0.6675(11) 0.3623(4) 0.170(9) Uani 1 1 d . . . . .
H36A H 0.5787 0.6584 0.3619 0.204 Uiso 1 1 calc R U . . .
H36B H 0.4880 0.7143 0.3638 0.204 Uiso 1 1 calc R U . . .
H36C H 0.4724 0.6465 0.3849 0.204 Uiso 1 1 calc R U . . .
C37 C -0.0106(6) 0.5818(3) 0.4506(3) 0.062(2) Uani 1 1 d . . . . .
C38 C -0.0069(7) 0.5291(4) 0.4256(3) 0.070(2) Uani 1 1 d . . . . .
C39 C -0.0817(7) 0.4788(4) 0.4299(3) 0.071(2) Uani 1 1 d . . . . .
H39 H -0.0848 0.4434 0.4124 0.085 Uiso 1 1 calc R U . . .
C40 C -0.1518(7) 0.4793(4) 0.4592(3) 0.071(2) Uani 1 1 d . . . . .
C41 C -0.1473(6) 0.5317(4) 0.4861(3) 0.060(2) Uani 1 1 d . . . . .
H41 H -0.1925 0.5313 0.5069 0.072 Uiso 1 1 calc R U . . .
C42 C -0.0754(6) 0.5838(3) 0.4815(3) 0.058(2) Uani 1 1 d . . . . .
C43 C 0.0693(9) 0.5273(5) 0.3946(4) 0.091(3) Uani 1 1 d . . . . .
H43A H 0.0594 0.4865 0.3803 0.109 Uiso 1 1 calc R U . . .
H43B H 0.0523 0.5636 0.3767 0.109 Uiso 1 1 calc R U . . .
H43C H 0.1463 0.5308 0.4062 0.109 Uiso 1 1 calc R U . . .
C44 C -0.2315(8) 0.4234(4) 0.4635(4) 0.084(3) Uani 1 1 d . . . . .
H44A H -0.2742 0.4318 0.4855 0.101 Uiso 1 1 calc R U . . .
H44B H -0.2824 0.4193 0.4398 0.101 Uiso 1 1 calc R U . . .
H44C H -0.1891 0.3833 0.4680 0.101 Uiso 1 1 calc R U . . .
C45 C -0.0753(7) 0.6403(4) 0.5079(3) 0.070(2) Uani 1 1 d . . . . .
H45A H -0.1261 0.6320 0.5276 0.084 Uiso 1 1 calc R U . . .
H45B H -0.0001 0.6472 0.5206 0.084 Uiso 1 1 calc R U . . .
H45C H -0.0997 0.6789 0.4930 0.084 Uiso 1 1 calc R U . . .
C46 C 0.0158(7) 0.8218(4) 0.3337(2) 0.063(2) Uani 1 1 d . . . . .
C47 C 0.1028(6) 0.8674(4) 0.3340(2) 0.0525(17) Uani 1 1 d . . . . .
C48 C 0.1120(7) 0.9010(5) 0.2991(2) 0.063(2) Uani 1 1 d . . . . .
H48 H 0.1706 0.9312 0.2975 0.076 Uiso 1 1 calc R U . . .
C49 C 0.0355(9) 0.8901(6) 0.2667(3) 0.082(3) Uani 1 1 d . . . . .
H49 H 0.0459 0.9115 0.2432 0.098 Uiso 1 1 calc R U . . .
C50 C -0.0521(9) 0.8504(6) 0.2677(3) 0.086(3) Uani 1 1 d . . . . .
H50 H -0.1072 0.8468 0.2462 0.103 Uiso 1 1 calc R U . . .
C51 C -0.0591(8) 0.8151(5) 0.3011(3) 0.076(3) Uani 1 1 d . . . . .
H51 H -0.1180 0.7849 0.3017 0.091 Uiso 1 1 calc R U . . .
C52 C -0.0928(7) 0.7181(4) 0.3725(3) 0.068(2) Uani 1 1 d . . . . .
C53 C -0.1657(7) 0.7024(5) 0.3979(3) 0.079(3) Uani 1 1 d . . . . .
H53 H -0.1757 0.7296 0.4194 0.095 Uiso 1 1 calc R U . . .
C54 C -0.2260(8) 0.6450(5) 0.3918(4) 0.090(3) Uani 1 1 d . . . . .
H54 H -0.2797 0.6344 0.4090 0.107 Uiso 1 1 calc R U . . .
C55 C -0.2115(9) 0.6056(5) 0.3636(5) 0.105(5) Uani 1 1 d . . . . .
H55 H -0.2514 0.5660 0.3615 0.126 Uiso 1 1 calc R U . . .
C56 C -0.1435(11) 0.6194(7) 0.3383(5) 0.110(5) Uani 1 1 d . . . . .
H56 H -0.1367 0.5900 0.3176 0.132 Uiso 1 1 calc R U . . .
C57 C -0.0793(9) 0.6764(5) 0.3402(4) 0.099(4) Uani 1 1 d . . . . .
H57 H -0.0302 0.6866 0.3214 0.119 Uiso 1 1 calc R U . . .
C58 C -0.0253(6) 0.9846(3) 0.3955(2) 0.0498(16) Uani 1 1 d . . . . .
C59 C -0.0281(7) 1.0397(4) 0.4173(3) 0.065(2) Uani 1 1 d . . . . .
H59 H 0.0137 1.0414 0.4420 0.078 Uiso 1 1 calc R U . . .
C60 C -0.0911(8) 1.0934(4) 0.4040(3) 0.071(2) Uani 1 1 d . . . . .
H60 H -0.0925 1.1313 0.4194 0.085 Uiso 1 1 calc R U . . .
C61 C -0.1510(8) 1.0902(5) 0.3682(3) 0.078(3) Uani 1 1 d . . . . .
H61 H -0.1939 1.1265 0.3589 0.093 Uiso 1 1 calc R U . . .
C62 C -0.1501(7) 1.0343(4) 0.3451(3) 0.069(2) Uani 1 1 d . . . . .
H62 H -0.1934 1.0324 0.3206 0.083 Uiso 1 1 calc R U . . .
C63 C -0.0853(7) 0.9822(4) 0.3584(2) 0.064(2) Uani 1 1 d . . . . .
H63 H -0.0812 0.9449 0.3426 0.077 Uiso 1 1 calc R U . . .
C64 C 0.4438(6) 0.9585(4) 0.43646(19) 0.0480(15) Uani 1 1 d . . . . .
C65 C 0.5517(6) 0.9425(4) 0.4295(2) 0.0549(17) Uani 1 1 d . . . . .
H65 H 0.5744 0.8984 0.4299 0.066 Uiso 1 1 calc R U . . .
C66 C 0.6256(7) 0.9905(5) 0.4222(2) 0.064(2) Uani 1 1 d . . . . .
H66 H 0.6997 0.9795 0.4181 0.076 Uiso 1 1 calc R U . . .
C67 C 0.5926(6) 1.0552(4) 0.4207(2) 0.0540(17) Uani 1 1 d . . . . .
H67 H 0.6421 1.0877 0.4135 0.065 Uiso 1 1 calc R U . . .
C68 C 0.4894(7) 1.0716(4) 0.4295(2) 0.0589(19) Uani 1 1 d . . . . .
H68 H 0.4691 1.1160 0.4301 0.071 Uiso 1 1 calc R U . . .
C69 C 0.4126(6) 1.0245(3) 0.4379(2) 0.0545(17) Uani 1 1 d . . . . .
H69 H 0.3410 1.0365 0.4443 0.065 Uiso 1 1 calc R U . . .
C70 C 0.4186(6) 0.6846(4) 0.4589(2) 0.0569(18) Uani 1 1 d . . . . .
C71 C 0.3712(8) 0.6249(4) 0.4494(4) 0.088(3) Uani 1 1 d . . . . .
H71 H 0.2943 0.6218 0.4408 0.106 Uiso 1 1 calc R U . . .
C72 C 0.4366(9) 0.5700(5) 0.4523(5) 0.108(5) Uani 1 1 d . . . . .
H72 H 0.4030 0.5289 0.4473 0.130 Uiso 1 1 calc R U . . .
C73 C 0.5479(9) 0.5736(5) 0.4621(4) 0.094(4) Uani 1 1 d . . . . .
H73 H 0.5927 0.5359 0.4616 0.113 Uiso 1 1 calc R U . . .
C74 C 0.5956(8) 0.6324(6) 0.4728(3) 0.092(4) Uani 1 1 d . . . . .
H74 H 0.6722 0.6347 0.4821 0.111 Uiso 1 1 calc R U . . .
C75 C 0.5300(7) 0.6895(4) 0.4701(3) 0.079(3) Uani 1 1 d . . . . .
H75 H 0.5631 0.7305 0.4759 0.095 Uiso 1 1 calc R U . . .
C76 C 0.3001(6) 0.7569(3) 0.5109(2) 0.0488(16) Uani 1 1 d . . . . .
C77 C 0.1933(6) 0.7518(3) 0.5222(2) 0.0528(17) Uani 1 1 d . . . . .
H77 H 0.1314 0.7504 0.5030 0.063 Uiso 1 1 calc R U . . .
C78 C 0.1761(9) 0.7486(4) 0.5602(3) 0.065(2) Uani 1 1 d . . . . .
H78 H 0.1027 0.7439 0.5673 0.078 Uiso 1 1 calc R U . . .
C79 C 0.2648(10) 0.7522(4) 0.5888(3) 0.073(3) Uani 1 1 d . . . . .
H79 H 0.2521 0.7512 0.6153 0.088 Uiso 1 1 calc R U . . .
C80 C 0.3717(10) 0.7573(5) 0.5784(3) 0.078(3) Uani 1 1 d . . . . .
H80 H 0.4326 0.7600 0.5979 0.094 Uiso 1 1 calc R U . . .
C81 C 0.3902(9) 0.7584(4) 0.5397(3) 0.068(2) Uani 1 1 d . . . . .
H81 H 0.4639 0.7602 0.5326 0.081 Uiso 1 1 calc R U . . .
H1 H 0.135(6) 0.801(3) 0.4485(15) 0.05(2) Uiso 1 1 d D . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# 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 C2 1.973(7) . ?
Ir1 C1 1.976(9) . ?
Ir1 C47 2.130(7) . ?
Ir1 P2 2.3384(17) . ?
Ir1 P3 2.3410(18) . ?
Ir1 Ir2 2.8526(5) . ?
Ir2 C4 1.971(9) . ?
Ir2 C3 2.010(7) . ?
Ir2 P1 2.2955(19) . ?
Ir2 P4 2.3124(19) . ?
Ir2 H1 1.56(2) . ?
P1 C46 1.784(9) . ?
P1 C52 1.814(9) . ?
P1 C5 1.819(7) . ?
P2 C6 1.833(8) . ?
P2 C58 1.845(7) . ?
P2 C5 1.851(7) . ?
P3 C8 1.822(8) . ?
P3 C64 1.834(7) . ?
P3 C9 1.854(7) . ?
P4 C9 1.813(7) . ?
P4 C70 1.848(7) . ?
P4 C76 1.850(8) . ?
P5 F5 1.551(7) . ?
P5 F4 1.562(7) . ?
P5 F6 1.574(6) . ?
P5 F1 1.578(6) . ?
P5 F2 1.580(6) . ?
P5 F3 1.606(7) . ?
P6 F8 1.528(11) . ?
P6 F9 1.570(13) . ?
P6 F7 1.619(13) . ?
P6 F10 1.635(12) . ?
P6 F11 1.651(15) . ?
P6 F12 1.669(11) . ?
N1 C1 1.099(10) . ?
N1 C10 1.451(10) . ?
N2 C2 1.172(9) . ?
N2 C19 1.392(10) . ?
N3 C3 1.160(9) . ?
N3 C28 1.396(9) . ?
N4 C4 1.140(10) . ?
N4 C37 1.414(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.502(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.536(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.380(16) . ?
C10 C11 1.448(16) . ?
C11 C12 1.382(13) . ?
C11 C16 1.462(16) . ?
C12 C13 1.41(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.38(2) . ?
C13 C17 1.575(15) . ?
C14 C15 1.427(17) . ?
C14 H14 0.9500 . ?
C15 C18 1.435(19) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.338(18) . ?
C19 C20 1.469(15) . ?
C20 C21 1.375(14) . ?
C20 C25 1.565(18) . ?
C21 C22 1.318(19) . ?
C21 H21 0.9500 . ?
C22 C23 1.3499(10) . ?
C22 C26 1.573(19) . ?
C23 C24 1.3504(10) . ?
C23 H23 0.9500 . ?
C24 C27 1.48(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.364(12) . ?
C28 C29 1.384(14) . ?
C29 C30 1.391(16) . ?
C29 C34 1.444(19) . ?
C30 C31 1.293(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.325(15) . ?
C31 C35 1.487(14) . ?
C32 C33 1.408(13) . ?
C32 H32 0.9500 . ?
C33 C36 1.537(16) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.395(12) . ?
C37 C42 1.396(13) . ?
C38 C39 1.396(12) . ?
C38 C43 1.490(14) . ?
C39 C40 1.389(14) . ?
C39 H39 0.9500 . ?
C40 C41 1.428(12) . ?
C40 C44 1.522(12) . ?
C41 C42 1.404(11) . ?
C41 H41 0.9500 . ?
C42 C45 1.483(12) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C51 1.381(12) . ?
C46 C47 1.413(12) . ?
C47 C48 1.410(12) . ?
C48 C49 1.398(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.344(16) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(15) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.351(14) . ?
C52 C57 1.437(13) . ?
C53 C54 1.397(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.300(18) . ?
C54 H54 0.9500 . ?
C55 C56 1.30(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.409(18) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.370(11) . ?
C58 C63 1.414(12) . ?
C59 C60 1.399(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.374(15) . ?
C60 H60 0.9500 . ?
C61 C62 1.407(14) . ?
C61 H61 0.9500 . ?
C62 C63 1.384(11) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.393(10) . ?
C64 C69 1.419(10) . ?
C65 C66 1.377(11) . ?
C65 H65 0.9500 . ?
C66 C67 1.395(12) . ?
C66 H66 0.9500 . ?
C67 C68 1.360(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.397(10) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C75 1.369(11) . ?
C70 C71 1.386(13) . ?
C71 C72 1.383(12) . ?
C71 H71 0.9500 . ?
C72 C73 1.357(16) . ?
C72 H72 0.9500 . ?
C73 C74 1.381(16) . ?
C73 H73 0.9500 . ?
C74 C75 1.420(11) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C77 1.394(10) . ?
C76 C81 1.402(12) . ?
C77 C78 1.358(11) . ?
C77 H77 0.9500 . ?
C78 C79 1.386(15) . ?
C78 H78 0.9500 . ?
C79 C80 1.382(15) . ?
C79 H79 0.9500 . ?
C80 C81 1.387(13) . ?
C80 H80 0.9500 . ?
C81 H81 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
C2 Ir1 C1 92.0(3) . . ?
C2 Ir1 C47 83.6(3) . . ?
C1 Ir1 C47 89.9(3) . . ?
C2 Ir1 P2 167.7(2) . . ?
C1 Ir1 P2 94.8(2) . . ?
C47 Ir1 P2 86.26(19) . . ?
C2 Ir1 P3 93.8(2) . . ?
C1 Ir1 P3 91.6(2) . . ?
C47 Ir1 P3 177.03(19) . . ?
P2 Ir1 P3 96.16(6) . . ?
C2 Ir1 Ir2 89.8(2) . . ?
C1 Ir1 Ir2 177.4(2) . . ?
C47 Ir1 Ir2 92.2(2) . . ?
P2 Ir1 Ir2 83.73(4) . . ?
P3 Ir1 Ir2 86.41(4) . . ?
C4 Ir2 C3 93.7(3) . . ?
C4 Ir2 P1 91.5(2) . . ?
C3 Ir2 P1 96.4(2) . . ?
C4 Ir2 P4 94.0(2) . . ?
C3 Ir2 P4 97.2(2) . . ?
P1 Ir2 P4 165.07(7) . . ?
C4 Ir2 Ir1 165.7(2) . . ?
C3 Ir2 Ir1 95.4(2) . . ?
P1 Ir2 Ir1 76.60(6) . . ?
P4 Ir2 Ir1 95.84(5) . . ?
C4 Ir2 H1 92(3) . . ?
C3 Ir2 H1 172(3) . . ?
P1 Ir2 H1 89(3) . . ?
P4 Ir2 H1 77(3) . . ?
Ir1 Ir2 H1 80(3) . . ?
C46 P1 C52 108.3(5) . . ?
C46 P1 C5 101.8(4) . . ?
C52 P1 C5 108.9(4) . . ?
C46 P1 Ir2 115.9(3) . . ?
C52 P1 Ir2 114.3(3) . . ?
C5 P1 Ir2 106.7(2) . . ?
C6 P2 C58 103.5(3) . . ?
C6 P2 C5 105.5(3) . . ?
C58 P2 C5 101.2(3) . . ?
C6 P2 Ir1 116.4(2) . . ?
C58 P2 Ir1 117.3(2) . . ?
C5 P2 Ir1 111.2(2) . . ?
C8 P3 C64 103.3(3) . . ?
C8 P3 C9 104.3(3) . . ?
C64 P3 C9 102.7(3) . . ?
C8 P3 Ir1 117.3(2) . . ?
C64 P3 Ir1 114.6(2) . . ?
C9 P3 Ir1 113.0(2) . . ?
C9 P4 C70 103.9(4) . . ?
C9 P4 C76 103.7(3) . . ?
C70 P4 C76 100.5(3) . . ?
C9 P4 Ir2 112.6(2) . . ?
C70 P4 Ir2 118.1(3) . . ?
C76 P4 Ir2 116.2(2) . . ?
F5 P5 F4 91.7(6) . . ?
F5 P5 F6 90.8(4) . . ?
F4 P5 F6 87.4(5) . . ?
F5 P5 F1 90.1(5) . . ?
F4 P5 F1 90.9(5) . . ?
F6 P5 F1 178.1(5) . . ?
F5 P5 F2 91.7(5) . . ?
F4 P5 F2 176.3(6) . . ?
F6 P5 F2 94.0(4) . . ?
F1 P5 F2 87.7(4) . . ?
F5 P5 F3 179.2(6) . . ?
F4 P5 F3 88.8(5) . . ?
F6 P5 F3 88.7(4) . . ?
F1 P5 F3 90.5(4) . . ?
F2 P5 F3 87.7(4) . . ?
F8 P6 F9 90.1(9) . . ?
F8 P6 F7 88.3(7) . . ?
F9 P6 F7 88.9(8) . . ?
F8 P6 F10 176.3(9) . . ?
F9 P6 F10 91.8(9) . . ?
F7 P6 F10 94.9(7) . . ?
F8 P6 F11 93.8(9) . . ?
F9 P6 F11 176.0(10) . . ?
F7 P6 F11 92.3(8) . . ?
F10 P6 F11 84.3(8) . . ?
F8 P6 F12 91.0(6) . . ?
F9 P6 F12 94.6(8) . . ?
F7 P6 F12 176.5(8) . . ?
F10 P6 F12 85.7(7) . . ?
F11 P6 F12 84.4(7) . . ?
C1 N1 C10 166.1(8) . . ?
C2 N2 C19 176.6(9) . . ?
C3 N3 C28 175.1(8) . . ?
C4 N4 C37 169.9(8) . . ?
N1 C1 Ir1 174.6(7) . . ?
N2 C2 Ir1 170.5(7) . . ?
N3 C3 Ir2 178.3(7) . . ?
N4 C4 Ir2 174.1(7) . . ?
P1 C5 P2 105.7(4) . . ?
P1 C5 H5A 110.6 . . ?
P2 C5 H5A 110.6 . . ?
P1 C5 H5B 110.6 . . ?
P2 C5 H5B 110.6 . . ?
H5A C5 H5B 108.7 . . ?
C7 C6 P2 115.2(5) . . ?
C7 C6 H6A 108.5 . . ?
P2 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
P2 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C6 C7 C8 113.6(6) . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 P3 118.0(5) . . ?
C7 C8 H8A 107.8 . . ?
P3 C8 H8A 107.8 . . ?
C7 C8 H8B 107.8 . . ?
P3 C8 H8B 107.8 . . ?
H8A C8 H8B 107.1 . . ?
P4 C9 P3 110.6(4) . . ?
P4 C9 H9A 109.5 . . ?
P3 C9 H9A 109.5 . . ?
P4 C9 H9B 109.5 . . ?
P3 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C15 C10 C11 126.1(9) . . ?
C15 C10 N1 115.8(10) . . ?
C11 C10 N1 118.0(9) . . ?
C12 C11 C10 115.2(11) . . ?
C12 C11 C16 123.4(12) . . ?
C10 C11 C16 121.3(9) . . ?
C11 C12 C13 120.6(13) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 122.3(10) . . ?
C14 C13 C17 118.8(17) . . ?
C12 C13 C17 118.9(16) . . ?
C13 C14 C15 120.3(14) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 115.4(14) . . ?
C10 C15 C18 122.6(10) . . ?
C14 C15 C18 121.8(13) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 N2 122.4(11) . . ?
C24 C19 C20 120.1(9) . . ?
N2 C19 C20 117.5(8) . . ?
C21 C20 C19 115.2(11) . . ?
C21 C20 C25 124.1(12) . . ?
C19 C20 C25 120.5(9) . . ?
C22 C21 C20 123.4(13) . . ?
C22 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
C21 C22 C23 119.0(12) . . ?
C21 C22 C26 121.6(12) . . ?
C23 C22 C26 119.4(12) . . ?
C22 C23 C24 123.2(14) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C19 C24 C23 119.0(15) . . ?
C19 C24 C27 120.4(10) . . ?
C23 C24 C27 119.3(13) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 121.5(9) . . ?
C33 C28 N3 117.5(7) . . ?
C29 C28 N3 120.9(8) . . ?
C28 C29 C30 115.5(12) . . ?
C28 C29 C34 123.0(11) . . ?
C30 C29 C34 121.5(12) . . ?
C31 C30 C29 125.7(12) . . ?
C31 C30 H30 117.1 . . ?
C29 C30 H30 117.1 . . ?
C30 C31 C32 115.8(10) . . ?
C30 C31 C35 126.1(11) . . ?
C32 C31 C35 118.0(11) . . ?
C31 C32 C33 124.9(10) . . ?
C31 C32 H32 117.6 . . ?
C33 C32 H32 117.6 . . ?
C28 C33 C32 115.0(9) . . ?
C28 C33 C36 119.9(8) . . ?
C32 C33 C36 125.1(10) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 123.9(7) . . ?
C38 C37 N4 117.2(8) . . ?
C42 C37 N4 118.8(7) . . ?
C37 C38 C39 116.9(9) . . ?
C37 C38 C43 122.0(8) . . ?
C39 C38 C43 121.0(9) . . ?
C40 C39 C38 121.6(8) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C41 119.9(8) . . ?
C39 C40 C44 120.5(9) . . ?
C41 C40 C44 119.5(9) . . ?
C42 C41 C40 119.4(8) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C37 C42 C41 117.9(7) . . ?
C37 C42 C45 122.3(7) . . ?
C41 C42 C45 119.7(8) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 C47 119.9(9) . . ?
C51 C46 P1 125.8(8) . . ?
C47 C46 P1 113.8(6) . . ?
C48 C47 C46 116.5(7) . . ?
C48 C47 Ir1 123.1(6) . . ?
C46 C47 Ir1 120.4(6) . . ?
C49 C48 C47 120.4(10) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C50 C49 C48 122.5(10) . . ?
C50 C49 H49 118.8 . . ?
C48 C49 H49 118.8 . . ?
C49 C50 C51 117.4(9) . . ?
C49 C50 H50 121.3 . . ?
C51 C50 H50 121.3 . . ?
C50 C51 C46 122.9(10) . . ?
C50 C51 H51 118.5 . . ?
C46 C51 H51 118.5 . . ?
C53 C52 C57 120.0(9) . . ?
C53 C52 P1 123.8(7) . . ?
C57 C52 P1 115.7(8) . . ?
C52 C53 C54 118.2(11) . . ?
C52 C53 H53 120.9 . . ?
C54 C53 H53 120.9 . . ?
C55 C54 C53 122.5(13) . . ?
C55 C54 H54 118.8 . . ?
C53 C54 H54 118.8 . . ?
C56 C55 C54 121.2(11) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C55 C56 C57 122.5(11) . . ?
C55 C56 H56 118.8 . . ?
C57 C56 H56 118.8 . . ?
C56 C57 C52 115.6(12) . . ?
C56 C57 H57 122.2 . . ?
C52 C57 H57 122.2 . . ?
C59 C58 C63 119.5(7) . . ?
C59 C58 P2 121.5(6) . . ?
C63 C58 P2 119.0(6) . . ?
C58 C59 C60 121.4(9) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C61 C60 C59 118.7(9) . . ?
C61 C60 H60 120.7 . . ?
C59 C60 H60 120.7 . . ?
C60 C61 C62 121.4(8) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 H61 119.3 . . ?
C63 C62 C61 119.1(9) . . ?
C63 C62 H62 120.5 . . ?
C61 C62 H62 120.5 . . ?
C62 C63 C58 119.9(8) . . ?
C62 C63 H63 120.1 . . ?
C58 C63 H63 120.1 . . ?
C65 C64 C69 119.5(7) . . ?
C65 C64 P3 122.9(6) . . ?
C69 C64 P3 117.4(5) . . ?
C66 C65 C64 119.9(8) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C67 120.6(8) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C68 C67 C66 119.8(7) . . ?
C68 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
C67 C68 C69 121.3(7) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.4 . . ?
C68 C69 C64 118.6(7) . . ?
C68 C69 H69 120.7 . . ?
C64 C69 H69 120.7 . . ?
C75 C70 C71 120.3(7) . . ?
C75 C70 P4 121.5(6) . . ?
C71 C70 P4 118.0(6) . . ?
C72 C71 C70 119.6(10) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C73 C72 C71 121.3(11) . . ?
C73 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
C72 C73 C74 119.5(8) . . ?
C72 C73 H73 120.2 . . ?
C74 C73 H73 120.2 . . ?
C73 C74 C75 119.9(9) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C70 C75 C74 119.1(9) . . ?
C70 C75 H75 120.5 . . ?
C74 C75 H75 120.5 . . ?
C77 C76 C81 118.5(8) . . ?
C77 C76 P4 121.6(6) . . ?
C81 C76 P4 119.7(6) . . ?
C78 C77 C76 121.2(8) . . ?
C78 C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
C77 C78 C79 120.5(9) . . ?
C77 C78 H78 119.8 . . ?
C79 C78 H78 119.8 . . ?
C80 C79 C78 119.7(9) . . ?
C80 C79 H79 120.2 . . ?
C78 C79 H79 120.2 . . ?
C79 C80 C81 120.1(10) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 H80 119.9 . . ?
C80 C81 C76 120.0(9) . . ?
C80 C81 H81 120.0 . . ?
C76 C81 H81 120.0 . . ?

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
C46 P1 C5 P2 -69.3(5) . . . . ?
C52 P1 C5 P2 176.5(4) . . . . ?
Ir2 P1 C5 P2 52.7(4) . . . . ?
C6 P2 C5 P1 -124.1(4) . . . . ?
C58 P2 C5 P1 128.2(4) . . . . ?
Ir1 P2 C5 P1 2.9(4) . . . . ?
C58 P2 C6 C7 -88.1(5) . . . . ?
C5 P2 C6 C7 166.0(5) . . . . ?
Ir1 P2 C6 C7 42.1(5) . . . . ?
P2 C6 C7 C8 -79.1(7) . . . . ?
C6 C7 C8 P3 72.5(7) . . . . ?
C64 P3 C8 C7 97.4(6) . . . . ?
C9 P3 C8 C7 -155.6(5) . . . . ?
Ir1 P3 C8 C7 -29.8(6) . . . . ?
C70 P4 C9 P3 164.5(4) . . . . ?
C76 P4 C9 P3 -90.8(4) . . . . ?
Ir2 P4 C9 P3 35.6(4) . . . . ?
C8 P3 C9 P4 74.4(5) . . . . ?
C64 P3 C9 P4 -178.0(4) . . . . ?
Ir1 P3 C9 P4 -54.0(4) . . . . ?
C1 N1 C10 C15 34(4) . . . . ?
C1 N1 C10 C11 -144(3) . . . . ?
C15 C10 C11 C12 -0.7(14) . . . . ?
N1 C10 C11 C12 176.4(8) . . . . ?
C15 C10 C11 C16 178.5(9) . . . . ?
N1 C10 C11 C16 -4.5(13) . . . . ?
C10 C11 C12 C13 -0.3(15) . . . . ?
C16 C11 C12 C13 -179.4(10) . . . . ?
C11 C12 C13 C14 0.6(18) . . . . ?
C11 C12 C13 C17 178.7(11) . . . . ?
C12 C13 C14 C15 0.0(19) . . . . ?
C17 C13 C14 C15 -178.1(11) . . . . ?
C11 C10 C15 C14 1.2(14) . . . . ?
N1 C10 C15 C14 -175.9(8) . . . . ?
C11 C10 C15 C18 177.7(10) . . . . ?
N1 C10 C15 C18 0.6(14) . . . . ?
C13 C14 C15 C10 -0.8(16) . . . . ?
C13 C14 C15 C18 -177.4(12) . . . . ?
C24 C19 C20 C21 -1.7(19) . . . . ?
N2 C19 C20 C21 178.7(10) . . . . ?
C24 C19 C20 C25 174.8(16) . . . . ?
N2 C19 C20 C25 -4.9(17) . . . . ?
C19 C20 C21 C22 4(2) . . . . ?
C25 C20 C21 C22 -172.8(17) . . . . ?
C20 C21 C22 C23 -2(3) . . . . ?
C20 C21 C22 C26 179.6(15) . . . . ?
C21 C22 C23 C24 -2(3) . . . . ?
C26 C22 C23 C24 177(2) . . . . ?
N2 C19 C24 C23 177.9(15) . . . . ?
C20 C19 C24 C23 -2(3) . . . . ?
N2 C19 C24 C27 -15(3) . . . . ?
C20 C19 C24 C27 164.9(17) . . . . ?
C22 C23 C24 C19 4(3) . . . . ?
C22 C23 C24 C27 -163(2) . . . . ?
C33 C28 C29 C30 -11(2) . . . . ?
N3 C28 C29 C30 172.9(12) . . . . ?
C33 C28 C29 C34 170.7(15) . . . . ?
N3 C28 C29 C34 -6(2) . . . . ?
C28 C29 C30 C31 6(3) . . . . ?
C34 C29 C30 C31 -175.1(17) . . . . ?
C29 C30 C31 C32 5(2) . . . . ?
C29 C30 C31 C35 -178.6(15) . . . . ?
C30 C31 C32 C33 -13(2) . . . . ?
C35 C31 C32 C33 170.2(13) . . . . ?
C29 C28 C33 C32 3.8(18) . . . . ?
N3 C28 C33 C32 -179.7(10) . . . . ?
C29 C28 C33 C36 -175.2(14) . . . . ?
N3 C28 C33 C36 1.4(17) . . . . ?
C31 C32 C33 C28 9(2) . . . . ?
C31 C32 C33 C36 -172.1(15) . . . . ?
C4 N4 C37 C38 78(5) . . . . ?
C4 N4 C37 C42 -105(5) . . . . ?
C42 C37 C38 C39 7.0(13) . . . . ?
N4 C37 C38 C39 -175.4(8) . . . . ?
C42 C37 C38 C43 -175.8(9) . . . . ?
N4 C37 C38 C43 1.8(13) . . . . ?
C37 C38 C39 C40 -3.9(13) . . . . ?
C43 C38 C39 C40 178.8(9) . . . . ?
C38 C39 C40 C41 -0.8(14) . . . . ?
C38 C39 C40 C44 -179.2(8) . . . . ?
C39 C40 C41 C42 3.0(12) . . . . ?
C44 C40 C41 C42 -178.7(8) . . . . ?
C38 C37 C42 C41 -4.9(12) . . . . ?
N4 C37 C42 C41 177.5(7) . . . . ?
C38 C37 C42 C45 178.7(8) . . . . ?
N4 C37 C42 C45 1.2(12) . . . . ?
C40 C41 C42 C37 -0.2(11) . . . . ?
C40 C41 C42 C45 176.2(8) . . . . ?
C52 P1 C46 C51 17.9(8) . . . . ?
C5 P1 C46 C51 -96.8(7) . . . . ?
Ir2 P1 C46 C51 147.9(6) . . . . ?
C52 P1 C46 C47 -170.1(5) . . . . ?
C5 P1 C46 C47 75.3(6) . . . . ?
Ir2 P1 C46 C47 -40.1(6) . . . . ?
C51 C46 C47 C48 -4.3(10) . . . . ?
P1 C46 C47 C48 -176.8(5) . . . . ?
C51 C46 C47 Ir1 174.9(6) . . . . ?
P1 C46 C47 Ir1 2.4(7) . . . . ?
C46 C47 C48 C49 2.0(11) . . . . ?
Ir1 C47 C48 C49 -177.1(6) . . . . ?
C47 C48 C49 C50 3.4(13) . . . . ?
C48 C49 C50 C51 -6.2(14) . . . . ?
C49 C50 C51 C46 3.8(14) . . . . ?
C47 C46 C51 C50 1.5(12) . . . . ?
P1 C46 C51 C50 173.1(7) . . . . ?
C46 P1 C52 C53 -142.4(8) . . . . ?
C5 P1 C52 C53 -32.5(9) . . . . ?
Ir2 P1 C52 C53 86.7(8) . . . . ?
C46 P1 C52 C57 45.6(8) . . . . ?
C5 P1 C52 C57 155.5(7) . . . . ?
Ir2 P1 C52 C57 -85.3(8) . . . . ?
C57 C52 C53 C54 0.2(14) . . . . ?
P1 C52 C53 C54 -171.5(7) . . . . ?
C52 C53 C54 C55 2.5(16) . . . . ?
C53 C54 C55 C56 -3.6(19) . . . . ?
C54 C55 C56 C57 2(2) . . . . ?
C55 C56 C57 C52 0.8(19) . . . . ?
C53 C52 C57 C56 -1.8(15) . . . . ?
P1 C52 C57 C56 170.6(9) . . . . ?
C6 P2 C58 C59 18.7(7) . . . . ?
C5 P2 C58 C59 127.9(6) . . . . ?
Ir1 P2 C58 C59 -111.0(6) . . . . ?
C6 P2 C58 C63 -159.1(6) . . . . ?
C5 P2 C58 C63 -49.9(7) . . . . ?
Ir1 P2 C58 C63 71.2(6) . . . . ?
C63 C58 C59 C60 1.4(12) . . . . ?
P2 C58 C59 C60 -176.4(7) . . . . ?
C58 C59 C60 C61 -0.1(14) . . . . ?
C59 C60 C61 C62 0.2(14) . . . . ?
C60 C61 C62 C63 -1.6(14) . . . . ?
C61 C62 C63 C58 2.9(13) . . . . ?
C59 C58 C63 C62 -2.8(12) . . . . ?
P2 C58 C63 C62 175.1(6) . . . . ?
C8 P3 C64 C65 130.8(6) . . . . ?
C9 P3 C64 C65 22.6(7) . . . . ?
Ir1 P3 C64 C65 -100.4(6) . . . . ?
C8 P3 C64 C69 -53.0(6) . . . . ?
C9 P3 C64 C69 -161.2(6) . . . . ?
Ir1 P3 C64 C69 75.8(6) . . . . ?
C69 C64 C65 C66 -3.2(11) . . . . ?
P3 C64 C65 C66 172.9(6) . . . . ?
C64 C65 C66 C67 -1.6(11) . . . . ?
C65 C66 C67 C68 5.2(12) . . . . ?
C66 C67 C68 C69 -4.0(12) . . . . ?
C67 C68 C69 C64 -0.8(12) . . . . ?
C65 C64 C69 C68 4.4(11) . . . . ?
P3 C64 C69 C68 -171.9(6) . . . . ?
C9 P4 C70 C75 24.8(9) . . . . ?
C76 P4 C70 C75 -82.3(9) . . . . ?
Ir2 P4 C70 C75 150.3(7) . . . . ?
C9 P4 C70 C71 -159.3(8) . . . . ?
C76 P4 C70 C71 93.6(8) . . . . ?
Ir2 P4 C70 C71 -33.8(9) . . . . ?
C75 C70 C71 C72 1.9(17) . . . . ?
P4 C70 C71 C72 -174.0(10) . . . . ?
C70 C71 C72 C73 -4(2) . . . . ?
C71 C72 C73 C74 6(2) . . . . ?
C72 C73 C74 C75 -6(2) . . . . ?
C71 C70 C75 C74 -1.9(16) . . . . ?
P4 C70 C75 C74 173.9(9) . . . . ?
C73 C74 C75 C70 3.8(19) . . . . ?
C9 P4 C76 C77 131.9(6) . . . . ?
C70 P4 C76 C77 -120.9(6) . . . . ?
Ir2 P4 C76 C77 7.8(6) . . . . ?
C9 P4 C76 C81 -52.9(6) . . . . ?
C70 P4 C76 C81 54.4(7) . . . . ?
Ir2 P4 C76 C81 -177.0(5) . . . . ?
C81 C76 C77 C78 0.4(11) . . . . ?
P4 C76 C77 C78 175.7(6) . . . . ?
C76 C77 C78 C79 1.7(11) . . . . ?
C77 C78 C79 C80 -1.8(12) . . . . ?
C78 C79 C80 C81 -0.3(13) . . . . ?
C79 C80 C81 C76 2.4(13) . . . . ?
C77 C76 C81 C80 -2.4(11) . . . . ?
P4 C76 C81 C80 -177.8(6) . . . . ?

#==============================================================================

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




loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.135 0.895 0.135 319 41 ' '
2 0.120 0.395 0.365 318 41 ' '
3 -0.121 0.605 0.635 319 41 ' '
4 -0.110 0.105 0.865 318 41 ' '
5 0.108 0.343 0.744 8 0 ' '
6 0.391 0.843 0.756 8 0 ' '
7 0.608 0.157 0.244 8 0 ' '
8 0.891 0.657 0.256 8 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1430888'
_audit_update_record             
;
2016-01-25 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C63 H83 F12 Ir N2 O3 P6'
_chemical_formula_moiety         'C63 H83 F12 Ir N2 O3 P6'
_chemical_formula_weight         1522.40
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.058(3)
_cell_length_b                   18.478(4)
_cell_length_c                   28.214(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     6808(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18444
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.019
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3096.00
_exptl_absorpt_coefficient_mu    2.185
_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  0.959

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

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            79705
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_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             15541
_reflns_number_gt                13436
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1803
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         15541
_refine_ls_number_parameters     787
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0987P)²+3.8123P] 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          0.003
_refine_diff_density_max         4.350
_refine_diff_density_min         -1.760
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  7049 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.028(8)

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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.16098(2) 0.445256(16) 0.913056(10) 0.03554(10) Uani 1.0 4 d . . .
P1 P 0.05547(16) 0.52363(12) 0.87096(8) 0.0386(5) Uani 1.0 4 d . . .
P2 P 0.00936(16) 0.38600(11) 0.89747(7) 0.0371(5) Uani 1.0 4 d . . .
P3 P 0.21001(16) 0.36219(12) 0.97116(8) 0.0395(5) Uani 1.0 4 d . . .
P4 P 0.3383(3) 0.36023(13) 1.06598(8) 0.0510(6) Uani 1.0 4 d . . .
P5 P 0.6566(3) 0.83066(15) 0.90776(10) 0.0619(7) Uani 1.0 4 d . . .
P6 P 0.6229(3) 0.39948(18) 0.89616(15) 0.0732(10) Uani 1.0 4 d . . .
F1 F 0.6455(8) 0.7743(5) 0.8655(3) 0.108(3) Uani 1.0 4 d . . .
F2 F 0.7128(8) 0.7737(6) 0.9393(4) 0.123(4) Uani 1.0 4 d . . .
F3 F 0.7599(6) 0.8572(5) 0.8863(4) 0.106(3) Uani 1.0 4 d . . .
F4 F 0.5988(8) 0.8903(5) 0.8775(4) 0.110(3) Uani 1.0 4 d . . .
F5 F 0.5503(7) 0.8025(5) 0.9286(3) 0.103(3) Uani 1.0 4 d . . .
F6 F 0.6650(7) 0.8892(5) 0.9488(3) 0.098(3) Uani 1.0 4 d . . .
F7 F 0.6736(14) 0.4233(11) 0.9445(8) 0.110(3) Uani 0.5000 4 d . . .
F8 F 0.7320(16) 0.3664(13) 0.8810(8) 0.110(3) Uani 0.5000 4 d . . .
F9 F 0.6565(10) 0.4785(5) 0.8849(6) 0.151(5) Uani 1.0 4 d . . .
F10 F 0.5109(14) 0.4228(11) 0.8798(8) 0.110(3) Uani 0.5000 4 d . . .
F11 F 0.5936(8) 0.3230(5) 0.9156(5) 0.141(5) Uani 1.0 4 d . . .
F12 F 0.5731(14) 0.3551(12) 0.8552(8) 0.110(3) Uani 0.5000 4 d . . .
F13 F 0.5175(13) 0.4355(11) 0.9136(8) 0.110(3) Uani 0.5000 4 d . . .
F14 F 0.6036(14) 0.4206(11) 0.9480(8) 0.110(3) Uani 0.5000 4 d . . .
F15 F 0.7358(15) 0.3764(13) 0.9073(8) 0.110(3) Uani 0.5000 4 d . . .
F16 F 0.6475(14) 0.3835(11) 0.8429(7) 0.110(3) Uani 0.5000 4 d . . .
O1 O 0.8747(6) 0.5204(5) 0.9855(3) 0.074(3) Uani 1.0 4 d . . .
O2 O 0.1956(9) 0.0928(8) 0.7186(5) 0.125(5) Uani 1.0 4 d . . .
O3 O 0.2867(10) 0.7337(7) 0.8194(6) 0.128(5) Uani 1.0 4 d . . .
N1 N 0.3381(5) 0.5577(4) 0.9315(3) 0.0403(14) Uani 1.0 4 d . . .
N2 N 0.2790(6) 0.3936(5) 0.8204(3) 0.0500(19) Uani 1.0 4 d . . .
C1 C 0.2734(8) 0.5149(5) 0.9258(4) 0.050(3) Uani 1.0 4 d . . .
C2 C 0.2388(6) 0.4090(4) 0.8548(3) 0.0374(17) Uani 1.0 4 d . . .
C3 C -0.0596(7) 0.4671(5) 0.8780(3) 0.0414(19) Uani 1.0 4 d . . .
C4 C -0.0551(7) 0.3478(5) 0.9484(4) 0.0441(19) Uani 1.0 4 d . . .
C5 C 0.0136(7) 0.2960(5) 0.9767(3) 0.0426(19) Uani 1.0 4 d . . .
C6 C 0.0987(7) 0.3336(6) 1.0061(3) 0.045(2) Uani 1.0 4 d . . .
C7 C 0.2960(8) 0.4082(6) 1.0133(3) 0.048(2) Uani 1.0 4 d . . .
C8 C 0.0296(7) 0.6149(5) 0.8918(4) 0.047(2) Uani 1.0 4 d . . .
C9 C -0.0396(8) 0.6570(6) 0.8666(4) 0.052(3) Uani 1.0 4 d . . .
C10 C -0.0632(10) 0.7246(7) 0.8840(5) 0.069(3) Uani 1.0 4 d . . .
C11 C -0.0238(10) 0.7503(6) 0.9243(5) 0.065(3) Uani 1.0 4 d . . .
C12 C 0.0442(9) 0.7094(6) 0.9496(5) 0.063(3) Uani 1.0 4 d . . .
C13 C 0.0726(8) 0.6413(6) 0.9340(4) 0.051(3) Uani 1.0 4 d . . .
C14 C 0.0850(7) 0.5368(5) 0.8085(4) 0.047(2) Uani 1.0 4 d . . .
C15 C 0.0319(9) 0.5031(6) 0.7726(4) 0.057(3) Uani 1.0 4 d . . .
C16 C 0.0638(12) 0.5150(9) 0.7253(5) 0.087(4) Uani 1.0 4 d . . .
C17 C 0.1442(12) 0.5560(9) 0.7168(4) 0.082(4) Uani 1.0 4 d . . .
C18 C 0.1951(11) 0.5908(8) 0.7523(5) 0.086(5) Uani 1.0 4 d . . .
C19 C 0.1644(9) 0.5818(7) 0.7981(4) 0.062(3) Uani 1.0 4 d . . .
C20 C 0.0082(7) 0.3186(5) 0.8510(3) 0.0429(19) Uani 1.0 4 d . . .
C21 C 0.0907(9) 0.2710(6) 0.8465(4) 0.058(3) Uani 1.0 4 d . . .
C22 C 0.0894(9) 0.2188(6) 0.8116(5) 0.067(3) Uani 1.0 4 d . . .
C23 C 0.0101(10) 0.2138(7) 0.7809(5) 0.077(4) Uani 1.0 4 d . . .
C24 C -0.0737(12) 0.2597(7) 0.7850(5) 0.080(4) Uani 1.0 4 d . . .
C25 C -0.0746(9) 0.3115(7) 0.8209(4) 0.063(3) Uani 1.0 4 d . . .
C26 C 0.2716(6) 0.2795(5) 0.9532(3) 0.0410(18) Uani 1.0 4 d . . .
C27 C 0.3503(7) 0.2820(5) 0.9198(3) 0.047(2) Uani 1.0 4 d . . .
C28 C 0.3970(7) 0.2205(6) 0.9049(4) 0.055(3) Uani 1.0 4 d . . .
C29 C 0.3677(8) 0.1535(6) 0.9217(4) 0.056(3) Uani 1.0 4 d . . .
C30 C 0.2907(8) 0.1484(6) 0.9556(4) 0.055(3) Uani 1.0 4 d . . .
C31 C 0.2440(7) 0.2106(6) 0.9712(4) 0.047(2) Uani 1.0 4 d . . .
C32 C 0.2302(8) 0.3721(7) 1.1072(4) 0.059(3) Uani 1.0 4 d . . .
C33 C 0.1667(9) 0.4363(6) 1.1103(4) 0.065(3) Uani 1.0 4 d . . .
C34 C 0.0914(9) 0.4368(7) 1.1455(5) 0.070(3) Uani 1.0 4 d . . .
C35 C 0.0771(9) 0.3756(8) 1.1749(5) 0.072(4) Uani 1.0 4 d . . .
C36 C 0.1335(10) 0.3166(8) 1.1699(5) 0.071(4) Uani 1.0 4 d . . .
C37 C 0.2082(9) 0.3145(7) 1.1357(4) 0.062(3) Uani 1.0 4 d . . .
C38 C 0.4321(8) 0.4294(6) 1.0864(4) 0.058(3) Uani 1.0 4 d . . .
C39 C 0.4076(10) 0.5010(7) 1.0943(5) 0.078(4) Uani 1.0 4 d . . .
C40 C 0.4844(13) 0.5489(7) 1.1087(5) 0.085(4) Uani 1.0 4 d . . .
C41 C 0.5844(12) 0.5228(9) 1.1159(5) 0.093(5) Uani 1.0 4 d . . .
C42 C 0.6007(10) 0.4539(11) 1.1062(7) 0.122(8) Uani 1.0 4 d . . .
C43 C 0.5283(11) 0.4088(8) 1.0927(6) 0.099(6) Uani 1.0 4 d . . .
C44 C 0.4154(7) 0.6151(5) 0.9375(4) 0.048(2) Uani 1.0 4 d . . .
C45 C 0.4678(9) 0.6217(7) 0.8895(5) 0.069(3) Uani 1.0 4 d . . .
C46 C 0.3564(9) 0.6828(6) 0.9488(5) 0.072(4) Uani 1.0 4 d . . .
C47 C 0.4882(10) 0.5944(8) 0.9761(6) 0.086(5) Uani 1.0 4 d . . .
C48 C 0.3293(9) 0.3733(7) 0.7753(4) 0.064(3) Uani 1.0 4 d . . .
C49 C 0.3891(10) 0.3021(7) 0.7842(5) 0.075(4) Uani 1.0 4 d . . .
C50 C 0.2441(11) 0.3607(8) 0.7398(4) 0.082(4) Uani 1.0 4 d . . .
C51 C 0.3959(11) 0.4362(8) 0.7604(5) 0.092(5) Uani 1.0 4 d . . .
C52 C 0.7969(10) 0.5732(9) 0.9795(5) 0.085(4) Uani 1.0 4 d . . .
C53 C 0.7768(13) 0.6078(10) 1.0247(6) 0.102(6) Uani 1.0 4 d . . .
C54 C 0.8527(10) 0.5740(8) 1.0599(5) 0.083(4) Uani 1.0 4 d . . .
C55 C 0.9312(9) 0.5391(7) 1.0271(4) 0.064(3) Uani 1.0 4 d . . .
C56 C 0.2795(14) 0.1214(12) 0.6952(7) 0.120(7) Uani 1.0 4 d . . .
C57 C 0.3694(13) 0.1000(14) 0.7227(7) 0.131(8) Uani 1.0 4 d . . .
C58 C 0.3318(12) 0.0600(10) 0.7659(7) 0.117(7) Uani 1.0 4 d . . .
C59 C 0.2305(14) 0.0361(12) 0.7497(8) 0.140(9) Uani 1.0 4 d . . .
C60 C 0.2207(15) 0.7928(12) 0.8352(8) 0.127(7) Uani 1.0 4 d . . .
C61 C 0.2449(17) 0.8570(9) 0.8057(9) 0.130(7) Uani 1.0 4 d . . .
C62 C 0.3526(16) 0.8405(12) 0.7901(10) 0.159(10) Uani 1.0 4 d . . .
C63 C 0.3736(15) 0.7692(11) 0.8046(10) 0.153(10) Uani 1.0 4 d . . .
H1 H 0.110(8) 0.477(5) 0.957(4) 0.0497 Uiso 1.0 4 d . . .
H3A H -0.1069 0.4860 0.9025 0.0497 Uiso 1.0 4 calc R . .
H3B H -0.0967 0.4597 0.8478 0.0497 Uiso 1.0 4 calc R . .
H4A H -0.0780 0.3875 0.9694 0.0529 Uiso 1.0 4 calc R . .
H4B H -0.1167 0.3213 0.9375 0.0529 Uiso 1.0 4 calc R . .
H5A H 0.0462 0.2617 0.9544 0.0511 Uiso 1.0 4 calc R . .
H5B H -0.0300 0.2675 0.9985 0.0511 Uiso 1.0 4 calc R . .
H6A H 0.1220 0.3000 1.0312 0.0541 Uiso 1.0 4 calc R . .
H6B H 0.0690 0.3766 1.0219 0.0541 Uiso 1.0 4 calc R . .
H7A H 0.3580 0.4231 0.9956 0.0580 Uiso 1.0 4 calc R . .
H7B H 0.2614 0.4530 1.0239 0.0580 Uiso 1.0 4 calc R . .
H9 H -0.0698 0.6396 0.8381 0.0628 Uiso 1.0 4 calc R . .
H10 H -0.1093 0.7541 0.8665 0.0827 Uiso 1.0 4 calc R . .
H11 H -0.0430 0.7969 0.9355 0.0783 Uiso 1.0 4 calc R . .
H12 H 0.0723 0.7279 0.9782 0.0758 Uiso 1.0 4 calc R . .
H13 H 0.1202 0.6131 0.9515 0.0617 Uiso 1.0 4 calc R . .
H15 H -0.0249 0.4727 0.7794 0.0687 Uiso 1.0 4 calc R . .
H16 H 0.0274 0.4934 0.6998 0.1049 Uiso 1.0 4 calc R . .
H17 H 0.1673 0.5615 0.6851 0.0987 Uiso 1.0 4 calc R . .
H18 H 0.2517 0.6211 0.7452 0.1031 Uiso 1.0 4 calc R . .
H19 H 0.1984 0.6071 0.8229 0.0746 Uiso 1.0 4 calc R . .
H21 H 0.1475 0.2746 0.8675 0.0696 Uiso 1.0 4 calc R . .
H22 H 0.1450 0.1858 0.8091 0.0809 Uiso 1.0 4 calc R . .
H23 H 0.0117 0.1786 0.7563 0.0919 Uiso 1.0 4 calc R . .
H24 H -0.1297 0.2558 0.7637 0.0956 Uiso 1.0 4 calc R . .
H25 H -0.1324 0.3421 0.8248 0.0758 Uiso 1.0 4 calc R . .
H27 H 0.3715 0.3274 0.9074 0.0562 Uiso 1.0 4 calc R . .
H28 H 0.4509 0.2235 0.8823 0.0656 Uiso 1.0 4 calc R . .
H29 H 0.4001 0.1110 0.9102 0.0670 Uiso 1.0 4 calc R . .
H30 H 0.2706 0.1026 0.9677 0.0663 Uiso 1.0 4 calc R . .
H31 H 0.1919 0.2073 0.9946 0.0562 Uiso 1.0 4 calc R . .
H33 H 0.1757 0.4760 1.0894 0.0774 Uiso 1.0 4 calc R . .
H34 H 0.0496 0.4784 1.1497 0.0842 Uiso 1.0 4 calc R . .
H35 H 0.0260 0.3769 1.1989 0.0861 Uiso 1.0 4 calc R . .
H36 H 0.1224 0.2759 1.1898 0.0856 Uiso 1.0 4 calc R . .
H37 H 0.2462 0.2711 1.1317 0.0750 Uiso 1.0 4 calc R . .
H39 H 0.3393 0.5176 1.0899 0.0932 Uiso 1.0 4 calc R . .
H40 H 0.4692 0.5987 1.1136 0.1015 Uiso 1.0 4 calc R . .
H41 H 0.6376 0.5534 1.1271 0.1117 Uiso 1.0 4 calc R . .
H42 H 0.6685 0.4359 1.1092 0.1470 Uiso 1.0 4 calc R . .
H43 H 0.5458 0.3595 1.0872 0.1184 Uiso 1.0 4 calc R . .
H45A H 0.4972 0.5748 0.8806 0.0833 Uiso 1.0 4 calc R . .
H45B H 0.5224 0.6579 0.8914 0.0833 Uiso 1.0 4 calc R . .
H45C H 0.4175 0.6365 0.8656 0.0833 Uiso 1.0 4 calc R . .
H46A H 0.3080 0.6931 0.9232 0.0862 Uiso 1.0 4 calc R . .
H46B H 0.4041 0.7235 0.9522 0.0862 Uiso 1.0 4 calc R . .
H46C H 0.3187 0.6761 0.9786 0.0862 Uiso 1.0 4 calc R . .
H47A H 0.4501 0.5866 1.0056 0.1028 Uiso 1.0 4 calc R . .
H47B H 0.5383 0.6333 0.9807 0.1028 Uiso 1.0 4 calc R . .
H47C H 0.5240 0.5497 0.9673 0.1028 Uiso 1.0 4 calc R . .
H49A H 0.4339 0.3080 0.8118 0.0897 Uiso 1.0 4 calc R . .
H49B H 0.4306 0.2905 0.7563 0.0897 Uiso 1.0 4 calc R . .
H49C H 0.3405 0.2627 0.7902 0.0897 Uiso 1.0 4 calc R . .
H50A H 0.1957 0.3251 0.7525 0.0982 Uiso 1.0 4 calc R . .
H50B H 0.2732 0.3425 0.7101 0.0982 Uiso 1.0 4 calc R . .
H50C H 0.2082 0.4063 0.7337 0.0982 Uiso 1.0 4 calc R . .
H51A H 0.3532 0.4793 0.7560 0.1104 Uiso 1.0 4 calc R . .
H51B H 0.4306 0.4244 0.7306 0.1104 Uiso 1.0 4 calc R . .
H51C H 0.4471 0.4457 0.7851 0.1104 Uiso 1.0 4 calc R . .
H52A H 0.7336 0.5500 0.9676 0.1021 Uiso 1.0 4 calc R . .
H52B H 0.8191 0.6098 0.9560 0.1021 Uiso 1.0 4 calc R . .
H53A H 0.7054 0.5988 1.0349 0.1229 Uiso 1.0 4 calc R . .
H53B H 0.7877 0.6607 1.0224 0.1229 Uiso 1.0 4 calc R . .
H54A H 0.8847 0.6113 1.0802 0.0999 Uiso 1.0 4 calc R . .
H54B H 0.8188 0.5374 1.0802 0.0999 Uiso 1.0 4 calc R . .
H55A H 0.9870 0.5734 1.0195 0.0766 Uiso 1.0 4 calc R . .
H55B H 0.9612 0.4954 1.0419 0.0766 Uiso 1.0 4 calc R . .
H56A H 0.2744 0.1748 0.6936 0.1440 Uiso 1.0 4 calc R . .
H56B H 0.2838 0.1020 0.6626 0.1440 Uiso 1.0 4 calc R . .
H57A H 0.4091 0.1433 0.7322 0.1575 Uiso 1.0 4 calc R . .
H57B H 0.4143 0.0683 0.7035 0.1575 Uiso 1.0 4 calc R . .
H58A H 0.3766 0.0185 0.7738 0.1406 Uiso 1.0 4 calc R . .
H58B H 0.3267 0.0924 0.7938 0.1406 Uiso 1.0 4 calc R . .
H59A H 0.2355 -0.0105 0.7326 0.1679 Uiso 1.0 4 calc R . .
H59B H 0.1832 0.0302 0.7769 0.1679 Uiso 1.0 4 calc R . .
H60A H 0.2333 0.8035 0.8690 0.1521 Uiso 1.0 4 calc R . .
H60B H 0.1478 0.7793 0.8313 0.1521 Uiso 1.0 4 calc R . .
H61A H 0.2419 0.9022 0.8245 0.1557 Uiso 1.0 4 calc R . .
H61B H 0.1979 0.8610 0.7783 0.1557 Uiso 1.0 4 calc R . .
H62A H 0.3586 0.8447 0.7552 0.1912 Uiso 1.0 4 calc R . .
H62B H 0.4014 0.8747 0.8049 0.1912 Uiso 1.0 4 calc R . .
H63A H 0.4047 0.7422 0.7780 0.1836 Uiso 1.0 4 calc R . .
H63B H 0.4238 0.7702 0.8309 0.1836 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 P1 2.325(3) yes . .
Ir1 P2 2.305(3) yes . .
Ir1 P3 2.335(3) yes . .
Ir1 C1 1.985(10) yes . .
Ir1 C2 2.046(9) yes . .
P1 P2 2.718(3) yes . .
P1 C3 1.841(9) yes . .
P1 C8 1.819(10) yes . .
P1 C14 1.820(10) yes . .
P2 C3 1.833(9) yes . .
P2 C4 1.808(9) yes . .
P2 C20 1.809(9) yes . .
P3 C6 1.834(9) yes . .
P3 C7 1.844(10) yes . .
P3 C26 1.799(9) yes . .
P4 C7 1.815(10) yes . .
P4 C32 1.842(11) yes . .
P4 C38 1.862(11) yes . .
P5 F1 1.590(9) yes . .
P5 F2 1.561(11) yes . .
P5 F3 1.557(9) yes . .
P5 F4 1.586(11) yes . .
P5 F5 1.595(9) yes . .
P5 F6 1.589(9) yes . .
P6 F7 1.58(2) yes . .
P6 F8 1.61(3) yes . .
P6 F9 1.557(11) yes . .
P6 F10 1.593(19) yes . .
P6 F11 1.563(11) yes . .
P6 F12 1.56(2) yes . .
P6 F13 1.606(19) yes . .
P6 F14 1.53(3) yes . .
P6 F15 1.57(2) yes . .
P6 F16 1.57(2) yes . .
F7 F14 0.92(3) yes . .
F7 F15 1.59(3) yes . .
F8 F15 0.77(3) yes . .
F8 F16 1.57(3) yes . .
F10 F12 1.65(3) yes . .
F10 F13 0.98(3) yes . .
F12 F16 1.16(3) yes . .
F13 F14 1.51(3) yes . .
O1 C52 1.419(17) yes . .
O1 C55 1.428(14) yes . .
O2 C56 1.38(3) yes . .
O2 C59 1.44(3) yes . .
O3 C60 1.46(3) yes . .
O3 C63 1.37(3) yes . .
N1 C1 1.168(12) yes . .
N1 C44 1.474(11) yes . .
N2 C2 1.138(12) yes . .
N2 C48 1.480(14) yes . .
C4 C5 1.537(13) yes . .
C5 C6 1.551(12) yes . .
C8 C9 1.388(14) yes . .
C8 C13 1.405(14) yes . .
C9 C10 1.377(16) yes . .
C10 C11 1.338(18) yes . .
C11 C12 1.367(17) yes . .
C12 C13 1.382(15) yes . .
C14 C15 1.377(14) yes . .
C14 C19 1.361(15) yes . .
C15 C16 1.413(17) yes . .
C16 C17 1.32(3) yes . .
C17 C18 1.36(2) yes . .
C18 C19 1.363(18) yes . .
C20 C21 1.396(14) yes . .
C20 C25 1.380(14) yes . .
C21 C22 1.378(16) yes . .
C22 C23 1.355(18) yes . .
C23 C24 1.39(2) yes . .
C24 C25 1.395(18) yes . .
C26 C27 1.396(12) yes . .
C26 C31 1.417(13) yes . .
C27 C28 1.358(14) yes . .
C28 C29 1.379(15) yes . .
C29 C30 1.390(15) yes . .
C30 C31 1.373(14) yes . .
C32 C33 1.449(17) yes . .
C32 C37 1.366(16) yes . .
C33 C34 1.397(16) yes . .
C34 C35 1.416(19) yes . .
C35 C36 1.323(19) yes . .
C36 C37 1.372(17) yes . .
C38 C39 1.380(17) yes . .
C38 C43 1.325(17) yes . .
C39 C40 1.40(2) yes . .
C40 C41 1.41(3) yes . .
C41 C42 1.32(3) yes . .
C42 C43 1.32(3) yes . .
C44 C45 1.521(16) yes . .
C44 C46 1.505(14) yes . .
C44 C47 1.496(17) yes . .
C48 C49 1.551(17) yes . .
C48 C50 1.518(17) yes . .
C48 C51 1.510(19) yes . .
C52 C53 1.45(2) yes . .
C53 C54 1.54(2) yes . .
C54 C55 1.524(18) yes . .
C56 C57 1.46(3) yes . .
C57 C58 1.51(3) yes . .
C58 C59 1.47(3) yes . .
C60 C61 1.48(3) yes . .
C61 C62 1.50(3) yes . .
C62 C63 1.41(3) yes . .
Ir1 H1 1.51(10) no . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C5 H5A 0.990 no . .
C5 H5B 0.990 no . .
C6 H6A 0.990 no . .
C6 H6B 0.990 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C45 H45A 0.980 no . .
C45 H45B 0.980 no . .
C45 H45C 0.980 no . .
C46 H46A 0.980 no . .
C46 H46B 0.980 no . .
C46 H46C 0.980 no . .
C47 H47A 0.980 no . .
C47 H47B 0.980 no . .
C47 H47C 0.980 no . .
C49 H49A 0.980 no . .
C49 H49B 0.980 no . .
C49 H49C 0.980 no . .
C50 H50A 0.980 no . .
C50 H50B 0.980 no . .
C50 H50C 0.980 no . .
C51 H51A 0.980 no . .
C51 H51B 0.980 no . .
C51 H51C 0.980 no . .
C52 H52A 0.990 no . .
C52 H52B 0.990 no . .
C53 H53A 0.990 no . .
C53 H53B 0.990 no . .
C54 H54A 0.990 no . .
C54 H54B 0.990 no . .
C55 H55A 0.990 no . .
C55 H55B 0.990 no . .
C56 H56A 0.990 no . .
C56 H56B 0.990 no . .
C57 H57A 0.990 no . .
C57 H57B 0.990 no . .
C58 H58A 0.990 no . .
C58 H58B 0.990 no . .
C59 H59A 0.990 no . .
C59 H59B 0.990 no . .
C60 H60A 0.990 no . .
C60 H60B 0.990 no . .
C61 H61A 0.990 no . .
C61 H61B 0.990 no . .
C62 H62A 0.990 no . .
C62 H62B 0.990 no . .
C63 H63A 0.990 no . .
C63 H63B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
P1 Ir1 P2 71.91(8) yes . . .
P1 Ir1 P3 158.50(8) yes . . .
P1 Ir1 C1 97.3(3) yes . . .
P1 Ir1 C2 95.0(3) yes . . .
P2 Ir1 P3 93.28(8) yes . . .
P2 Ir1 C1 167.9(3) yes . . .
P2 Ir1 C2 96.8(3) yes . . .
P3 Ir1 C1 95.5(3) yes . . .
P3 Ir1 C2 102.3(3) yes . . .
C1 Ir1 C2 89.5(4) yes . . .
Ir1 P1 P2 53.70(7) yes . . .
Ir1 P1 C3 94.3(3) yes . . .
Ir1 P1 C8 121.5(4) yes . . .
Ir1 P1 C14 116.9(3) yes . . .
P2 P1 C3 42.2(3) yes . . .
P2 P1 C8 137.5(4) yes . . .
P2 P1 C14 116.0(4) yes . . .
C3 P1 C8 109.9(4) yes . . .
C3 P1 C14 110.7(4) yes . . .
C8 P1 C14 103.3(5) yes . . .
Ir1 P2 P1 54.39(7) yes . . .
Ir1 P2 C3 95.2(3) yes . . .
Ir1 P2 C4 115.7(3) yes . . .
Ir1 P2 C20 118.2(3) yes . . .
P1 P2 C3 42.4(3) yes . . .
P1 P2 C4 133.4(3) yes . . .
P1 P2 C20 116.5(3) yes . . .
C3 P2 C4 109.2(4) yes . . .
C3 P2 C20 110.0(4) yes . . .
C4 P2 C20 107.7(5) yes . . .
Ir1 P3 C6 110.4(3) yes . . .
Ir1 P3 C7 108.5(4) yes . . .
Ir1 P3 C26 118.9(3) yes . . .
C6 P3 C7 105.6(4) yes . . .
C6 P3 C26 105.1(5) yes . . .
C7 P3 C26 107.5(5) yes . . .
C7 P4 C32 103.1(5) yes . . .
C7 P4 C38 96.8(5) yes . . .
C32 P4 C38 103.1(5) yes . . .
F1 P5 F2 91.6(6) yes . . .
F1 P5 F3 89.7(5) yes . . .
F1 P5 F4 90.5(5) yes . . .
F1 P5 F5 89.0(5) yes . . .
F1 P5 F6 177.8(5) yes . . .
F2 P5 F3 91.6(6) yes . . .
F2 P5 F4 177.8(6) yes . . .
F2 P5 F5 88.8(6) yes . . .
F2 P5 F6 90.6(5) yes . . .
F3 P5 F4 89.1(5) yes . . .
F3 P5 F5 178.6(5) yes . . .
F3 P5 F6 90.6(5) yes . . .
F4 P5 F5 90.6(5) yes . . .
F4 P5 F6 87.3(5) yes . . .
F5 P5 F6 90.8(5) yes . . .
F7 P6 F8 88.0(11) yes . . .
F7 P6 F9 78.3(10) yes . . .
F7 P6 F10 124.0(11) yes . . .
F7 P6 F11 92.9(9) yes . . .
F7 P6 F12 164.1(11) yes . . .
F7 P6 F13 88.8(11) yes . . .
F7 P6 F14 34.4(10) yes . . .
F7 P6 F15 60.6(11) yes . . .
F7 P6 F16 142.7(10) yes . . .
F8 P6 F9 93.0(10) yes . . .
F8 P6 F10 147.1(12) yes . . .
F8 P6 F11 88.1(9) yes . . .
F8 P6 F12 88.4(11) yes . . .
F8 P6 F13 176.5(11) yes . . .
F8 P6 F14 119.7(11) yes . . .
F8 P6 F15 27.9(11) yes . . .
F8 P6 F16 59.4(11) yes . . .
F9 P6 F10 86.9(9) yes . . .
F9 P6 F11 171.1(8) yes . . .
F9 P6 F12 117.4(10) yes . . .
F9 P6 F13 85.1(9) yes . . .
F9 P6 F14 90.1(10) yes . . .
F9 P6 F15 91.8(10) yes . . .
F9 P6 F16 85.6(10) yes . . .
F10 P6 F11 97.0(9) yes . . .
F10 P6 F12 63.0(11) yes . . .
F10 P6 F13 35.9(11) yes . . .
F10 P6 F14 93.2(11) yes . . .
F10 P6 F15 174.7(12) yes . . .
F10 P6 F16 87.8(11) yes . . .
F11 P6 F12 71.5(10) yes . . .
F11 P6 F13 93.3(9) yes . . .
F11 P6 F14 81.7(10) yes . . .
F11 P6 F15 85.0(9) yes . . .
F11 P6 F16 102.6(9) yes . . .
F12 P6 F13 95.0(10) yes . . .
F12 P6 F14 140.5(11) yes . . .
F12 P6 F15 113.4(11) yes . . .
F12 P6 F16 43.6(10) yes . . .
F13 P6 F14 57.4(11) yes . . .
F13 P6 F15 149.1(12) yes . . .
F13 P6 F16 123.3(11) yes . . .
F14 P6 F15 91.9(11) yes . . .
F14 P6 F16 175.5(11) yes . . .
F15 P6 F16 87.0(11) yes . . .
P6 F7 F14 70.1(18) yes . . .
P6 F7 F15 59.3(11) yes . . .
F14 F7 F15 123(3) yes . . .
P6 F8 F15 73(3) yes . . .
P6 F8 F16 58.9(11) yes . . .
F15 F8 F16 131(3) yes . . .
P6 F10 F12 57.5(10) yes . . .
P6 F10 F13 72.7(16) yes . . .
F12 F10 F13 123(2) yes . . .
P6 F12 F10 59.5(10) yes . . .
P6 F12 F16 68.5(14) yes . . .
F10 F12 F16 101.3(18) yes . . .
P6 F13 F10 71.4(16) yes . . .
P6 F13 F14 58.9(10) yes . . .
F10 F13 F14 130(2) yes . . .
P6 F14 F7 75.5(19) yes . . .
P6 F14 F13 63.7(12) yes . . .
F7 F14 F13 131(3) yes . . .
P6 F15 F7 60.1(11) yes . . .
P6 F15 F8 79(3) yes . . .
F7 F15 F8 138(3) yes . . .
P6 F16 F8 61.7(11) yes . . .
P6 F16 F12 67.9(14) yes . . .
F8 F16 F12 107.0(19) yes . . .
C52 O1 C55 107.7(9) yes . . .
C56 O2 C59 108.5(14) yes . . .
C60 O3 C63 102.9(14) yes . . .
C1 N1 C44 176.6(9) yes . . .
C2 N2 C48 178.8(10) yes . . .
Ir1 C1 N1 176.7(8) yes . . .
Ir1 C2 N2 174.5(8) yes . . .
P1 C3 P2 95.5(4) yes . . .
P2 C4 C5 112.6(6) yes . . .
C4 C5 C6 114.6(8) yes . . .
P3 C6 C5 114.2(6) yes . . .
P3 C7 P4 119.2(6) yes . . .
P1 C8 C9 118.3(8) yes . . .
P1 C8 C13 121.5(7) yes . . .
C9 C8 C13 120.1(9) yes . . .
C8 C9 C10 118.1(10) yes . . .
C9 C10 C11 122.7(11) yes . . .
C10 C11 C12 119.8(11) yes . . .
C11 C12 C13 120.8(11) yes . . .
C8 C13 C12 118.6(10) yes . . .
P1 C14 C15 123.1(8) yes . . .
P1 C14 C19 116.8(8) yes . . .
C15 C14 C19 120.1(9) yes . . .
C14 C15 C16 118.4(11) yes . . .
C15 C16 C17 119.8(13) yes . . .
C16 C17 C18 121.6(12) yes . . .
C17 C18 C19 119.8(13) yes . . .
C14 C19 C18 120.1(11) yes . . .
P2 C20 C21 119.5(7) yes . . .
P2 C20 C25 121.1(8) yes . . .
C21 C20 C25 119.3(9) yes . . .
C20 C21 C22 119.7(10) yes . . .
C21 C22 C23 121.0(11) yes . . .
C22 C23 C24 120.5(12) yes . . .
C23 C24 C25 119.1(13) yes . . .
C20 C25 C24 120.3(11) yes . . .
P3 C26 C27 119.4(7) yes . . .
P3 C26 C31 123.3(7) yes . . .
C27 C26 C31 117.3(8) yes . . .
C26 C27 C28 120.8(9) yes . . .
C27 C28 C29 121.3(9) yes . . .
C28 C29 C30 119.9(10) yes . . .
C29 C30 C31 119.0(10) yes . . .
C26 C31 C30 121.6(9) yes . . .
P4 C32 C33 125.0(9) yes . . .
P4 C32 C37 116.1(9) yes . . .
C33 C32 C37 118.8(10) yes . . .
C32 C33 C34 116.8(11) yes . . .
C33 C34 C35 120.2(11) yes . . .
C34 C35 C36 121.5(12) yes . . .
C35 C36 C37 119.7(12) yes . . .
C32 C37 C36 122.8(12) yes . . .
P4 C38 C39 123.7(9) yes . . .
P4 C38 C43 117.9(10) yes . . .
C39 C38 C43 118.3(12) yes . . .
C38 C39 C40 119.2(12) yes . . .
C39 C40 C41 119.4(13) yes . . .
C40 C41 C42 116.8(14) yes . . .
C41 C42 C43 123.7(14) yes . . .
C38 C43 C42 122.4(15) yes . . .
N1 C44 C45 105.3(8) yes . . .
N1 C44 C46 105.8(8) yes . . .
N1 C44 C47 109.6(9) yes . . .
C45 C44 C46 110.7(9) yes . . .
C45 C44 C47 112.5(9) yes . . .
C46 C44 C47 112.5(10) yes . . .
N2 C48 C49 107.4(9) yes . . .
N2 C48 C50 106.4(9) yes . . .
N2 C48 C51 107.5(10) yes . . .
C49 C48 C50 110.2(11) yes . . .
C49 C48 C51 114.1(10) yes . . .
C50 C48 C51 110.9(10) yes . . .
O1 C52 C53 109.1(12) yes . . .
C52 C53 C54 105.8(13) yes . . .
C53 C54 C55 102.4(11) yes . . .
O1 C55 C54 104.6(10) yes . . .
O2 C56 C57 106.3(16) yes . . .
C56 C57 C58 107.4(15) yes . . .
C57 C58 C59 100.9(16) yes . . .
O2 C59 C58 104.9(16) yes . . .
O3 C60 C61 107.6(16) yes . . .
C60 C61 C62 101.6(16) yes . . .
C61 C62 C63 106.6(18) yes . . .
O3 C63 C62 112.0(17) yes . . .
P1 Ir1 H1 85(4) no . . .
P2 Ir1 H1 87(4) no . . .
P3 Ir1 H1 79(4) no . . .
C1 Ir1 H1 86(4) no . . .
C2 Ir1 H1 176(4) no . . .
P1 C3 H3A 112.648 no . . .
P1 C3 H3B 112.645 no . . .
P2 C3 H3A 112.653 no . . .
P2 C3 H3B 112.661 no . . .
H3A C3 H3B 110.137 no . . .
P2 C4 H4A 109.072 no . . .
P2 C4 H4B 109.076 no . . .
C5 C4 H4A 109.063 no . . .
C5 C4 H4B 109.066 no . . .
H4A C4 H4B 107.814 no . . .
C4 C5 H5A 108.591 no . . .
C4 C5 H5B 108.602 no . . .
C6 C5 H5A 108.611 no . . .
C6 C5 H5B 108.602 no . . .
H5A C5 H5B 107.575 no . . .
P3 C6 H6A 108.711 no . . .
P3 C6 H6B 108.710 no . . .
C5 C6 H6A 108.706 no . . .
C5 C6 H6B 108.708 no . . .
H6A C6 H6B 107.630 no . . .
P3 C7 H7A 107.514 no . . .
P3 C7 H7B 107.504 no . . .
P4 C7 H7A 107.513 no . . .
P4 C7 H7B 107.517 no . . .
H7A C7 H7B 106.985 no . . .
C8 C9 H9 120.962 no . . .
C10 C9 H9 120.971 no . . .
C9 C10 H10 118.661 no . . .
C11 C10 H10 118.667 no . . .
C10 C11 H11 120.105 no . . .
C12 C11 H11 120.075 no . . .
C11 C12 H12 119.611 no . . .
C13 C12 H12 119.616 no . . .
C8 C13 H13 120.726 no . . .
C12 C13 H13 120.711 no . . .
C14 C15 H15 120.783 no . . .
C16 C15 H15 120.770 no . . .
C15 C16 H16 120.119 no . . .
C17 C16 H16 120.102 no . . .
C16 C17 H17 119.183 no . . .
C18 C17 H17 119.177 no . . .
C17 C18 H18 120.087 no . . .
C19 C18 H18 120.099 no . . .
C14 C19 H19 119.953 no . . .
C18 C19 H19 119.955 no . . .
C20 C21 H21 120.131 no . . .
C22 C21 H21 120.134 no . . .
C21 C22 H22 119.527 no . . .
C23 C22 H22 119.521 no . . .
C22 C23 H23 119.768 no . . .
C24 C23 H23 119.754 no . . .
C23 C24 H24 120.456 no . . .
C25 C24 H24 120.435 no . . .
C20 C25 H25 119.843 no . . .
C24 C25 H25 119.830 no . . .
C26 C27 H27 119.576 no . . .
C28 C27 H27 119.579 no . . .
C27 C28 H28 119.346 no . . .
C29 C28 H28 119.339 no . . .
C28 C29 H29 120.049 no . . .
C30 C29 H29 120.043 no . . .
C29 C30 H30 120.506 no . . .
C31 C30 H30 120.508 no . . .
C26 C31 H31 119.168 no . . .
C30 C31 H31 119.190 no . . .
C32 C33 H33 121.574 no . . .
C34 C33 H33 121.589 no . . .
C33 C34 H34 119.876 no . . .
C35 C34 H34 119.899 no . . .
C34 C35 H35 119.258 no . . .
C36 C35 H35 119.274 no . . .
C35 C36 H36 120.167 no . . .
C37 C36 H36 120.177 no . . .
C32 C37 H37 118.625 no . . .
C36 C37 H37 118.608 no . . .
C38 C39 H39 120.436 no . . .
C40 C39 H39 120.405 no . . .
C39 C40 H40 120.306 no . . .
C41 C40 H40 120.297 no . . .
C40 C41 H41 121.581 no . . .
C42 C41 H41 121.588 no . . .
C41 C42 H42 118.132 no . . .
C43 C42 H42 118.126 no . . .
C38 C43 H43 118.772 no . . .
C42 C43 H43 118.785 no . . .
C44 C45 H45A 109.462 no . . .
C44 C45 H45B 109.472 no . . .
C44 C45 H45C 109.461 no . . .
H45A C45 H45B 109.472 no . . .
H45A C45 H45C 109.471 no . . .
H45B C45 H45C 109.489 no . . .
C44 C46 H46A 109.463 no . . .
C44 C46 H46B 109.473 no . . .
C44 C46 H46C 109.477 no . . .
H46A C46 H46B 109.467 no . . .
H46A C46 H46C 109.478 no . . .
H46B C46 H46C 109.469 no . . .
C44 C47 H47A 109.462 no . . .
C44 C47 H47B 109.470 no . . .
C44 C47 H47C 109.475 no . . .
H47A C47 H47B 109.473 no . . .
H47A C47 H47C 109.473 no . . .
H47B C47 H47C 109.475 no . . .
C48 C49 H49A 109.466 no . . .
C48 C49 H49B 109.474 no . . .
C48 C49 H49C 109.470 no . . .
H49A C49 H49B 109.470 no . . .
H49A C49 H49C 109.478 no . . .
H49B C49 H49C 109.470 no . . .
C48 C50 H50A 109.454 no . . .
C48 C50 H50B 109.470 no . . .
C48 C50 H50C 109.470 no . . .
H50A C50 H50B 109.484 no . . .
H50A C50 H50C 109.468 no . . .
H50B C50 H50C 109.481 no . . .
C48 C51 H51A 109.469 no . . .
C48 C51 H51B 109.468 no . . .
C48 C51 H51C 109.472 no . . .
H51A C51 H51B 109.467 no . . .
H51A C51 H51C 109.479 no . . .
H51B C51 H51C 109.472 no . . .
O1 C52 H52A 109.856 no . . .
O1 C52 H52B 109.862 no . . .
C53 C52 H52A 109.869 no . . .
C53 C52 H52B 109.866 no . . .
H52A C52 H52B 108.274 no . . .
C52 C53 H53A 110.580 no . . .
C52 C53 H53B 110.588 no . . .
C54 C53 H53A 110.595 no . . .
C54 C53 H53B 110.585 no . . .
H53A C53 H53B 108.725 no . . .
C53 C54 H54A 111.294 no . . .
C53 C54 H54B 111.277 no . . .
C55 C54 H54A 111.293 no . . .
C55 C54 H54B 111.282 no . . .
H54A C54 H54B 109.182 no . . .
O1 C55 H55A 110.831 no . . .
O1 C55 H55B 110.823 no . . .
C54 C55 H55A 110.831 no . . .
C54 C55 H55B 110.827 no . . .
H55A C55 H55B 108.879 no . . .
O2 C56 H56A 110.471 no . . .
O2 C56 H56B 110.466 no . . .
C57 C56 H56A 110.470 no . . .
C57 C56 H56B 110.473 no . . .
H56A C56 H56B 108.674 no . . .
C56 C57 H57A 110.234 no . . .
C56 C57 H57B 110.226 no . . .
C58 C57 H57A 110.217 no . . .
C58 C57 H57B 110.216 no . . .
H57A C57 H57B 108.509 no . . .
C57 C58 H58A 111.602 no . . .
C57 C58 H58B 111.593 no . . .
C59 C58 H58A 111.598 no . . .
C59 C58 H58B 111.588 no . . .
H58A C58 H58B 109.397 no . . .
O2 C59 H59A 110.760 no . . .
O2 C59 H59B 110.787 no . . .
C58 C59 H59A 110.781 no . . .
C58 C59 H59B 110.779 no . . .
H59A C59 H59B 108.856 no . . .
O3 C60 H60A 110.199 no . . .
O3 C60 H60B 110.210 no . . .
C61 C60 H60A 110.197 no . . .
C61 C60 H60B 110.205 no . . .
H60A C60 H60B 108.473 no . . .
C60 C61 H61A 111.455 no . . .
C60 C61 H61B 111.431 no . . .
C62 C61 H61A 111.443 no . . .
C62 C61 H61B 111.453 no . . .
H61A C61 H61B 109.290 no . . .
C61 C62 H62A 110.402 no . . .
C61 C62 H62B 110.403 no . . .
C63 C62 H62A 110.394 no . . .
C63 C62 H62B 110.413 no . . .
H62A C62 H62B 108.610 no . . .
O3 C63 H63A 109.224 no . . .
O3 C63 H63B 109.207 no . . .
C62 C63 H63A 109.217 no . . .
C62 C63 H63B 109.208 no . . .
H63A C63 H63B 107.898 no . . .
####################################################################### 
# 
# 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__compound5
_database_code_depnum_ccdc_archive 'CCDC 1430889'
_audit_update_record             
;
2016-01-25 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C76 H79 F12 Ir2 N3 P6'
_chemical_formula_moiety         'C76 H79 F12 Ir2 N3 P6'
_chemical_formula_weight         1832.74
_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                   12.672(2)
_cell_length_b                   16.834(3)
_cell_length_c                   20.346(4)
_cell_angle_alpha                75.827(10)
_cell_angle_beta                 74.185(10)
_cell_angle_gamma                75.401(11)
_cell_volume                     3968.0(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12157
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.51
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.024
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816.00
_exptl_absorpt_coefficient_mu    3.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  0.918

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

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            48606
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         3.004
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             18075
_reflns_number_gt                13852
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# 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).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1389
_refine_ls_wR_factor_gt          0.1262
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         18075
_refine_ls_number_parameters     908
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0673P)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          0.002
_refine_diff_density_max         4.55
_refine_diff_density_min         -1.92
_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)
;
N N 0.0061 0.0033
;
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)
;
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)
;

#==============================================================================
# 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 0.66477(2) 0.63946(2) 0.24625(2) 0.02881(7) Uani 1 1 d . . . . .
Ir2 Ir 0.16183(2) 0.82623(2) 0.22456(2) 0.03455(8) Uani 1 1 d . . . . .
P1 P 0.69310(11) 0.50987(9) 0.21568(7) 0.0309(3) Uani 1 1 d . . . . .
P2 P 0.64457(11) 0.53998(9) 0.34651(7) 0.0317(3) Uani 1 1 d . . . . .
P3 P 0.47194(11) 0.69690(9) 0.26205(7) 0.0312(3) Uani 1 1 d . . . . .
P4 P 0.25945(11) 0.69484(9) 0.20211(7) 0.0303(3) Uani 1 1 d . . . . .
P5 P 0.51073(16) 0.26911(13) 0.45556(10) 0.0580(5) Uani 1 1 d . . . . .
P6 P 0.36745(15) 0.22353(11) 0.04960(9) 0.0478(4) Uani 1 1 d . . . . .
F1 F 0.4037(5) 0.2364(5) 0.4667(4) 0.132(3) Uani 1 1 d . . . . .
F2 F 0.4818(6) 0.2758(4) 0.5347(3) 0.122(2) Uani 1 1 d . . . . .
F3 F 0.4437(5) 0.3616(3) 0.4359(3) 0.1063(19) Uani 1 1 d . . . . .
F4 F 0.5435(5) 0.2671(4) 0.3752(3) 0.1019(18) Uani 1 1 d . . . . .
F5 F 0.5818(4) 0.1791(3) 0.4752(3) 0.0886(15) Uani 1 1 d . . . . .
F6 F 0.6181(6) 0.3063(4) 0.4449(4) 0.134(3) Uani 1 1 d . . . . .
F7 F 0.2549(4) 0.2474(4) 0.0240(2) 0.0807(15) Uani 1 1 d . . . . .
F8 F 0.3432(4) 0.1343(3) 0.0865(3) 0.0919(16) Uani 1 1 d . . . . .
F9 F 0.3015(4) 0.2574(4) 0.1191(3) 0.0927(16) Uani 1 1 d . . . . .
F10 F 0.3924(6) 0.3135(4) 0.0141(4) 0.133(3) Uani 1 1 d . . . . .
F11 F 0.4349(4) 0.1925(4) -0.0201(2) 0.104(2) Uani 1 1 d . . . . .
F12 F 0.4802(4) 0.1996(4) 0.0754(2) 0.0895(16) Uani 1 1 d . . . . .
N1 N 0.0808(4) 0.7911(3) 0.3847(2) 0.0413(11) Uani 1 1 d . . . . .
N2 N 0.0304(5) 1.0010(3) 0.2529(3) 0.0498(13) Uani 1 1 d . . . . .
N3 N 0.1742(5) 0.8997(3) 0.0683(3) 0.0478(13) Uani 1 1 d . . . . .
C1 C 0.1200(5) 0.7947(3) 0.3260(3) 0.0359(12) Uani 1 1 d . . . . .
C2 C 0.0793(5) 0.9365(4) 0.2407(3) 0.0459(15) Uani 1 1 d . . . . .
C3 C 0.1726(5) 0.8694(4) 0.1260(3) 0.0394(13) Uani 1 1 d . . . . .
C4 C 0.7584(5) 0.6772(4) 0.1353(3) 0.0400(13) Uani 1 1 d . . . . .
H78 H 0.746(5) 0.651(3) 0.107(3) 0.028(15) Uiso 1 1 d . . . . .
C5 C 0.6789(5) 0.7465(4) 0.1539(3) 0.0421(14) Uani 1 1 d . . . . .
H77 H 0.621(4) 0.754(3) 0.140(2) 0.015(12) Uiso 1 1 d . . . . .
C6 C 0.7075(6) 0.8209(4) 0.1684(4) 0.0529(17) Uani 1 1 d . . . . .
H6A H 0.6525 0.8714 0.1545 0.063 Uiso 1 1 calc R U . . .
H6B H 0.7821 0.8283 0.1392 0.063 Uiso 1 1 calc R U . . .
C7 C 0.7089(6) 0.8146(4) 0.2454(4) 0.0540(17) Uani 1 1 d . . . . .
H7A H 0.7694 0.8409 0.2471 0.065 Uiso 1 1 calc R U . . .
H7B H 0.6370 0.8462 0.2686 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7266(5) 0.7244(4) 0.2854(3) 0.0400(13) Uani 1 1 d . . . . .
H4 H 0.697(4) 0.726(3) 0.338(3) 0.026(13) Uiso 1 1 d . . . . .
C9 C 0.8173(5) 0.6629(4) 0.2605(3) 0.0409(14) Uani 1 1 d . . . . .
H3 H 0.850(4) 0.622(3) 0.289(2) 0.014(12) Uiso 1 1 d . . . . .
C10 C 0.9061(5) 0.6817(4) 0.1939(3) 0.0453(15) Uani 1 1 d . . . . .
H10A H 0.9130 0.7407 0.1864 0.054 Uiso 1 1 calc R U . . .
H10B H 0.9791 0.6461 0.2002 0.054 Uiso 1 1 calc R U . . .
C11 C 0.8804(5) 0.6670(4) 0.1292(3) 0.0423(14) Uani 1 1 d . . . . .
H11A H 0.9109 0.7071 0.0881 0.051 Uiso 1 1 calc R U . . .
H11B H 0.9182 0.6099 0.1215 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6613(5) 0.4513(3) 0.3056(3) 0.0370(12) Uani 1 1 d . . . . .
H12A H 0.5917 0.4294 0.3166 0.044 Uiso 1 1 calc R U . . .
H12B H 0.7241 0.4056 0.3167 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5104(4) 0.5433(4) 0.4088(3) 0.0368(12) Uani 1 1 d . . . . .
H13A H 0.5097 0.4877 0.4394 0.044 Uiso 1 1 calc R U . . .
H13B H 0.5026 0.5842 0.4383 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4104(4) 0.5670(4) 0.3754(3) 0.0387(13) Uani 1 1 d . . . . .
H14A H 0.3448 0.5499 0.4104 0.046 Uiso 1 1 calc R U . . .
H14B H 0.4266 0.5357 0.3372 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3812(4) 0.6610(4) 0.3461(3) 0.0372(12) Uani 1 1 d . . . . .
H15A H 0.3853 0.6922 0.3805 0.045 Uiso 1 1 calc R U . . .
H15B H 0.3029 0.6751 0.3407 0.045 Uiso 1 1 calc R U . . .
C16 C 0.4111(4) 0.6742(4) 0.1976(3) 0.0346(12) Uani 1 1 d . . . . .
H16A H 0.4389 0.6139 0.1965 0.042 Uiso 1 1 calc R U . . .
H16B H 0.4451 0.7048 0.1518 0.042 Uiso 1 1 calc R U . . .
C17 C 0.8381(4) 0.4643(3) 0.1775(3) 0.0360(12) Uani 1 1 d . . . . .
C18 C 0.9199(5) 0.4529(4) 0.2145(3) 0.0433(14) Uani 1 1 d . . . . .
H18 H 0.8999 0.4657 0.2598 0.052 Uiso 1 1 calc R U . . .
C19 C 1.0311(5) 0.4228(4) 0.1850(3) 0.0480(15) Uani 1 1 d . . . . .
H19 H 1.0868 0.4146 0.2105 0.058 Uiso 1 1 calc R U . . .
C20 C 1.0614(5) 0.4047(4) 0.1191(3) 0.0499(16) Uani 1 1 d . . . . .
H20 H 1.1375 0.3837 0.0993 0.060 Uiso 1 1 calc R U . . .
C21 C 0.9801(5) 0.4172(4) 0.0818(4) 0.0527(17) Uani 1 1 d . . . . .
H21 H 1.0006 0.4055 0.0361 0.063 Uiso 1 1 calc R U . . .
C22 C 0.8677(5) 0.4470(4) 0.1112(3) 0.0429(14) Uani 1 1 d . . . . .
H22 H 0.8120 0.4553 0.0857 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6097(4) 0.4763(4) 0.1704(3) 0.0348(12) Uani 1 1 d . . . . .
C24 C 0.5760(5) 0.3996(4) 0.1939(3) 0.0384(13) Uani 1 1 d . . . . .
H24 H 0.6010 0.3617 0.2322 0.046 Uiso 1 1 calc R U . . .
C25 C 0.5062(5) 0.3783(4) 0.1619(3) 0.0471(15) Uani 1 1 d . . . . .
H25 H 0.4838 0.3258 0.1783 0.056 Uiso 1 1 calc R U . . .
C26 C 0.4695(5) 0.4325(4) 0.1067(3) 0.0465(15) Uani 1 1 d . . . . .
H26 H 0.4207 0.4180 0.0853 0.056 Uiso 1 1 calc R U . . .
C27 C 0.5036(5) 0.5080(4) 0.0823(3) 0.0449(15) Uani 1 1 d . . . . .
H27 H 0.4778 0.5456 0.0442 0.054 Uiso 1 1 calc R U . . .
C28 C 0.5756(5) 0.5300(4) 0.1129(3) 0.0376(13) Uani 1 1 d . . . . .
H28 H 0.6011 0.5812 0.0945 0.045 Uiso 1 1 calc R U . . .
C29 C 0.7416(5) 0.5099(4) 0.4047(3) 0.0369(12) Uani 1 1 d . . . . .
C30 C 0.7387(5) 0.5660(4) 0.4445(3) 0.0469(15) Uani 1 1 d . . . . .
H30 H 0.6911 0.6196 0.4393 0.056 Uiso 1 1 calc R U . . .
C31 C 0.8081(5) 0.5429(5) 0.4938(3) 0.0482(16) Uani 1 1 d . . . . .
H31 H 0.8072 0.5813 0.5214 0.058 Uiso 1 1 calc R U . . .
C32 C 0.8745(6) 0.4669(5) 0.5009(3) 0.0565(19) Uani 1 1 d . . . . .
H32 H 0.9197 0.4516 0.5341 0.068 Uiso 1 1 calc R U . . .
C33 C 0.8781(6) 0.4110(5) 0.4610(4) 0.0571(19) Uani 1 1 d . . . . .
H33 H 0.9266 0.3578 0.4664 0.069 Uiso 1 1 calc R U . . .
C34 C 0.8120(5) 0.4312(4) 0.4129(3) 0.0432(14) Uani 1 1 d . . . . .
H34 H 0.8144 0.3920 0.3857 0.052 Uiso 1 1 calc R U . . .
C35 C 0.4296(4) 0.8107(4) 0.2538(3) 0.0381(13) Uani 1 1 d . . . . .
C36 C 0.4108(5) 0.8622(4) 0.1915(3) 0.0437(14) Uani 1 1 d . . . . .
H36 H 0.4157 0.8385 0.1527 0.052 Uiso 1 1 calc R U . . .
C37 C 0.3847(6) 0.9492(4) 0.1864(5) 0.064(2) Uani 1 1 d . . . . .
H37 H 0.3729 0.9843 0.1436 0.077 Uiso 1 1 calc R U . . .
C38 C 0.3758(7) 0.9845(5) 0.2427(5) 0.073(2) Uani 1 1 d . . . . .
H38 H 0.3584 1.0435 0.2391 0.088 Uiso 1 1 calc R U . . .
C39 C 0.3928(7) 0.9327(5) 0.3035(5) 0.073(2) Uani 1 1 d . . . . .
H39 H 0.3846 0.9565 0.3428 0.088 Uiso 1 1 calc R U . . .
C40 C 0.4212(6) 0.8474(5) 0.3098(4) 0.0577(18) Uani 1 1 d . . . . .
H40 H 0.4352 0.8133 0.3525 0.069 Uiso 1 1 calc R U . . .
C41 C 0.2597(4) 0.6765(3) 0.1165(3) 0.0311(11) Uani 1 1 d . . . . .
C42 C 0.2004(5) 0.6211(4) 0.1105(3) 0.0386(13) Uani 1 1 d . . . . .
H42 H 0.1626 0.5887 0.1510 0.046 Uiso 1 1 calc R U . . .
C43 C 0.1963(5) 0.6128(4) 0.0446(3) 0.0476(15) Uani 1 1 d . . . . .
H43 H 0.1550 0.5749 0.0408 0.057 Uiso 1 1 calc R U . . .
C44 C 0.2511(5) 0.6587(4) -0.0148(3) 0.0475(15) Uani 1 1 d . . . . .
H44 H 0.2465 0.6535 -0.0594 0.057 Uiso 1 1 calc R U . . .
C45 C 0.3131(5) 0.7126(4) -0.0087(3) 0.0471(15) Uani 1 1 d . . . . .
H45 H 0.3524 0.7436 -0.0494 0.056 Uiso 1 1 calc R U . . .
C46 C 0.3184(5) 0.7218(4) 0.0560(3) 0.0379(13) Uani 1 1 d . . . . .
H46 H 0.3616 0.7586 0.0596 0.045 Uiso 1 1 calc R U . . .
C47 C 0.2129(4) 0.6023(4) 0.2600(3) 0.0338(12) Uani 1 1 d . . . . .
C48 C 0.2796(5) 0.5228(4) 0.2584(3) 0.0390(13) Uani 1 1 d . . . . .
H48 H 0.3537 0.5171 0.2305 0.047 Uiso 1 1 calc R U . . .
C49 C 0.2398(5) 0.4522(4) 0.2966(3) 0.0446(14) Uani 1 1 d . . . . .
H49 H 0.2867 0.3984 0.2962 0.054 Uiso 1 1 calc R U . . .
C50 C 0.1296(5) 0.4609(4) 0.3360(3) 0.0465(15) Uani 1 1 d . . . . .
H50 H 0.1007 0.4127 0.3614 0.056 Uiso 1 1 calc R U . . .
C51 C 0.0631(5) 0.5390(4) 0.3380(3) 0.0419(14) Uani 1 1 d . . . . .
H51 H -0.0110 0.5448 0.3657 0.050 Uiso 1 1 calc R U . . .
C52 C 0.1044(5) 0.6090(4) 0.2997(3) 0.0375(13) Uani 1 1 d . . . . .
H52 H 0.0574 0.6627 0.3007 0.045 Uiso 1 1 calc R U . . .
C53 C 0.0193(5) 0.7925(4) 0.4529(3) 0.0439(14) Uani 1 1 d . . . . .
C54 C -0.0862(5) 0.7735(4) 0.4724(3) 0.0470(15) Uani 1 1 d . . . . .
C55 C -0.1446(6) 0.7763(6) 0.5412(4) 0.069(2) Uani 1 1 d . . . . .
H55 H -0.2178 0.7646 0.5565 0.083 Uiso 1 1 calc R U . . .
C56 C -0.0972(7) 0.7957(7) 0.5863(4) 0.090(3) Uani 1 1 d . . . . .
H56 H -0.1372 0.7950 0.6333 0.108 Uiso 1 1 calc R U . . .
C57 C 0.0066(7) 0.8163(7) 0.5659(4) 0.083(3) Uani 1 1 d . . . . .
H57 H 0.0359 0.8318 0.5982 0.100 Uiso 1 1 calc R U . . .
C58 C 0.0690(6) 0.8146(6) 0.4986(4) 0.065(2) Uani 1 1 d . . . . .
C59 C -0.1365(6) 0.7519(5) 0.4211(4) 0.0583(18) Uani 1 1 d . . . . .
H59A H -0.2112 0.7404 0.4443 0.070 Uiso 1 1 calc R U . . .
H59B H -0.1422 0.7989 0.3820 0.070 Uiso 1 1 calc R U . . .
H59C H -0.0886 0.7023 0.4039 0.070 Uiso 1 1 calc R U . . .
C60 C 0.1849(7) 0.8349(7) 0.4734(5) 0.090(3) Uani 1 1 d . . . . .
H60A H 0.2136 0.8298 0.4244 0.108 Uiso 1 1 calc R U . . .
H60B H 0.1812 0.8921 0.4782 0.108 Uiso 1 1 calc R U . . .
H60C H 0.2349 0.7958 0.5013 0.108 Uiso 1 1 calc R U . . .
C61 C -0.0458(5) 1.0749(4) 0.2692(3) 0.0451(14) Uani 1 1 d . . . . .
C62 C -0.0164(6) 1.1503(4) 0.2339(4) 0.0553(17) Uani 1 1 d . . . . .
C63 C -0.0939(7) 1.2211(5) 0.2479(5) 0.069(2) Uani 1 1 d . . . . .
H63 H -0.0796 1.2745 0.2236 0.083 Uiso 1 1 calc R U . . .
C64 C -0.1916(7) 1.2148(5) 0.2966(5) 0.072(2) Uani 1 1 d . . . . .
H64 H -0.2430 1.2646 0.3066 0.087 Uiso 1 1 calc R U . . .
C65 C -0.2177(6) 1.1393(5) 0.3314(4) 0.0629(19) Uani 1 1 d . . . . .
H65 H -0.2869 1.1373 0.3643 0.075 Uiso 1 1 calc R U . . .
C66 C -0.1432(5) 1.0656(4) 0.3189(3) 0.0506(16) Uani 1 1 d . . . . .
C67 C 0.0941(7) 1.1558(6) 0.1829(5) 0.089(3) Uani 1 1 d . . . . .
H67A H 0.1380 1.0994 0.1798 0.107 Uiso 1 1 calc R U . . .
H67B H 0.0808 1.1849 0.1370 0.107 Uiso 1 1 calc R U . . .
H67C H 0.1354 1.1867 0.1988 0.107 Uiso 1 1 calc R U . . .
C68 C -0.1667(8) 0.9801(5) 0.3542(4) 0.082(3) Uani 1 1 d . . . . .
H68A H -0.2391 0.9858 0.3876 0.099 Uiso 1 1 calc R U . . .
H68B H -0.1687 0.9498 0.3193 0.099 Uiso 1 1 calc R U . . .
H68C H -0.1076 0.9492 0.3787 0.099 Uiso 1 1 calc R U . . .
C69 C 0.1806(6) 0.9189(4) -0.0043(3) 0.0504(16) Uani 1 1 d . . . . .
C70 C 0.2683(7) 0.9550(4) -0.0472(3) 0.0541(17) Uani 1 1 d . . . . .
C71 C 0.2787(8) 0.9660(5) -0.1188(4) 0.073(2) Uani 1 1 d . . . . .
H71 H 0.3417 0.9852 -0.1504 0.088 Uiso 1 1 calc R U . . .
C72 C 0.1982(10) 0.9491(6) -0.1433(4) 0.094(3) Uani 1 1 d . . . . .
H72 H 0.2031 0.9608 -0.1921 0.113 Uiso 1 1 calc R U . . .
C73 C 0.1105(10) 0.9158(6) -0.0994(5) 0.096(3) Uani 1 1 d . . . . .
H73 H 0.0570 0.9033 -0.1183 0.115 Uiso 1 1 calc R U . . .
C74 C 0.0985(7) 0.9001(5) -0.0282(4) 0.066(2) Uani 1 1 d . . . . .
C75 C 0.3530(7) 0.9767(5) -0.0198(4) 0.065(2) Uani 1 1 d . . . . .
H75A H 0.4074 1.0014 -0.0587 0.079 Uiso 1 1 calc R U . . .
H75B H 0.3155 1.0171 0.0109 0.079 Uiso 1 1 calc R U . . .
H75C H 0.3917 0.9261 0.0064 0.079 Uiso 1 1 calc R U . . .
C76 C 0.0057(8) 0.8621(6) 0.0225(5) 0.084(3) Uani 1 1 d . . . . .
H76A H 0.0138 0.8567 0.0701 0.101 Uiso 1 1 calc R U . . .
H76B H -0.0666 0.8980 0.0170 0.101 Uiso 1 1 calc R U . . .
H76C H 0.0092 0.8067 0.0137 0.101 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# 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 C9 2.173(6) . ?
Ir1 C8 2.181(6) . ?
Ir1 C4 2.263(5) . ?
Ir1 C5 2.265(6) . ?
Ir1 P2 2.2999(14) . ?
Ir1 P1 2.3285(15) . ?
Ir1 P3 2.3541(14) . ?
Ir2 C3 1.937(6) . ?
Ir2 C2 1.944(6) . ?
Ir2 C1 1.957(5) . ?
Ir2 P4 2.3319(15) . ?
P1 C23 1.836(5) . ?
P1 C17 1.836(6) . ?
P1 C12 1.842(5) . ?
P2 C13 1.820(5) . ?
P2 C12 1.822(6) . ?
P2 C29 1.833(6) . ?
P3 C35 1.832(6) . ?
P3 C15 1.840(5) . ?
P3 C16 1.845(5) . ?
P4 C47 1.830(6) . ?
P4 C41 1.841(5) . ?
P4 C16 1.845(5) . ?
P5 F1 1.530(6) . ?
P5 F5 1.575(5) . ?
P5 F2 1.577(5) . ?
P5 F6 1.579(6) . ?
P5 F4 1.580(5) . ?
P5 F3 1.588(5) . ?
P6 F8 1.571(5) . ?
P6 F7 1.576(4) . ?
P6 F11 1.578(5) . ?
P6 F12 1.579(5) . ?
P6 F10 1.580(5) . ?
P6 F9 1.591(5) . ?
N1 C1 1.155(7) . ?
N1 C53 1.396(7) . ?
N2 C2 1.155(8) . ?
N2 C61 1.418(8) . ?
N3 C3 1.157(7) . ?
N3 C69 1.417(8) . ?
C4 C5 1.391(9) . ?
C4 C11 1.486(8) . ?
C4 H78 0.87(6) . ?
C5 C6 1.504(9) . ?
C5 H77 0.82(5) . ?
C6 C7 1.547(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.530(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.410(9) . ?
C8 H4 1.04(5) . ?
C9 C10 1.530(8) . ?
C9 H3 0.87(5) . ?
C10 C11 1.528(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.519(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.537(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.381(8) . ?
C17 C18 1.390(8) . ?
C18 C19 1.389(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.391(8) . ?
C23 C24 1.393(8) . ?
C24 C25 1.388(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.371(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.374(8) . ?
C29 C34 1.399(8) . ?
C30 C31 1.432(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.341(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.371(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.392(8) . ?
C35 C40 1.391(9) . ?
C36 C37 1.402(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.363(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(10) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.381(8) . ?
C41 C46 1.406(7) . ?
C42 C43 1.396(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.385(8) . ?
C47 C48 1.394(8) . ?
C48 C49 1.381(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.399(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.374(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(8) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.381(8) . ?
C53 C58 1.418(9) . ?
C54 C55 1.400(9) . ?
C54 C59 1.514(9) . ?
C55 C56 1.363(11) . ?
C55 H55 0.9500 . ?
C56 C57 1.373(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.385(10) . ?
C57 H57 0.9500 . ?
C58 C60 1.515(11) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.383(9) . ?
C61 C66 1.382(9) . ?
C62 C63 1.374(10) . ?
C62 C67 1.508(10) . ?
C63 C64 1.369(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.367(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.389(9) . ?
C65 H65 0.9500 . ?
C66 C68 1.506(10) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.385(10) . ?
C69 C74 1.391(10) . ?
C70 C71 1.396(9) . ?
C70 C75 1.490(10) . ?
C71 C72 1.365(12) . ?
C71 H71 0.9500 . ?
C72 C73 1.369(13) . ?
C72 H72 0.9500 . ?
C73 C74 1.380(11) . ?
C73 H73 0.9500 . ?
C74 C76 1.502(11) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 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
C9 Ir1 C8 37.8(2) . . ?
C9 Ir1 C4 77.7(2) . . ?
C8 Ir1 C4 93.5(2) . . ?
C9 Ir1 C5 85.6(2) . . ?
C8 Ir1 C5 78.7(2) . . ?
C4 Ir1 C5 35.8(2) . . ?
C9 Ir1 P2 93.12(17) . . ?
C8 Ir1 P2 97.15(16) . . ?
C4 Ir1 P2 148.80(17) . . ?
C5 Ir1 P2 174.67(18) . . ?
C9 Ir1 P1 111.92(19) . . ?
C8 Ir1 P1 148.57(17) . . ?
C4 Ir1 P1 84.15(18) . . ?
C5 Ir1 P1 113.67(18) . . ?
P2 Ir1 P1 71.61(5) . . ?
C9 Ir1 P3 140.44(19) . . ?
C8 Ir1 P3 102.66(17) . . ?
C4 Ir1 P3 111.93(16) . . ?
C5 Ir1 P3 83.57(17) . . ?
P2 Ir1 P3 94.22(5) . . ?
P1 Ir1 P3 107.29(5) . . ?
C3 Ir2 C2 87.7(2) . . ?
C3 Ir2 C1 168.5(2) . . ?
C2 Ir2 C1 84.0(2) . . ?
C3 Ir2 P4 90.80(18) . . ?
C2 Ir2 P4 178.39(18) . . ?
C1 Ir2 P4 97.43(17) . . ?
C23 P1 C17 103.8(2) . . ?
C23 P1 C12 104.3(3) . . ?
C17 P1 C12 106.1(3) . . ?
C23 P1 Ir1 127.87(19) . . ?
C17 P1 Ir1 116.10(19) . . ?
C12 P1 Ir1 95.62(18) . . ?
C13 P2 C12 105.2(3) . . ?
C13 P2 C29 101.2(2) . . ?
C12 P2 C29 107.4(3) . . ?
C13 P2 Ir1 120.35(19) . . ?
C12 P2 Ir1 97.19(17) . . ?
C29 P2 Ir1 123.50(18) . . ?
C35 P3 C15 101.5(3) . . ?
C35 P3 C16 103.6(3) . . ?
C15 P3 C16 103.8(3) . . ?
C35 P3 Ir1 117.24(19) . . ?
C15 P3 Ir1 117.28(18) . . ?
C16 P3 Ir1 111.70(17) . . ?
C47 P4 C41 101.5(2) . . ?
C47 P4 C16 104.3(3) . . ?
C41 P4 C16 100.8(2) . . ?
C47 P4 Ir2 118.38(19) . . ?
C41 P4 Ir2 114.43(18) . . ?
C16 P4 Ir2 115.12(19) . . ?
F1 P5 F5 93.2(3) . . ?
F1 P5 F2 90.4(4) . . ?
F5 P5 F2 88.2(3) . . ?
F1 P5 F6 177.7(5) . . ?
F5 P5 F6 88.8(3) . . ?
F2 P5 F6 88.6(4) . . ?
F1 P5 F4 92.6(4) . . ?
F5 P5 F4 93.4(3) . . ?
F2 P5 F4 176.5(4) . . ?
F6 P5 F4 88.3(4) . . ?
F1 P5 F3 89.4(4) . . ?
F5 P5 F3 177.3(3) . . ?
F2 P5 F3 91.3(3) . . ?
F6 P5 F3 88.5(4) . . ?
F4 P5 F3 87.0(3) . . ?
F8 P6 F7 90.7(3) . . ?
F8 P6 F11 92.5(3) . . ?
F7 P6 F11 91.4(3) . . ?
F8 P6 F12 89.3(3) . . ?
F7 P6 F12 180.0(4) . . ?
F11 P6 F12 88.7(3) . . ?
F8 P6 F10 178.7(4) . . ?
F7 P6 F10 90.2(3) . . ?
F11 P6 F10 88.5(4) . . ?
F12 P6 F10 89.9(3) . . ?
F8 P6 F9 89.3(3) . . ?
F7 P6 F9 89.3(3) . . ?
F11 P6 F9 178.1(4) . . ?
F12 P6 F9 90.7(3) . . ?
F10 P6 F9 89.7(4) . . ?
C1 N1 C53 171.9(6) . . ?
C2 N2 C61 170.4(7) . . ?
C3 N3 C69 167.7(6) . . ?
N1 C1 Ir2 166.4(5) . . ?
N2 C2 Ir2 177.5(6) . . ?
N3 C3 Ir2 175.7(5) . . ?
C5 C4 C11 124.3(6) . . ?
C5 C4 Ir1 72.2(3) . . ?
C11 C4 Ir1 112.5(4) . . ?
C5 C4 H78 118(4) . . ?
C11 C4 H78 111(4) . . ?
Ir1 C4 H78 112(4) . . ?
C4 C5 C6 123.5(6) . . ?
C4 C5 Ir1 72.1(3) . . ?
C6 C5 Ir1 113.8(4) . . ?
C4 C5 H77 114(4) . . ?
C6 C5 H77 117(4) . . ?
Ir1 C5 H77 105(3) . . ?
C5 C6 C7 114.4(5) . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C6 113.0(6) . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C7 121.4(5) . . ?
C9 C8 Ir1 70.8(3) . . ?
C7 C8 Ir1 113.9(4) . . ?
C9 C8 H4 122(3) . . ?
C7 C8 H4 108(3) . . ?
Ir1 C8 H4 116(3) . . ?
C8 C9 C10 123.0(6) . . ?
C8 C9 Ir1 71.4(3) . . ?
C10 C9 Ir1 115.6(4) . . ?
C8 C9 H3 122(3) . . ?
C10 C9 H3 107(3) . . ?
Ir1 C9 H3 113(3) . . ?
C11 C10 C9 113.7(5) . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C4 C11 C10 112.2(5) . . ?
C4 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C4 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
P2 C12 P1 95.3(3) . . ?
P2 C12 H12A 112.7 . . ?
P1 C12 H12A 112.7 . . ?
P2 C12 H12B 112.7 . . ?
P1 C12 H12B 112.7 . . ?
H12A C12 H12B 110.2 . . ?
C14 C13 P2 113.9(4) . . ?
C14 C13 H13A 108.8 . . ?
P2 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
P2 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 C15 113.1(5) . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 P3 114.8(4) . . ?
C14 C15 H15A 108.6 . . ?
P3 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
P3 C15 H15B 108.6 . . ?
H15A C15 H15B 107.5 . . ?
P3 C16 P4 123.8(3) . . ?
P3 C16 H16A 106.4 . . ?
P4 C16 H16A 106.4 . . ?
P3 C16 H16B 106.4 . . ?
P4 C16 H16B 106.4 . . ?
H16A C16 H16B 106.4 . . ?
C22 C17 C18 120.0(5) . . ?
C22 C17 P1 121.0(4) . . ?
C18 C17 P1 118.8(4) . . ?
C17 C18 C19 119.8(6) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 120.7(6) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.6(6) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 120.2(6) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 119.8(6) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C28 C23 C24 119.2(5) . . ?
C28 C23 P1 119.2(4) . . ?
C24 C23 P1 121.6(4) . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.3(6) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 119.7(6) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 120.9(6) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 119.4(6) . . ?
C23 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 C34 119.8(5) . . ?
C30 C29 P2 117.6(5) . . ?
C34 C29 P2 122.6(5) . . ?
C29 C30 C31 119.3(6) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 119.7(6) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 121.0(6) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C34 120.7(7) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C29 119.4(7) . . ?
C33 C34 H34 120.3 . . ?
C29 C34 H34 120.3 . . ?
C36 C35 C40 118.7(6) . . ?
C36 C35 P3 121.5(5) . . ?
C40 C35 P3 119.7(5) . . ?
C35 C36 C37 119.6(7) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 120.8(7) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C39 C38 C37 118.4(7) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C38 C39 C40 122.2(8) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C39 C40 C35 120.1(7) . . ?
C39 C40 H40 119.9 . . ?
C35 C40 H40 119.9 . . ?
C42 C41 C46 119.4(5) . . ?
C42 C41 P4 121.3(4) . . ?
C46 C41 P4 119.3(4) . . ?
C41 C42 C43 119.8(5) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 121.1(6) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 119.0(6) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C46 C45 C44 120.9(6) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C41 119.7(6) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
C52 C47 C48 118.5(5) . . ?
C52 C47 P4 119.9(4) . . ?
C48 C47 P4 121.1(4) . . ?
C49 C48 C47 121.1(5) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C50 119.2(6) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C51 C50 C49 120.2(6) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 119.9(5) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C51 C52 C47 121.1(5) . . ?
C51 C52 H52 119.4 . . ?
C47 C52 H52 119.4 . . ?
C54 C53 N1 119.3(5) . . ?
C54 C53 C58 123.3(6) . . ?
N1 C53 C58 117.4(6) . . ?
C53 C54 C55 117.0(6) . . ?
C53 C54 C59 121.2(6) . . ?
C55 C54 C59 121.7(6) . . ?
C56 C55 C54 120.6(7) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 121.9(7) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
C56 C57 C58 120.4(8) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C57 C58 C53 116.8(7) . . ?
C57 C58 C60 122.9(7) . . ?
C53 C58 C60 120.3(6) . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 125.4(6) . . ?
C62 C61 N2 117.2(6) . . ?
C66 C61 N2 117.4(6) . . ?
C63 C62 C61 116.3(7) . . ?
C63 C62 C67 121.1(7) . . ?
C61 C62 C67 122.6(7) . . ?
C64 C63 C62 120.2(7) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C63 122.1(7) . . ?
C65 C64 H64 118.9 . . ?
C63 C64 H64 118.9 . . ?
C64 C65 C66 120.2(7) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C61 C66 C65 115.7(6) . . ?
C61 C66 C68 120.9(6) . . ?
C65 C66 C68 123.4(7) . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C74 123.9(6) . . ?
C70 C69 N3 118.1(6) . . ?
C74 C69 N3 118.0(6) . . ?
C69 C70 C71 116.9(7) . . ?
C69 C70 C75 122.6(6) . . ?
C71 C70 C75 120.4(7) . . ?
C72 C71 C70 119.8(8) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C71 C72 C73 121.6(8) . . ?
C71 C72 H72 119.2 . . ?
C73 C72 H72 119.2 . . ?
C72 C73 C74 121.0(9) . . ?
C72 C73 H73 119.5 . . ?
C74 C73 H73 119.5 . . ?
C73 C74 C69 116.4(8) . . ?
C73 C74 C76 123.6(8) . . ?
C69 C74 C76 120.0(7) . . ?
C70 C75 H75A 109.5 . . ?
C70 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C70 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 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
C11 C4 C5 C6 1.5(9) . . . . ?
Ir1 C4 C5 C6 107.1(6) . . . . ?
C11 C4 C5 Ir1 -105.5(5) . . . . ?
C4 C5 C6 C7 -90.0(7) . . . . ?
Ir1 C5 C6 C7 -6.5(7) . . . . ?
C5 C6 C7 C8 22.6(8) . . . . ?
C6 C7 C8 C9 52.7(8) . . . . ?
C6 C7 C8 Ir1 -28.6(7) . . . . ?
C7 C8 C9 C10 2.1(9) . . . . ?
Ir1 C8 C9 C10 109.0(5) . . . . ?
C7 C8 C9 Ir1 -106.9(5) . . . . ?
C8 C9 C10 C11 -93.0(7) . . . . ?
Ir1 C9 C10 C11 -9.4(7) . . . . ?
C5 C4 C11 C10 51.4(8) . . . . ?
Ir1 C4 C11 C10 -31.8(6) . . . . ?
C9 C10 C11 C4 27.1(8) . . . . ?
C13 P2 C12 P1 128.7(3) . . . . ?
C29 P2 C12 P1 -124.0(3) . . . . ?
Ir1 P2 C12 P1 4.5(2) . . . . ?
C23 P1 C12 P2 -135.9(3) . . . . ?
C17 P1 C12 P2 114.8(3) . . . . ?
Ir1 P1 C12 P2 -4.4(2) . . . . ?
C12 P2 C13 C14 -68.1(5) . . . . ?
C29 P2 C13 C14 -179.9(4) . . . . ?
Ir1 P2 C13 C14 40.0(5) . . . . ?
P2 C13 C14 C15 -77.0(6) . . . . ?
C13 C14 C15 P3 78.1(5) . . . . ?
C35 P3 C15 C14 -169.5(4) . . . . ?
C16 P3 C15 C14 83.3(4) . . . . ?
Ir1 P3 C15 C14 -40.4(5) . . . . ?
C35 P3 C16 P4 -62.7(4) . . . . ?
C15 P3 C16 P4 42.9(4) . . . . ?
Ir1 P3 C16 P4 170.2(3) . . . . ?
C47 P4 C16 P3 -84.8(4) . . . . ?
C41 P4 C16 P3 170.2(4) . . . . ?
Ir2 P4 C16 P3 46.6(4) . . . . ?
C23 P1 C17 C22 26.1(6) . . . . ?
C12 P1 C17 C22 135.8(5) . . . . ?
Ir1 P1 C17 C22 -119.5(5) . . . . ?
C23 P1 C17 C18 -158.6(5) . . . . ?
C12 P1 C17 C18 -48.9(5) . . . . ?
Ir1 P1 C17 C18 55.9(5) . . . . ?
C22 C17 C18 C19 -1.1(9) . . . . ?
P1 C17 C18 C19 -176.5(5) . . . . ?
C17 C18 C19 C20 0.5(10) . . . . ?
C18 C19 C20 C21 0.4(10) . . . . ?
C19 C20 C21 C22 -0.8(10) . . . . ?
C18 C17 C22 C21 0.7(9) . . . . ?
P1 C17 C22 C21 176.0(5) . . . . ?
C20 C21 C22 C17 0.3(10) . . . . ?
C17 P1 C23 C28 -96.0(5) . . . . ?
C12 P1 C23 C28 153.1(4) . . . . ?
Ir1 P1 C23 C28 44.0(5) . . . . ?
C17 P1 C23 C24 86.6(5) . . . . ?
C12 P1 C23 C24 -24.3(5) . . . . ?
Ir1 P1 C23 C24 -133.4(4) . . . . ?
C28 C23 C24 C25 -2.1(8) . . . . ?
P1 C23 C24 C25 175.3(4) . . . . ?
C23 C24 C25 C26 -0.1(9) . . . . ?
C24 C25 C26 C27 1.0(9) . . . . ?
C25 C26 C27 C28 0.3(9) . . . . ?
C24 C23 C28 C27 3.4(8) . . . . ?
P1 C23 C28 C27 -174.0(4) . . . . ?
C26 C27 C28 C23 -2.6(8) . . . . ?
C13 P2 C29 C30 -66.2(5) . . . . ?
C12 P2 C29 C30 -176.3(4) . . . . ?
Ir1 P2 C29 C30 72.3(5) . . . . ?
C13 P2 C29 C34 109.7(5) . . . . ?
C12 P2 C29 C34 -0.3(5) . . . . ?
Ir1 P2 C29 C34 -111.7(5) . . . . ?
C34 C29 C30 C31 0.0(8) . . . . ?
P2 C29 C30 C31 176.1(4) . . . . ?
C29 C30 C31 C32 -0.4(9) . . . . ?
C30 C31 C32 C33 0.8(10) . . . . ?
C31 C32 C33 C34 -0.9(10) . . . . ?
C32 C33 C34 C29 0.6(9) . . . . ?
C30 C29 C34 C33 -0.2(9) . . . . ?
P2 C29 C34 C33 -176.1(5) . . . . ?
C15 P3 C35 C36 -135.7(5) . . . . ?
C16 P3 C35 C36 -28.3(5) . . . . ?
Ir1 P3 C35 C36 95.2(5) . . . . ?
C15 P3 C35 C40 47.6(6) . . . . ?
C16 P3 C35 C40 155.0(5) . . . . ?
Ir1 P3 C35 C40 -81.5(5) . . . . ?
C40 C35 C36 C37 0.3(9) . . . . ?
P3 C35 C36 C37 -176.4(5) . . . . ?
C35 C36 C37 C38 -0.9(10) . . . . ?
C36 C37 C38 C39 -0.2(12) . . . . ?
C37 C38 C39 C40 1.9(13) . . . . ?
C38 C39 C40 C35 -2.4(13) . . . . ?
C36 C35 C40 C39 1.3(10) . . . . ?
P3 C35 C40 C39 178.1(6) . . . . ?
C47 P4 C41 C42 18.9(5) . . . . ?
C16 P4 C41 C42 126.1(5) . . . . ?
Ir2 P4 C41 C42 -109.8(4) . . . . ?
C47 P4 C41 C46 -163.2(4) . . . . ?
C16 P4 C41 C46 -56.0(5) . . . . ?
Ir2 P4 C41 C46 68.1(4) . . . . ?
C46 C41 C42 C43 -2.2(8) . . . . ?
P4 C41 C42 C43 175.7(5) . . . . ?
C41 C42 C43 C44 0.4(9) . . . . ?
C42 C43 C44 C45 1.3(10) . . . . ?
C43 C44 C45 C46 -1.3(10) . . . . ?
C44 C45 C46 C41 -0.5(9) . . . . ?
C42 C41 C46 C45 2.2(8) . . . . ?
P4 C41 C46 C45 -175.7(5) . . . . ?
C41 P4 C47 C52 -104.5(5) . . . . ?
C16 P4 C47 C52 151.1(5) . . . . ?
Ir2 P4 C47 C52 21.6(5) . . . . ?
C41 P4 C47 C48 66.9(5) . . . . ?
C16 P4 C47 C48 -37.5(5) . . . . ?
Ir2 P4 C47 C48 -166.9(4) . . . . ?
C52 C47 C48 C49 -1.5(9) . . . . ?
P4 C47 C48 C49 -173.1(5) . . . . ?
C47 C48 C49 C50 1.8(9) . . . . ?
C48 C49 C50 C51 -1.9(9) . . . . ?
C49 C50 C51 C52 1.6(9) . . . . ?
C50 C51 C52 C47 -1.2(9) . . . . ?
C48 C47 C52 C51 1.1(8) . . . . ?
P4 C47 C52 C51 172.8(4) . . . . ?
N1 C53 C54 C55 -179.6(6) . . . . ?
C58 C53 C54 C55 -0.4(11) . . . . ?
N1 C53 C54 C59 -0.3(10) . . . . ?
C58 C53 C54 C59 178.8(7) . . . . ?
C53 C54 C55 C56 -1.0(12) . . . . ?
C59 C54 C55 C56 179.8(8) . . . . ?
C54 C55 C56 C57 2.5(16) . . . . ?
C55 C56 C57 C58 -2.7(17) . . . . ?
C56 C57 C58 C53 1.2(14) . . . . ?
C56 C57 C58 C60 -178.7(10) . . . . ?
C54 C53 C58 C57 0.3(12) . . . . ?
N1 C53 C58 C57 179.5(7) . . . . ?
C54 C53 C58 C60 -179.7(8) . . . . ?
N1 C53 C58 C60 -0.6(11) . . . . ?
C66 C61 C62 C63 -3.1(11) . . . . ?
N2 C61 C62 C63 176.8(6) . . . . ?
C66 C61 C62 C67 176.7(8) . . . . ?
N2 C61 C62 C67 -3.3(11) . . . . ?
C61 C62 C63 C64 2.8(11) . . . . ?
C67 C62 C63 C64 -177.1(8) . . . . ?
C62 C63 C64 C65 -2.0(13) . . . . ?
C63 C64 C65 C66 1.3(13) . . . . ?
C62 C61 C66 C65 2.4(11) . . . . ?
N2 C61 C66 C65 -177.6(6) . . . . ?
C62 C61 C66 C68 -179.9(7) . . . . ?
N2 C61 C66 C68 0.1(10) . . . . ?
C64 C65 C66 C61 -1.3(11) . . . . ?
C64 C65 C66 C68 -178.9(8) . . . . ?
C3 N3 C69 C70 -114(3) . . . . ?
C3 N3 C69 C74 66(3) . . . . ?
C74 C69 C70 C71 -5.6(11) . . . . ?
N3 C69 C70 C71 174.2(6) . . . . ?
C74 C69 C70 C75 178.1(7) . . . . ?
N3 C69 C70 C75 -2.2(10) . . . . ?
C69 C70 C71 C72 6.3(12) . . . . ?
C75 C70 C71 C72 -177.3(8) . . . . ?
C70 C71 C72 C73 -4.7(16) . . . . ?
C71 C72 C73 C74 1.8(17) . . . . ?
C72 C73 C74 C69 -0.8(15) . . . . ?
C72 C73 C74 C76 -178.7(10) . . . . ?
C70 C69 C74 C73 2.9(12) . . . . ?
N3 C69 C74 C73 -176.9(8) . . . . ?
C70 C69 C74 C76 -179.2(8) . . . . ?
N3 C69 C74 C76 1.1(11) . . . . ?

#==============================================================================

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




loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.184 0.000 0.500 451 24 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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__compound6
_database_code_depnum_ccdc_archive 'CCDC 1430890'
_audit_update_record             
;
2016-01-25 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C79.5 H85 Cl F12 Ir2 N4 O2 P6'
_chemical_formula_moiety         'C79.5 H85 Cl F12 Ir2 N4 O2 P6'
_chemical_formula_weight         1962.29
_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                   13.7832(17)
_cell_length_b                   14.612(2)
_cell_length_c                   21.817(3)
_cell_angle_alpha                81.004(6)
_cell_angle_beta                 74.071(5)
_cell_angle_gamma                81.207(6)
_cell_volume                     4145.3(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12442
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.51
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.032
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1950.00
_exptl_absorpt_coefficient_mu    3.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_T_max  0.896

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

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            50204
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         3.095
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             18838
_reflns_number_gt                14795
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# 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).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1774
_refine_ls_wR_factor_gt          0.1624
_refine_ls_number_restraints     11
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         18838
_refine_ls_number_parameters     999
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1062P)²+5.1580P] 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          0.013
_refine_diff_density_max         3.77
_refine_diff_density_min         -3.65
_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)
;
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)
;
Ir Ir -1.4442 7.9887
;
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 0.61871(2) 0.65031(2) 0.25816(2) 0.03937(9) Uani 1 1 d . . . . .
Ir2 Ir 0.43420(2) 0.75676(2) 0.25137(2) 0.04202(9) Uani 1 1 d . . . . .
Cl1 Cl 0.3135(4) 0.9345(5) 0.4675(4) 0.120(2) Uani 0.5 1 d . . P . .
Cl2 Cl 0.1140(6) 1.0090(7) 0.5321(6) 0.213(6) Uani 0.5 1 d . . P . .
P1 P 0.51644(13) 0.88569(12) 0.20765(7) 0.0467(4) Uani 1 1 d . . . . .
P2 P 0.64592(12) 0.78385(12) 0.29340(7) 0.0441(3) Uani 1 1 d . . . . .
P3 P 0.52614(11) 0.59181(11) 0.35955(7) 0.0393(3) Uani 1 1 d . . . . .
P4 P 0.33882(10) 0.64322(10) 0.31203(6) 0.0361(3) Uani 1 1 d . . . . .
P5 P 0.26716(14) 0.30791(12) 0.44278(8) 0.0492(4) Uani 1 1 d . . . . .
P6 P 0.7859(6) 0.1788(8) 0.0991(5) 0.126(4) Uani 0.5 1 d . . P . .
P7 P 0.7979(6) 0.2408(8) 0.0634(5) 0.135(4) Uani 0.5 1 d D . P . .
F1 F 0.2105(5) 0.4010(4) 0.4172(3) 0.1000(19) Uani 1 1 d . . . . .
F2 F 0.3281(5) 0.2157(4) 0.4684(3) 0.1000(19) Uani 1 1 d . . . . .
F3 F 0.2086(10) 0.2471(8) 0.4159(6) 0.062(3) Uani 0.5 1 d . . P . .
F4 F 0.1803(12) 0.3072(13) 0.5049(7) 0.098(5) Uani 0.5 1 d . . P . .
F5 F 0.3270(14) 0.3720(10) 0.4684(6) 0.069(4) Uani 0.5 1 d . . P . .
F6 F 0.3563(9) 0.3107(10) 0.3787(6) 0.074(3) Uani 0.5 1 d . . P . .
F7 F 0.1706(15) 0.2536(17) 0.4547(14) 0.162(10) Uani 0.5 1 d . . P . .
F8 F 0.2334(17) 0.3201(12) 0.5165(7) 0.120(6) Uani 0.5 1 d . . P . .
F9 F 0.359(2) 0.3571(19) 0.4427(14) 0.175(13) Uani 0.5 1 d . . P . .
F10 F 0.294(3) 0.2874(16) 0.3727(8) 0.214(16) Uani 0.5 1 d . . P . .
F11 F 0.8812(13) 0.2777(16) 0.0012(7) 0.221(3) Uani 0.5 1 d D . P . .
F12 F 0.8590(8) 0.1523(11) 0.0346(8) 0.221(3) Uani 1 1 d . . . . .
F13 F 0.7502(8) 0.3069(10) 0.1046(7) 0.221(3) Uani 1 1 d . . . . .
F14 F 0.7744(16) 0.3161(13) 0.0046(7) 0.221(3) Uani 0.5 1 d D . P . .
F15 F 0.7038(8) 0.1947(10) 0.0601(7) 0.221(3) Uani 1 1 d . . . . .
F16 F 0.8102(17) 0.068(2) 0.0935(15) 0.221(3) Uani 0.5 1 d . . P . .
F18 F 0.8676(8) 0.1908(10) 0.1211(7) 0.221(3) Uani 1 1 d . . . . .
F20 F 0.7136(17) 0.163(2) 0.1479(15) 0.221(3) Uani 0.5 1 d . . P . .
O1 O -0.0029(10) 0.6642(9) 0.1073(6) 0.281(12) Uani 1 1 d D . . . .
H1 H 0.0591 0.6664 0.0892 0.338 Uiso 1 1 calc R U . . .
O2 O 0.6556(10) 0.0652(11) 0.3376(7) 0.201(6) Uani 1 1 d D . . . .
H2 H 0.6526 0.0182 0.3654 0.241 Uiso 1 1 calc R U . . .
N1 N 0.8131(4) 0.5229(4) 0.2764(2) 0.0463(13) Uani 1 1 d . U . . .
N2 N 0.5326(4) 0.5159(5) 0.1927(3) 0.0581(15) Uani 1 1 d . . . . .
N3 N 0.7375(4) 0.7092(5) 0.1167(2) 0.0523(13) Uani 1 1 d . . . . .
N4 N 0.2441(4) 0.8720(4) 0.2326(3) 0.0510(14) Uani 1 1 d . . . . .
C1 C 0.7467(5) 0.5699(5) 0.2703(3) 0.0479(15) Uani 1 1 d . . . . .
C2 C 0.5619(5) 0.5636(5) 0.2195(3) 0.0470(14) Uani 1 1 d . . . . .
C3 C 0.6905(5) 0.6951(5) 0.1682(3) 0.0481(14) Uani 1 1 d . . . . .
C4 C 0.3151(6) 0.8279(5) 0.2376(4) 0.0578(18) Uani 1 1 d . . . . .
C5 C 0.6320(5) 0.8849(5) 0.2351(3) 0.0487(15) Uani 1 1 d . . . . .
H5A H 0.6922 0.8835 0.1979 0.058 Uiso 1 1 calc R U . . .
H5B H 0.6276 0.9425 0.2547 0.058 Uiso 1 1 calc R U . . .
C6 C 0.5593(5) 0.8174(5) 0.3676(3) 0.0501(14) Uani 1 1 d . . . . .
H6A H 0.5826 0.8717 0.3791 0.060 Uiso 1 1 calc R U . . .
H6B H 0.4913 0.8375 0.3600 0.060 Uiso 1 1 calc R U . . .
C7 C 0.5496(5) 0.7404(5) 0.4247(3) 0.0537(16) Uani 1 1 d . . . . .
H7A H 0.6181 0.7082 0.4251 0.064 Uiso 1 1 calc R U . . .
H7B H 0.5220 0.7694 0.4649 0.064 Uiso 1 1 calc R U . . .
C8 C 0.4814(5) 0.6686(5) 0.4230(3) 0.0471(14) Uani 1 1 d . . . . .
H8A H 0.4150 0.7024 0.4191 0.057 Uiso 1 1 calc R U . . .
H8B H 0.4693 0.6289 0.4648 0.057 Uiso 1 1 calc R U . . .
C9 C 0.4103(4) 0.5507(4) 0.3563(3) 0.0393(12) Uani 1 1 d . . . . .
H9A H 0.3682 0.5349 0.4004 0.047 Uiso 1 1 calc R U . . .
H9B H 0.4269 0.4938 0.3344 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4409(5) 0.9953(5) 0.2284(4) 0.0576(17) Uani 1 1 d . . . . .
C11 C 0.4374(7) 1.0296(6) 0.2866(4) 0.072(2) Uani 1 1 d . . . . .
H11 H 0.4782 0.9980 0.3138 0.086 Uiso 1 1 calc R U . . .
C12 C 0.3726(8) 1.1112(7) 0.3031(5) 0.090(3) Uani 1 1 d . . . . .
H12 H 0.3678 1.1334 0.3426 0.108 Uiso 1 1 calc R U . . .
C13 C 0.3175(8) 1.1579(7) 0.2637(6) 0.091(3) Uani 1 1 d . . . . .
H13 H 0.2753 1.2135 0.2753 0.109 Uiso 1 1 calc R U . . .
C14 C 0.3208(9) 1.1271(7) 0.2073(6) 0.096(3) Uani 1 1 d . . . . .
H14 H 0.2810 1.1612 0.1801 0.116 Uiso 1 1 calc R U . . .
C15 C 0.3820(7) 1.0465(6) 0.1895(5) 0.078(3) Uani 1 1 d . . . . .
H15 H 0.3838 1.0257 0.1501 0.094 Uiso 1 1 calc R U . . .
C16 C 0.5597(5) 0.9104(5) 0.1209(3) 0.0565(17) Uani 1 1 d . . . . .
C17 C 0.6119(7) 0.9848(7) 0.0921(4) 0.081(3) Uani 1 1 d . . . . .
H17 H 0.6220 1.0269 0.1182 0.097 Uiso 1 1 calc R U . . .
C18 C 0.6498(9) 1.0006(9) 0.0277(5) 0.100(4) Uani 1 1 d . . . . .
H18 H 0.6886 1.0511 0.0092 0.120 Uiso 1 1 calc R U . . .
C19 C 0.6322(8) 0.9454(9) -0.0089(5) 0.096(4) Uani 1 1 d . . . . .
H19 H 0.6578 0.9579 -0.0541 0.115 Uiso 1 1 calc R U . . .
C20 C 0.5773(9) 0.8681(8) 0.0156(5) 0.093(3) Uani 1 1 d . . . . .
H20 H 0.5655 0.8291 -0.0119 0.111 Uiso 1 1 calc R U . . .
C21 C 0.5404(7) 0.8512(6) 0.0832(4) 0.069(2) Uani 1 1 d . . . . .
H21 H 0.5030 0.7999 0.1023 0.082 Uiso 1 1 calc R U . . .
C22 C 0.7736(5) 0.7871(5) 0.3016(3) 0.0488(14) Uani 1 1 d . . . . .
C23 C 0.7917(5) 0.8074(5) 0.3585(3) 0.0541(16) Uani 1 1 d . . . . .
H23 H 0.7367 0.8200 0.3945 0.065 Uiso 1 1 calc R U . . .
C24 C 0.8905(5) 0.8086(5) 0.3609(4) 0.0585(17) Uani 1 1 d . . . . .
H24 H 0.9032 0.8186 0.3998 0.070 Uiso 1 1 calc R U . . .
C25 C 0.9690(6) 0.7960(5) 0.3095(4) 0.0625(19) Uani 1 1 d . . . . .
H25 H 1.0362 0.7981 0.3122 0.075 Uiso 1 1 calc R U . . .
C26 C 0.9525(6) 0.7798(7) 0.2524(4) 0.068(2) Uani 1 1 d . . . . .
H26 H 1.0079 0.7730 0.2156 0.082 Uiso 1 1 calc R U . . .
C27 C 0.8546(5) 0.7735(6) 0.2493(3) 0.0609(19) Uani 1 1 d . . . . .
H27 H 0.8434 0.7597 0.2108 0.073 Uiso 1 1 calc R U . . .
C28 C 0.5952(4) 0.4889(5) 0.3942(3) 0.0477(14) Uani 1 1 d . . . . .
C29 C 0.5916(6) 0.4009(6) 0.3791(4) 0.073(2) Uani 1 1 d . . . . .
H29 H 0.5465 0.3922 0.3550 0.088 Uiso 1 1 calc R U . . .
C30 C 0.6547(8) 0.3252(7) 0.3996(4) 0.090(3) Uani 1 1 d . . . . .
H30 H 0.6530 0.2652 0.3886 0.108 Uiso 1 1 calc R U . . .
C31 C 0.7195(6) 0.3358(8) 0.4353(4) 0.076(3) Uani 1 1 d . . . . .
H31 H 0.7630 0.2839 0.4483 0.092 Uiso 1 1 calc R U . . .
C32 C 0.7205(5) 0.4223(7) 0.4520(3) 0.065(2) Uani 1 1 d . . . . .
H32 H 0.7639 0.4302 0.4774 0.078 Uiso 1 1 calc R U . . .
C33 C 0.6583(5) 0.4981(6) 0.4320(3) 0.0595(18) Uani 1 1 d . . . . .
H33 H 0.6589 0.5574 0.4444 0.071 Uiso 1 1 calc R U . . .
C34 C 0.2318(4) 0.6839(4) 0.3755(3) 0.0405(12) Uani 1 1 d . . . . .
C35 C 0.2211(5) 0.7734(5) 0.3921(3) 0.0536(15) Uani 1 1 d . . . . .
H35 H 0.2705 0.8143 0.3705 0.064 Uiso 1 1 calc R U . . .
C36 C 0.1375(7) 0.8039(6) 0.4410(4) 0.073(2) Uani 1 1 d . . . . .
H36 H 0.1299 0.8654 0.4521 0.088 Uiso 1 1 calc R U . . .
C37 C 0.0670(6) 0.7444(7) 0.4724(4) 0.070(2) Uani 1 1 d . . . . .
H37 H 0.0109 0.7651 0.5056 0.084 Uiso 1 1 calc R U . . .
C38 C 0.0761(5) 0.6553(6) 0.4568(3) 0.0605(18) Uani 1 1 d . . . . .
H38 H 0.0263 0.6150 0.4788 0.073 Uiso 1 1 calc R U . . .
C39 C 0.1582(4) 0.6244(5) 0.4086(3) 0.0475(14) Uani 1 1 d . . . . .
H39 H 0.1648 0.5628 0.3979 0.057 Uiso 1 1 calc R U . . .
C40 C 0.2765(4) 0.5792(4) 0.2712(3) 0.0392(12) Uani 1 1 d . . . . .
C41 C 0.2063(7) 0.6309(5) 0.2410(5) 0.073(2) Uani 1 1 d . . . . .
H41 H 0.1937 0.6965 0.2417 0.088 Uiso 1 1 calc R U . . .
C42 C 0.1537(7) 0.5871(6) 0.2096(5) 0.077(2) Uani 1 1 d . . . . .
H42 H 0.1039 0.6231 0.1902 0.092 Uiso 1 1 calc R U . . .
C43 C 0.1730(5) 0.4931(5) 0.2063(4) 0.0582(17) Uani 1 1 d . . . . .
H43 H 0.1400 0.4641 0.1829 0.070 Uiso 1 1 calc R U . . .
C44 C 0.2398(5) 0.4423(5) 0.2370(4) 0.0605(17) Uani 1 1 d . . . . .
H44 H 0.2521 0.3766 0.2362 0.073 Uiso 1 1 calc R U . . .
C45 C 0.2910(5) 0.4845(5) 0.2697(4) 0.0542(16) Uani 1 1 d . . . . .
H45 H 0.3369 0.4471 0.2914 0.065 Uiso 1 1 calc R U . . .
C46 C 0.8913(5) 0.4477(5) 0.2929(3) 0.0500(15) Uani 1 1 d . U . . .
C47 C 0.9442(5) 0.4590(6) 0.3361(3) 0.0586(18) Uani 1 1 d . . . . .
C48 C 1.0132(5) 0.3855(7) 0.3510(4) 0.068(2) Uani 1 1 d . . . . .
H48 H 1.0497 0.3908 0.3812 0.081 Uiso 1 1 calc R U . . .
C49 C 1.0301(6) 0.3039(8) 0.3223(5) 0.083(3) Uani 1 1 d . . . . .
H49 H 1.0779 0.2539 0.3326 0.099 Uiso 1 1 calc R U . . .
C50 C 0.9781(7) 0.2965(7) 0.2797(6) 0.088(3) Uani 1 1 d . . . . .
H50 H 0.9911 0.2402 0.2607 0.105 Uiso 1 1 calc R U . . .
C51 C 0.9065(6) 0.3661(7) 0.2617(4) 0.071(2) Uani 1 1 d . . . . .
C52 C 0.9275(6) 0.5490(6) 0.3661(4) 0.0634(19) Uani 1 1 d . . . . .
H52A H 0.9714 0.5439 0.3953 0.076 Uiso 1 1 calc R U . . .
H52B H 0.9441 0.6010 0.3322 0.076 Uiso 1 1 calc R U . . .
H52C H 0.8563 0.5602 0.3901 0.076 Uiso 1 1 calc R U . . .
C53 C 0.8478(8) 0.3577(8) 0.2160(5) 0.098(3) Uani 1 1 d . . . . .
H53A H 0.8025 0.4155 0.2111 0.117 Uiso 1 1 calc R U . . .
H53B H 0.8944 0.3469 0.1743 0.117 Uiso 1 1 calc R U . . .
H53C H 0.8073 0.3053 0.2323 0.117 Uiso 1 1 calc R U . . .
C54 C 0.4978(5) 0.4624(6) 0.1565(3) 0.062(2) Uani 1 1 d . . . . .
C55 C 0.5094(6) 0.3647(7) 0.1699(4) 0.071(2) Uani 1 1 d . . . . .
C56 C 0.4732(7) 0.3185(8) 0.1319(4) 0.082(3) Uani 1 1 d . . . . .
H56 H 0.4788 0.2523 0.1394 0.098 Uiso 1 1 calc R U . . .
C57 C 0.4300(8) 0.3619(9) 0.0844(5) 0.094(3) Uani 1 1 d . . . . .
H57 H 0.4085 0.3267 0.0585 0.113 Uiso 1 1 calc R U . . .
C58 C 0.4182(7) 0.4554(10) 0.0748(4) 0.092(3) Uani 1 1 d . . . . .
H58 H 0.3856 0.4852 0.0426 0.110 Uiso 1 1 calc R U . . .
C59 C 0.4515(6) 0.5113(7) 0.1096(3) 0.069(2) Uani 1 1 d . . . . .
C60 C 0.5558(9) 0.3163(8) 0.2225(4) 0.091(3) Uani 1 1 d . . . . .
H60A H 0.5761 0.3627 0.2430 0.110 Uiso 1 1 calc R U . . .
H60B H 0.5061 0.2806 0.2545 0.110 Uiso 1 1 calc R U . . .
H60C H 0.6156 0.2738 0.2046 0.110 Uiso 1 1 calc R U . . .
C61 C 0.4366(8) 0.6153(8) 0.0986(4) 0.089(3) Uani 1 1 d . . . . .
H61A H 0.4653 0.6408 0.1278 0.106 Uiso 1 1 calc R U . . .
H61B H 0.4708 0.6365 0.0541 0.106 Uiso 1 1 calc R U . . .
H61C H 0.3638 0.6369 0.1067 0.106 Uiso 1 1 calc R U . . .
C62 C 0.7877(5) 0.7160(6) 0.0499(3) 0.062(2) Uani 1 1 d . . . . .
C63 C 0.8436(6) 0.7893(7) 0.0230(4) 0.074(2) Uani 1 1 d . . . . .
C64 C 0.8861(8) 0.7932(11) -0.0446(6) 0.120(5) Uani 1 1 d . . . . .
H64 H 0.9240 0.8430 -0.0667 0.144 Uiso 1 1 calc R U . . .
C65 C 0.8727(9) 0.7242(12) -0.0791(5) 0.114(5) Uani 1 1 d . . . . .
H65 H 0.9020 0.7273 -0.1241 0.137 Uiso 1 1 calc R U . . .
C66 C 0.8202(7) 0.6560(11) -0.0492(4) 0.110(4) Uani 1 1 d . . . . .
H66 H 0.8119 0.6107 -0.0736 0.132 Uiso 1 1 calc R U . . .
C67 C 0.7755(6) 0.6463(8) 0.0167(3) 0.077(3) Uani 1 1 d . . . . .
C68 C 0.8616(8) 0.8560(8) 0.0616(6) 0.102(4) Uani 1 1 d . . . . .
H68A H 0.9030 0.9025 0.0333 0.123 Uiso 1 1 calc R U . . .
H68B H 0.7964 0.8874 0.0841 0.123 Uiso 1 1 calc R U . . .
H68C H 0.8975 0.8226 0.0930 0.123 Uiso 1 1 calc R U . . .
C69 C 0.7238(7) 0.5596(9) 0.0511(5) 0.098(3) Uani 1 1 d . . . . .
H69A H 0.6971 0.5658 0.0969 0.118 Uiso 1 1 calc R U . . .
H69B H 0.6678 0.5540 0.0328 0.118 Uiso 1 1 calc R U . . .
H69C H 0.7733 0.5039 0.0455 0.118 Uiso 1 1 calc R U . . .
C70 C 0.1685(7) 0.9166(6) 0.1979(6) 0.084(3) Uani 1 1 d . U . . .
C71 C 0.1707(8) 0.8906(7) 0.1369(5) 0.084(3) Uani 1 1 d . U . . .
C72 C 0.0961(11) 0.9337(10) 0.1088(7) 0.123(5) Uani 1 1 d . U . . .
H72 H 0.0953 0.9205 0.0676 0.148 Uiso 1 1 calc R U . . .
C73 C 0.0196(11) 0.9985(9) 0.1416(10) 0.133(6) Uani 1 1 d . U . . .
H73 H -0.0344 1.0254 0.1229 0.159 Uiso 1 1 calc R U . . .
C74 C 0.0206(9) 1.0222(8) 0.1960(8) 0.113(5) Uani 1 1 d . . . . .
H74 H -0.0311 1.0669 0.2161 0.136 Uiso 1 1 calc R U . . .
C75 C 0.1001(8) 0.9809(7) 0.2259(7) 0.105(4) Uani 1 1 d . . . . .
C76 C 0.2496(12) 0.8238(11) 0.1064(6) 0.128(5) Uani 1 1 d . . . . .
H76A H 0.3159 0.8427 0.1039 0.153 Uiso 1 1 calc R U . . .
H76B H 0.2437 0.8210 0.0630 0.153 Uiso 1 1 calc R U . . .
H76C H 0.2430 0.7623 0.1314 0.153 Uiso 1 1 calc R U . . .
C77 C 0.0961(7) 1.0054(6) 0.2905(6) 0.087(3) Uani 1 1 d . . . . .
H77A H 0.0398 1.0545 0.3024 0.104 Uiso 1 1 calc R U . . .
H77B H 0.0855 0.9501 0.3223 0.104 Uiso 1 1 calc R U . . .
H77C H 0.1602 1.0278 0.2892 0.104 Uiso 1 1 calc R U . . .
C78 C 0.2356(16) 1.0167(18) 0.4995(15) 0.118(9) Uani 0.5 1 d . . P . .
H78A H 0.2397 1.0713 0.4661 0.141 Uiso 0.5 1 calc R U P . .
H78B H 0.2631 1.0329 0.5333 0.141 Uiso 0.5 1 calc R U P . .
C79 C 0.7602(11) 0.0819(15) 0.3105(14) 0.51(4) Uani 1 1 d D . . . .
H79A H 0.7987 0.0272 0.2906 0.609 Uiso 1 1 calc DR U . . .
H79B H 0.7892 0.0932 0.3445 0.609 Uiso 1 1 calc DR U . . .
H79C H 0.7636 0.1365 0.2779 0.609 Uiso 1 1 calc R U . . .
C80 C -0.0261(9) 0.5714(10) 0.1127(8) 0.118(6) Uani 1 1 d D . . . .
H80A H 0.0145 0.5298 0.1384 0.142 Uiso 1 1 calc R U . . .
H80B H -0.0104 0.5517 0.0698 0.142 Uiso 1 1 calc R U . . .
H80C H -0.0985 0.5688 0.1335 0.142 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# 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 C2 1.982(6) . ?
Ir1 C3 1.997(6) . ?
Ir1 C1 2.022(7) . ?
Ir1 P2 2.3218(17) . ?
Ir1 P3 2.3333(14) . ?
Ir1 Ir2 2.7990(5) . ?
Ir2 C4 1.875(8) . ?
Ir2 P1 2.2894(16) . ?
Ir2 P4 2.2928(14) . ?
Cl1 C78 1.59(2) . ?
Cl2 C78 1.64(2) . ?
P1 C16 1.816(6) . ?
P1 C10 1.820(8) . ?
P1 C5 1.846(6) . ?
P2 C5 1.815(7) . ?
P2 C6 1.815(6) . ?
P2 C22 1.826(6) . ?
P3 C9 1.812(6) . ?
P3 C28 1.828(6) . ?
P3 C8 1.833(6) . ?
P4 C34 1.821(6) . ?
P4 C40 1.827(6) . ?
P4 C9 1.854(6) . ?
P5 F10 1.537(14) . ?
P5 F4 1.542(12) . ?
P5 F9 1.55(2) . ?
P5 F3 1.558(10) . ?
P5 F1 1.565(5) . ?
P5 F8 1.577(15) . ?
P5 F2 1.584(5) . ?
P5 F6 1.588(10) . ?
P5 F5 1.589(13) . ?
P5 F7 1.593(18) . ?
P6 P7 1.099(13) . ?
P6 F20 1.26(3) . ?
P6 F18 1.384(12) . ?
P6 F12 1.555(16) . ?
P6 F15 1.564(14) . ?
P6 F16 1.62(3) . ?
P6 F13 1.875(16) . ?
P7 F13 1.389(14) . ?
P7 F12 1.551(15) . ?
P7 F15 1.573(15) . ?
P7 F11 1.5998(10) . ?
P7 F14 1.6252(10) . ?
P7 F18 1.790(16) . ?
P7 F20 2.15(3) . ?
F3 F7 0.88(3) . ?
F3 F10 1.43(4) . ?
F4 F8 0.89(2) . ?
F4 F7 1.49(3) . ?
F5 F9 0.66(3) . ?
F5 F8 1.63(3) . ?
F6 F10 1.02(4) . ?
F6 F9 1.66(3) . ?
F11 F14 1.48(3) . ?
F12 F16 1.71(3) . ?
O1 C80 1.4194(10) . ?
O1 H1 0.8400 . ?
O2 C79 1.4431(11) . ?
O2 H2 0.8400 . ?
N1 C1 1.083(9) . ?
N1 C46 1.493(9) . ?
N2 C2 1.155(8) . ?
N2 C54 1.407(8) . ?
N3 C3 1.138(8) . ?
N3 C62 1.426(8) . ?
N4 C4 1.109(9) . ?
N4 C70 1.468(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.533(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.522(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.390(11) . ?
C10 C11 1.422(12) . ?
C11 C12 1.408(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.342(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.361(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(14) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.369(11) . ?
C16 C21 1.382(11) . ?
C17 C18 1.354(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.308(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.408(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.416(12) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.375(10) . ?
C22 C23 1.413(9) . ?
C23 C24 1.380(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.341(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.384(9) . ?
C28 C29 1.389(11) . ?
C29 C30 1.394(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(10) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.388(9) . ?
C34 C39 1.405(9) . ?
C35 C36 1.408(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.368(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(9) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.370(9) . ?
C40 C41 1.382(9) . ?
C41 C42 1.400(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.368(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.349(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(9) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.383(9) . ?
C46 C51 1.425(11) . ?
C47 C48 1.383(11) . ?
C47 C52 1.517(11) . ?
C48 C49 1.392(14) . ?
C48 H48 0.9500 . ?
C49 C50 1.343(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(13) . ?
C50 H50 0.9500 . ?
C51 C53 1.474(12) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C59 1.399(11) . ?
C54 C55 1.406(12) . ?
C55 C56 1.376(11) . ?
C55 C60 1.497(13) . ?
C56 C57 1.361(15) . ?
C56 H56 0.9500 . ?
C57 C58 1.340(16) . ?
C57 H57 0.9500 . ?
C58 C59 1.398(12) . ?
C58 H58 0.9500 . ?
C59 C61 1.492(14) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.375(12) . ?
C62 C67 1.394(12) . ?
C63 C64 1.425(14) . ?
C63 C68 1.471(15) . ?
C64 C65 1.411(19) . ?
C64 H64 0.9500 . ?
C65 C66 1.303(18) . ?
C65 H65 0.9500 . ?
C66 C67 1.393(11) . ?
C66 H66 0.9500 . ?
C67 C69 1.536(15) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C75 1.318(17) . ?
C70 C71 1.431(16) . ?
C71 C72 1.363(14) . ?
C71 C76 1.434(18) . ?
C72 C73 1.42(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.29(2) . ?
C73 H73 0.9500 . ?
C74 C75 1.434(14) . ?
C74 H74 0.9500 . ?
C75 C77 1.492(17) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 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
C2 Ir1 C3 86.0(2) . . ?
C2 Ir1 C1 99.7(3) . . ?
C3 Ir1 C1 90.5(3) . . ?
C2 Ir1 P2 162.2(2) . . ?
C3 Ir1 P2 90.5(2) . . ?
C1 Ir1 P2 97.7(2) . . ?
C2 Ir1 P3 89.26(18) . . ?
C3 Ir1 P3 175.09(17) . . ?
C1 Ir1 P3 91.55(18) . . ?
P2 Ir1 P3 93.65(5) . . ?
C2 Ir1 Ir2 80.71(19) . . ?
C3 Ir1 Ir2 93.98(18) . . ?
C1 Ir1 Ir2 175.53(17) . . ?
P2 Ir1 Ir2 82.15(4) . . ?
P3 Ir1 Ir2 84.00(4) . . ?
C4 Ir2 P1 87.5(2) . . ?
C4 Ir2 P4 89.4(2) . . ?
P1 Ir2 P4 168.88(6) . . ?
C4 Ir2 Ir1 174.1(2) . . ?
P1 Ir2 Ir1 90.63(5) . . ?
P4 Ir2 Ir1 93.48(4) . . ?
C16 P1 C10 101.2(3) . . ?
C16 P1 C5 103.7(3) . . ?
C10 P1 C5 104.4(4) . . ?
C16 P1 Ir2 119.4(3) . . ?
C10 P1 Ir2 113.9(2) . . ?
C5 P1 Ir2 112.5(2) . . ?
C5 P2 C6 103.8(3) . . ?
C5 P2 C22 102.1(3) . . ?
C6 P2 C22 106.0(3) . . ?
C5 P2 Ir1 110.5(2) . . ?
C6 P2 Ir1 116.7(2) . . ?
C22 P2 Ir1 116.2(2) . . ?
C9 P3 C28 103.9(3) . . ?
C9 P3 C8 102.9(3) . . ?
C28 P3 C8 105.3(3) . . ?
C9 P3 Ir1 111.91(19) . . ?
C28 P3 Ir1 112.09(19) . . ?
C8 P3 Ir1 119.3(2) . . ?
C34 P4 C40 101.1(3) . . ?
C34 P4 C9 102.7(3) . . ?
C40 P4 C9 104.1(3) . . ?
C34 P4 Ir2 115.1(2) . . ?
C40 P4 Ir2 117.83(19) . . ?
C9 P4 Ir2 113.97(18) . . ?
F10 P5 F4 142.3(17) . . ?
F10 P5 F9 101.3(19) . . ?
F4 P5 F9 115.8(13) . . ?
F10 P5 F3 55.1(15) . . ?
F4 P5 F3 88.8(7) . . ?
F9 P5 F3 155.2(12) . . ?
F10 P5 F1 84.2(7) . . ?
F4 P5 F1 87.6(8) . . ?
F9 P5 F1 92.1(11) . . ?
F3 P5 F1 92.6(5) . . ?
F10 P5 F8 174.2(16) . . ?
F4 P5 F8 33.2(7) . . ?
F9 P5 F8 83.9(13) . . ?
F3 P5 F8 119.4(9) . . ?
F1 P5 F8 98.3(7) . . ?
F10 P5 F2 96.0(7) . . ?
F4 P5 F2 93.5(8) . . ?
F9 P5 F2 85.7(11) . . ?
F3 P5 F2 89.3(5) . . ?
F1 P5 F2 177.8(4) . . ?
F8 P5 F2 81.7(7) . . ?
F10 P5 F6 38.0(14) . . ?
F4 P5 F6 179.0(9) . . ?
F9 P5 F6 63.7(11) . . ?
F3 P5 F6 91.8(6) . . ?
F1 P5 F6 91.5(6) . . ?
F8 P5 F6 146.6(10) . . ?
F2 P5 F6 87.4(6) . . ?
F10 P5 F5 123.8(16) . . ?
F4 P5 F5 92.2(8) . . ?
F9 P5 F5 24.1(13) . . ?
F3 P5 F5 178.4(7) . . ?
F1 P5 F5 86.1(6) . . ?
F8 P5 F5 61.8(10) . . ?
F2 P5 F5 92.0(6) . . ?
F6 P5 F5 87.3(7) . . ?
F10 P5 F7 87.0(17) . . ?
F4 P5 F7 56.5(11) . . ?
F9 P5 F7 171.0(14) . . ?
F3 P5 F7 32.3(10) . . ?
F1 P5 F7 92.1(9) . . ?
F8 P5 F7 87.6(13) . . ?
F2 P5 F7 90.0(9) . . ?
F6 P5 F7 124.0(12) . . ?
F5 P5 F7 148.7(12) . . ?
P7 P6 F20 130.9(15) . . ?
P7 P6 F18 91.6(12) . . ?
F20 P6 F18 106.9(14) . . ?
P7 P6 F12 69.1(11) . . ?
F20 P6 F12 151.5(15) . . ?
F18 P6 F12 90.5(8) . . ?
P7 P6 F15 69.9(10) . . ?
F20 P6 F15 85.8(13) . . ?
F18 P6 F15 161.5(14) . . ?
F12 P6 F15 83.6(8) . . ?
P7 P6 F16 132.7(15) . . ?
F20 P6 F16 89.6(19) . . ?
F18 P6 F16 99.1(10) . . ?
F12 P6 F16 64.9(11) . . ?
F15 P6 F16 94.2(10) . . ?
P7 P6 F13 47.3(8) . . ?
F20 P6 F13 88.8(13) . . ?
F18 P6 F13 84.3(8) . . ?
F12 P6 F13 115.8(12) . . ?
F15 P6 F13 82.5(7) . . ?
F16 P6 F13 176.5(10) . . ?
P6 P7 F13 97.2(11) . . ?
P6 P7 F12 69.5(10) . . ?
F13 P7 F12 163.9(12) . . ?
P6 P7 F15 69.1(9) . . ?
F13 P7 F15 100.5(8) . . ?
F12 P7 F15 83.4(8) . . ?
P6 P7 F11 139.9(12) . . ?
F13 P7 F11 115.0(13) . . ?
F12 P7 F11 74.2(10) . . ?
F15 P7 F11 123.3(12) . . ?
P6 P7 F14 155.2(13) . . ?
F13 P7 F14 88.0(11) . . ?
F12 P7 F14 107.9(12) . . ?
F15 P7 F14 86.1(11) . . ?
F11 P7 F14 54.6(11) . . ?
P6 P7 F18 50.6(7) . . ?
F13 P7 F18 87.5(9) . . ?
F12 P7 F18 77.1(7) . . ?
F15 P7 F18 119.6(10) . . ?
F11 P7 F18 105.2(10) . . ?
F14 P7 F18 154.2(12) . . ?
P6 P7 F20 26.4(8) . . ?
F13 P7 F20 75.1(9) . . ?
F12 P7 F20 93.8(11) . . ?
F15 P7 F20 60.4(9) . . ?
F11 P7 F20 166.2(11) . . ?
F14 P7 F20 137.9(10) . . ?
F18 P7 F20 64.6(8) . . ?
F7 F3 F10 137(2) . . ?
F7 F3 P5 76.1(17) . . ?
F10 F3 P5 61.7(9) . . ?
F8 F4 F7 133(2) . . ?
F8 F4 P5 75.5(16) . . ?
F7 F4 P5 63.4(10) . . ?
F9 F5 P5 74(3) . . ?
F9 F5 F8 127(3) . . ?
P5 F5 F8 58.7(8) . . ?
F10 F6 P5 68.3(13) . . ?
F10 F6 F9 124.5(18) . . ?
P5 F6 F9 56.9(9) . . ?
F3 F7 F4 132(2) . . ?
F3 F7 P5 71.7(15) . . ?
F4 F7 P5 60.0(9) . . ?
F4 F8 P5 71.3(14) . . ?
F4 F8 F5 124.6(19) . . ?
P5 F8 F5 59.4(7) . . ?
F5 F9 P5 81(3) . . ?
F5 F9 F6 139(4) . . ?
P5 F9 F6 59.3(10) . . ?
F6 F10 F3 133.8(17) . . ?
F6 F10 P5 73.7(13) . . ?
F3 F10 P5 63.2(10) . . ?
F14 F11 P7 63.6(6) . . ?
P7 F12 P6 41.4(6) . . ?
P7 F12 F16 100.3(12) . . ?
P6 F12 F16 59.5(11) . . ?
P7 F13 P6 35.5(6) . . ?
F11 F14 P7 61.8(5) . . ?
P6 F15 P7 41.0(6) . . ?
P6 F16 F12 55.6(12) . . ?
P6 F18 P7 37.8(7) . . ?
P6 F20 P7 22.8(9) . . ?
C80 O1 H1 109.5 . . ?
C79 O2 H2 109.5 . . ?
C1 N1 C46 169.8(6) . . ?
C2 N2 C54 176.2(7) . . ?
C3 N3 C62 170.7(7) . . ?
C4 N4 C70 154.6(9) . . ?
N1 C1 Ir1 176.3(6) . . ?
N2 C2 Ir1 175.1(6) . . ?
N3 C3 Ir1 171.2(7) . . ?
N4 C4 Ir2 176.1(8) . . ?
P2 C5 P1 110.5(3) . . ?
P2 C5 H5A 109.6 . . ?
P1 C5 H5A 109.6 . . ?
P2 C5 H5B 109.6 . . ?
P1 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 P2 114.7(5) . . ?
C7 C6 H6A 108.6 . . ?
P2 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
P2 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C6 113.4(5) . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 P3 117.7(4) . . ?
C7 C8 H8A 107.9 . . ?
P3 C8 H8A 107.9 . . ?
C7 C8 H8B 107.9 . . ?
P3 C8 H8B 107.9 . . ?
H8A C8 H8B 107.2 . . ?
P3 C9 P4 109.3(3) . . ?
P3 C9 H9A 109.8 . . ?
P4 C9 H9A 109.8 . . ?
P3 C9 H9B 109.8 . . ?
P4 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C15 C10 C11 117.7(8) . . ?
C15 C10 P1 121.6(7) . . ?
C11 C10 P1 120.7(6) . . ?
C12 C11 C10 119.0(9) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C13 C12 C11 120.7(10) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.3(10) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 120.1(10) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 121.2(10) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C17 C16 C21 119.2(7) . . ?
C17 C16 P1 122.0(7) . . ?
C21 C16 P1 118.7(6) . . ?
C18 C17 C16 122.4(10) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C19 C18 C17 119.1(10) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 123.1(9) . . ?
C18 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C21 117.0(10) . . ?
C19 C20 H20 121.5 . . ?
C21 C20 H20 121.5 . . ?
C16 C21 C20 119.0(9) . . ?
C16 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C27 C22 C23 119.0(6) . . ?
C27 C22 P2 118.4(5) . . ?
C23 C22 P2 122.5(5) . . ?
C24 C23 C22 119.0(7) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C25 C24 C23 121.5(7) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 120.3(7) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 119.6(7) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C22 C27 C26 120.4(7) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C33 C28 C29 118.7(7) . . ?
C33 C28 P3 120.6(6) . . ?
C29 C28 P3 120.6(5) . . ?
C28 C29 C30 119.5(8) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 121.3(10) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C30 119.2(8) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 120.2(7) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 121.2(8) . . ?
C28 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C39 118.8(6) . . ?
C35 C34 P4 121.0(5) . . ?
C39 C34 P4 120.2(5) . . ?
C34 C35 C36 120.3(7) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 119.6(7) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 121.2(7) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C39 119.7(8) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C34 120.4(7) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
C45 C40 C41 117.6(6) . . ?
C45 C40 P4 125.7(5) . . ?
C41 C40 P4 116.6(5) . . ?
C40 C41 C42 120.4(7) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 120.7(7) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 118.9(7) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C43 C44 C45 121.0(7) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C40 C45 C44 121.3(6) . . ?
C40 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C47 C46 C51 123.6(7) . . ?
C47 C46 N1 120.4(6) . . ?
C51 C46 N1 115.9(6) . . ?
C46 C47 C48 117.6(8) . . ?
C46 C47 C52 121.3(7) . . ?
C48 C47 C52 121.1(7) . . ?
C47 C48 C49 120.9(8) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C50 C49 C48 119.4(8) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C51 124.3(9) . . ?
C49 C50 H50 117.8 . . ?
C51 C50 H50 117.8 . . ?
C50 C51 C46 114.1(8) . . ?
C50 C51 C53 124.6(9) . . ?
C46 C51 C53 121.3(8) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C59 C54 C55 124.0(7) . . ?
C59 C54 N2 116.9(8) . . ?
C55 C54 N2 119.1(7) . . ?
C56 C55 C54 114.9(9) . . ?
C56 C55 C60 123.5(9) . . ?
C54 C55 C60 121.6(7) . . ?
C57 C56 C55 123.9(10) . . ?
C57 C56 H56 118.1 . . ?
C55 C56 H56 118.1 . . ?
C58 C57 C56 118.8(8) . . ?
C58 C57 H57 120.6 . . ?
C56 C57 H57 120.6 . . ?
C57 C58 C59 123.5(10) . . ?
C57 C58 H58 118.3 . . ?
C59 C58 H58 118.3 . . ?
C58 C59 C54 114.9(9) . . ?
C58 C59 C61 122.6(9) . . ?
C54 C59 C61 122.4(7) . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C67 124.9(7) . . ?
C63 C62 N3 118.9(8) . . ?
C67 C62 N3 116.3(7) . . ?
C62 C63 C64 114.8(11) . . ?
C62 C63 C68 122.5(8) . . ?
C64 C63 C68 122.6(10) . . ?
C65 C64 C63 120.9(11) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C66 C65 C64 119.9(9) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C67 123.5(12) . . ?
C65 C66 H66 118.3 . . ?
C67 C66 H66 118.3 . . ?
C66 C67 C62 115.9(10) . . ?
C66 C67 C69 121.7(10) . . ?
C62 C67 C69 122.2(7) . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C75 C70 C71 122.9(9) . . ?
C75 C70 N4 116.4(11) . . ?
C71 C70 N4 120.8(10) . . ?
C72 C71 C76 121.9(13) . . ?
C72 C71 C70 116.9(13) . . ?
C76 C71 C70 121.1(9) . . ?
C71 C72 C73 119.3(14) . . ?
C71 C72 H72 120.4 . . ?
C73 C72 H72 120.4 . . ?
C74 C73 C72 122.5(12) . . ?
C74 C73 H73 118.8 . . ?
C72 C73 H73 118.8 . . ?
C73 C74 C75 119.8(15) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C70 C75 C74 118.5(14) . . ?
C70 C75 C77 122.6(9) . . ?
C74 C75 C77 118.6(13) . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Cl1 C78 Cl2 123.9(16) . . ?
Cl1 C78 H78A 106.3 . . ?
Cl2 C78 H78A 106.3 . . ?
Cl1 C78 H78B 106.3 . . ?
Cl2 C78 H78B 106.3 . . ?
H78A C78 H78B 106.4 . . ?
O2 C79 H79A 109.5 . . ?
O2 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O2 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O1 C80 H80A 109.5 . . ?
O1 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O1 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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
F20 P6 P7 F13 33(2) . . . . ?
F18 P6 P7 F13 -80.8(9) . . . . ?
F12 P6 P7 F13 -170.7(9) . . . . ?
F15 P6 P7 F13 98.6(8) . . . . ?
F16 P6 P7 F13 175.3(13) . . . . ?
F20 P6 P7 F12 -156.0(18) . . . . ?
F18 P6 P7 F12 89.9(7) . . . . ?
F15 P6 P7 F12 -90.7(7) . . . . ?
F16 P6 P7 F12 -14.0(15) . . . . ?
F13 P6 P7 F12 170.7(9) . . . . ?
F20 P6 P7 F15 -65.3(18) . . . . ?
F18 P6 P7 F15 -179.4(8) . . . . ?
F12 P6 P7 F15 90.7(7) . . . . ?
F16 P6 P7 F15 76.7(15) . . . . ?
F13 P6 P7 F15 -98.6(8) . . . . ?
F20 P6 P7 F11 177(2) . . . . ?
F18 P6 P7 F11 63(2) . . . . ?
F12 P6 P7 F11 -26.6(19) . . . . ?
F15 P6 P7 F11 -117(2) . . . . ?
F16 P6 P7 F11 -41(3) . . . . ?
F13 P6 P7 F11 144(2) . . . . ?
F20 P6 P7 F14 -68(4) . . . . ?
F18 P6 P7 F14 178(3) . . . . ?
F12 P6 P7 F14 88(3) . . . . ?
F15 P6 P7 F14 -2(3) . . . . ?
F16 P6 P7 F14 74(3) . . . . ?
F13 P6 P7 F14 -101(3) . . . . ?
F20 P6 P7 F18 114.1(19) . . . . ?
F12 P6 P7 F18 -89.9(7) . . . . ?
F15 P6 P7 F18 179.4(8) . . . . ?
F16 P6 P7 F18 -103.9(15) . . . . ?
F13 P6 P7 F18 80.8(9) . . . . ?
F18 P6 P7 F20 -114.1(19) . . . . ?
F12 P6 P7 F20 156.0(18) . . . . ?
F15 P6 P7 F20 65.3(18) . . . . ?
F16 P6 P7 F20 142(2) . . . . ?
F13 P6 P7 F20 -33(2) . . . . ?
F10 P5 F3 F7 -171(2) . . . . ?
F4 P5 F3 F7 -2(2) . . . . ?
F9 P5 F3 F7 169(3) . . . . ?
F1 P5 F3 F7 -90(2) . . . . ?
F8 P5 F3 F7 11(2) . . . . ?
F2 P5 F3 F7 91(2) . . . . ?
F6 P5 F3 F7 179(2) . . . . ?
F4 P5 F3 F10 168.7(12) . . . . ?
F9 P5 F3 F10 -20(3) . . . . ?
F1 P5 F3 F10 81.1(10) . . . . ?
F8 P5 F3 F10 -177.9(12) . . . . ?
F2 P5 F3 F10 -97.8(10) . . . . ?
F6 P5 F3 F10 -10.4(12) . . . . ?
F7 P5 F3 F10 171(2) . . . . ?
F10 P5 F4 F8 173.6(16) . . . . ?
F9 P5 F4 F8 -18(3) . . . . ?
F3 P5 F4 F8 158(2) . . . . ?
F1 P5 F4 F8 -109.1(19) . . . . ?
F2 P5 F4 F8 69(2) . . . . ?
F5 P5 F4 F8 -23(2) . . . . ?
F7 P5 F4 F8 157(3) . . . . ?
F10 P5 F4 F7 17(2) . . . . ?
F9 P5 F4 F7 -174.6(15) . . . . ?
F3 P5 F4 F7 1.5(13) . . . . ?
F1 P5 F4 F7 94.1(11) . . . . ?
F8 P5 F4 F7 -157(3) . . . . ?
F2 P5 F4 F7 -87.7(11) . . . . ?
F5 P5 F4 F7 -179.8(12) . . . . ?
F10 P5 F5 F9 -24(4) . . . . ?
F4 P5 F5 F9 169(3) . . . . ?
F1 P5 F5 F9 -104(3) . . . . ?
F8 P5 F5 F9 154(4) . . . . ?
F2 P5 F5 F9 75(3) . . . . ?
F6 P5 F5 F9 -12(3) . . . . ?
F7 P5 F5 F9 168(3) . . . . ?
F10 P5 F5 F8 -178.1(12) . . . . ?
F4 P5 F5 F8 14.0(13) . . . . ?
F9 P5 F5 F8 -154(4) . . . . ?
F1 P5 F5 F8 101.5(8) . . . . ?
F2 P5 F5 F8 -79.5(8) . . . . ?
F6 P5 F5 F8 -166.8(10) . . . . ?
F7 P5 F5 F8 14(2) . . . . ?
F9 P5 F6 F10 -170(2) . . . . ?
F3 P5 F6 F10 13.9(16) . . . . ?
F1 P5 F6 F10 -78.7(16) . . . . ?
F8 P5 F6 F10 173.9(15) . . . . ?
F2 P5 F6 F10 103.2(16) . . . . ?
F5 P5 F6 F10 -164.7(17) . . . . ?
F7 P5 F6 F10 15(2) . . . . ?
F10 P5 F6 F9 170(2) . . . . ?
F3 P5 F6 F9 -175.7(13) . . . . ?
F1 P5 F6 F9 91.7(12) . . . . ?
F8 P5 F6 F9 -16(2) . . . . ?
F2 P5 F6 F9 -86.5(12) . . . . ?
F5 P5 F6 F9 5.6(16) . . . . ?
F7 P5 F6 F9 -174.8(15) . . . . ?
F10 F3 F7 F4 -8(6) . . . . ?
P5 F3 F7 F4 3(3) . . . . ?
F10 F3 F7 P5 -12(3) . . . . ?
F8 F4 F7 F3 -35(6) . . . . ?
P5 F4 F7 F3 -4(3) . . . . ?
F8 F4 F7 P5 -32(3) . . . . ?
F10 P5 F7 F3 7.3(19) . . . . ?
F4 P5 F7 F3 177(3) . . . . ?
F1 P5 F7 F3 91.4(19) . . . . ?
F8 P5 F7 F3 -170(2) . . . . ?
F2 P5 F7 F3 -88.7(19) . . . . ?
F6 P5 F7 F3 -2(2) . . . . ?
F5 P5 F7 F3 177.5(13) . . . . ?
F10 P5 F7 F4 -169.8(13) . . . . ?
F3 P5 F7 F4 -177(3) . . . . ?
F1 P5 F7 F4 -85.7(11) . . . . ?
F8 P5 F7 F4 12.5(14) . . . . ?
F2 P5 F7 F4 94.2(10) . . . . ?
F6 P5 F7 F4 -179.0(11) . . . . ?
F5 P5 F7 F4 0(2) . . . . ?
F7 F4 F8 P5 29(3) . . . . ?
F7 F4 F8 F5 57(4) . . . . ?
P5 F4 F8 F5 28(2) . . . . ?
F9 P5 F8 F4 164(2) . . . . ?
F3 P5 F8 F4 -25(2) . . . . ?
F1 P5 F8 F4 73(2) . . . . ?
F2 P5 F8 F4 -110(2) . . . . ?
F6 P5 F8 F4 178.1(16) . . . . ?
F5 P5 F8 F4 154(2) . . . . ?
F7 P5 F8 F4 -19(2) . . . . ?
F4 P5 F8 F5 -154(2) . . . . ?
F9 P5 F8 F5 10.2(16) . . . . ?
F3 P5 F8 F5 -178.8(8) . . . . ?
F1 P5 F8 F5 -81.1(8) . . . . ?
F2 P5 F8 F5 96.7(8) . . . . ?
F6 P5 F8 F5 24.4(17) . . . . ?
F7 P5 F8 F5 -172.9(11) . . . . ?
F9 F5 F8 F4 -62(6) . . . . ?
P5 F5 F8 F4 -31(3) . . . . ?
F9 F5 F8 P5 -31(4) . . . . ?
F8 F5 F9 P5 28(4) . . . . ?
P5 F5 F9 F6 18(5) . . . . ?
F8 F5 F9 F6 46(8) . . . . ?
F10 P5 F9 F5 160(3) . . . . ?
F4 P5 F9 F5 -13(4) . . . . ?
F3 P5 F9 F5 176.4(17) . . . . ?
F1 P5 F9 F5 76(3) . . . . ?
F8 P5 F9 F5 -22(3) . . . . ?
F2 P5 F9 F5 -105(3) . . . . ?
F6 P5 F9 F5 166(4) . . . . ?
F10 P5 F9 F6 -6.1(13) . . . . ?
F4 P5 F9 F6 -179.0(10) . . . . ?
F3 P5 F9 F6 10(3) . . . . ?
F1 P5 F9 F6 -90.6(8) . . . . ?
F8 P5 F9 F6 171.3(11) . . . . ?
F2 P5 F9 F6 89.2(9) . . . . ?
F5 P5 F9 F6 -166(4) . . . . ?
F10 F6 F9 F5 -10(7) . . . . ?
P5 F6 F9 F5 -21(5) . . . . ?
F10 F6 F9 P5 11(2) . . . . ?
P5 F6 F10 F3 -21(2) . . . . ?
F9 F6 F10 F3 -31(4) . . . . ?
F9 F6 F10 P5 -10(2) . . . . ?
F7 F3 F10 F6 36(5) . . . . ?
P5 F3 F10 F6 23(2) . . . . ?
F7 F3 F10 P5 13(3) . . . . ?
F4 P5 F10 F6 178.4(15) . . . . ?
F9 P5 F10 F6 9(2) . . . . ?
F3 P5 F10 F6 -163(2) . . . . ?
F1 P5 F10 F6 99.9(16) . . . . ?
F2 P5 F10 F6 -78.0(16) . . . . ?
F5 P5 F10 F6 18(2) . . . . ?
F7 P5 F10 F6 -167.7(18) . . . . ?
F4 P5 F10 F3 -18.7(19) . . . . ?
F9 P5 F10 F3 171.7(13) . . . . ?
F1 P5 F10 F3 -97.2(8) . . . . ?
F2 P5 F10 F3 84.9(8) . . . . ?
F6 P5 F10 F3 163(2) . . . . ?
F5 P5 F10 F3 -178.6(9) . . . . ?
F7 P5 F10 F3 -4.8(13) . . . . ?
P6 P7 F11 F14 152(2) . . . . ?
F13 P7 F11 F14 -67.8(14) . . . . ?
F12 P7 F11 F14 126.3(14) . . . . ?
F15 P7 F11 F14 55.5(16) . . . . ?
F18 P7 F11 F14 -162.2(13) . . . . ?
F20 P7 F11 F14 157(5) . . . . ?
F13 P7 F12 P6 35(4) . . . . ?
F15 P7 F12 P6 -70.1(9) . . . . ?
F11 P7 F12 P6 162.5(12) . . . . ?
F14 P7 F12 P6 -153.8(13) . . . . ?
F18 P7 F12 P6 52.4(7) . . . . ?
F20 P7 F12 P6 -10.4(8) . . . . ?
P6 P7 F12 F16 9.9(11) . . . . ?
F13 P7 F12 F16 45(4) . . . . ?
F15 P7 F12 F16 -60.2(11) . . . . ?
F11 P7 F12 F16 172.4(14) . . . . ?
F14 P7 F12 F16 -143.9(13) . . . . ?
F18 P7 F12 F16 62.3(11) . . . . ?
F20 P7 F12 F16 -0.6(12) . . . . ?
F20 P6 F12 P7 140(3) . . . . ?
F18 P6 F12 P7 -91.5(11) . . . . ?
F15 P6 F12 P7 70.9(9) . . . . ?
F16 P6 F12 P7 168.7(13) . . . . ?
F13 P6 F12 P7 -7.5(8) . . . . ?
P7 P6 F12 F16 -168.7(13) . . . . ?
F20 P6 F12 F16 -29(3) . . . . ?
F18 P6 F12 F16 99.8(12) . . . . ?
F15 P6 F12 F16 -97.8(11) . . . . ?
F13 P6 F12 F16 -176.2(11) . . . . ?
F12 P7 F13 P6 -33(3) . . . . ?
F15 P7 F13 P6 69.9(10) . . . . ?
F11 P7 F13 P6 -155.4(15) . . . . ?
F14 P7 F13 P6 155.6(13) . . . . ?
F18 P7 F13 P6 -49.8(8) . . . . ?
F20 P7 F13 P6 14.6(9) . . . . ?
F20 P6 F13 P7 -155.5(15) . . . . ?
F18 P6 F13 P7 97.4(12) . . . . ?
F12 P6 F13 P7 9.6(9) . . . . ?
F15 P6 F13 P7 -69.5(10) . . . . ?
P6 P7 F14 F11 -134(3) . . . . ?
F13 P7 F14 F11 122.9(14) . . . . ?
F12 P7 F14 F11 -54.6(13) . . . . ?
F15 P7 F14 F11 -136.4(14) . . . . ?
F18 P7 F14 F11 43(3) . . . . ?
F20 P7 F14 F11 -172.0(18) . . . . ?
F20 P6 F15 P7 136.5(15) . . . . ?
F18 P6 F15 P7 2(2) . . . . ?
F12 P6 F15 P7 -70.1(10) . . . . ?
F16 P6 F15 P7 -134.2(15) . . . . ?
F13 P6 F15 P7 47.1(8) . . . . ?
F13 P7 F15 P6 -93.7(11) . . . . ?
F12 P7 F15 P6 70.5(9) . . . . ?
F11 P7 F15 P6 136.7(15) . . . . ?
F14 P7 F15 P6 179.0(11) . . . . ?
F18 P7 F15 P6 -0.6(7) . . . . ?
F20 P7 F15 P6 -27.6(9) . . . . ?
P7 P6 F16 F12 14.4(16) . . . . ?
F20 P6 F16 F12 166.7(14) . . . . ?
F18 P6 F16 F12 -86.3(11) . . . . ?
F15 P6 F16 F12 80.9(9) . . . . ?
P7 F12 F16 P6 -7.6(8) . . . . ?
F20 P6 F18 P7 -133.8(17) . . . . ?
F12 P6 F18 P7 69.1(11) . . . . ?
F15 P6 F18 P7 -2(2) . . . . ?
F16 P6 F18 P7 133.8(16) . . . . ?
F13 P6 F18 P7 -46.8(8) . . . . ?
F13 P7 F18 P6 101.4(11) . . . . ?
F12 P7 F18 P6 -73.9(10) . . . . ?
F15 P7 F18 P6 0.7(8) . . . . ?
F11 P7 F18 P6 -143.4(14) . . . . ?
F14 P7 F18 P6 -178(3) . . . . ?
F20 P7 F18 P6 26.7(9) . . . . ?
F18 P6 F20 P7 107.5(19) . . . . ?
F12 P6 F20 P7 -127(4) . . . . ?
F15 P6 F20 P7 -58.8(16) . . . . ?
F16 P6 F20 P7 -153.1(18) . . . . ?
F13 P6 F20 P7 23.8(15) . . . . ?
C6 P2 C5 P1 -79.8(4) . . . . ?
C22 P2 C5 P1 170.2(4) . . . . ?
Ir1 P2 C5 P1 46.0(4) . . . . ?
C16 P1 C5 P2 -133.3(4) . . . . ?
C10 P1 C5 P2 121.0(4) . . . . ?
Ir2 P1 C5 P2 -3.1(4) . . . . ?
C5 P2 C6 C7 175.3(5) . . . . ?
C22 P2 C6 C7 -77.6(5) . . . . ?
Ir1 P2 C6 C7 53.5(5) . . . . ?
P2 C6 C7 C8 -78.4(7) . . . . ?
C6 C7 C8 P3 67.9(7) . . . . ?
C9 P3 C8 C7 -160.1(5) . . . . ?
C28 P3 C8 C7 91.4(5) . . . . ?
Ir1 P3 C8 C7 -35.5(6) . . . . ?
C28 P3 C9 P4 -172.5(3) . . . . ?
C8 P3 C9 P4 77.9(3) . . . . ?
Ir1 P3 C9 P4 -51.4(3) . . . . ?
C34 P4 C9 P3 -108.0(3) . . . . ?
C40 P4 C9 P3 146.9(3) . . . . ?
Ir2 P4 C9 P3 17.2(3) . . . . ?
C16 P1 C10 C15 37.0(6) . . . . ?
C5 P1 C10 C15 144.4(6) . . . . ?
Ir2 P1 C10 C15 -92.5(6) . . . . ?
C16 P1 C10 C11 -145.4(6) . . . . ?
C5 P1 C10 C11 -37.9(7) . . . . ?
Ir2 P1 C10 C11 85.2(6) . . . . ?
C15 C10 C11 C12 2.2(12) . . . . ?
P1 C10 C11 C12 -175.6(7) . . . . ?
C10 C11 C12 C13 -2.3(14) . . . . ?
C11 C12 C13 C14 1.3(16) . . . . ?
C12 C13 C14 C15 -0.2(16) . . . . ?
C13 C14 C15 C10 0.1(14) . . . . ?
C11 C10 C15 C14 -1.1(11) . . . . ?
P1 C10 C15 C14 176.6(7) . . . . ?
C10 P1 C16 C17 56.1(7) . . . . ?
C5 P1 C16 C17 -52.0(8) . . . . ?
Ir2 P1 C16 C17 -178.0(6) . . . . ?
C10 P1 C16 C21 -124.9(6) . . . . ?
C5 P1 C16 C21 127.0(6) . . . . ?
Ir2 P1 C16 C21 1.0(7) . . . . ?
C21 C16 C17 C18 -3.1(14) . . . . ?
P1 C16 C17 C18 175.9(8) . . . . ?
C16 C17 C18 C19 3.1(17) . . . . ?
C17 C18 C19 C20 -1.5(18) . . . . ?
C18 C19 C20 C21 -0.1(16) . . . . ?
C17 C16 C21 C20 1.4(12) . . . . ?
P1 C16 C21 C20 -177.7(6) . . . . ?
C19 C20 C21 C16 0.2(13) . . . . ?
C5 P2 C22 C27 -65.3(7) . . . . ?
C6 P2 C22 C27 -173.7(6) . . . . ?
Ir1 P2 C22 C27 54.9(6) . . . . ?
C5 P2 C22 C23 111.6(6) . . . . ?
C6 P2 C22 C23 3.3(7) . . . . ?
Ir1 P2 C22 C23 -128.2(5) . . . . ?
C27 C22 C23 C24 -3.0(11) . . . . ?
P2 C22 C23 C24 -180.0(5) . . . . ?
C22 C23 C24 C25 3.6(11) . . . . ?
C23 C24 C25 C26 -1.0(12) . . . . ?
C24 C25 C26 C27 -2.2(13) . . . . ?
C23 C22 C27 C26 -0.1(12) . . . . ?
P2 C22 C27 C26 176.9(7) . . . . ?
C25 C26 C27 C22 2.8(13) . . . . ?
C9 P3 C28 C33 -148.6(5) . . . . ?
C8 P3 C28 C33 -40.8(6) . . . . ?
Ir1 P3 C28 C33 90.4(5) . . . . ?
C9 P3 C28 C29 36.4(6) . . . . ?
C8 P3 C28 C29 144.2(6) . . . . ?
Ir1 P3 C28 C29 -84.6(6) . . . . ?
C33 C28 C29 C30 -3.1(12) . . . . ?
P3 C28 C29 C30 172.0(7) . . . . ?
C28 C29 C30 C31 1.0(15) . . . . ?
C29 C30 C31 C32 1.2(14) . . . . ?
C30 C31 C32 C33 -1.2(12) . . . . ?
C29 C28 C33 C32 3.1(10) . . . . ?
P3 C28 C33 C32 -172.0(5) . . . . ?
C31 C32 C33 C28 -0.9(10) . . . . ?
C40 P4 C34 C35 -138.9(5) . . . . ?
C9 P4 C34 C35 113.6(5) . . . . ?
Ir2 P4 C34 C35 -10.8(5) . . . . ?
C40 P4 C34 C39 41.1(5) . . . . ?
C9 P4 C34 C39 -66.3(5) . . . . ?
Ir2 P4 C34 C39 169.2(4) . . . . ?
C39 C34 C35 C36 -0.5(9) . . . . ?
P4 C34 C35 C36 179.5(5) . . . . ?
C34 C35 C36 C37 0.5(11) . . . . ?
C35 C36 C37 C38 -0.5(12) . . . . ?
C36 C37 C38 C39 0.4(11) . . . . ?
C37 C38 C39 C34 -0.4(10) . . . . ?
C35 C34 C39 C38 0.5(9) . . . . ?
P4 C34 C39 C38 -179.6(5) . . . . ?
C34 P4 C40 C45 -112.6(6) . . . . ?
C9 P4 C40 C45 -6.3(6) . . . . ?
Ir2 P4 C40 C45 121.1(5) . . . . ?
C34 P4 C40 C41 65.2(6) . . . . ?
C9 P4 C40 C41 171.5(6) . . . . ?
Ir2 P4 C40 C41 -61.1(6) . . . . ?
C45 C40 C41 C42 -0.9(13) . . . . ?
P4 C40 C41 C42 -178.8(7) . . . . ?
C40 C41 C42 C43 -2.1(15) . . . . ?
C41 C42 C43 C44 3.5(14) . . . . ?
C42 C43 C44 C45 -2.1(12) . . . . ?
C41 C40 C45 C44 2.4(11) . . . . ?
P4 C40 C45 C44 -179.9(5) . . . . ?
C43 C44 C45 C40 -0.9(11) . . . . ?
C1 N1 C46 C47 -102(4) . . . . ?
C1 N1 C46 C51 78(4) . . . . ?
C51 C46 C47 C48 -1.9(11) . . . . ?
N1 C46 C47 C48 177.9(6) . . . . ?
C51 C46 C47 C52 177.8(7) . . . . ?
N1 C46 C47 C52 -2.4(10) . . . . ?
C46 C47 C48 C49 1.2(11) . . . . ?
C52 C47 C48 C49 -178.5(8) . . . . ?
C47 C48 C49 C50 -0.2(13) . . . . ?
C48 C49 C50 C51 -0.1(15) . . . . ?
C49 C50 C51 C46 -0.5(14) . . . . ?
C49 C50 C51 C53 -178.7(10) . . . . ?
C47 C46 C51 C50 1.5(11) . . . . ?
N1 C46 C51 C50 -178.3(7) . . . . ?
C47 C46 C51 C53 179.9(8) . . . . ?
N1 C46 C51 C53 0.0(12) . . . . ?
C59 C54 C55 C56 1.3(11) . . . . ?
N2 C54 C55 C56 -179.9(6) . . . . ?
C59 C54 C55 C60 -177.4(8) . . . . ?
N2 C54 C55 C60 1.3(11) . . . . ?
C54 C55 C56 C57 0.5(12) . . . . ?
C60 C55 C56 C57 179.3(9) . . . . ?
C55 C56 C57 C58 -2.4(14) . . . . ?
C56 C57 C58 C59 2.4(15) . . . . ?
C57 C58 C59 C54 -0.7(12) . . . . ?
C57 C58 C59 C61 -179.3(9) . . . . ?
C55 C54 C59 C58 -1.3(10) . . . . ?
N2 C54 C59 C58 180.0(6) . . . . ?
C55 C54 C59 C61 177.3(7) . . . . ?
N2 C54 C59 C61 -1.4(10) . . . . ?
C67 C62 C63 C64 3.4(13) . . . . ?
N3 C62 C63 C64 -176.6(7) . . . . ?
C67 C62 C63 C68 -174.2(9) . . . . ?
N3 C62 C63 C68 5.9(13) . . . . ?
C62 C63 C64 C65 -1.9(15) . . . . ?
C68 C63 C64 C65 175.6(11) . . . . ?
C63 C64 C65 C66 0.5(19) . . . . ?
C64 C65 C66 C67 -0.4(19) . . . . ?
C65 C66 C67 C62 1.6(16) . . . . ?
C65 C66 C67 C69 -173.5(11) . . . . ?
C63 C62 C67 C66 -3.3(13) . . . . ?
N3 C62 C67 C66 176.7(7) . . . . ?
C63 C62 C67 C69 171.9(8) . . . . ?
N3 C62 C67 C69 -8.2(11) . . . . ?
C4 N4 C70 C75 -168.4(13) . . . . ?
C4 N4 C70 C71 11.5(19) . . . . ?
C75 C70 C71 C72 -1.7(13) . . . . ?
N4 C70 C71 C72 178.3(8) . . . . ?
C75 C70 C71 C76 176.7(9) . . . . ?
N4 C70 C71 C76 -3.3(13) . . . . ?
C76 C71 C72 C73 179.5(10) . . . . ?
C70 C71 C72 C73 -2.2(15) . . . . ?
C71 C72 C73 C74 3.8(19) . . . . ?
C72 C73 C74 C75 -1.4(19) . . . . ?
C71 C70 C75 C74 4.0(14) . . . . ?
N4 C70 C75 C74 -176.0(7) . . . . ?
C71 C70 C75 C77 177.9(8) . . . . ?
N4 C70 C75 C77 -2.2(12) . . . . ?
C73 C74 C75 C70 -2.4(16) . . . . ?
C73 C74 C75 C77 -176.5(11) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 F11 . . 2_665 2.602(19) 0.840 2.009 126.9 no

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


####################################################################### 
# 
# 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__compound8
_database_code_depnum_ccdc_archive 'CCDC 1430891'
_audit_update_record             
;
2016-01-25 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C46 H42 Cl3 F6 Ir2 O4 P5 '
_chemical_formula_moiety         'C46 H42 Cl3 F6 Ir2 O4 P5 '
_chemical_formula_weight         1418.49
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z

#------------------------------------------------------------------------------

_cell_length_a                   12.621(3)
_cell_length_b                   14.450(3)
_cell_length_c                   14.580(3)
_cell_angle_alpha                67.321(8)
_cell_angle_beta                 85.710(8)
_cell_angle_gamma                88.282(9)
_cell_volume                     2446.6(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8487
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    153(2)

#------------------------------------------------------------------------------

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368.00
_exptl_absorpt_coefficient_mu    5.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_T_max  0.890

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            17171
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_theta_max         27.49
_diffrn_measured_fraction_theta_max 0.934
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.933
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       12

#==============================================================================

# 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             10475
_reflns_number_gt                7617
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1048
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         10475
_refine_ls_number_parameters     585
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0662P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.0010
_refine_diff_density_max         2.05
_refine_diff_density_min         -1.81
_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 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.444 7.990
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir(2) Ir 0.183720(16) 0.690310(15) 0.367150(15) 0.02115(6) Uani 1.00 1 d . . .
Ir(1) Ir 0.159480(17) 0.864650(15) 0.186230(15) 0.02235(6) Uani 1.00 1 d . . .
Cl(1) Cl 0.36925(11) 0.72114(11) 0.38247(11) 0.0299(3) Uani 1.00 1 d . . .
Cl(2) Cl 0.6218(2) 0.5834(2) 0.3030(2) 0.1094(10) Uani 1.00 1 d . . .
Cl(3) Cl 0.7254(4) 0.7700(3) 0.1669(4) 0.181(2) Uani 1.00 1 d . . .
P(1) P 0.14208(12) 0.79714(11) 0.45197(11) 0.0224(3) Uani 1.00 1 d . . .
P(2) P 0.24275(12) 0.95943(11) 0.26023(11) 0.0235(3) Uani 1.00 1 d . . .
P(3) P 0.32027(12) 0.81897(11) 0.12110(11) 0.0256(3) Uani 1.00 1 d . . .
P(4) P 0.25253(12) 0.60658(11) 0.26632(12) 0.0251(3) Uani 1.00 1 d . . .
P(5) P 0.5000 1.0000 0.5000 0.0257(7) Uani 1.00 2 d S . .
P(6) P 0.5552(6) 0.5389(5) 0.0128(5) 0.0913(18) Uiso 0.50 1 d P . .
F(1) F 0.5221(3) 0.9296(2) 0.4389(2) 0.0377(8) Uani 1.00 1 d . . .
F(2) F 0.4448(3) 1.0799(2) 0.4063(2) 0.0473(10) Uani 1.00 1 d . . .
F(3) F 0.6129(3) 1.0525(3) 0.4575(3) 0.0541(11) Uani 1.00 1 d . . .
F(4) F 0.4318(9) 0.5348(9) 0.0208(10) 0.214(5) Uiso 1.00 1 d . . .
F(5) F 0.5660(13) 0.6222(10) -0.0806(10) 0.121(4) Uiso 0.50 1 d P . .
F(6) F 0.5315(16) 0.4170(10) 0.1001(13) 0.157(6) Uiso 0.50 1 d P . .
F(7) F 0.5565(19) 0.5700(16) 0.0923(14) 0.192(8) Uiso 0.50 1 d P . .
F(8) F 0.6830(15) 0.518(2) 0.025(2) 0.251(12) Uiso 0.50 1 d P . .
O(1) O -0.0357(3) 0.7010(3) 0.2953(3) 0.0393(11) Uani 1.00 1 d . . .
O(2) O 0.1282(5) 0.5022(4) 0.5463(4) 0.0640(16) Uani 1.00 1 d . . .
O(3) O 0.0450(4) 0.8289(4) 0.0267(4) 0.0585(15) Uani 1.00 1 d . . .
O(4) O -0.0398(4) 0.9860(4) 0.1926(4) 0.0609(15) Uani 1.00 1 d . . .
C(1) C 0.0511(5) 0.7109(5) 0.3113(5) 0.0378(15) Uani 1.00 1 d . . .
C(2) C 0.1556(5) 0.5661(5) 0.4896(5) 0.0336(14) Uani 1.00 1 d . . .
C(3) C 0.0893(5) 0.8367(5) 0.0880(5) 0.0370(15) Uani 1.00 1 d . . .
C(4) C 0.0353(5) 0.9399(5) 0.1947(5) 0.0377(15) Uani 1.00 1 d . . .
C(5) C 0.2200(4) 0.9131(4) 0.3961(4) 0.0255(12) Uani 1.00 1 d . . .
C(6) C 0.3867(4) 0.9757(4) 0.2385(4) 0.0297(13) Uani 1.00 1 d . . .
C(7) C 0.4325(4) 0.9782(4) 0.1373(4) 0.0325(14) Uani 1.00 1 d . . .
C(8) C 0.4441(4) 0.8735(4) 0.1344(4) 0.0292(12) Uani 1.00 1 d . . .
C(9) C 0.3508(4) 0.6834(4) 0.1714(4) 0.0289(13) Uani 1.00 1 d . . .
C(10) C 0.1701(5) 0.7509(4) 0.5835(4) 0.0296(13) Uani 1.00 1 d . . .
C(11) C 0.1075(6) 0.7838(4) 0.6484(5) 0.0405(16) Uani 1.00 1 d . . .
C(12) C 0.1330(7) 0.7553(5) 0.7464(5) 0.0468(19) Uani 1.00 1 d . . .
C(13) C 0.2189(7) 0.6934(6) 0.7820(5) 0.053(2) Uani 1.00 1 d . . .
C(14) C 0.2803(6) 0.6571(6) 0.7186(5) 0.0490(19) Uani 1.00 1 d . . .
C(15) C 0.2555(5) 0.6877(5) 0.6180(4) 0.0397(16) Uani 1.00 1 d . . .
C(16) C 0.0023(4) 0.8306(4) 0.4536(4) 0.0264(12) Uani 1.00 1 d . . .
C(17) C -0.0371(5) 0.9268(4) 0.4219(4) 0.0334(14) Uani 1.00 1 d . . .
C(18) C -0.1467(5) 0.9427(4) 0.4277(5) 0.0370(15) Uani 1.00 1 d . . .
C(19) C -0.2162(5) 0.8620(5) 0.4637(5) 0.0422(16) Uani 1.00 1 d . . .
C(20) C -0.1770(5) 0.7671(5) 0.4960(5) 0.0444(17) Uani 1.00 1 d . . .
C(21) C -0.0682(5) 0.7499(4) 0.4904(5) 0.0360(14) Uani 1.00 1 d . . .
C(22) C 0.1989(5) 1.0904(4) 0.2178(4) 0.0315(13) Uani 1.00 1 d . . .
C(23) C 0.1688(7) 1.1386(5) 0.1202(6) 0.052(2) Uani 1.00 1 d . . .
C(24) C 0.1457(8) 1.2401(5) 0.0825(6) 0.063(2) Uani 1.00 1 d . . .
C(25) C 0.1530(7) 1.2961(5) 0.1423(6) 0.061(2) Uani 1.00 1 d . . .
C(26) C 0.1775(6) 1.2474(5) 0.2381(6) 0.0497(19) Uani 1.00 1 d . . .
C(27) C 0.2045(6) 1.1452(5) 0.2770(6) 0.0444(17) Uani 1.00 1 d . . .
C(28) C 0.3266(5) 0.8548(4) -0.0136(4) 0.0350(15) Uani 1.00 1 d . . .
C(29) C 0.3929(7) 0.8014(5) -0.0593(5) 0.053(2) Uani 1.00 1 d . . .
C(30) C 0.4019(8) 0.8333(7) -0.1621(6) 0.069(3) Uani 1.00 1 d . . .
C(31) C 0.3506(7) 0.9163(9) -0.2194(6) 0.073(3) Uani 1.00 1 d . . .
C(32) C 0.2877(6) 0.9719(8) -0.1757(6) 0.069(2) Uani 1.00 1 d . . .
C(33) C 0.2749(5) 0.9417(7) -0.0725(5) 0.057(2) Uani 1.00 1 d . . .
C(34) C 0.1520(4) 0.5716(4) 0.2032(4) 0.0279(12) Uani 1.00 1 d . . .
C(35) C 0.0694(5) 0.5101(4) 0.2626(4) 0.0347(14) Uani 1.00 1 d . . .
C(36) C -0.0150(5) 0.4874(5) 0.2219(5) 0.0373(15) Uani 1.00 1 d . . .
C(37) C -0.0213(6) 0.5263(5) 0.1200(5) 0.0466(18) Uani 1.00 1 d . . .
C(38) C 0.0634(6) 0.5861(5) 0.0580(5) 0.0493(19) Uani 1.00 1 d . . .
C(39) C 0.1475(5) 0.6103(4) 0.1006(5) 0.0379(15) Uani 1.00 1 d . . .
C(40) C 0.3264(4) 0.4900(4) 0.3267(4) 0.0299(13) Uani 1.00 1 d . . .
C(41) C 0.3671(5) 0.4675(4) 0.4189(5) 0.0356(14) Uani 1.00 1 d . . .
C(42) C 0.4272(5) 0.3821(5) 0.4603(6) 0.0440(17) Uani 1.00 1 d . . .
C(43) C 0.4488(5) 0.3175(5) 0.4104(6) 0.0463(18) Uani 1.00 1 d . . .
C(44) C 0.4078(6) 0.3408(5) 0.3176(6) 0.051(2) Uani 1.00 1 d . . .
C(45) C 0.3474(5) 0.4270(4) 0.2757(5) 0.0396(15) Uani 1.00 1 d . . .
C(46) C 0.7276(17) 0.6443(15) 0.2416(16) 0.194(8) Uiso 1.00 1 d . . .
H(1) H 0.1829 0.9659 0.4138 0.031 Uiso 1.00 1 c R . .
H(2) H 0.2897 0.9014 0.4256 0.031 Uiso 1.00 1 c R . .
H(3) H 0.4056 1.0391 0.2444 0.036 Uiso 1.00 1 c R . .
H(4) H 0.4209 0.9202 0.2915 0.036 Uiso 1.00 1 c R . .
H(5) H 0.5031 1.0110 0.1218 0.039 Uiso 1.00 1 c R . .
H(6) H 0.3856 1.0193 0.0851 0.039 Uiso 1.00 1 c R . .
H(7) H 0.4747 0.8280 0.1966 0.035 Uiso 1.00 1 c R . .
H(8) H 0.4952 0.8773 0.0782 0.035 Uiso 1.00 1 c R . .
H(9) H 0.3566 0.6599 0.1157 0.035 Uiso 1.00 1 c R . .
H(10) H 0.4208 0.6731 0.2003 0.035 Uiso 1.00 1 c R . .
H(11) H 0.0477 0.8257 0.6254 0.049 Uiso 1.00 1 c R . .
H(12) H 0.0908 0.7787 0.7899 0.056 Uiso 1.00 1 c R . .
H(13) H 0.2363 0.6756 0.8489 0.064 Uiso 1.00 1 c R . .
H(14) H 0.3378 0.6125 0.7429 0.059 Uiso 1.00 1 c R . .
H(15) H 0.2976 0.6649 0.5741 0.048 Uiso 1.00 1 c R . .
H(16) H 0.0101 0.9823 0.3960 0.040 Uiso 1.00 1 c R . .
H(17) H -0.1739 1.0092 0.4068 0.044 Uiso 1.00 1 c R . .
H(18) H -0.2908 0.8731 0.4658 0.051 Uiso 1.00 1 c R . .
H(19) H -0.2245 0.7118 0.5228 0.053 Uiso 1.00 1 c R . .
H(20) H -0.0418 0.6832 0.5115 0.043 Uiso 1.00 1 c R . .
H(21) H 0.1642 1.1014 0.0794 0.063 Uiso 1.00 1 c R . .
H(22) H 0.1249 1.2719 0.0163 0.076 Uiso 1.00 1 c R . .
H(23) H 0.1411 1.3665 0.1160 0.073 Uiso 1.00 1 c R . .
H(24) H 0.1764 1.2837 0.2804 0.060 Uiso 1.00 1 c R . .
H(25) H 0.2264 1.1141 0.3429 0.053 Uiso 1.00 1 c R . .
H(26) H 0.4310 0.7440 -0.0195 0.063 Uiso 1.00 1 c R . .
H(27) H 0.4446 0.7963 -0.1925 0.083 Uiso 1.00 1 c R . .
H(28) H 0.3572 0.9372 -0.2898 0.087 Uiso 1.00 1 c R . .
H(29) H 0.2532 1.0311 -0.2170 0.083 Uiso 1.00 1 c R . .
H(30) H 0.2321 0.9794 -0.0430 0.069 Uiso 1.00 1 c R . .
H(31) H 0.0721 0.4835 0.3330 0.042 Uiso 1.00 1 c R . .
H(32) H -0.0697 0.4447 0.2639 0.045 Uiso 1.00 1 c R . .
H(33) H -0.0816 0.5133 0.0916 0.056 Uiso 1.00 1 c R . .
H(34) H 0.0625 0.6094 -0.0124 0.059 Uiso 1.00 1 c R . .
H(35) H 0.2021 0.6536 0.0593 0.045 Uiso 1.00 1 c R . .
H(36) H 0.3534 0.5110 0.4535 0.043 Uiso 1.00 1 c R . .
H(37) H 0.4542 0.3669 0.5236 0.053 Uiso 1.00 1 c R . .
H(38) H 0.4906 0.2589 0.4390 0.056 Uiso 1.00 1 c R . .
H(39) H 0.4213 0.2974 0.2830 0.061 Uiso 1.00 1 c R . .
H(40) H 0.3205 0.4428 0.2123 0.048 Uiso 1.00 1 c R . .
H(41) H 0.7564 0.6090 0.1989 0.233 Uiso 1.00 1 c R . .
H(42) H 0.7803 0.6359 0.2911 0.233 Uiso 1.00 1 c R . .



#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SHELXS97
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ORTEP-II

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir(2) Ir(1) 2.8894(2) yes . .
Ir(2) Cl(1) 2.4390(14) yes . .
Ir(2) P(1) 2.3484(18) yes . .
Ir(2) P(4) 2.3446(19) yes . .
Ir(2) C(1) 1.881(7) yes . .
Ir(2) C(2) 2.002(5) yes . .
Ir(1) P(2) 2.3537(18) yes . .
Ir(1) P(3) 2.3601(15) yes . .
Ir(1) C(1) 2.611(6) yes . .
Ir(1) C(3) 1.912(8) yes . .
Ir(1) C(4) 1.904(7) yes . .
Cl(2) C(46) 1.63(2) yes . .
Cl(3) C(46) 1.720(19) yes . .
P(1) C(5) 1.835(5) yes . .
P(1) C(10) 1.830(6) yes . .
P(1) C(16) 1.817(6) yes . .
P(2) C(5) 1.832(5) yes . .
P(2) C(6) 1.827(6) yes . .
P(2) C(22) 1.832(6) yes . .
P(3) C(8) 1.828(6) yes . .
P(3) C(9) 1.848(6) yes . .
P(3) C(28) 1.824(6) yes . .
P(4) C(9) 1.824(5) yes . .
P(4) C(34) 1.813(7) yes . .
P(4) C(40) 1.836(5) yes . .
P(5) F(1) 1.597(4) yes . .
P(5) F(1) 1.597(4) yes . 2_676
P(5) F(2) 1.600(3) yes . .
P(5) F(2) 1.600(3) yes . 2_676
P(5) F(3) 1.600(4) yes . .
P(5) F(3) 1.600(4) yes . 2_676
P(6) P(6) 1.960(11) yes . 2_665
P(6) F(4) 1.554(14) yes . .
P(6) F(4) 1.335(18) yes . 2_665
P(6) F(5) 1.428(13) yes . .
P(6) F(6) 1.749(14) yes . .
P(6) F(6) 1.93(2) yes . 2_665
P(6) F(7) 1.40(2) yes . .
P(6) F(8) 1.64(2) yes . .
F(4) F(6) 1.66(2) yes . 2_665
F(5) F(6) 1.46(2) yes . 2_665
O(1) C(1) 1.161(8) yes . .
O(2) C(2) 1.022(7) yes . .
O(3) C(3) 1.131(10) yes . .
O(4) C(4) 1.138(9) yes . .
C(6) C(7) 1.531(9) yes . .
C(7) C(8) 1.532(10) yes . .
C(10) C(11) 1.400(10) yes . .
C(10) C(15) 1.384(9) yes . .
C(11) C(12) 1.386(10) yes . .
C(12) C(13) 1.382(11) yes . .
C(13) C(14) 1.404(12) yes . .
C(14) C(15) 1.415(10) yes . .
C(16) C(17) 1.375(8) yes . .
C(16) C(21) 1.396(8) yes . .
C(17) C(18) 1.398(9) yes . .
C(18) C(19) 1.387(9) yes . .
C(19) C(20) 1.358(10) yes . .
C(20) C(21) 1.391(9) yes . .
C(22) C(23) 1.397(10) yes . .
C(22) C(27) 1.385(12) yes . .
C(23) C(24) 1.383(10) yes . .
C(24) C(25) 1.408(14) yes . .
C(25) C(26) 1.355(12) yes . .
C(26) C(27) 1.404(9) yes . .
C(28) C(29) 1.418(11) yes . .
C(28) C(33) 1.394(9) yes . .
C(29) C(30) 1.384(12) yes . .
C(30) C(31) 1.348(13) yes . .
C(31) C(32) 1.401(16) yes . .
C(32) C(33) 1.394(11) yes . .
C(34) C(35) 1.397(8) yes . .
C(34) C(39) 1.386(9) yes . .
C(35) C(36) 1.365(10) yes . .
C(36) C(37) 1.379(10) yes . .
C(37) C(38) 1.419(10) yes . .
C(38) C(39) 1.386(12) yes . .
C(40) C(41) 1.390(10) yes . .
C(40) C(45) 1.390(11) yes . .
C(41) C(42) 1.378(8) yes . .
C(42) C(43) 1.398(13) yes . .
C(43) C(44) 1.398(12) yes . .
C(44) C(45) 1.390(9) yes . .
C(5) H(1) 0.990 no . .
C(5) H(2) 0.990 no . .
C(6) H(3) 0.990 no . .
C(6) H(4) 0.990 no . .
C(7) H(5) 0.990 no . .
C(7) H(6) 0.990 no . .
C(8) H(7) 0.990 no . .
C(8) H(8) 0.990 no . .
C(9) H(9) 0.990 no . .
C(9) H(10) 0.990 no . .
C(11) H(11) 0.950 no . .
C(12) H(12) 0.950 no . .
C(13) H(13) 0.950 no . .
C(14) H(14) 0.950 no . .
C(15) H(15) 0.950 no . .
C(17) H(16) 0.950 no . .
C(18) H(17) 0.950 no . .
C(19) H(18) 0.950 no . .
C(20) H(19) 0.950 no . .
C(21) H(20) 0.950 no . .
C(23) H(21) 0.950 no . .
C(24) H(22) 0.950 no . .
C(25) H(23) 0.950 no . .
C(26) H(24) 0.950 no . .
C(27) H(25) 0.950 no . .
C(29) H(26) 0.950 no . .
C(30) H(27) 0.950 no . .
C(31) H(28) 0.950 no . .
C(32) H(29) 0.950 no . .
C(33) H(30) 0.950 no . .
C(35) H(31) 0.950 no . .
C(36) H(32) 0.950 no . .
C(37) H(33) 0.950 no . .
C(38) H(34) 0.950 no . .
C(39) H(35) 0.950 no . .
C(41) H(36) 0.950 no . .
C(42) H(37) 0.950 no . .
C(43) H(38) 0.950 no . .
C(44) H(39) 0.950 no . .
C(45) H(40) 0.950 no . .
C(46) H(41) 0.990 no . .
C(46) H(42) 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ir(1) Ir(2) Cl(1) 95.81(3) yes . . .
Ir(1) Ir(2) P(1) 86.28(3) yes . . .
Ir(1) Ir(2) P(4) 87.41(3) yes . . .
Ir(1) Ir(2) C(1) 62.21(18) yes . . .
Ir(1) Ir(2) C(2) 163.46(19) yes . . .
Cl(1) Ir(2) P(1) 86.12(5) yes . . .
Cl(1) Ir(2) P(4) 85.05(5) yes . . .
Cl(1) Ir(2) C(1) 158.01(18) yes . . .
Cl(1) Ir(2) C(2) 100.6(2) yes . . .
P(1) Ir(2) P(4) 168.57(4) yes . . .
P(1) Ir(2) C(1) 92.8(2) yes . . .
P(1) Ir(2) C(2) 93.2(2) yes . . .
P(4) Ir(2) C(1) 92.7(2) yes . . .
P(4) Ir(2) C(2) 95.6(2) yes . . .
C(1) Ir(2) C(2) 101.3(2) yes . . .
Ir(2) Ir(1) P(2) 88.08(3) yes . . .
Ir(2) Ir(1) P(3) 87.91(3) yes . . .
Ir(2) Ir(1) C(1) 39.60(15) yes . . .
Ir(2) Ir(1) C(3) 113.41(18) yes . . .
Ir(2) Ir(1) C(4) 112.27(18) yes . . .
P(2) Ir(1) P(3) 94.34(5) yes . . .
P(2) Ir(1) C(1) 114.7(2) yes . . .
P(2) Ir(1) C(3) 158.49(19) yes . . .
P(2) Ir(1) C(4) 85.6(2) yes . . .
P(3) Ir(1) C(1) 113.17(16) yes . . .
P(3) Ir(1) C(3) 87.7(2) yes . . .
P(3) Ir(1) C(4) 159.80(18) yes . . .
C(1) Ir(1) C(3) 83.8(2) yes . . .
C(1) Ir(1) C(4) 84.9(2) yes . . .
C(3) Ir(1) C(4) 85.2(3) yes . . .
Ir(2) P(1) C(5) 110.6(2) yes . . .
Ir(2) P(1) C(10) 117.2(2) yes . . .
Ir(2) P(1) C(16) 113.4(2) yes . . .
C(5) P(1) C(10) 103.2(2) yes . . .
C(5) P(1) C(16) 108.3(2) yes . . .
C(10) P(1) C(16) 103.2(2) yes . . .
Ir(1) P(2) C(5) 114.5(2) yes . . .
Ir(1) P(2) C(6) 118.0(2) yes . . .
Ir(1) P(2) C(22) 113.9(2) yes . . .
C(5) P(2) C(6) 104.0(2) yes . . .
C(5) P(2) C(22) 103.8(3) yes . . .
C(6) P(2) C(22) 100.8(2) yes . . .
Ir(1) P(3) C(8) 118.6(2) yes . . .
Ir(1) P(3) C(9) 115.35(19) yes . . .
Ir(1) P(3) C(28) 113.6(2) yes . . .
C(8) P(3) C(9) 102.2(2) yes . . .
C(8) P(3) C(28) 100.6(3) yes . . .
C(9) P(3) C(28) 104.5(3) yes . . .
Ir(2) P(4) C(9) 111.2(2) yes . . .
Ir(2) P(4) C(34) 113.5(2) yes . . .
Ir(2) P(4) C(40) 117.3(2) yes . . .
C(9) P(4) C(34) 107.6(2) yes . . .
C(9) P(4) C(40) 102.1(2) yes . . .
C(34) P(4) C(40) 104.2(3) yes . . .
F(1) P(5) F(1) 180.0(2) yes . . 2_676
F(1) P(5) F(2) 89.2(2) yes . . .
F(1) P(5) F(2) 90.8(2) yes . . 2_676
F(1) P(5) F(3) 89.7(2) yes . . .
F(1) P(5) F(3) 90.3(2) yes . . 2_676
F(1) P(5) F(2) 90.8(2) yes 2_676 . .
F(1) P(5) F(2) 89.2(2) yes 2_676 . 2_676
F(1) P(5) F(3) 90.3(2) yes 2_676 . .
F(1) P(5) F(3) 89.7(2) yes 2_676 . 2_676
F(2) P(5) F(3) 90.6(2) yes . . .
F(2) P(5) F(3) 89.4(2) yes . . 2_676
F(2) P(5) F(3) 89.4(2) yes 2_676 . .
F(2) P(5) F(3) 90.6(2) yes 2_676 . 2_676
P(6) P(6) F(4) 42.7(6) yes 2_665 . .
P(6) P(6) F(4) 52.2(6) yes 2_665 . 2_665
P(6) P(6) F(5) 101.0(8) yes 2_665 . .
P(6) P(6) F(6) 62.5(7) yes 2_665 . .
P(6) P(6) F(6) 53.4(5) yes 2_665 . 2_665
P(6) P(6) F(7) 127.6(10) yes 2_665 . .
P(6) P(6) F(8) 131.0(13) yes 2_665 . .
F(4) P(6) F(4) 94.9(9) yes . . 2_665
F(4) P(6) F(5) 96.5(9) yes . . .
F(4) P(6) F(6) 78.5(8) yes . . .
F(4) P(6) F(6) 55.6(8) yes . . 2_665
F(4) P(6) F(7) 92.1(12) yes . . .
F(4) P(6) F(8) 167.1(10) yes . . .
F(4) P(6) F(5) 98.5(10) yes 2_665 . .
F(4) P(6) F(6) 63.5(8) yes 2_665 . .
F(4) P(6) F(6) 77.4(8) yes 2_665 . 2_665
F(4) P(6) F(7) 148.5(10) yes 2_665 . .
F(4) P(6) F(8) 80.1(14) yes 2_665 . .
F(5) P(6) F(6) 160.4(11) yes . . .
F(5) P(6) F(6) 48.8(9) yes . . 2_665
F(5) P(6) F(7) 111.2(11) yes . . .
F(5) P(6) F(8) 96.0(12) yes . . .
F(6) P(6) F(6) 115.9(9) yes . . 2_665
F(6) P(6) F(7) 88.1(11) yes . . .
F(6) P(6) F(8) 88.6(11) yes . . .
F(6) P(6) F(7) 130.5(11) yes 2_665 . .
F(6) P(6) F(8) 133.4(13) yes 2_665 . .
F(7) P(6) F(8) 86.3(17) yes . . .
P(6) F(4) P(6) 85.1(8) yes . . 2_665
P(6) F(4) F(6) 73.8(9) yes . . 2_665
P(6) F(4) F(6) 70.5(9) yes 2_665 . 2_665
P(6) F(5) F(6) 83.9(10) yes . . 2_665
P(6) F(6) P(6) 64.1(6) yes . . 2_665
P(6) F(6) F(4) 46.0(7) yes . . 2_665
P(6) F(6) F(5) 110.1(11) yes . . 2_665
P(6) F(6) F(4) 50.6(7) yes 2_665 . 2_665
P(6) F(6) F(5) 47.3(7) yes 2_665 . 2_665
F(4) F(6) F(5) 90.8(13) yes 2_665 . 2_665
Ir(2) C(1) Ir(1) 78.2(2) yes . . .
Ir(2) C(1) O(1) 163.3(5) yes . . .
Ir(1) C(1) O(1) 118.4(4) yes . . .
Ir(2) C(2) O(2) 169.1(7) yes . . .
Ir(1) C(3) O(3) 173.8(6) yes . . .
Ir(1) C(4) O(4) 175.0(7) yes . . .
P(1) C(5) P(2) 114.6(3) yes . . .
P(2) C(6) C(7) 115.0(4) yes . . .
C(6) C(7) C(8) 112.7(4) yes . . .
P(3) C(8) C(7) 114.7(4) yes . . .
P(3) C(9) P(4) 114.2(3) yes . . .
P(1) C(10) C(11) 119.4(4) yes . . .
P(1) C(10) C(15) 120.5(5) yes . . .
C(11) C(10) C(15) 119.9(6) yes . . .
C(10) C(11) C(12) 119.9(6) yes . . .
C(11) C(12) C(13) 121.1(7) yes . . .
C(12) C(13) C(14) 119.7(7) yes . . .
C(13) C(14) C(15) 119.3(6) yes . . .
C(10) C(15) C(14) 120.1(7) yes . . .
P(1) C(16) C(17) 125.3(4) yes . . .
P(1) C(16) C(21) 115.3(4) yes . . .
C(17) C(16) C(21) 119.4(5) yes . . .
C(16) C(17) C(18) 119.8(5) yes . . .
C(17) C(18) C(19) 120.4(6) yes . . .
C(18) C(19) C(20) 119.6(6) yes . . .
C(19) C(20) C(21) 120.7(6) yes . . .
C(16) C(21) C(20) 120.0(6) yes . . .
P(2) C(22) C(23) 119.2(6) yes . . .
P(2) C(22) C(27) 121.3(4) yes . . .
C(23) C(22) C(27) 119.2(6) yes . . .
C(22) C(23) C(24) 120.7(8) yes . . .
C(23) C(24) C(25) 120.1(7) yes . . .
C(24) C(25) C(26) 118.5(7) yes . . .
C(25) C(26) C(27) 122.2(9) yes . . .
C(22) C(27) C(26) 119.1(7) yes . . .
P(3) C(28) C(29) 120.4(4) yes . . .
P(3) C(28) C(33) 119.3(6) yes . . .
C(29) C(28) C(33) 119.9(6) yes . . .
C(28) C(29) C(30) 119.8(7) yes . . .
C(29) C(30) C(31) 120.6(10) yes . . .
C(30) C(31) C(32) 120.4(8) yes . . .
C(31) C(32) C(33) 120.9(8) yes . . .
C(28) C(33) C(32) 118.4(8) yes . . .
P(4) C(34) C(35) 117.2(4) yes . . .
P(4) C(34) C(39) 123.5(4) yes . . .
C(35) C(34) C(39) 119.0(6) yes . . .
C(34) C(35) C(36) 121.5(6) yes . . .
C(35) C(36) C(37) 120.2(6) yes . . .
C(36) C(37) C(38) 119.2(7) yes . . .
C(37) C(38) C(39) 119.8(7) yes . . .
C(34) C(39) C(38) 120.2(6) yes . . .
P(4) C(40) C(41) 121.1(5) yes . . .
P(4) C(40) C(45) 118.7(5) yes . . .
C(41) C(40) C(45) 120.0(5) yes . . .
C(40) C(41) C(42) 120.0(7) yes . . .
C(41) C(42) C(43) 120.9(7) yes . . .
C(42) C(43) C(44) 118.7(6) yes . . .
C(43) C(44) C(45) 120.5(8) yes . . .
C(40) C(45) C(44) 119.9(7) yes . . .
Cl(2) C(46) Cl(3) 122.6(13) yes . . .
P(1) C(5) H(1) 108.6 no . . .
P(1) C(5) H(2) 108.6 no . . .
P(2) C(5) H(1) 108.6 no . . .
P(2) C(5) H(2) 108.6 no . . .
H(1) C(5) H(2) 107.6 no . . .
P(2) C(6) H(3) 108.5 no . . .
P(2) C(6) H(4) 108.5 no . . .
C(7) C(6) H(3) 108.5 no . . .
C(7) C(6) H(4) 108.5 no . . .
H(3) C(6) H(4) 107.5 no . . .
C(6) C(7) H(5) 109.0 no . . .
C(6) C(7) H(6) 109.0 no . . .
C(8) C(7) H(5) 109.1 no . . .
C(8) C(7) H(6) 109.0 no . . .
H(5) C(7) H(6) 107.8 no . . .
P(3) C(8) H(7) 108.6 no . . .
P(3) C(8) H(8) 108.6 no . . .
C(7) C(8) H(7) 108.6 no . . .
C(7) C(8) H(8) 108.6 no . . .
H(7) C(8) H(8) 107.6 no . . .
P(3) C(9) H(9) 108.7 no . . .
P(3) C(9) H(10) 108.7 no . . .
P(4) C(9) H(9) 108.7 no . . .
P(4) C(9) H(10) 108.7 no . . .
H(9) C(9) H(10) 107.6 no . . .
C(10) C(11) H(11) 120.1 no . . .
C(12) C(11) H(11) 120.1 no . . .
C(11) C(12) H(12) 119.5 no . . .
C(13) C(12) H(12) 119.5 no . . .
C(12) C(13) H(13) 120.2 no . . .
C(14) C(13) H(13) 120.2 no . . .
C(13) C(14) H(14) 120.4 no . . .
C(15) C(14) H(14) 120.4 no . . .
C(10) C(15) H(15) 119.9 no . . .
C(14) C(15) H(15) 119.9 no . . .
C(16) C(17) H(16) 120.1 no . . .
C(18) C(17) H(16) 120.1 no . . .
C(17) C(18) H(17) 119.8 no . . .
C(19) C(18) H(17) 119.8 no . . .
C(18) C(19) H(18) 120.2 no . . .
C(20) C(19) H(18) 120.2 no . . .
C(19) C(20) H(19) 119.6 no . . .
C(21) C(20) H(19) 119.6 no . . .
C(16) C(21) H(20) 120.0 no . . .
C(20) C(21) H(20) 120.0 no . . .
C(22) C(23) H(21) 119.6 no . . .
C(24) C(23) H(21) 119.6 no . . .
C(23) C(24) H(22) 120.0 no . . .
C(25) C(24) H(22) 120.0 no . . .
C(24) C(25) H(23) 120.7 no . . .
C(26) C(25) H(23) 120.7 no . . .
C(25) C(26) H(24) 118.9 no . . .
C(27) C(26) H(24) 118.9 no . . .
C(22) C(27) H(25) 120.5 no . . .
C(26) C(27) H(25) 120.5 no . . .
C(28) C(29) H(26) 120.1 no . . .
C(30) C(29) H(26) 120.1 no . . .
C(29) C(30) H(27) 119.7 no . . .
C(31) C(30) H(27) 119.7 no . . .
C(30) C(31) H(28) 119.8 no . . .
C(32) C(31) H(28) 119.8 no . . .
C(31) C(32) H(29) 119.5 no . . .
C(33) C(32) H(29) 119.5 no . . .
C(28) C(33) H(30) 120.8 no . . .
C(32) C(33) H(30) 120.8 no . . .
C(34) C(35) H(31) 119.2 no . . .
C(36) C(35) H(31) 119.2 no . . .
C(35) C(36) H(32) 119.9 no . . .
C(37) C(36) H(32) 119.9 no . . .
C(36) C(37) H(33) 120.4 no . . .
C(38) C(37) H(33) 120.4 no . . .
C(37) C(38) H(34) 120.1 no . . .
C(39) C(38) H(34) 120.1 no . . .
C(34) C(39) H(35) 119.9 no . . .
C(38) C(39) H(35) 119.9 no . . .
C(40) C(41) H(36) 120.0 no . . .
C(42) C(41) H(36) 120.0 no . . .
C(41) C(42) H(37) 119.6 no . . .
C(43) C(42) H(37) 119.6 no . . .
C(42) C(43) H(38) 120.6 no . . .
C(44) C(43) H(38) 120.6 no . . .
C(43) C(44) H(39) 119.8 no . . .
C(45) C(44) H(39) 119.8 no . . .
C(40) C(45) H(40) 120.0 no . . .
C(44) C(45) H(40) 120.0 no . . .
Cl(2) C(46) H(41) 106.7 no . . .
Cl(2) C(46) H(42) 106.7 no . . .
Cl(3) C(46) H(41) 106.7 no . . .
Cl(3) C(46) H(42) 106.7 no . . .
H(41) C(46) H(42) 106.6 no . . .
