# Electronic Supplementary Material (ESI) for Faraday Discussions.
# This journal is © The Royal Society of Chemistry 2014

data_1

# start Validation Reply Form
_vrf_PLAT601_1
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        544 Ang3  
RESPONSE: No discrete solvent observed.
;
_vrf_PLAT971_1
;
PROBLEM: Check Calcd Residual Density  1.03A From     Ir1       5.13 eA-3  
RESPONSE: This is due to poor crystal quality.
;
# end Validation Reply Form

_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku (2014). CrystalStructure. Version 4.1. 
    Rigaku Corporation, Tokyo, Japan.

    Beurskens, P.T., Admiraal, G., Beurskens, G., Bosman, W.P., 
    Garcia-Granda, S., Gould, R.O., Smits, J.M.M. and 
    Smykalla, C. (1992). The DIRDIF program system, Technical 
    Report of the Crystallography Laboratory, University of 
    Nijmegen, The Netherlands. 
    PATTY

    Sheldrick, G. M. (2013). SHELXL2013. University of Gottingen, Germany.

    Rigaku (1998). REQAB. 
    Rigaku Corporation, Tokyo, Japan.

;


_chemical_formula_sum                             'C28 H18 F10 Ir N6 P'
_chemical_formula_moiety                          'C28 H18 F10 Ir N6 P'
_chemical_formula_weight                           851.67
_chemical_melting_point                            ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting                             monoclinic
_symmetry_space_group_name_H-M                    'C 1 2/c 1'
_symmetry_space_group_name_Hall                   '-C 2yc'
_symmetry_Int_Tables_number                        15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1   '+X,+Y,+Z'
2   '-X,+Y,1/2-Z'
3   '-X,-Y,-Z'
4   '+X,-Y,1/2+Z'
5   '1/2+X,1/2+Y,+Z'
6   '1/2-X,1/2+Y,1/2-Z'
7   '1/2-X,1/2-Y,-Z'
8   '1/2+X,1/2-Y,1/2+Z'
#------------------------------------------------------------------------------
_cell_length_a                                     25.778(6)
_cell_length_b                                     15.759(4)
_cell_length_c                                     16.308(4)
_cell_angle_alpha                                  90.0000
_cell_angle_beta                                   105.245(4)
_cell_angle_gamma                                  90.0000
_cell_volume                                       6392(3)
_cell_formula_units_Z                              8
_cell_measurement_reflns_used                      7489
_cell_measurement_theta_min                        1.53
_cell_measurement_theta_max                        25.35
_cell_measurement_temperature                      93
#------------------------------------------------------------------------------
_exptl_crystal_description                         prism
_exptl_crystal_colour                              yellow
_exptl_crystal_size_max                            0.200
_exptl_crystal_size_mid                            0.200
_exptl_crystal_size_min                            0.050
_exptl_crystal_density_diffrn                      1.770
_exptl_crystal_density_meas                        ?
_exptl_crystal_density_method                     'not measured'
_exptl_crystal_F_000                               3280.00
_exptl_absorpt_coefficient_mu                      4.327
_exptl_absorpt_correction_type                     multi-scan
_exptl_absorpt_process_details                    'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min                    0.304
_exptl_absorpt_correction_T_max                    0.805

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

_diffrn_ambient_temperature                        93
_diffrn_radiation_type                            'Mo K\a'
_diffrn_radiation_wavelength                       0.71075
_diffrn_measurement_device_type                   'Rigaku XtaLAB P200'
_diffrn_measurement_method                         ω
_diffrn_detector_area_resol_mean                   5.811
_diffrn_reflns_number                              36597
_diffrn_reflns_av_R_equivalents                    0.1620
_diffrn_reflns_theta_min                           1.530
_diffrn_reflns_theta_max                           25.406
_diffrn_reflns_theta_full                          25.000
_diffrn_measured_fraction_theta_max                0.999
_diffrn_measured_fraction_theta_full               0.999
_diffrn_reflns_Laue_measured_fraction_max          0.999
_diffrn_reflns_Laue_measured_fraction_full         0.999
_diffrn_reflns_point_group_measured_fraction_max   0.999
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_limit_h_min                        -30
_diffrn_reflns_limit_h_max                         31
_diffrn_reflns_limit_k_min                        -19
_diffrn_reflns_limit_k_max                         19
_diffrn_reflns_limit_l_min                        -19
_diffrn_reflns_limit_l_max                         19
_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                               5884
_reflns_number_gt                                  4975
_reflns_threshold_expression                       F²>2.0σ(F²)
_refine_ls_structure_factor_coef                   Fsqd
_refine_ls_R_factor_all                            0.0801
_refine_ls_R_factor_gt                             0.0701
_refine_ls_wR_factor_ref                           0.1947
_refine_ls_wR_factor_gt                            0.1819
_refine_ls_number_restraints                       0
_refine_ls_hydrogen_treatment                      constr
_refine_ls_number_reflns                           5884
_refine_ls_number_parameters                       415
_refine_ls_goodness_of_fit_ref                     1.066
_refine_ls_weighting_scheme                        calc
_refine_ls_weighting_details
           'w = 1/[σ²(Fo²)+(0.1338P)²+0.0000P] 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                           5.29
_refine_diff_density_min                          -1.55
_refine_ls_extinction_method                       none
_refine_ls_extinction_coef                         ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'C' 'C'  0.0033 0.0016 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'H' 'H'  0.0000 0.0000 
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
  'F' 'F'  0.0171 0.0103 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'Ir' 'Ir'  -1.4442 7.9887 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'N' 'N'  0.0061 0.0033 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'P' 'P'  0.1023 0.0942 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# 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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Ir1 Ir 0.65276(2) 0.63612(2) 0.14984(2) 0.02284(19) Uani 1 8 d . . .
 P1 P 0.84688(11) 0.57992(13) 0.49050(13) 0.0328(5) Uani 1 8 d . . .
 F1 F 0.8122(2) 0.6659(3) 0.4600(3) 0.0413(12) Uani 1 8 d . . .
 F2 F 0.8810(2) 0.4964(3) 0.5227(3) 0.0453(13) Uani 1 8 d . . .
 F3 F 0.8866(3) 0.6348(3) 0.5645(4) 0.0409(15) Uani 1 8 d . . .
 F4 F 0.8065(2) 0.5278(3) 0.4181(3) 0.0422(13) Uani 1 8 d . . .
 F5 F 0.8105(2) 0.5616(3) 0.5552(3) 0.0409(12) Uani 1 8 d . . .
 F6 F 0.8831(3) 0.6007(3) 0.4282(3) 0.0458(14) Uani 1 8 d . . .
 F19 F 0.7431(3) 0.6488(3) -0.1057(3) 0.0405(13) Uani 1 8 d . . .
 F21 F 0.5559(2) 0.6573(4) -0.1887(3) 0.0440(13) Uani 1 8 d . . .
 F39 F 0.5416(2) 0.3512(3) 0.0981(4) 0.0428(13) Uani 1 8 d . . .
 F41 F 0.7266(2) 0.3138(3) 0.1411(3) 0.0386(12) Uani 1 8 d . . .
 N1 N 0.6658(3) 0.6370(4) 0.2861(5) 0.0260(18) Uani 1 8 d . . .
 N3 N 0.6766(3) 0.7069(4) 0.4053(4) 0.0300(16) Uani 1 8 d . . .
 N7 N 0.6510(3) 0.7700(4) 0.1810(4) 0.0251(14) Uani 1 8 d . . .
 N10 N 0.6535(3) 0.8700(4) 0.2749(5) 0.0292(17) Uani 1 8 d . . .
 N11 N 0.7319(3) 0.6427(4) 0.1538(5) 0.0234(16) Uani 1 8 d . . .
 N31 N 0.5725(3) 0.6178(5) 0.1348(4) 0.0248(14) Uani 1 8 d . . .
 C2 C 0.6653(3) 0.7135(5) 0.3190(4) 0.0252(17) Uani 1 8 d . . .
 C4 C 0.6846(4) 0.6213(6) 0.4255(6) 0.034(2) Uani 1 8 d . . .
 C5 C 0.6768(3) 0.5802(5) 0.3503(5) 0.0259(17) Uani 1 8 d . . .
 C6 C 0.6563(3) 0.7855(5) 0.2623(4) 0.0274(17) Uani 1 8 d . . .
 C8 C 0.6440(4) 0.8468(6) 0.1401(5) 0.0276(19) Uani 1 8 d . . .
 C9 C 0.6459(4) 0.9085(5) 0.1986(5) 0.035(2) Uani 1 8 d . . .
 C12 C 0.7444(4) 0.6426(4) 0.0756(5) 0.027(2) Uani 1 8 d . . .
 C13 C 0.7981(4) 0.6384(4) 0.0731(6) 0.030(2) Uani 1 8 d . . .
 C14 C 0.8392(5) 0.6357(4) 0.1467(6) 0.031(2) Uani 1 8 d . . .
 C15 C 0.8273(4) 0.6395(4) 0.2256(6) 0.028(2) Uani 1 8 d . . .
 C16 C 0.7738(4) 0.6424(4) 0.2254(5) 0.027(2) Uani 1 8 d . . .
 C17 C 0.6459(4) 0.6461(5) 0.0240(6) 0.027(2) Uani 1 8 d . . .
 C18 C 0.6971(4) 0.6441(4) 0.0051(5) 0.0243(19) Uani 1 8 d . . .
 C19 C 0.6958(4) 0.6482(5) -0.0857(5) 0.034(2) Uani 1 8 d . . .
 C20 C 0.6494(4) 0.6512(5) -0.1481(5) 0.031(2) Uani 1 8 d . . .
 C21 C 0.6025(4) 0.6533(6) -0.1254(5) 0.033(2) Uani 1 8 d . . .
 C22 C 0.5991(4) 0.6504(5) -0.0422(5) 0.0287(18) Uani 1 8 d . . .
 C32 C 0.5544(3) 0.5350(5) 0.1243(5) 0.0299(17) Uani 1 8 d . . .
 C33 C 0.5006(4) 0.5180(6) 0.1166(6) 0.043(2) Uani 1 8 d . . .
 C34 C 0.4635(5) 0.5820(6) 0.1158(6) 0.049(2) Uani 1 8 d . . .
 C35 C 0.4827(4) 0.6662(6) 0.1265(6) 0.045(2) Uani 1 8 d . . .
 C36 C 0.5368(4) 0.6811(5) 0.1358(5) 0.0316(18) Uani 1 8 d . . .
 C37 C 0.6502(3) 0.5076(5) 0.1383(4) 0.0262(18) Uani 1 8 d . . .
 C38 C 0.5972(3) 0.4751(5) 0.1252(4) 0.0272(17) Uani 1 8 d . . .
 C39 C 0.5912(4) 0.3853(6) 0.1148(5) 0.0323(19) Uani 1 8 d . . .
 C40 C 0.6335(4) 0.3306(4) 0.1189(5) 0.0291(19) Uani 1 8 d . . .
 C41 C 0.6832(4) 0.3678(4) 0.1360(5) 0.0275(19) Uani 1 8 d . . .
 C42 C 0.6932(3) 0.4524(5) 0.1451(4) 0.0260(16) Uani 1 8 d . . .
 H3 H 0.67867 0.75373 0.44558 0.0359 Uiso 1 8 calc R . .
 H4 H 0.69369 0.59676 0.48067 0.0404 Uiso 1 8 calc R . .
 H5 H 0.67874 0.52046 0.34371 0.0311 Uiso 1 8 calc R . .
 H8 H 0.63882 0.85528 0.08076 0.0331 Uiso 1 8 calc R . .
 H9 H 0.64247 0.96779 0.18803 0.0423 Uiso 1 8 calc R . .
 H10 H 0.65642 0.89823 0.32952 0.0350 Uiso 1 8 calc R . .
 H13 H 0.8064 0.63739 0.01969 0.0362 Uiso 1 8 calc R . .
 H14 H 0.87543 0.63123 0.14405 0.0377 Uiso 1 8 calc R . .
 H15 H 0.85494 0.64012 0.27722 0.0338 Uiso 1 8 calc R . .
 H16 H 0.76551 0.64423 0.27881 0.0329 Uiso 1 8 calc R . .
 H20 H 0.64967 0.65188 -0.20623 0.0369 Uiso 1 8 calc R . .
 H22 H 0.56498 0.65122 -0.03026 0.0344 Uiso 1 8 calc R . .
 H33 H 0.48879 0.46065 0.11178 0.0521 Uiso 1 8 calc R . .
 H34 H 0.42653 0.56952 0.10834 0.0587 Uiso 1 8 calc R . .
 H35 H 0.45879 0.7119 0.12724 0.0534 Uiso 1 8 calc R . .
 H36 H 0.54958 0.7379 0.14318 0.0379 Uiso 1 8 calc R . .
 H40 H 0.62853 0.2712 0.11042 0.0349 Uiso 1 8 calc R . .
 H42 H 0.72894 0.47344 0.15601 0.0312 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection
                                'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_cell_refinement
                                               'CrystalClear-SM Expert 2.1 b28'
_computing_data_reduction
                                               'CrystalClear-SM Expert 2.1 b28'
_computing_structure_solution
                                         'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement
                                                'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material
                                          'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics                     'CrystalStructure 4.1'

#==============================================================================
# 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 N1 2.158(8) yes . .
Ir1 N7 2.173(6) yes . .
Ir1 N11 2.027(8) yes . .
Ir1 N31 2.038(8) yes . .
Ir1 C17 2.019(10) yes . .
Ir1 C37 2.033(8) yes . .
P1 F1 1.627(5) yes . .
P1 F2 1.593(5) yes . .
P1 F3 1.614(5) yes . .
P1 F4 1.583(5) yes . .
P1 F5 1.611(7) yes . .
P1 F6 1.586(7) yes . .
F19 C19 1.342(14) yes . .
F21 C21 1.365(10) yes . .
F39 C39 1.346(11) yes . .
F41 C41 1.390(10) yes . .
N1 C2 1.322(10) yes . .
N1 C5 1.349(10) yes . .
N3 C2 1.364(9) yes . .
N3 C4 1.391(11) yes . .
N7 C6 1.320(10) yes . .
N7 C8 1.371(10) yes . .
N10 C6 1.352(9) yes . .
N10 C9 1.351(11) yes . .
N11 C12 1.395(13) yes . .
N11 C16 1.367(11) yes . .
N31 C32 1.381(11) yes . .
N31 C36 1.360(12) yes . .
C2 C6 1.443(10) yes . .
C4 C5 1.355(12) yes . .
C8 C9 1.355(12) yes . .
C12 C13 1.397(16) yes . .
C12 C18 1.440(11) yes . .
C13 C14 1.377(13) yes . .
C14 C15 1.400(15) yes . .
C15 C16 1.378(15) yes . .
C17 C18 1.432(16) yes . .
C17 C22 1.393(12) yes . .
C18 C19 1.473(12) yes . .
C19 C20 1.353(12) yes . .
C20 C21 1.355(15) yes . .
C21 C22 1.383(13) yes . .
C32 C33 1.385(14) yes . .
C32 C38 1.450(12) yes . .
C33 C34 1.388(15) yes . .
C34 C35 1.411(14) yes . .
C35 C36 1.384(15) yes . .
C37 C38 1.420(12) yes . .
C37 C42 1.392(12) yes . .
C38 C39 1.429(12) yes . .
C39 C40 1.378(13) yes . .
C40 C41 1.369(13) yes . .
C41 C42 1.359(10) yes . .
N3 H3 0.980 no . .
N10 H10 0.980 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C20 H20 0.950 no . .
C22 H22 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C40 H40 0.950 no . .
C42 H42 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
N1 Ir1 N7 76.1(2) yes . . .
N1 Ir1 N11 94.8(3) yes . . .
N1 Ir1 N31 90.2(3) yes . . .
N1 Ir1 C17 173.9(3) yes . . .
N1 Ir1 C37 95.4(2) yes . . .
N7 Ir1 N11 91.5(3) yes . . .
N7 Ir1 N31 94.7(3) yes . . .
N7 Ir1 C17 99.2(3) yes . . .
N7 Ir1 C37 170.5(3) yes . . .
N11 Ir1 N31 172.8(3) yes . . .
N11 Ir1 C17 81.2(4) yes . . .
N11 Ir1 C37 93.6(3) yes . . .
N31 Ir1 C17 94.2(4) yes . . .
N31 Ir1 C37 80.8(3) yes . . .
C17 Ir1 C37 89.5(3) yes . . .
F1 P1 F2 178.6(3) yes . . .
F1 P1 F3 88.4(3) yes . . .
F1 P1 F4 90.2(3) yes . . .
F1 P1 F5 88.9(3) yes . . .
F1 P1 F6 90.1(3) yes . . .
F2 P1 F3 90.5(3) yes . . .
F2 P1 F4 90.9(3) yes . . .
F2 P1 F5 90.1(3) yes . . .
F2 P1 F6 90.8(3) yes . . .
F3 P1 F4 178.3(3) yes . . .
F3 P1 F5 88.3(3) yes . . .
F3 P1 F6 90.2(3) yes . . .
F4 P1 F5 90.8(3) yes . . .
F4 P1 F6 90.7(3) yes . . .
F5 P1 F6 178.2(3) yes . . .
Ir1 N1 C2 114.1(5) yes . . .
Ir1 N1 C5 137.6(5) yes . . .
C2 N1 C5 108.2(7) yes . . .
C2 N3 C4 107.3(6) yes . . .
Ir1 N7 C6 114.3(5) yes . . .
Ir1 N7 C8 138.7(5) yes . . .
C6 N7 C8 106.9(6) yes . . .
C6 N10 C9 107.6(7) yes . . .
Ir1 N11 C12 116.3(6) yes . . .
Ir1 N11 C16 126.1(7) yes . . .
C12 N11 C16 117.4(8) yes . . .
Ir1 N31 C32 116.6(6) yes . . .
Ir1 N31 C36 124.3(6) yes . . .
C32 N31 C36 119.1(8) yes . . .
N1 C2 N3 109.1(6) yes . . .
N1 C2 C6 118.3(7) yes . . .
N3 C2 C6 132.5(7) yes . . .
N3 C4 C5 105.8(7) yes . . .
N1 C5 C4 109.6(7) yes . . .
N7 C6 N10 109.9(6) yes . . .
N7 C6 C2 117.0(6) yes . . .
N10 C6 C2 133.0(7) yes . . .
N7 C8 C9 108.3(7) yes . . .
N10 C9 C8 107.3(7) yes . . .
N11 C12 C13 119.7(7) yes . . .
N11 C12 C18 112.3(9) yes . . .
C13 C12 C18 128.0(9) yes . . .
C12 C13 C14 121.1(10) yes . . .
C13 C14 C15 119.7(11) yes . . .
C14 C15 C16 117.4(8) yes . . .
N11 C16 C15 124.6(9) yes . . .
Ir1 C17 C18 112.2(6) yes . . .
Ir1 C17 C22 128.2(9) yes . . .
C18 C17 C22 119.5(9) yes . . .
C12 C18 C17 117.6(8) yes . . .
C12 C18 C19 126.4(10) yes . . .
C17 C18 C19 116.0(8) yes . . .
F19 C19 C18 117.6(8) yes . . .
F19 C19 C20 119.8(8) yes . . .
C18 C19 C20 122.6(10) yes . . .
C19 C20 C21 118.1(8) yes . . .
F21 C21 C20 117.8(8) yes . . .
F21 C21 C22 118.2(9) yes . . .
C20 C21 C22 124.0(8) yes . . .
C17 C22 C21 119.8(10) yes . . .
N31 C32 C33 119.5(8) yes . . .
N31 C32 C38 112.5(7) yes . . .
C33 C32 C38 128.0(8) yes . . .
C32 C33 C34 122.0(9) yes . . .
C33 C34 C35 117.7(10) yes . . .
C34 C35 C36 118.9(10) yes . . .
N31 C36 C35 122.7(8) yes . . .
Ir1 C37 C38 112.3(6) yes . . .
Ir1 C37 C42 127.5(6) yes . . .
C38 C37 C42 120.1(7) yes . . .
C32 C38 C37 117.7(7) yes . . .
C32 C38 C39 125.8(8) yes . . .
C37 C38 C39 116.5(8) yes . . .
F39 C39 C38 119.2(8) yes . . .
F39 C39 C40 117.2(8) yes . . .
C38 C39 C40 123.6(9) yes . . .
C39 C40 C41 115.4(7) yes . . .
F41 C41 C40 116.5(6) yes . . .
F41 C41 C42 117.8(8) yes . . .
C40 C41 C42 125.6(8) yes . . .
C37 C42 C41 118.7(8) yes . . .
C2 N3 H3 126.357 no . . .
C4 N3 H3 126.374 no . . .
C6 N10 H10 126.205 no . . .
C9 N10 H10 126.190 no . . .
N3 C4 H4 127.108 no . . .
C5 C4 H4 127.127 no . . .
N1 C5 H5 125.181 no . . .
C4 C5 H5 125.171 no . . .
N7 C8 H8 125.837 no . . .
C9 C8 H8 125.844 no . . .
N10 C9 H9 126.379 no . . .
C8 C9 H9 126.363 no . . .
C12 C13 H13 119.459 no . . .
C14 C13 H13 119.465 no . . .
C13 C14 H14 120.151 no . . .
C15 C14 H14 120.135 no . . .
C14 C15 H15 121.288 no . . .
C16 C15 H15 121.291 no . . .
N11 C16 H16 117.724 no . . .
C15 C16 H16 117.724 no . . .
C19 C20 H20 120.936 no . . .
C21 C20 H20 120.920 no . . .
C17 C22 H22 120.100 no . . .
C21 C22 H22 120.106 no . . .
C32 C33 H33 118.976 no . . .
C34 C33 H33 118.989 no . . .
C33 C34 H34 121.144 no . . .
C35 C34 H34 121.146 no . . .
C34 C35 H35 120.537 no . . .
C36 C35 H35 120.549 no . . .
N31 C36 H36 118.658 no . . .
C35 C36 H36 118.648 no . . .
C39 C40 H40 122.292 no . . .
C41 C40 H40 122.293 no . . .
C37 C42 H42 120.670 no . . .
C41 C42 H42 120.655 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Ir1 N7 C6 -2.4(4) no . . . .
N1 Ir1 N7 C8 -179.6(8) no . . . .
N7 Ir1 N1 C2 1.2(5) no . . . .
N7 Ir1 N1 C5 -175.5(9) no . . . .
N1 Ir1 N11 C12 179.0(4) no . . . .
N1 Ir1 N11 C16 3.1(4) no . . . .
N11 Ir1 N1 C2 91.5(5) no . . . .
N11 Ir1 N1 C5 -85.2(8) no . . . .
N1 Ir1 N31 C32 -95.7(4) no . . . .
N1 Ir1 N31 C36 83.4(5) no . . . .
N31 Ir1 N1 C2 -93.6(5) no . . . .
N31 Ir1 N1 C5 89.7(8) no . . . .
N1 Ir1 C37 C38 90.3(4) no . . . .
N1 Ir1 C37 C42 -87.0(6) no . . . .
C37 Ir1 N1 C2 -174.4(5) no . . . .
C37 Ir1 N1 C5 8.9(8) no . . . .
N7 Ir1 N11 C12 -104.8(4) no . . . .
N7 Ir1 N11 C16 79.3(4) no . . . .
N11 Ir1 N7 C6 -97.0(5) no . . . .
N11 Ir1 N7 C8 85.8(7) no . . . .
N7 Ir1 N31 C32 -171.8(4) no . . . .
N7 Ir1 N31 C36 7.2(5) no . . . .
N31 Ir1 N7 C6 86.6(5) no . . . .
N31 Ir1 N7 C8 -90.5(7) no . . . .
N7 Ir1 C17 C18 95.6(5) no . . . .
N7 Ir1 C17 C22 -87.6(6) no . . . .
C17 Ir1 N7 C6 -178.3(5) no . . . .
C17 Ir1 N7 C8 4.5(8) no . . . .
N11 Ir1 C17 C18 5.5(4) no . . . .
N11 Ir1 C17 C22 -177.7(6) no . . . .
C17 Ir1 N11 C12 -5.7(4) no . . . .
C17 Ir1 N11 C16 178.4(5) no . . . .
N11 Ir1 C37 C38 -174.5(4) no . . . .
N11 Ir1 C37 C42 8.1(6) no . . . .
C37 Ir1 N11 C12 83.3(4) no . . . .
C37 Ir1 N11 C16 -92.7(4) no . . . .
N31 Ir1 C17 C18 -168.9(5) no . . . .
N31 Ir1 C17 C22 7.8(6) no . . . .
C17 Ir1 N31 C32 88.6(5) no . . . .
C17 Ir1 N31 C36 -92.4(5) no . . . .
N31 Ir1 C37 C38 1.0(4) no . . . .
N31 Ir1 C37 C42 -176.3(6) no . . . .
C37 Ir1 N31 C32 -0.2(4) no . . . .
C37 Ir1 N31 C36 178.8(5) no . . . .
C17 Ir1 C37 C38 -93.3(5) no . . . .
C17 Ir1 C37 C42 89.3(6) no . . . .
C37 Ir1 C17 C18 -88.2(5) no . . . .
C37 Ir1 C17 C22 88.6(6) no . . . .
Ir1 N1 C2 N3 -176.9(4) no . . . .
Ir1 N1 C2 C6 0.1(10) no . . . .
Ir1 N1 C5 C4 175.4(6) no . . . .
C2 N1 C5 C4 -1.4(10) no . . . .
C5 N1 C2 N3 0.7(10) no . . . .
C5 N1 C2 C6 177.7(7) no . . . .
C2 N3 C4 C5 -1.1(10) no . . . .
C4 N3 C2 N1 0.2(10) no . . . .
C4 N3 C2 C6 -176.2(8) no . . . .
Ir1 N7 C6 N10 -178.7(4) no . . . .
Ir1 N7 C6 C2 3.2(9) no . . . .
Ir1 N7 C8 C9 178.0(5) no . . . .
C6 N7 C8 C9 0.7(9) no . . . .
C8 N7 C6 N10 -0.6(9) no . . . .
C8 N7 C6 C2 -178.7(7) no . . . .
C6 N10 C9 C8 0.1(10) no . . . .
C9 N10 C6 N7 0.3(10) no . . . .
C9 N10 C6 C2 178.0(8) no . . . .
Ir1 N11 C12 C13 -173.6(4) no . . . .
Ir1 N11 C12 C18 4.4(6) no . . . .
Ir1 N11 C16 C15 174.1(4) no . . . .
C12 N11 C16 C15 -1.9(9) no . . . .
C16 N11 C12 C13 2.7(8) no . . . .
C16 N11 C12 C18 -179.2(5) no . . . .
Ir1 N31 C32 C33 177.8(4) no . . . .
Ir1 N31 C32 C38 -0.6(7) no . . . .
Ir1 N31 C36 C35 -179.1(4) no . . . .
C32 N31 C36 C35 -0.1(11) no . . . .
C36 N31 C32 C33 -1.2(10) no . . . .
C36 N31 C32 C38 -179.7(6) no . . . .
N1 C2 C6 N7 -2.3(12) no . . . .
N1 C2 C6 N10 -179.9(8) no . . . .
N3 C2 C6 N7 173.9(8) no . . . .
N3 C2 C6 N10 -3.7(17) no . . . .
N3 C4 C5 N1 1.5(10) no . . . .
N7 C8 C9 N10 -0.5(10) no . . . .
N11 C12 C13 C14 -1.0(9) no . . . .
N11 C12 C18 C17 0.4(8) no . . . .
N11 C12 C18 C19 177.1(5) no . . . .
C13 C12 C18 C17 178.3(6) no . . . .
C13 C12 C18 C19 -5.1(10) no . . . .
C18 C12 C13 C14 -178.7(6) no . . . .
C12 C13 C14 C15 -1.8(10) no . . . .
C13 C14 C15 C16 2.6(9) no . . . .
C14 C15 C16 N11 -0.8(9) no . . . .
Ir1 C17 C18 C12 -4.9(7) no . . . .
Ir1 C17 C18 C19 178.1(4) no . . . .
Ir1 C17 C22 C21 -177.1(5) no . . . .
C18 C17 C22 C21 -0.6(11) no . . . .
C22 C17 C18 C12 178.0(6) no . . . .
C22 C17 C18 C19 1.0(10) no . . . .
C12 C18 C19 F19 1.5(10) no . . . .
C12 C18 C19 C20 -178.5(6) no . . . .
C17 C18 C19 F19 178.2(6) no . . . .
C17 C18 C19 C20 -1.8(10) no . . . .
F19 C19 C20 C21 -177.8(6) no . . . .
C18 C19 C20 C21 2.2(11) no . . . .
C19 C20 C21 F21 179.3(7) no . . . .
C19 C20 C21 C22 -1.7(12) no . . . .
F21 C21 C22 C17 179.9(6) no . . . .
C20 C21 C22 C17 0.9(12) no . . . .
N31 C32 C33 C34 2.6(12) no . . . .
N31 C32 C38 C37 1.5(9) no . . . .
N31 C32 C38 C39 -179.2(6) no . . . .
C33 C32 C38 C37 -176.7(7) no . . . .
C33 C32 C38 C39 2.5(12) no . . . .
C38 C32 C33 C34 -179.3(7) no . . . .
C32 C33 C34 C35 -2.4(13) no . . . .
C33 C34 C35 C36 1.0(14) no . . . .
C34 C35 C36 N31 0.2(13) no . . . .
Ir1 C37 C38 C32 -1.7(8) no . . . .
Ir1 C37 C38 C39 178.9(4) no . . . .
Ir1 C37 C42 C41 179.5(4) no . . . .
C38 C37 C42 C41 2.3(10) no . . . .
C42 C37 C38 C32 175.9(6) no . . . .
C42 C37 C38 C39 -3.5(10) no . . . .
C32 C38 C39 F39 3.8(12) no . . . .
C32 C38 C39 C40 -177.8(6) no . . . .
C37 C38 C39 F39 -176.9(6) no . . . .
C37 C38 C39 C40 1.5(11) no . . . .
F39 C39 C40 C41 180.0(6) no . . . .
C38 C39 C40 C41 1.6(11) no . . . .
C39 C40 C41 F41 179.5(7) no . . . .
C39 C40 C41 C42 -3.0(12) no . . . .
F41 C41 C42 C37 178.6(6) no . . . .
C40 C41 C42 C37 1.1(12) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F19 C12 2.950(11) no . .
F19 C13 2.892(10) no . .
F19 C21 3.554(12) no . .
F21 C19 3.560(12) no . .
F39 C32 2.935(10) no . .
F39 C33 2.878(11) no . .
F39 C41 3.548(11) no . .
F41 C39 3.586(12) no . .
N1 C16 3.191(14) no . .
N3 N10 3.289(9) no . .
N7 C36 3.166(11) no . .
N11 C14 2.800(15) no . .
N11 C42 3.152(10) no . .
N31 C22 3.179(12) no . .
N31 C34 2.802(14) no . .
C2 C8 3.520(11) no . .
C5 C6 3.523(10) no . .
C5 C37 3.533(10) no . .
C12 C15 2.793(11) no . .
C12 C37 3.574(13) no . .
C12 C42 3.577(11) no . .
C13 C16 2.718(14) no . .
C13 C19 3.176(12) no . .
C17 C20 2.833(14) no . .
C17 C38 3.556(13) no . .
C18 C21 2.786(12) no . .
C18 C37 3.491(12) no . .
C19 C22 2.766(16) no . .
C32 C35 2.780(14) no . .
C33 C36 2.725(12) no . .
C33 C39 3.139(14) no . .
C37 C40 2.827(11) no . .
C38 C41 2.757(12) no . .
C39 C42 2.757(13) no . .
F1 F41 2.878(6) no . 6_655
F1 N3 3.434(9) no . .
F1 N3 2.931(8) no . 7_666
F1 C4 3.264(12) no . .
F1 C40 3.362(10) no . 6_655
F1 C41 3.562(9) no . 6_655
F2 C8 3.481(10) no . 6_645
F2 C13 3.268(11) no . 4_565
F2 C14 3.277(12) no . 4_565
F3 N3 3.089(9) no . 7_666
F3 N10 3.058(11) no . 7_666
F3 C2 3.528(10) no . 7_666
F3 C6 3.523(11) no . 7_666
F4 F19 3.199(7) no . 4_565
F4 C4 3.501(12) no . .
F4 C5 3.337(10) no . .
F4 C8 3.362(10) no . 6_645
F4 C9 3.146(11) no . 6_645
F4 C16 3.528(9) no . .
F5 F41 3.477(8) no . 4_565
F5 N10 2.888(8) no . 7_666
F5 C4 3.505(11) no . .
F5 C13 3.189(8) no . 4_565
F5 C14 3.444(9) no . 4_565
F6 C15 3.296(10) no . .
F19 F4 3.199(7) no . 4_564
F19 N7 3.516(10) no . 7_665
F19 N11 3.476(8) no . 7_665
F19 C8 3.105(12) no . 7_665
F19 C12 3.327(8) no . 7_665
F19 C13 3.599(9) no . 7_665
F21 F21 3.044(7) no . 2_654
F21 F39 3.235(9) no . 3_665
F21 F39 3.402(8) no . 4_564
F21 C33 3.469(11) no . 3_665
F39 F21 3.235(9) no . 3_665
F39 F21 3.402(8) no . 4_565
F39 C22 3.500(11) no . 3_665
F39 C35 3.560(12) no . 3_665
F41 F1 2.878(6) no . 6_645
F41 F5 3.477(8) no . 4_564
F41 N3 3.260(9) no . 6_645
F41 N10 3.161(9) no . 6_645
F41 C2 3.120(10) no . 6_645
F41 C4 3.546(10) no . 4_564
F41 C6 3.049(9) no . 6_645
F41 C16 3.471(9) no . 6_645
N3 F1 3.434(9) no . .
N3 F1 2.931(8) no . 7_666
N3 F3 3.089(9) no . 7_666
N3 F41 3.260(9) no . 6_655
N7 F19 3.516(10) no . 7_665
N10 F3 3.058(11) no . 7_666
N10 F5 2.888(8) no . 7_666
N10 F41 3.161(9) no . 6_655
N11 F19 3.476(8) no . 7_665
C2 F3 3.528(10) no . 7_666
C2 F41 3.120(10) no . 6_655
C4 F1 3.264(12) no . .
C4 F4 3.501(12) no . .
C4 F5 3.505(11) no . .
C4 F41 3.546(10) no . 4_565
C4 C41 3.446(13) no . 4_565
C5 F4 3.337(10) no . .
C6 F3 3.523(11) no . 7_666
C6 F41 3.049(9) no . 6_655
C8 F2 3.481(10) no . 6_655
C8 F4 3.362(10) no . 6_655
C8 F19 3.105(12) no . 7_665
C9 F4 3.146(11) no . 6_655
C12 F19 3.327(8) no . 7_665
C13 F2 3.268(11) no . 4_564
C13 F5 3.189(8) no . 4_564
C13 F19 3.599(9) no . 7_665
C13 C19 3.371(10) no . 7_665
C14 F2 3.277(12) no . 4_564
C14 F5 3.444(9) no . 4_564
C14 C19 3.597(11) no . 7_665
C14 C20 3.370(11) no . 7_665
C15 F6 3.296(10) no . .
C16 F4 3.528(9) no . .
C16 F41 3.471(9) no . 6_655
C19 C13 3.371(10) no . 7_665
C19 C14 3.597(11) no . 7_665
C20 C14 3.370(11) no . 7_665
C22 F39 3.500(11) no . 3_665
C33 F21 3.469(11) no . 3_665
C35 F39 3.560(12) no . 3_665
C40 F1 3.362(10) no . 6_645
C41 F1 3.562(9) no . 6_645
C41 C4 3.446(13) no . 4_564
Ir1 H5 3.5570 no . .
Ir1 H16 3.1101 no . .
Ir1 H22 3.2106 no . .
Ir1 H36 3.0833 no . .
Ir1 H42 3.2148 no . .
F19 H13 2.2632 no . .
F19 H20 2.5327 no . .
F21 H20 2.5100 no . .
F21 H22 2.5335 no . .
F39 H33 2.2449 no . .
F39 H40 2.5324 no . .
F41 H40 2.5353 no . .
F41 H42 2.5272 no . .
N1 H3 3.1317 no . .
N1 H4 3.1285 no . .
N1 H16 2.6063 no . .
N3 H5 3.1102 no . .
N3 H10 3.2484 no . .
N7 H9 3.1292 no . .
N7 H10 3.1293 no . .
N7 H16 3.5655 no . .
N7 H36 2.5728 no . .
N10 H3 3.2516 no . .
N10 H8 3.0976 no . .
N11 H13 3.2690 no . .
N11 H15 3.2796 no . .
N11 H42 2.6696 no . .
N31 H22 2.6993 no . .
N31 H33 3.2419 no . .
N31 H35 3.2590 no . .
C2 H4 3.1394 no . .
C2 H5 3.0766 no . .
C2 H10 2.9283 no . .
C2 H16 3.0316 no . .
C2 H36 3.5731 no . .
C4 H16 3.5815 no . .
C5 H3 3.1398 no . .
C5 H16 3.0015 no . .
C6 H3 2.9340 no . .
C6 H8 3.0784 no . .
C6 H9 3.1013 no . .
C6 H16 3.5442 no . .
C6 H36 3.0152 no . .
C8 H10 3.1284 no . .
C8 H36 2.9900 no . .
C12 H14 3.2717 no . .
C12 H16 3.2139 no . .
C12 H42 3.0423 no . .
C13 H15 3.2657 no . .
C14 H16 3.2269 no . .
C15 H13 3.2581 no . .
C16 H14 3.2375 no . .
C16 H42 3.0031 no . .
C17 H8 3.4413 no . .
C18 H13 2.7675 no . .
C18 H20 3.3417 no . .
C18 H22 3.3023 no . .
C18 H42 3.5920 no . .
C19 H13 2.9206 no . .
C20 H22 3.2600 no . .
C22 H20 3.2692 no . .
C32 H22 3.1845 no . .
C32 H34 3.2834 no . .
C32 H36 3.2175 no . .
C33 H35 3.2610 no . .
C34 H36 3.2612 no . .
C35 H33 3.2548 no . .
C36 H22 3.0192 no . .
C36 H34 3.2724 no . .
C37 H5 3.2414 no . .
C38 H33 2.7555 no . .
C38 H40 3.3372 no . .
C38 H42 3.2989 no . .
C39 H33 2.8824 no . .
C40 H42 3.2716 no . .
C42 H5 3.5231 no . .
C42 H40 3.2803 no . .
H3 H4 2.5456 no . .
H3 H10 2.9199 no . .
H4 H5 2.4759 no . .
H5 H16 3.3425 no . .
H8 H9 2.4751 no . .
H8 H36 3.3138 no . .
H9 H10 2.4937 no . .
H13 H14 2.3218 no . .
H14 H15 2.3702 no . .
H15 H16 2.3132 no . .
H16 H42 3.3392 no . .
H22 H36 3.2579 no . .
H33 H34 2.3399 no . .
H34 H35 2.3846 no . .
H35 H36 2.3223 no . .
P1 H3 2.9587 no . 7_666
P1 H9 3.4777 no . 6_645
P1 H10 2.9785 no . 7_666
P1 H40 3.5701 no . 6_655
F1 H3 1.9593 no . 7_666
F1 H4 3.3420 no . .
F1 H10 3.4629 no . 7_666
F1 H15 3.4636 no . .
F1 H16 2.9031 no . .
F1 H40 2.7083 no . 6_655
F2 H8 2.7568 no . 6_645
F2 H9 3.3590 no . 6_645
F2 H10 3.2740 no . 7_666
F2 H13 2.8455 no . 4_565
F2 H14 2.8521 no . 4_565
F3 H3 2.4083 no . 7_666
F3 H10 2.3443 no . 7_666
F3 H35 3.0563 no . 8_565
F3 H40 3.5109 no . 6_655
F4 H4 3.4981 no . .
F4 H5 3.1980 no . .
F4 H8 3.0604 no . 6_645
F4 H9 2.6111 no . 6_645
F4 H13 3.0861 no . 4_565
F4 H15 3.3881 no . .
F4 H16 2.8946 no . .
F5 H3 2.9240 no . 7_666
F5 H4 2.9887 no . .
F5 H10 1.9539 no . 7_666
F5 H13 3.1855 no . 4_565
F5 H14 3.5855 no . 4_565
F5 H42 3.0413 no . 4_565
F6 H9 2.7851 no . 6_645
F6 H15 2.4562 no . .
F6 H16 3.4227 no . .
F6 H40 2.7578 no . 6_655
F19 H5 3.1355 no . 4_564
F19 H8 2.9634 no . 7_665
F21 H33 2.6672 no . 3_665
F39 H22 2.6787 no . 3_665
F41 H3 3.2787 no . 4_564
F41 H3 3.2662 no . 6_645
F41 H4 2.8953 no . 4_564
F41 H10 3.2145 no . 6_645
F41 H16 2.9576 no . 6_645
N1 H34 3.4517 no . 2_655
N3 H34 3.3896 no . 2_655
N3 H35 3.3898 no . 2_655
N10 H42 3.3642 no . 6_655
C2 H35 3.5313 no . 2_655
C4 H34 2.8891 no . 2_655
C5 H34 2.9194 no . 2_655
C8 H13 3.1987 no . 7_665
C13 H8 3.3308 no . 7_665
C14 H20 3.4764 no . 7_665
C15 H9 3.0559 no . 6_645
C15 H20 3.3705 no . 7_665
C15 H40 3.3399 no . 6_655
C16 H9 3.5521 no . 6_645
C18 H13 3.4657 no . 7_665
C19 H5 2.8838 no . 4_564
C19 H13 3.5515 no . 7_665
C20 H5 2.8221 no . 4_564
C20 H14 3.4911 no . 7_665
C21 H5 3.4840 no . 4_564
C21 H14 3.4687 no . 7_665
C21 H33 3.0151 no . 3_665
C22 H33 2.8514 no . 3_665
C33 H22 3.2710 no . 3_665
C37 H4 3.4769 no . 4_564
C37 H20 3.5724 no . 4_565
C38 H20 3.3821 no . 4_565
C39 H20 2.9702 no . 4_565
C40 H3 3.5832 no . 4_564
C40 H4 3.2614 no . 4_564
C40 H15 3.4212 no . 6_645
C40 H20 2.7855 no . 4_565
C41 H4 2.6755 no . 4_564
C41 H20 2.9388 no . 4_565
C42 H4 2.7947 no . 4_564
C42 H20 3.3568 no . 4_565
H3 P1 2.9587 no . 7_666
H3 F1 1.9593 no . 7_666
H3 F3 2.4083 no . 7_666
H3 F5 2.9240 no . 7_666
H3 F41 3.2787 no . 4_565
H3 F41 3.2662 no . 6_655
H3 C40 3.5832 no . 4_565
H3 H35 3.4911 no . 2_655
H3 H40 3.2982 no . 4_565
H4 F1 3.3420 no . .
H4 F4 3.4981 no . .
H4 F5 2.9887 no . .
H4 F41 2.8953 no . 4_565
H4 C37 3.4769 no . 4_565
H4 C40 3.2614 no . 4_565
H4 C41 2.6755 no . 4_565
H4 C42 2.7947 no . 4_565
H4 H34 3.0870 no . 2_655
H4 H42 2.9764 no . 4_565
H5 F4 3.1980 no . .
H5 F19 3.1355 no . 4_565
H5 C19 2.8838 no . 4_565
H5 C20 2.8221 no . 4_565
H5 C21 3.4840 no . 4_565
H5 H20 2.8775 no . 4_565
H5 H34 3.1127 no . 2_655
H8 F2 2.7568 no . 6_655
H8 F4 3.0604 no . 6_655
H8 F19 2.9634 no . 7_665
H8 C13 3.3308 no . 7_665
H8 H13 2.4305 no . 7_665
H8 H14 3.5933 no . 7_665
H9 P1 3.4777 no . 6_655
H9 F2 3.3590 no . 6_655
H9 F4 2.6111 no . 6_655
H9 F6 2.7851 no . 6_655
H9 C15 3.0559 no . 6_655
H9 C16 3.5521 no . 6_655
H9 H15 2.7715 no . 6_655
H10 P1 2.9785 no . 7_666
H10 F1 3.4629 no . 7_666
H10 F2 3.2740 no . 7_666
H10 F3 2.3443 no . 7_666
H10 F5 1.9539 no . 7_666
H10 F41 3.2145 no . 6_655
H10 H42 3.1348 no . 6_655
H13 F2 2.8455 no . 4_564
H13 F4 3.0861 no . 4_564
H13 F5 3.1855 no . 4_564
H13 C8 3.1987 no . 7_665
H13 C18 3.4657 no . 7_665
H13 C19 3.5515 no . 7_665
H13 H8 2.4305 no . 7_665
H14 F2 2.8521 no . 4_564
H14 F5 3.5855 no . 4_564
H14 C20 3.4911 no . 7_665
H14 C21 3.4687 no . 7_665
H14 H8 3.5933 no . 7_665
H15 F1 3.4636 no . .
H15 F4 3.3881 no . .
H15 F6 2.4562 no . .
H15 C40 3.4212 no . 6_655
H15 H9 2.7715 no . 6_645
H15 H20 3.4679 no . 7_665
H15 H40 2.7195 no . 6_655
H16 F1 2.9031 no . .
H16 F4 2.8946 no . .
H16 F6 3.4227 no . .
H16 F41 2.9576 no . 6_655
H16 H40 3.4832 no . 6_655
H20 C14 3.4764 no . 7_665
H20 C15 3.3705 no . 7_665
H20 C37 3.5724 no . 4_564
H20 C38 3.3821 no . 4_564
H20 C39 2.9702 no . 4_564
H20 C40 2.7855 no . 4_564
H20 C41 2.9388 no . 4_564
H20 C42 3.3568 no . 4_564
H20 H5 2.8775 no . 4_564
H20 H15 3.4679 no . 7_665
H20 H40 3.1384 no . 4_564
H22 F39 2.6787 no . 3_665
H22 C33 3.2710 no . 3_665
H22 H33 2.4140 no . 3_665
H33 F21 2.6672 no . 3_665
H33 C21 3.0151 no . 3_665
H33 C22 2.8514 no . 3_665
H33 H22 2.4140 no . 3_665
H34 N1 3.4517 no . 2_655
H34 N3 3.3896 no . 2_655
H34 C4 2.8891 no . 2_655
H34 C5 2.9194 no . 2_655
H34 H4 3.0870 no . 2_655
H34 H5 3.1127 no . 2_655
H35 F3 3.0563 no . 8_464
H35 N3 3.3898 no . 2_655
H35 C2 3.5313 no . 2_655
H35 H3 3.4911 no . 2_655
H40 P1 3.5701 no . 6_645
H40 F1 2.7083 no . 6_645
H40 F3 3.5109 no . 6_645
H40 F6 2.7578 no . 6_645
H40 C15 3.3399 no . 6_645
H40 H3 3.2982 no . 4_564
H40 H15 2.7195 no . 6_645
H40 H16 3.4832 no . 6_645
H40 H20 3.1384 no . 4_565
H42 F5 3.0413 no . 4_564
H42 N10 3.3642 no . 6_645
H42 H4 2.9764 no . 4_564
H42 H10 3.1348 no . 6_645

#==============================================================================
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
N3 H3 F1 . . 7_666 2.931(8) 0.980 1.959 170.9 no
N10 H10 F5 . . 7_666 2.888(8) 0.980 1.954 158.6 no

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



#==============================================================================
#     End of CIF
#==============================================================================
data_3
# start Validation Reply Form
_vrf_PLAT971_3
;
PROBLEM: Check Calcd Residual Density  0.93A From     Ir1       9.56 eA-3  
RESPONSE: Poor quality crystal.
;
_vrf_PLAT973_3
;
PROBLEM: Check Calcd Positive Residual Density on     Ir1       6.43 eA-3  
RESPONSE: Poor quality crystal.
;
# end Validation Reply Form

_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku (2013). CrystalStructure. Version 4.1. 
    Rigaku Corporation, Tokyo, Japan.

    Beurskens, P.T., Admiraal, G., Beurskens, G., Bosman, W.P., 
    Garcia-Granda, S., Gould, R.O., Smits, J.M.M. and 
    Smykalla, C. (1992). The DIRDIF program system, Technical 
    Report of the Crystallography Laboratory, University of 
    Nijmegen, The Netherlands. 
    PATTY

    Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122.

    Rigaku (1998). REQAB. 
    Rigaku Corporation, Tokyo, Japan.

;


_chemical_formula_sum                  'C36 H24 F10 Ir N6 P'
_chemical_formula_moiety               'C36 H24 F10 Ir N6 P'
_chemical_formula_weight                953.80
_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                          9.1029(17)
_cell_length_b                          12.8618(15)
_cell_length_c                          15.380(3)
_cell_angle_alpha                       69.58(3)
_cell_angle_beta                        88.64(4)
_cell_angle_gamma                       71.81(3)
_cell_volume                            1595.7(6)
_cell_formula_units_Z                   2
_cell_measurement_reflns_used           1574
_cell_measurement_theta_min             25.99
_cell_measurement_theta_max             68.25
_cell_measurement_temperature           125
#------------------------------------------------------------------------------
_exptl_crystal_description              platelet
_exptl_crystal_colour                   yellow
_exptl_crystal_size_max                 0.030
_exptl_crystal_size_mid                 0.030
_exptl_crystal_size_min                 0.010
_exptl_crystal_density_diffrn           1.985
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method          'not measured'
_exptl_crystal_F_000                    928.00
_exptl_absorpt_coefficient_mu           9.290
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details         'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min         0.526
_exptl_absorpt_correction_T_max         0.911

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

_diffrn_ambient_temperature             125
_diffrn_radiation_type                 'Cu K\a'
_diffrn_radiation_wavelength            1.54187
_diffrn_measurement_device_type        'Rigaku XtaLAB P200'
_diffrn_measurement_method              ω
_diffrn_detector_area_resol_mean        5.811
_diffrn_reflns_number                   19573
_diffrn_reflns_av_R_equivalents         0.0983
_diffrn_reflns_theta_min          3.080
_diffrn_reflns_theta_max          68.556
_diffrn_reflns_theta_full         67.000
_diffrn_measured_fraction_theta_max   0.967
_diffrn_measured_fraction_theta_full  0.973
_diffrn_reflns_Laue_measured_fraction_max    0.967
_diffrn_reflns_Laue_measured_fraction_full   0.973
_diffrn_reflns_point_group_measured_fraction_max   0.967
_diffrn_reflns_point_group_measured_fraction_full  0.973
_diffrn_reflns_limit_h_min             -10
_diffrn_reflns_limit_h_max              10
_diffrn_reflns_limit_k_min             -15
_diffrn_reflns_limit_k_max              15
_diffrn_reflns_limit_l_min             -18
_diffrn_reflns_limit_l_max              18
_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                    5681
_reflns_number_gt                       4669
_reflns_threshold_expression            F²>2.0σ(F²)
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_R_factor_gt                  0.1357
_refine_ls_wR_factor_ref                0.3805
_refine_ls_number_restraints            30
_refine_ls_hydrogen_treatment           constr
_refine_ls_number_reflns                5681
_refine_ls_number_parameters            487
_refine_ls_goodness_of_fit_ref          1.647
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
           'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens          geom
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_refine_ls_shift/su_max                 0.000
_refine_diff_density_max                8.96
_refine_diff_density_min               -1.96
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'C' 'C'  0.0181 0.0091 
;
International Tables for Crystallography
(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)
;
  'F' 'F'  0.0727 0.0534 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'Ir' 'Ir'  -4.7710 6.5667 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'N' 'N'  0.0311 0.0180 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'P' 'P'  0.2955 0.4335 
;
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_site_symmetry_multiplicity
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Ir1 Ir 0.07194(9) 0.26439(8) 0.33207(6) 0.0313(4) Uani 1 2 0 d . . .
 P1 P 0.1548(7) 0.7259(6) 0.0287(4) 0.0415(13) Uani 1 2 0 d . . .
 F1 F 0.111(3) 0.7408(19) 0.1244(13) 0.072(5) Uani 1 2 0 d . . .
 F2 F 0.197(2) 0.7223(18) -0.0708(11) 0.069(5) Uani 1 2 0 d . . .
 F3 F 0.103(2) 0.8707(17) -0.0123(14) 0.066(4) Uani 1 2 0 d . . .
 F4 F 0.199(2) 0.5913(19) 0.0713(14) 0.076(5) Uani 1 2 0 d . . .
 F5 F -0.0184(18) 0.737(2) 0.0025(17) 0.083(6) Uani 1 2 0 d . . .
 F6 F 0.326(2) 0.724(2) 0.0545(14) 0.077(5) Uani 1 2 0 d . . .
 F29 F 0.2879(17) 0.3633(15) 0.5974(10) 0.052(3) Uani 1 2 0 d . . .
 F31 F 0.0413(17) 0.6916(12) 0.3348(11) 0.048(3) Uani 1 2 0 d . . .
 F49 F -0.5283(16) 0.4546(16) 0.3402(13) 0.060(4) Uani 1 2 0 d . . .
 F51 F -0.2784(18) 0.1713(16) 0.6220(10) 0.056(4) Uani 1 2 0 d . . .
 N1 N 0.060(2) 0.1342(16) 0.2764(13) 0.034(4) Uani 1 2 0 d . . .
 N3 N 0.146(2) 0.0341(18) 0.1881(13) 0.036(4) Uani 1 2 0 d . . .
 N7 N 0.261(2) 0.2522(15) 0.2468(12) 0.031(3) Uani 1 2 0 d . . .
 N10 N 0.3825(19) 0.1916(17) 0.1397(12) 0.034(4) Uani 1 2 0 d . . .
 N21 N 0.2141(17) 0.1516(15) 0.4509(11) 0.025(3) Uani 1 2 0 d . . .
 N41 N -0.0916(19) 0.3881(15) 0.2268(11) 0.028(3) Uani 1 2 0 d . . .
 C2 C 0.167(2) 0.116(2) 0.2164(15) 0.035(5) Uani 1 2 0 d . . .
 C4 C 0.026(3) -0.000(2) 0.2290(17) 0.043(5) Uani 1 2 0 d . . .
 C5 C -0.027(3) 0.064(2) 0.2825(18) 0.042(5) Uani 1 2 0 d . . .
 C6 C 0.270(2) 0.1844(19) 0.1948(13) 0.030(4) Uani 1 2 0 d . . .
 C8 C 0.372(3) 0.307(2) 0.2194(17) 0.038(5) Uani 1 2 0 d . . .
 C9 C 0.447(3) 0.269(2) 0.1539(17) 0.040(5) Uani 1 2 0 d . . .
 C11 C 0.434(3) 0.135(2) 0.0727(16) 0.044(5) Uani 1 2 0 d . . .
 C12 C 0.500(3) 0.006(2) 0.1132(15) 0.042(5) Uani 1 2 0 d . . .
 C13 C 0.656(3) -0.043(3) 0.1259(18) 0.047(6) Uani 1 2 0 d . . .
 C14 C 0.727(3) -0.162(3) 0.1685(19) 0.056(7) Uani 1 2 0 d . . .
 C15 C 0.634(3) -0.236(3) 0.1960(18) 0.052(7) Uani 1 2 0 d . . .
 C16 C 0.477(3) -0.186(2) 0.1817(17) 0.042(5) Uani 1 2 0 d . . .
 C17 C 0.402(3) -0.064(2) 0.1373(16) 0.047(6) Uani 1 2 0 d . . .
 C18 C 0.232(2) -0.0239(15) 0.1284(12) 0.020(3) Uani 1 2 0 d . . .
 C22 C 0.249(2) 0.2022(19) 0.5096(14) 0.029(4) Uani 1 2 0 d . . .
 C23 C 0.335(3) 0.131(3) 0.5968(19) 0.046(6) Uani 1 2 0 d . . .
 C24 C 0.384(3) 0.014(3) 0.6234(19) 0.048(6) Uani 1 2 0 d . . .
 C25 C 0.351(3) -0.040(2) 0.5618(17) 0.041(5) Uani 1 2 0 d . . .
 C26 C 0.262(2) 0.033(2) 0.4760(14) 0.030(4) Uani 1 2 0 d . . .
 C27 C 0.106(2) 0.3819(17) 0.3805(13) 0.024(4) Uani 1 2 0 d . . .
 C28 C 0.189(2) 0.332(2) 0.4702(15) 0.032(4) Uani 1 2 0 d . . .
 C29 C 0.209(2) 0.4085(17) 0.5105(14) 0.027(4) Uani 1 2 0 d . . .
 C30 C 0.164(3) 0.528(3) 0.468(2) 0.051(6) Uani 1 2 0 d . . .
 C31 C 0.087(3) 0.572(2) 0.3790(18) 0.041(5) Uani 1 2 0 d . . .
 C32 C 0.055(2) 0.502(2) 0.3351(16) 0.039(5) Uani 1 2 0 d . . .
 C42 C -0.242(3) 0.415(2) 0.2473(15) 0.035(5) Uani 1 2 0 d . . .
 C43 C -0.362(3) 0.495(2) 0.1759(18) 0.043(5) Uani 1 2 0 d . . .
 C44 C -0.326(3) 0.552(2) 0.0912(18) 0.049(6) Uani 1 2 0 d . . .
 C45 C -0.175(3) 0.530(3) 0.0740(19) 0.054(7) Uani 1 2 0 d . . .
 C46 C -0.055(3) 0.444(2) 0.1457(17) 0.042(5) Uani 1 2 0 d . . .
 C47 C -0.119(2) 0.269(2) 0.3969(16) 0.036(5) Uani 1 2 0 d . . .
 C48 C -0.257(2) 0.351(2) 0.3459(16) 0.033(4) Uani 1 2 0 d . . .
 C49 C -0.394(3) 0.374(2) 0.3884(18) 0.045(6) Uani 1 2 0 d . . .
 C50 C -0.407(3) 0.316(3) 0.480(2) 0.048(7) Uani 1 2 0 d . . .
 C51 C -0.268(3) 0.235(2) 0.5287(16) 0.043(5) Uani 1 2 0 d . . .
 C52 C -0.131(3) 0.215(3) 0.4929(15) 0.044(6) Uani 1 2 0 d . . .
 H4 H -0.01247 -0.05738 0.22122 0.0512 Uiso 1 2 0 calc R . .
 H5 H -0.11248 0.0614 0.31896 0.0506 Uiso 1 2 0 calc R . .
 H8 H 0.39262 0.3607 0.24255 0.0462 Uiso 1 2 0 calc R . .
 H9 H 0.52979 0.29124 0.12285 0.0483 Uiso 1 2 0 calc R . .
 H11A H 0.51283 0.16652 0.03796 0.0526 Uiso 1 2 0 calc R . .
 H11B H 0.34429 0.15628 0.02739 0.0526 Uiso 1 2 0 calc R . .
 H13 H 0.71843 0.00576 0.10478 0.0561 Uiso 1 2 0 calc R . .
 H14 H 0.8374 -0.19475 0.17916 0.0668 Uiso 1 2 0 calc R . .
 H15 H 0.67991 -0.3182 0.22395 0.0620 Uiso 1 2 0 calc R . .
 H16 H 0.41552 -0.23529 0.20285 0.0501 Uiso 1 2 0 calc R . .
 H18A H 0.19641 0.03016 0.06329 0.0238 Uiso 1 2 0 calc R . .
 H18B H 0.19862 -0.09307 0.13716 0.0238 Uiso 1 2 0 calc R . .
 H23 H 0.35784 0.16689 0.63706 0.0548 Uiso 1 2 0 calc R . .
 H24 H 0.43998 -0.03352 0.68258 0.0575 Uiso 1 2 0 calc R . .
 H25 H 0.38736 -0.12275 0.57846 0.0491 Uiso 1 2 0 calc R . .
 H26 H 0.23622 -0.00059 0.43523 0.0360 Uiso 1 2 0 calc R . .
 H30 H 0.18461 0.57691 0.49698 0.0608 Uiso 1 2 0 calc R . .
 H32 H 0.00026 0.53706 0.27495 0.0467 Uiso 1 2 0 calc R . .
 H43 H -0.46746 0.50953 0.18833 0.0512 Uiso 1 2 0 calc R . .
 H44 H -0.40543 0.60618 0.04366 0.0587 Uiso 1 2 0 calc R . .
 H45 H -0.14841 0.57081 0.01481 0.0650 Uiso 1 2 0 calc R . .
 H46 H 0.05082 0.42871 0.13357 0.0510 Uiso 1 2 0 calc R . .
 H50 H -0.50184 0.32899 0.50808 0.0582 Uiso 1 2 0 calc R . .
 H52 H -0.04044 0.16346 0.53298 0.0532 Uiso 1 2 0 calc R . .



#==============================================================================
_computing_data_collection
                                'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement             'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction              'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution          'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement        'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material        'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_molecular_graphics          'CrystalStructure 4.1'

#==============================================================================
# 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 N1 2.16(2) yes . .
Ir1 N7 2.136(18) yes . .
Ir1 N21 2.051(13) yes . .
Ir1 N41 2.051(14) yes . .
Ir1 C27 2.00(3) yes . .
Ir1 C47 1.98(2) yes . .
P1 F1 1.58(2) yes . .
P1 F2 1.58(2) yes . .
P1 F3 1.65(2) yes . .
P1 F4 1.54(2) yes . .
P1 F5 1.59(2) yes . .
P1 F6 1.60(2) yes . .
F29 C29 1.37(2) yes . .
F31 C31 1.38(3) yes . .
F49 C49 1.35(3) yes . .
F51 C51 1.40(3) yes . .
N1 C2 1.35(3) yes . .
N1 C5 1.35(4) yes . .
N3 C2 1.33(4) yes . .
N3 C4 1.37(3) yes . .
N3 C18 1.44(3) yes . .
N7 C6 1.36(3) yes . .
N7 C8 1.39(3) yes . .
N10 C6 1.32(3) yes . .
N10 C9 1.38(4) yes . .
N10 C11 1.45(4) yes . .
N21 C22 1.38(3) yes . .
N21 C26 1.36(3) yes . .
N41 C42 1.36(3) yes . .
N41 C46 1.30(3) yes . .
C2 C6 1.44(4) yes . .
C4 C5 1.34(4) yes . .
C8 C9 1.35(4) yes . .
C11 C12 1.48(4) yes . .
C12 C13 1.35(4) yes . .
C12 C17 1.42(5) yes . .
C13 C14 1.38(4) yes . .
C14 C15 1.41(5) yes . .
C15 C16 1.35(4) yes . .
C16 C17 1.41(3) yes . .
C17 C18 1.46(3) yes . .
C22 C23 1.41(3) yes . .
C22 C28 1.48(3) yes . .
C23 C24 1.34(4) yes . .
C24 C25 1.44(5) yes . .
C25 C26 1.41(3) yes . .
C27 C28 1.42(3) yes . .
C27 C32 1.38(3) yes . .
C28 C29 1.39(4) yes . .
C29 C30 1.37(4) yes . .
C30 C31 1.40(4) yes . .
C31 C32 1.39(5) yes . .
C42 C43 1.42(3) yes . .
C42 C48 1.48(3) yes . .
C43 C44 1.34(4) yes . .
C44 C45 1.35(4) yes . .
C45 C46 1.44(3) yes . .
C47 C48 1.39(2) yes . .
C47 C52 1.42(3) yes . .
C48 C49 1.40(3) yes . .
C49 C50 1.37(4) yes . .
C50 C51 1.38(3) yes . .
C51 C52 1.33(3) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C30 H30 0.950 no . .
C32 H32 0.950 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C50 H50 0.950 no . .
C52 H52 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
N1 Ir1 N7 76.4(8) yes . . .
N1 Ir1 N21 97.4(7) yes . . .
N1 Ir1 N41 88.5(7) yes . . .
N1 Ir1 C27 174.1(8) yes . . .
N1 Ir1 C47 95.8(11) yes . . .
N7 Ir1 N21 92.5(6) yes . . .
N7 Ir1 N41 95.4(6) yes . . .
N7 Ir1 C27 98.1(8) yes . . .
N7 Ir1 C47 170.9(11) yes . . .
N21 Ir1 N41 171.1(7) yes . . .
N21 Ir1 C27 80.8(8) yes . . .
N21 Ir1 C47 93.0(7) yes . . .
N41 Ir1 C27 94.0(8) yes . . .
N41 Ir1 C47 79.7(7) yes . . .
C27 Ir1 C47 89.9(11) yes . . .
F1 P1 F2 175.2(13) yes . . .
F1 P1 F3 84.3(11) yes . . .
F1 P1 F4 93.0(12) yes . . .
F1 P1 F5 91.2(14) yes . . .
F1 P1 F6 87.5(13) yes . . .
F2 P1 F3 91.0(11) yes . . .
F2 P1 F4 91.7(12) yes . . .
F2 P1 F5 89.4(13) yes . . .
F2 P1 F6 91.7(12) yes . . .
F3 P1 F4 177.3(12) yes . . .
F3 P1 F5 88.9(11) yes . . .
F3 P1 F6 87.4(12) yes . . .
F4 P1 F5 90.6(13) yes . . .
F4 P1 F6 93.0(13) yes . . .
F5 P1 F6 176.2(14) yes . . .
Ir1 N1 C2 113.7(18) yes . . .
Ir1 N1 C5 138.4(17) yes . . .
C2 N1 C5 108(2) yes . . .
C2 N3 C4 110(2) yes . . .
C2 N3 C18 132(2) yes . . .
C4 N3 C18 118(2) yes . . .
Ir1 N7 C6 116.0(16) yes . . .
Ir1 N7 C8 137.1(18) yes . . .
C6 N7 C8 106(2) yes . . .
C6 N10 C9 108(2) yes . . .
C6 N10 C11 129(3) yes . . .
C9 N10 C11 123(2) yes . . .
Ir1 N21 C22 116.0(13) yes . . .
Ir1 N21 C26 123.5(16) yes . . .
C22 N21 C26 120.3(16) yes . . .
Ir1 N41 C42 116.8(12) yes . . .
Ir1 N41 C46 122.5(15) yes . . .
C42 N41 C46 120.6(17) yes . . .
N1 C2 N3 107(2) yes . . .
N1 C2 C6 118(2) yes . . .
N3 C2 C6 134(2) yes . . .
N3 C4 C5 105(3) yes . . .
N1 C5 C4 109(2) yes . . .
N7 C6 N10 110(2) yes . . .
N7 C6 C2 114.7(19) yes . . .
N10 C6 C2 135(2) yes . . .
N7 C8 C9 108(3) yes . . .
N10 C9 C8 108(2) yes . . .
N10 C11 C12 114.9(18) yes . . .
C11 C12 C13 119(3) yes . . .
C11 C12 C17 120(2) yes . . .
C13 C12 C17 121(2) yes . . .
C12 C13 C14 122(3) yes . . .
C13 C14 C15 119(2) yes . . .
C14 C15 C16 119(3) yes . . .
C15 C16 C17 124(3) yes . . .
C12 C17 C16 115(2) yes . . .
C12 C17 C18 127(2) yes . . .
C16 C17 C18 117(3) yes . . .
N3 C18 C17 121(2) yes . . .
N21 C22 C23 120(2) yes . . .
N21 C22 C28 112.8(17) yes . . .
C23 C22 C28 127(3) yes . . .
C22 C23 C24 121(3) yes . . .
C23 C24 C25 120(2) yes . . .
C24 C25 C26 118(2) yes . . .
N21 C26 C25 121(3) yes . . .
Ir1 C27 C28 114.3(16) yes . . .
Ir1 C27 C32 126.2(17) yes . . .
C28 C27 C32 119(2) yes . . .
C22 C28 C27 116(2) yes . . .
C22 C28 C29 126.8(18) yes . . .
C27 C28 C29 117.6(19) yes . . .
F29 C29 C28 119.1(17) yes . . .
F29 C29 C30 116(2) yes . . .
C28 C29 C30 125(2) yes . . .
C29 C30 C31 115(3) yes . . .
F31 C31 C30 116(3) yes . . .
F31 C31 C32 120(2) yes . . .
C30 C31 C32 124(3) yes . . .
C27 C32 C31 119(2) yes . . .
N41 C42 C43 120(2) yes . . .
N41 C42 C48 112.1(15) yes . . .
C43 C42 C48 128(2) yes . . .
C42 C43 C44 120(2) yes . . .
C43 C44 C45 119(2) yes . . .
C44 C45 C46 120(2) yes . . .
N41 C46 C45 120(2) yes . . .
Ir1 C47 C48 116.3(16) yes . . .
Ir1 C47 C52 128.3(15) yes . . .
C48 C47 C52 114.5(19) yes . . .
C42 C48 C47 114.9(18) yes . . .
C42 C48 C49 123.7(17) yes . . .
C47 C48 C49 121(2) yes . . .
F49 C49 C48 122(2) yes . . .
F49 C49 C50 115(2) yes . . .
C48 C49 C50 123(2) yes . . .
C49 C50 C51 114(2) yes . . .
F51 C51 C50 115(2) yes . . .
F51 C51 C52 120.0(19) yes . . .
C50 C51 C52 125(2) yes . . .
C47 C52 C51 121.7(19) yes . . .
N3 C4 H4 127.252 no . . .
C5 C4 H4 127.254 no . . .
N1 C5 H5 125.293 no . . .
C4 C5 H5 125.300 no . . .
N7 C8 H8 126.227 no . . .
C9 C8 H8 126.223 no . . .
N10 C9 H9 125.931 no . . .
C8 C9 H9 125.931 no . . .
N10 C11 H11A 108.526 no . . .
N10 C11 H11B 108.535 no . . .
C12 C11 H11A 108.534 no . . .
C12 C11 H11B 108.535 no . . .
H11A C11 H11B 107.524 no . . .
C12 C13 H13 118.815 no . . .
C14 C13 H13 118.807 no . . .
C13 C14 H14 120.714 no . . .
C15 C14 H14 120.704 no . . .
C14 C15 H15 120.590 no . . .
C16 C15 H15 120.594 no . . .
C15 C16 H16 118.175 no . . .
C17 C16 H16 118.182 no . . .
N3 C18 H18A 107.171 no . . .
N3 C18 H18B 107.168 no . . .
C17 C18 H18A 107.174 no . . .
C17 C18 H18B 107.167 no . . .
H18A C18 H18B 106.834 no . . .
C22 C23 H23 119.690 no . . .
C24 C23 H23 119.694 no . . .
C23 C24 H24 120.163 no . . .
C25 C24 H24 120.179 no . . .
C24 C25 H25 120.861 no . . .
C26 C25 H25 120.864 no . . .
N21 C26 H26 119.561 no . . .
C25 C26 H26 119.563 no . . .
C29 C30 H30 122.624 no . . .
C31 C30 H30 122.636 no . . .
C27 C32 H32 120.525 no . . .
C31 C32 H32 120.532 no . . .
C42 C43 H43 119.932 no . . .
C44 C43 H43 119.931 no . . .
C43 C44 H44 120.317 no . . .
C45 C44 H44 120.309 no . . .
C44 C45 H45 120.016 no . . .
C46 C45 H45 120.025 no . . .
N41 C46 H46 119.942 no . . .
C45 C46 H46 119.932 no . . .
C49 C50 H50 123.173 no . . .
C51 C50 H50 123.183 no . . .
C47 C52 H52 119.150 no . . .
C51 C52 H52 119.142 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Ir1 N7 C6 6.7(9) no . . . .
N1 Ir1 N7 C8 177.0(15) no . . . .
N7 Ir1 N1 C2 -2.6(9) no . . . .
N7 Ir1 N1 C5 178.9(16) no . . . .
N1 Ir1 N21 C22 -178.7(10) no . . . .
N1 Ir1 N21 C26 -4.0(13) no . . . .
N21 Ir1 N1 C2 -93.3(10) no . . . .
N21 Ir1 N1 C5 88.1(15) no . . . .
N1 Ir1 N41 C42 96.3(15) no . . . .
N1 Ir1 N41 C46 -87.7(16) no . . . .
N41 Ir1 N1 C2 93.4(10) no . . . .
N41 Ir1 N1 C5 -85.1(15) no . . . .
N1 Ir1 C47 C48 -90(2) no . . . .
N1 Ir1 C47 C52 101(2) no . . . .
C47 Ir1 N1 C2 172.9(10) no . . . .
C47 Ir1 N1 C5 -5.7(16) no . . . .
N7 Ir1 N21 C22 104.7(11) no . . . .
N7 Ir1 N21 C26 -80.6(12) no . . . .
N21 Ir1 N7 C6 103.7(10) no . . . .
N21 Ir1 N7 C8 -86.0(14) no . . . .
N7 Ir1 N41 C42 172.5(14) no . . . .
N7 Ir1 N41 C46 -11.5(17) no . . . .
N41 Ir1 N7 C6 -80.4(10) no . . . .
N41 Ir1 N7 C8 89.9(15) no . . . .
N7 Ir1 C27 C28 -97.8(12) no . . . .
N7 Ir1 C27 C32 82.7(15) no . . . .
C27 Ir1 N7 C6 -175.2(9) no . . . .
C27 Ir1 N7 C8 -5.0(14) no . . . .
N21 Ir1 C27 C28 -6.5(11) no . . . .
N21 Ir1 C27 C32 173.9(16) no . . . .
C27 Ir1 N21 C22 6.9(10) no . . . .
C27 Ir1 N21 C26 -178.4(13) no . . . .
N21 Ir1 C47 C48 172(2) no . . . .
N21 Ir1 C47 C52 4(2) no . . . .
C47 Ir1 N21 C22 -82.5(13) no . . . .
C47 Ir1 N21 C26 92.2(14) no . . . .
N41 Ir1 C27 C28 166.2(12) no . . . .
N41 Ir1 C27 C32 -13.4(15) no . . . .
C27 Ir1 N41 C42 -89.0(15) no . . . .
C27 Ir1 N41 C46 87.0(16) no . . . .
N41 Ir1 C47 C48 -2.9(19) no . . . .
N41 Ir1 C47 C52 -171(3) no . . . .
C47 Ir1 N41 C42 0.2(16) no . . . .
C47 Ir1 N41 C46 176.2(19) no . . . .
C27 Ir1 C47 C48 91(2) no . . . .
C27 Ir1 C47 C52 -77(2) no . . . .
C47 Ir1 C27 C28 86.5(12) no . . . .
C47 Ir1 C27 C32 -93.0(15) no . . . .
Ir1 N1 C2 N3 179.8(9) no . . . .
Ir1 N1 C2 C6 -1.7(19) no . . . .
Ir1 N1 C5 C4 -179.9(11) no . . . .
C2 N1 C5 C4 2(2) no . . . .
C5 N1 C2 N3 -1.2(19) no . . . .
C5 N1 C2 C6 177.3(14) no . . . .
C2 N3 C4 C5 1(2) no . . . .
C4 N3 C2 N1 0(2) no . . . .
C4 N3 C2 C6 -177.7(17) no . . . .
C2 N3 C18 C17 43(3) no . . . .
C18 N3 C2 N1 -176.2(15) no . . . .
C18 N3 C2 C6 6(3) no . . . .
C4 N3 C18 C17 -133.9(17) no . . . .
C18 N3 C4 C5 177.7(13) no . . . .
Ir1 N7 C6 N10 174.8(8) no . . . .
Ir1 N7 C6 C2 -9.7(17) no . . . .
Ir1 N7 C8 C9 -172.0(11) no . . . .
C6 N7 C8 C9 -1.2(18) no . . . .
C8 N7 C6 N10 1.6(18) no . . . .
C8 N7 C6 C2 177.2(13) no . . . .
C6 N10 C9 C8 0.7(19) no . . . .
C9 N10 C6 N7 -1.5(18) no . . . .
C9 N10 C6 C2 -175.8(17) no . . . .
C6 N10 C11 C12 -65(3) no . . . .
C11 N10 C6 N7 -179.8(15) no . . . .
C11 N10 C6 C2 6(3) no . . . .
C9 N10 C11 C12 117(2) no . . . .
C11 N10 C9 C8 179.2(14) no . . . .
Ir1 N21 C22 C23 174.4(11) no . . . .
Ir1 N21 C22 C28 -5.7(19) no . . . .
Ir1 N21 C26 C25 -175.3(11) no . . . .
C22 N21 C26 C25 -1(3) no . . . .
C26 N21 C22 C23 -0(3) no . . . .
C26 N21 C22 C28 179.4(15) no . . . .
Ir1 N41 C42 C43 -176.7(16) no . . . .
Ir1 N41 C42 C48 2(3) no . . . .
Ir1 N41 C46 C45 179.6(17) no . . . .
C42 N41 C46 C45 -5(4) no . . . .
C46 N41 C42 C43 7(4) no . . . .
C46 N41 C42 C48 -174(2) no . . . .
N1 C2 C6 N7 8(2) no . . . .
N1 C2 C6 N10 -178.3(16) no . . . .
N3 C2 C6 N7 -174.5(18) no . . . .
N3 C2 C6 N10 -0(3) no . . . .
N3 C4 C5 N1 -1(2) no . . . .
N7 C8 C9 N10 0(2) no . . . .
N10 C11 C12 C13 -100(3) no . . . .
N10 C11 C12 C17 81(3) no . . . .
C11 C12 C13 C14 176(2) no . . . .
C11 C12 C17 C16 -175(2) no . . . .
C11 C12 C17 C18 -1(4) no . . . .
C13 C12 C17 C16 5(4) no . . . .
C13 C12 C17 C18 179(2) no . . . .
C17 C12 C13 C14 -5(4) no . . . .
C12 C13 C14 C15 3(5) no . . . .
C13 C14 C15 C16 -2(4) no . . . .
C14 C15 C16 C17 3(5) no . . . .
C15 C16 C17 C12 -4(4) no . . . .
C15 C16 C17 C18 -179(3) no . . . .
C12 C17 C18 N3 -70(3) no . . . .
C16 C17 C18 N3 104(3) no . . . .
N21 C22 C23 C24 0(3) no . . . .
N21 C22 C28 C27 0(2) no . . . .
N21 C22 C28 C29 -177.5(16) no . . . .
C23 C22 C28 C27 -180.0(19) no . . . .
C23 C22 C28 C29 2(3) no . . . .
C28 C22 C23 C24 -179.4(18) no . . . .
C22 C23 C24 C25 1(4) no . . . .
C23 C24 C25 C26 -2(4) no . . . .
C24 C25 C26 N21 2(3) no . . . .
Ir1 C27 C28 C22 5(2) no . . . .
Ir1 C27 C28 C29 -176.6(11) no . . . .
Ir1 C27 C32 C31 179.3(12) no . . . .
C28 C27 C32 C31 -0(3) no . . . .
C32 C27 C28 C22 -174.9(17) no . . . .
C32 C27 C28 C29 3(3) no . . . .
C22 C28 C29 F29 -3(3) no . . . .
C22 C28 C29 C30 173.2(17) no . . . .
C27 C28 C29 F29 179.7(16) no . . . .
C27 C28 C29 C30 -5(3) no . . . .
F29 C29 C30 C31 178.8(17) no . . . .
C28 C29 C30 C31 3(3) no . . . .
C29 C30 C31 F31 -179.9(19) no . . . .
C29 C30 C31 C32 0(4) no . . . .
F31 C31 C32 C27 178.7(18) no . . . .
C30 C31 C32 C27 -1(4) no . . . .
N41 C42 C43 C44 -5(4) no . . . .
N41 C42 C48 C47 -5(3) no . . . .
N41 C42 C48 C49 170(2) no . . . .
C43 C42 C48 C47 174(3) no . . . .
C43 C42 C48 C49 -11(5) no . . . .
C48 C42 C43 C44 176(3) no . . . .
C42 C43 C44 C45 1(5) no . . . .
C43 C44 C45 C46 2(5) no . . . .
C44 C45 C46 N41 -0(5) no . . . .
Ir1 C47 C48 C42 5(3) no . . . .
Ir1 C47 C48 C49 -170.2(18) no . . . .
Ir1 C47 C52 C51 173(2) no . . . .
C48 C47 C52 C51 5(5) no . . . .
C52 C47 C48 C42 175(3) no . . . .
C52 C47 C48 C49 -0(4) no . . . .
C42 C48 C49 F49 4(5) no . . . .
C42 C48 C49 C50 -179(3) no . . . .
C47 C48 C49 F49 179(3) no . . . .
C47 C48 C49 C50 -4(5) no . . . .
F49 C49 C50 C51 -179(3) no . . . .
C48 C49 C50 C51 4(5) no . . . .
C49 C50 C51 F51 -178(3) no . . . .
C49 C50 C51 C52 1(5) no . . . .
F51 C51 C52 C47 174(3) no . . . .
C50 C51 C52 C47 -6(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F29 C22 2.94(3) no . .
F29 C23 2.88(4) no . .
F29 C31 3.57(3) no . .
F31 C29 3.57(2) no . .
F49 C42 2.93(3) no . .
F49 C43 2.89(3) no . .
F49 C51 3.53(3) no . .
F51 C49 3.57(3) no . .
N1 C18 3.58(3) no . .
N1 C26 3.24(3) no . .
N1 C46 3.60(3) no . .
N3 N10 3.30(3) no . .
N3 C11 3.46(4) no . .
N3 C12 3.35(3) no . .
N3 C16 3.46(3) no . .
N7 C46 3.14(3) no . .
N10 C13 3.33(3) no . .
N10 C17 3.25(4) no . .
N10 C18 3.51(3) no . .
N21 C24 2.79(3) no . .
N21 C52 3.11(3) no . .
N41 C32 3.13(4) no . .
N41 C44 2.77(3) no . .
C2 C8 3.53(4) no . .
C2 C11 3.25(3) no . .
C2 C12 3.52(3) no . .
C2 C17 3.19(4) no . .
C5 C6 3.54(4) no . .
C5 C18 3.52(3) no . .
C5 C47 3.54(4) no . .
C6 C12 3.18(3) no . .
C6 C17 3.46(4) no . .
C6 C18 3.29(4) no . .
C6 C46 3.56(3) no . .
C8 C11 3.59(4) no . .
C8 C27 3.59(3) no . .
C9 C12 3.53(4) no . .
C11 C18 3.06(4) no . .
C12 C15 2.78(4) no . .
C13 C16 2.72(4) no . .
C14 C17 2.82(4) no . .
C22 C25 2.77(4) no . .
C22 C47 3.52(3) no . .
C22 C52 3.43(3) no . .
C23 C26 2.77(5) no . .
C23 C29 3.16(3) no . .
C27 C30 2.84(5) no . .
C27 C48 3.52(3) no . .
C27 C52 3.52(4) no . .
C28 C31 2.75(3) no . .
C28 C47 3.46(4) no . .
C29 C32 2.74(3) no . .
C32 C46 3.49(4) no . .
C42 C45 2.72(3) no . .
C43 C46 2.73(4) no . .
C43 C49 3.14(4) no . .
C46 C48 3.58(3) no . .
C47 C50 2.88(3) no . .
C48 C51 2.70(3) no . .
C49 C52 2.71(3) no . .
F1 F31 3.16(3) no . .
F1 C14 3.46(3) no . 1_465
F1 C18 3.55(4) no . 1_565
F2 N1 3.53(2) no . 2_565
F2 N41 3.47(3) no . 2_565
F2 C4 3.53(3) no . 2_565
F2 C5 3.45(3) no . 2_565
F2 C9 3.47(3) no . 2_665
F2 C44 3.47(4) no . 2_565
F2 C45 3.33(5) no . 2_565
F2 C46 3.33(4) no . 2_565
F3 F3 3.42(3) no . 2_575
F3 N3 3.20(3) no . 2_565
F3 C4 3.22(3) no . 2_565
F3 C13 3.60(4) no . 2_665
F3 C18 3.32(3) no . 1_565
F3 C18 3.23(2) no . 2_565
F4 C8 3.44(3) no . .
F4 C44 3.56(4) no . 2_565
F4 C45 3.18(5) no . 2_565
F4 C46 3.37(4) no . .
F5 N3 3.26(3) no . 2_565
F5 C2 3.30(3) no . 2_565
F5 C6 3.49(3) no . 2_565
F5 C18 3.46(2) no . 2_565
F5 C45 3.25(5) no . .
F6 C11 3.42(4) no . 2_665
F6 C16 3.13(4) no . 1_565
F6 C43 3.38(3) no . 1_655
F6 C44 3.18(3) no . 1_655
F29 F31 3.35(2) no . 2_566
F29 C15 3.01(3) no . 2_656
F29 C31 3.29(3) no . 2_566
F29 C32 3.40(3) no . 2_566
F29 C50 3.29(3) no . 1_655
F31 F1 3.16(3) no . .
F31 F29 3.35(2) no . 2_566
F31 F51 3.39(3) no . 2_566
F31 C14 3.45(3) no . 1_465
F31 C28 3.59(3) no . 2_566
F31 C29 3.46(3) no . 2_566
F31 C51 3.51(4) no . 2_566
F31 C52 3.47(4) no . 2_566
F49 C8 3.39(4) no . 1_455
F49 C29 3.53(3) no . 1_455
F49 C30 3.46(3) no . 1_455
F49 C31 3.48(3) no . 1_455
F51 F31 3.39(3) no . 2_566
F51 N1 3.58(2) no . 2_556
F51 N3 3.12(2) no . 2_556
F51 C2 3.49(3) no . 2_556
F51 C4 2.99(2) no . 2_556
F51 C5 3.30(3) no . 2_556
F51 C16 3.51(3) no . 2_556
F51 C26 3.43(4) no . 2_556
N1 F2 3.53(2) no . 2_565
N1 F51 3.58(2) no . 2_556
N3 F3 3.20(3) no . 2_565
N3 F5 3.26(3) no . 2_565
N3 F51 3.12(2) no . 2_556
N41 F2 3.47(3) no . 2_565
C2 F5 3.30(3) no . 2_565
C2 F51 3.49(3) no . 2_556
C4 F2 3.53(3) no . 2_565
C4 F3 3.22(3) no . 2_565
C4 F51 2.99(2) no . 2_556
C5 F2 3.45(3) no . 2_565
C5 F51 3.30(3) no . 2_556
C6 F5 3.49(3) no . 2_565
C8 F4 3.44(3) no . .
C8 F49 3.39(4) no . 1_655
C9 F2 3.47(3) no . 2_665
C11 F6 3.42(4) no . 2_665
C12 C12 3.54(4) no . 2_655
C13 F3 3.60(4) no . 2_665
C14 F1 3.46(3) no . 1_645
C14 F31 3.45(3) no . 1_645
C15 F29 3.01(3) no . 2_656
C15 C43 3.57(5) no . 1_645
C15 C44 3.56(5) no . 1_645
C16 F6 3.13(4) no . 1_545
C16 F51 3.51(3) no . 2_556
C18 F1 3.55(4) no . 1_545
C18 F3 3.32(3) no . 1_545
C18 F3 3.23(2) no . 2_565
C18 F5 3.46(2) no . 2_565
C24 C26 3.50(3) no . 2_656
C25 C25 3.49(4) no . 2_656
C25 C26 3.58(3) no . 2_656
C25 C51 3.53(5) no . 2_556
C26 F51 3.43(4) no . 2_556
C26 C24 3.50(3) no . 2_656
C26 C25 3.58(3) no . 2_656
C26 C51 3.46(4) no . 2_556
C27 C30 3.56(4) no . 2_566
C28 F31 3.59(3) no . 2_566
C28 C30 3.45(3) no . 2_566
C29 F31 3.46(3) no . 2_566
C29 F49 3.53(3) no . 1_655
C29 C30 3.28(3) no . 2_566
C29 C31 3.14(3) no . 2_566
C29 C32 3.56(3) no . 2_566
C29 C50 3.40(3) no . 1_655
C30 F49 3.46(3) no . 1_655
C30 C27 3.56(4) no . 2_566
C30 C28 3.45(3) no . 2_566
C30 C29 3.28(3) no . 2_566
C30 C30 3.34(4) no . 2_566
C30 C31 3.45(4) no . 2_566
C30 C32 3.56(4) no . 2_566
C30 C51 3.48(5) no . 2_566
C30 C52 3.48(5) no . 2_566
C31 F29 3.29(3) no . 2_566
C31 F49 3.48(3) no . 1_655
C31 C29 3.14(3) no . 2_566
C31 C30 3.45(4) no . 2_566
C32 F29 3.40(3) no . 2_566
C32 C29 3.56(3) no . 2_566
C32 C30 3.56(4) no . 2_566
C43 F6 3.38(3) no . 1_455
C43 C15 3.57(5) no . 1_465
C44 F2 3.47(4) no . 2_565
C44 F4 3.56(4) no . 2_565
C44 F6 3.18(3) no . 1_455
C44 C15 3.56(5) no . 1_465
C45 F2 3.33(5) no . 2_565
C45 F4 3.18(5) no . 2_565
C45 F5 3.25(5) no . .
C46 F2 3.33(4) no . 2_565
C46 F4 3.37(4) no . .
C50 F29 3.29(3) no . 1_455
C50 C29 3.40(3) no . 1_455
C51 F31 3.51(4) no . 2_566
C51 C25 3.53(5) no . 2_556
C51 C26 3.46(4) no . 2_556
C51 C30 3.48(5) no . 2_566
C52 F31 3.47(4) no . 2_566
C52 C30 3.48(5) no . 2_566
Ir1 H5 3.5771 no . .
Ir1 H8 3.5817 no . .
Ir1 H26 3.0863 no . .
Ir1 H32 3.1536 no . .
Ir1 H46 3.0158 no . .
Ir1 H52 3.1874 no . .
F29 H23 2.2581 no . .
F29 H30 2.5123 no . .
F31 H30 2.5459 no . .
F31 H32 2.5876 no . .
F49 H43 2.3006 no . .
F49 H50 2.4921 no . .
F51 H50 2.5365 no . .
F51 H52 2.5288 no . .
N1 H4 3.1189 no . .
N1 H26 2.6535 no . .
N3 H5 3.0789 no . .
N3 H11B 3.2663 no . .
N3 H16 3.4980 no . .
N7 H9 3.1258 no . .
N7 H26 3.5866 no . .
N7 H46 2.5541 no . .
N10 H8 3.1260 no . .
N10 H13 3.4071 no . .
N10 H18A 3.5435 no . .
N10 H46 3.5336 no . .
N21 H23 3.2685 no . .
N21 H25 3.2600 no . .
N21 H52 2.6002 no . .
N41 H32 2.6343 no . .
N41 H43 3.2571 no . .
N41 H45 3.2244 no . .
C2 H4 3.1264 no . .
C2 H5 3.0969 no . .
C2 H11B 3.2522 no . .
C2 H18A 2.9019 no . .
C2 H18B 3.2499 no . .
C2 H26 3.1562 no . .
C2 H46 3.5740 no . .
C4 H18A 2.9249 no . .
C4 H18B 2.4079 no . .
C5 H26 3.0995 no . .
C6 H8 3.1161 no . .
C6 H9 3.0897 no . .
C6 H11A 3.2508 no . .
C6 H11B 2.7617 no . .
C6 H18A 3.4878 no . .
C6 H46 2.9758 no . .
C8 H46 2.9394 no . .
C9 H11A 2.5208 no . .
C9 H11B 3.1047 no . .
C9 H46 3.5086 no . .
C11 H9 2.7568 no . .
C11 H13 2.5535 no . .
C11 H18A 2.9126 no . .
C12 H14 3.2383 no . .
C12 H16 3.2539 no . .
C12 H18A 2.7808 no . .
C12 H18B 3.3330 no . .
C13 H11A 2.4799 no . .
C13 H11B 3.1415 no . .
C13 H15 3.2606 no . .
C14 H16 3.2343 no . .
C15 H13 3.2545 no . .
C16 H14 3.2414 no . .
C16 H18A 3.1350 no . .
C16 H18B 2.4408 no . .
C17 H11A 3.2883 no . .
C17 H11B 2.6359 no . .
C17 H13 3.2594 no . .
C17 H15 3.2893 no . .
C18 H4 2.6784 no . .
C18 H11B 2.7815 no . .
C18 H16 2.5655 no . .
C22 H24 3.2537 no . .
C22 H26 3.2264 no . .
C22 H52 2.8250 no . .
C23 H25 3.2624 no . .
C23 H52 3.4331 no . .
C24 H26 3.3047 no . .
C25 H23 3.2690 no . .
C26 H24 3.3042 no . .
C26 H52 3.0320 no . .
C27 H8 3.3306 no . .
C27 H52 3.5705 no . .
C28 H23 2.7954 no . .
C28 H30 3.3043 no . .
C28 H32 3.2865 no . .
C28 H52 3.3538 no . .
C29 H23 2.9250 no . .
C30 H32 3.3050 no . .
C32 H8 3.5888 no . .
C32 H30 3.3167 no . .
C32 H46 3.5487 no . .
C42 H32 3.1902 no . .
C42 H44 3.2611 no . .
C42 H46 3.1692 no . .
C43 H45 3.1810 no . .
C44 H46 3.2672 no . .
C45 H32 3.5550 no . .
C45 H43 3.1817 no . .
C46 H32 2.7776 no . .
C46 H44 3.2831 no . .
C47 H5 3.2734 no . .
C48 H43 2.8368 no . .
C48 H50 3.3040 no . .
C48 H52 3.2284 no . .
C49 H43 2.9282 no . .
C50 H52 3.2481 no . .
C52 H50 3.2683 no . .
H4 H5 2.4681 no . .
H4 H18A 3.1611 no . .
H4 H18B 2.3065 no . .
H5 H26 3.4062 no . .
H8 H9 2.4675 no . .
H8 H46 3.2832 no . .
H9 H11A 2.4346 no . .
H9 H11B 3.4272 no . .
H11A H13 2.2419 no . .
H11B H13 3.3512 no . .
H11B H18A 2.3349 no . .
H13 H14 2.3213 no . .
H14 H15 2.3796 no . .
H15 H16 2.2864 no . .
H16 H18A 3.3284 no . .
H16 H18B 2.1942 no . .
H23 H24 2.2925 no . .
H24 H25 2.4027 no . .
H25 H26 2.3648 no . .
H26 H52 3.4308 no . .
H32 H46 2.9237 no . .
H43 H44 2.2942 no . .
H44 H45 2.3032 no . .
H45 H46 2.3923 no . .
P1 H18A 3.5945 no . 2_565
P1 H18B 3.4174 no . 1_565
F1 H4 3.3190 no . 1_565
F1 H14 2.5856 no . 1_465
F1 H16 3.1943 no . 1_565
F1 H18B 2.5720 no . 1_565
F1 H32 3.2464 no . .
F2 H9 2.5627 no . 2_665
F2 H11A 3.4898 no . 2_665
F3 H4 3.2059 no . 2_565
F3 H11A 3.4067 no . 2_665
F3 H13 2.6641 no . 2_665
F3 H18A 3.0104 no . 1_565
F3 H18A 2.6313 no . 2_565
F3 H18B 2.7093 no . 1_565
F3 H18B 3.3071 no . 2_565
F4 H8 3.2155 no . .
F4 H32 3.5464 no . .
F4 H43 3.2391 no . 1_655
F4 H45 3.4139 no . .
F4 H45 2.9789 no . 2_565
F4 H46 2.7247 no . .
F5 H11B 2.8252 no . 2_565
F5 H14 3.2654 no . 1_465
F5 H18A 2.7507 no . 2_565
F5 H45 2.6975 no . .
F5 H46 3.5388 no . 2_565
F6 H9 3.0411 no . 2_665
F6 H11A 2.4419 no . 2_665
F6 H13 3.3881 no . 2_665
F6 H16 2.7092 no . 1_565
F6 H18B 2.9685 no . 1_565
F6 H43 2.8926 no . 1_655
F6 H44 2.4807 no . 1_655
F29 H15 2.6057 no . 2_656
F29 H32 3.4332 no . 2_566
F29 H50 2.3489 no . 1_655
F31 H4 2.9723 no . 1_565
F31 H14 2.7181 no . 1_465
F31 H52 3.2005 no . 2_566
F49 H8 2.4685 no . 1_455
F51 H4 3.2225 no . 2_556
F51 H16 3.1997 no . 2_556
F51 H18B 3.5113 no . 2_556
F51 H23 3.3310 no . 1_455
F51 H25 3.5714 no . 2_556
F51 H26 2.5593 no . 2_556
F51 H30 3.4757 no . 2_566
N7 H24 3.1211 no . 2_656
N10 H24 2.9147 no . 2_656
N10 H44 3.1550 no . 2_565
N10 H45 3.2606 no . 2_565
N21 H25 3.5641 no . 2_656
C4 H13 3.3920 no . 1_455
C4 H52 3.5093 no . 2_556
C5 H52 3.1897 no . 2_556
C6 H24 2.9617 no . 2_656
C6 H45 3.5272 no . 2_565
C8 H24 3.1946 no . 2_656
C8 H25 3.4647 no . 2_656
C8 H43 3.2626 no . 1_655
C9 H24 3.0666 no . 2_656
C9 H44 2.8678 no . 2_565
C9 H45 3.3871 no . 2_565
C11 H44 3.1105 no . 2_565
C12 H11B 3.4916 no . 2_655
C12 H24 3.3565 no . 2_656
C13 H4 3.3145 no . 1_655
C13 H11B 3.1718 no . 2_655
C13 H18A 3.1495 no . 2_655
C13 H23 3.4480 no . 2_656
C13 H24 3.4326 no . 2_656
C14 H4 3.3083 no . 1_655
C14 H11B 3.0664 no . 2_655
C14 H18A 3.5316 no . 2_655
C14 H23 3.0571 no . 2_656
C15 H11A 3.5742 no . 2_655
C15 H11B 3.2449 no . 2_655
C15 H23 3.0019 no . 2_656
C15 H32 3.5740 no . 1_645
C16 H11A 3.3019 no . 2_655
C16 H11B 3.5222 no . 2_655
C16 H23 3.3115 no . 2_656
C17 H11A 3.3668 no . 2_655
C18 H13 3.5400 no . 2_655
C22 H25 3.5310 no . 2_656
C22 H50 3.1737 no . 1_655
C23 H5 3.5607 no . 2_556
C23 H50 3.2228 no . 1_655
C24 H5 2.9337 no . 2_556
C24 H26 3.5217 no . 2_656
C25 H5 2.8236 no . 2_556
C26 H5 3.3826 no . 2_556
C27 H30 3.2252 no . 2_566
C28 H30 3.3180 no . 2_566
C28 H50 2.8770 no . 1_655
C29 H30 3.5312 no . 2_566
C29 H50 2.5133 no . 1_655
C30 H50 3.2068 no . 1_655
C32 H15 3.5403 no . 1_465
C32 H30 3.4309 no . 2_566
C42 H15 3.1694 no . 1_465
C43 H8 3.1826 no . 1_455
C43 H9 3.4200 no . 1_455
C43 H15 2.8719 no . 1_465
C43 H16 3.5848 no . 1_465
C44 H9 3.4167 no . 2_565
C44 H11A 3.3571 no . 2_565
C44 H11B 3.5083 no . 2_565
C44 H15 3.0695 no . 1_465
C45 H11B 3.5976 no . 2_565
C45 H15 3.5025 no . 1_465
C45 H45 3.2993 no . 2_565
C45 H46 3.2834 no . 2_565
C46 H45 3.0752 no . 2_565
C47 H25 3.4642 no . 2_556
C47 H30 2.9003 no . 2_566
C48 H8 3.5455 no . 1_455
C48 H25 3.3296 no . 2_556
C48 H30 3.0278 no . 2_566
C49 H8 3.0852 no . 1_455
C49 H25 3.0748 no . 2_556
C49 H30 2.9700 no . 2_566
C50 H25 2.8782 no . 2_556
C50 H30 2.8701 no . 2_566
C51 H25 2.9525 no . 2_556
C51 H26 2.7910 no . 2_556
C51 H30 2.6528 no . 2_566
C52 H25 3.2876 no . 2_556
C52 H26 3.0357 no . 2_556
C52 H30 2.6239 no . 2_566
H4 F1 3.3190 no . 1_545
H4 F3 3.2059 no . 2_565
H4 F31 2.9723 no . 1_545
H4 F51 3.2225 no . 2_556
H4 C13 3.3145 no . 1_455
H4 C14 3.3083 no . 1_455
H4 H13 2.7960 no . 1_455
H4 H14 2.7848 no . 1_455
H4 H52 3.5300 no . 2_556
H5 C23 3.5607 no . 2_556
H5 C24 2.9337 no . 2_556
H5 C25 2.8236 no . 2_556
H5 C26 3.3826 no . 2_556
H5 H24 3.1134 no . 2_556
H5 H25 2.9701 no . 2_556
H5 H52 2.9202 no . 2_556
H8 F4 3.2155 no . .
H8 F49 2.4685 no . 1_655
H8 C43 3.1826 no . 1_655
H8 C48 3.5455 no . 1_655
H8 C49 3.0852 no . 1_655
H8 H25 3.3927 no . 2_656
H8 H43 2.5180 no . 1_655
H9 F2 2.5627 no . 2_665
H9 F6 3.0411 no . 2_665
H9 C43 3.4200 no . 1_655
H9 C44 3.4167 no . 2_565
H9 H24 3.5448 no . 2_656
H9 H43 3.3039 no . 1_655
H9 H44 2.5352 no . 2_565
H11A F2 3.4898 no . 2_665
H11A F3 3.4067 no . 2_665
H11A F6 2.4419 no . 2_665
H11A C15 3.5742 no . 2_655
H11A C16 3.3019 no . 2_655
H11A C17 3.3668 no . 2_655
H11A C44 3.3571 no . 2_565
H11A H16 3.5894 no . 2_655
H11A H44 2.6059 no . 2_565
H11B F5 2.8252 no . 2_565
H11B C12 3.4916 no . 2_655
H11B C13 3.1718 no . 2_655
H11B C14 3.0664 no . 2_655
H11B C15 3.2449 no . 2_655
H11B C16 3.5222 no . 2_655
H11B C44 3.5083 no . 2_565
H11B C45 3.5976 no . 2_565
H11B H13 3.5434 no . 2_655
H11B H14 3.4223 no . 2_655
H11B H44 3.0889 no . 2_565
H11B H45 3.2370 no . 2_565
H13 F3 2.6641 no . 2_665
H13 F6 3.3881 no . 2_665
H13 C4 3.3920 no . 1_655
H13 C18 3.5400 no . 2_655
H13 H4 2.7960 no . 1_655
H13 H11B 3.5434 no . 2_655
H13 H18A 2.8303 no . 2_655
H14 F1 2.5856 no . 1_645
H14 F5 3.2654 no . 1_645
H14 F31 2.7181 no . 1_645
H14 H4 2.7848 no . 1_655
H14 H11B 3.4223 no . 2_655
H14 H18A 3.5524 no . 2_655
H14 H23 3.3685 no . 2_656
H14 H32 3.1033 no . 1_645
H15 F29 2.6057 no . 2_656
H15 C32 3.5403 no . 1_645
H15 C42 3.1694 no . 1_645
H15 C43 2.8719 no . 1_645
H15 C44 3.0695 no . 1_645
H15 C45 3.5025 no . 1_645
H15 H23 3.3053 no . 2_656
H15 H32 2.8782 no . 1_645
H15 H43 3.1220 no . 1_645
H15 H44 3.4196 no . 1_645
H16 F1 3.1943 no . 1_545
H16 F6 2.7092 no . 1_545
H16 F51 3.1997 no . 2_556
H16 C43 3.5848 no . 1_645
H16 H11A 3.5894 no . 2_655
H16 H43 3.2052 no . 1_645
H18A P1 3.5945 no . 2_565
H18A F3 3.0104 no . 1_545
H18A F3 2.6313 no . 2_565
H18A F5 2.7507 no . 2_565
H18A C13 3.1495 no . 2_655
H18A C14 3.5316 no . 2_655
H18A H13 2.8303 no . 2_655
H18A H14 3.5524 no . 2_655
H18B P1 3.4174 no . 1_545
H18B F1 2.5720 no . 1_545
H18B F3 2.7093 no . 1_545
H18B F3 3.3071 no . 2_565
H18B F6 2.9685 no . 1_545
H18B F51 3.5113 no . 2_556
H23 F51 3.3310 no . 1_655
H23 C13 3.4480 no . 2_656
H23 C14 3.0571 no . 2_656
H23 C15 3.0019 no . 2_656
H23 C16 3.3115 no . 2_656
H23 H14 3.3685 no . 2_656
H23 H15 3.3053 no . 2_656
H23 H50 2.9275 no . 1_655
H24 N7 3.1211 no . 2_656
H24 N10 2.9147 no . 2_656
H24 C6 2.9617 no . 2_656
H24 C8 3.1946 no . 2_656
H24 C9 3.0666 no . 2_656
H24 C12 3.3565 no . 2_656
H24 C13 3.4326 no . 2_656
H24 H5 3.1134 no . 2_556
H24 H9 3.5448 no . 2_656
H24 H26 3.4876 no . 2_656
H25 F51 3.5714 no . 2_556
H25 N21 3.5641 no . 2_656
H25 C8 3.4647 no . 2_656
H25 C22 3.5310 no . 2_656
H25 C47 3.4642 no . 2_556
H25 C48 3.3296 no . 2_556
H25 C49 3.0748 no . 2_556
H25 C50 2.8782 no . 2_556
H25 C51 2.9525 no . 2_556
H25 C52 3.2876 no . 2_556
H25 H5 2.9701 no . 2_556
H25 H8 3.3927 no . 2_656
H25 H50 3.2505 no . 2_556
H26 F51 2.5593 no . 2_556
H26 C24 3.5217 no . 2_656
H26 C51 2.7910 no . 2_556
H26 C52 3.0357 no . 2_556
H26 H24 3.4876 no . 2_656
H26 H52 3.0625 no . 2_556
H30 F51 3.4757 no . 2_566
H30 C27 3.2252 no . 2_566
H30 C28 3.3180 no . 2_566
H30 C29 3.5312 no . 2_566
H30 C32 3.4309 no . 2_566
H30 C47 2.9003 no . 2_566
H30 C48 3.0278 no . 2_566
H30 C49 2.9700 no . 2_566
H30 C50 2.8701 no . 2_566
H30 C51 2.6528 no . 2_566
H30 C52 2.6239 no . 2_566
H30 H50 3.5076 no . 1_655
H30 H50 3.4519 no . 2_566
H30 H52 3.0502 no . 2_566
H32 F1 3.2464 no . .
H32 F4 3.5464 no . .
H32 F29 3.4332 no . 2_566
H32 C15 3.5740 no . 1_465
H32 H14 3.1033 no . 1_465
H32 H15 2.8782 no . 1_465
H43 F4 3.2391 no . 1_455
H43 F6 2.8926 no . 1_455
H43 C8 3.2626 no . 1_455
H43 H8 2.5180 no . 1_455
H43 H9 3.3039 no . 1_455
H43 H15 3.1220 no . 1_465
H43 H16 3.2052 no . 1_465
H44 F6 2.4807 no . 1_455
H44 N10 3.1550 no . 2_565
H44 C9 2.8678 no . 2_565
H44 C11 3.1105 no . 2_565
H44 H9 2.5352 no . 2_565
H44 H11A 2.6059 no . 2_565
H44 H11B 3.0889 no . 2_565
H44 H15 3.4196 no . 1_465
H45 F4 3.4139 no . .
H45 F4 2.9789 no . 2_565
H45 F5 2.6975 no . .
H45 N10 3.2606 no . 2_565
H45 C6 3.5272 no . 2_565
H45 C9 3.3871 no . 2_565
H45 C45 3.2993 no . 2_565
H45 C46 3.0752 no . 2_565
H45 H11B 3.2370 no . 2_565
H45 H45 2.8763 no . 2_565
H45 H46 2.4278 no . 2_565
H46 F4 2.7247 no . .
H46 F5 3.5388 no . 2_565
H46 C45 3.2834 no . 2_565
H46 H45 2.4278 no . 2_565
H50 F29 2.3489 no . 1_455
H50 C22 3.1737 no . 1_455
H50 C23 3.2228 no . 1_455
H50 C28 2.8770 no . 1_455
H50 C29 2.5133 no . 1_455
H50 C30 3.2068 no . 1_455
H50 H23 2.9275 no . 1_455
H50 H25 3.2505 no . 2_556
H50 H30 3.5076 no . 1_455
H50 H30 3.4519 no . 2_566
H52 F31 3.2005 no . 2_566
H52 C4 3.5093 no . 2_556
H52 C5 3.1897 no . 2_556
H52 H4 3.5300 no . 2_556
H52 H5 2.9202 no . 2_556
H52 H26 3.0625 no . 2_556
H52 H30 3.0502 no . 2_566

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

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

#==============================================================================
#     End of CIF
#==============================================================================
