# Electronic Supplementary Material (ESI) for RSC Advances.
# 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__Ir-3a
_database_code_depnum_ccdc_archive 'CCDC 1438337'
_audit_update_record             
;
2015-11-21 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C41 H27 F4 Ir N2 O4'
_chemical_formula_moiety         'C41 H27 F4 Ir N2 O4'
_chemical_formula_weight         879.89
_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                   41.393(9)
_cell_length_b                   8.1687(14)
_cell_length_c                   23.774(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 120.926(2)
_cell_angle_gamma                90.0000
_cell_volume                     6896(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      30.53
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3456.00
_exptl_absorpt_coefficient_mu    3.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.67603
_exptl_absorpt_correction_T_max  1.000

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

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            28759
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_theta_max         30.84
_diffrn_reflns_theta_full        30.83
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measured_fraction_theta_full 0.853
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using reflections with F > 3.0 sigma(F).
    The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F > 3.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             9259
_reflns_number_gt                7593
_reflns_threshold_expression     F>3.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0459
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7593
_refine_ls_number_parameters     496
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    9.8857    -0.7328    5.4378
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.920
_refine_diff_density_min         -1.850
_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
(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 0.0171 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)
;
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)
;

#==============================================================================
# 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 0.0663 0.68060(2) 0.181350(10) 0.03558(5) Uani 1.0 8 d . . .
F1 F 0.14725(12) 0.6403(6) 0.07039(19) 0.0853(14) Uani 1.0 8 d . . .
F2 F 0.16665(14) 0.2134(6) 0.2142(3) 0.0995(17) Uani 1.0 8 d . . .
F3 F 0.15651(12) 1.1631(5) 0.33840(17) 0.0765(11) Uani 1.0 8 d . . .
F4 F 0.13508(13) 0.7154(5) 0.43576(15) 0.0884(13) Uani 1.0 8 d . . .
O1 O 0.02263(9) 0.8148(4) 0.18290(17) 0.0492(9) Uani 1.0 8 d . . .
O2 O 0.02390(9) 0.5439(5) 0.10062(16) 0.0533(10) Uani 1.0 8 d . . .
O3 O 0.16925(16) 0.2709(12) 0.0708(3) 0.148(3) Uani 1.0 8 d . . .
O4 O 0.14420(15) 1.0847(8) 0.4722(3) 0.1005(19) Uani 1.0 8 d . . .
N1 N 0.07083(11) 0.8437(5) 0.12059(17) 0.0421(9) Uani 1.0 8 d . . .
N2 N 0.06797(10) 0.5148(5) 0.24674(18) 0.0428(10) Uani 1.0 8 d . . .
C1 C 0.10613(11) 0.5686(6) 0.1724(2) 0.0391(10) Uani 1.0 8 d . . .
C2 C 0.12444(15) 0.4236(7) 0.2016(3) 0.0546(14) Uani 1.0 8 d . . .
C3 C 0.14937(17) 0.3572(8) 0.1856(3) 0.0608(16) Uani 1.0 8 d . . .
C4 C 0.15752(14) 0.4241(8) 0.1416(3) 0.0583(15) Uani 1.0 8 d . . .
C5 C 0.13955(14) 0.5691(8) 0.1137(3) 0.0543(14) Uani 1.0 8 d . . .
C6 C 0.11453(12) 0.6473(6) 0.1278(2) 0.0431(11) Uani 1.0 8 d . . .
C7 C 0.09635(13) 0.8050(7) 0.1025(2) 0.0466(12) Uani 1.0 8 d . . .
C8 C 0.10334(17) 0.9160(9) 0.0655(3) 0.0652(17) Uani 1.0 8 d . . .
C9 C 0.0851(3) 1.0638(10) 0.0482(4) 0.083(3) Uani 1.0 8 d . . .
C10 C 0.0593(3) 1.1008(10) 0.0665(4) 0.086(3) Uani 1.0 8 d . . .
C11 C 0.05231(18) 0.9883(8) 0.1024(3) 0.0656(17) Uani 1.0 8 d . . .
C12 C 0.18322(17) 0.3399(9) 0.1227(3) 0.0700(19) Uani 1.0 8 d . . .
C13 C 0.22420(15) 0.3474(7) 0.1682(3) 0.0541(14) Uani 1.0 8 d . . .
C14 C 0.23988(16) 0.4243(8) 0.2282(3) 0.0627(16) Uani 1.0 8 d . . .
C15 C 0.27885(17) 0.4235(9) 0.2710(4) 0.0749(19) Uani 1.0 8 d . . .
C16 C 0.30124(18) 0.3491(9) 0.2520(4) 0.076(2) Uani 1.0 8 d . . .
C17 C 0.28594(18) 0.2724(9) 0.1918(4) 0.076(3) Uani 1.0 8 d . . .
C18 C 0.24791(17) 0.2705(8) 0.1500(4) 0.0641(18) Uani 1.0 8 d . . .
C19 C 0.10332(11) 0.7941(6) 0.26414(19) 0.0381(10) Uani 1.0 8 d . . .
C20 C 0.12007(13) 0.9447(6) 0.2707(3) 0.0462(12) Uani 1.0 8 d . . .
C21 C 0.14126(14) 1.0128(6) 0.3327(3) 0.0502(12) Uani 1.0 8 d . . .
C22 C 0.14689(13) 0.9399(7) 0.3895(2) 0.0511(13) Uani 1.0 8 d . . .
C23 C 0.13075(15) 0.7890(7) 0.3816(2) 0.0519(13) Uani 1.0 8 d . . .
C24 C 0.10950(12) 0.7109(6) 0.3215(2) 0.0421(11) Uani 1.0 8 d . . .
C25 C 0.09110(13) 0.5511(6) 0.3111(3) 0.0460(12) Uani 1.0 8 d . . .
C26 C 0.09632(17) 0.4370(8) 0.3589(3) 0.0627(16) Uani 1.0 8 d . . .
C27 C 0.0778(2) 0.2900(8) 0.3402(4) 0.072(2) Uani 1.0 8 d . . .
C28 C 0.05493(19) 0.2536(9) 0.2747(4) 0.074(2) Uani 1.0 8 d . . .
C29 C 0.05033(16) 0.3679(7) 0.2300(3) 0.0599(15) Uani 1.0 8 d . . .
C30 C 0.16483(16) 1.0269(8) 0.4552(3) 0.0612(15) Uani 1.0 8 d . . .
C31 C 0.20668(17) 1.0391(7) 0.4951(3) 0.0598(14) Uani 1.0 8 d . . .
C32 C 0.22939(17) 0.9653(8) 0.4766(4) 0.0725(18) Uani 1.0 8 d . . .
C33 C 0.26847(19) 0.9755(9) 0.5165(4) 0.085(3) Uani 1.0 8 d . . .
C34 C 0.2838(3) 1.0612(11) 0.5736(4) 0.100(3) Uani 1.0 8 d . . .
C35 C 0.2615(3) 1.1364(11) 0.5931(4) 0.098(3) Uani 1.0 8 d . . .
C36 C 0.2226(3) 1.1267(9) 0.5541(3) 0.0788(19) Uani 1.0 8 d . . .
C37 C -0.01235(14) 0.7879(7) 0.1460(3) 0.0508(13) Uani 1.0 8 d . . .
C38 C -0.02910(13) 0.6635(7) 0.0993(3) 0.0565(14) Uani 1.0 8 d . . .
C39 C -0.01118(14) 0.5497(7) 0.0804(3) 0.0532(13) Uani 1.0 8 d . . .
C40 C -0.03756(17) 0.9038(9) 0.1546(4) 0.076(2) Uani 1.0 8 d . . .
C41 C -0.03523(19) 0.4228(10) 0.0304(4) 0.084(3) Uani 1.0 8 d . . .
H1 H 0.1202 0.3717 0.2320 0.0704 Uiso 1.0 8 calc R . .
H2 H 0.1204 0.8890 0.0525 0.0781 Uiso 1.0 8 calc R . .
H3 H 0.0902 1.1388 0.0244 0.1027 Uiso 1.0 8 calc R . .
H4 H 0.0467 1.2005 0.0546 0.1033 Uiso 1.0 8 calc R . .
H5 H 0.0347 1.0122 0.1143 0.0774 Uiso 1.0 8 calc R . .
H6 H 0.2243 0.4761 0.2402 0.0757 Uiso 1.0 8 calc R . .
H7 H 0.2893 0.4747 0.3116 0.0836 Uiso 1.0 8 calc R . .
H8 H 0.3272 0.3485 0.2802 0.0877 Uiso 1.0 8 calc R . .
H9 H 0.3017 0.2228 0.1797 0.0995 Uiso 1.0 8 calc R . .
H10 H 0.2376 0.2184 0.1096 0.0830 Uiso 1.0 8 calc R . .
H11 H 0.1172 0.9993 0.2341 0.0557 Uiso 1.0 8 calc R . .
H12 H 0.1125 0.4610 0.4030 0.0755 Uiso 1.0 8 calc R . .
H13 H 0.0806 0.2152 0.3719 0.0907 Uiso 1.0 8 calc R . .
H14 H 0.0431 0.1524 0.2614 0.0891 Uiso 1.0 8 calc R . .
H15 H 0.0343 0.3449 0.1858 0.0713 Uiso 1.0 8 calc R . .
H16 H 0.2187 0.9081 0.4372 0.0771 Uiso 1.0 8 calc R . .
H17 H 0.2841 0.9248 0.5042 0.0938 Uiso 1.0 8 calc R . .
H18 H 0.3098 1.0690 0.6000 0.0970 Uiso 1.0 8 calc R . .
H19 H 0.2727 1.1938 0.6324 0.0981 Uiso 1.0 8 calc R . .
H20 H 0.2073 1.1779 0.5670 0.0845 Uiso 1.0 8 calc R . .
H21 H -0.0552 0.6556 0.0784 0.0643 Uiso 1.0 8 calc R . .
H22 H -0.0332 1.0131 0.1452 0.0926 Uiso 1.0 8 calc R . .
H23 H -0.0634 0.8746 0.1252 0.0925 Uiso 1.0 8 calc R . .
H24 H -0.0321 0.8985 0.1990 0.0926 Uiso 1.0 8 calc R . .
H25 H -0.0269 0.3156 0.0488 0.0969 Uiso 1.0 8 calc R . .
H26 H -0.0610 0.4371 0.0184 0.0969 Uiso 1.0 8 calc R . .
H27 H -0.0331 0.4342 -0.0078 0.0968 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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 O1 2.131(4) yes . .
Ir1 O2 2.133(3) yes . .
Ir1 N1 2.043(5) yes . .
Ir1 N2 2.036(5) yes . .
Ir1 C1 1.991(6) yes . .
Ir1 C19 1.995(4) yes . .
F1 C5 1.356(9) yes . .
F2 C3 1.361(7) yes . .
F3 C21 1.355(7) yes . .
F4 C23 1.346(7) yes . .
O1 C37 1.269(6) yes . .
O2 C39 1.274(7) yes . .
O3 C12 1.201(10) yes . .
O4 C30 1.212(11) yes . .
N1 C7 1.366(9) yes . .
N1 C11 1.353(7) yes . .
N2 C25 1.357(6) yes . .
N2 C29 1.354(7) yes . .
C1 C2 1.385(7) yes . .
C1 C6 1.426(8) yes . .
C2 C3 1.381(11) yes . .
C3 C4 1.367(11) yes . .
C4 C5 1.374(9) yes . .
C4 C12 1.516(11) yes . .
C5 C6 1.397(9) yes . .
C6 C7 1.457(7) yes . .
C7 C8 1.394(10) yes . .
C8 C9 1.370(11) yes . .
C9 C10 1.377(16) yes . .
C10 C11 1.383(12) yes . .
C12 C13 1.472(8) yes . .
C13 C14 1.377(9) yes . .
C13 C18 1.408(12) yes . .
C14 C15 1.396(8) yes . .
C15 C16 1.365(13) yes . .
C16 C17 1.381(12) yes . .
C17 C18 1.363(9) yes . .
C19 C20 1.381(7) yes . .
C19 C24 1.423(7) yes . .
C20 C21 1.387(7) yes . .
C21 C22 1.381(8) yes . .
C22 C23 1.369(8) yes . .
C22 C30 1.517(7) yes . .
C23 C24 1.391(6) yes . .
C24 C25 1.467(7) yes . .
C25 C26 1.397(9) yes . .
C26 C27 1.370(9) yes . .
C27 C28 1.377(10) yes . .
C28 C29 1.352(11) yes . .
C30 C31 1.491(8) yes . .
C31 C32 1.367(12) yes . .
C31 C36 1.402(8) yes . .
C32 C33 1.395(9) yes . .
C33 C34 1.360(12) yes . .
C34 C35 1.371(16) yes . .
C35 C36 1.388(12) yes . .
C37 C38 1.397(8) yes . .
C37 C40 1.499(11) yes . .
C38 C39 1.401(9) yes . .
C39 C41 1.504(9) yes . .
C2 H1 0.930 no . .
C8 H2 0.930 no . .
C9 H3 0.930 no . .
C10 H4 0.930 no . .
C11 H5 0.930 no . .
C14 H6 0.930 no . .
C15 H7 0.930 no . .
C16 H8 0.930 no . .
C17 H9 0.930 no . .
C18 H10 0.930 no . .
C20 H11 0.930 no . .
C26 H12 0.930 no . .
C27 H13 0.930 no . .
C28 H14 0.930 no . .
C29 H15 0.930 no . .
C32 H16 0.930 no . .
C33 H17 0.930 no . .
C34 H18 0.930 no . .
C35 H19 0.930 no . .
C36 H20 0.930 no . .
C38 H21 0.930 no . .
C40 H22 0.960 no . .
C40 H23 0.960 no . .
C40 H24 0.960 no . .
C41 H25 0.960 no . .
C41 H26 0.960 no . .
C41 H27 0.960 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
O1 Ir1 O2 88.39(14) yes . . .
O1 Ir1 N1 93.65(17) yes . . .
O1 Ir1 N2 91.45(17) yes . . .
O1 Ir1 C1 174.36(18) yes . . .
O1 Ir1 C19 88.40(17) yes . . .
O2 Ir1 N1 92.13(15) yes . . .
O2 Ir1 N2 91.61(15) yes . . .
O2 Ir1 C1 90.38(16) yes . . .
O2 Ir1 C19 172.1(2) yes . . .
N1 Ir1 N2 173.75(16) yes . . .
N1 Ir1 C1 80.90(19) yes . . .
N1 Ir1 C19 95.25(17) yes . . .
N2 Ir1 C1 94.08(19) yes . . .
N2 Ir1 C19 81.28(17) yes . . .
C1 Ir1 C19 93.49(18) yes . . .
Ir1 O1 C37 125.1(4) yes . . .
Ir1 O2 C39 124.9(4) yes . . .
Ir1 N1 C7 116.0(3) yes . . .
Ir1 N1 C11 123.5(5) yes . . .
C7 N1 C11 120.3(6) yes . . .
Ir1 N2 C25 116.3(4) yes . . .
Ir1 N2 C29 124.3(4) yes . . .
C25 N2 C29 119.1(5) yes . . .
Ir1 C1 C2 127.5(5) yes . . .
Ir1 C1 C6 113.8(3) yes . . .
C2 C1 C6 118.6(6) yes . . .
C1 C2 C3 119.4(7) yes . . .
F2 C3 C2 118.4(7) yes . . .
F2 C3 C4 117.0(7) yes . . .
C2 C3 C4 124.5(6) yes . . .
C3 C4 C5 115.4(7) yes . . .
C3 C4 C12 122.1(6) yes . . .
C5 C4 C12 122.5(7) yes . . .
F1 C5 C4 117.1(6) yes . . .
F1 C5 C6 118.6(5) yes . . .
C4 C5 C6 124.3(6) yes . . .
C1 C6 C5 117.8(5) yes . . .
C1 C6 C7 115.7(5) yes . . .
C5 C6 C7 126.5(6) yes . . .
N1 C7 C6 113.2(5) yes . . .
N1 C7 C8 119.6(5) yes . . .
C6 C7 C8 127.2(6) yes . . .
C7 C8 C9 120.1(8) yes . . .
C8 C9 C10 119.7(9) yes . . .
C9 C10 C11 119.4(7) yes . . .
N1 C11 C10 120.9(8) yes . . .
O3 C12 C4 118.5(6) yes . . .
O3 C12 C13 122.7(8) yes . . .
C4 C12 C13 118.8(6) yes . . .
C12 C13 C14 122.2(7) yes . . .
C12 C13 C18 118.5(6) yes . . .
C14 C13 C18 119.3(5) yes . . .
C13 C14 C15 120.3(8) yes . . .
C14 C15 C16 119.2(7) yes . . .
C15 C16 C17 121.1(6) yes . . .
C16 C17 C18 120.2(9) yes . . .
C13 C18 C17 119.8(7) yes . . .
Ir1 C19 C20 127.7(4) yes . . .
Ir1 C19 C24 113.1(3) yes . . .
C20 C19 C24 118.9(4) yes . . .
C19 C20 C21 119.0(5) yes . . .
F3 C21 C20 118.5(5) yes . . .
F3 C21 C22 117.2(5) yes . . .
C20 C21 C22 124.3(5) yes . . .
C21 C22 C23 115.4(5) yes . . .
C21 C22 C30 123.4(5) yes . . .
C23 C22 C30 120.6(6) yes . . .
F4 C23 C22 117.1(4) yes . . .
F4 C23 C24 118.8(5) yes . . .
C22 C23 C24 124.0(5) yes . . .
C19 C24 C23 118.3(5) yes . . .
C19 C24 C25 116.2(4) yes . . .
C23 C24 C25 125.4(5) yes . . .
N2 C25 C24 112.8(5) yes . . .
N2 C25 C26 119.7(5) yes . . .
C24 C25 C26 127.4(4) yes . . .
C25 C26 C27 119.7(6) yes . . .
C26 C27 C28 120.1(7) yes . . .
C27 C28 C29 118.5(7) yes . . .
N2 C29 C28 123.0(6) yes . . .
O4 C30 C22 118.0(5) yes . . .
O4 C30 C31 123.3(5) yes . . .
C22 C30 C31 118.7(6) yes . . .
C30 C31 C32 122.1(5) yes . . .
C30 C31 C36 117.8(7) yes . . .
C32 C31 C36 120.0(6) yes . . .
C31 C32 C33 120.3(7) yes . . .
C32 C33 C34 119.5(9) yes . . .
C33 C34 C35 121.2(8) yes . . .
C34 C35 C36 120.1(7) yes . . .
C31 C36 C35 119.0(9) yes . . .
O1 C37 C38 126.8(6) yes . . .
O1 C37 C40 115.0(5) yes . . .
C38 C37 C40 118.1(5) yes . . .
C37 C38 C39 127.5(5) yes . . .
O2 C39 C38 126.3(5) yes . . .
O2 C39 C41 115.9(6) yes . . .
C38 C39 C41 117.8(6) yes . . .
C1 C2 H1 120.378 no . . .
C3 C2 H1 120.187 no . . .
C7 C8 H2 119.639 no . . .
C9 C8 H2 120.292 no . . .
C8 C9 H3 120.011 no . . .
C10 C9 H3 120.242 no . . .
C9 C10 H4 120.150 no . . .
C11 C10 H4 120.437 no . . .
N1 C11 H5 119.439 no . . .
C10 C11 H5 119.670 no . . .
C13 C14 H6 119.474 no . . .
C15 C14 H6 120.204 no . . .
C14 C15 H7 120.126 no . . .
C16 C15 H7 120.652 no . . .
C15 C16 H8 119.572 no . . .
C17 C16 H8 119.315 no . . .
C16 C17 H9 119.725 no . . .
C18 C17 H9 120.072 no . . .
C13 C18 H10 120.022 no . . .
C17 C18 H10 120.154 no . . .
C19 C20 H11 120.441 no . . .
C21 C20 H11 120.586 no . . .
C25 C26 H12 119.796 no . . .
C27 C26 H12 120.545 no . . .
C26 C27 H13 119.889 no . . .
C28 C27 H13 120.057 no . . .
C27 C28 H14 120.760 no . . .
C29 C28 H14 120.786 no . . .
N2 C29 H15 118.355 no . . .
C28 C29 H15 118.639 no . . .
C31 C32 H16 119.775 no . . .
C33 C32 H16 119.967 no . . .
C32 C33 H17 120.588 no . . .
C34 C33 H17 119.934 no . . .
C33 C34 H18 119.617 no . . .
C35 C34 H18 119.169 no . . .
C34 C35 H19 119.613 no . . .
C36 C35 H19 120.334 no . . .
C31 C36 H20 120.537 no . . .
C35 C36 H20 120.502 no . . .
C37 C38 H21 116.197 no . . .
C39 C38 H21 116.262 no . . .
C37 C40 H22 109.160 no . . .
C37 C40 H23 109.687 no . . .
C37 C40 H24 109.659 no . . .
H22 C40 H23 109.445 no . . .
H22 C40 H24 109.440 no . . .
H23 C40 H24 109.436 no . . .
C39 C41 H25 109.382 no . . .
C39 C41 H26 109.572 no . . .
C39 C41 H27 109.547 no . . .
H25 C41 H26 109.448 no . . .
H25 C41 H27 109.448 no . . .
H26 C41 H27 109.431 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
O1 Ir1 O2 C39 -9.6(3) no . . . .
O2 Ir1 O1 C37 3.2(4) no . . . .
O1 Ir1 N1 C7 -178.0(2) no . . . .
O1 Ir1 N1 C11 7.0(3) no . . . .
N1 Ir1 O1 C37 95.2(3) no . . . .
O1 Ir1 N2 C25 -88.1(3) no . . . .
O1 Ir1 N2 C29 97.8(4) no . . . .
N2 Ir1 O1 C37 -88.4(3) no . . . .
O1 Ir1 C19 C20 -85.5(4) no . . . .
O1 Ir1 C19 C24 88.5(3) no . . . .
C19 Ir1 O1 C37 -169.6(4) no . . . .
O2 Ir1 N1 C7 -89.4(3) no . . . .
O2 Ir1 N1 C11 95.5(3) no . . . .
N1 Ir1 O2 C39 -103.2(4) no . . . .
O2 Ir1 N2 C25 -176.5(3) no . . . .
O2 Ir1 N2 C29 9.4(4) no . . . .
N2 Ir1 O2 C39 81.8(4) no . . . .
O2 Ir1 C1 C2 -88.9(3) no . . . .
O2 Ir1 C1 C6 87.9(3) no . . . .
C1 Ir1 O2 C39 175.9(4) no . . . .
N1 Ir1 C1 C2 179.0(3) no . . . .
N1 Ir1 C1 C6 -4.2(2) no . . . .
C1 Ir1 N1 C7 0.6(2) no . . . .
C1 Ir1 N1 C11 -174.4(3) no . . . .
N1 Ir1 C19 C20 8.0(4) no . . . .
N1 Ir1 C19 C24 -177.9(3) no . . . .
C19 Ir1 N1 C7 93.3(3) no . . . .
C19 Ir1 N1 C11 -81.7(3) no . . . .
N2 Ir1 C1 C2 2.8(3) no . . . .
N2 Ir1 C1 C6 179.6(3) no . . . .
C1 Ir1 N2 C25 93.0(3) no . . . .
C1 Ir1 N2 C29 -81.1(4) no . . . .
N2 Ir1 C19 C20 -177.2(5) no . . . .
N2 Ir1 C19 C24 -3.2(3) no . . . .
C19 Ir1 N2 C25 0.1(3) no . . . .
C19 Ir1 N2 C29 -174.0(4) no . . . .
C1 Ir1 C19 C20 89.2(4) no . . . .
C1 Ir1 C19 C24 -96.8(3) no . . . .
C19 Ir1 C1 C2 84.2(3) no . . . .
C19 Ir1 C1 C6 -98.9(3) no . . . .
Ir1 O1 C37 C38 2.5(8) no . . . .
Ir1 O1 C37 C40 -177.6(3) no . . . .
Ir1 O2 C39 C38 11.2(8) no . . . .
Ir1 O2 C39 C41 -169.9(3) no . . . .
Ir1 N1 C7 C6 3.0(4) no . . . .
Ir1 N1 C7 C8 -174.9(3) no . . . .
Ir1 N1 C11 C10 173.5(3) no . . . .
C7 N1 C11 C10 -1.3(7) no . . . .
C11 N1 C7 C6 178.2(4) no . . . .
C11 N1 C7 C8 0.3(6) no . . . .
Ir1 N2 C25 C24 2.9(6) no . . . .
Ir1 N2 C25 C26 -174.4(4) no . . . .
Ir1 N2 C29 C28 173.2(4) no . . . .
C25 N2 C29 C28 -0.7(10) no . . . .
C29 N2 C25 C24 177.3(5) no . . . .
C29 N2 C25 C26 0.0(8) no . . . .
Ir1 C1 C2 C3 174.9(3) no . . . .
Ir1 C1 C6 C5 -174.1(3) no . . . .
Ir1 C1 C6 C7 7.1(4) no . . . .
C2 C1 C6 C5 3.0(6) no . . . .
C2 C1 C6 C7 -175.8(4) no . . . .
C6 C1 C2 C3 -1.8(6) no . . . .
C1 C2 C3 F2 -179.1(4) no . . . .
C1 C2 C3 C4 -0.5(8) no . . . .
F2 C3 C4 C5 180.0(4) no . . . .
F2 C3 C4 C12 2.6(7) no . . . .
C2 C3 C4 C5 1.4(8) no . . . .
C2 C3 C4 C12 -175.9(5) no . . . .
C3 C4 C5 F1 179.2(4) no . . . .
C3 C4 C5 C6 0.1(7) no . . . .
C3 C4 C12 O3 103.0(7) no . . . .
C3 C4 C12 C13 -77.7(8) no . . . .
C5 C4 C12 O3 -74.2(8) no . . . .
C5 C4 C12 C13 105.2(6) no . . . .
C12 C4 C5 F1 -3.4(7) no . . . .
C12 C4 C5 C6 177.4(4) no . . . .
F1 C5 C6 C1 178.6(4) no . . . .
F1 C5 C6 C7 -2.8(7) no . . . .
C4 C5 C6 C1 -2.2(7) no . . . .
C4 C5 C6 C7 176.4(4) no . . . .
C1 C6 C7 N1 -6.6(5) no . . . .
C1 C6 C7 C8 171.1(4) no . . . .
C5 C6 C7 N1 174.7(4) no . . . .
C5 C6 C7 C8 -7.6(7) no . . . .
N1 C7 C8 C9 0.9(7) no . . . .
C6 C7 C8 C9 -176.6(4) no . . . .
C7 C8 C9 C10 -1.2(8) no . . . .
C8 C9 C10 C11 0.3(9) no . . . .
C9 C10 C11 N1 0.9(9) no . . . .
O3 C12 C13 C14 -178.7(8) no . . . .
O3 C12 C13 C18 0.0(11) no . . . .
C4 C12 C13 C14 1.9(10) no . . . .
C4 C12 C13 C18 -179.3(6) no . . . .
C12 C13 C14 C15 177.7(6) no . . . .
C12 C13 C18 C17 -178.6(6) no . . . .
C14 C13 C18 C17 0.2(10) no . . . .
C18 C13 C14 C15 -1.1(10) no . . . .
C13 C14 C15 C16 1.5(10) no . . . .
C14 C15 C16 C17 -1.1(11) no . . . .
C15 C16 C17 C18 0.2(12) no . . . .
C16 C17 C18 C13 0.2(12) no . . . .
Ir1 C19 C20 C21 171.4(4) no . . . .
Ir1 C19 C24 C23 -171.5(3) no . . . .
Ir1 C19 C24 C25 5.8(6) no . . . .
C20 C19 C24 C23 3.1(7) no . . . .
C20 C19 C24 C25 -179.6(5) no . . . .
C24 C19 C20 C21 -2.3(8) no . . . .
C19 C20 C21 F3 -177.8(5) no . . . .
C19 C20 C21 C22 -0.2(9) no . . . .
F3 C21 C22 C23 179.4(5) no . . . .
F3 C21 C22 C30 7.6(8) no . . . .
C20 C21 C22 C23 1.8(9) no . . . .
C20 C21 C22 C30 -170.0(5) no . . . .
C21 C22 C23 F4 -178.9(5) no . . . .
C21 C22 C23 C24 -0.9(9) no . . . .
C21 C22 C30 O4 98.2(8) no . . . .
C21 C22 C30 C31 -81.1(7) no . . . .
C23 C22 C30 O4 -73.1(7) no . . . .
C23 C22 C30 C31 107.6(7) no . . . .
C30 C22 C23 F4 -6.8(8) no . . . .
C30 C22 C23 C24 171.2(5) no . . . .
F4 C23 C24 C19 176.4(5) no . . . .
F4 C23 C24 C25 -0.5(9) no . . . .
C22 C23 C24 C19 -1.5(9) no . . . .
C22 C23 C24 C25 -178.5(5) no . . . .
C19 C24 C25 N2 -5.7(7) no . . . .
C19 C24 C25 C26 171.4(5) no . . . .
C23 C24 C25 N2 171.3(5) no . . . .
C23 C24 C25 C26 -11.6(9) no . . . .
N2 C25 C26 C27 -0.5(10) no . . . .
C24 C25 C26 C27 -177.4(6) no . . . .
C25 C26 C27 C28 1.7(12) no . . . .
C26 C27 C28 C29 -2.3(13) no . . . .
C27 C28 C29 N2 1.8(13) no . . . .
O4 C30 C31 C32 176.4(6) no . . . .
O4 C30 C31 C36 -2.3(9) no . . . .
C22 C30 C31 C32 -4.4(8) no . . . .
C22 C30 C31 C36 177.0(5) no . . . .
C30 C31 C32 C33 -178.0(6) no . . . .
C30 C31 C36 C35 178.4(5) no . . . .
C32 C31 C36 C35 -0.3(10) no . . . .
C36 C31 C32 C33 0.6(10) no . . . .
C31 C32 C33 C34 -0.8(11) no . . . .
C32 C33 C34 C35 0.7(13) no . . . .
C33 C34 C35 C36 -0.4(14) no . . . .
C34 C35 C36 C31 0.2(12) no . . . .
O1 C37 C38 C39 -4.6(11) no . . . .
C40 C37 C38 C39 175.4(6) no . . . .
C37 C38 C39 O2 -3.2(10) no . . . .
C37 C38 C39 C41 177.9(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
Ir1 C38 3.391(5) no . .
F1 O3 3.150(11) no . .
F1 C3 3.551(9) no . .
F1 C7 2.913(9) no . .
F1 C8 2.859(9) no . .
F1 C12 2.807(9) no . .
F2 O3 3.497(10) no . .
F2 C5 3.557(8) no . .
F2 C12 2.794(11) no . .
F2 C13 3.278(11) no . .
F2 C14 3.351(9) no . .
F3 O4 3.528(9) no . .
F3 C23 3.558(8) no . .
F3 C30 2.843(8) no . .
F3 C31 3.357(6) no . .
F3 C32 3.510(7) no . .
F4 O4 3.107(8) no . .
F4 C21 3.551(8) no . .
F4 C25 2.890(6) no . .
F4 C26 2.842(7) no . .
F4 C30 2.760(8) no . .
O1 C11 3.097(10) no . .
O1 C24 3.511(5) no . .
O1 C39 3.014(6) no . .
O2 C6 3.565(7) no . .
O2 C29 3.044(8) no . .
O2 C37 3.008(8) no . .
O3 C3 3.306(12) no . .
O3 C5 3.127(12) no . .
O3 C14 3.589(8) no . .
O3 C18 2.801(8) no . .
O4 C21 3.306(9) no . .
O4 C23 3.089(9) no . .
O4 C36 2.819(9) no . .
N1 C9 2.754(11) no . .
N1 C20 3.178(6) no . .
N2 C2 3.122(9) no . .
N2 C27 2.747(9) no . .
C1 C4 2.838(9) no . .
C2 C5 2.741(10) no . .
C2 C29 3.494(11) no . .
C3 C6 2.747(8) no . .
C3 C13 3.329(11) no . .
C3 C14 3.385(10) no . .
C4 C14 2.941(8) no . .
C5 C8 3.134(9) no . .
C5 C13 3.545(8) no . .
C7 C10 2.752(9) no . .
C8 C11 2.737(12) no . .
C11 C20 3.531(7) no . .
C13 C16 2.758(8) no . .
C14 C17 2.760(13) no . .
C15 C18 2.772(10) no . .
C19 C22 2.834(6) no . .
C20 C23 2.751(8) no . .
C21 C24 2.742(7) no . .
C21 C31 3.397(7) no . .
C21 C32 3.512(7) no . .
C22 C32 2.954(8) no . .
C23 C26 3.130(9) no . .
C23 C31 3.552(7) no . .
C25 C28 2.751(9) no . .
C26 C29 2.707(8) no . .
C29 C39 3.469(7) no . .
C31 C34 2.753(10) no . .
C32 C35 2.758(11) no . .
C33 C36 2.771(14) no . .
F1 O4 3.196(8) no . 4_574
F2 F3 3.215(9) no . 1_545
F2 C15 3.163(9) no . 6_545
F2 C16 3.190(9) no . 6_545
F2 C20 3.606(9) no . 1_545
F3 F2 3.215(9) no . 1_565
F3 C2 3.526(7) no . 1_565
F3 C26 3.563(9) no . 1_565
F3 C27 3.440(11) no . 1_565
F3 C28 3.738(9) no . 1_565
F3 C34 3.200(9) no . 7_576
F3 C35 3.342(11) no . 7_576
F4 O3 2.766(7) no . 4_565
F4 C40 3.790(8) no . 2_555
O1 C40 3.657(10) no . 2_555
O2 C41 3.392(11) no . 3_565
O3 F4 2.766(7) no . 4_564
O3 O4 3.537(11) no . 4_564
O3 C9 3.656(12) no . 1_545
O3 C30 3.604(11) no . 4_564
O4 F1 3.196(8) no . 4_575
O4 O3 3.537(11) no . 4_565
O4 C8 3.412(11) no . 4_575
O4 C26 3.739(8) no . 1_565
O4 C27 3.369(8) no . 1_565
N1 C41 3.789(9) no . 3_565
C2 F3 3.526(7) no . 1_545
C5 C16 3.659(9) no . 6_555
C6 C16 3.577(8) no . 6_555
C6 C41 3.544(7) no . 3_565
C7 C41 3.411(8) no . 3_565
C8 O4 3.412(11) no . 4_574
C8 C41 3.768(10) no . 3_565
C9 O3 3.656(12) no . 1_565
C9 C38 3.779(9) no . 3_575
C13 C15 3.780(10) no . 6_545
C15 F2 3.163(9) no . 6_555
C15 C13 3.780(10) no . 6_555
C16 F2 3.190(9) no . 6_555
C16 C5 3.659(9) no . 6_545
C16 C6 3.577(8) no . 6_545
C16 C20 3.649(12) no . 6_545
C17 C20 3.788(10) no . 6_545
C18 C35 3.739(12) no . 4_564
C18 C36 3.790(10) no . 4_564
C20 F2 3.606(9) no . 1_565
C20 C16 3.649(12) no . 6_555
C20 C17 3.788(10) no . 6_555
C20 C28 3.729(10) no . 1_565
C21 C27 3.541(11) no . 1_565
C21 C28 3.671(9) no . 1_565
C22 C27 3.780(9) no . 1_565
C23 C40 3.617(10) no . 2_555
C24 C40 3.662(11) no . 2_555
C26 F3 3.563(9) no . 1_545
C26 O4 3.739(8) no . 1_545
C27 F3 3.440(11) no . 1_545
C27 O4 3.369(8) no . 1_545
C27 C21 3.541(11) no . 1_545
C27 C22 3.780(9) no . 1_545
C27 C40 3.599(11) no . 2_545
C28 F3 3.738(9) no . 1_545
C28 C20 3.729(10) no . 1_545
C28 C21 3.671(9) no . 1_545
C28 C40 3.570(12) no . 2_545
C30 O3 3.604(11) no . 4_565
C31 C34 3.762(11) no . 7_576
C32 C33 3.603(10) no . 7_566
C32 C35 3.757(12) no . 7_576
C33 C32 3.603(10) no . 7_566
C33 C36 3.762(12) no . 7_576
C34 F3 3.200(9) no . 7_576
C34 C31 3.762(11) no . 7_576
C35 F3 3.342(11) no . 7_576
C35 C18 3.739(12) no . 4_565
C35 C32 3.757(12) no . 7_576
C36 C18 3.790(10) no . 4_565
C36 C33 3.762(12) no . 7_576
C38 C9 3.779(9) no . 3_575
C40 F4 3.790(8) no . 2_555
C40 O1 3.657(10) no . 2_555
C40 C23 3.617(10) no . 2_555
C40 C24 3.662(11) no . 2_555
C40 C27 3.599(11) no . 2_565
C40 C28 3.570(12) no . 2_565
C41 O2 3.392(11) no . 3_565
C41 N1 3.789(9) no . 3_565
C41 C6 3.544(7) no . 3_565
C41 C7 3.411(8) no . 3_565
C41 C8 3.768(10) no . 3_565
Ir1 H1 3.1665 no . .
Ir1 H5 3.0732 no . .
Ir1 H11 3.1748 no . .
Ir1 H15 3.0704 no . .
F1 H2 2.2497 no . .
F2 H1 2.5282 no . .
F2 H6 3.0271 no . .
F3 H11 2.5367 no . .
F3 H16 3.2043 no . .
F4 H12 2.2480 no . .
O1 H5 2.5173 no . .
O1 H21 3.1645 no . .
O1 H22 2.5772 no . .
O1 H23 3.1278 no . .
O1 H24 2.5781 no . .
O2 H15 2.4554 no . .
O2 H21 3.1700 no . .
O2 H25 2.5979 no . .
O2 H26 3.1429 no . .
O2 H27 2.6009 no . .
O3 H10 2.5220 no . .
O4 H20 2.5367 no . .
N1 H2 3.2210 no . .
N1 H4 3.2165 no . .
N1 H11 2.6952 no . .
N2 H1 2.6333 no . .
N2 H12 3.2170 no . .
N2 H14 3.2124 no . .
C3 H6 2.8475 no . .
C4 H1 3.2575 no . .
C4 H6 2.5796 no . .
C5 H2 2.8964 no . .
C5 H6 3.3287 no . .
C6 H1 3.2652 no . .
C6 H2 2.7583 no . .
C7 H3 3.2346 no . .
C7 H5 3.1940 no . .
C7 H11 3.2058 no . .
C8 H4 3.2168 no . .
C9 H5 3.2218 no . .
C10 H2 3.2187 no . .
C10 H11 3.5351 no . .
C11 H3 3.2260 no . .
C11 H11 2.8958 no . .
C12 H6 2.6547 no . .
C12 H10 2.6215 no . .
C13 H7 3.2435 no . .
C13 H9 3.2407 no . .
C14 H8 3.2231 no . .
C14 H10 3.2429 no . .
C15 H9 3.2241 no . .
C16 H6 3.2222 no . .
C16 H10 3.2198 no . .
C17 H7 3.2322 no . .
C18 H6 3.2439 no . .
C18 H8 3.2121 no . .
C21 H16 2.9988 no . .
C22 H11 3.2753 no . .
C22 H16 2.5936 no . .
C23 H12 2.8985 no . .
C23 H16 3.3175 no . .
C24 H11 3.2627 no . .
C24 H12 2.7737 no . .
C25 H1 3.0758 no . .
C25 H13 3.2328 no . .
C25 H15 3.1694 no . .
C26 H14 3.2219 no . .
C27 H15 3.1824 no . .
C28 H1 3.4738 no . .
C28 H12 3.2218 no . .
C29 H1 2.8669 no . .
C29 H13 3.1870 no . .
C30 H16 2.6609 no . .
C30 H20 2.6214 no . .
C31 H17 3.2348 no . .
C31 H19 3.2478 no . .
C32 H18 3.2209 no . .
C32 H20 3.2375 no . .
C33 H19 3.2120 no . .
C34 H16 3.2181 no . .
C34 H20 3.2304 no . .
C35 H17 3.2157 no . .
C36 H16 3.2379 no . .
C36 H18 3.2246 no . .
C37 H5 3.0355 no . .
C38 H15 3.5132 no . .
C38 H22 3.0923 no . .
C38 H23 2.5035 no . .
C38 H24 3.1023 no . .
C38 H25 3.1052 no . .
C38 H26 2.5014 no . .
C38 H27 3.0954 no . .
C39 H15 2.7885 no . .
C40 H21 2.5632 no . .
C41 H15 3.3767 no . .
C41 H21 2.5627 no . .
H1 H15 3.1417 no . .
H2 H3 2.3046 no . .
H3 H4 2.3129 no . .
H4 H5 2.3144 no . .
H5 H11 3.1305 no . .
H5 H22 3.2482 no . .
H6 H7 2.3311 no . .
H7 H8 2.2981 no . .
H8 H9 2.2978 no . .
H9 H10 2.2962 no . .
H12 H13 2.3059 no . .
H13 H14 2.3188 no . .
H14 H15 2.2739 no . .
H15 H25 2.9318 no . .
H16 H17 2.3330 no . .
H17 H18 2.2841 no . .
H18 H19 2.2836 no . .
H19 H20 2.3294 no . .
H21 H22 3.2235 no . .
H21 H23 2.2240 no . .
H21 H24 3.2033 no . .
H21 H25 3.2294 no . .
H21 H26 2.2191 no . .
H21 H27 3.1964 no . .
Ir1 H27 3.7379 no . 3_565
F1 H8 3.5736 no . 6_555
F1 H12 3.5650 no . 4_564
F1 H20 2.9341 no . 4_574
F1 H26 3.1383 no . 3_565
F2 H7 2.9400 no . 6_545
F2 H8 2.9889 no . 6_545
F2 H11 2.9093 no . 1_545
F2 H19 3.2812 no . 7_566
F3 H1 2.7670 no . 1_565
F3 H13 3.6415 no . 1_565
F3 H18 2.6033 no . 7_576
F3 H19 2.8900 no . 7_576
F4 H3 3.6513 no . 4_575
F4 H17 3.1054 no . 7_566
F4 H18 3.6493 no . 7_566
F4 H21 3.1855 no . 2_555
F4 H23 2.8587 no . 2_555
O1 H14 3.1909 no . 1_565
O1 H24 2.7145 no . 2_555
O2 H4 3.3184 no . 1_545
O2 H25 3.7951 no . 3_565
O2 H27 2.4331 no . 3_565
O3 H2 3.6211 no . 1_545
O3 H3 3.0614 no . 1_545
O3 H7 3.4184 no . 6_545
O3 H17 3.4700 no . 6_545
O4 H2 2.5695 no . 4_575
O4 H3 3.5668 no . 4_575
O4 H12 3.4148 no . 1_565
O4 H13 2.7022 no . 1_565
O4 H23 3.3958 no . 2_555
N1 H8 3.6253 no . 6_555
N1 H25 3.7002 no . 3_565
N1 H27 3.2371 no . 3_565
C1 H8 3.3035 no . 6_555
C1 H27 3.5055 no . 3_565
C2 H4 3.7862 no . 1_545
C2 H9 3.7966 no . 6_555
C2 H11 3.5970 no . 1_545
C3 H3 3.7698 no . 1_545
C3 H11 3.6368 no . 1_545
C4 H3 3.6016 no . 1_545
C5 H8 3.1460 no . 6_555
C5 H26 3.1523 no . 3_565
C5 H27 3.7868 no . 3_565
C6 H8 2.8067 no . 6_555
C6 H26 3.0901 no . 3_565
C6 H27 3.1709 no . 3_565
C7 H8 2.9737 no . 6_555
C7 H25 3.3989 no . 3_565
C7 H26 3.1609 no . 3_565
C7 H27 3.1112 no . 3_565
C8 H8 3.3445 no . 6_555
C8 H25 3.4848 no . 3_565
C8 H26 3.4312 no . 3_565
C8 H27 3.7960 no . 3_565
C9 H21 3.4665 no . 3_575
C9 H23 3.7762 no . 3_575
C10 H25 3.7991 no . 1_565
C12 H3 3.7052 no . 1_545
C12 H7 3.2875 no . 6_545
C13 H6 3.7037 no . 6_545
C13 H7 3.1767 no . 6_545
C14 H19 3.7344 no . 7_566
C15 H6 3.6619 no . 6_545
C15 H20 3.6874 no . 7_566
C16 H6 3.2614 no . 6_545
C16 H11 3.4434 no . 6_545
C17 H6 3.0588 no . 6_545
C17 H16 3.1726 no . 6_545
C18 H6 3.2914 no . 6_545
C18 H7 3.2394 no . 6_545
C18 H16 3.2277 no . 6_545
C18 H17 3.4353 no . 6_545
C19 H8 3.5622 no . 6_555
C19 H9 3.4902 no . 6_555
C19 H24 3.5819 no . 2_555
C20 H1 3.6083 no . 1_565
C20 H8 3.0917 no . 6_555
C20 H9 3.3520 no . 6_555
C20 H14 3.5163 no . 1_565
C21 H1 3.5980 no . 1_565
C21 H8 3.7832 no . 6_555
C21 H9 3.4629 no . 6_555
C21 H13 3.5080 no . 1_565
C21 H14 3.6897 no . 1_565
C22 H9 3.7394 no . 6_555
C22 H13 3.4029 no . 1_565
C22 H23 3.3321 no . 2_555
C23 H9 3.7989 no . 6_555
C23 H17 3.6072 no . 7_566
C23 H18 3.6998 no . 7_566
C23 H23 2.7959 no . 2_555
C23 H24 3.6186 no . 2_555
C24 H9 3.6913 no . 6_555
C24 H18 3.6682 no . 7_566
C24 H23 3.0852 no . 2_555
C24 H24 3.3523 no . 2_555
C25 H18 3.6521 no . 7_566
C25 H21 3.7221 no . 2_555
C25 H23 3.5166 no . 2_555
C25 H24 3.6694 no . 2_555
C26 H18 3.4852 no . 7_566
C26 H21 3.3057 no . 2_555
C27 H22 3.0500 no . 2_545
C27 H23 3.6127 no . 2_545
C27 H24 3.5858 no . 2_545
C28 H14 3.7807 no . 2_555
C28 H22 3.1714 no . 2_545
C28 H24 3.2093 no . 2_545
C30 H2 3.6860 no . 4_575
C30 H13 3.3687 no . 1_565
C31 H10 3.1442 no . 4_565
C31 H18 3.7751 no . 7_576
C32 H10 3.3557 no . 4_565
C32 H10 3.6069 no . 6_555
C32 H16 3.6869 no . 7_566
C32 H17 3.3058 no . 7_566
C32 H19 3.7757 no . 7_576
C33 H9 3.7544 no . 4_565
C33 H10 3.4568 no . 4_565
C33 H10 3.5616 no . 6_555
C33 H16 3.2733 no . 7_566
C34 H9 3.2217 no . 4_565
C34 H10 3.3593 no . 4_565
C35 H9 3.4783 no . 4_565
C35 H10 3.1512 no . 4_565
C36 H7 3.5701 no . 7_566
C36 H10 3.0381 no . 4_565
C37 H3 3.7070 no . 3_575
C37 H24 3.2883 no . 2_555
C38 H3 3.1646 no . 3_575
C38 H4 3.5242 no . 3_575
C39 H4 3.4308 no . 3_575
C39 H27 3.1010 no . 3_565
C40 H3 3.6688 no . 3_575
C40 H13 2.9809 no . 2_565
C40 H14 3.6053 no . 1_565
C40 H14 2.9365 no . 2_565
C40 H24 3.1802 no . 2_555
C41 H4 3.6214 no . 1_545
C41 H4 3.5775 no . 3_575
C41 H27 3.3518 no . 3_565
H1 F3 2.7670 no . 1_545
H1 C20 3.6083 no . 1_545
H1 C21 3.5980 no . 1_545
H1 H11 3.0461 no . 1_545
H1 H18 3.5614 no . 7_566
H2 O3 3.6211 no . 1_565
H2 O4 2.5695 no . 4_574
H2 C30 3.6860 no . 4_574
H2 H7 3.5341 no . 6_555
H2 H8 3.4308 no . 6_555
H2 H20 3.4793 no . 4_574
H2 H25 3.7405 no . 3_565
H2 H26 3.4223 no . 3_565
H3 F4 3.6513 no . 4_574
H3 O3 3.0614 no . 1_565
H3 O4 3.5668 no . 4_574
H3 C3 3.7698 no . 1_565
H3 C4 3.6016 no . 1_565
H3 C12 3.7052 no . 1_565
H3 C37 3.7070 no . 3_575
H3 C38 3.1646 no . 3_575
H3 C40 3.6688 no . 3_575
H3 H21 2.6934 no . 3_575
H3 H22 3.6862 no . 3_575
H3 H23 3.1377 no . 3_575
H3 H26 3.6376 no . 3_575
H4 O2 3.3184 no . 1_565
H4 C2 3.7862 no . 1_565
H4 C38 3.5242 no . 3_575
H4 C39 3.4308 no . 3_575
H4 C41 3.6214 no . 1_565
H4 C41 3.5775 no . 3_575
H4 H15 3.6078 no . 1_565
H4 H21 3.5562 no . 3_575
H4 H25 3.1200 no . 1_565
H4 H26 3.6316 no . 3_575
H4 H27 3.4238 no . 1_565
H4 H27 3.1331 no . 3_575
H5 H14 3.5230 no . 1_565
H5 H15 3.2087 no . 1_565
H5 H25 3.3132 no . 1_565
H6 C13 3.7037 no . 6_555
H6 C15 3.6619 no . 6_555
H6 C16 3.2614 no . 6_555
H6 C17 3.0588 no . 6_555
H6 C18 3.2914 no . 6_555
H6 H8 3.6020 no . 6_555
H6 H9 3.3095 no . 6_555
H6 H10 3.6562 no . 6_555
H6 H19 3.2746 no . 7_566
H7 F2 2.9400 no . 6_555
H7 O3 3.4184 no . 6_555
H7 C12 3.2875 no . 6_555
H7 C13 3.1767 no . 6_555
H7 C18 3.2394 no . 6_555
H7 C36 3.5701 no . 7_566
H7 H2 3.5341 no . 6_545
H7 H10 3.2962 no . 6_555
H7 H19 3.7103 no . 7_566
H7 H20 3.0827 no . 7_566
H8 F1 3.5736 no . 6_545
H8 F2 2.9889 no . 6_555
H8 N1 3.6253 no . 6_545
H8 C1 3.3035 no . 6_545
H8 C5 3.1460 no . 6_545
H8 C6 2.8067 no . 6_545
H8 C7 2.9737 no . 6_545
H8 C8 3.3445 no . 6_545
H8 C19 3.5622 no . 6_545
H8 C20 3.0917 no . 6_545
H8 C21 3.7832 no . 6_545
H8 H2 3.4308 no . 6_545
H8 H6 3.6020 no . 6_545
H8 H11 2.7792 no . 6_545
H9 C2 3.7966 no . 6_545
H9 C19 3.4902 no . 6_545
H9 C20 3.3520 no . 6_545
H9 C21 3.4629 no . 6_545
H9 C22 3.7394 no . 6_545
H9 C23 3.7989 no . 6_545
H9 C24 3.6913 no . 6_545
H9 C33 3.7544 no . 4_564
H9 C34 3.2217 no . 4_564
H9 C35 3.4783 no . 4_564
H9 H6 3.3095 no . 6_545
H9 H11 3.6725 no . 6_545
H9 H16 2.8841 no . 6_545
H9 H18 3.1684 no . 4_564
H9 H19 3.5919 no . 4_564
H10 C31 3.1442 no . 4_564
H10 C32 3.3557 no . 4_564
H10 C32 3.6069 no . 6_545
H10 C33 3.4568 no . 4_564
H10 C33 3.5616 no . 6_545
H10 C34 3.3593 no . 4_564
H10 C35 3.1512 no . 4_564
H10 C36 3.0381 no . 4_564
H10 H6 3.6562 no . 6_545
H10 H7 3.2962 no . 6_545
H10 H16 2.9961 no . 6_545
H10 H17 2.9117 no . 6_545
H10 H19 3.5950 no . 4_564
H10 H20 3.4307 no . 4_564
H11 F2 2.9093 no . 1_565
H11 C2 3.5970 no . 1_565
H11 C3 3.6368 no . 1_565
H11 C16 3.4434 no . 6_555
H11 H1 3.0461 no . 1_565
H11 H8 2.7792 no . 6_555
H11 H9 3.6725 no . 6_555
H11 H14 3.6690 no . 1_565
H12 F1 3.5650 no . 4_565
H12 O4 3.4148 no . 1_545
H12 H17 3.7911 no . 7_566
H12 H18 3.2629 no . 7_566
H12 H21 3.0705 no . 2_555
H12 H26 3.4872 no . 2_555
H13 F3 3.6415 no . 1_545
H13 O4 2.7022 no . 1_545
H13 C21 3.5080 no . 1_545
H13 C22 3.4029 no . 1_545
H13 C30 3.3687 no . 1_545
H13 C40 2.9809 no . 2_545
H13 H22 2.4323 no . 2_545
H13 H23 2.8813 no . 2_545
H13 H24 3.1745 no . 2_545
H13 H25 3.6722 no . 2_555
H13 H26 3.5946 no . 2_555
H14 O1 3.1909 no . 1_545
H14 C20 3.5163 no . 1_545
H14 C21 3.6897 no . 1_545
H14 C28 3.7807 no . 2_555
H14 C40 3.6053 no . 1_545
H14 C40 2.9365 no . 2_545
H14 H5 3.5230 no . 1_545
H14 H11 3.6690 no . 1_545
H14 H14 3.3182 no . 2_555
H14 H22 3.1521 no . 1_545
H14 H22 2.7053 no . 2_545
H14 H23 3.2842 no . 2_545
H14 H24 3.3828 no . 1_545
H14 H24 2.4135 no . 2_545
H15 H4 3.6078 no . 1_545
H15 H5 3.2087 no . 1_545
H15 H22 3.6497 no . 1_545
H16 C17 3.1726 no . 6_555
H16 C18 3.2277 no . 6_555
H16 C32 3.6869 no . 7_566
H16 C33 3.2733 no . 7_566
H16 H9 2.8841 no . 6_555
H16 H10 2.9961 no . 6_555
H16 H16 3.7883 no . 7_566
H16 H17 3.0839 no . 7_566
H16 H19 3.7483 no . 7_576
H17 F4 3.1054 no . 7_566
H17 O3 3.4700 no . 6_555
H17 C18 3.4353 no . 6_555
H17 C23 3.6072 no . 7_566
H17 C32 3.3058 no . 7_566
H17 H10 2.9117 no . 6_555
H17 H12 3.7911 no . 7_566
H17 H16 3.0839 no . 7_566
H17 H20 3.7613 no . 7_576
H18 F3 2.6033 no . 7_576
H18 F4 3.6493 no . 7_566
H18 C23 3.6998 no . 7_566
H18 C24 3.6682 no . 7_566
H18 C25 3.6521 no . 7_566
H18 C26 3.4852 no . 7_566
H18 C31 3.7751 no . 7_576
H18 H1 3.5614 no . 7_566
H18 H9 3.1684 no . 4_565
H18 H12 3.2629 no . 7_566
H19 F2 3.2812 no . 7_566
H19 F3 2.8900 no . 7_576
H19 C14 3.7344 no . 7_566
H19 C32 3.7757 no . 7_576
H19 H6 3.2746 no . 7_566
H19 H7 3.7103 no . 7_566
H19 H9 3.5919 no . 4_565
H19 H10 3.5950 no . 4_565
H19 H16 3.7483 no . 7_576
H20 F1 2.9341 no . 4_575
H20 C15 3.6874 no . 7_566
H20 H2 3.4793 no . 4_575
H20 H7 3.0827 no . 7_566
H20 H10 3.4307 no . 4_565
H20 H17 3.7613 no . 7_576
H21 F4 3.1855 no . 2_555
H21 C9 3.4665 no . 3_575
H21 C25 3.7221 no . 2_555
H21 C26 3.3057 no . 2_555
H21 H3 2.6934 no . 3_575
H21 H4 3.5562 no . 3_575
H21 H12 3.0705 no . 2_555
H22 C27 3.0500 no . 2_565
H22 C28 3.1714 no . 2_565
H22 H3 3.6862 no . 3_575
H22 H13 2.4323 no . 2_565
H22 H14 3.1521 no . 1_565
H22 H14 2.7053 no . 2_565
H22 H15 3.6497 no . 1_565
H22 H24 3.4084 no . 2_555
H22 H25 3.4704 no . 1_565
H23 F4 2.8587 no . 2_555
H23 O4 3.3958 no . 2_555
H23 C9 3.7762 no . 3_575
H23 C22 3.3321 no . 2_555
H23 C23 2.7959 no . 2_555
H23 C24 3.0852 no . 2_555
H23 C25 3.5166 no . 2_555
H23 C27 3.6127 no . 2_565
H23 H3 3.1377 no . 3_575
H23 H13 2.8813 no . 2_565
H23 H14 3.2842 no . 2_565
H24 O1 2.7145 no . 2_555
H24 C19 3.5819 no . 2_555
H24 C23 3.6186 no . 2_555
H24 C24 3.3523 no . 2_555
H24 C25 3.6694 no . 2_555
H24 C27 3.5858 no . 2_565
H24 C28 3.2093 no . 2_565
H24 C37 3.2883 no . 2_555
H24 C40 3.1802 no . 2_555
H24 H13 3.1745 no . 2_565
H24 H14 3.3828 no . 1_565
H24 H14 2.4135 no . 2_565
H24 H22 3.4084 no . 2_555
H24 H24 2.5154 no . 2_555
H25 O2 3.7951 no . 3_565
H25 N1 3.7002 no . 3_565
H25 C7 3.3989 no . 3_565
H25 C8 3.4848 no . 3_565
H25 C10 3.7991 no . 1_545
H25 H2 3.7405 no . 3_565
H25 H4 3.1200 no . 1_545
H25 H5 3.3132 no . 1_545
H25 H13 3.6722 no . 2_555
H25 H22 3.4704 no . 1_545
H25 H27 3.7137 no . 3_565
H26 F1 3.1383 no . 3_565
H26 C5 3.1523 no . 3_565
H26 C6 3.0901 no . 3_565
H26 C7 3.1609 no . 3_565
H26 C8 3.4312 no . 3_565
H26 H2 3.4223 no . 3_565
H26 H3 3.6376 no . 3_575
H26 H4 3.6316 no . 3_575
H26 H12 3.4872 no . 2_555
H26 H13 3.5946 no . 2_555
H27 Ir1 3.7379 no . 3_565
H27 O2 2.4331 no . 3_565
H27 N1 3.2371 no . 3_565
H27 C1 3.5055 no . 3_565
H27 C5 3.7868 no . 3_565
H27 C6 3.1709 no . 3_565
H27 C7 3.1112 no . 3_565
H27 C8 3.7960 no . 3_565
H27 C39 3.1010 no . 3_565
H27 C41 3.3518 no . 3_565
H27 H4 3.4238 no . 1_545
H27 H4 3.1331 no . 3_575
H27 H25 3.7137 no . 3_565
H27 H27 2.7895 no . 3_565
_chemical_name_systematic        Ir-3a
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane-hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data___Ir-3c
_database_code_depnum_ccdc_archive 'CCDC 1438338'
_audit_update_record             
;
2015-11-21 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

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

# CHEMICAL DATA

_chemical_formula_sum            'C54 H34 F6 Ir N3 O5 '
_chemical_formula_moiety         'C54 H34 F6 Ir N3 O5 '
_chemical_formula_weight         1111.09
_chemical_melting_point          ?

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

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_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,-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,+Z

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

_cell_length_a                   19.190(3)
_cell_length_b                   10.3544(16)
_cell_length_c                   23.935(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.5280(19)
_cell_angle_gamma                90.0000
_cell_volume                     4660.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11167
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      30.7
_cell_measurement_temperature    293.1

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

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200.00
_exptl_absorpt_coefficient_mu    2.950
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_T_max  0.745

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

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            36255
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_theta_max         30.81
_diffrn_measured_fraction_theta_max 0.863
_diffrn_reflns_theta_full        30.81
_diffrn_measured_fraction_theta_full 0.863
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33

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

# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using reflections with F² > 3.0 sigma(F²).
    The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).

    Two independent strong Fourier peaks are assigned to O(4) and O(5) atoms
    that are considered to be solvent water molecules.  
;
_reflns_number_total             12611
_reflns_number_gt                8841
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.0567
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         8841
_refine_ls_number_parameters     652
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    33.7609    -26.4837    24.9876
;
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         2.94
_refine_diff_density_min         -1.98
_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)
;
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)
;
O O 0.011 0.006
;
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 0.439910(10) 0.18907(2) 0.242120(10) 0.03536(4) Uani 1.00 1 d . . .
F(1) F 0.6788(2) 0.3677(4) 0.1797(2) 0.0740(13) Uani 1.00 1 d . . .
F(2) F 0.5184(2) 0.1455(4) 0.04289(15) 0.0694(12) Uani 1.00 1 d . . .
F(3) F 0.3843(2) 0.6765(3) 0.1639(2) 0.0669(12) Uani 1.00 1 d . . .
F(4) F 0.2180(2) 0.4819(3) 0.25538(18) 0.0622(11) Uani 1.00 1 d . . .
F(5) F 0.5475(3) 0.5547(5) 0.3975(2) 0.0967(17) Uani 1.00 1 d . . .
F(6) F 0.6461(2) 0.1442(5) 0.4245(2) 0.0937(16) Uani 1.00 1 d . . .
O(1) O 0.6905(4) 0.1747(6) 0.0678(3) 0.105(2) Uani 1.00 1 d . . .
O(2) O 0.2908(3) 0.8008(4) 0.2313(2) 0.0769(16) Uani 1.00 1 d . . .
O(3) O 0.6956(4) 0.4772(10) 0.4542(3) 0.138(3) Uani 1.00 1 d . . .
O(4) O 0.4018(3) 0.3105(6) 0.4272(2) 0.0819(19) Uani 1.00 1 d . . .
O(5) O 0.9061(9) 0.4148(10) 0.4944(4) 0.211(5) Uani 1.00 1 d . . .
N(1) N 0.3874(2) 0.0969(4) 0.16575(18) 0.0387(10) Uani 1.00 1 d . . .
N(2) N 0.3553(2) 0.1558(4) 0.28525(19) 0.0411(10) Uani 1.00 1 d . . .
N(3) N 0.4993(2) 0.0238(4) 0.2766(2) 0.0443(11) Uani 1.00 1 d . . .
C(1) C 0.5098(2) 0.2240(5) 0.1912(2) 0.0376(11) Uani 1.00 1 d . . .
C(2) C 0.5740(2) 0.2917(5) 0.2046(2) 0.0461(14) Uani 1.00 1 d . . .
C(3) C 0.6161(3) 0.3050(5) 0.1656(2) 0.0492(14) Uani 1.00 1 d . . .
C(4) C 0.5996(3) 0.2538(6) 0.1106(2) 0.0501(15) Uani 1.00 1 d . . .
C(5) C 0.5355(3) 0.1908(6) 0.0971(2) 0.0478(14) Uani 1.00 1 d . . .
C(6) C 0.4902(2) 0.1722(5) 0.1352(2) 0.0409(12) Uani 1.00 1 d . . .
C(7) C 0.6491(3) 0.2612(6) 0.0688(3) 0.0576(18) Uani 1.00 1 d . . .
C(8) C 0.6450(3) 0.3718(6) 0.0303(2) 0.0554(17) Uani 1.00 1 d . . .
C(9) C 0.6004(4) 0.4745(8) 0.0329(3) 0.077(2) Uani 1.00 1 d . . .
C(10) C 0.5997(6) 0.5787(10) -0.0033(4) 0.104(3) Uani 1.00 1 d . . .
C(11) C 0.6431(6) 0.5807(11) -0.0416(4) 0.096(3) Uani 1.00 1 d . . .
C(12) C 0.6874(5) 0.4798(10) -0.0458(3) 0.082(2) Uani 1.00 1 d . . .
C(13) C 0.6897(4) 0.3740(8) -0.0091(3) 0.068(2) Uani 1.00 1 d . . .
C(14) C 0.4236(2) 0.0998(5) 0.1222(2) 0.0421(12) Uani 1.00 1 d . . .
C(15) C 0.3956(3) 0.0330(7) 0.0713(2) 0.0581(17) Uani 1.00 1 d . . .
C(16) C 0.3327(3) -0.0328(7) 0.0656(3) 0.0661(19) Uani 1.00 1 d . . .
C(17) C 0.2966(3) -0.0331(7) 0.1101(2) 0.0591(17) Uani 1.00 1 d . . .
C(18) C 0.3261(2) 0.0334(6) 0.1599(2) 0.0511(15) Uani 1.00 1 d . . .
C(19) C 0.3836(2) 0.3532(5) 0.2234(2) 0.0403(12) Uani 1.00 1 d . . .
C(20) C 0.4027(3) 0.4610(5) 0.1943(2) 0.0462(14) Uani 1.00 1 d . . .
C(21) C 0.3627(3) 0.5695(6) 0.1901(2) 0.0498(14) Uani 1.00 1 d . . .
C(22) C 0.2992(3) 0.5812(5) 0.2096(2) 0.0479(14) Uani 1.00 1 d . . .
C(23) C 0.2795(2) 0.4718(5) 0.2359(2) 0.0441(13) Uani 1.00 1 d . . .
C(24) C 0.3196(2) 0.3605(5) 0.2452(2) 0.0401(12) Uani 1.00 1 d . . .
C(25) C 0.2595(3) 0.7058(5) 0.2079(2) 0.0539(16) Uani 1.00 1 d . . .
C(26) C 0.1840(3) 0.7141(6) 0.1768(3) 0.0551(17) Uani 1.00 1 d . . .
C(27) C 0.1535(4) 0.6221(7) 0.1388(3) 0.067(2) Uani 1.00 1 d . . .
C(28) C 0.0836(5) 0.6385(9) 0.1083(4) 0.086(2) Uani 1.00 1 d . . .
C(29) C 0.0460(5) 0.7449(11) 0.1172(5) 0.099(3) Uani 1.00 1 d . . .
C(30) C 0.0762(5) 0.8377(10) 0.1553(5) 0.095(3) Uani 1.00 1 d . . .
C(31) C 0.1453(4) 0.8234(7) 0.1860(4) 0.072(2) Uani 1.00 1 d . . .
C(32) C 0.3047(2) 0.2498(5) 0.2790(2) 0.0431(13) Uani 1.00 1 d . . .
C(33) C 0.2456(3) 0.2317(7) 0.3031(3) 0.0595(18) Uani 1.00 1 d . . .
C(34) C 0.2379(4) 0.1210(7) 0.3335(3) 0.069(2) Uani 1.00 1 d . . .
C(35) C 0.2890(4) 0.0288(7) 0.3398(3) 0.067(2) Uani 1.00 1 d . . .
C(36) C 0.3474(3) 0.0507(6) 0.3153(2) 0.0577(17) Uani 1.00 1 d . . .
C(37) C 0.5030(2) 0.2630(6) 0.3132(2) 0.0433(13) Uani 1.00 1 d . . .
C(38) C 0.5021(3) 0.3925(6) 0.3312(2) 0.0585(18) Uani 1.00 1 d . . .
C(39) C 0.5496(3) 0.4293(7) 0.3800(2) 0.0615(18) Uani 1.00 1 d . . .
C(40) C 0.5977(3) 0.3484(8) 0.4132(2) 0.0607(18) Uani 1.00 1 d . . .
C(41) C 0.5967(3) 0.2228(8) 0.3935(2) 0.0589(17) Uani 1.00 1 d . . .
C(42) C 0.5513(2) 0.1778(6) 0.3448(2) 0.0462(13) Uani 1.00 1 d . . .
C(43) C 0.6510(4) 0.4018(10) 0.4632(3) 0.082(2) Uani 1.00 1 d . . .
C(44) C 0.6465(4) 0.3598(9) 0.5216(3) 0.070(2) Uani 1.00 1 d . . .
C(45) C 0.5893(5) 0.2927(9) 0.5322(3) 0.078(2) Uani 1.00 1 d . . .
C(46) C 0.5838(6) 0.2611(12) 0.5879(4) 0.101(3) Uani 1.00 1 d . . .
C(47) C 0.6359(8) 0.2980(13) 0.6320(4) 0.114(4) Uani 1.00 1 d . . .
C(48) C 0.6949(8) 0.3620(16) 0.6222(4) 0.126(4) Uani 1.00 1 d . . .
C(49) C 0.7000(5) 0.3952(14) 0.5667(4) 0.111(3) Uani 1.00 1 d . . .
C(50) C 0.5491(2) 0.0436(6) 0.3234(2) 0.0507(15) Uani 1.00 1 d . . .
C(51) C 0.5901(4) -0.0594(7) 0.3491(3) 0.074(2) Uani 1.00 1 d . . .
C(52) C 0.5795(5) -0.1799(8) 0.3262(4) 0.084(2) Uani 1.00 1 d . . .
C(53) C 0.5286(5) -0.2004(7) 0.2783(4) 0.074(2) Uani 1.00 1 d . . .
C(54) C 0.4896(3) -0.0956(6) 0.2538(3) 0.0582(17) Uani 1.00 1 d . . .
H(1) H 0.5881 0.3295 0.2413 0.055 Uiso 1.00 1 c R . .
H(2) H 0.5695 0.4725 0.0594 0.094 Uiso 1.00 1 c R . .
H(3) H 0.5691 0.6497 -0.0008 0.127 Uiso 1.00 1 c R . .
H(4) H 0.6420 0.6529 -0.0663 0.116 Uiso 1.00 1 c R . .
H(5) H 0.7166 0.4810 -0.0735 0.100 Uiso 1.00 1 c R . .
H(6) H 0.7215 0.3041 -0.0105 0.085 Uiso 1.00 1 c R . .
H(7) H 0.4209 0.0334 0.0410 0.070 Uiso 1.00 1 c R . .
H(8) H 0.3139 -0.0780 0.0314 0.077 Uiso 1.00 1 c R . .
H(9) H 0.2526 -0.0774 0.1068 0.069 Uiso 1.00 1 c R . .
H(10) H 0.3018 0.0330 0.1908 0.061 Uiso 1.00 1 c R . .
H(11) H 0.4438 0.4580 0.1779 0.057 Uiso 1.00 1 c R . .
H(12) H 0.1798 0.5475 0.1326 0.080 Uiso 1.00 1 c R . .
H(13) H 0.0620 0.5752 0.0816 0.100 Uiso 1.00 1 c R . .
H(14) H -0.0014 0.7557 0.0969 0.118 Uiso 1.00 1 c R . .
H(15) H 0.0495 0.9120 0.1611 0.118 Uiso 1.00 1 c R . .
H(16) H 0.1664 0.8870 0.2127 0.090 Uiso 1.00 1 c R . .
H(17) H 0.2100 0.2966 0.2989 0.075 Uiso 1.00 1 c R . .
H(18) H 0.1971 0.1094 0.3498 0.088 Uiso 1.00 1 c R . .
H(19) H 0.2847 -0.0484 0.3602 0.085 Uiso 1.00 1 c R . .
H(20) H 0.3839 -0.0129 0.3201 0.072 Uiso 1.00 1 c R . .
H(21) H 0.4692 0.4527 0.3107 0.071 Uiso 1.00 1 c R . .
H(22) H 0.5524 0.2678 0.5014 0.094 Uiso 1.00 1 c R . .
H(23) H 0.5438 0.2145 0.5948 0.122 Uiso 1.00 1 c R . .
H(24) H 0.6317 0.2782 0.6699 0.135 Uiso 1.00 1 c R . .
H(25) H 0.7318 0.3833 0.6537 0.146 Uiso 1.00 1 c R . .
H(26) H 0.7398 0.4429 0.5600 0.130 Uiso 1.00 1 c R . .
H(27) H 0.6255 -0.0455 0.3824 0.085 Uiso 1.00 1 c R . .
H(28) H 0.6078 -0.2498 0.3436 0.098 Uiso 1.00 1 c R . .
H(29) H 0.5206 -0.2844 0.2624 0.089 Uiso 1.00 1 c R . .
H(30) H 0.4544 -0.1081 0.2202 0.070 Uiso 1.00 1 c R . .



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

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

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

# 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) N(1) 2.129(4) yes . .
Ir(1) N(2) 2.119(4) yes . .
Ir(1) N(3) 2.129(4) yes . .
Ir(1) C(1) 2.017(5) yes . .
Ir(1) C(19) 2.016(5) yes . .
Ir(1) C(37) 2.031(5) yes . .
F(1) C(3) 1.348(7) yes . .
F(2) C(5) 1.357(6) yes . .
F(3) C(21) 1.377(7) yes . .
F(4) C(23) 1.356(7) yes . .
F(5) C(39) 1.368(9) yes . .
F(6) C(41) 1.352(8) yes . .
O(1) C(7) 1.201(10) yes . .
O(2) C(25) 1.228(7) yes . .
O(3) C(43) 1.210(13) yes . .
N(1) C(14) 1.363(7) yes . .
N(1) C(18) 1.332(7) yes . .
N(2) C(32) 1.362(7) yes . .
N(2) C(36) 1.330(8) yes . .
N(3) C(50) 1.336(7) yes . .
N(3) C(54) 1.349(8) yes . .
C(1) C(2) 1.398(7) yes . .
C(1) C(6) 1.423(7) yes . .
C(2) C(3) 1.360(9) yes . .
C(3) C(4) 1.394(9) yes . .
C(4) C(5) 1.372(8) yes . .
C(4) C(7) 1.515(10) yes . .
C(5) C(6) 1.393(8) yes . .
C(6) C(14) 1.462(7) yes . .
C(7) C(8) 1.460(9) yes . .
C(8) C(9) 1.374(11) yes . .
C(8) C(13) 1.397(11) yes . .
C(9) C(10) 1.384(14) yes . .
C(10) C(11) 1.357(17) yes . .
C(11) C(12) 1.363(15) yes . .
C(12) C(13) 1.400(12) yes . .
C(14) C(15) 1.409(7) yes . .
C(15) C(16) 1.370(10) yes . .
C(16) C(17) 1.381(10) yes . .
C(17) C(18) 1.393(9) yes . .
C(19) C(20) 1.402(8) yes . .
C(19) C(24) 1.430(8) yes . .
C(20) C(21) 1.354(8) yes . .
C(21) C(22) 1.395(9) yes . .
C(22) C(23) 1.384(8) yes . .
C(22) C(25) 1.495(8) yes . .
C(23) C(24) 1.378(7) yes . .
C(24) C(32) 1.464(8) yes . .
C(25) C(26) 1.493(9) yes . .
C(26) C(27) 1.365(10) yes . .
C(26) C(31) 1.395(10) yes . .
C(27) C(28) 1.403(11) yes . .
C(28) C(29) 1.357(15) yes . .
C(29) C(30) 1.370(16) yes . .
C(30) C(31) 1.390(13) yes . .
C(32) C(33) 1.385(9) yes . .
C(33) C(34) 1.380(11) yes . .
C(34) C(35) 1.355(10) yes . .
C(35) C(36) 1.383(11) yes . .
C(37) C(38) 1.410(9) yes . .
C(37) C(42) 1.389(7) yes . .
C(38) C(39) 1.384(9) yes . .
C(39) C(40) 1.375(9) yes . .
C(40) C(41) 1.382(11) yes . .
C(40) C(43) 1.514(9) yes . .
C(41) C(42) 1.390(8) yes . .
C(42) C(50) 1.479(8) yes . .
C(43) C(44) 1.483(11) yes . .
C(44) C(45) 1.366(13) yes . .
C(44) C(49) 1.383(11) yes . .
C(45) C(46) 1.396(14) yes . .
C(46) C(47) 1.355(16) yes . .
C(47) C(48) 1.37(2) yes . .
C(48) C(49) 1.395(16) yes . .
C(50) C(51) 1.393(9) yes . .
C(51) C(52) 1.362(11) yes . .
C(52) C(53) 1.366(12) yes . .
C(53) C(54) 1.381(10) yes . .
C(2) H(1) 0.950 no . .
C(9) H(2) 0.950 no . .
C(10) H(3) 0.950 no . .
C(11) H(4) 0.950 no . .
C(12) H(5) 0.950 no . .
C(13) H(6) 0.950 no . .
C(15) H(7) 0.950 no . .
C(16) H(8) 0.950 no . .
C(17) H(9) 0.950 no . .
C(18) H(10) 0.950 no . .
C(20) H(11) 0.950 no . .
C(27) H(12) 0.950 no . .
C(28) H(13) 0.950 no . .
C(29) H(14) 0.950 no . .
C(30) H(15) 0.950 no . .
C(31) H(16) 0.950 no . .
C(33) H(17) 0.950 no . .
C(34) H(18) 0.950 no . .
C(35) H(19) 0.950 no . .
C(36) H(20) 0.950 no . .
C(38) H(21) 0.950 no . .
C(45) H(22) 0.950 no . .
C(46) H(23) 0.950 no . .
C(47) H(24) 0.950 no . .
C(48) H(25) 0.950 no . .
C(49) H(26) 0.950 no . .
C(51) H(27) 0.950 no . .
C(52) H(28) 0.950 no . .
C(53) H(29) 0.950 no . .
C(54) H(30) 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
N(1) Ir(1) N(2) 93.93(16) yes . . .
N(1) Ir(1) N(3) 95.55(16) yes . . .
N(1) Ir(1) C(1) 79.56(18) yes . . .
N(1) Ir(1) C(19) 92.67(18) yes . . .
N(1) Ir(1) C(37) 171.52(19) yes . . .
N(2) Ir(1) N(3) 94.78(18) yes . . .
N(2) Ir(1) C(1) 171.98(17) yes . . .
N(2) Ir(1) C(19) 79.4(2) yes . . .
N(2) Ir(1) C(37) 92.30(19) yes . . .
N(3) Ir(1) C(1) 90.5(2) yes . . .
N(3) Ir(1) C(19) 170.3(2) yes . . .
N(3) Ir(1) C(37) 78.2(2) yes . . .
C(1) Ir(1) C(19) 96.1(2) yes . . .
C(1) Ir(1) C(37) 94.7(2) yes . . .
C(19) Ir(1) C(37) 94.1(2) yes . . .
Ir(1) N(1) C(14) 114.9(3) yes . . .
Ir(1) N(1) C(18) 124.7(4) yes . . .
C(14) N(1) C(18) 120.3(4) yes . . .
Ir(1) N(2) C(32) 115.4(3) yes . . .
Ir(1) N(2) C(36) 125.3(4) yes . . .
C(32) N(2) C(36) 119.2(5) yes . . .
Ir(1) N(3) C(50) 116.1(3) yes . . .
Ir(1) N(3) C(54) 124.1(3) yes . . .
C(50) N(3) C(54) 119.8(5) yes . . .
Ir(1) C(1) C(2) 127.8(4) yes . . .
Ir(1) C(1) C(6) 114.8(3) yes . . .
C(2) C(1) C(6) 117.4(5) yes . . .
C(1) C(2) C(3) 120.7(5) yes . . .
F(1) C(3) C(2) 119.9(5) yes . . .
F(1) C(3) C(4) 116.3(6) yes . . .
C(2) C(3) C(4) 123.7(5) yes . . .
C(3) C(4) C(5) 115.4(5) yes . . .
C(3) C(4) C(7) 123.4(5) yes . . .
C(5) C(4) C(7) 121.2(5) yes . . .
F(2) C(5) C(4) 115.1(5) yes . . .
F(2) C(5) C(6) 120.9(5) yes . . .
C(4) C(5) C(6) 123.9(5) yes . . .
C(1) C(6) C(5) 118.9(4) yes . . .
C(1) C(6) C(14) 116.7(4) yes . . .
C(5) C(6) C(14) 124.5(4) yes . . .
O(1) C(7) C(4) 118.6(7) yes . . .
O(1) C(7) C(8) 121.7(7) yes . . .
C(4) C(7) C(8) 119.6(6) yes . . .
C(7) C(8) C(9) 122.3(7) yes . . .
C(7) C(8) C(13) 118.4(6) yes . . .
C(9) C(8) C(13) 119.3(7) yes . . .
C(8) C(9) C(10) 120.2(9) yes . . .
C(9) C(10) C(11) 120.4(10) yes . . .
C(10) C(11) C(12) 120.9(10) yes . . .
C(11) C(12) C(13) 119.8(9) yes . . .
C(8) C(13) C(12) 119.3(7) yes . . .
N(1) C(14) C(6) 114.0(4) yes . . .
N(1) C(14) C(15) 119.1(5) yes . . .
C(6) C(14) C(15) 127.0(5) yes . . .
C(14) C(15) C(16) 120.4(6) yes . . .
C(15) C(16) C(17) 119.4(6) yes . . .
C(16) C(17) C(18) 118.6(6) yes . . .
N(1) C(18) C(17) 122.2(6) yes . . .
Ir(1) C(19) C(20) 126.8(4) yes . . .
Ir(1) C(19) C(24) 115.2(3) yes . . .
C(20) C(19) C(24) 117.9(5) yes . . .
C(19) C(20) C(21) 119.8(5) yes . . .
F(3) C(21) C(20) 118.9(5) yes . . .
F(3) C(21) C(22) 116.5(5) yes . . .
C(20) C(21) C(22) 124.6(5) yes . . .
C(21) C(22) C(23) 114.6(5) yes . . .
C(21) C(22) C(25) 122.7(5) yes . . .
C(23) C(22) C(25) 122.4(5) yes . . .
F(4) C(23) C(22) 115.3(4) yes . . .
F(4) C(23) C(24) 120.3(5) yes . . .
C(22) C(23) C(24) 124.3(5) yes . . .
C(19) C(24) C(23) 118.6(5) yes . . .
C(19) C(24) C(32) 115.9(4) yes . . .
C(23) C(24) C(32) 125.4(5) yes . . .
O(2) C(25) C(22) 118.6(6) yes . . .
O(2) C(25) C(26) 121.3(5) yes . . .
C(22) C(25) C(26) 120.1(5) yes . . .
C(25) C(26) C(27) 122.5(6) yes . . .
C(25) C(26) C(31) 117.5(6) yes . . .
C(27) C(26) C(31) 120.0(6) yes . . .
C(26) C(27) C(28) 120.1(7) yes . . .
C(27) C(28) C(29) 119.9(8) yes . . .
C(28) C(29) C(30) 120.5(9) yes . . .
C(29) C(30) C(31) 120.6(9) yes . . .
C(26) C(31) C(30) 119.0(7) yes . . .
N(2) C(32) C(24) 114.0(5) yes . . .
N(2) C(32) C(33) 118.9(5) yes . . .
C(24) C(32) C(33) 127.1(5) yes . . .
C(32) C(33) C(34) 120.9(6) yes . . .
C(33) C(34) C(35) 119.5(7) yes . . .
C(34) C(35) C(36) 117.9(7) yes . . .
N(2) C(36) C(35) 123.5(6) yes . . .
Ir(1) C(37) C(38) 125.0(4) yes . . .
Ir(1) C(37) C(42) 116.0(4) yes . . .
C(38) C(37) C(42) 119.1(4) yes . . .
C(37) C(38) C(39) 118.2(6) yes . . .
F(5) C(39) C(38) 117.6(6) yes . . .
F(5) C(39) C(40) 117.3(5) yes . . .
C(38) C(39) C(40) 125.0(7) yes . . .
C(39) C(40) C(41) 114.4(5) yes . . .
C(39) C(40) C(43) 120.2(7) yes . . .
C(41) C(40) C(43) 125.0(6) yes . . .
F(6) C(41) C(40) 114.8(5) yes . . .
F(6) C(41) C(42) 120.7(6) yes . . .
C(40) C(41) C(42) 124.4(6) yes . . .
C(37) C(42) C(41) 118.8(5) yes . . .
C(37) C(42) C(50) 116.0(4) yes . . .
C(41) C(42) C(50) 125.1(5) yes . . .
O(3) C(43) C(40) 119.0(7) yes . . .
O(3) C(43) C(44) 122.3(7) yes . . .
C(40) C(43) C(44) 118.7(7) yes . . .
C(43) C(44) C(45) 121.7(6) yes . . .
C(43) C(44) C(49) 118.9(8) yes . . .
C(45) C(44) C(49) 119.3(8) yes . . .
C(44) C(45) C(46) 120.9(8) yes . . .
C(45) C(46) C(47) 119.5(11) yes . . .
C(46) C(47) C(48) 120.7(10) yes . . .
C(47) C(48) C(49) 119.9(11) yes . . .
C(44) C(49) C(48) 119.7(11) yes . . .
N(3) C(50) C(42) 113.6(4) yes . . .
N(3) C(50) C(51) 120.0(5) yes . . .
C(42) C(50) C(51) 126.3(5) yes . . .
C(50) C(51) C(52) 119.9(7) yes . . .
C(51) C(52) C(53) 120.3(7) yes . . .
C(52) C(53) C(54) 118.1(7) yes . . .
N(3) C(54) C(53) 122.0(6) yes . . .
C(1) C(2) H(1) 119.6 no . . .
C(3) C(2) H(1) 119.7 no . . .
C(8) C(9) H(2) 119.4 no . . .
C(10) C(9) H(2) 120.4 no . . .
C(9) C(10) H(3) 119.5 no . . .
C(11) C(10) H(3) 120.1 no . . .
C(10) C(11) H(4) 119.5 no . . .
C(12) C(11) H(4) 119.6 no . . .
C(11) C(12) H(5) 120.3 no . . .
C(13) C(12) H(5) 119.8 no . . .
C(8) C(13) H(6) 119.8 no . . .
C(12) C(13) H(6) 121.0 no . . .
C(14) C(15) H(7) 119.6 no . . .
C(16) C(15) H(7) 120.0 no . . .
C(15) C(16) H(8) 120.4 no . . .
C(17) C(16) H(8) 120.2 no . . .
C(16) C(17) H(9) 120.7 no . . .
C(18) C(17) H(9) 120.8 no . . .
N(1) C(18) H(10) 118.7 no . . .
C(17) C(18) H(10) 119.1 no . . .
C(19) C(20) H(11) 120.1 no . . .
C(21) C(20) H(11) 120.1 no . . .
C(26) C(27) H(12) 120.0 no . . .
C(28) C(27) H(12) 120.0 no . . .
C(27) C(28) H(13) 120.7 no . . .
C(29) C(28) H(13) 119.4 no . . .
C(28) C(29) H(14) 120.0 no . . .
C(30) C(29) H(14) 119.6 no . . .
C(29) C(30) H(15) 119.8 no . . .
C(31) C(30) H(15) 119.7 no . . .
C(26) C(31) H(16) 120.0 no . . .
C(30) C(31) H(16) 121.0 no . . .
C(32) C(33) H(17) 119.5 no . . .
C(34) C(33) H(17) 119.5 no . . .
C(33) C(34) H(18) 120.3 no . . .
C(35) C(34) H(18) 120.2 no . . .
C(34) C(35) H(19) 120.9 no . . .
C(36) C(35) H(19) 121.2 no . . .
N(2) C(36) H(20) 118.1 no . . .
C(35) C(36) H(20) 118.3 no . . .
C(37) C(38) H(21) 120.9 no . . .
C(39) C(38) H(21) 120.8 no . . .
C(44) C(45) H(22) 119.6 no . . .
C(46) C(45) H(22) 119.5 no . . .
C(45) C(46) H(23) 120.2 no . . .
C(47) C(46) H(23) 120.3 no . . .
C(46) C(47) H(24) 119.5 no . . .
C(48) C(47) H(24) 119.8 no . . .
C(47) C(48) H(25) 119.1 no . . .
C(49) C(48) H(25) 120.9 no . . .
C(44) C(49) H(26) 120.2 no . . .
C(48) C(49) H(26) 120.1 no . . .
C(50) C(51) H(27) 120.1 no . . .
C(52) C(51) H(27) 120.1 no . . .
C(51) C(52) H(28) 119.7 no . . .
C(53) C(52) H(28) 120.0 no . . .
C(52) C(53) H(29) 120.7 no . . .
C(54) C(53) H(29) 121.3 no . . .
N(3) C(54) H(30) 119.0 no . . .
C(53) C(54) H(30) 119.1 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
N(1) Ir(1) N(2) C(32) -89.5(3) ? . . . .
N(1) Ir(1) N(2) C(36) 88.0(4) ? . . . .
N(2) Ir(1) N(1) C(14) 177.4(3) ? . . . .
N(2) Ir(1) N(1) C(18) -6.4(4) ? . . . .
N(1) Ir(1) N(3) C(50) 171.1(4) ? . . . .
N(1) Ir(1) N(3) C(54) -8.3(5) ? . . . .
N(3) Ir(1) N(1) C(14) -87.4(3) ? . . . .
N(3) Ir(1) N(1) C(18) 88.8(4) ? . . . .
N(1) Ir(1) C(1) C(2) 179.6(5) ? . . . .
N(1) Ir(1) C(1) C(6) -0.6(3) ? . . . .
C(1) Ir(1) N(1) C(14) 2.1(3) ? . . . .
C(1) Ir(1) N(1) C(18) 178.3(4) ? . . . .
N(1) Ir(1) C(19) C(20) -92.1(4) ? . . . .
N(1) Ir(1) C(19) C(24) 91.5(3) ? . . . .
C(19) Ir(1) N(1) C(14) 97.8(3) ? . . . .
C(19) Ir(1) N(1) C(18) -86.0(4) ? . . . .
N(1) Ir(1) C(37) C(38) 138.0(12) ? . . . .
N(1) Ir(1) C(37) C(42) -40.4(16) ? . . . .
C(37) Ir(1) N(1) C(14) -45.5(15) ? . . . .
C(37) Ir(1) N(1) C(18) 130.7(13) ? . . . .
N(2) Ir(1) N(3) C(50) -94.4(4) ? . . . .
N(2) Ir(1) N(3) C(54) 86.1(5) ? . . . .
N(3) Ir(1) N(2) C(32) 174.6(3) ? . . . .
N(3) Ir(1) N(2) C(36) -7.9(4) ? . . . .
N(2) Ir(1) C(1) C(2) 143.5(12) ? . . . .
N(2) Ir(1) C(1) C(6) -36.7(16) ? . . . .
C(1) Ir(1) N(2) C(32) -54.0(15) ? . . . .
C(1) Ir(1) N(2) C(36) 123.5(13) ? . . . .
N(2) Ir(1) C(19) C(20) 174.4(4) ? . . . .
N(2) Ir(1) C(19) C(24) -2.0(3) ? . . . .
C(19) Ir(1) N(2) C(32) 2.5(3) ? . . . .
C(19) Ir(1) N(2) C(36) -180.0(4) ? . . . .
N(2) Ir(1) C(37) C(38) -84.8(5) ? . . . .
N(2) Ir(1) C(37) C(42) 96.8(4) ? . . . .
C(37) Ir(1) N(2) C(32) 96.3(3) ? . . . .
C(37) Ir(1) N(2) C(36) -86.2(4) ? . . . .
N(3) Ir(1) C(1) C(2) -84.9(4) ? . . . .
N(3) Ir(1) C(1) C(6) 94.9(3) ? . . . .
C(1) Ir(1) N(3) C(50) 91.6(4) ? . . . .
C(1) Ir(1) N(3) C(54) -87.9(5) ? . . . .
N(3) Ir(1) C(19) C(20) 120.3(11) ? . . . .
N(3) Ir(1) C(19) C(24) -56.1(13) ? . . . .
C(19) Ir(1) N(3) C(50) -41.4(13) ? . . . .
C(19) Ir(1) N(3) C(54) 139.2(11) ? . . . .
N(3) Ir(1) C(37) C(38) -179.2(5) ? . . . .
N(3) Ir(1) C(37) C(42) 2.4(4) ? . . . .
C(37) Ir(1) N(3) C(50) -3.1(4) ? . . . .
C(37) Ir(1) N(3) C(54) 177.5(5) ? . . . .
C(1) Ir(1) C(19) C(20) -12.3(4) ? . . . .
C(1) Ir(1) C(19) C(24) 171.3(3) ? . . . .
C(19) Ir(1) C(1) C(2) 88.0(5) ? . . . .
C(19) Ir(1) C(1) C(6) -92.2(4) ? . . . .
C(1) Ir(1) C(37) C(38) 91.3(5) ? . . . .
C(1) Ir(1) C(37) C(42) -87.2(4) ? . . . .
C(37) Ir(1) C(1) C(2) -6.7(5) ? . . . .
C(37) Ir(1) C(1) C(6) 173.1(4) ? . . . .
C(19) Ir(1) C(37) C(38) -5.2(5) ? . . . .
C(19) Ir(1) C(37) C(42) 176.3(4) ? . . . .
C(37) Ir(1) C(19) C(20) 82.8(4) ? . . . .
C(37) Ir(1) C(19) C(24) -93.5(4) ? . . . .
Ir(1) N(1) C(14) C(6) -3.1(5) ? . . . .
Ir(1) N(1) C(14) C(15) 175.3(4) ? . . . .
Ir(1) N(1) C(18) C(17) -175.3(4) ? . . . .
C(14) N(1) C(18) C(17) 0.7(8) ? . . . .
C(18) N(1) C(14) C(6) -179.5(4) ? . . . .
C(18) N(1) C(14) C(15) -1.0(7) ? . . . .
Ir(1) N(2) C(32) C(24) -2.4(5) ? . . . .
Ir(1) N(2) C(32) C(33) 176.3(4) ? . . . .
Ir(1) N(2) C(36) C(35) -175.6(5) ? . . . .
C(32) N(2) C(36) C(35) 1.9(8) ? . . . .
C(36) N(2) C(32) C(24) 179.9(4) ? . . . .
C(36) N(2) C(32) C(33) -1.4(7) ? . . . .
Ir(1) N(3) C(50) C(42) 3.1(7) ? . . . .
Ir(1) N(3) C(50) C(51) 179.5(5) ? . . . .
Ir(1) N(3) C(54) C(53) -178.8(6) ? . . . .
C(50) N(3) C(54) C(53) 1.7(11) ? . . . .
C(54) N(3) C(50) C(42) -177.4(5) ? . . . .
C(54) N(3) C(50) C(51) -1.0(9) ? . . . .
Ir(1) C(1) C(2) C(3) 178.8(4) ? . . . .
Ir(1) C(1) C(6) C(5) -179.6(4) ? . . . .
Ir(1) C(1) C(6) C(14) -0.8(6) ? . . . .
C(2) C(1) C(6) C(5) 0.2(6) ? . . . .
C(2) C(1) C(6) C(14) 179.0(4) ? . . . .
C(6) C(1) C(2) C(3) -1.0(8) ? . . . .
C(1) C(2) C(3) F(1) -178.3(5) ? . . . .
C(1) C(2) C(3) C(4) -0.1(7) ? . . . .
F(1) C(3) C(4) C(5) -179.8(4) ? . . . .
F(1) C(3) C(4) C(7) 2.5(8) ? . . . .
C(2) C(3) C(4) C(5) 1.9(9) ? . . . .
C(2) C(3) C(4) C(7) -175.7(5) ? . . . .
C(3) C(4) C(5) F(2) 177.6(5) ? . . . .
C(3) C(4) C(5) C(6) -2.8(9) ? . . . .
C(3) C(4) C(7) O(1) 90.8(8) ? . . . .
C(3) C(4) C(7) C(8) -89.8(7) ? . . . .
C(5) C(4) C(7) O(1) -86.7(8) ? . . . .
C(5) C(4) C(7) C(8) 92.7(7) ? . . . .
C(7) C(4) C(5) F(2) -4.7(8) ? . . . .
C(7) C(4) C(5) C(6) 174.9(5) ? . . . .
F(2) C(5) C(6) C(1) -178.6(5) ? . . . .
F(2) C(5) C(6) C(14) 2.7(8) ? . . . .
C(4) C(5) C(6) C(1) 1.8(8) ? . . . .
C(4) C(5) C(6) C(14) -176.9(5) ? . . . .
C(1) C(6) C(14) N(1) 2.6(6) ? . . . .
C(1) C(6) C(14) C(15) -175.7(5) ? . . . .
C(5) C(6) C(14) N(1) -178.7(5) ? . . . .
C(5) C(6) C(14) C(15) 3.0(9) ? . . . .
O(1) C(7) C(8) C(9) -176.6(7) ? . . . .
O(1) C(7) C(8) C(13) 1.4(10) ? . . . .
C(4) C(7) C(8) C(9) 4.0(9) ? . . . .
C(4) C(7) C(8) C(13) -178.0(5) ? . . . .
C(7) C(8) C(9) C(10) 178.3(7) ? . . . .
C(7) C(8) C(13) C(12) -179.2(6) ? . . . .
C(9) C(8) C(13) C(12) -1.1(10) ? . . . .
C(13) C(8) C(9) C(10) 0.3(9) ? . . . .
C(8) C(9) C(10) C(11) -0.2(10) ? . . . .
C(9) C(10) C(11) C(12) 0.9(15) ? . . . .
C(10) C(11) C(12) C(13) -1.8(14) ? . . . .
C(11) C(12) C(13) C(8) 1.8(12) ? . . . .
N(1) C(14) C(15) C(16) 0.6(9) ? . . . .
C(6) C(14) C(15) C(16) 178.9(6) ? . . . .
C(14) C(15) C(16) C(17) 0.1(8) ? . . . .
C(15) C(16) C(17) C(18) -0.4(8) ? . . . .
C(16) C(17) C(18) N(1) 0.0(9) ? . . . .
Ir(1) C(19) C(20) C(21) -173.3(4) ? . . . .
Ir(1) C(19) C(24) C(23) 177.7(3) ? . . . .
Ir(1) C(19) C(24) C(32) 1.3(5) ? . . . .
C(20) C(19) C(24) C(23) 1.0(7) ? . . . .
C(20) C(19) C(24) C(32) -175.4(4) ? . . . .
C(24) C(19) C(20) C(21) 3.0(7) ? . . . .
C(19) C(20) C(21) F(3) 176.8(4) ? . . . .
C(19) C(20) C(21) C(22) -4.4(8) ? . . . .
F(3) C(21) C(22) C(23) -179.7(4) ? . . . .
F(3) C(21) C(22) C(25) -5.9(8) ? . . . .
C(20) C(21) C(22) C(23) 1.5(8) ? . . . .
C(20) C(21) C(22) C(25) 175.3(5) ? . . . .
C(21) C(22) C(23) F(4) 179.7(4) ? . . . .
C(21) C(22) C(23) C(24) 2.9(8) ? . . . .
C(21) C(22) C(25) O(2) -55.7(9) ? . . . .
C(21) C(22) C(25) C(26) 122.6(7) ? . . . .
C(23) C(22) C(25) O(2) 117.7(7) ? . . . .
C(23) C(22) C(25) C(26) -64.1(8) ? . . . .
C(25) C(22) C(23) F(4) 5.8(7) ? . . . .
C(25) C(22) C(23) C(24) -171.0(5) ? . . . .
F(4) C(23) C(24) C(19) 179.3(4) ? . . . .
F(4) C(23) C(24) C(32) -4.8(8) ? . . . .
C(22) C(23) C(24) C(19) -4.1(8) ? . . . .
C(22) C(23) C(24) C(32) 171.9(5) ? . . . .
C(19) C(24) C(32) N(2) 0.8(6) ? . . . .
C(19) C(24) C(32) C(33) -177.8(5) ? . . . .
C(23) C(24) C(32) N(2) -175.3(4) ? . . . .
C(23) C(24) C(32) C(33) 6.1(9) ? . . . .
O(2) C(25) C(26) C(27) 163.1(7) ? . . . .
O(2) C(25) C(26) C(31) -14.5(11) ? . . . .
C(22) C(25) C(26) C(27) -15.1(11) ? . . . .
C(22) C(25) C(26) C(31) 167.4(7) ? . . . .
C(25) C(26) C(27) C(28) -176.3(8) ? . . . .
C(25) C(26) C(31) C(30) 176.4(8) ? . . . .
C(27) C(26) C(31) C(30) -1.2(13) ? . . . .
C(31) C(26) C(27) C(28) 1.1(13) ? . . . .
C(26) C(27) C(28) C(29) -1.1(15) ? . . . .
C(27) C(28) C(29) C(30) 1.0(18) ? . . . .
C(28) C(29) C(30) C(31) -1.1(19) ? . . . .
C(29) C(30) C(31) C(26) 1.1(16) ? . . . .
N(2) C(32) C(33) C(34) 0.5(8) ? . . . .
C(24) C(32) C(33) C(34) 179.0(6) ? . . . .
C(32) C(33) C(34) C(35) 0.1(8) ? . . . .
C(33) C(34) C(35) C(36) 0.3(8) ? . . . .
C(34) C(35) C(36) N(2) -1.3(10) ? . . . .
Ir(1) C(37) C(38) C(39) -178.5(5) ? . . . .
Ir(1) C(37) C(42) C(41) 179.1(4) ? . . . .
Ir(1) C(37) C(42) C(50) -1.5(7) ? . . . .
C(38) C(37) C(42) C(41) 0.6(9) ? . . . .
C(38) C(37) C(42) C(50) 179.9(4) ? . . . .
C(42) C(37) C(38) C(39) -0.1(8) ? . . . .
C(37) C(38) C(39) F(5) -179.0(6) ? . . . .
C(37) C(38) C(39) C(40) -1.0(11) ? . . . .
F(5) C(39) C(40) C(41) 179.4(6) ? . . . .
F(5) C(39) C(40) C(43) -6.6(10) ? . . . .
C(38) C(39) C(40) C(41) 1.3(11) ? . . . .
C(38) C(39) C(40) C(43) 175.3(7) ? . . . .
C(39) C(40) C(41) F(6) 177.0(6) ? . . . .
C(39) C(40) C(41) C(42) -0.8(10) ? . . . .
C(39) C(40) C(43) O(3) -64.6(12) ? . . . .
C(39) C(40) C(43) C(44) 115.4(9) ? . . . .
C(41) C(40) C(43) O(3) 108.7(11) ? . . . .
C(41) C(40) C(43) C(44) -71.4(10) ? . . . .
C(43) C(40) C(41) F(6) 3.4(10) ? . . . .
C(43) C(40) C(41) C(42) -174.4(7) ? . . . .
F(6) C(41) C(42) C(37) -177.8(6) ? . . . .
F(6) C(41) C(42) C(50) 2.9(10) ? . . . .
C(40) C(41) C(42) C(37) -0.1(8) ? . . . .
C(40) C(41) C(42) C(50) -179.4(6) ? . . . .
C(37) C(42) C(50) N(3) -1.1(8) ? . . . .
C(37) C(42) C(50) C(51) -177.3(6) ? . . . .
C(41) C(42) C(50) N(3) 178.2(6) ? . . . .
C(41) C(42) C(50) C(51) 2.0(11) ? . . . .
O(3) C(43) C(44) C(45) 168.7(10) ? . . . .
O(3) C(43) C(44) C(49) -8.0(15) ? . . . .
C(40) C(43) C(44) C(45) -11.3(13) ? . . . .
C(40) C(43) C(44) C(49) 172.0(9) ? . . . .
C(43) C(44) C(45) C(46) -175.8(10) ? . . . .
C(43) C(44) C(49) C(48) 176.8(11) ? . . . .
C(45) C(44) C(49) C(48) 0.1(16) ? . . . .
C(49) C(44) C(45) C(46) 0.8(15) ? . . . .
C(44) C(45) C(46) C(47) 0.3(13) ? . . . .
C(45) C(46) C(47) C(48) -2(2) ? . . . .
C(46) C(47) C(48) C(49) 3(2) ? . . . .
C(47) C(48) C(49) C(44) -2(2) ? . . . .
N(3) C(50) C(51) C(52) 0.2(8) ? . . . .
C(42) C(50) C(51) C(52) 176.2(8) ? . . . .
C(50) C(51) C(52) C(53) -0.2(11) ? . . . .
C(51) C(52) C(53) C(54) 0.9(15) ? . . . .
C(52) C(53) C(54) N(3) -1.7(13) ? . . . .

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
F(1) C(17) 3.511(8) ? . 4_555
F(1) C(18) 3.130(7) ? . 4_555
F(1) C(24) 3.695(6) ? . 4_555
F(1) C(30) 3.614(11) ? . 4_565
F(1) C(31) 3.272(9) ? . 4_565
F(1) C(32) 3.268(6) ? . 4_555
F(1) C(33) 3.150(8) ? . 4_555
F(1) C(34) 3.631(9) ? . 4_555
F(2) F(2) 3.634(6) ? . 3_655
F(2) C(10) 3.651(12) ? . 3_665
F(2) C(28) 3.755(10) ? . 2_545
F(2) C(28) 3.446(10) ? . 4_555
F(3) C(12) 3.309(9) ? . 3_665
F(3) C(13) 3.731(8) ? . 3_665
F(3) C(17) 3.559(7) ? . 1_565
F(3) C(29) 3.595(12) ? . 4_565
F(3) C(30) 3.732(12) ? . 4_565
F(3) C(53) 3.710(9) ? . 1_565
F(3) C(54) 3.542(7) ? . 1_565
F(4) C(48) 3.469(13) ? . 3_666
F(4) C(51) 3.728(10) ? . 4_455
F(5) C(45) 3.738(11) ? . 3_666
F(5) C(46) 3.234(14) ? . 3_666
F(5) C(47) 3.771(17) ? . 3_666
F(5) C(52) 3.355(10) ? . 1_565
F(5) C(53) 3.779(10) ? . 1_565
F(6) O(5) 3.346(14) ? . 2_646
O(1) C(11) 3.513(14) ? . 2_645
O(1) C(12) 3.215(13) ? . 2_645
O(1) C(16) 3.463(10) ? . 3_655
O(1) C(27) 3.649(11) ? . 4_555
O(2) C(17) 3.393(9) ? . 1_565
O(2) C(18) 3.106(8) ? . 1_565
O(2) C(35) 3.514(9) ? . 1_565
O(2) C(36) 3.323(8) ? . 1_565
O(2) C(47) 3.449(12) ? . 3_666
O(3) C(34) 3.314(12) ? . 4_555
O(3) C(35) 3.561(12) ? . 4_555
O(4) O(5) 2.826(12) ? . 4_455
O(4) N(2) 3.700(7) ? . .
O(4) C(32) 3.715(7) ? . .
O(4) C(36) 3.792(8) ? . .
O(4) C(37) 3.684(8) ? . .
O(4) C(38) 3.386(10) ? . .
O(4) C(39) 3.480(10) ? . .
O(4) C(49) 3.638(15) ? . 3_666
O(5) F(6) 3.346(14) ? . 2_656
O(5) O(4) 2.826(12) ? . 4_555
O(5) C(51) 3.743(14) ? . 2_656
N(2) O(4) 3.700(7) ? . .
C(2) C(33) 3.656(8) ? . 4_555
C(3) C(30) 3.776(12) ? . 4_565
C(3) C(33) 3.728(8) ? . 4_555
C(5) C(28) 3.528(11) ? . 4_555
C(6) C(28) 3.799(11) ? . 4_555
C(8) C(17) 3.562(8) ? . 4_555
C(9) C(30) 3.622(15) ? . 4_565
C(10) F(2) 3.651(12) ? . 3_665
C(10) C(29) 3.730(18) ? . 4_565
C(11) O(1) 3.513(14) ? . 2_655
C(11) C(20) 3.610(10) ? . 3_665
C(12) F(3) 3.309(9) ? . 3_665
C(12) O(1) 3.215(13) ? . 2_655
C(12) C(16) 3.495(10) ? . 4_555
C(12) C(20) 3.681(9) ? . 3_665
C(12) C(21) 3.433(9) ? . 3_665
C(13) F(3) 3.731(8) ? . 3_665
C(13) C(16) 3.777(11) ? . 3_655
C(13) C(16) 3.385(10) ? . 4_555
C(13) C(17) 3.567(9) ? . 4_555
C(16) O(1) 3.463(10) ? . 3_655
C(16) C(12) 3.495(10) ? . 4_455
C(16) C(13) 3.777(11) ? . 3_655
C(16) C(13) 3.385(10) ? . 4_455
C(17) F(1) 3.511(8) ? . 4_455
C(17) F(3) 3.559(7) ? . 1_545
C(17) O(2) 3.393(9) ? . 1_545
C(17) C(8) 3.562(8) ? . 4_455
C(17) C(13) 3.567(9) ? . 4_455
C(17) C(25) 3.737(9) ? . 1_545
C(18) F(1) 3.130(7) ? . 4_455
C(18) O(2) 3.106(8) ? . 1_545
C(20) C(11) 3.610(10) ? . 3_665
C(20) C(12) 3.681(9) ? . 3_665
C(21) C(12) 3.433(9) ? . 3_665
C(23) C(48) 3.751(13) ? . 3_666
C(24) F(1) 3.695(6) ? . 4_455
C(25) C(17) 3.737(9) ? . 1_565
C(27) O(1) 3.649(11) ? . 4_455
C(28) F(2) 3.755(10) ? . 2_555
C(28) F(2) 3.446(10) ? . 4_455
C(28) C(5) 3.528(11) ? . 4_455
C(28) C(6) 3.799(11) ? . 4_455
C(29) F(3) 3.595(12) ? . 4_465
C(29) C(10) 3.730(18) ? . 4_465
C(30) F(1) 3.614(11) ? . 4_465
C(30) F(3) 3.732(12) ? . 4_465
C(30) C(3) 3.776(12) ? . 4_465
C(30) C(9) 3.622(15) ? . 4_465
C(30) C(53) 3.550(16) ? . 4_455
C(31) F(1) 3.272(9) ? . 4_465
C(31) C(53) 3.674(14) ? . 4_455
C(32) F(1) 3.268(6) ? . 4_455
C(32) O(4) 3.715(7) ? . .
C(33) F(1) 3.150(8) ? . 4_455
C(33) C(2) 3.656(8) ? . 4_455
C(33) C(3) 3.728(8) ? . 4_455
C(34) F(1) 3.631(9) ? . 4_455
C(34) O(3) 3.314(12) ? . 4_455
C(34) C(40) 3.612(11) ? . 4_455
C(34) C(41) 3.685(11) ? . 4_455
C(35) O(2) 3.514(9) ? . 1_545
C(35) O(3) 3.561(12) ? . 4_455
C(35) C(47) 3.687(15) ? . 3_656
C(36) O(2) 3.323(8) ? . 1_545
C(36) O(4) 3.792(8) ? . .
C(37) O(4) 3.684(8) ? . .
C(38) O(4) 3.386(10) ? . .
C(39) O(4) 3.480(10) ? . .
C(40) C(34) 3.612(11) ? . 4_555
C(41) C(34) 3.685(11) ? . 4_555
C(45) F(5) 3.738(11) ? . 3_666
C(46) F(5) 3.234(14) ? . 3_666
C(47) F(5) 3.771(17) ? . 3_666
C(47) O(2) 3.449(12) ? . 3_666
C(47) C(35) 3.687(15) ? . 3_656
C(48) F(4) 3.469(13) ? . 3_666
C(48) C(23) 3.751(13) ? . 3_666
C(49) O(4) 3.638(15) ? . 3_666
C(51) F(4) 3.728(10) ? . 4_555
C(51) O(5) 3.743(14) ? . 2_646
C(52) F(5) 3.355(10) ? . 1_545
C(53) F(3) 3.710(9) ? . 1_545
C(53) F(5) 3.779(10) ? . 1_545
C(53) C(30) 3.550(16) ? . 4_555
C(53) C(31) 3.674(14) ? . 4_555
C(54) F(3) 3.542(7) ? . 1_545
F(1) H(9) 3.279 ? . 4_555
F(1) H(10) 2.540 ? . 4_555
F(1) H(15) 3.334 ? . 4_565
F(1) H(16) 2.685 ? . 4_565
F(1) H(17) 3.273 ? . 4_555
F(2) H(3) 2.767 ? . 3_665
F(2) H(7) 3.123 ? . 3_655
F(2) H(13) 3.154 ? . 2_545
F(2) H(13) 2.543 ? . 4_555
F(2) H(14) 3.488 ? . 2_545
F(3) H(5) 3.069 ? . 3_665
F(3) H(9) 3.657 ? . 1_565
F(3) H(14) 3.046 ? . 4_565
F(3) H(15) 3.312 ? . 4_565
F(3) H(29) 3.178 ? . 1_565
F(3) H(30) 2.806 ? . 1_565
F(4) H(25) 2.603 ? . 3_666
F(5) H(18) 3.708 ? . 4_555
F(5) H(23) 2.990 ? . 3_666
F(5) H(28) 2.774 ? . 1_565
F(5) H(29) 3.582 ? . 1_565
F(6) H(17) 3.519 ? . 4_555
F(6) H(18) 3.371 ? . 4_555
F(6) H(26) 2.992 ? . 2_646
O(1) H(4) 3.230 ? . 2_645
O(1) H(5) 2.669 ? . 2_645
O(1) H(7) 3.711 ? . 3_655
O(1) H(8) 2.563 ? . 3_655
O(1) H(12) 2.805 ? . 4_555
O(1) H(13) 3.635 ? . 4_555
O(2) H(9) 3.184 ? . 1_565
O(2) H(10) 2.617 ? . 1_565
O(2) H(19) 3.481 ? . 1_565
O(2) H(20) 3.149 ? . 1_565
O(2) H(24) 2.659 ? . 3_666
O(2) H(25) 3.446 ? . 3_666
O(2) H(30) 3.340 ? . 1_565
O(3) H(18) 2.661 ? . 4_555
O(3) H(19) 3.172 ? . 4_555
O(4) H(21) 3.612 ? . .
O(4) H(22) 3.107 ? . .
O(4) H(26) 3.786 ? . 3_666
O(5) H(22) 3.739 ? . 2_656
O(5) H(22) 3.362 ? . 4_555
O(5) H(23) 3.466 ? . 4_555
O(5) H(27) 3.153 ? . 2_656
N(1) H(4) 3.487 ? . 3_665
C(2) H(15) 3.244 ? . 4_565
C(2) H(16) 3.757 ? . 4_565
C(2) H(17) 3.223 ? . 4_555
C(3) H(15) 3.191 ? . 4_565
C(3) H(16) 3.456 ? . 4_565
C(3) H(17) 3.498 ? . 4_555
C(4) H(12) 3.473 ? . 4_555
C(4) H(13) 3.523 ? . 4_555
C(5) H(3) 3.197 ? . 3_665
C(5) H(4) 3.710 ? . 3_665
C(5) H(12) 3.679 ? . 4_555
C(5) H(13) 2.839 ? . 4_555
C(6) H(3) 3.685 ? . 3_665
C(6) H(4) 3.281 ? . 3_665
C(6) H(13) 3.287 ? . 4_555
C(7) H(8) 3.245 ? . 3_655
C(7) H(12) 3.542 ? . 4_555
C(8) H(8) 3.539 ? . 3_655
C(8) H(9) 3.261 ? . 4_555
C(9) H(2) 3.596 ? . 3_665
C(9) H(3) 3.438 ? . 3_665
C(9) H(9) 3.276 ? . 4_555
C(9) H(15) 3.599 ? . 4_565
C(10) H(2) 3.299 ? . 3_665
C(10) H(9) 3.531 ? . 4_555
C(10) H(14) 3.784 ? . 4_565
C(11) H(6) 3.517 ? . 2_655
C(11) H(8) 3.393 ? . 4_555
C(11) H(9) 3.749 ? . 4_555
C(11) H(11) 3.377 ? . 3_665
C(12) H(8) 2.924 ? . 4_555
C(12) H(9) 3.755 ? . 4_555
C(12) H(11) 3.684 ? . 3_665
C(12) H(12) 3.608 ? . 3_665
C(13) H(8) 3.110 ? . 3_655
C(13) H(8) 3.186 ? . 4_555
C(13) H(9) 3.499 ? . 4_555
C(14) H(4) 3.043 ? . 3_665
C(14) H(13) 3.509 ? . 4_555
C(15) H(4) 3.328 ? . 3_665
C(15) H(13) 3.346 ? . 4_555
C(15) H(14) 3.568 ? . 4_555
C(16) H(5) 3.656 ? . 4_455
C(16) H(6) 3.189 ? . 3_655
C(16) H(6) 3.453 ? . 4_455
C(17) H(6) 3.654 ? . 3_655
C(17) H(6) 3.791 ? . 4_455
C(19) H(4) 3.693 ? . 3_665
C(20) H(4) 3.235 ? . 3_665
C(20) H(5) 3.366 ? . 3_665
C(20) H(15) 3.345 ? . 4_565
C(20) H(29) 3.640 ? . 1_565
C(21) H(4) 3.739 ? . 3_665
C(21) H(5) 2.946 ? . 3_665
C(21) H(15) 3.790 ? . 4_565
C(21) H(24) 3.686 ? . 3_666
C(21) H(29) 3.518 ? . 1_565
C(21) H(30) 3.776 ? . 1_565
C(22) H(5) 3.276 ? . 3_665
C(22) H(24) 3.266 ? . 3_666
C(22) H(25) 3.460 ? . 3_666
C(23) H(24) 3.626 ? . 3_666
C(23) H(25) 3.084 ? . 3_666
C(25) H(9) 3.285 ? . 1_565
C(25) H(10) 3.527 ? . 1_565
C(25) H(24) 3.240 ? . 3_666
C(25) H(25) 3.411 ? . 3_666
C(26) H(9) 3.176 ? . 1_565
C(27) H(5) 3.371 ? . 3_665
C(28) H(3) 3.379 ? . 4_465
C(28) H(7) 3.720 ? . 2_555
C(28) H(7) 3.675 ? . 4_455
C(29) H(2) 3.306 ? . 4_465
C(29) H(3) 3.142 ? . 4_465
C(29) H(29) 3.626 ? . 4_455
C(29) H(30) 3.592 ? . 4_455
C(30) H(2) 3.005 ? . 4_465
C(30) H(3) 3.714 ? . 4_465
C(30) H(11) 3.431 ? . 4_465
C(30) H(29) 3.017 ? . 4_455
C(31) H(2) 3.742 ? . 4_465
C(31) H(9) 3.233 ? . 1_565
C(31) H(10) 3.688 ? . 1_565
C(31) H(29) 3.314 ? . 4_455
C(33) H(1) 3.153 ? . 4_455
C(34) H(1) 3.296 ? . 4_455
C(35) H(16) 3.753 ? . 1_545
C(35) H(24) 3.552 ? . 3_656
C(36) H(24) 3.439 ? . 3_656
C(38) H(18) 3.680 ? . 4_555
C(38) H(29) 3.777 ? . 1_565
C(39) H(18) 3.084 ? . 4_555
C(39) H(28) 3.665 ? . 1_565
C(40) H(18) 2.702 ? . 4_555
C(41) H(17) 3.443 ? . 4_555
C(41) H(18) 2.938 ? . 4_555
C(42) H(17) 3.448 ? . 4_555
C(42) H(18) 3.546 ? . 4_555
C(43) H(18) 3.022 ? . 4_555
C(46) H(19) 3.392 ? . 3_656
C(46) H(20) 3.360 ? . 3_656
C(47) H(19) 2.986 ? . 3_656
C(47) H(20) 3.217 ? . 3_656
C(47) H(21) 3.705 ? . 3_666
C(48) H(19) 3.287 ? . 3_656
C(48) H(27) 3.600 ? . 2_656
C(49) H(27) 3.382 ? . 2_656
C(50) H(17) 3.652 ? . 4_555
C(51) H(23) 3.516 ? . 3_656
C(51) H(25) 3.482 ? . 2_646
C(51) H(26) 3.542 ? . 2_646
C(52) H(23) 3.330 ? . 3_656
C(52) H(25) 3.617 ? . 2_646
C(53) H(15) 3.644 ? . 4_555
C(53) H(23) 3.585 ? . 3_656
C(53) H(24) 3.630 ? . 3_656
C(54) H(24) 3.746 ? . 3_656
H(1) C(33) 3.153 ? . 4_555
H(1) C(34) 3.296 ? . 4_555
H(1) H(15) 3.291 ? . 4_565
H(1) H(16) 3.429 ? . 4_565
H(1) H(17) 2.790 ? . 4_555
H(1) H(18) 3.057 ? . 4_555
H(2) C(9) 3.596 ? . 3_665
H(2) C(10) 3.299 ? . 3_665
H(2) C(29) 3.306 ? . 4_565
H(2) C(30) 3.005 ? . 4_565
H(2) C(31) 3.742 ? . 4_565
H(2) H(2) 3.534 ? . 3_665
H(2) H(3) 3.025 ? . 3_665
H(2) H(9) 3.637 ? . 4_555
H(2) H(14) 3.326 ? . 4_565
H(2) H(15) 2.808 ? . 4_565
H(3) F(2) 2.767 ? . 3_665
H(3) C(5) 3.197 ? . 3_665
H(3) C(6) 3.685 ? . 3_665
H(3) C(9) 3.438 ? . 3_665
H(3) C(28) 3.379 ? . 4_565
H(3) C(29) 3.142 ? . 4_565
H(3) C(30) 3.714 ? . 4_565
H(3) H(2) 3.025 ? . 3_665
H(3) H(7) 3.436 ? . 3_665
H(3) H(13) 3.483 ? . 4_565
H(3) H(14) 3.087 ? . 4_565
H(4) O(1) 3.230 ? . 2_655
H(4) N(1) 3.487 ? . 3_665
H(4) C(5) 3.710 ? . 3_665
H(4) C(6) 3.281 ? . 3_665
H(4) C(14) 3.043 ? . 3_665
H(4) C(15) 3.328 ? . 3_665
H(4) C(19) 3.693 ? . 3_665
H(4) C(20) 3.235 ? . 3_665
H(4) C(21) 3.739 ? . 3_665
H(4) H(6) 3.283 ? . 2_655
H(4) H(7) 3.559 ? . 3_665
H(4) H(8) 3.724 ? . 4_555
H(4) H(11) 3.067 ? . 3_665
H(5) F(3) 3.069 ? . 3_665
H(5) O(1) 2.669 ? . 2_655
H(5) C(16) 3.656 ? . 4_555
H(5) C(20) 3.366 ? . 3_665
H(5) C(21) 2.946 ? . 3_665
H(5) C(22) 3.276 ? . 3_665
H(5) C(27) 3.371 ? . 3_665
H(5) H(8) 2.987 ? . 4_555
H(5) H(11) 3.613 ? . 3_665
H(5) H(12) 2.678 ? . 3_665
H(6) C(11) 3.517 ? . 2_645
H(6) C(16) 3.189 ? . 3_655
H(6) C(16) 3.453 ? . 4_555
H(6) C(17) 3.654 ? . 3_655
H(6) C(17) 3.791 ? . 4_555
H(6) H(4) 3.283 ? . 2_645
H(6) H(8) 2.461 ? . 3_655
H(6) H(8) 3.388 ? . 4_555
H(6) H(9) 3.396 ? . 3_655
H(7) F(2) 3.123 ? . 3_655
H(7) O(1) 3.711 ? . 3_655
H(7) C(28) 3.720 ? . 2_545
H(7) C(28) 3.675 ? . 4_555
H(7) H(3) 3.436 ? . 3_665
H(7) H(4) 3.559 ? . 3_665
H(7) H(13) 3.049 ? . 2_545
H(7) H(13) 2.914 ? . 4_555
H(7) H(14) 3.490 ? . 4_555
H(8) O(1) 2.563 ? . 3_655
H(8) C(7) 3.245 ? . 3_655
H(8) C(8) 3.539 ? . 3_655
H(8) C(11) 3.393 ? . 4_455
H(8) C(12) 2.924 ? . 4_455
H(8) C(13) 3.110 ? . 3_655
H(8) C(13) 3.186 ? . 4_455
H(8) H(4) 3.724 ? . 4_455
H(8) H(5) 2.987 ? . 4_455
H(8) H(6) 2.461 ? . 3_655
H(8) H(6) 3.388 ? . 4_455
H(9) F(1) 3.279 ? . 4_455
H(9) F(3) 3.657 ? . 1_545
H(9) O(2) 3.184 ? . 1_545
H(9) C(8) 3.261 ? . 4_455
H(9) C(9) 3.276 ? . 4_455
H(9) C(10) 3.531 ? . 4_455
H(9) C(11) 3.749 ? . 4_455
H(9) C(12) 3.755 ? . 4_455
H(9) C(13) 3.499 ? . 4_455
H(9) C(25) 3.285 ? . 1_545
H(9) C(26) 3.176 ? . 1_545
H(9) C(31) 3.233 ? . 1_545
H(9) H(2) 3.637 ? . 4_455
H(9) H(6) 3.396 ? . 3_655
H(9) H(16) 3.314 ? . 1_545
H(10) F(1) 2.540 ? . 4_455
H(10) O(2) 2.617 ? . 1_545
H(10) C(25) 3.527 ? . 1_545
H(10) C(31) 3.688 ? . 1_545
H(10) H(16) 3.140 ? . 1_545
H(11) C(11) 3.377 ? . 3_665
H(11) C(12) 3.684 ? . 3_665
H(11) C(30) 3.431 ? . 4_565
H(11) H(4) 3.067 ? . 3_665
H(11) H(5) 3.613 ? . 3_665
H(11) H(15) 2.532 ? . 4_565
H(11) H(29) 3.490 ? . 1_565
H(12) O(1) 2.805 ? . 4_455
H(12) C(4) 3.473 ? . 4_455
H(12) C(5) 3.679 ? . 4_455
H(12) C(7) 3.542 ? . 4_455
H(12) C(12) 3.608 ? . 3_665
H(12) H(5) 2.678 ? . 3_665
H(13) F(2) 3.154 ? . 2_555
H(13) F(2) 2.543 ? . 4_455
H(13) O(1) 3.635 ? . 4_455
H(13) C(4) 3.523 ? . 4_455
H(13) C(5) 2.839 ? . 4_455
H(13) C(6) 3.287 ? . 4_455
H(13) C(14) 3.509 ? . 4_455
H(13) C(15) 3.346 ? . 4_455
H(13) H(3) 3.483 ? . 4_465
H(13) H(7) 3.049 ? . 2_555
H(13) H(7) 2.914 ? . 4_455
H(14) F(2) 3.488 ? . 2_555
H(14) F(3) 3.046 ? . 4_465
H(14) C(10) 3.784 ? . 4_465
H(14) C(15) 3.568 ? . 4_455
H(14) H(2) 3.326 ? . 4_465
H(14) H(3) 3.087 ? . 4_465
H(14) H(7) 3.490 ? . 4_455
H(14) H(30) 3.572 ? . 4_455
H(15) F(1) 3.334 ? . 4_465
H(15) F(3) 3.312 ? . 4_465
H(15) C(2) 3.244 ? . 4_465
H(15) C(3) 3.191 ? . 4_465
H(15) C(9) 3.599 ? . 4_465
H(15) C(20) 3.345 ? . 4_465
H(15) C(21) 3.790 ? . 4_465
H(15) C(53) 3.644 ? . 4_455
H(15) H(1) 3.291 ? . 4_465
H(15) H(2) 2.808 ? . 4_465
H(15) H(11) 2.532 ? . 4_465
H(15) H(29) 2.908 ? . 4_455
H(16) F(1) 2.685 ? . 4_465
H(16) C(2) 3.757 ? . 4_465
H(16) C(3) 3.456 ? . 4_465
H(16) C(35) 3.753 ? . 1_565
H(16) H(1) 3.429 ? . 4_465
H(16) H(9) 3.314 ? . 1_565
H(16) H(10) 3.140 ? . 1_565
H(16) H(29) 3.419 ? . 4_455
H(17) F(1) 3.273 ? . 4_455
H(17) F(6) 3.519 ? . 4_455
H(17) C(2) 3.223 ? . 4_455
H(17) C(3) 3.498 ? . 4_455
H(17) C(41) 3.443 ? . 4_455
H(17) C(42) 3.448 ? . 4_455
H(17) C(50) 3.652 ? . 4_455
H(17) H(1) 2.790 ? . 4_455
H(17) H(25) 3.608 ? . 3_666
H(18) F(5) 3.708 ? . 4_455
H(18) F(6) 3.371 ? . 4_455
H(18) O(3) 2.661 ? . 4_455
H(18) C(38) 3.680 ? . 4_455
H(18) C(39) 3.084 ? . 4_455
H(18) C(40) 2.702 ? . 4_455
H(18) C(41) 2.938 ? . 4_455
H(18) C(42) 3.546 ? . 4_455
H(18) C(43) 3.022 ? . 4_455
H(18) H(1) 3.057 ? . 4_455
H(19) O(2) 3.481 ? . 1_545
H(19) O(3) 3.172 ? . 4_455
H(19) C(46) 3.392 ? . 3_656
H(19) C(47) 2.986 ? . 3_656
H(19) C(48) 3.287 ? . 3_656
H(19) H(23) 3.678 ? . 3_656
H(19) H(24) 3.036 ? . 3_656
H(19) H(25) 3.492 ? . 3_656
H(20) O(2) 3.149 ? . 1_545
H(20) C(46) 3.360 ? . 3_656
H(20) C(47) 3.217 ? . 3_656
H(20) H(23) 3.050 ? . 3_656
H(20) H(24) 2.780 ? . 3_656
H(21) O(4) 3.612 ? . .
H(21) C(47) 3.705 ? . 3_666
H(21) H(24) 3.477 ? . 3_666
H(21) H(29) 3.190 ? . 1_565
H(22) O(4) 3.107 ? . .
H(22) O(5) 3.739 ? . 2_646
H(22) O(5) 3.362 ? . 4_455
H(23) F(5) 2.990 ? . 3_666
H(23) O(5) 3.466 ? . 4_455
H(23) C(51) 3.516 ? . 3_656
H(23) C(52) 3.330 ? . 3_656
H(23) C(53) 3.585 ? . 3_656
H(23) H(19) 3.678 ? . 3_656
H(23) H(20) 3.050 ? . 3_656
H(23) H(28) 3.533 ? . 3_656
H(24) O(2) 2.659 ? . 3_666
H(24) C(21) 3.686 ? . 3_666
H(24) C(22) 3.266 ? . 3_666
H(24) C(23) 3.626 ? . 3_666
H(24) C(25) 3.240 ? . 3_666
H(24) C(35) 3.552 ? . 3_656
H(24) C(36) 3.439 ? . 3_656
H(24) C(53) 3.630 ? . 3_656
H(24) C(54) 3.746 ? . 3_656
H(24) H(19) 3.036 ? . 3_656
H(24) H(20) 2.780 ? . 3_656
H(24) H(21) 3.477 ? . 3_666
H(24) H(29) 3.616 ? . 3_656
H(25) F(4) 2.603 ? . 3_666
H(25) O(2) 3.446 ? . 3_666
H(25) C(22) 3.460 ? . 3_666
H(25) C(23) 3.084 ? . 3_666
H(25) C(25) 3.411 ? . 3_666
H(25) C(51) 3.482 ? . 2_656
H(25) C(52) 3.617 ? . 2_656
H(25) H(17) 3.608 ? . 3_666
H(25) H(19) 3.492 ? . 3_656
H(25) H(27) 3.121 ? . 2_656
H(25) H(28) 3.362 ? . 2_656
H(26) F(6) 2.992 ? . 2_656
H(26) O(4) 3.786 ? . 3_666
H(26) C(51) 3.542 ? . 2_656
H(26) H(27) 2.677 ? . 2_656
H(27) O(5) 3.153 ? . 2_646
H(27) C(48) 3.600 ? . 2_646
H(27) C(49) 3.382 ? . 2_646
H(27) H(25) 3.121 ? . 2_646
H(27) H(26) 2.677 ? . 2_646
H(28) F(5) 2.774 ? . 1_545
H(28) C(39) 3.665 ? . 1_545
H(28) H(23) 3.533 ? . 3_656
H(28) H(25) 3.362 ? . 2_646
H(29) F(3) 3.178 ? . 1_545
H(29) F(5) 3.582 ? . 1_545
H(29) C(20) 3.640 ? . 1_545
H(29) C(21) 3.518 ? . 1_545
H(29) C(29) 3.626 ? . 4_555
H(29) C(30) 3.017 ? . 4_555
H(29) C(31) 3.314 ? . 4_555
H(29) C(38) 3.777 ? . 1_545
H(29) H(11) 3.490 ? . 1_545
H(29) H(15) 2.908 ? . 4_555
H(29) H(16) 3.419 ? . 4_555
H(29) H(21) 3.190 ? . 1_545
H(29) H(24) 3.616 ? . 3_656
H(30) F(3) 2.806 ? . 1_545
H(30) O(2) 3.340 ? . 1_545
H(30) C(21) 3.776 ? . 1_545
H(30) C(29) 3.592 ? . 4_555
H(30) H(14) 3.572 ? . 4_555


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

# 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

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

_chemical_name_systematic        Ir-3c
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane-hexane'
_exptl_crystal_preparation       Luminescent
