# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1546695'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;
_audit_creation_date             2015-12-02
_audit_creation_method           'by CrystalStructure 4.1'

# start Validation Reply Form
_vrf_PLAT029_1                   
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.932 Note
RESPONSE: All crystals showed poor diffraction at high angles, presumably due
 to the large solvent-void spaces. The best available sample was chosen.
;
_vrf_PLAT602_1                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: These are likely filled with poorly ordered solvent molecules. These
 could not be modeled in a chemically sensible fashion.
;

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

_chemical_formula_sum            'C46 H58 F6 Ir N8 O5 P'
_chemical_formula_moiety         'C42 H48 Ir N8 O4, F6 P, C4 H10 O'
_chemical_formula_weight         1140.20
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.876(3)
_cell_length_b                   15.659(3)
_cell_length_c                   17.043(5)
_cell_angle_alpha                105.00(3)
_cell_angle_beta                 110.179(19)
_cell_angle_gamma                104.28(3)
_cell_volume                     2668.9(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2218
_cell_measurement_theta_min      18.80
_cell_measurement_theta_max      46.90
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152.00
_exptl_absorpt_coefficient_mu    5.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_T_max  0.945

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            31358
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_theta_max         68.154
_diffrn_reflns_theta_min         2.984
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_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)., Twin
;
_reflns_number_total             9020
_reflns_number_gt                8555
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.1146
_refine_ls_wR_factor_ref         0.3194
_refine_ls_wR_factor_gt          0.3174
_refine_ls_number_restraints     39
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9020
_refine_ls_number_parameters     619
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0924P)²+105.2914P] 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         7.30
_refine_diff_density_min         -2.75
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.04902(7) 0.21612(5) 0.38262(5) 0.0255(3) Uani 1 1 d . . . . .
P1 P 0.3841(6) 0.0626(4) 0.1999(4) 0.0475(13) Uani 1 1 d . . . . .
F1 F 0.3175(19) -0.0360(11) 0.2008(11) 0.082(5) Uani 1 1 d . . . . .
F2 F 0.2569(16) 0.0842(12) 0.1864(11) 0.077(5) Uani 1 1 d . . . . .
F3 F 0.3315(13) 0.0170(9) 0.0926(8) 0.055(3) Uani 1 1 d . . . . .
F4 F 0.5083(17) 0.0416(18) 0.2131(12) 0.113(8) Uani 1 1 d . . . . .
F5 F 0.4492(18) 0.1637(12) 0.1972(11) 0.090(6) Uani 1 1 d . . . . .
F6 F 0.4344(17) 0.1096(13) 0.3054(10) 0.083(5) Uani 1 1 d . . . . .
O10 O 0.4967(12) 0.2195(11) 0.5927(10) 0.049(4) Uani 1 1 d . . . . .
O12 O 0.1688(13) 0.1161(11) 0.6646(9) 0.044(3) Uani 1 1 d . . . . .
O25 O 0.0049(14) 0.4595(10) 0.6367(9) 0.046(3) Uani 1 1 d . . . . .
O27 O 0.3008(14) 0.5842(9) 0.5472(10) 0.048(4) Uani 1 1 d . . . . .
O63 O 0.847(3) 0.4445(16) 0.8126(16) 0.091(6) Uani 1 1 d . U . . .
N1 N -0.0711(15) 0.1476(10) 0.4260(9) 0.034(3) Uani 1 1 d . . . . .
N9 N 0.2998(15) 0.2195(11) 0.5026(11) 0.037(4) Uani 1 1 d . . . . .
N11 N 0.3359(17) 0.1703(12) 0.6276(10) 0.041(4) Uani 1 1 d . . . . .
N16 N 0.1806(16) 0.2990(11) 0.3636(9) 0.036(3) Uani 1 1 d . U . . .
N24 N 0.0270(15) 0.3541(11) 0.5273(10) 0.035(3) Uani 1 1 d . . . . .
N26 N 0.1536(16) 0.5239(12) 0.5940(10) 0.037(3) Uani 1 1 d . U . . .
N31 N -0.0935(15) 0.2216(11) 0.2683(10) 0.034(3) Uani 1 1 d . . . . .
N38 N 0.0052(14) 0.0895(10) 0.2728(9) 0.029(3) Uani 1 1 d . . . . .
C2 C -0.0166(18) 0.1321(12) 0.5038(12) 0.032(4) Uani 1 1 d . . . . .
C3 C -0.0906(19) 0.0995(14) 0.5447(13) 0.037(4) Uani 1 1 d . . . . .
H3 H -0.0499 0.0910 0.5992 0.045 Uiso 1 1 calc R U . . .
C4 C -0.2241(19) 0.0786(15) 0.5082(14) 0.041(5) Uani 1 1 d . . . . .
C5 C -0.280(2) 0.0907(16) 0.4273(15) 0.048(5) Uani 1 1 d . . . . .
H5 H -0.3705 0.0756 0.3994 0.057 Uiso 1 1 calc R U . . .
C6 C -0.2051(18) 0.1242(12) 0.3876(13) 0.035(4) Uani 1 1 d . . . . .
H6 H -0.2455 0.1318 0.3325 0.042 Uiso 1 1 calc R U . . .
C7 C 0.1246(18) 0.1595(11) 0.5370(11) 0.028(4) Uani 1 1 d . . . . .
C8 C 0.1751(17) 0.1982(12) 0.4839(11) 0.029(4) Uani 1 1 d . . . . .
C10 C 0.3710(19) 0.2033(13) 0.5718(13) 0.038(4) Uani 1 1 d . . . . .
C12 C 0.2120(18) 0.1467(14) 0.6091(13) 0.039(4) Uani 1 1 d . . . . .
C13 C 0.541(2) 0.249(2) 0.5287(19) 0.061(7) Uani 1 1 d . . . . .
H13A H 0.5501 0.3151 0.5386 0.074 Uiso 1 1 calc R U . . .
H13B H 0.4777 0.2078 0.4666 0.074 Uiso 1 1 calc R U . . .
H13C H 0.6247 0.2428 0.5389 0.074 Uiso 1 1 calc R U . . .
C14 C 0.268(2) 0.1168(18) 0.7437(15) 0.051(5) Uani 1 1 d . . . . .
H14A H 0.3306 0.1819 0.7802 0.061 Uiso 1 1 calc R U . . .
H14B H 0.3114 0.0756 0.7251 0.061 Uiso 1 1 calc R U . . .
H14C H 0.2278 0.0934 0.7796 0.061 Uiso 1 1 calc R U . . .
C15 C -0.302(2) 0.0450(18) 0.5552(17) 0.052(6) Uani 1 1 d . . . . .
H15A H -0.3908 0.0039 0.5103 0.062 Uiso 1 1 calc R U . . .
H15B H -0.3037 0.1001 0.5976 0.062 Uiso 1 1 calc R U . . .
H15C H -0.2633 0.0090 0.5882 0.062 Uiso 1 1 calc R U . . .
C17 C 0.239(2) 0.3960(13) 0.4137(11) 0.035(4) Uani 1 1 d . U . . .
C18 C 0.3369(18) 0.4586(14) 0.4069(13) 0.038(4) Uani 1 1 d . . . . .
H18 H 0.3737 0.5238 0.4459 0.045 Uiso 1 1 calc R U . . .
C19 C 0.382(2) 0.4279(16) 0.3442(15) 0.045(5) Uani 1 1 d . . . . .
C20 C 0.334(2) 0.3276(15) 0.2965(13) 0.042(5) Uani 1 1 d . . . . .
H20 H 0.3696 0.3018 0.2583 0.051 Uiso 1 1 calc R U . . .
C21 C 0.240(2) 0.2700(14) 0.3050(13) 0.041(4) Uani 1 1 d . U . . .
H21 H 0.2093 0.2040 0.2698 0.049 Uiso 1 1 calc R U . . .
C22 C 0.1795(19) 0.4174(13) 0.4754(12) 0.035(4) Uani 1 1 d . . . . .
C23 C 0.0855(18) 0.3431(11) 0.4733(11) 0.030(4) Uani 1 1 d . . . . .
C25 C 0.064(2) 0.4432(14) 0.5834(13) 0.038(4) Uani 1 1 d . U . . .
C27 C 0.2117(19) 0.5089(13) 0.5400(12) 0.034(4) Uani 1 1 d . U . . .
C28 C -0.091(3) 0.3829(16) 0.6320(18) 0.062(7) Uani 1 1 d . . . . .
H28A H -0.0504 0.3478 0.6655 0.074 Uiso 1 1 calc R U . . .
H28B H -0.1459 0.3404 0.5688 0.074 Uiso 1 1 calc R U . . .
H28C H -0.1437 0.4068 0.6586 0.074 Uiso 1 1 calc R U . . .
C29 C 0.335(3) 0.6760(15) 0.618(2) 0.070(8) Uani 1 1 d . . . . .
H29A H 0.3086 0.6650 0.6639 0.084 Uiso 1 1 calc R U . . .
H29B H 0.2895 0.7133 0.5906 0.084 Uiso 1 1 calc R U . . .
H29C H 0.4280 0.7110 0.6451 0.084 Uiso 1 1 calc R U . . .
C30 C 0.479(2) 0.4974(18) 0.3312(17) 0.055(6) Uani 1 1 d . . . . .
H30A H 0.5512 0.5394 0.3899 0.066 Uiso 1 1 calc R U . . .
H30B H 0.4378 0.5355 0.3026 0.066 Uiso 1 1 calc R U . . .
H30C H 0.5107 0.4629 0.2925 0.066 Uiso 1 1 calc R U . . .
C32 C -0.1420(19) 0.1476(13) 0.1861(11) 0.032(4) Uani 1 1 d . . . . .
C33 C -0.2336(17) 0.1459(12) 0.1091(11) 0.029(4) Uani 1 1 d . . . . .
H33 H -0.2655 0.0937 0.0538 0.035 Uiso 1 1 calc R U . . .
C34 C -0.2808(17) 0.2191(13) 0.1103(12) 0.033(4) Uani 1 1 d . . . . .
C35 C -0.230(2) 0.2922(14) 0.1948(12) 0.039(4) Uani 1 1 d . . . . .
H35 H -0.2603 0.3432 0.2004 0.046 Uiso 1 1 calc R U . . .
C36 C -0.1366(19) 0.2920(13) 0.2701(12) 0.034(4) Uani 1 1 d . . . . .
H36 H -0.1018 0.3445 0.3256 0.041 Uiso 1 1 calc R U . . .
C37 C -0.0841(16) 0.0713(12) 0.1889(11) 0.025(3) Uani 1 1 d . . . . .
C39 C 0.0624(18) 0.0266(13) 0.2824(12) 0.033(4) Uani 1 1 d . . . . .
H39 H 0.1251 0.0380 0.3406 0.039 Uiso 1 1 calc R U . . .
C40 C 0.0335(17) -0.0542(13) 0.2109(12) 0.033(4) Uani 1 1 d . . . . .
H40 H 0.0758 -0.0973 0.2205 0.039 Uiso 1 1 calc R U . . .
C41 C -0.0571(17) -0.0728(12) 0.1249(12) 0.029(4) Uani 1 1 d . . . . .
C42 C -0.1157(17) -0.0036(13) 0.1174(11) 0.030(4) Uani 1 1 d . . . . .
H42 H -0.1778 -0.0119 0.0602 0.036 Uiso 1 1 calc R U . . .
C43 C -0.089(2) -0.1604(15) 0.0436(13) 0.044(5) Uani 1 1 d . . . . .
C44 C -0.234(3) -0.2097(19) -0.0106(19) 0.073(8) Uani 1 1 d . . . . .
H44A H -0.2694 -0.1670 -0.0350 0.088 Uiso 1 1 calc R U . . .
H44B H -0.2723 -0.2264 0.0283 0.088 Uiso 1 1 calc R U . . .
H44C H -0.2533 -0.2676 -0.0605 0.088 Uiso 1 1 calc R U . . .
C45 C -0.036(3) -0.125(2) -0.0175(18) 0.076(9) Uani 1 1 d . . . . .
H45A H 0.0569 -0.0885 0.0170 0.091 Uiso 1 1 calc R U . . .
H45B H -0.0796 -0.0845 -0.0393 0.091 Uiso 1 1 calc R U . . .
H45C H -0.0518 -0.1798 -0.0690 0.091 Uiso 1 1 calc R U . . .
C46 C -0.029(3) -0.2255(19) 0.0710(17) 0.077(9) Uani 1 1 d . . . . .
H46A H -0.0667 -0.2527 0.1058 0.093 Uiso 1 1 calc R U . . .
H46B H 0.0644 -0.1904 0.1083 0.093 Uiso 1 1 calc R U . . .
H46C H -0.0427 -0.2767 0.0171 0.093 Uiso 1 1 calc R U . . .
C47 C -0.383(2) 0.2157(14) 0.0250(14) 0.042(5) Uani 1 1 d . . . . .
C48 C -0.429(2) 0.2988(16) 0.0441(16) 0.053(6) Uani 1 1 d . . . . .
H48A H -0.4544 0.3015 0.0934 0.064 Uiso 1 1 calc R U . . .
H48B H -0.5034 0.2893 -0.0103 0.064 Uiso 1 1 calc R U . . .
H48C H -0.3590 0.3587 0.0614 0.064 Uiso 1 1 calc R U . . .
C49 C -0.497(2) 0.1211(16) -0.0184(14) 0.048(5) Uani 1 1 d . . . . .
H49A H -0.5661 0.1215 -0.0706 0.058 Uiso 1 1 calc R U . . .
H49B H -0.5299 0.1126 0.0258 0.058 Uiso 1 1 calc R U . . .
H49C H -0.4698 0.0687 -0.0382 0.058 Uiso 1 1 calc R U . . .
C50 C -0.325(2) 0.2254(17) -0.0403(15) 0.052(6) Uani 1 1 d . . . . .
H50A H -0.2515 0.2861 -0.0123 0.062 Uiso 1 1 calc R U . . .
H50B H -0.3904 0.2236 -0.0955 0.062 Uiso 1 1 calc R U . . .
H50C H -0.2955 0.1729 -0.0555 0.062 Uiso 1 1 calc R U . . .
C61 C 0.763(4) 0.280(3) 0.777(3) 0.103(12) Uani 1 1 d . U . . .
H61A H 0.7904 0.2657 0.7290 0.124 Uiso 1 1 calc R U . . .
H61B H 0.6731 0.2762 0.7514 0.124 Uiso 1 1 calc R U . . .
H61C H 0.7688 0.2340 0.8063 0.124 Uiso 1 1 calc R U . . .
C62 C 0.849(9) 0.380(4) 0.847(4) 0.28(5) Uani 1 1 d . U . . .
H62A H 0.8214 0.3937 0.8954 0.333 Uiso 1 1 calc R U . . .
H62B H 0.9392 0.3827 0.8739 0.333 Uiso 1 1 calc R U . . .
C64 C 0.943(6) 0.531(3) 0.867(3) 0.15(2) Uani 1 1 d . U . . .
H64A H 1.0271 0.5241 0.8790 0.180 Uiso 1 1 calc R U . . .
H64B H 0.9379 0.5523 0.9250 0.180 Uiso 1 1 calc R U . . .
C65 C 0.936(4) 0.598(3) 0.830(3) 0.096(10) Uani 1 1 d . U . . .
H65A H 0.8502 0.6021 0.8138 0.115 Uiso 1 1 calc R U . . .
H65B H 0.9510 0.5813 0.7762 0.115 Uiso 1 1 calc R U . . .
H65C H 1.0019 0.6601 0.8746 0.115 Uiso 1 1 calc R U . . .


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

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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N16 1.949(18) . ?
Ir1 C8 1.993(17) . ?
Ir1 C23 2.014(16) . ?
Ir1 N1 2.030(16) . ?
Ir1 N31 2.134(16) . ?
Ir1 N38 2.146(13) . ?
P1 F4 1.544(19) . ?
P1 F1 1.559(18) . ?
P1 F6 1.578(15) . ?
P1 F2 1.582(16) . ?
P1 F3 1.599(12) . ?
P1 F5 1.601(18) . ?
O10 C10 1.35(2) . ?
O10 C13 1.49(3) . ?
O12 C12 1.35(2) . ?
O12 C14 1.45(2) . ?
O25 C25 1.34(2) . ?
O25 C28 1.40(3) . ?
O27 C27 1.32(2) . ?
O27 C29 1.47(2) . ?
O63 C62 1.29(5) . ?
O63 C64 1.35(5) . ?
N1 C2 1.37(2) . ?
N1 C6 1.40(2) . ?
N9 C10 1.32(3) . ?
N9 C8 1.34(2) . ?
N11 C12 1.32(3) . ?
N11 C10 1.33(3) . ?
N16 C17 1.38(2) . ?
N16 C21 1.46(3) . ?
N24 C25 1.33(2) . ?
N24 C23 1.33(2) . ?
N26 C27 1.34(2) . ?
N26 C25 1.36(3) . ?
N31 C36 1.32(2) . ?
N31 C32 1.38(2) . ?
N38 C39 1.34(2) . ?
N38 C37 1.36(2) . ?
C2 C3 1.38(3) . ?
C2 C7 1.48(3) . ?
C3 C4 1.40(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.39(3) . ?
C4 C15 1.51(3) . ?
C5 C6 1.38(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.41(3) . ?
C7 C8 1.42(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C18 1.38(3) . ?
C17 C22 1.47(3) . ?
C18 C19 1.39(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.42(3) . ?
C19 C30 1.49(3) . ?
C20 C21 1.33(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.38(3) . ?
C22 C27 1.43(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C33 1.37(2) . ?
C32 C37 1.52(2) . ?
C33 C34 1.39(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.40(3) . ?
C34 C47 1.51(3) . ?
C35 C36 1.38(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.32(2) . ?
C39 C40 1.38(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.39(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.44(2) . ?
C41 C43 1.53(2) . ?
C42 H42 0.9500 . ?
C43 C46 1.47(3) . ?
C43 C44 1.51(3) . ?
C43 C45 1.54(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C50 1.51(3) . ?
C47 C49 1.53(3) . ?
C47 C48 1.54(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C61 C62 1.52(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C64 C65 1.36(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N16 Ir1 C8 94.8(7) . . ?
N16 Ir1 C23 79.5(7) . . ?
C8 Ir1 C23 86.8(7) . . ?
N16 Ir1 N1 169.5(5) . . ?
C8 Ir1 N1 79.5(7) . . ?
C23 Ir1 N1 91.3(7) . . ?
N16 Ir1 N31 88.2(6) . . ?
C8 Ir1 N31 174.8(6) . . ?
C23 Ir1 N31 97.9(6) . . ?
N1 Ir1 N31 98.2(6) . . ?
N16 Ir1 N38 96.0(6) . . ?
C8 Ir1 N38 99.8(6) . . ?
C23 Ir1 N38 172.3(7) . . ?
N1 Ir1 N38 93.7(6) . . ?
N31 Ir1 N38 75.6(5) . . ?
F4 P1 F1 90.3(13) . . ?
F4 P1 F6 90.6(10) . . ?
F1 P1 F6 90.1(10) . . ?
F4 P1 F2 179.9(14) . . ?
F1 P1 F2 89.7(11) . . ?
F6 P1 F2 89.3(9) . . ?
F4 P1 F3 90.6(9) . . ?
F1 P1 F3 90.7(8) . . ?
F6 P1 F3 178.5(10) . . ?
F2 P1 F3 89.5(8) . . ?
F4 P1 F5 90.8(13) . . ?
F1 P1 F5 178.6(11) . . ?
F6 P1 F5 90.6(10) . . ?
F2 P1 F5 89.1(11) . . ?
F3 P1 F5 88.5(8) . . ?
C10 O10 C13 114.6(17) . . ?
C12 O12 C14 115.1(16) . . ?
C25 O25 C28 119.1(16) . . ?
C27 O27 C29 117.9(16) . . ?
C62 O63 C64 114(4) . . ?
C2 N1 C6 117.5(16) . . ?
C2 N1 Ir1 117.9(13) . . ?
C6 N1 Ir1 124.2(12) . . ?
C10 N9 C8 116.7(17) . . ?
C12 N11 C10 115.8(18) . . ?
C17 N16 C21 110.7(17) . . ?
C17 N16 Ir1 122.0(13) . . ?
C21 N16 Ir1 126.9(12) . . ?
C25 N24 C23 114.9(16) . . ?
C27 N26 C25 113.4(17) . . ?
C36 N31 C32 117.6(16) . . ?
C36 N31 Ir1 124.6(12) . . ?
C32 N31 Ir1 117.8(12) . . ?
C39 N38 C37 117.6(14) . . ?
C39 N38 Ir1 123.2(11) . . ?
C37 N38 Ir1 119.3(11) . . ?
N1 C2 C3 120.8(17) . . ?
N1 C2 C7 112.0(16) . . ?
C3 C2 C7 127.1(16) . . ?
C2 C3 C4 122.1(18) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 116.9(19) . . ?
C5 C4 C15 122.1(19) . . ?
C3 C4 C15 121.0(19) . . ?
C6 C5 C4 120.6(19) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 N1 122.0(18) . . ?
C5 C6 H6 119.0 . . ?
N1 C6 H6 119.0 . . ?
C12 C7 C8 117.0(17) . . ?
C12 C7 C2 128.8(16) . . ?
C8 C7 C2 114.0(15) . . ?
N9 C8 C7 120.2(16) . . ?
N9 C8 Ir1 123.8(14) . . ?
C7 C8 Ir1 116.0(13) . . ?
N9 C10 N11 128.5(19) . . ?
N9 C10 O10 120.2(18) . . ?
N11 C10 O10 111.3(18) . . ?
N11 C12 O12 119.7(19) . . ?
N11 C12 C7 121.8(18) . . ?
O12 C12 C7 118.3(17) . . ?
O10 C13 H13A 109.5 . . ?
O10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O12 C14 H14A 109.5 . . ?
O12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C17 N16 125.4(17) . . ?
C18 C17 C22 127.8(17) . . ?
N16 C17 C22 106.8(17) . . ?
C17 C18 C19 121.1(18) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 115.9(19) . . ?
C18 C19 C30 121(2) . . ?
C20 C19 C30 123(2) . . ?
C21 C20 C19 120.6(19) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 N16 125.7(18) . . ?
C20 C21 H21 117.2 . . ?
N16 C21 H21 117.2 . . ?
C23 C22 C27 115.6(17) . . ?
C23 C22 C17 118.4(16) . . ?
C27 C22 C17 125.9(18) . . ?
N24 C23 C22 123.5(15) . . ?
N24 C23 Ir1 123.3(13) . . ?
C22 C23 Ir1 113.2(13) . . ?
N24 C25 O25 117.8(18) . . ?
N24 C25 N26 129.4(18) . . ?
O25 C25 N26 112.8(16) . . ?
O27 C27 N26 116.7(16) . . ?
O27 C27 C22 120.1(17) . . ?
N26 C27 C22 123.2(18) . . ?
O25 C28 H28A 109.5 . . ?
O25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O27 C29 H29A 109.5 . . ?
O27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C30 H30A 109.5 . . ?
C19 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C19 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C32 N31 121.4(16) . . ?
C33 C32 C37 124.1(15) . . ?
N31 C32 C37 114.4(15) . . ?
C32 C33 C34 121.5(15) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 115.3(16) . . ?
C33 C34 C47 120.8(16) . . ?
C35 C34 C47 123.9(17) . . ?
C36 C35 C34 121.4(17) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
N31 C36 C35 122.7(16) . . ?
N31 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C42 C37 N38 123.6(16) . . ?
C42 C37 C32 123.5(15) . . ?
N38 C37 C32 112.9(14) . . ?
N38 C39 C40 122.3(16) . . ?
N38 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C39 C40 C41 120.4(17) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 115.6(15) . . ?
C40 C41 C43 121.9(16) . . ?
C42 C41 C43 122.5(16) . . ?
C37 C42 C41 120.6(15) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C46 C43 C44 112(2) . . ?
C46 C43 C41 111.6(17) . . ?
C44 C43 C41 110.2(17) . . ?
C46 C43 C45 108(2) . . ?
C44 C43 C45 107(2) . . ?
C41 C43 C45 107.4(18) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C34 C47 C50 109.3(17) . . ?
C34 C47 C49 109.7(17) . . ?
C50 C47 C49 109.7(18) . . ?
C34 C47 C48 111.7(17) . . ?
C50 C47 C48 106.7(18) . . ?
C49 C47 C48 109.7(18) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O63 C62 C61 113(4) . . ?
O63 C62 H62A 109.0 . . ?
C61 C62 H62A 109.0 . . ?
O63 C62 H62B 109.0 . . ?
C61 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
O63 C64 C65 113(4) . . ?
O63 C64 H64A 108.9 . . ?
C65 C64 H64A 108.9 . . ?
O63 C64 H64B 108.9 . . ?
C65 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 -3(3) . . . . ?
Ir1 N1 C2 C3 169.9(14) . . . . ?
C6 N1 C2 C7 179.9(14) . . . . ?
Ir1 N1 C2 C7 -6.9(19) . . . . ?
N1 C2 C3 C4 2(3) . . . . ?
C7 C2 C3 C4 177.8(19) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C2 C3 C4 C15 -179(2) . . . . ?
C3 C4 C5 C6 -2(3) . . . . ?
C15 C4 C5 C6 178(2) . . . . ?
C4 C5 C6 N1 0(3) . . . . ?
C2 N1 C6 C5 3(3) . . . . ?
Ir1 N1 C6 C5 -170.1(15) . . . . ?
N1 C2 C7 C12 -173.8(17) . . . . ?
C3 C2 C7 C12 10(3) . . . . ?
N1 C2 C7 C8 2(2) . . . . ?
C3 C2 C7 C8 -174.9(18) . . . . ?
C10 N9 C8 C7 0(2) . . . . ?
C10 N9 C8 Ir1 -179.8(13) . . . . ?
C12 C7 C8 N9 1(2) . . . . ?
C2 C7 C8 N9 -175.2(15) . . . . ?
C12 C7 C8 Ir1 -179.7(12) . . . . ?
C2 C7 C8 Ir1 4.3(19) . . . . ?
C8 N9 C10 N11 -2(3) . . . . ?
C8 N9 C10 O10 177.4(16) . . . . ?
C12 N11 C10 N9 3(3) . . . . ?
C12 N11 C10 O10 -176.1(17) . . . . ?
C13 O10 C10 N9 -4(3) . . . . ?
C13 O10 C10 N11 175.0(19) . . . . ?
C10 N11 C12 O12 -177.4(17) . . . . ?
C10 N11 C12 C7 -2(3) . . . . ?
C14 O12 C12 N11 3(3) . . . . ?
C14 O12 C12 C7 -172.1(18) . . . . ?
C8 C7 C12 N11 1(3) . . . . ?
C2 C7 C12 N11 175.9(17) . . . . ?
C8 C7 C12 O12 175.7(16) . . . . ?
C2 C7 C12 O12 -9(3) . . . . ?
C21 N16 C17 C18 3(3) . . . . ?
Ir1 N16 C17 C18 177.0(15) . . . . ?
C21 N16 C17 C22 -175.8(15) . . . . ?
Ir1 N16 C17 C22 -2(2) . . . . ?
N16 C17 C18 C19 2(3) . . . . ?
C22 C17 C18 C19 -179.1(19) . . . . ?
C17 C18 C19 C20 -8(3) . . . . ?
C17 C18 C19 C30 174(2) . . . . ?
C18 C19 C20 C21 8(3) . . . . ?
C30 C19 C20 C21 -174(2) . . . . ?
C19 C20 C21 N16 -3(3) . . . . ?
C17 N16 C21 C20 -3(3) . . . . ?
Ir1 N16 C21 C20 -176.6(16) . . . . ?
C18 C17 C22 C23 -177.6(19) . . . . ?
N16 C17 C22 C23 1(2) . . . . ?
C18 C17 C22 C27 1(3) . . . . ?
N16 C17 C22 C27 179.3(18) . . . . ?
C25 N24 C23 C22 1(3) . . . . ?
C25 N24 C23 Ir1 179.5(14) . . . . ?
C27 C22 C23 N24 0(3) . . . . ?
C17 C22 C23 N24 178.7(17) . . . . ?
C27 C22 C23 Ir1 -178.5(14) . . . . ?
C17 C22 C23 Ir1 0(2) . . . . ?
C23 N24 C25 O25 177.2(17) . . . . ?
C23 N24 C25 N26 -1(3) . . . . ?
C28 O25 C25 N24 1(3) . . . . ?
C28 O25 C25 N26 179(2) . . . . ?
C27 N26 C25 N24 -1(3) . . . . ?
C27 N26 C25 O25 -178.8(17) . . . . ?
C29 O27 C27 N26 4(3) . . . . ?
C29 O27 C27 C22 -177(2) . . . . ?
C25 N26 C27 O27 -179.5(17) . . . . ?
C25 N26 C27 C22 2(3) . . . . ?
C23 C22 C27 O27 179.8(18) . . . . ?
C17 C22 C27 O27 1(3) . . . . ?
C23 C22 C27 N26 -2(3) . . . . ?
C17 C22 C27 N26 179.7(18) . . . . ?
C36 N31 C32 C33 -1(3) . . . . ?
Ir1 N31 C32 C33 -179.7(14) . . . . ?
C36 N31 C32 C37 177.9(16) . . . . ?
Ir1 N31 C32 C37 -1(2) . . . . ?
N31 C32 C33 C34 1(3) . . . . ?
C37 C32 C33 C34 -178.4(17) . . . . ?
C32 C33 C34 C35 -1(3) . . . . ?
C32 C33 C34 C47 -179.5(18) . . . . ?
C33 C34 C35 C36 2(3) . . . . ?
C47 C34 C35 C36 -180(2) . . . . ?
C32 N31 C36 C35 2(3) . . . . ?
Ir1 N31 C36 C35 -179.3(16) . . . . ?
C34 C35 C36 N31 -3(3) . . . . ?
C39 N38 C37 C42 -1(3) . . . . ?
Ir1 N38 C37 C42 178.9(14) . . . . ?
C39 N38 C37 C32 -179.7(16) . . . . ?
Ir1 N38 C37 C32 -0.1(19) . . . . ?
C33 C32 C37 C42 1(3) . . . . ?
N31 C32 C37 C42 -178.5(17) . . . . ?
C33 C32 C37 N38 179.5(18) . . . . ?
N31 C32 C37 N38 0(2) . . . . ?
C37 N38 C39 C40 0(3) . . . . ?
Ir1 N38 C39 C40 -179.6(14) . . . . ?
N38 C39 C40 C41 0(3) . . . . ?
C39 C40 C41 C42 0(3) . . . . ?
C39 C40 C41 C43 178.5(18) . . . . ?
N38 C37 C42 C41 1(3) . . . . ?
C32 C37 C42 C41 179.9(16) . . . . ?
C40 C41 C42 C37 -1(3) . . . . ?
C43 C41 C42 C37 -179.2(18) . . . . ?
C40 C41 C43 C46 8(3) . . . . ?
C42 C41 C43 C46 -173(2) . . . . ?
C40 C41 C43 C44 133(2) . . . . ?
C42 C41 C43 C44 -48(3) . . . . ?
C40 C41 C43 C45 -110(2) . . . . ?
C42 C41 C43 C45 68(2) . . . . ?
C33 C34 C47 C50 -68(2) . . . . ?
C35 C34 C47 C50 114(2) . . . . ?
C33 C34 C47 C49 53(3) . . . . ?
C35 C34 C47 C49 -126(2) . . . . ?
C33 C34 C47 C48 174.7(19) . . . . ?
C35 C34 C47 C48 -4(3) . . . . ?
C64 O63 C62 C61 -166(6) . . . . ?
C62 O63 C64 C65 -178(7) . . . . ?

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


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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1546698'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;
_audit_creation_date             2015-12-02
_audit_creation_method           'by CrystalStructure 4.1'

# start Validation Reply Form
_vrf_PLAT602_4                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: These are likely filled with poorly ordered solvent molecules. These
 could not be modelled in a chemically sensible fashion.
;

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

_chemical_formula_sum            'C84 H77 F30 Ir2 N22 O9 P3'
_chemical_formula_moiety         
'C38 H30 F6 Ir N10 O4, C38 H31 F6 Ir N10 O4, 3(F6 P), C4 H10 O, 2(C2 H3 N)'
_chemical_formula_weight         2585.99
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.7823(11)
_cell_length_b                   28.040(2)
_cell_length_c                   27.901(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.757(2)
_cell_angle_gamma                90.0000
_cell_volume                     10683.8(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19962
_cell_measurement_theta_min      1.50
_cell_measurement_theta_max      25.50
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5104.00
_exptl_absorpt_coefficient_mu    2.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_T_max  0.830

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            171298
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_theta_max         25.443
_diffrn_reflns_theta_min         1.452
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_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             19713
_reflns_number_gt                15400
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1259
_refine_ls_wR_factor_gt          0.1112
_refine_ls_number_restraints     32
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         19713
_refine_ls_number_parameters     1395
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0508P)²+42.1489P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         2.37
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.45585(2) 0.64544(2) 0.67101(2) 0.03089(8) Uani 1 1 d . . . . .
Ir51 Ir 0.53913(2) 0.40196(2) 0.86153(2) 0.02925(7) Uani 1 1 d . . . . .
P1 P 0.38034(13) 0.84015(7) 0.69157(7) 0.0454(4) Uani 1 1 d . . . . .
P51 P 0.65271(14) 0.21052(7) 0.89036(8) 0.0493(5) Uani 1 1 d . . . . .
P52 P 0.52426(18) 0.18961(10) 0.58736(9) 0.0704(7) Uani 1 1 d . . . . .
F1 F 0.3323(5) 0.8396(2) 0.6364(2) 0.0950(18) Uani 1 1 d . . . . .
F2 F 0.4578(4) 0.8018(2) 0.6779(2) 0.0901(18) Uani 1 1 d . . . . .
F3 F 0.3112(4) 0.79667(17) 0.7004(2) 0.0760(14) Uani 1 1 d . . . . .
F4 F 0.3018(4) 0.87755(19) 0.7018(2) 0.0827(16) Uani 1 1 d . . . . .
F5 F 0.4286(6) 0.8391(2) 0.7448(2) 0.114(2) Uani 1 1 d . . . . .
F6 F 0.4489(4) 0.8820(2) 0.6799(2) 0.0933(18) Uani 1 1 d . . . . .
F15 F 0.2994(8) 0.5736(4) 0.4582(2) 0.161(4) Uani 1 1 d . . . . .
F16 F 0.4132(8) 0.6230(3) 0.47721(19) 0.155(4) Uani 1 1 d . . . . .
F17 F 0.4426(9) 0.5505(4) 0.4674(3) 0.168(4) Uani 1 1 d . . . . .
F30 F 0.3458(4) 0.7602(2) 0.81003(18) 0.0795(15) Uani 1 1 d . . . . .
F31 F 0.4719(4) 0.79663(17) 0.84502(18) 0.0717(14) Uani 1 1 d . . . . .
F32 F 0.4310(5) 0.7302(2) 0.87268(18) 0.0926(18) Uani 1 1 d . . . . .
F51 F 0.5694(3) 0.25013(18) 0.8788(2) 0.0740(14) Uani 1 1 d . . . . .
F52 F 0.6589(6) 0.2064(3) 0.8348(2) 0.117(2) Uani 1 1 d . . . . .
F53 F 0.5731(4) 0.17126(19) 0.8883(3) 0.0965(19) Uani 1 1 d . . . . .
F54 F 0.7356(4) 0.17194(18) 0.9005(2) 0.0801(15) Uani 1 1 d . . . . .
F55 F 0.6483(4) 0.2177(2) 0.94526(19) 0.0874(16) Uani 1 1 d . . . . .
F56 F 0.7318(4) 0.25214(19) 0.8932(2) 0.0911(18) Uani 1 1 d . . . . .
F57 F 0.5434(5) 0.2412(2) 0.5671(2) 0.0980(19) Uani 1 1 d . . . . .
F58 F 0.4344(7) 0.1863(4) 0.5520(6) 0.259(8) Uani 1 1 d . . . . .
F59 F 0.5076(8) 0.1395(3) 0.6075(3) 0.167(4) Uani 1 1 d . . . . .
F60 F 0.5935(7) 0.1675(3) 0.5550(3) 0.138(3) Uani 1 1 d . . . . .
F61 F 0.4668(8) 0.2180(4) 0.6258(4) 0.178(4) Uani 1 1 d . . . . .
F62 F 0.6121(6) 0.1953(3) 0.6284(2) 0.131(3) Uani 1 1 d . . . . .
F65 F 0.5184(5) 0.4066(2) 0.66509(17) 0.0877(18) Uani 1 1 d . . . . .
F66 F 0.6551(4) 0.4375(2) 0.65863(18) 0.0869(17) Uani 1 1 d . . . . .
F67 F 0.5270(4) 0.47768(19) 0.64222(15) 0.0813(17) Uani 1 1 d . . . . .
F80 F 0.6536(3) 0.25950(17) 1.03923(16) 0.0640(12) Uani 1 1 d . . . . .
F81 F 0.7513(3) 0.29863(18) 1.00069(16) 0.0638(12) Uani 1 1 d . . . . .
F82 F 0.7036(4) 0.3279(2) 1.06434(17) 0.0770(15) Uani 1 1 d . . . . .
O10 O 0.4101(4) 0.55524(16) 0.82990(15) 0.0479(12) Uani 1 1 d . . . . .
O12 O 0.3204(4) 0.47431(16) 0.69130(17) 0.0489(12) Uani 1 1 d . . . . .
O25 O 0.7634(4) 0.5583(2) 0.6222(2) 0.0620(15) Uani 1 1 d . . . . .
O27 O 0.8111(4) 0.6380(2) 0.7625(2) 0.0583(14) Uani 1 1 d . . . . .
O60 O 0.6449(5) 0.50743(18) 1.01422(17) 0.0717(19) Uani 1 1 d . . . . .
O62 O 0.6814(5) 0.57442(19) 0.87133(19) 0.0696(18) Uani 1 1 d . . . . .
O75 O 0.2063(4) 0.49259(18) 0.82360(18) 0.0511(13) Uani 1 1 d . . . . .
O77 O 0.2410(3) 0.39832(15) 0.95760(16) 0.0394(10) Uani 1 1 d . . . . .
O133 O 0.8733(7) 0.4685(3) 0.9480(4) 0.121(3) Uani 1 1 d . U . . .
N1 N 0.4063(4) 0.59772(18) 0.61871(18) 0.0350(12) Uani 1 1 d . . . . .
N9 N 0.4305(4) 0.59394(18) 0.76007(18) 0.0355(12) Uani 1 1 d . . . . .
N11 N 0.3706(4) 0.51425(18) 0.76184(18) 0.0344(12) Uani 1 1 d . . . . .
N16 N 0.5143(4) 0.68277(18) 0.73053(18) 0.0340(12) Uani 1 1 d . . . . .
N24 N 0.6291(4) 0.59575(19) 0.64384(19) 0.0381(13) Uani 1 1 d . . . . .
N26 N 0.7856(4) 0.5962(2) 0.6922(2) 0.0479(15) Uani 1 1 d . . . . .
N31 N 0.3150(4) 0.67700(18) 0.66250(18) 0.0335(12) Uani 1 1 d . . . . .
N33 N 0.2057(4) 0.72636(19) 0.62559(18) 0.0345(12) Uani 1 1 d . . . . .
N37 N 0.4650(4) 0.70191(18) 0.62042(18) 0.0343(12) Uani 1 1 d . . . . .
N40 N 0.3937(4) 0.75238(19) 0.56738(19) 0.0378(13) Uani 1 1 d . . . . .
N51 N 0.5632(4) 0.44599(18) 0.80562(18) 0.0331(12) Uani 1 1 d . . . . .
N59 N 0.6006(5) 0.46152(19) 0.94720(19) 0.0438(14) Uani 1 1 d . . . . .
N61 N 0.6635(6) 0.5406(2) 0.9437(2) 0.0601(19) Uani 1 1 d . . . . .
N66 N 0.5234(4) 0.36607(17) 0.92361(17) 0.0310(11) Uani 1 1 d . . . . .
N74 N 0.3450(4) 0.45226(18) 0.84302(18) 0.0344(12) Uani 1 1 d D . . . .
H74 H 0.358(4) 0.4668(19) 0.8134(13) 0.027(15) Uiso 1 1 d D . . . .
N76 N 0.2196(4) 0.44736(19) 0.8922(2) 0.0406(13) Uani 1 1 d . . . . .
N81 N 0.6758(4) 0.37235(18) 0.85325(18) 0.0339(12) Uani 1 1 d . . . . .
N83 N 0.7691(4) 0.3240(2) 0.8180(2) 0.0409(13) Uani 1 1 d . . . . .
N87 N 0.5040(4) 0.34189(18) 0.81521(17) 0.0305(11) Uani 1 1 d . . . . .
N90 N 0.5500(4) 0.28814(19) 0.7656(2) 0.0403(13) Uani 1 1 d . . . . .
N101 N 0.706(2) 0.5943(8) 0.4464(9) 0.127(8) Uani 0.5 1 d . . P . .
N111 N 0.1348(12) 0.5599(6) 0.7217(6) 0.161(6) Uani 1 1 d . . . . .
N121 N 0.361(3) 0.1865(12) 0.7132(12) 0.198(16) Uani 0.5 1 d . U P . .
C2 C 0.3727(5) 0.5553(2) 0.6338(2) 0.0409(16) Uani 1 1 d . . . . .
C3 C 0.3380(6) 0.5210(3) 0.6004(3) 0.056(2) Uani 1 1 d . . . . .
H3 H 0.3124 0.4919 0.6110 0.068 Uiso 1 1 calc R U . . .
C4 C 0.3402(8) 0.5286(3) 0.5521(3) 0.070(3) Uani 1 1 d . . . . .
H4 H 0.3162 0.5051 0.5290 0.084 Uiso 1 1 calc R U . . .
C5 C 0.3778(8) 0.5709(3) 0.5377(3) 0.066(3) Uani 1 1 d . . . . .
C6 C 0.4085(6) 0.6044(3) 0.5717(2) 0.0501(19) Uani 1 1 d . . . . .
H6 H 0.4324 0.6339 0.5614 0.060 Uiso 1 1 calc R U . . .
C7 C 0.3805(5) 0.5522(2) 0.6863(2) 0.0346(14) Uani 1 1 d . . . . .
C8 C 0.4206(4) 0.5922(2) 0.7111(2) 0.0326(14) Uani 1 1 d . . . . .
C10 C 0.4034(5) 0.5552(2) 0.7813(2) 0.0376(15) Uani 1 1 d . . . . .
C12 C 0.3564(5) 0.5134(2) 0.7138(2) 0.0382(15) Uani 1 1 d . . . . .
C13 C 0.4428(8) 0.5992(3) 0.8537(3) 0.068(3) Uani 1 1 d . . . . .
H13A H 0.4493 0.5948 0.8889 0.082 Uiso 1 1 calc R U . . .
H13B H 0.3950 0.6244 0.8441 0.082 Uiso 1 1 calc R U . . .
H13C H 0.5064 0.6082 0.8445 0.082 Uiso 1 1 calc R U . . .
C14 C 0.2840(7) 0.4369(3) 0.7192(3) 0.058(2) Uani 1 1 d . . . . .
H14A H 0.2351 0.4500 0.7380 0.070 Uiso 1 1 calc R U . . .
H14B H 0.3382 0.4231 0.7412 0.070 Uiso 1 1 calc R U . . .
H14C H 0.2538 0.4120 0.6974 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3846(14) 0.5804(4) 0.4853(4) 0.112(5) Uani 1 1 d . . . . .
C17 C 0.6092(5) 0.6724(2) 0.7480(2) 0.0366(15) Uani 1 1 d . . . . .
C18 C 0.6516(5) 0.6914(2) 0.7923(2) 0.0428(16) Uani 1 1 d . . . . .
H18 H 0.7186 0.6857 0.8038 0.051 Uiso 1 1 calc R U . . .
C19 C 0.5951(6) 0.7185(3) 0.8189(3) 0.0468(18) Uani 1 1 d . . . . .
H19 H 0.6226 0.7309 0.8494 0.056 Uiso 1 1 calc R U . . .
C20 C 0.4989(5) 0.7277(2) 0.8014(2) 0.0421(16) Uani 1 1 d . . . . .
C21 C 0.4607(5) 0.7098(2) 0.7571(2) 0.0390(15) Uani 1 1 d . . . . .
H21 H 0.3945 0.7166 0.7448 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6547(5) 0.6410(2) 0.7167(2) 0.0354(14) Uani 1 1 d . . . . .
C23 C 0.5944(5) 0.6238(2) 0.6767(2) 0.0341(14) Uani 1 1 d . . . . .
C25 C 0.7228(6) 0.5852(2) 0.6531(3) 0.0454(17) Uani 1 1 d . . . . .
C27 C 0.7508(5) 0.6247(2) 0.7230(3) 0.0427(16) Uani 1 1 d . . . . .
C28 C 0.7061(7) 0.5477(4) 0.5782(3) 0.082(3) Uani 1 1 d . . . . .
H28A H 0.7427 0.5266 0.5592 0.099 Uiso 1 1 calc R U . . .
H28B H 0.6896 0.5772 0.5602 0.099 Uiso 1 1 calc R U . . .
H28C H 0.6457 0.5317 0.5845 0.099 Uiso 1 1 calc R U . . .
C29 C 0.9110(6) 0.6217(4) 0.7674(4) 0.087(3) Uani 1 1 d . . . . .
H29A H 0.9412 0.6319 0.7393 0.105 Uiso 1 1 calc R U . . .
H29B H 0.9124 0.5868 0.7696 0.105 Uiso 1 1 calc R U . . .
H29C H 0.9475 0.6352 0.7969 0.105 Uiso 1 1 calc R U . . .
C30 C 0.4366(7) 0.7539(3) 0.8317(3) 0.058(2) Uani 1 1 d . . . . .
C32 C 0.2990(5) 0.7107(2) 0.6290(2) 0.0328(14) Uani 1 1 d . . . . .
C34 C 0.1611(5) 0.7012(2) 0.6585(2) 0.0397(15) Uani 1 1 d . . . . .
H34 H 0.0951 0.7042 0.6643 0.048 Uiso 1 1 calc R U . . .
C35 C 0.2296(5) 0.6711(2) 0.6811(2) 0.0396(15) Uani 1 1 d . . . . .
H35 H 0.2195 0.6493 0.7060 0.048 Uiso 1 1 calc R U . . .
C36 C 0.3812(5) 0.7236(2) 0.6048(2) 0.0323(14) Uani 1 1 d . . . . .
C38 C 0.5332(5) 0.7182(2) 0.5935(2) 0.0393(15) Uani 1 1 d . . . . .
H38 H 0.6004 0.7094 0.5973 0.047 Uiso 1 1 calc R U . . .
C39 C 0.4885(5) 0.7489(3) 0.5604(3) 0.0448(17) Uani 1 1 d . . . . .
H39 H 0.5185 0.7653 0.5364 0.054 Uiso 1 1 calc R U . . .
C41 C 0.3200(5) 0.7830(3) 0.5376(3) 0.0463(18) Uani 1 1 d . . . . .
H41A H 0.3512 0.7981 0.5114 0.056 Uiso 1 1 calc R U . . .
H41B H 0.2992 0.8088 0.5582 0.056 Uiso 1 1 calc R U . . .
C42 C 0.2311(5) 0.7558(2) 0.5154(2) 0.0435(17) Uani 1 1 d . . . . .
C43 C 0.1537(5) 0.7468(3) 0.5410(2) 0.0424(16) Uani 1 1 d . . . . .
C44 C 0.0734(5) 0.7220(3) 0.5196(3) 0.0516(19) Uani 1 1 d . . . . .
H44 H 0.0207 0.7159 0.5375 0.062 Uiso 1 1 calc R U . . .
C45 C 0.0681(6) 0.7059(3) 0.4728(3) 0.063(2) Uani 1 1 d . . . . .
H45 H 0.0124 0.6886 0.4584 0.075 Uiso 1 1 calc R U . . .
C46 C 0.1442(6) 0.7150(3) 0.4470(3) 0.062(2) Uani 1 1 d . . . . .
H46 H 0.1403 0.7045 0.4144 0.074 Uiso 1 1 calc R U . . .
C47 C 0.2265(6) 0.7393(3) 0.4680(3) 0.056(2) Uani 1 1 d . . . . .
H47 H 0.2796 0.7447 0.4503 0.067 Uiso 1 1 calc R U . . .
C48 C 0.1562(5) 0.7623(2) 0.5926(2) 0.0398(15) Uani 1 1 d . . . . .
H48A H 0.1912 0.7931 0.5976 0.048 Uiso 1 1 calc R U . . .
H48B H 0.0885 0.7670 0.5998 0.048 Uiso 1 1 calc R U . . .
C52 C 0.6040(5) 0.4891(2) 0.8191(2) 0.0380(15) Uani 1 1 d . . . . .
C53 C 0.6289(5) 0.5205(3) 0.7841(2) 0.0447(17) Uani 1 1 d . . . . .
H53 H 0.6542 0.5512 0.7932 0.054 Uiso 1 1 calc R U . . .
C54 C 0.6166(5) 0.5067(3) 0.7364(2) 0.0461(17) Uani 1 1 d . . . . .
H54 H 0.6344 0.5277 0.7123 0.055 Uiso 1 1 calc R U . . .
C55 C 0.5788(5) 0.4627(2) 0.7238(2) 0.0412(16) Uani 1 1 d . . . . .
C56 C 0.5517(5) 0.4331(2) 0.7592(2) 0.0381(15) Uani 1 1 d . . . . .
H56 H 0.5241 0.4027 0.7503 0.046 Uiso 1 1 calc R U . . .
C57 C 0.6175(5) 0.4967(2) 0.8709(2) 0.0397(16) Uani 1 1 d . . . . .
C58 C 0.5908(5) 0.4588(2) 0.8987(2) 0.0350(14) Uani 1 1 d . . . . .
C60 C 0.6350(6) 0.5020(3) 0.9661(3) 0.054(2) Uani 1 1 d . . . . .
C62 C 0.6542(6) 0.5375(3) 0.8964(3) 0.0523(19) Uani 1 1 d . . . . .
C63 C 0.6137(8) 0.4685(3) 1.0417(3) 0.072(3) Uani 1 1 d . . . . .
H63A H 0.6613 0.4425 1.0426 0.086 Uiso 1 1 calc R U . . .
H63B H 0.5495 0.4573 1.0266 0.086 Uiso 1 1 calc R U . . .
H63C H 0.6089 0.4792 1.0748 0.086 Uiso 1 1 calc R U . . .
C64 C 0.7273(10) 0.6140(4) 0.8987(3) 0.111(5) Uani 1 1 d . . . . .
H64A H 0.7723 0.6019 0.9262 0.133 Uiso 1 1 calc R U . . .
H64B H 0.6769 0.6338 0.9105 0.133 Uiso 1 1 calc R U . . .
H64C H 0.7638 0.6333 0.8779 0.133 Uiso 1 1 calc R U . . .
C65 C 0.5694(7) 0.4459(3) 0.6724(3) 0.054(2) Uani 1 1 d . . . . .
C67 C 0.4402(5) 0.3749(2) 0.9428(2) 0.0327(14) Uani 1 1 d . . . . .
C68 C 0.4295(5) 0.3589(2) 0.9890(2) 0.0389(15) Uani 1 1 d . . . . .
H68 H 0.3706 0.3646 1.0022 0.047 Uiso 1 1 calc R U . . .
C69 C 0.5059(5) 0.3347(2) 1.0151(2) 0.0432(16) Uani 1 1 d . . . . .
H69 H 0.5002 0.3237 1.0468 0.052 Uiso 1 1 calc R U . . .
C70 C 0.5905(5) 0.3264(2) 0.9952(2) 0.0389(15) Uani 1 1 d . . . . .
C71 C 0.5960(5) 0.3420(2) 0.9490(2) 0.0346(14) Uani 1 1 d . . . . .
H71 H 0.6534 0.3355 0.9348 0.042 Uiso 1 1 calc R U . . .
C72 C 0.3709(5) 0.4043(2) 0.9121(2) 0.0309(13) Uani 1 1 d . . . . .
C73 C 0.4064(4) 0.4226(2) 0.8710(2) 0.0293(13) Uani 1 1 d . . . . .
C75 C 0.2556(5) 0.4630(2) 0.8542(2) 0.0404(16) Uani 1 1 d . . . . .
C77 C 0.2767(5) 0.4170(2) 0.9203(2) 0.0344(14) Uani 1 1 d . . . . .
C78 C 0.1074(6) 0.5026(4) 0.8313(4) 0.078(3) Uani 1 1 d . . . . .
H78A H 0.0723 0.5175 0.8022 0.093 Uiso 1 1 calc R U . . .
H78B H 0.1078 0.5243 0.8588 0.093 Uiso 1 1 calc R U . . .
H78C H 0.0747 0.4728 0.8380 0.093 Uiso 1 1 calc R U . . .
C79 C 0.1447(6) 0.4135(3) 0.9666(3) 0.055(2) Uani 1 1 d . . . . .
H79A H 0.1464 0.4475 0.9749 0.066 Uiso 1 1 calc R U . . .
H79B H 0.1250 0.3950 0.9935 0.066 Uiso 1 1 calc R U . . .
H79C H 0.0975 0.4082 0.9375 0.066 Uiso 1 1 calc R U . . .
C80 C 0.6742(6) 0.3027(3) 1.0244(3) 0.0498(18) Uani 1 1 d . . . . .
C82 C 0.6757(5) 0.3371(2) 0.8216(2) 0.0371(15) Uani 1 1 d . . . . .
C84 C 0.8283(5) 0.3524(3) 0.8490(3) 0.0479(18) Uani 1 1 d . . . . .
H84 H 0.8978 0.3512 0.8545 0.057 Uiso 1 1 calc R U . . .
C85 C 0.7711(5) 0.3825(3) 0.8704(2) 0.0415(16) Uani 1 1 d . . . . .
H85 H 0.7932 0.4066 0.8933 0.050 Uiso 1 1 calc R U . . .
C86 C 0.5804(5) 0.3205(2) 0.7998(2) 0.0337(14) Uani 1 1 d . . . . .
C88 C 0.4226(5) 0.3220(2) 0.7902(2) 0.0381(15) Uani 1 1 d . . . . .
H88 H 0.3569 0.3302 0.7935 0.046 Uiso 1 1 calc R U . . .
C89 C 0.4503(5) 0.2888(3) 0.7599(3) 0.0448(17) Uani 1 1 d . . . . .
H89 H 0.4079 0.2694 0.7385 0.054 Uiso 1 1 calc R U . . .
C91 C 0.6085(6) 0.2583(3) 0.7365(3) 0.053(2) Uani 1 1 d . . . . .
H91A H 0.5639 0.2401 0.7124 0.064 Uiso 1 1 calc R U . . .
H91B H 0.6475 0.2352 0.7579 0.064 Uiso 1 1 calc R U . . .
C92 C 0.6761(6) 0.2880(3) 0.7108(3) 0.0484(18) Uani 1 1 d . . . . .
C93 C 0.7675(6) 0.3018(3) 0.7339(3) 0.0510(19) Uani 1 1 d . . . . .
C94 C 0.8271(7) 0.3304(3) 0.7093(3) 0.062(2) Uani 1 1 d . . . . .
H94 H 0.8893 0.3404 0.7251 0.075 Uiso 1 1 calc R U . . .
C95 C 0.7969(9) 0.3442(3) 0.6631(4) 0.080(3) Uani 1 1 d . . . . .
H95 H 0.8383 0.3637 0.6466 0.096 Uiso 1 1 calc R U . . .
C96 C 0.7079(9) 0.3305(4) 0.6400(3) 0.076(3) Uani 1 1 d . . . . .
H96 H 0.6873 0.3404 0.6076 0.092 Uiso 1 1 calc R U . . .
C97 C 0.6478(7) 0.3023(3) 0.6636(3) 0.063(2) Uani 1 1 d . . . . .
H97 H 0.5861 0.2926 0.6473 0.076 Uiso 1 1 calc R U . . .
C98 C 0.8016(5) 0.2883(3) 0.7855(3) 0.0523(19) Uani 1 1 d . . . . .
H98A H 0.7746 0.2567 0.7925 0.063 Uiso 1 1 calc R U . . .
H98B H 0.8739 0.2860 0.7908 0.063 Uiso 1 1 calc R U . . .
C102 C 0.6816(17) 0.6308(8) 0.4513(9) 0.088(7) Uani 0.5 1 d . . P . .
C103 C 0.6513(15) 0.6772(6) 0.4647(8) 0.083(6) Uani 0.5 1 d . . P . .
H10A H 0.7001 0.6903 0.4901 0.099 Uiso 0.5 1 calc R U P . .
H10B H 0.5879 0.6749 0.4768 0.099 Uiso 0.5 1 calc R U P . .
H10C H 0.6451 0.6982 0.4364 0.099 Uiso 0.5 1 calc R U P . .
C112 C 0.0841(10) 0.5632(5) 0.6892(6) 0.106(4) Uani 1 1 d . . . . .
C113 C 0.0153(13) 0.5704(6) 0.6444(8) 0.181(8) Uani 1 1 d . . . . .
H11A H 0.0521 0.5726 0.6168 0.217 Uiso 1 1 calc R U . . .
H11B H -0.0216 0.5999 0.6470 0.217 Uiso 1 1 calc R U . . .
H11C H -0.0301 0.5434 0.6397 0.217 Uiso 1 1 calc R U . . .
C122 C 0.3380(17) 0.1582(8) 0.6892(9) 0.086(6) Uani 0.5 1 d . U P . .
C123 C 0.3167(19) 0.1203(8) 0.6596(9) 0.100(7) Uani 0.5 1 d . U P . .
H12A H 0.3735 0.1126 0.6434 0.120 Uiso 0.5 1 calc R U P . .
H12B H 0.2606 0.1280 0.6354 0.120 Uiso 0.5 1 calc R U P . .
H12C H 0.3005 0.0928 0.6787 0.120 Uiso 0.5 1 calc R U P . .
C131 C 0.8837(13) 0.5153(10) 0.8746(9) 0.259(15) Uani 1 1 d . U . . .
H13D H 0.8171 0.5231 0.8806 0.310 Uiso 1 1 calc R U . . .
H13E H 0.8811 0.4988 0.8434 0.310 Uiso 1 1 calc R U . . .
H13F H 0.9218 0.5447 0.8738 0.310 Uiso 1 1 calc R U . . .
C132 C 0.9327(13) 0.4827(8) 0.9153(7) 0.169(7) Uani 1 1 d . U . . .
H13G H 0.9577 0.4539 0.9004 0.202 Uiso 1 1 calc R U . . .
H13H H 0.9897 0.4997 0.9328 0.202 Uiso 1 1 calc R U . . .
C134 C 0.9083(10) 0.4407(5) 0.9842(5) 0.122(4) Uani 1 1 d D U . . .
H13I H 0.9656 0.4570 1.0023 0.146 Uiso 1 1 calc R U . . .
H13J H 0.9330 0.4113 0.9703 0.146 Uiso 1 1 calc R U . . .
C135 C 0.8467(15) 0.4268(7) 1.0177(7) 0.182(8) Uani 1 1 d D U . . .
H13K H 0.7872 0.4124 1.0006 0.218 Uiso 1 1 calc R U . . .
H13L H 0.8293 0.4548 1.0358 0.218 Uiso 1 1 calc R U . . .
H13M H 0.8807 0.4035 1.0402 0.218 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C8 1.965(6) . ?
Ir1 C23 1.989(6) . ?
Ir1 N1 2.029(5) . ?
Ir1 N16 2.035(5) . ?
Ir1 N31 2.118(5) . ?
Ir1 N37 2.136(5) . ?
Ir51 C73 1.970(6) . ?
Ir51 C58 1.980(6) . ?
Ir51 N66 2.040(5) . ?
Ir51 N51 2.051(5) . ?
Ir51 N81 2.099(5) . ?
Ir51 N87 2.138(5) . ?
P1 F5 1.545(6) . ?
P1 F4 1.561(5) . ?
P1 F6 1.569(6) . ?
P1 F3 1.587(5) . ?
P1 F1 1.591(6) . ?
P1 F2 1.598(5) . ?
P51 F53 1.550(5) . ?
P51 F55 1.554(6) . ?
P51 F52 1.568(6) . ?
P51 F54 1.571(5) . ?
P51 F56 1.592(6) . ?
P51 F51 1.598(5) . ?
P52 F58 1.478(8) . ?
P52 F60 1.530(7) . ?
P52 F59 1.541(7) . ?
P52 F62 1.558(7) . ?
P52 F57 1.587(6) . ?
P52 F61 1.625(9) . ?
F15 C15 1.322(17) . ?
F16 C15 1.287(12) . ?
F17 C15 1.302(17) . ?
F30 C30 1.326(10) . ?
F31 C30 1.328(9) . ?
F32 C30 1.334(9) . ?
F65 C65 1.309(9) . ?
F66 C65 1.313(9) . ?
F67 C65 1.308(9) . ?
F80 C80 1.322(9) . ?
F81 C80 1.330(8) . ?
F82 C80 1.336(9) . ?
O10 C10 1.346(7) . ?
O10 C13 1.444(9) . ?
O12 C12 1.325(8) . ?
O12 C14 1.437(8) . ?
O25 C25 1.324(8) . ?
O25 C28 1.400(11) . ?
O27 C27 1.341(8) . ?
O27 C29 1.440(10) . ?
O60 C60 1.341(8) . ?
O60 C63 1.433(9) . ?
O62 C62 1.331(8) . ?
O62 C64 1.444(10) . ?
O75 C75 1.313(8) . ?
O75 C78 1.436(9) . ?
O77 C77 1.319(7) . ?
O77 C79 1.447(8) . ?
O133 C134 1.317(15) . ?
O133 C132 1.365(17) . ?
N1 C6 1.328(8) . ?
N1 C2 1.363(8) . ?
N9 C10 1.315(8) . ?
N9 C8 1.357(8) . ?
N11 C10 1.324(8) . ?
N11 C12 1.329(8) . ?
N16 C21 1.350(8) . ?
N16 C17 1.364(8) . ?
N24 C25 1.316(9) . ?
N24 C23 1.345(8) . ?
N26 C27 1.308(9) . ?
N26 C25 1.336(10) . ?
N31 C32 1.328(8) . ?
N31 C35 1.358(8) . ?
N33 C32 1.350(8) . ?
N33 C34 1.367(8) . ?
N33 C48 1.468(8) . ?
N37 C36 1.326(8) . ?
N37 C38 1.359(8) . ?
N40 C36 1.348(8) . ?
N40 C39 1.350(8) . ?
N40 C41 1.495(8) . ?
N51 C56 1.334(8) . ?
N51 C52 1.364(8) . ?
N59 C60 1.313(9) . ?
N59 C58 1.344(8) . ?
N61 C62 1.312(9) . ?
N61 C60 1.333(9) . ?
N66 C71 1.330(8) . ?
N66 C67 1.352(8) . ?
N74 C75 1.346(8) . ?
N74 C73 1.355(8) . ?
N74 H74 0.96(2) . ?
N76 C75 1.305(8) . ?
N76 C77 1.337(8) . ?
N81 C82 1.326(8) . ?
N81 C85 1.367(8) . ?
N83 C82 1.355(8) . ?
N83 C84 1.362(9) . ?
N83 C98 1.463(9) . ?
N87 C86 1.333(8) . ?
N87 C88 1.358(8) . ?
N90 C86 1.342(8) . ?
N90 C89 1.362(9) . ?
N90 C91 1.479(8) . ?
N101 C102 1.09(3) . ?
N111 C112 1.070(17) . ?
N121 C122 1.06(3) . ?
C2 C3 1.381(10) . ?
C2 C7 1.456(9) . ?
C3 C4 1.369(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.363(10) . ?
C5 C15 1.501(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(9) . ?
C7 C12 1.397(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C18 1.399(9) . ?
C17 C22 1.441(9) . ?
C18 C19 1.374(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.370(9) . ?
C20 C30 1.478(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(9) . ?
C22 C27 1.391(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 C36 1.441(9) . ?
C34 C35 1.358(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C38 C39 1.350(9) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C41 C42 1.503(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.385(10) . ?
C42 C47 1.394(10) . ?
C43 C44 1.373(10) . ?
C43 C48 1.501(9) . ?
C44 C45 1.375(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.374(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(12) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C52 C53 1.391(9) . ?
C52 C57 1.449(9) . ?
C53 C54 1.375(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.368(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.381(9) . ?
C55 C65 1.498(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.394(9) . ?
C57 C62 1.403(10) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C67 C68 1.391(9) . ?
C67 C72 1.450(9) . ?
C68 C69 1.375(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.377(10) . ?
C69 H69 0.9500 . ?
C70 C71 1.373(9) . ?
C70 C80 1.478(10) . ?
C71 H71 0.9500 . ?
C72 C77 1.395(9) . ?
C72 C73 1.404(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C82 C86 1.448(9) . ?
C84 C85 1.348(10) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C88 C89 1.346(9) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C91 C92 1.501(11) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C97 1.381(11) . ?
C92 C93 1.390(11) . ?
C93 C94 1.394(11) . ?
C93 C98 1.502(11) . ?
C94 C95 1.358(13) . ?
C94 H94 0.9500 . ?
C95 C96 1.362(15) . ?
C95 H95 0.9500 . ?
C96 C97 1.376(14) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C102 C103 1.43(3) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C112 C113 1.48(2) . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C122 C123 1.35(3) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C131 C132 1.54(2) . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9900 . ?
C132 H13H 0.9900 . ?
C134 C135 1.400(14) . ?
C134 H13I 0.9900 . ?
C134 H13J 0.9900 . ?
C135 H13K 0.9800 . ?
C135 H13L 0.9800 . ?
C135 H13M 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Ir1 C23 91.8(2) . . ?
C8 Ir1 N1 79.8(2) . . ?
C23 Ir1 N1 94.7(2) . . ?
C8 Ir1 N16 91.6(2) . . ?
C23 Ir1 N16 79.7(2) . . ?
N1 Ir1 N16 169.7(2) . . ?
C8 Ir1 N31 95.1(2) . . ?
C23 Ir1 N31 172.7(2) . . ?
N1 Ir1 N31 88.9(2) . . ?
N16 Ir1 N31 97.6(2) . . ?
C8 Ir1 N37 168.6(2) . . ?
C23 Ir1 N37 97.9(2) . . ?
N1 Ir1 N37 93.3(2) . . ?
N16 Ir1 N37 96.1(2) . . ?
N31 Ir1 N37 75.59(19) . . ?
C73 Ir51 C58 88.2(2) . . ?
C73 Ir51 N66 79.9(2) . . ?
C58 Ir51 N66 91.4(2) . . ?
C73 Ir51 N51 100.0(2) . . ?
C58 Ir51 N51 80.2(2) . . ?
N66 Ir51 N51 171.61(19) . . ?
C73 Ir51 N81 173.7(2) . . ?
C58 Ir51 N81 96.4(2) . . ?
N66 Ir51 N81 95.6(2) . . ?
N51 Ir51 N81 85.1(2) . . ?
C73 Ir51 N87 100.0(2) . . ?
C58 Ir51 N87 170.5(2) . . ?
N66 Ir51 N87 94.77(19) . . ?
N51 Ir51 N87 93.51(19) . . ?
N81 Ir51 N87 75.85(19) . . ?
F5 P1 F4 93.3(4) . . ?
F5 P1 F6 91.2(4) . . ?
F4 P1 F6 89.2(3) . . ?
F5 P1 F3 91.5(4) . . ?
F4 P1 F3 92.4(3) . . ?
F6 P1 F3 176.8(4) . . ?
F5 P1 F1 178.1(4) . . ?
F4 P1 F1 88.5(3) . . ?
F6 P1 F1 89.5(4) . . ?
F3 P1 F1 87.8(3) . . ?
F5 P1 F2 90.1(4) . . ?
F4 P1 F2 176.6(4) . . ?
F6 P1 F2 90.8(3) . . ?
F3 P1 F2 87.3(3) . . ?
F1 P1 F2 88.1(3) . . ?
F53 P51 F55 90.4(4) . . ?
F53 P51 F52 92.5(4) . . ?
F55 P51 F52 176.8(4) . . ?
F53 P51 F54 90.7(3) . . ?
F55 P51 F54 92.0(3) . . ?
F52 P51 F54 89.6(3) . . ?
F53 P51 F56 178.0(3) . . ?
F55 P51 F56 88.6(4) . . ?
F52 P51 F56 88.6(4) . . ?
F54 P51 F56 91.1(3) . . ?
F53 P51 F51 90.0(3) . . ?
F55 P51 F51 89.2(3) . . ?
F52 P51 F51 89.2(3) . . ?
F54 P51 F51 178.6(3) . . ?
F56 P51 F51 88.2(3) . . ?
F58 P52 F60 96.5(8) . . ?
F58 P52 F59 91.9(6) . . ?
F60 P52 F59 88.9(5) . . ?
F58 P52 F62 174.0(8) . . ?
F60 P52 F62 89.5(5) . . ?
F59 P52 F62 88.0(5) . . ?
F58 P52 F57 89.1(5) . . ?
F60 P52 F57 90.7(4) . . ?
F59 P52 F57 179.0(5) . . ?
F62 P52 F57 91.1(4) . . ?
F58 P52 F61 91.9(8) . . ?
F60 P52 F61 170.4(6) . . ?
F59 P52 F61 95.5(6) . . ?
F62 P52 F61 82.2(5) . . ?
F57 P52 F61 84.8(4) . . ?
C10 O10 C13 116.1(5) . . ?
C12 O12 C14 118.9(5) . . ?
C25 O25 C28 116.9(7) . . ?
C27 O27 C29 118.0(6) . . ?
C60 O60 C63 117.0(5) . . ?
C62 O62 C64 117.1(6) . . ?
C75 O75 C78 116.4(6) . . ?
C77 O77 C79 118.0(5) . . ?
C134 O133 C132 119.8(13) . . ?
C6 N1 C2 118.9(6) . . ?
C6 N1 Ir1 124.5(5) . . ?
C2 N1 Ir1 116.6(4) . . ?
C10 N9 C8 115.4(5) . . ?
C10 N11 C12 115.2(5) . . ?
C21 N16 C17 119.6(5) . . ?
C21 N16 Ir1 123.5(4) . . ?
C17 N16 Ir1 115.9(4) . . ?
C25 N24 C23 115.4(6) . . ?
C27 N26 C25 115.0(6) . . ?
C32 N31 C35 106.6(5) . . ?
C32 N31 Ir1 116.0(4) . . ?
C35 N31 Ir1 137.3(4) . . ?
C32 N33 C34 107.2(5) . . ?
C32 N33 C48 128.6(5) . . ?
C34 N33 C48 124.2(5) . . ?
C36 N37 C38 107.5(5) . . ?
C36 N37 Ir1 115.6(4) . . ?
C38 N37 Ir1 136.1(4) . . ?
C36 N40 C39 107.2(5) . . ?
C36 N40 C41 128.8(5) . . ?
C39 N40 C41 124.0(5) . . ?
C56 N51 C52 119.9(5) . . ?
C56 N51 Ir51 124.4(4) . . ?
C52 N51 Ir51 115.3(4) . . ?
C60 N59 C58 115.8(6) . . ?
C62 N61 C60 115.0(6) . . ?
C71 N66 C67 120.0(5) . . ?
C71 N66 Ir51 122.9(4) . . ?
C67 N66 Ir51 116.0(4) . . ?
C75 N74 C73 121.6(5) . . ?
C75 N74 H74 113(4) . . ?
C73 N74 H74 126(4) . . ?
C75 N76 C77 115.5(6) . . ?
C82 N81 C85 107.7(6) . . ?
C82 N81 Ir51 116.6(4) . . ?
C85 N81 Ir51 135.5(4) . . ?
C82 N83 C84 106.8(6) . . ?
C82 N83 C98 127.2(6) . . ?
C84 N83 C98 126.0(6) . . ?
C86 N87 C88 106.5(5) . . ?
C86 N87 Ir51 115.1(4) . . ?
C88 N87 Ir51 137.6(4) . . ?
C86 N90 C89 106.7(5) . . ?
C86 N90 C91 129.2(6) . . ?
C89 N90 C91 124.1(6) . . ?
N1 C2 C3 120.0(6) . . ?
N1 C2 C7 112.5(6) . . ?
C3 C2 C7 127.5(6) . . ?
C4 C3 C2 120.3(7) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 118.9(7) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 118.9(7) . . ?
C6 C5 C15 120.2(8) . . ?
C4 C5 C15 120.9(7) . . ?
N1 C6 C5 123.0(7) . . ?
N1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C8 C7 C12 117.6(6) . . ?
C8 C7 C2 114.8(6) . . ?
C12 C7 C2 127.5(6) . . ?
N9 C8 C7 120.5(6) . . ?
N9 C8 Ir1 123.2(4) . . ?
C7 C8 Ir1 116.2(4) . . ?
N9 C10 N11 129.3(6) . . ?
N9 C10 O10 117.9(6) . . ?
N11 C10 O10 112.8(5) . . ?
O12 C12 N11 119.2(6) . . ?
O12 C12 C7 119.1(6) . . ?
N11 C12 C7 121.7(6) . . ?
O10 C13 H13A 109.5 . . ?
O10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O12 C14 H14A 109.5 . . ?
O12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F16 C15 F17 108.1(14) . . ?
F16 C15 F15 107.5(12) . . ?
F17 C15 F15 103.5(9) . . ?
F16 C15 C5 113.3(8) . . ?
F17 C15 C5 112.4(11) . . ?
F15 C15 C5 111.4(12) . . ?
N16 C17 C18 119.9(6) . . ?
N16 C17 C22 112.9(5) . . ?
C18 C17 C22 127.2(6) . . ?
C19 C18 C17 119.3(7) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 120.1(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.1(7) . . ?
C21 C20 C30 121.0(7) . . ?
C19 C20 C30 119.8(6) . . ?
N16 C21 C20 121.9(7) . . ?
N16 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C23 C22 C27 116.4(6) . . ?
C23 C22 C17 116.0(6) . . ?
C27 C22 C17 127.6(6) . . ?
N24 C23 C22 121.5(6) . . ?
N24 C23 Ir1 123.4(5) . . ?
C22 C23 Ir1 115.1(5) . . ?
N24 C25 O25 119.4(7) . . ?
N24 C25 N26 128.2(7) . . ?
O25 C25 N26 112.3(7) . . ?
N26 C27 O27 117.9(6) . . ?
N26 C27 C22 123.1(7) . . ?
O27 C27 C22 119.0(6) . . ?
O25 C28 H28A 109.5 . . ?
O25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O27 C29 H29A 109.5 . . ?
O27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F30 C30 F31 107.1(7) . . ?
F30 C30 F32 107.2(7) . . ?
F31 C30 F32 105.7(6) . . ?
F30 C30 C20 113.0(6) . . ?
F31 C30 C20 112.9(7) . . ?
F32 C30 C20 110.5(7) . . ?
N31 C32 N33 110.3(5) . . ?
N31 C32 C36 116.3(5) . . ?
N33 C32 C36 133.5(6) . . ?
C35 C34 N33 106.6(6) . . ?
C35 C34 H34 126.7 . . ?
N33 C34 H34 126.7 . . ?
C34 C35 N31 109.3(6) . . ?
C34 C35 H35 125.3 . . ?
N31 C35 H35 125.3 . . ?
N37 C36 N40 109.4(5) . . ?
N37 C36 C32 115.8(5) . . ?
N40 C36 C32 134.7(6) . . ?
C39 C38 N37 107.9(6) . . ?
C39 C38 H38 126.1 . . ?
N37 C38 H38 126.1 . . ?
N40 C39 C38 107.9(6) . . ?
N40 C39 H39 126.0 . . ?
C38 C39 H39 126.0 . . ?
N40 C41 C42 113.1(5) . . ?
N40 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
N40 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C43 C42 C47 119.2(7) . . ?
C43 C42 C41 121.5(6) . . ?
C47 C42 C41 119.3(7) . . ?
C44 C43 C42 120.1(7) . . ?
C44 C43 C48 118.4(6) . . ?
C42 C43 C48 121.5(7) . . ?
C43 C44 C45 121.0(7) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 119.4(8) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C47 120.6(7) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C46 C47 C42 119.8(7) . . ?
C46 C47 H47 120.1 . . ?
C42 C47 H47 120.1 . . ?
N33 C48 C43 110.6(5) . . ?
N33 C48 H48A 109.5 . . ?
C43 C48 H48A 109.5 . . ?
N33 C48 H48B 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
N51 C52 C53 120.0(6) . . ?
N51 C52 C57 113.5(5) . . ?
C53 C52 C57 126.5(6) . . ?
C54 C53 C52 119.4(7) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C55 C54 C53 119.8(6) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 119.3(6) . . ?
C54 C55 C65 120.8(6) . . ?
C56 C55 C65 119.9(6) . . ?
N51 C56 C55 121.5(6) . . ?
N51 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C58 C57 C62 116.4(6) . . ?
C58 C57 C52 115.7(6) . . ?
C62 C57 C52 127.9(6) . . ?
N59 C58 C57 121.2(6) . . ?
N59 C58 Ir51 123.6(5) . . ?
C57 C58 Ir51 115.3(4) . . ?
N59 C60 N61 128.8(7) . . ?
N59 C60 O60 118.8(6) . . ?
N61 C60 O60 112.4(6) . . ?
N61 C62 O62 118.7(6) . . ?
N61 C62 C57 122.8(6) . . ?
O62 C62 C57 118.5(6) . . ?
O60 C63 H63A 109.5 . . ?
O60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O62 C64 H64A 109.5 . . ?
O62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
F67 C65 F65 106.8(7) . . ?
F67 C65 F66 106.0(6) . . ?
F65 C65 F66 106.7(7) . . ?
F67 C65 C55 112.1(6) . . ?
F65 C65 C55 112.9(6) . . ?
F66 C65 C55 111.8(7) . . ?
N66 C67 C68 120.6(6) . . ?
N66 C67 C72 113.3(5) . . ?
C68 C67 C72 125.9(6) . . ?
C69 C68 C67 118.7(6) . . ?
C69 C68 H68 120.6 . . ?
C67 C68 H68 120.6 . . ?
C68 C69 C70 119.9(6) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C71 C70 C69 118.8(6) . . ?
C71 C70 C80 121.5(6) . . ?
C69 C70 C80 119.6(6) . . ?
N66 C71 C70 121.9(6) . . ?
N66 C71 H71 119.0 . . ?
C70 C71 H71 119.0 . . ?
C77 C72 C73 118.3(6) . . ?
C77 C72 C67 127.0(6) . . ?
C73 C72 C67 114.6(5) . . ?
N74 C73 C72 115.8(6) . . ?
N74 C73 Ir51 128.5(4) . . ?
C72 C73 Ir51 115.7(4) . . ?
N76 C75 O75 121.4(6) . . ?
N76 C75 N74 125.0(6) . . ?
O75 C75 N74 113.6(6) . . ?
O77 C77 N76 117.5(6) . . ?
O77 C77 C72 118.8(6) . . ?
N76 C77 C72 123.6(6) . . ?
O75 C78 H78A 109.5 . . ?
O75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O77 C79 H79A 109.5 . . ?
O77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
F80 C80 F81 107.3(6) . . ?
F80 C80 F82 106.1(6) . . ?
F81 C80 F82 106.7(6) . . ?
F80 C80 C70 113.6(6) . . ?
F81 C80 C70 112.4(6) . . ?
F82 C80 C70 110.4(6) . . ?
N81 C82 N83 109.6(6) . . ?
N81 C82 C86 116.0(6) . . ?
N83 C82 C86 134.4(6) . . ?
C85 C84 N83 108.1(6) . . ?
C85 C84 H84 125.9 . . ?
N83 C84 H84 125.9 . . ?
C84 C85 N81 107.8(6) . . ?
C84 C85 H85 126.1 . . ?
N81 C85 H85 126.1 . . ?
N87 C86 N90 110.4(5) . . ?
N87 C86 C82 115.6(5) . . ?
N90 C86 C82 134.0(6) . . ?
C89 C88 N87 108.8(6) . . ?
C89 C88 H88 125.6 . . ?
N87 C88 H88 125.6 . . ?
C88 C89 N90 107.7(6) . . ?
C88 C89 H89 126.2 . . ?
N90 C89 H89 126.2 . . ?
N90 C91 C92 111.7(6) . . ?
N90 C91 H91A 109.3 . . ?
C92 C91 H91A 109.3 . . ?
N90 C91 H91B 109.3 . . ?
C92 C91 H91B 109.3 . . ?
H91A C91 H91B 107.9 . . ?
C97 C92 C93 118.8(8) . . ?
C97 C92 C91 120.2(8) . . ?
C93 C92 C91 121.0(7) . . ?
C92 C93 C94 119.4(8) . . ?
C92 C93 C98 121.4(7) . . ?
C94 C93 C98 119.2(8) . . ?
C95 C94 C93 120.4(9) . . ?
C95 C94 H94 119.8 . . ?
C93 C94 H94 119.8 . . ?
C94 C95 C96 120.7(10) . . ?
C94 C95 H95 119.7 . . ?
C96 C95 H95 119.7 . . ?
C95 C96 C97 119.8(9) . . ?
C95 C96 H96 120.1 . . ?
C97 C96 H96 120.1 . . ?
C96 C97 C92 120.9(9) . . ?
C96 C97 H97 119.5 . . ?
C92 C97 H97 119.5 . . ?
N83 C98 C93 109.9(6) . . ?
N83 C98 H98A 109.7 . . ?
C93 C98 H98A 109.7 . . ?
N83 C98 H98B 109.7 . . ?
C93 C98 H98B 109.7 . . ?
H98A C98 H98B 108.2 . . ?
N101 C102 C103 172(3) . . ?
C102 C103 H10A 109.5 . . ?
C102 C103 H10B 109.5 . . ?
H10A C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
N111 C112 C113 177.1(19) . . ?
C112 C113 H11A 109.5 . . ?
C112 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C112 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
N121 C122 C123 175(4) . . ?
C122 C123 H12A 109.5 . . ?
C122 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
C122 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C132 C131 H13D 109.5 . . ?
C132 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C132 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
O133 C132 C131 115.1(15) . . ?
O133 C132 H13G 108.5 . . ?
C131 C132 H13G 108.5 . . ?
O133 C132 H13H 108.5 . . ?
C131 C132 H13H 108.5 . . ?
H13G C132 H13H 107.5 . . ?
O133 C134 C135 119.0(15) . . ?
O133 C134 H13I 107.6 . . ?
C135 C134 H13I 107.6 . . ?
O133 C134 H13J 107.6 . . ?
C135 C134 H13J 107.6 . . ?
H13I C134 H13J 107.0 . . ?
C134 C135 H13K 109.5 . . ?
C134 C135 H13L 109.5 . . ?
H13K C135 H13L 109.5 . . ?
C134 C135 H13M 109.5 . . ?
H13K C135 H13M 109.5 . . ?
H13L C135 H13M 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 -2.6(11) . . . . ?
Ir1 N1 C2 C3 -179.9(6) . . . . ?
C6 N1 C2 C7 176.4(6) . . . . ?
Ir1 N1 C2 C7 -0.9(7) . . . . ?
N1 C2 C3 C4 2.3(13) . . . . ?
C7 C2 C3 C4 -176.6(8) . . . . ?
C2 C3 C4 C5 0.2(15) . . . . ?
C3 C4 C5 C6 -2.3(15) . . . . ?
C3 C4 C5 C15 178.2(12) . . . . ?
C2 N1 C6 C5 0.5(12) . . . . ?
Ir1 N1 C6 C5 177.5(7) . . . . ?
C4 C5 C6 N1 2.0(15) . . . . ?
C15 C5 C6 N1 -178.5(11) . . . . ?
N1 C2 C7 C8 -0.3(8) . . . . ?
C3 C2 C7 C8 178.6(8) . . . . ?
N1 C2 C7 C12 -177.4(6) . . . . ?
C3 C2 C7 C12 1.5(12) . . . . ?
C10 N9 C8 C7 2.5(9) . . . . ?
C10 N9 C8 Ir1 180.0(5) . . . . ?
C12 C7 C8 N9 -3.6(9) . . . . ?
C2 C7 C8 N9 179.1(6) . . . . ?
C12 C7 C8 Ir1 178.8(5) . . . . ?
C2 C7 C8 Ir1 1.4(8) . . . . ?
C8 N9 C10 N11 2.2(10) . . . . ?
C8 N9 C10 O10 -178.9(6) . . . . ?
C12 N11 C10 N9 -5.4(10) . . . . ?
C12 N11 C10 O10 175.6(6) . . . . ?
C13 O10 C10 N9 2.6(10) . . . . ?
C13 O10 C10 N11 -178.3(7) . . . . ?
C14 O12 C12 N11 9.5(10) . . . . ?
C14 O12 C12 C7 -172.1(7) . . . . ?
C10 N11 C12 O12 -177.7(6) . . . . ?
C10 N11 C12 C7 3.9(9) . . . . ?
C8 C7 C12 O12 -178.2(6) . . . . ?
C2 C7 C12 O12 -1.2(11) . . . . ?
C8 C7 C12 N11 0.2(10) . . . . ?
C2 C7 C12 N11 177.2(6) . . . . ?
C6 C5 C15 F16 -5(2) . . . . ?
C4 C5 C15 F16 174.2(12) . . . . ?
C6 C5 C15 F17 117.6(12) . . . . ?
C4 C5 C15 F17 -62.9(17) . . . . ?
C6 C5 C15 F15 -126.8(11) . . . . ?
C4 C5 C15 F15 52.7(17) . . . . ?
C21 N16 C17 C18 -2.8(9) . . . . ?
Ir1 N16 C17 C18 -171.5(5) . . . . ?
C21 N16 C17 C22 176.6(5) . . . . ?
Ir1 N16 C17 C22 7.9(7) . . . . ?
N16 C17 C18 C19 3.4(10) . . . . ?
C22 C17 C18 C19 -175.9(6) . . . . ?
C17 C18 C19 C20 -1.8(10) . . . . ?
C18 C19 C20 C21 -0.4(10) . . . . ?
C18 C19 C20 C30 175.5(7) . . . . ?
C17 N16 C21 C20 0.6(9) . . . . ?
Ir1 N16 C21 C20 168.5(5) . . . . ?
C19 C20 C21 N16 1.0(10) . . . . ?
C30 C20 C21 N16 -174.9(6) . . . . ?
N16 C17 C22 C23 -4.6(8) . . . . ?
C18 C17 C22 C23 174.8(6) . . . . ?
N16 C17 C22 C27 177.8(6) . . . . ?
C18 C17 C22 C27 -2.9(11) . . . . ?
C25 N24 C23 C22 1.3(9) . . . . ?
C25 N24 C23 Ir1 179.4(5) . . . . ?
C27 C22 C23 N24 -4.7(9) . . . . ?
C17 C22 C23 N24 177.4(5) . . . . ?
C27 C22 C23 Ir1 177.0(5) . . . . ?
C17 C22 C23 Ir1 -0.9(7) . . . . ?
C23 N24 C25 O25 -179.0(6) . . . . ?
C23 N24 C25 N26 4.9(10) . . . . ?
C28 O25 C25 N24 7.9(11) . . . . ?
C28 O25 C25 N26 -175.3(7) . . . . ?
C27 N26 C25 N24 -6.7(11) . . . . ?
C27 N26 C25 O25 176.9(6) . . . . ?
C25 N26 C27 O27 -178.3(6) . . . . ?
C25 N26 C27 C22 2.5(10) . . . . ?
C29 O27 C27 N26 2.4(11) . . . . ?
C29 O27 C27 C22 -178.4(8) . . . . ?
C23 C22 C27 N26 2.7(10) . . . . ?
C17 C22 C27 N26 -179.7(6) . . . . ?
C23 C22 C27 O27 -176.5(6) . . . . ?
C17 C22 C27 O27 1.1(11) . . . . ?
C21 C20 C30 F30 -4.3(10) . . . . ?
C19 C20 C30 F30 179.9(7) . . . . ?
C21 C20 C30 F31 -126.1(7) . . . . ?
C19 C20 C30 F31 58.1(9) . . . . ?
C21 C20 C30 F32 115.9(8) . . . . ?
C19 C20 C30 F32 -60.0(10) . . . . ?
C35 N31 C32 N33 -0.1(7) . . . . ?
Ir1 N31 C32 N33 177.2(4) . . . . ?
C35 N31 C32 C36 178.8(5) . . . . ?
Ir1 N31 C32 C36 -3.8(7) . . . . ?
C34 N33 C32 N31 -0.1(7) . . . . ?
C48 N33 C32 N31 -178.3(6) . . . . ?
C34 N33 C32 C36 -178.9(7) . . . . ?
C48 N33 C32 C36 3.0(11) . . . . ?
C32 N33 C34 C35 0.4(7) . . . . ?
C48 N33 C34 C35 178.6(6) . . . . ?
N33 C34 C35 N31 -0.5(8) . . . . ?
C32 N31 C35 C34 0.4(7) . . . . ?
Ir1 N31 C35 C34 -176.1(5) . . . . ?
C38 N37 C36 N40 1.9(7) . . . . ?
Ir1 N37 C36 N40 -169.4(4) . . . . ?
C38 N37 C36 C32 179.6(5) . . . . ?
Ir1 N37 C36 C32 8.3(7) . . . . ?
C39 N40 C36 N37 -1.2(7) . . . . ?
C41 N40 C36 N37 178.5(6) . . . . ?
C39 N40 C36 C32 -178.3(7) . . . . ?
C41 N40 C36 C32 1.4(12) . . . . ?
N31 C32 C36 N37 -3.0(8) . . . . ?
N33 C32 C36 N37 175.6(6) . . . . ?
N31 C32 C36 N40 173.9(7) . . . . ?
N33 C32 C36 N40 -7.4(13) . . . . ?
C36 N37 C38 C39 -1.9(8) . . . . ?
Ir1 N37 C38 C39 166.8(5) . . . . ?
C36 N40 C39 C38 0.0(8) . . . . ?
C41 N40 C39 C38 -179.7(6) . . . . ?
N37 C38 C39 N40 1.1(8) . . . . ?
C36 N40 C41 C42 -54.8(9) . . . . ?
C39 N40 C41 C42 124.8(7) . . . . ?
N40 C41 C42 C43 83.9(8) . . . . ?
N40 C41 C42 C47 -96.1(7) . . . . ?
C47 C42 C43 C44 -0.2(10) . . . . ?
C41 C42 C43 C44 179.8(6) . . . . ?
C47 C42 C43 C48 177.9(6) . . . . ?
C41 C42 C43 C48 -2.1(10) . . . . ?
C42 C43 C44 C45 -0.2(11) . . . . ?
C48 C43 C44 C45 -178.4(7) . . . . ?
C43 C44 C45 C46 -0.3(13) . . . . ?
C44 C45 C46 C47 1.3(13) . . . . ?
C45 C46 C47 C42 -1.8(13) . . . . ?
C43 C42 C47 C46 1.2(11) . . . . ?
C41 C42 C47 C46 -178.8(7) . . . . ?
C32 N33 C48 C43 61.6(9) . . . . ?
C34 N33 C48 C43 -116.3(7) . . . . ?
C44 C43 C48 N33 92.4(7) . . . . ?
C42 C43 C48 N33 -85.6(8) . . . . ?
C56 N51 C52 C53 3.2(9) . . . . ?
Ir51 N51 C52 C53 176.1(5) . . . . ?
C56 N51 C52 C57 -176.2(6) . . . . ?
Ir51 N51 C52 C57 -3.3(7) . . . . ?
N51 C52 C53 C54 -3.2(10) . . . . ?
C57 C52 C53 C54 176.1(7) . . . . ?
C52 C53 C54 C55 1.0(11) . . . . ?
C53 C54 C55 C56 1.3(11) . . . . ?
C53 C54 C55 C65 -176.9(7) . . . . ?
C52 N51 C56 C55 -0.9(10) . . . . ?
Ir51 N51 C56 C55 -173.1(5) . . . . ?
C54 C55 C56 N51 -1.3(10) . . . . ?
C65 C55 C56 N51 176.9(6) . . . . ?
N51 C52 C57 C58 2.4(9) . . . . ?
C53 C52 C57 C58 -177.0(7) . . . . ?
N51 C52 C57 C62 -177.8(7) . . . . ?
C53 C52 C57 C62 2.8(13) . . . . ?
C60 N59 C58 C57 0.9(10) . . . . ?
C60 N59 C58 Ir51 -179.2(6) . . . . ?
C62 C57 C58 N59 -0.2(11) . . . . ?
C52 C57 C58 N59 179.6(6) . . . . ?
C62 C57 C58 Ir51 179.9(6) . . . . ?
C52 C57 C58 Ir51 -0.3(8) . . . . ?
C58 N59 C60 N61 -1.4(13) . . . . ?
C58 N59 C60 O60 178.8(7) . . . . ?
C62 N61 C60 N59 1.0(14) . . . . ?
C62 N61 C60 O60 -179.2(8) . . . . ?
C63 O60 C60 N59 -1.9(13) . . . . ?
C63 O60 C60 N61 178.2(8) . . . . ?
C60 N61 C62 O62 -179.8(8) . . . . ?
C60 N61 C62 C57 -0.2(13) . . . . ?
C64 O62 C62 N61 5.2(13) . . . . ?
C64 O62 C62 C57 -174.4(9) . . . . ?
C58 C57 C62 N61 -0.2(12) . . . . ?
C52 C57 C62 N61 -180.0(8) . . . . ?
C58 C57 C62 O62 179.4(7) . . . . ?
C52 C57 C62 O62 -0.4(13) . . . . ?
C54 C55 C65 F67 -49.3(10) . . . . ?
C56 C55 C65 F67 132.5(7) . . . . ?
C54 C55 C65 F65 -170.0(7) . . . . ?
C56 C55 C65 F65 11.8(11) . . . . ?
C54 C55 C65 F66 69.6(9) . . . . ?
C56 C55 C65 F66 -108.6(8) . . . . ?
C71 N66 C67 C68 -0.2(9) . . . . ?
Ir51 N66 C67 C68 -168.9(5) . . . . ?
C71 N66 C67 C72 175.9(5) . . . . ?
Ir51 N66 C67 C72 7.1(6) . . . . ?
N66 C67 C68 C69 1.2(9) . . . . ?
C72 C67 C68 C69 -174.4(6) . . . . ?
C67 C68 C69 C70 -0.5(10) . . . . ?
C68 C69 C70 C71 -1.1(10) . . . . ?
C68 C69 C70 C80 176.7(6) . . . . ?
C67 N66 C71 C70 -1.4(9) . . . . ?
Ir51 N66 C71 C70 166.5(5) . . . . ?
C69 C70 C71 N66 2.1(10) . . . . ?
C80 C70 C71 N66 -175.7(6) . . . . ?
N66 C67 C72 C77 175.6(6) . . . . ?
C68 C67 C72 C77 -8.6(10) . . . . ?
N66 C67 C72 C73 -6.7(7) . . . . ?
C68 C67 C72 C73 169.1(6) . . . . ?
C75 N74 C73 C72 -0.2(8) . . . . ?
C75 N74 C73 Ir51 179.8(5) . . . . ?
C77 C72 C73 N74 1.2(8) . . . . ?
C67 C72 C73 N74 -176.7(5) . . . . ?
C77 C72 C73 Ir51 -178.9(4) . . . . ?
C67 C72 C73 Ir51 3.2(7) . . . . ?
C77 N76 C75 O75 179.3(6) . . . . ?
C77 N76 C75 N74 -2.5(10) . . . . ?
C78 O75 C75 N76 -6.4(10) . . . . ?
C78 O75 C75 N74 175.2(7) . . . . ?
C73 N74 C75 N76 1.0(10) . . . . ?
C73 N74 C75 O75 179.3(6) . . . . ?
C79 O77 C77 N76 -2.6(9) . . . . ?
C79 O77 C77 C72 177.5(6) . . . . ?
C75 N76 C77 O77 -176.4(6) . . . . ?
C75 N76 C77 C72 3.5(9) . . . . ?
C73 C72 C77 O77 177.0(5) . . . . ?
C67 C72 C77 O77 -5.4(9) . . . . ?
C73 C72 C77 N76 -2.9(9) . . . . ?
C67 C72 C77 N76 174.6(6) . . . . ?
C71 C70 C80 F80 -122.4(7) . . . . ?
C69 C70 C80 F80 59.9(9) . . . . ?
C71 C70 C80 F81 -0.3(10) . . . . ?
C69 C70 C80 F81 -178.0(6) . . . . ?
C71 C70 C80 F82 118.7(7) . . . . ?
C69 C70 C80 F82 -59.0(9) . . . . ?
C85 N81 C82 N83 0.3(7) . . . . ?
Ir51 N81 C82 N83 176.0(4) . . . . ?
C85 N81 C82 C86 179.0(6) . . . . ?
Ir51 N81 C82 C86 -5.4(7) . . . . ?
C84 N83 C82 N81 0.2(8) . . . . ?
C98 N83 C82 N81 -176.7(6) . . . . ?
C84 N83 C82 C86 -178.1(7) . . . . ?
C98 N83 C82 C86 5.0(12) . . . . ?
C82 N83 C84 C85 -0.7(8) . . . . ?
C98 N83 C84 C85 176.3(7) . . . . ?
N83 C84 C85 N81 0.9(8) . . . . ?
C82 N81 C85 C84 -0.8(8) . . . . ?
Ir51 N81 C85 C84 -175.2(5) . . . . ?
C88 N87 C86 N90 0.5(7) . . . . ?
Ir51 N87 C86 N90 -170.8(4) . . . . ?
C88 N87 C86 C82 179.1(5) . . . . ?
Ir51 N87 C86 C82 7.8(7) . . . . ?
C89 N90 C86 N87 -0.9(8) . . . . ?
C91 N90 C86 N87 175.9(7) . . . . ?
C89 N90 C86 C82 -179.1(7) . . . . ?
C91 N90 C86 C82 -2.3(12) . . . . ?
N81 C82 C86 N87 -1.7(8) . . . . ?
N83 C82 C86 N87 176.5(7) . . . . ?
N81 C82 C86 N90 176.5(7) . . . . ?
N83 C82 C86 N90 -5.3(13) . . . . ?
C86 N87 C88 C89 0.0(7) . . . . ?
Ir51 N87 C88 C89 168.4(5) . . . . ?
N87 C88 C89 N90 -0.6(8) . . . . ?
C86 N90 C89 C88 0.9(8) . . . . ?
C91 N90 C89 C88 -176.2(7) . . . . ?
C86 N90 C91 C92 -54.0(10) . . . . ?
C89 N90 C91 C92 122.3(7) . . . . ?
N90 C91 C92 C97 -94.9(8) . . . . ?
N90 C91 C92 C93 84.6(8) . . . . ?
C97 C92 C93 C94 1.4(10) . . . . ?
C91 C92 C93 C94 -178.1(6) . . . . ?
C97 C92 C93 C98 178.6(7) . . . . ?
C91 C92 C93 C98 -0.9(10) . . . . ?
C92 C93 C94 C95 -0.9(11) . . . . ?
C98 C93 C94 C95 -178.2(7) . . . . ?
C93 C94 C95 C96 0.3(13) . . . . ?
C94 C95 C96 C97 -0.1(14) . . . . ?
C95 C96 C97 C92 0.6(13) . . . . ?
C93 C92 C97 C96 -1.2(11) . . . . ?
C91 C92 C97 C96 178.3(7) . . . . ?
C82 N83 C98 C93 59.5(9) . . . . ?
C84 N83 C98 C93 -116.9(8) . . . . ?
C92 C93 C98 N83 -87.7(8) . . . . ?
C94 C93 C98 N83 89.5(8) . . . . ?
C134 O133 C132 C131 -179.8(18) . . . . ?
C132 O133 C134 C135 179.5(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N74 H74 N11 0.96(4) 1.98(5) 2.914(7) 163(5) .

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



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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1546697'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;
_audit_creation_date             2016-06-15
_audit_creation_method           'by CrystalStructure 4.1'

# start Validation Reply Form
_vrf_RINTA01_3                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: All crystals were of poor-quality, and multiple attempts at
 data-collection produced low-quality data. The best available data was
 selected.
;

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

_chemical_formula_sum            'C47 H54.5 F12 Ir N12.5 O5 P2'
_chemical_formula_moiety         
'C38 H37 Ir N10 O4, 2(F6 P), C4 H10 O, 2.5(C2 H3 N)'
_chemical_formula_weight         1356.68
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        I2/a
_space_group_name_Hall           '-I 2ya'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
#------------------------------------------------------------------------------
_cell_length_a                   28.958(11)
_cell_length_b                   13.786(6)
_cell_length_c                   30.357(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.07(3)
_cell_angle_gamma                90.0000
_cell_volume                     10978(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2277
_cell_measurement_theta_min      1.60
_cell_measurement_theta_max      25.20
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5432.00
_exptl_absorpt_coefficient_mu    2.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_T_max  0.949

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            43322
_diffrn_reflns_av_R_equivalents  0.2646
_diffrn_reflns_theta_max         25.335
_diffrn_reflns_theta_min         1.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9801
_reflns_number_gt                5912
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0847
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         9801
_refine_ls_number_parameters     733
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0099P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         1.48
_refine_diff_density_min         -1.97
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.61426(2) 0.53916(2) 0.66078(2) 0.01879(8) Uani 1 1 d . . . . .
P1 P 0.37668(8) 0.44632(17) 0.61914(7) 0.0372(5) Uani 1 1 d . . . . .
P2 P 0.54874(8) 0.13688(16) 0.60908(7) 0.0353(5) Uani 1 1 d . . . . .
F1 F 0.33063(19) 0.4972(4) 0.62499(19) 0.0719(17) Uani 1 1 d . . . . .
F2 F 0.4037(2) 0.5489(4) 0.62474(17) 0.0683(15) Uani 1 1 d . . . . .
F3 F 0.40354(18) 0.4321(4) 0.67628(15) 0.0662(16) Uani 1 1 d . . . . .
F4 F 0.4232(2) 0.3947(4) 0.6144(2) 0.0760(17) Uani 1 1 d . . . . .
F5 F 0.3501(2) 0.3429(4) 0.6139(2) 0.0735(17) Uani 1 1 d . . . . .
F6 F 0.3496(2) 0.4607(5) 0.56215(15) 0.0750(17) Uani 1 1 d . . . . .
F7 F 0.55848(17) 0.2134(4) 0.65190(15) 0.0498(13) Uani 1 1 d . . . . .
F8 F 0.58646(18) 0.1961(4) 0.59305(18) 0.0599(15) Uani 1 1 d . . . . .
F9 F 0.59425(19) 0.0720(4) 0.64469(17) 0.0700(16) Uani 1 1 d . . . . .
F10 F 0.53847(18) 0.0611(3) 0.56626(15) 0.0509(13) Uani 1 1 d . . . . .
F11 F 0.50958(18) 0.0792(4) 0.62437(16) 0.0537(13) Uani 1 1 d . . . . .
F12 F 0.50231(17) 0.2023(3) 0.57304(15) 0.0466(12) Uani 1 1 d . . . . .
O10 O 0.6222(2) 0.2602(4) 0.78052(17) 0.0366(13) Uani 1 1 d . . . . .
O12 O 0.70619(18) 0.2041(4) 0.68490(17) 0.0330(12) Uani 1 1 d . . . . .
O25 O 0.80897(17) 0.6155(4) 0.76158(16) 0.0323(12) Uani 1 1 d . . . . .
O27 O 0.70484(17) 0.7128(4) 0.82948(16) 0.0343(13) Uani 1 1 d . . . . .
O83 O 0.7369(3) 0.0990(7) 0.5999(3) 0.091(3) Uani 1 1 d . . . . .
N1 N 0.65336(19) 0.4821(4) 0.62419(17) 0.0196(13) Uani 1 1 d . . . . .
N9 N 0.6194(2) 0.3711(4) 0.72631(19) 0.0222(13) Uani 1 1 d D . . . .
H9 H 0.600(2) 0.410(4) 0.738(2) 0.027(19) Uiso 1 1 d D . . . .
N11 N 0.6655(2) 0.2270(4) 0.73422(19) 0.0255(14) Uani 1 1 d . . . . .
N16 N 0.58173(19) 0.5942(4) 0.70406(17) 0.0204(13) Uani 1 1 d . . . . .
N24 N 0.72388(19) 0.5791(4) 0.71852(19) 0.0223(13) Uani 1 1 d . . . . .
N26 N 0.7573(2) 0.6633(4) 0.79493(19) 0.0248(14) Uani 1 1 d . . . . .
N31 N 0.5973(2) 0.6755(4) 0.62599(19) 0.0225(13) Uani 1 1 d . . . . .
N33 N 0.54392(19) 0.7780(4) 0.57315(18) 0.0214(13) Uani 1 1 d . . . . .
N37 N 0.54319(19) 0.5172(4) 0.59798(18) 0.0201(13) Uani 1 1 d . . . . .
N40 N 0.4755(2) 0.5757(4) 0.53666(19) 0.0263(14) Uani 1 1 d . . . . .
N51 N 0.5519(3) 0.4293(6) 0.7747(3) 0.051(2) Uani 1 1 d . . . . .
N61 N 0.6197(4) 0.7207(7) 0.5162(3) 0.082(3) Uani 1 1 d . . . . .
N71 N 0.7500 0.8681(16) 0.5000 0.124(6) Uani 1 2 d S T P . .
C2 C 0.6737(2) 0.3928(6) 0.6376(2) 0.0262(17) Uani 1 1 d . . . . .
C3 C 0.7019(3) 0.3491(6) 0.6156(2) 0.0299(18) Uani 1 1 d . . . . .
H3 H 0.7151 0.2855 0.6248 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7106(3) 0.3996(6) 0.5799(2) 0.0263(17) Uani 1 1 d . . . . .
C5 C 0.6899(3) 0.4899(6) 0.5676(2) 0.0298(19) Uani 1 1 d . . . . .
H5 H 0.6950 0.5258 0.5433 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6619(3) 0.5295(6) 0.5897(2) 0.0272(17) Uani 1 1 d . . . . .
H6 H 0.6480 0.5926 0.5803 0.033 Uiso 1 1 calc R U . . .
C7 C 0.6603(3) 0.3509(5) 0.6759(2) 0.0228(16) Uani 1 1 d . . . . .
C8 C 0.6316(2) 0.4095(5) 0.6904(2) 0.0205(16) Uani 1 1 d . . . . .
C10 C 0.6369(3) 0.2840(6) 0.7460(2) 0.0272(17) Uani 1 1 d . . . . .
C12 C 0.6770(3) 0.2609(6) 0.6984(3) 0.0289(18) Uani 1 1 d . . . . .
C13 C 0.6397(3) 0.1685(6) 0.8053(3) 0.048(2) Uani 1 1 d . . . . .
H13A H 0.6769 0.1648 0.8179 0.058 Uiso 1 1 calc R U . . .
H13B H 0.6243 0.1151 0.7824 0.058 Uiso 1 1 calc R U . . .
H13C H 0.6298 0.1634 0.8323 0.058 Uiso 1 1 calc R U . . .
C14 C 0.7191(3) 0.1078(6) 0.7057(3) 0.037(2) Uani 1 1 d . . . . .
H14A H 0.6878 0.0704 0.6977 0.045 Uiso 1 1 calc R U . . .
H14B H 0.7379 0.1129 0.7411 0.045 Uiso 1 1 calc R U . . .
H14C H 0.7404 0.0751 0.6922 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7421(3) 0.3522(6) 0.5570(3) 0.041(2) Uani 1 1 d . . . . .
H15A H 0.7718 0.3927 0.5625 0.050 Uiso 1 1 calc R U . . .
H15B H 0.7214 0.3448 0.5220 0.050 Uiso 1 1 calc R U . . .
H15C H 0.7535 0.2882 0.5717 0.050 Uiso 1 1 calc R U . . .
C17 C 0.6139(2) 0.6360(5) 0.7464(2) 0.0257(17) Uani 1 1 d . . . . .
C18 C 0.5949(3) 0.6801(5) 0.7766(3) 0.0283(17) Uani 1 1 d . . . . .
H18 H 0.6175 0.7114 0.8056 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5431(3) 0.6785(6) 0.7646(2) 0.0300(18) Uani 1 1 d . . . . .
C20 C 0.5111(3) 0.6361(6) 0.7211(3) 0.0317(19) Uani 1 1 d . . . . .
H20 H 0.4753 0.6361 0.7114 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5311(3) 0.5937(5) 0.6919(2) 0.0261(17) Uani 1 1 d . . . . .
H21 H 0.5087 0.5635 0.6624 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6678(2) 0.6325(5) 0.7537(2) 0.0196(16) Uani 1 1 d . . . . .
C23 C 0.6765(2) 0.5865(5) 0.7171(2) 0.0202(16) Uani 1 1 d . . . . .
C25 C 0.7607(3) 0.6175(5) 0.7572(2) 0.0249(16) Uani 1 1 d . . . . .
C27 C 0.7103(3) 0.6691(5) 0.7926(2) 0.0259(17) Uani 1 1 d . . . . .
C28 C 0.8185(3) 0.5648(7) 0.7241(3) 0.044(2) Uani 1 1 d . . . . .
H28A H 0.7960 0.5908 0.6921 0.053 Uiso 1 1 calc R U . . .
H28B H 0.8118 0.4954 0.7253 0.053 Uiso 1 1 calc R U . . .
H28C H 0.8541 0.5742 0.7297 0.053 Uiso 1 1 calc R U . . .
C29 C 0.7501(3) 0.7497(7) 0.8685(3) 0.048(2) Uani 1 1 d . . . . .
H29A H 0.7649 0.8008 0.8561 0.057 Uiso 1 1 calc R U . . .
H29B H 0.7748 0.6971 0.8821 0.057 Uiso 1 1 calc R U . . .
H29C H 0.7413 0.7765 0.8939 0.057 Uiso 1 1 calc R U . . .
C30 C 0.5227(3) 0.7195(6) 0.7991(3) 0.039(2) Uani 1 1 d . . . . .
H30A H 0.5454 0.7709 0.8188 0.047 Uiso 1 1 calc R U . . .
H30B H 0.5208 0.6678 0.8205 0.047 Uiso 1 1 calc R U . . .
H30C H 0.4885 0.7463 0.7804 0.047 Uiso 1 1 calc R U . . .
C32 C 0.5518(2) 0.6844(5) 0.5877(2) 0.0191(15) Uani 1 1 d . . . . .
C34 C 0.5865(3) 0.8300(6) 0.6040(3) 0.0306(18) Uani 1 1 d . . . . .
H34 H 0.5921 0.8976 0.6027 0.037 Uiso 1 1 calc R U . . .
C35 C 0.6184(3) 0.7660(6) 0.6362(3) 0.0302(18) Uani 1 1 d . . . . .
H35 H 0.6505 0.7815 0.6619 0.036 Uiso 1 1 calc R U . . .
C36 C 0.5221(3) 0.5957(5) 0.5726(2) 0.0230(17) Uani 1 1 d . . . . .
C38 C 0.5091(3) 0.4420(6) 0.5788(2) 0.0281(18) Uani 1 1 d . . . . .
H38 H 0.5138 0.3768 0.5900 0.034 Uiso 1 1 calc R U . . .
C39 C 0.4671(3) 0.4784(5) 0.5407(2) 0.0280(18) Uani 1 1 d . . . . .
H39 H 0.4375 0.4430 0.5207 0.034 Uiso 1 1 calc R U . . .
C41 C 0.4375(3) 0.6430(5) 0.5030(2) 0.0309(18) Uani 1 1 d . . . . .
H41A H 0.4063 0.6064 0.4827 0.037 Uiso 1 1 calc R U . . .
H41B H 0.4511 0.6722 0.4812 0.037 Uiso 1 1 calc R U . . .
C42 C 0.4240(3) 0.7220(6) 0.5291(2) 0.0296(18) Uani 1 1 d . . . . .
C43 C 0.4518(3) 0.8088(6) 0.5424(3) 0.0291(18) Uani 1 1 d . . . . .
C44 C 0.4390(3) 0.8798(6) 0.5670(3) 0.0357(19) Uani 1 1 d . . . . .
H44 H 0.4582 0.9382 0.5758 0.043 Uiso 1 1 calc R U . . .
C45 C 0.3988(3) 0.8669(8) 0.5787(3) 0.056(3) Uani 1 1 d . . . . .
H45 H 0.3894 0.9168 0.5949 0.068 Uiso 1 1 calc R U . . .
C46 C 0.3716(3) 0.7800(8) 0.5668(3) 0.053(2) Uani 1 1 d . . . . .
H46 H 0.3444 0.7698 0.5760 0.063 Uiso 1 1 calc R U . . .
C47 C 0.3839(3) 0.7095(6) 0.5421(3) 0.037(2) Uani 1 1 d . . . . .
H47 H 0.3647 0.6511 0.5337 0.044 Uiso 1 1 calc R U . . .
C48 C 0.4991(3) 0.8224(6) 0.5335(2) 0.0315(18) Uani 1 1 d . . . . .
H48A H 0.4937 0.7920 0.5022 0.038 Uiso 1 1 calc R U . . .
H48B H 0.5053 0.8925 0.5315 0.038 Uiso 1 1 calc R U . . .
C52 C 0.5190(3) 0.4203(6) 0.7850(3) 0.041(2) Uani 1 1 d . . . . .
C53 C 0.4747(3) 0.4084(8) 0.7953(3) 0.062(3) Uani 1 1 d . . . . .
H53A H 0.4834 0.3662 0.8237 0.074 Uiso 1 1 calc R U . . .
H53B H 0.4468 0.3791 0.7672 0.074 Uiso 1 1 calc R U . . .
H53C H 0.4638 0.4719 0.8020 0.074 Uiso 1 1 calc R U . . .
C62 C 0.6169(4) 0.7688(7) 0.4853(4) 0.053(2) Uani 1 1 d . . . . .
C63 C 0.6130(4) 0.8327(8) 0.4453(3) 0.064(3) Uani 1 1 d . . . . .
H63A H 0.6413 0.8789 0.4570 0.077 Uiso 1 1 calc R U . . .
H63B H 0.5806 0.8681 0.4334 0.077 Uiso 1 1 calc R U . . .
H63C H 0.6143 0.7938 0.4189 0.077 Uiso 1 1 calc R U . . .
C72 C 0.7500 0.7846(18) 0.5000 0.075(5) Uani 1 2 d S T P . .
C73 C 0.7500 0.6805(13) 0.5000 0.076(5) Uani 1 2 d S T P . .
H73A H 0.7841 0.6568 0.5063 0.091 Uiso 0.5 1 calc R U P . .
H73B H 0.7254 0.6568 0.4683 0.091 Uiso 0.5 1 calc R U P . .
H73C H 0.7404 0.6568 0.5254 0.091 Uiso 0.5 1 calc R U P . .
C81 C 0.6581(5) 0.0125(10) 0.5602(4) 0.099(4) Uani 1 1 d . . . . .
H81A H 0.6548 0.0127 0.5910 0.118 Uiso 1 1 calc R U . . .
H81B H 0.6754 -0.0471 0.5578 0.118 Uiso 1 1 calc R U . . .
H81C H 0.6242 0.0153 0.5330 0.118 Uiso 1 1 calc R U . . .
C82 C 0.6867(5) 0.0931(11) 0.5583(5) 0.102(4) Uani 1 1 d . . . . .
H82A H 0.6672 0.1528 0.5573 0.123 Uiso 1 1 calc R U . . .
H82B H 0.6915 0.0903 0.5280 0.123 Uiso 1 1 calc R U . . .
C84 C 0.7723(5) 0.0369(11) 0.5974(4) 0.091(4) Uani 1 1 d . . . . .
H84A H 0.7795 0.0545 0.5693 0.109 Uiso 1 1 calc R U . . .
H84B H 0.7585 -0.0300 0.5922 0.109 Uiso 1 1 calc R U . . .
C85 C 0.8190(4) 0.0402(10) 0.6415(4) 0.090(4) Uani 1 1 d . . . . .
H85A H 0.8118 0.0231 0.6693 0.108 Uiso 1 1 calc R U . . .
H85B H 0.8333 0.1057 0.6460 0.108 Uiso 1 1 calc R U . . .
H85C H 0.8435 -0.0061 0.6390 0.108 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C8 1.968(7) . ?
Ir1 C23 1.998(6) . ?
Ir1 N1 2.049(5) . ?
Ir1 N16 2.059(5) . ?
Ir1 N31 2.109(6) . ?
Ir1 N37 2.153(5) . ?
P1 F6 1.580(5) . ?
P1 F1 1.582(5) . ?
P1 F4 1.582(5) . ?
P1 F3 1.584(5) . ?
P1 F2 1.590(6) . ?
P1 F5 1.596(6) . ?
P2 F9 1.581(5) . ?
P2 F10 1.595(5) . ?
P2 F8 1.596(5) . ?
P2 F7 1.603(5) . ?
P2 F12 1.604(5) . ?
P2 F11 1.606(5) . ?
O10 C10 1.331(8) . ?
O10 C13 1.448(9) . ?
O12 C12 1.338(8) . ?
O12 C14 1.448(9) . ?
O25 C25 1.348(8) . ?
O25 C28 1.456(8) . ?
O27 C27 1.337(8) . ?
O27 C29 1.436(9) . ?
O83 C84 1.362(13) . ?
O83 C82 1.470(13) . ?
N1 C6 1.344(8) . ?
N1 C2 1.351(9) . ?
N9 C10 1.341(9) . ?
N9 C8 1.384(8) . ?
N9 H9 0.96(2) . ?
N11 C10 1.295(9) . ?
N11 C12 1.349(9) . ?
N16 C21 1.352(8) . ?
N16 C17 1.355(8) . ?
N24 C25 1.318(9) . ?
N24 C23 1.358(8) . ?
N26 C27 1.336(8) . ?
N26 C25 1.346(8) . ?
N31 C32 1.343(8) . ?
N31 C35 1.366(9) . ?
N33 C32 1.352(9) . ?
N33 C34 1.390(9) . ?
N33 C48 1.477(9) . ?
N37 C36 1.318(8) . ?
N37 C38 1.380(9) . ?
N40 C36 1.355(9) . ?
N40 C39 1.377(9) . ?
N40 C41 1.472(9) . ?
N51 C52 1.128(9) . ?
N61 C62 1.123(11) . ?
N71 C72 1.15(2) . ?
C2 C3 1.393(9) . ?
C2 C7 1.489(9) . ?
C3 C4 1.399(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(10) . ?
C4 C15 1.510(10) . ?
C5 C6 1.366(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.358(9) . ?
C7 C12 1.401(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C18 1.396(9) . ?
C17 C22 1.480(9) . ?
C18 C19 1.384(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(10) . ?
C19 C30 1.516(10) . ?
C20 C21 1.380(9) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.390(9) . ?
C22 C23 1.391(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C36 1.454(9) . ?
C34 C35 1.350(10) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C38 C39 1.370(10) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C41 C42 1.491(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C47 1.385(10) . ?
C42 C43 1.404(11) . ?
C43 C44 1.373(10) . ?
C43 C48 1.515(10) . ?
C44 C45 1.366(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.364(12) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C52 C53 1.455(12) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C62 C63 1.465(13) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C72 C73 1.44(3) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C81 C82 1.401(16) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C84 C85 1.444(14) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Ir1 C23 86.7(3) . . ?
C8 Ir1 N1 78.9(2) . . ?
C23 Ir1 N1 94.8(2) . . ?
C8 Ir1 N16 98.1(2) . . ?
C23 Ir1 N16 79.9(2) . . ?
N1 Ir1 N16 174.06(19) . . ?
C8 Ir1 N31 176.6(2) . . ?
C23 Ir1 N31 94.1(2) . . ?
N1 Ir1 N31 97.7(2) . . ?
N16 Ir1 N31 85.4(2) . . ?
C8 Ir1 N37 103.9(2) . . ?
C23 Ir1 N37 168.9(2) . . ?
N1 Ir1 N37 90.4(2) . . ?
N16 Ir1 N37 95.32(19) . . ?
N31 Ir1 N37 75.5(2) . . ?
F6 P1 F1 90.9(3) . . ?
F6 P1 F4 90.3(3) . . ?
F1 P1 F4 178.8(3) . . ?
F6 P1 F3 179.7(3) . . ?
F1 P1 F3 88.8(3) . . ?
F4 P1 F3 90.1(3) . . ?
F6 P1 F2 90.0(3) . . ?
F1 P1 F2 89.6(3) . . ?
F4 P1 F2 90.6(3) . . ?
F3 P1 F2 90.1(3) . . ?
F6 P1 F5 90.5(3) . . ?
F1 P1 F5 90.7(3) . . ?
F4 P1 F5 89.0(3) . . ?
F3 P1 F5 89.4(3) . . ?
F2 P1 F5 179.4(4) . . ?
F9 P2 F10 90.0(3) . . ?
F9 P2 F8 91.1(3) . . ?
F10 P2 F8 90.1(3) . . ?
F9 P2 F7 90.5(3) . . ?
F10 P2 F7 179.4(3) . . ?
F8 P2 F7 90.2(3) . . ?
F9 P2 F12 179.6(3) . . ?
F10 P2 F12 90.0(2) . . ?
F8 P2 F12 89.3(3) . . ?
F7 P2 F12 89.5(3) . . ?
F9 P2 F11 90.5(3) . . ?
F10 P2 F11 90.0(3) . . ?
F8 P2 F11 178.5(3) . . ?
F7 P2 F11 89.7(2) . . ?
F12 P2 F11 89.2(3) . . ?
C10 O10 C13 117.8(6) . . ?
C12 O12 C14 118.9(5) . . ?
C25 O25 C28 117.7(5) . . ?
C27 O27 C29 117.4(5) . . ?
C84 O83 C82 114.2(10) . . ?
C6 N1 C2 118.5(6) . . ?
C6 N1 Ir1 124.3(5) . . ?
C2 N1 Ir1 117.1(4) . . ?
C10 N9 C8 121.2(6) . . ?
C10 N9 H9 121(4) . . ?
C8 N9 H9 118(4) . . ?
C10 N11 C12 114.6(6) . . ?
C21 N16 C17 119.6(6) . . ?
C21 N16 Ir1 124.0(4) . . ?
C17 N16 Ir1 116.4(4) . . ?
C25 N24 C23 115.0(5) . . ?
C27 N26 C25 115.1(6) . . ?
C32 N31 C35 107.0(6) . . ?
C32 N31 Ir1 116.7(4) . . ?
C35 N31 Ir1 135.5(5) . . ?
C32 N33 C34 107.0(6) . . ?
C32 N33 C48 129.0(6) . . ?
C34 N33 C48 123.9(6) . . ?
C36 N37 C38 107.4(5) . . ?
C36 N37 Ir1 115.8(4) . . ?
C38 N37 Ir1 136.4(5) . . ?
C36 N40 C39 106.2(6) . . ?
C36 N40 C41 128.8(6) . . ?
C39 N40 C41 124.5(6) . . ?
N1 C2 C3 121.2(6) . . ?
N1 C2 C7 111.4(6) . . ?
C3 C2 C7 127.3(7) . . ?
C2 C3 C4 119.5(7) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 117.7(6) . . ?
C5 C4 C15 123.3(7) . . ?
C3 C4 C15 119.0(7) . . ?
C4 C5 C6 120.9(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
N1 C6 C5 122.2(7) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C8 C7 C12 120.1(6) . . ?
C8 C7 C2 114.8(6) . . ?
C12 C7 C2 125.0(6) . . ?
C7 C8 N9 114.9(6) . . ?
C7 C8 Ir1 117.7(5) . . ?
N9 C8 Ir1 127.3(5) . . ?
N11 C10 O10 121.5(7) . . ?
N11 C10 N9 125.9(6) . . ?
O10 C10 N9 112.6(6) . . ?
O12 C12 N11 116.7(7) . . ?
O12 C12 C7 120.2(6) . . ?
N11 C12 C7 123.2(7) . . ?
O10 C13 H13A 109.5 . . ?
O10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O12 C14 H14A 109.5 . . ?
O12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N16 C17 C18 120.2(6) . . ?
N16 C17 C22 112.8(6) . . ?
C18 C17 C22 127.0(6) . . ?
C19 C18 C17 120.4(7) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 118.3(7) . . ?
C20 C19 C30 121.2(6) . . ?
C18 C19 C30 120.6(7) . . ?
C21 C20 C19 119.9(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
N16 C21 C20 121.6(6) . . ?
N16 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C27 C22 C23 116.7(6) . . ?
C27 C22 C17 127.7(6) . . ?
C23 C22 C17 115.6(6) . . ?
N24 C23 C22 122.1(6) . . ?
N24 C23 Ir1 122.4(5) . . ?
C22 C23 Ir1 115.4(5) . . ?
N24 C25 N26 128.6(6) . . ?
N24 C25 O25 119.5(6) . . ?
N26 C25 O25 111.9(6) . . ?
N26 C27 O27 117.5(6) . . ?
N26 C27 C22 122.5(6) . . ?
O27 C27 C22 120.0(6) . . ?
O25 C28 H28A 109.5 . . ?
O25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O27 C29 H29A 109.5 . . ?
O27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C30 H30A 109.5 . . ?
C19 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C19 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N31 C32 N33 109.8(6) . . ?
N31 C32 C36 115.4(6) . . ?
N33 C32 C36 134.8(6) . . ?
C35 C34 N33 106.9(7) . . ?
C35 C34 H34 126.5 . . ?
N33 C34 H34 126.5 . . ?
C34 C35 N31 109.2(6) . . ?
C34 C35 H35 125.4 . . ?
N31 C35 H35 125.4 . . ?
N37 C36 N40 111.1(6) . . ?
N37 C36 C32 116.1(6) . . ?
N40 C36 C32 132.8(6) . . ?
C39 C38 N37 107.5(6) . . ?
C39 C38 H38 126.2 . . ?
N37 C38 H38 126.2 . . ?
C38 C39 N40 107.7(7) . . ?
C38 C39 H39 126.1 . . ?
N40 C39 H39 126.1 . . ?
N40 C41 C42 112.4(6) . . ?
N40 C41 H41A 109.1 . . ?
C42 C41 H41A 109.1 . . ?
N40 C41 H41B 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
C47 C42 C43 118.1(7) . . ?
C47 C42 C41 120.1(8) . . ?
C43 C42 C41 121.8(7) . . ?
C44 C43 C42 120.6(7) . . ?
C44 C43 C48 118.8(7) . . ?
C42 C43 C48 120.4(7) . . ?
C45 C44 C43 120.4(8) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 119.6(8) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 120.2(8) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C42 121.0(8) . . ?
C46 C47 H47 119.5 . . ?
C42 C47 H47 119.5 . . ?
N33 C48 C43 110.6(5) . . ?
N33 C48 H48A 109.5 . . ?
C43 C48 H48A 109.5 . . ?
N33 C48 H48B 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
N51 C52 C53 176.7(9) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N61 C62 C63 179.1(12) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N71 C72 C73 180.000(13) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C81 C82 O83 113.3(11) . . ?
C81 C82 H82A 108.9 . . ?
O83 C82 H82A 108.9 . . ?
C81 C82 H82B 108.9 . . ?
O83 C82 H82B 108.9 . . ?
H82A C82 H82B 107.7 . . ?
O83 C84 C85 111.1(11) . . ?
O83 C84 H84A 109.4 . . ?
C85 C84 H84A 109.4 . . ?
O83 C84 H84B 109.4 . . ?
C85 C84 H84B 109.4 . . ?
H84A C84 H84B 108.0 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 -1.5(9) . . . . ?
Ir1 N1 C2 C3 -178.5(5) . . . . ?
C6 N1 C2 C7 -179.7(5) . . . . ?
Ir1 N1 C2 C7 3.3(7) . . . . ?
N1 C2 C3 C4 1.9(10) . . . . ?
C7 C2 C3 C4 179.8(6) . . . . ?
C2 C3 C4 C5 -1.3(10) . . . . ?
C2 C3 C4 C15 178.8(6) . . . . ?
C3 C4 C5 C6 0.4(10) . . . . ?
C15 C4 C5 C6 -179.7(6) . . . . ?
C2 N1 C6 C5 0.6(9) . . . . ?
Ir1 N1 C6 C5 177.4(5) . . . . ?
C4 C5 C6 N1 -0.1(10) . . . . ?
N1 C2 C7 C8 -1.1(8) . . . . ?
C3 C2 C7 C8 -179.1(6) . . . . ?
N1 C2 C7 C12 -177.7(6) . . . . ?
C3 C2 C7 C12 4.2(11) . . . . ?
C12 C7 C8 N9 -2.7(9) . . . . ?
C2 C7 C8 N9 -179.5(5) . . . . ?
C12 C7 C8 Ir1 175.1(5) . . . . ?
C2 C7 C8 Ir1 -1.7(8) . . . . ?
C10 N9 C8 C7 2.5(9) . . . . ?
C10 N9 C8 Ir1 -175.0(5) . . . . ?
C12 N11 C10 O10 179.8(6) . . . . ?
C12 N11 C10 N9 -0.9(10) . . . . ?
C13 O10 C10 N11 0.8(10) . . . . ?
C13 O10 C10 N9 -178.6(6) . . . . ?
C8 N9 C10 N11 -0.8(10) . . . . ?
C8 N9 C10 O10 178.6(5) . . . . ?
C14 O12 C12 N11 5.8(9) . . . . ?
C14 O12 C12 C7 -174.5(6) . . . . ?
C10 N11 C12 O12 -179.6(6) . . . . ?
C10 N11 C12 C7 0.7(10) . . . . ?
C8 C7 C12 O12 -178.6(6) . . . . ?
C2 C7 C12 O12 -2.1(10) . . . . ?
C8 C7 C12 N11 1.2(10) . . . . ?
C2 C7 C12 N11 177.6(6) . . . . ?
C21 N16 C17 C18 -1.4(10) . . . . ?
Ir1 N16 C17 C18 176.4(5) . . . . ?
C21 N16 C17 C22 -178.6(6) . . . . ?
Ir1 N16 C17 C22 -0.8(8) . . . . ?
N16 C17 C18 C19 2.3(11) . . . . ?
C22 C17 C18 C19 179.1(7) . . . . ?
C17 C18 C19 C20 -2.8(11) . . . . ?
C17 C18 C19 C30 175.3(7) . . . . ?
C18 C19 C20 C21 2.3(12) . . . . ?
C30 C19 C20 C21 -175.8(7) . . . . ?
C17 N16 C21 C20 0.9(10) . . . . ?
Ir1 N16 C21 C20 -176.6(5) . . . . ?
C19 C20 C21 N16 -1.4(12) . . . . ?
N16 C17 C22 C27 179.4(7) . . . . ?
C18 C17 C22 C27 2.4(12) . . . . ?
N16 C17 C22 C23 -1.0(9) . . . . ?
C18 C17 C22 C23 -177.9(7) . . . . ?
C25 N24 C23 C22 0.9(9) . . . . ?
C25 N24 C23 Ir1 177.2(5) . . . . ?
C27 C22 C23 N24 -1.4(10) . . . . ?
C17 C22 C23 N24 179.0(6) . . . . ?
C27 C22 C23 Ir1 -178.0(5) . . . . ?
C17 C22 C23 Ir1 2.4(8) . . . . ?
C23 N24 C25 N26 -0.7(11) . . . . ?
C23 N24 C25 O25 -178.7(6) . . . . ?
C27 N26 C25 N24 0.9(11) . . . . ?
C27 N26 C25 O25 179.1(6) . . . . ?
C28 O25 C25 N24 -3.9(10) . . . . ?
C28 O25 C25 N26 177.8(6) . . . . ?
C25 N26 C27 O27 179.2(6) . . . . ?
C25 N26 C27 C22 -1.4(10) . . . . ?
C29 O27 C27 N26 -0.2(10) . . . . ?
C29 O27 C27 C22 -179.5(7) . . . . ?
C23 C22 C27 N26 1.7(10) . . . . ?
C17 C22 C27 N26 -178.7(7) . . . . ?
C23 C22 C27 O27 -178.9(6) . . . . ?
C17 C22 C27 O27 0.7(11) . . . . ?
C35 N31 C32 N33 0.7(7) . . . . ?
Ir1 N31 C32 N33 172.5(4) . . . . ?
C35 N31 C32 C36 -177.2(6) . . . . ?
Ir1 N31 C32 C36 -5.4(7) . . . . ?
C34 N33 C32 N31 -0.2(7) . . . . ?
C48 N33 C32 N31 -178.5(6) . . . . ?
C34 N33 C32 C36 177.1(7) . . . . ?
C48 N33 C32 C36 -1.2(12) . . . . ?
C32 N33 C34 C35 -0.3(7) . . . . ?
C48 N33 C34 C35 178.1(6) . . . . ?
N33 C34 C35 N31 0.7(8) . . . . ?
C32 N31 C35 C34 -0.9(8) . . . . ?
Ir1 N31 C35 C34 -170.4(5) . . . . ?
C38 N37 C36 N40 -1.1(7) . . . . ?
Ir1 N37 C36 N40 -174.4(4) . . . . ?
C38 N37 C36 C32 178.9(5) . . . . ?
Ir1 N37 C36 C32 5.6(7) . . . . ?
C39 N40 C36 N37 1.0(7) . . . . ?
C41 N40 C36 N37 174.1(6) . . . . ?
C39 N40 C36 C32 -179.0(7) . . . . ?
C41 N40 C36 C32 -6.0(11) . . . . ?
N31 C32 C36 N37 -0.3(8) . . . . ?
N33 C32 C36 N37 -177.4(7) . . . . ?
N31 C32 C36 N40 179.8(6) . . . . ?
N33 C32 C36 N40 2.6(13) . . . . ?
C36 N37 C38 C39 0.7(7) . . . . ?
Ir1 N37 C38 C39 172.0(5) . . . . ?
N37 C38 C39 N40 -0.1(7) . . . . ?
C36 N40 C39 C38 -0.5(7) . . . . ?
C41 N40 C39 C38 -174.0(6) . . . . ?
C36 N40 C41 C42 -54.5(9) . . . . ?
C39 N40 C41 C42 117.4(7) . . . . ?
N40 C41 C42 C47 -90.3(8) . . . . ?
N40 C41 C42 C43 87.6(8) . . . . ?
C47 C42 C43 C44 -1.1(10) . . . . ?
C41 C42 C43 C44 -179.1(7) . . . . ?
C47 C42 C43 C48 174.1(6) . . . . ?
C41 C42 C43 C48 -3.9(10) . . . . ?
C42 C43 C44 C45 0.0(11) . . . . ?
C48 C43 C44 C45 -175.3(7) . . . . ?
C43 C44 C45 C46 1.7(13) . . . . ?
C44 C45 C46 C47 -2.3(14) . . . . ?
C45 C46 C47 C42 1.1(12) . . . . ?
C43 C42 C47 C46 0.6(11) . . . . ?
C41 C42 C47 C46 178.6(7) . . . . ?
C32 N33 C48 C43 60.6(9) . . . . ?
C34 N33 C48 C43 -117.4(7) . . . . ?
C44 C43 C48 N33 92.1(8) . . . . ?
C42 C43 C48 N33 -83.2(8) . . . . ?
C84 O83 C82 C81 76.9(14) . . . . ?
C82 O83 C84 C85 -174.5(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N9 H9 N51 0.95(6) 2.14(6) 3.009(11) 152(5) .

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


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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1546696'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;
_audit_creation_date             2016-06-15
_audit_creation_method           'by CrystalStructure 4.1'

# start Validation Reply Form
_vrf_PLAT602_2                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: These are likely filled with poorly ordered solvent molecules. These
 could not be modeled in a chemically sensible fashion.
;

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

_chemical_formula_sum            'C42 H42 F12 Ir N8 O4 P'
_chemical_formula_moiety         'C42 H42 F6 Ir N8 O4, F6 P'
_chemical_formula_weight         1174.02
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.3398(14)
_cell_length_b                   14.351(2)
_cell_length_c                   15.983(2)
_cell_angle_alpha                80.569(13)
_cell_angle_beta                 67.093(10)
_cell_angle_gamma                74.566(12)
_cell_volume                     2710.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2590
_cell_measurement_theta_min      1.50
_cell_measurement_theta_max      21.30
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1164.00
_exptl_absorpt_coefficient_mu    2.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_T_max  0.925

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            21828
_diffrn_reflns_av_R_equivalents  0.2372
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_min         1.386
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_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             9455
_reflns_number_gt                3922
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.2916
_refine_ls_R_factor_gt           0.1078
_refine_ls_wR_factor_ref         0.3071
_refine_ls_wR_factor_gt          0.2237
_refine_ls_number_restraints     633
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9455
_refine_ls_number_parameters     620
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1218P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.31
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.81469(7) 0.85393(5) 0.76903(7) 0.0507(4) Uani 1 1 d . U . . .
P1 P 0.9266(5) 0.7504(4) 0.1004(5) 0.0665(17) Uani 1 1 d . U . . .
F1 F 1.0470(11) 0.7766(9) 0.0500(10) 0.089(4) Uani 1 1 d . U . . .
F2 F 0.8689(11) 0.8536(8) 0.0660(10) 0.083(4) Uani 1 1 d . U . . .
F3 F 0.9377(12) 0.7087(9) 0.0114(11) 0.095(4) Uani 1 1 d . U . . .
F4 F 0.8092(11) 0.7248(9) 0.1510(11) 0.093(4) Uani 1 1 d . U . . .
F5 F 0.9837(11) 0.6477(8) 0.1345(10) 0.086(4) Uani 1 1 d . U . . .
F6 F 0.9103(13) 0.7950(9) 0.1901(11) 0.095(4) Uani 1 1 d . U . . .
F15 F 1.2525(10) 0.9198(9) 0.7639(10) 0.085(4) Uani 1 1 d . U . . .
F16 F 1.2214(10) 0.7777(9) 0.7924(10) 0.081(4) Uani 1 1 d . U . . .
F17 F 1.2165(10) 0.8571(10) 0.8972(10) 0.087(4) Uani 1 1 d . U . . .
F30 F 0.479(2) 0.6762(18) 0.655(2) 0.190(7) Uani 1 1 d . U . . .
F31 F 0.5958(17) 0.5952(15) 0.7039(18) 0.164(7) Uani 1 1 d . U . . .
F32 F 0.4636(18) 0.6872(15) 0.7817(17) 0.168(7) Uani 1 1 d . U . . .
O10 O 0.4176(11) 1.0838(10) 0.8858(11) 0.067(4) Uani 1 1 d . U . . .
O12 O 0.6732(13) 1.1449(10) 0.9740(13) 0.085(5) Uani 1 1 d . U . . .
O25 O 0.9938(13) 1.1427(9) 0.5770(10) 0.067(4) Uani 1 1 d . U . . .
O27 O 0.7506(14) 1.0578(12) 0.4853(11) 0.083(5) Uani 1 1 d . U . . .
N1 N 0.8972(13) 0.8970(10) 0.8297(11) 0.048(3) Uani 1 1 d . U . . .
N9 N 0.5909(13) 0.9814(11) 0.8372(11) 0.051(4) Uani 1 1 d . U . . .
N11 N 0.5440(14) 1.1117(12) 0.9301(13) 0.062(4) Uani 1 1 d . U . . .
N16 N 0.7221(12) 0.8332(11) 0.7007(11) 0.049(3) Uani 1 1 d . U . . .
N24 N 0.9186(13) 1.0120(11) 0.6593(11) 0.053(4) Uani 1 1 d . U . . .
N26 N 0.8750(15) 1.1005(12) 0.5332(12) 0.062(4) Uani 1 1 d . U . . .
N31 N 0.9394(12) 0.7313(10) 0.7071(11) 0.048(3) Uani 1 1 d . U . . .
N38 N 0.7836(12) 0.7400(10) 0.8717(12) 0.049(3) Uani 1 1 d . U . . .
C2 C 0.8445(16) 0.9827(13) 0.8766(15) 0.053(4) Uani 1 1 d . U . . .
C3 C 0.9025(18) 1.0290(15) 0.9053(16) 0.062(5) Uani 1 1 d . U . . .
H3 H 0.8652 1.0868 0.9363 0.074 Uiso 1 1 calc R U . . .
C4 C 1.0130(17) 0.9922(14) 0.8894(14) 0.053(4) Uani 1 1 d . U . . .
H4 H 1.0531 1.0246 0.9085 0.063 Uiso 1 1 calc R U . . .
C5 C 1.0670(17) 0.9070(15) 0.8448(15) 0.059(4) Uani 1 1 d . U . . .
C6 C 1.0050(16) 0.8632(14) 0.8182(15) 0.054(5) Uani 1 1 d . U . . .
H6 H 1.0419 0.8042 0.7893 0.065 Uiso 1 1 calc R U . . .
C7 C 0.7278(16) 1.0126(13) 0.8817(14) 0.048(4) Uani 1 1 d . U . . .
C8 C 0.6944(15) 0.9608(12) 0.8371(13) 0.042(3) Uani 1 1 d . U . . .
C10 C 0.5231(17) 1.0556(14) 0.8829(15) 0.055(5) Uani 1 1 d . U . . .
C12 C 0.6455(17) 1.0891(14) 0.9300(15) 0.054(4) Uani 1 1 d . U . . .
C13 C 0.381(2) 1.0314(19) 0.844(2) 0.104(10) Uani 1 1 d . U . . .
H13A H 0.4154 0.9626 0.8497 0.125 Uiso 1 1 calc R U . . .
H13B H 0.4004 1.0535 0.7795 0.125 Uiso 1 1 calc R U . . .
H13C H 0.2993 1.0407 0.8730 0.125 Uiso 1 1 calc R U . . .
C14 C 0.585(2) 1.222(2) 1.025(2) 0.120(12) Uani 1 1 d . U . . .
H14A H 0.5190 1.1964 1.0629 0.144 Uiso 1 1 calc R U . . .
H14B H 0.5643 1.2739 0.9817 0.144 Uiso 1 1 calc R U . . .
H14C H 0.6109 1.2488 1.0630 0.144 Uiso 1 1 calc R U . . .
C15 C 1.1881(18) 0.8659(17) 0.8264(18) 0.066(4) Uani 1 1 d . U . . .
C17 C 0.7242(17) 0.8968(14) 0.6255(15) 0.056(4) Uani 1 1 d . U . . .
C18 C 0.665(2) 0.8875(18) 0.5717(18) 0.081(7) Uani 1 1 d . U . . .
H18 H 0.6698 0.9287 0.5180 0.097 Uiso 1 1 calc R U . . .
C19 C 0.600(2) 0.8174(18) 0.597(2) 0.085(7) Uani 1 1 d . U . . .
H19 H 0.5562 0.8136 0.5636 0.102 Uiso 1 1 calc R U . . .
C20 C 0.603(2) 0.7528(18) 0.674(2) 0.080(6) Uani 1 1 d . U . . .
C21 C 0.6649(16) 0.7634(15) 0.7198(16) 0.061(5) Uani 1 1 d . U . . .
H21 H 0.6683 0.7179 0.7695 0.073 Uiso 1 1 calc R U . . .
C22 C 0.7914(17) 0.9662(14) 0.6078(14) 0.053(4) Uani 1 1 d . U . . .
C23 C 0.8473(14) 0.9543(12) 0.6704(13) 0.039(3) Uani 1 1 d . U . . .
C25 C 0.9242(17) 1.0819(14) 0.5938(14) 0.053(4) Uani 1 1 d . U . . .
C27 C 0.8054(19) 1.0415(15) 0.5415(15) 0.061(5) Uani 1 1 d . U . . .
C28 C 1.0441(19) 1.1346(16) 0.6413(15) 0.066(6) Uani 1 1 d . U . . .
H28A H 1.0990 1.0728 0.6365 0.080 Uiso 1 1 calc R U . . .
H28B H 0.9869 1.1371 0.7027 0.080 Uiso 1 1 calc R U . . .
H28C H 1.0816 1.1882 0.6296 0.080 Uiso 1 1 calc R U . . .
C29 C 0.770(3) 1.136(2) 0.418(2) 0.114(11) Uani 1 1 d . U . . .
H29A H 0.8507 1.1301 0.3863 0.137 Uiso 1 1 calc R U . . .
H29B H 0.7380 1.1977 0.4482 0.137 Uiso 1 1 calc R U . . .
H29C H 0.7352 1.1357 0.3749 0.137 Uiso 1 1 calc R U . . .
C30 C 0.541(3) 0.680(3) 0.705(3) 0.129(6) Uani 1 1 d . U . . .
C32 C 0.9342(16) 0.6443(13) 0.7607(15) 0.054(5) Uani 1 1 d . U . . .
C33 C 1.0039(18) 0.5608(14) 0.7237(16) 0.066(6) Uani 1 1 d . U . . .
H33 H 0.9971 0.5014 0.7596 0.079 Uiso 1 1 calc R U . . .
C34 C 1.085(3) 0.5579(17) 0.636(2) 0.118(10) Uani 1 1 d . U . . .
C35 C 1.0796(18) 0.6509(14) 0.5848(17) 0.070(7) Uani 1 1 d . U . . .
H35 H 1.1278 0.6553 0.5229 0.084 Uiso 1 1 calc R U . . .
C36 C 1.0093(16) 0.7304(14) 0.6227(14) 0.055(5) Uani 1 1 d . U . . .
H36 H 1.0097 0.7899 0.5864 0.066 Uiso 1 1 calc R U . . .
C37 C 0.8540(14) 0.6489(12) 0.8523(14) 0.044(4) Uani 1 1 d . U . . .
C39 C 0.7085(16) 0.7505(14) 0.9542(15) 0.053(5) Uani 1 1 d . U . . .
H39 H 0.6616 0.8131 0.9673 0.064 Uiso 1 1 calc R U . . .
C40 C 0.6919(16) 0.6771(13) 1.0248(15) 0.053(5) Uani 1 1 d . U . . .
H40 H 0.6365 0.6892 1.0836 0.063 Uiso 1 1 calc R U . . .
C41 C 0.7610(16) 0.5854(13) 1.0042(14) 0.051(4) Uani 1 1 d . U . . .
C42 C 0.8379(16) 0.5772(14) 0.9182(14) 0.055(5) Uani 1 1 d . U . . .
H42 H 0.8847 0.5149 0.9034 0.065 Uiso 1 1 calc R U . . .
C43 C 0.7490(18) 0.4992(13) 1.0786(15) 0.061(4) Uani 1 1 d . U . . .
C44 C 0.727(2) 0.4224(16) 1.0415(18) 0.085(6) Uani 1 1 d . U . . .
H44A H 0.6982 0.3750 1.0909 0.101 Uiso 1 1 calc R U . . .
H44B H 0.7961 0.3901 0.9958 0.101 Uiso 1 1 calc R U . . .
H44C H 0.6713 0.4512 1.0132 0.101 Uiso 1 1 calc R U . . .
C45 C 0.8555(19) 0.4686(15) 1.0978(16) 0.071(5) Uani 1 1 d . U . . .
H45A H 0.9181 0.4467 1.0422 0.085 Uiso 1 1 calc R U . . .
H45B H 0.8494 0.4156 1.1454 0.085 Uiso 1 1 calc R U . . .
H45C H 0.8682 0.5237 1.1183 0.085 Uiso 1 1 calc R U . . .
C46 C 0.6479(19) 0.5301(16) 1.1683(16) 0.074(6) Uani 1 1 d . U . . .
H46A H 0.6588 0.5843 1.1914 0.089 Uiso 1 1 calc R U . . .
H46B H 0.6428 0.4752 1.2140 0.089 Uiso 1 1 calc R U . . .
H46C H 0.5788 0.5500 1.1555 0.089 Uiso 1 1 calc R U . . .
C47 C 1.151(3) 0.4625(19) 0.5925(19) 0.168(10) Uani 1 1 d D U . . .
C48 C 1.204(4) 0.476(2) 0.4941(19) 0.205(13) Uani 1 1 d D U . . .
H48A H 1.1473 0.4950 0.4664 0.246 Uiso 1 1 calc R U . . .
H48B H 1.2469 0.5259 0.4792 0.246 Uiso 1 1 calc R U . . .
H48C H 1.2548 0.4145 0.4705 0.246 Uiso 1 1 calc R U . . .
C49 C 1.086(3) 0.387(2) 0.615(3) 0.207(13) Uani 1 1 d D U . . .
H49A H 1.0495 0.3780 0.6813 0.248 Uiso 1 1 calc R U . . .
H49B H 1.0286 0.4066 0.5874 0.248 Uiso 1 1 calc R U . . .
H49C H 1.1358 0.3256 0.5914 0.248 Uiso 1 1 calc R U . . .
C50 C 1.229(3) 0.433(3) 0.642(3) 0.212(13) Uani 1 1 d D U . . .
H50A H 1.1867 0.4258 0.7072 0.254 Uiso 1 1 calc R U . . .
H50B H 1.2797 0.3712 0.6209 0.254 Uiso 1 1 calc R U . . .
H50C H 1.2719 0.4827 0.6295 0.254 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C23 1.950(17) . ?
Ir1 N1 1.981(17) . ?
Ir1 C8 1.997(18) . ?
Ir1 N16 2.040(17) . ?
Ir1 N38 2.119(15) . ?
Ir1 N31 2.138(14) . ?
P1 F4 1.570(15) . ?
P1 F3 1.572(17) . ?
P1 F6 1.581(17) . ?
P1 F5 1.585(13) . ?
P1 F2 1.596(13) . ?
P1 F1 1.608(14) . ?
F15 C15 1.33(2) . ?
F16 C15 1.35(3) . ?
F17 C15 1.30(3) . ?
F30 C30 1.37(4) . ?
F31 C30 1.25(4) . ?
F32 C30 1.26(4) . ?
O10 C10 1.34(2) . ?
O10 C13 1.37(3) . ?
O12 C12 1.35(2) . ?
O12 C14 1.46(3) . ?
O25 C25 1.36(2) . ?
O25 C28 1.41(3) . ?
O27 C27 1.32(3) . ?
O27 C29 1.42(3) . ?
N1 C6 1.34(2) . ?
N1 C2 1.41(2) . ?
N9 C10 1.31(2) . ?
N9 C8 1.33(2) . ?
N11 C12 1.30(2) . ?
N11 C10 1.33(3) . ?
N16 C21 1.34(2) . ?
N16 C17 1.38(2) . ?
N24 C25 1.32(2) . ?
N24 C23 1.36(2) . ?
N26 C25 1.33(3) . ?
N26 C27 1.37(3) . ?
N31 C36 1.31(2) . ?
N31 C32 1.40(2) . ?
N38 C39 1.31(2) . ?
N38 C37 1.39(2) . ?
C2 C3 1.38(3) . ?
C2 C7 1.47(3) . ?
C3 C4 1.36(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.39(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.38(3) . ?
C5 C15 1.49(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.36(3) . ?
C7 C12 1.41(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C18 1.41(3) . ?
C17 C22 1.44(3) . ?
C18 C19 1.41(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.42(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.35(3) . ?
C20 C30 1.40(4) . ?
C21 H21 0.9500 . ?
C22 C27 1.38(3) . ?
C22 C23 1.43(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 C33 1.36(3) . ?
C32 C37 1.44(3) . ?
C33 C34 1.40(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.45(3) . ?
C34 C47 1.52(4) . ?
C35 C36 1.33(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.34(2) . ?
C39 C40 1.40(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.40(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.36(3) . ?
C41 C43 1.56(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.48(3) . ?
C43 C45 1.51(3) . ?
C43 C46 1.57(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.456(18) . ?
C47 C50 1.475(19) . ?
C47 C49 1.481(18) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 Ir1 N1 91.6(7) . . ?
C23 Ir1 C8 84.3(7) . . ?
N1 Ir1 C8 80.7(7) . . ?
C23 Ir1 N16 80.7(7) . . ?
N1 Ir1 N16 170.5(6) . . ?
C8 Ir1 N16 92.9(7) . . ?
C23 Ir1 N38 177.3(7) . . ?
N1 Ir1 N38 89.6(6) . . ?
C8 Ir1 N38 98.3(6) . . ?
N16 Ir1 N38 98.3(6) . . ?
C23 Ir1 N31 100.8(6) . . ?
N1 Ir1 N31 98.6(6) . . ?
C8 Ir1 N31 174.9(7) . . ?
N16 Ir1 N31 88.3(6) . . ?
N38 Ir1 N31 76.6(6) . . ?
F4 P1 F3 90.2(9) . . ?
F4 P1 F6 88.2(9) . . ?
F3 P1 F6 177.5(9) . . ?
F4 P1 F5 89.8(7) . . ?
F3 P1 F5 91.4(8) . . ?
F6 P1 F5 90.5(8) . . ?
F4 P1 F2 90.1(8) . . ?
F3 P1 F2 88.5(8) . . ?
F6 P1 F2 89.5(8) . . ?
F5 P1 F2 179.8(9) . . ?
F4 P1 F1 179.1(10) . . ?
F3 P1 F1 90.6(9) . . ?
F6 P1 F1 91.0(8) . . ?
F5 P1 F1 89.9(7) . . ?
F2 P1 F1 90.2(7) . . ?
C10 O10 C13 119.2(18) . . ?
C12 O12 C14 117.4(18) . . ?
C25 O25 C28 115.5(16) . . ?
C27 O27 C29 116.3(19) . . ?
C6 N1 C2 115.4(18) . . ?
C6 N1 Ir1 126.3(14) . . ?
C2 N1 Ir1 117.3(13) . . ?
C10 N9 C8 115.3(19) . . ?
C12 N11 C10 115.1(18) . . ?
C21 N16 C17 119(2) . . ?
C21 N16 Ir1 126.7(16) . . ?
C17 N16 Ir1 114.5(13) . . ?
C25 N24 C23 116.2(18) . . ?
C25 N26 C27 115.8(18) . . ?
C36 N31 C32 119.2(16) . . ?
C36 N31 Ir1 125.5(13) . . ?
C32 N31 Ir1 114.8(12) . . ?
C39 N38 C37 117.6(16) . . ?
C39 N38 Ir1 124.8(12) . . ?
C37 N38 Ir1 117.4(12) . . ?
C3 C2 N1 121.6(18) . . ?
C3 C2 C7 129.1(19) . . ?
N1 C2 C7 109.2(18) . . ?
C4 C3 C2 120(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 118(2) . . ?
C6 C5 C15 122(2) . . ?
C4 C5 C15 120(2) . . ?
N1 C6 C5 125.3(19) . . ?
N1 C6 H6 117.3 . . ?
C5 C6 H6 117.3 . . ?
C8 C7 C12 116.0(18) . . ?
C8 C7 C2 117.7(17) . . ?
C12 C7 C2 126(2) . . ?
N9 C8 C7 122.7(17) . . ?
N9 C8 Ir1 123.0(15) . . ?
C7 C8 Ir1 114.3(14) . . ?
N9 C10 N11 128(2) . . ?
N9 C10 O10 120(2) . . ?
N11 C10 O10 111.5(18) . . ?
N11 C12 O12 118.1(18) . . ?
N11 C12 C7 123(2) . . ?
O12 C12 C7 119.3(18) . . ?
O10 C13 H13A 109.5 . . ?
O10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O12 C14 H14A 109.5 . . ?
O12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F17 C15 F15 105.3(19) . . ?
F17 C15 F16 107.7(19) . . ?
F15 C15 F16 105.1(19) . . ?
F17 C15 C5 114(2) . . ?
F15 C15 C5 112.4(19) . . ?
F16 C15 C5 111(2) . . ?
N16 C17 C18 119.3(19) . . ?
N16 C17 C22 115(2) . . ?
C18 C17 C22 126(2) . . ?
C19 C18 C17 120(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 118(3) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
C21 C20 C30 119(3) . . ?
C21 C20 C19 118(2) . . ?
C30 C20 C19 123(3) . . ?
N16 C21 C20 125(2) . . ?
N16 C21 H21 117.4 . . ?
C20 C21 H21 117.4 . . ?
C27 C22 C23 118.1(18) . . ?
C27 C22 C17 129(2) . . ?
C23 C22 C17 113.2(18) . . ?
N24 C23 C22 119.8(17) . . ?
N24 C23 Ir1 123.8(15) . . ?
C22 C23 Ir1 116.4(13) . . ?
N24 C25 N26 129(2) . . ?
N24 C25 O25 120(2) . . ?
N26 C25 O25 110.5(18) . . ?
O27 C27 N26 119.2(19) . . ?
O27 C27 C22 120(2) . . ?
N26 C27 C22 121(2) . . ?
O25 C28 H28A 109.5 . . ?
O25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O27 C29 H29A 109.5 . . ?
O27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F31 C30 F32 106(3) . . ?
F31 C30 F30 101(3) . . ?
F32 C30 F30 98(3) . . ?
F31 C30 C20 116(3) . . ?
F32 C30 C20 118(3) . . ?
F30 C30 C20 115(3) . . ?
C33 C32 N31 118.9(18) . . ?
C33 C32 C37 124.1(18) . . ?
N31 C32 C37 117.0(16) . . ?
C32 C33 C34 123(2) . . ?
C32 C33 H33 118.3 . . ?
C34 C33 H33 118.3 . . ?
C33 C34 C35 113(2) . . ?
C33 C34 C47 122(2) . . ?
C35 C34 C47 123(2) . . ?
C36 C35 C34 121(2) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
N31 C36 C35 123.6(19) . . ?
N31 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
C42 C37 N38 117.8(18) . . ?
C42 C37 C32 128.3(17) . . ?
N38 C37 C32 113.8(16) . . ?
N38 C39 C40 125.5(18) . . ?
N38 C39 H39 117.3 . . ?
C40 C39 H39 117.3 . . ?
C41 C40 C39 116.5(19) . . ?
C41 C40 H40 121.7 . . ?
C39 C40 H40 121.7 . . ?
C42 C41 C40 116.4(18) . . ?
C42 C41 C43 123.4(17) . . ?
C40 C41 C43 120.2(18) . . ?
C37 C42 C41 126.1(18) . . ?
C37 C42 H42 117.0 . . ?
C41 C42 H42 117.0 . . ?
C44 C43 C45 113.3(19) . . ?
C44 C43 C41 106.5(19) . . ?
C45 C43 C41 107.9(17) . . ?
C44 C43 C46 108.5(19) . . ?
C45 C43 C46 110(2) . . ?
C41 C43 C46 111.1(15) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C50 114(3) . . ?
C48 C47 C49 109(2) . . ?
C50 C47 C49 107(2) . . ?
C48 C47 C34 112(2) . . ?
C50 C47 C34 99(3) . . ?
C49 C47 C34 114(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 2(3) . . . . ?
Ir1 N1 C2 C3 -166.9(16) . . . . ?
C6 N1 C2 C7 178.4(16) . . . . ?
Ir1 N1 C2 C7 9(2) . . . . ?
N1 C2 C3 C4 0(3) . . . . ?
C7 C2 C3 C4 -176(2) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C3 C4 C5 C15 180(2) . . . . ?
C2 N1 C6 C5 -3(3) . . . . ?
Ir1 N1 C6 C5 165.2(16) . . . . ?
C4 C5 C6 N1 2(3) . . . . ?
C15 C5 C6 N1 -178(2) . . . . ?
C3 C2 C7 C8 171(2) . . . . ?
N1 C2 C7 C8 -5(2) . . . . ?
C3 C2 C7 C12 -10(3) . . . . ?
N1 C2 C7 C12 173.8(18) . . . . ?
C10 N9 C8 C7 0(3) . . . . ?
C10 N9 C8 Ir1 -177.9(14) . . . . ?
C12 C7 C8 N9 1(3) . . . . ?
C2 C7 C8 N9 179.9(17) . . . . ?
C12 C7 C8 Ir1 179.6(14) . . . . ?
C2 C7 C8 Ir1 -2(2) . . . . ?
C8 N9 C10 N11 -1(3) . . . . ?
C8 N9 C10 O10 178.6(17) . . . . ?
C12 N11 C10 N9 0(3) . . . . ?
C12 N11 C10 O10 -179.7(18) . . . . ?
C13 O10 C10 N9 3(3) . . . . ?
C13 O10 C10 N11 -177(2) . . . . ?
C10 N11 C12 O12 177.8(19) . . . . ?
C10 N11 C12 C7 2(3) . . . . ?
C14 O12 C12 N11 5(3) . . . . ?
C14 O12 C12 C7 -179(2) . . . . ?
C8 C7 C12 N11 -2(3) . . . . ?
C2 C7 C12 N11 179.1(19) . . . . ?
C8 C7 C12 O12 -178.4(18) . . . . ?
C2 C7 C12 O12 3(3) . . . . ?
C6 C5 C15 F17 -130(2) . . . . ?
C4 C5 C15 F17 51(3) . . . . ?
C6 C5 C15 F15 110(2) . . . . ?
C4 C5 C15 F15 -70(3) . . . . ?
C6 C5 C15 F16 -8(3) . . . . ?
C4 C5 C15 F16 172.8(19) . . . . ?
C21 N16 C17 C18 1(3) . . . . ?
Ir1 N16 C17 C18 178.4(17) . . . . ?
C21 N16 C17 C22 -177.3(17) . . . . ?
Ir1 N16 C17 C22 0(2) . . . . ?
N16 C17 C18 C19 3(3) . . . . ?
C22 C17 C18 C19 -179(2) . . . . ?
C17 C18 C19 C20 -4(4) . . . . ?
C18 C19 C20 C21 2(4) . . . . ?
C18 C19 C20 C30 180(3) . . . . ?
C17 N16 C21 C20 -4(3) . . . . ?
Ir1 N16 C21 C20 178.8(18) . . . . ?
C30 C20 C21 N16 -176(3) . . . . ?
C19 C20 C21 N16 3(4) . . . . ?
N16 C17 C22 C27 -176(2) . . . . ?
C18 C17 C22 C27 6(4) . . . . ?
N16 C17 C22 C23 2(3) . . . . ?
C18 C17 C22 C23 -176(2) . . . . ?
C25 N24 C23 C22 5(3) . . . . ?
C25 N24 C23 Ir1 -174.4(13) . . . . ?
C27 C22 C23 N24 -5(3) . . . . ?
C17 C22 C23 N24 176.7(16) . . . . ?
C27 C22 C23 Ir1 174.9(15) . . . . ?
C17 C22 C23 Ir1 -4(2) . . . . ?
C23 N24 C25 N26 -5(3) . . . . ?
C23 N24 C25 O25 -179.5(16) . . . . ?
C27 N26 C25 N24 3(3) . . . . ?
C27 N26 C25 O25 178.0(17) . . . . ?
C28 O25 C25 N24 -9(3) . . . . ?
C28 O25 C25 N26 175.3(18) . . . . ?
C29 O27 C27 N26 1(3) . . . . ?
C29 O27 C27 C22 -180(2) . . . . ?
C25 N26 C27 O27 177.9(19) . . . . ?
C25 N26 C27 C22 -2(3) . . . . ?
C23 C22 C27 O27 -176.6(19) . . . . ?
C17 C22 C27 O27 1(3) . . . . ?
C23 C22 C27 N26 3(3) . . . . ?
C17 C22 C27 N26 -179(2) . . . . ?
C21 C20 C30 F31 -64(5) . . . . ?
C19 C20 C30 F31 118(4) . . . . ?
C21 C20 C30 F32 64(5) . . . . ?
C19 C20 C30 F32 -114(4) . . . . ?
C21 C20 C30 F30 179(3) . . . . ?
C19 C20 C30 F30 1(5) . . . . ?
C36 N31 C32 C33 1(3) . . . . ?
Ir1 N31 C32 C33 174.1(17) . . . . ?
C36 N31 C32 C37 -178.4(19) . . . . ?
Ir1 N31 C32 C37 -5(2) . . . . ?
N31 C32 C33 C34 3(4) . . . . ?
C37 C32 C33 C34 -177(3) . . . . ?
C32 C33 C34 C35 -6(5) . . . . ?
C32 C33 C34 C47 -172(3) . . . . ?
C33 C34 C35 C36 4(4) . . . . ?
C47 C34 C35 C36 171(3) . . . . ?
C32 N31 C36 C35 -2(3) . . . . ?
Ir1 N31 C36 C35 -174.5(18) . . . . ?
C34 C35 C36 N31 -1(4) . . . . ?
C39 N38 C37 C42 2(3) . . . . ?
Ir1 N38 C37 C42 177.2(15) . . . . ?
C39 N38 C37 C32 -179.3(18) . . . . ?
Ir1 N38 C37 C32 -4(2) . . . . ?
C33 C32 C37 C42 5(4) . . . . ?
N31 C32 C37 C42 -175(2) . . . . ?
C33 C32 C37 N38 -173(2) . . . . ?
N31 C32 C37 N38 6(3) . . . . ?
C37 N38 C39 C40 -1(3) . . . . ?
Ir1 N38 C39 C40 -175.5(16) . . . . ?
N38 C39 C40 C41 -1(3) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C39 C40 C41 C43 179.7(19) . . . . ?
N38 C37 C42 C41 -2(3) . . . . ?
C32 C37 C42 C41 180(2) . . . . ?
C40 C41 C42 C37 1(3) . . . . ?
C43 C41 C42 C37 -178(2) . . . . ?
C42 C41 C43 C44 -58(3) . . . . ?
C40 C41 C43 C44 123(2) . . . . ?
C42 C41 C43 C45 64(3) . . . . ?
C40 C41 C43 C45 -115(2) . . . . ?
C42 C41 C43 C46 -176(2) . . . . ?
C40 C41 C43 C46 5(3) . . . . ?
C33 C34 C47 C48 163(3) . . . . ?
C35 C34 C47 C48 -2(5) . . . . ?
C33 C34 C47 C50 -76(4) . . . . ?
C35 C34 C47 C50 119(3) . . . . ?
C33 C34 C47 C49 37(5) . . . . ?
C35 C34 C47 C49 -128(3) . . . . ?

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


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