# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

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

data_20130403d
_database_code_depnum_ccdc_archive 'CCDC 996478'
_audit_update_record             
;
2014-04-10 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H6 F6 N2'
_chemical_formula_weight         292.19

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/m  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   5.0632(16)
_cell_length_b                   15.0923(17)
_cell_length_c                   8.2579(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.839(3)
_cell_angle_gamma                90.00
_cell_volume                     610.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             292
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4090
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         27.97
_reflns_number_total             1481
_reflns_number_gt                647
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0250P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1481
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9713(4) 0.32476(12) 0.3212(2) 0.0555(5) Uani 1 1 d . B .
C2 C 0.8384(4) 0.32881(12) 0.4427(2) 0.0567(5) Uani 1 1 d . . .
H2 H 0.7918 0.3835 0.4791 0.068 Uiso 1 1 calc R . .
C3 C 0.7694(5) 0.2500 0.5153(3) 0.0575(7) Uani 1 2 d S . .
C4 C 0.6289(6) 0.2500 0.6468(3) 0.0593(7) Uani 1 2 d S . .
C5 C 0.5575(3) 0.32651(12) 0.7074(2) 0.0636(5) Uani 0.50 1 d P A 4
H5 H 0.5983 0.3802 0.6641 0.076 Uiso 0.50 1 calc PR A 4
C6 C 0.4279(4) 0.32565(14) 0.8301(2) 0.0662(6) Uani 1 1 d . . .
H6 H 0.3842 0.3795 0.8715 0.079 Uiso 1 1 calc R A 3
C7 C 0.3577(6) 0.2500 0.8962(3) 0.0668(8) Uani 1 2 d S . .
H7 H 0.2675 0.2500 0.9812 0.080 Uiso 1 2 calc SR . .
C8 C 1.0488(6) 0.40909(15) 0.2439(4) 0.0725(7) Uani 1 1 d . . .
F1 F 1.1943(10) 0.4027(3) 0.1428(7) 0.0882(15) Uani 0.458(5) 1 d P B 1
F2 F 0.8406(7) 0.4533(3) 0.1697(7) 0.0881(15) Uani 0.458(5) 1 d P B 1
F3 F 1.2212(6) 0.45692(17) 0.3708(4) 0.0752(15) Uani 0.458(5) 1 d P B 1
F1' F 0.9420(6) 0.47934(15) 0.2924(5) 0.0729(11) Uani 0.542(5) 1 d P B 2
F2' F 1.3076(7) 0.4118(3) 0.2463(5) 0.0881(14) Uani 0.542(5) 1 d P B 2
F3' F 0.9478(8) 0.4074(2) 0.0766(4) 0.0855(12) Uani 0.542(5) 1 d P B 2
N1 N 1.0413(4) 0.2500 0.2512(3) 0.0564(6) Uani 1 2 d S . .
N2 N 0.5575(3) 0.32651(12) 0.7074(2) 0.0636(5) Uani 0.50 1 d P A 3


_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
C1 C2 1.345(2) . ?
C1 N1 1.355(2) . ?
C1 C8 1.520(3) . ?
C2 C3 1.416(2) . ?
C2 H2 0.9300 . ?
C3 C2 1.416(2) 4_565 ?
C3 C4 1.443(4) . ?
C4 N2 1.344(2) 4_565 ?
C4 C5 1.344(2) 4_565 ?
C4 C5 1.344(2) . ?
C5 C6 1.341(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.352(2) . ?
C6 H6 0.9300 . ?
C7 C6 1.352(2) 4_565 ?
C7 H7 0.9300 . ?
C8 F1 1.250(5) . ?
C8 F2 1.265(4) . ?
C8 F1' 1.299(4) . ?
C8 F2' 1.306(5) . ?
C8 F3' 1.345(4) . ?
C8 F3 1.383(4) . ?
N1 C1 1.355(2) 4_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 126.24(18) . . ?
C2 C1 C8 120.51(19) . . ?
N1 C1 C8 113.21(19) . . ?
C1 C2 C3 120.18(18) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C2 114.3(3) 4_565 . ?
C2 C3 C4 122.80(13) 4_565 . ?
C2 C3 C4 122.80(13) . . ?
N2 C4 C5 0.00(16) 4_565 4_565 ?
N2 C4 C5 118.4(3) 4_565 . ?
C5 C4 C5 118.4(3) 4_565 . ?
N2 C4 C3 120.76(14) 4_565 . ?
C5 C4 C3 120.76(14) 4_565 . ?
C5 C4 C3 120.76(14) . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 122.9(2) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C6 C7 C6 115.3(3) 4_565 . ?
C6 C7 H7 122.4 4_565 . ?
C6 C7 H7 122.4 . . ?
F1 C8 F2 106.2(5) . . ?
F1 C8 F1' 129.2(3) . . ?
F2 C8 F1' 50.1(2) . . ?
F1 C8 F2' 41.6(2) . . ?
F2 C8 F2' 134.4(3) . . ?
F1' C8 F2' 117.7(3) . . ?
F1 C8 F3' 56.4(3) . . ?
F2 C8 F3' 57.5(3) . . ?
F1' C8 F3' 104.7(3) . . ?
F2' C8 F3' 97.6(3) . . ?
F1 C8 F3 100.4(3) . . ?
F2 C8 F3 112.2(3) . . ?
F1' C8 F3 64.7(2) . . ?
F2' C8 F3 62.4(3) . . ?
F3' C8 F3 142.1(2) . . ?
F1 C8 C1 118.4(3) . . ?
F2 C8 C1 111.8(2) . . ?
F1' C8 C1 112.4(2) . . ?
F2' C8 C1 112.7(2) . . ?
F3' C8 C1 110.1(2) . . ?
F3 C8 C1 107.4(2) . . ?
C1 N1 C1 112.7(2) . 4_565 ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        27.97
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_tnt
_database_code_depnum_ccdc_archive 'CCDC 996479'
_audit_update_record             
;
2014-04-10 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H30 F12 Ir N5 O2 P2'
_chemical_formula_weight         1190.93

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.798(2)
_cell_length_b                   18.067(2)
_cell_length_c                   18.657(3)
_cell_angle_alpha                83.329(2)
_cell_angle_beta                 87.048(3)
_cell_angle_gamma                85.597(2)
_cell_volume                     5268.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    2.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31907
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         26.00
_reflns_number_total             20600
_reflns_number_gt                14342
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 495 49 ' '
2 0.000 -0.056 0.500 578 54 ' '
3 0.220 0.617 0.238 16 1 ' '
4 0.405 0.716 0.516 13 1 ' '
5 0.477 0.509 0.941 11 1 ' '
6 0.525 0.490 0.065 11 1 ' '
7 0.594 0.284 0.484 13 1 ' '
8 0.780 0.383 0.762 16 1 ' '

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0900P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         20600
_refine_ls_number_parameters     1261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1526
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6306(5) -0.0592(4) 0.5816(4) 0.0448(17) Uani 1 1 d . . .
C2 C 0.6850(5) -0.1222(4) 0.5776(4) 0.0457(18) Uani 1 1 d . . .
H2 H 0.7431 -0.1197 0.5823 0.055 Uiso 1 1 calc R . .
C3 C 0.6536(5) -0.1883(4) 0.5668(4) 0.0511(19) Uani 1 1 d . . .
H3 H 0.6902 -0.2310 0.5649 0.061 Uiso 1 1 calc R . .
C4 C 0.5667(5) -0.1919(4) 0.5588(4) 0.0504(19) Uani 1 1 d . . .
H4 H 0.5459 -0.2373 0.5521 0.060 Uiso 1 1 calc R . .
C5 C 0.5130(5) -0.1314(5) 0.5604(5) 0.060(2) Uani 1 1 d . . .
H5 H 0.4559 -0.1348 0.5524 0.072 Uiso 1 1 calc R . .
C6 C 0.5409(5) -0.0628(4) 0.5740(4) 0.0490(19) Uani 1 1 d . . .
H6 H 0.5030 -0.0213 0.5780 0.059 Uiso 1 1 calc R . .
C7 C 0.7091(5) 0.0684(4) 0.5234(4) 0.0439(17) Uani 1 1 d . . .
C8 C 0.7359(5) 0.0287(4) 0.4629(4) 0.0469(18) Uani 1 1 d . . .
H8 H 0.7279 -0.0220 0.4651 0.056 Uiso 1 1 calc R . .
C9 C 0.7721(5) 0.0636(5) 0.4035(4) 0.057(2) Uani 1 1 d . . .
H9 H 0.7863 0.0368 0.3644 0.068 Uiso 1 1 calc R . .
C10 C 0.7894(5) 0.1381(4) 0.3977(4) 0.0518(19) Uani 1 1 d . . .
H10 H 0.8169 0.1603 0.3563 0.062 Uiso 1 1 calc R . .
C11 C 0.7643(5) 0.1803(4) 0.4563(4) 0.0498(18) Uani 1 1 d . . .
H11 H 0.7738 0.2307 0.4547 0.060 Uiso 1 1 calc R . .
C12 C 0.7256(5) 0.1419(4) 0.5149(4) 0.0470(18) Uani 1 1 d . . .
H12 H 0.7085 0.1690 0.5532 0.056 Uiso 1 1 calc R . .
C13 C 0.4388(4) 0.0849(4) 0.7009(4) 0.0378(15) Uani 1 1 d . . .
C14 C 0.3942(4) 0.1165(4) 0.6427(4) 0.0447(17) Uani 1 1 d . . .
H14 H 0.4238 0.1394 0.6028 0.054 Uiso 1 1 calc R . .
C15 C 0.3070(5) 0.1157(4) 0.6408(4) 0.054(2) Uani 1 1 d . . .
H15 H 0.2783 0.1344 0.5995 0.065 Uiso 1 1 calc R . .
C16 C 0.2644(5) 0.0863(4) 0.7024(4) 0.0532(19) Uani 1 1 d . . .
H16 H 0.2054 0.0879 0.7035 0.064 Uiso 1 1 calc R . .
C17 C 0.3055(5) 0.0554(4) 0.7610(5) 0.052(2) Uani 1 1 d . . .
H17 H 0.2749 0.0341 0.8010 0.063 Uiso 1 1 calc R . .
C18 C 0.3951(4) 0.0550(4) 0.7622(4) 0.0446(17) Uani 1 1 d . . .
H18 H 0.4238 0.0351 0.8032 0.053 Uiso 1 1 calc R . .
C19 C 0.5691(4) 0.1764(4) 0.7277(4) 0.0447(17) Uani 1 1 d . . .
C20 C 0.5796(4) 0.2373(4) 0.6776(4) 0.0467(18) Uani 1 1 d . . .
H20 H 0.5780 0.2314 0.6288 0.056 Uiso 1 1 calc R . .
C21 C 0.5924(5) 0.3065(4) 0.6967(4) 0.053(2) Uani 1 1 d . . .
H21 H 0.5984 0.3468 0.6615 0.064 Uiso 1 1 calc R . .
C22 C 0.5962(5) 0.3158(4) 0.7700(4) 0.0487(18) Uani 1 1 d . . .
H22 H 0.6069 0.3616 0.7845 0.058 Uiso 1 1 calc R . .
C23 C 0.5833(5) 0.2528(4) 0.8210(4) 0.0475(18) Uani 1 1 d . . .
H23 H 0.5842 0.2573 0.8701 0.057 Uiso 1 1 calc R . .
C24 C 0.5697(5) 0.1860(4) 0.7988(4) 0.0456(17) Uani 1 1 d . . .
H24 H 0.5606 0.1456 0.8333 0.055 Uiso 1 1 calc R . .
C25 C 0.6151(4) -0.1438(4) 0.7524(4) 0.0407(16) Uani 1 1 d . . .
H25 H 0.5679 -0.1103 0.7567 0.049 Uiso 1 1 calc R . .
C26 C 0.6038(5) -0.2180(4) 0.7475(4) 0.051(2) Uani 1 1 d . . .
H26 H 0.5496 -0.2344 0.7460 0.061 Uiso 1 1 calc R . .
C27 C 0.6734(5) -0.2664(4) 0.7450(4) 0.0484(18) Uani 1 1 d . . .
H27 H 0.6664 -0.3168 0.7430 0.058 Uiso 1 1 calc R . .
C28 C 0.7528(5) -0.2433(4) 0.7452(4) 0.0452(18) Uani 1 1 d . . .
H28 H 0.7994 -0.2780 0.7439 0.054 Uiso 1 1 calc R . .
C29 C 0.7655(4) -0.1698(4) 0.7472(4) 0.0443(17) Uani 1 1 d . . .
C30 C 0.9225(4) -0.1662(4) 0.7345(4) 0.0423(16) Uani 1 1 d . . .
C31 C 0.8421(4) -0.1317(4) 0.7472(4) 0.0433(16) Uani 1 1 d . . .
C32 C 0.8341(4) -0.0628(4) 0.7728(4) 0.0374(15) Uani 1 1 d . . .
C33 C 0.9093(4) -0.0258(4) 0.7834(4) 0.0403(16) Uani 1 1 d . . .
H33 H 0.9057 0.0221 0.7976 0.048 Uiso 1 1 calc R . .
C34 C 0.9851(5) -0.0628(4) 0.7721(4) 0.0485(18) Uani 1 1 d . . .
C35 C 1.0661(6) -0.0304(5) 0.7901(6) 0.075(3) Uani 1 1 d . . .
C36 C 0.9498(5) -0.2328(5) 0.6942(5) 0.065(2) Uani 1 1 d . . .
C37 C 0.7837(4) 0.1351(4) 0.7336(4) 0.0428(16) Uani 1 1 d . . .
H37 H 0.7849 0.1245 0.6860 0.051 Uiso 1 1 calc R . .
C38 C 0.8125(4) 0.2006(4) 0.7483(4) 0.0449(17) Uani 1 1 d . . .
H38 H 0.8279 0.2363 0.7109 0.054 Uiso 1 1 calc R . .
C39 C 0.8188(5) 0.2133(4) 0.8180(4) 0.0502(19) Uani 1 1 d . . .
H39 H 0.8431 0.2557 0.8287 0.060 Uiso 1 1 calc R . .
C40 C 0.7886(5) 0.1623(4) 0.8731(4) 0.0479(18) Uani 1 1 d . . .
H40 H 0.7903 0.1724 0.9207 0.057 Uiso 1 1 calc R . .
C41 C 0.7561(4) 0.0970(3) 0.8586(3) 0.0355(15) Uani 1 1 d . . .
C42 C 0.7008(5) 0.0410(4) 0.9765(4) 0.0480(18) Uani 1 1 d . . .
C43 C 0.7183(5) 0.0365(4) 0.9057(4) 0.0410(16) Uani 1 1 d . . .
C44 C 0.6992(4) -0.0207(3) 0.8673(4) 0.0354(15) Uani 1 1 d . . .
C45 C 0.6533(5) -0.0778(3) 0.9080(4) 0.0443(17) Uani 1 1 d . . .
H45 H 0.6371 -0.1179 0.8860 0.053 Uiso 1 1 calc R . .
C46 C 0.6330(4) -0.0728(4) 0.9811(4) 0.0445(17) Uani 1 1 d . . .
C47 C 0.5799(6) -0.1253(5) 1.0297(5) 0.062(2) Uani 1 1 d . . .
C48 C 0.7294(6) 0.0945(5) 1.0258(5) 0.068(2) Uani 1 1 d . . .
C49 C 0.2301(4) 0.6049(4) 0.5601(4) 0.0461(18) Uani 1 1 d . . .
C50 C 0.1477(5) 0.6393(4) 0.5702(5) 0.054(2) Uani 1 1 d . . .
H50 H 0.1224 0.6351 0.6165 0.064 Uiso 1 1 calc R . .
C51 C 0.1015(6) 0.6796(4) 0.5136(4) 0.060(2) Uani 1 1 d . . .
H51 H 0.0482 0.7034 0.5221 0.072 Uiso 1 1 calc R . .
C52 C 0.1398(5) 0.6821(5) 0.4442(4) 0.058(2) Uani 1 1 d . . .
H52 H 0.1103 0.7052 0.4049 0.069 Uiso 1 1 calc R . .
C53 C 0.2197(5) 0.6510(5) 0.4340(4) 0.060(2) Uani 1 1 d . . .
H53 H 0.2455 0.6571 0.3879 0.072 Uiso 1 1 calc R . .
C54 C 0.2653(5) 0.6100(5) 0.4901(4) 0.055(2) Uani 1 1 d . . .
H54 H 0.3184 0.5865 0.4803 0.066 Uiso 1 1 calc R . .
C55 C 0.3199(5) 0.4665(4) 0.6028(4) 0.0516(19) Uani 1 1 d . . .
C56 C 0.2620(5) 0.4131(4) 0.6031(4) 0.054(2) Uani 1 1 d . . .
H56 H 0.2052 0.4249 0.6155 0.065 Uiso 1 1 calc R . .
C57 C 0.2867(6) 0.3431(4) 0.5854(5) 0.058(2) Uani 1 1 d . . .
H57 H 0.2478 0.3069 0.5852 0.069 Uiso 1 1 calc R . .
C58 C 0.3718(6) 0.3283(5) 0.5678(5) 0.067(2) Uani 1 1 d . . .
H58 H 0.3896 0.2804 0.5570 0.080 Uiso 1 1 calc R . .
C59 C 0.4311(5) 0.3792(5) 0.5653(5) 0.067(2) Uani 1 1 d . . .
H59 H 0.4872 0.3674 0.5507 0.080 Uiso 1 1 calc R . .
C60 C 0.4050(5) 0.4503(4) 0.5856(4) 0.0525(19) Uani 1 1 d . . .
H60 H 0.4443 0.4858 0.5874 0.063 Uiso 1 1 calc R . .
C61 C 0.5178(4) 0.5713(4) 0.7043(4) 0.0408(16) Uani 1 1 d . . .
C62 C 0.5571(5) 0.5855(4) 0.6371(4) 0.0526(19) Uani 1 1 d . . .
H62 H 0.5271 0.6099 0.5985 0.063 Uiso 1 1 calc R . .
C63 C 0.6449(4) 0.5619(4) 0.6278(5) 0.054(2) Uani 1 1 d . . .
H63 H 0.6721 0.5691 0.5824 0.065 Uiso 1 1 calc R . .
C64 C 0.6901(5) 0.5283(4) 0.6865(4) 0.0490(18) Uani 1 1 d . . .
H64 H 0.7467 0.5112 0.6801 0.059 Uiso 1 1 calc R . .
C65 C 0.6506(4) 0.5206(4) 0.7539(4) 0.0476(18) Uani 1 1 d . . .
H65 H 0.6822 0.5025 0.7937 0.057 Uiso 1 1 calc R . .
C66 C 0.5644(4) 0.5393(4) 0.7636(4) 0.0506(19) Uani 1 1 d . . .
H66 H 0.5376 0.5308 0.8090 0.061 Uiso 1 1 calc R . .
C67 C 0.3999(5) 0.6869(4) 0.7480(4) 0.0447(17) Uani 1 1 d . . .
C68 C 0.3795(5) 0.7522(4) 0.6972(4) 0.0455(18) Uani 1 1 d . . .
H68 H 0.3714 0.7478 0.6489 0.055 Uiso 1 1 calc R . .
C69 C 0.3727(4) 0.8190(4) 0.7223(4) 0.0478(18) Uani 1 1 d . . .
H69 H 0.3567 0.8612 0.6913 0.057 Uiso 1 1 calc R . .
C70 C 0.3887(5) 0.8270(4) 0.7926(4) 0.0519(19) Uani 1 1 d . . .
H70 H 0.3865 0.8744 0.8076 0.062 Uiso 1 1 calc R . .
C71 C 0.4080(4) 0.7646(4) 0.8415(4) 0.0496(18) Uani 1 1 d . . .
H71 H 0.4172 0.7697 0.8894 0.060 Uiso 1 1 calc R . .
C72 C 0.4133(4) 0.6955(4) 0.8174(4) 0.0436(17) Uani 1 1 d . . .
H72 H 0.4264 0.6534 0.8497 0.052 Uiso 1 1 calc R . .
C73 C 0.1807(4) 0.6731(4) 0.7855(4) 0.0461(18) Uani 1 1 d . . .
H73 H 0.1713 0.6652 0.7383 0.055 Uiso 1 1 calc R . .
C74 C 0.1579(4) 0.7414(4) 0.8083(5) 0.055(2) Uani 1 1 d . . .
H74 H 0.1314 0.7792 0.7773 0.066 Uiso 1 1 calc R . .
C75 C 0.1737(4) 0.7534(4) 0.8744(4) 0.0463(18) Uani 1 1 d . . .
H75 H 0.1600 0.8005 0.8890 0.056 Uiso 1 1 calc R . .
C76 C 0.2102(5) 0.6976(4) 0.9227(4) 0.0489(18) Uani 1 1 d . . .
H76 H 0.2183 0.7057 0.9701 0.059 Uiso 1 1 calc R . .
C77 C 0.2350(4) 0.6274(3) 0.8976(3) 0.0374(15) Uani 1 1 d . . .
C78 C 0.3035(5) 0.5586(4) 1.0029(4) 0.0503(19) Uani 1 1 d . . .
C79 C 0.2745(5) 0.5615(4) 0.9359(4) 0.0492(18) Uani 1 1 d . . .
C80 C 0.2712(4) 0.4990(4) 0.9019(3) 0.0349(14) Uani 1 1 d . . .
C81 C 0.2988(5) 0.4301(4) 0.9382(4) 0.0498(19) Uani 1 1 d . . .
H81 H 0.2951 0.3865 0.9169 0.060 Uiso 1 1 calc R . .
C82 C 0.3315(5) 0.4267(4) 1.0057(4) 0.053(2) Uani 1 1 d . . .
C83 C 0.3737(6) 0.3560(5) 1.0403(6) 0.078(3) Uani 1 1 d . . .
C84 C 0.3378(6) 0.6173(5) 1.0436(5) 0.066(2) Uani 1 1 d . . .
C85 C 0.3567(4) 0.3769(4) 0.7743(4) 0.0458(17) Uani 1 1 d . . .
H85 H 0.4030 0.4056 0.7749 0.055 Uiso 1 1 calc R . .
C86 C 0.3692(5) 0.3025(4) 0.7676(4) 0.0452(17) Uani 1 1 d . . .
H86 H 0.4240 0.2805 0.7625 0.054 Uiso 1 1 calc R . .
C87 C 0.3012(5) 0.2604(5) 0.7683(4) 0.057(2) Uani 1 1 d . . .
H87 H 0.3105 0.2094 0.7650 0.069 Uiso 1 1 calc R . .
C88 C 0.2215(5) 0.2902(4) 0.7735(4) 0.0511(19) Uani 1 1 d . . .
H88 H 0.1765 0.2603 0.7721 0.061 Uiso 1 1 calc R . .
C89 C 0.2055(4) 0.3649(4) 0.7811(4) 0.0434(17) Uani 1 1 d . . .
C90 C 0.0449(5) 0.3854(5) 0.7872(5) 0.060(2) Uani 1 1 d . . .
C91 C 0.1242(4) 0.4103(4) 0.7929(4) 0.0433(17) Uani 1 1 d . . .
C92 C 0.1338(4) 0.4785(4) 0.8152(4) 0.0452(17) Uani 1 1 d . . .
C93 C 0.0632(4) 0.5179(5) 0.8385(4) 0.0511(19) Uani 1 1 d . . .
H93 H 0.0684 0.5627 0.8573 0.061 Uiso 1 1 calc R . .
C94 C -0.0181(5) 0.4917(5) 0.8346(5) 0.062(2) Uani 1 1 d . . .
C95 C -0.1004(7) 0.5255(7) 0.8615(6) 0.081(3) Uani 1 1 d . . .
C96 C 0.0251(7) 0.3268(6) 0.7435(6) 0.077(3) Uani 1 1 d . . .
F1 F 1.0565(3) 0.0323(3) 0.7927(3) 0.0828(16) Uani 1 1 d . . .
F2 F 1.0866(3) -0.0644(3) 0.8578(3) 0.0798(15) Uani 1 1 d . . .
F3 F 1.1310(3) -0.0607(3) 0.7593(3) 0.0881(17) Uani 1 1 d . . .
F4 F 1.0256(3) -0.2332(3) 0.6651(3) 0.0790(15) Uani 1 1 d . . .
F5 F 0.8951(3) -0.2371(3) 0.6473(3) 0.0701(13) Uani 1 1 d . . .
F6 F 0.9484(3) -0.2974(2) 0.7436(3) 0.0722(14) Uani 1 1 d . . .
F7 F 0.5445(3) -0.1681(3) 0.9877(3) 0.0777(15) Uani 1 1 d . . .
F8 F 0.6180(3) -0.1600(3) 1.0749(3) 0.0835(16) Uani 1 1 d . . .
F9 F 0.5185(3) -0.0892(3) 1.0591(3) 0.0901(18) Uani 1 1 d . . .
F10 F 0.7021(3) 0.0769(3) 1.0885(3) 0.0772(15) Uani 1 1 d . . .
F11 F 0.6841(3) 0.1605(3) 1.0034(3) 0.0691(13) Uani 1 1 d . . .
F12 F 0.8146(3) 0.0994(3) 1.0183(3) 0.0763(15) Uani 1 1 d . . .
F13 F 0.3601(3) 0.2989(3) 1.0052(3) 0.0774(15) Uani 1 1 d . . .
F14 F 0.4560(4) 0.3562(3) 1.0485(4) 0.104(2) Uani 1 1 d . . .
F15 F 0.3374(4) 0.3369(3) 1.1063(3) 0.0978(19) Uani 1 1 d . . .
F16 F 0.3914(3) 0.5985(3) 1.0893(3) 0.0751(14) Uani 1 1 d . . .
F17 F 0.2700(4) 0.6461(3) 1.0776(3) 0.0808(15) Uani 1 1 d . . .
F18 F 0.3640(3) 0.6734(3) 1.0005(3) 0.0693(13) Uani 1 1 d . . .
F19 F -0.0879(4) 0.5802(4) 0.8883(4) 0.0969(19) Uani 1 1 d . . .
F20 F -0.1262(4) 0.4793(4) 0.9198(4) 0.105(2) Uani 1 1 d . . .
F21 F -0.1567(4) 0.5313(4) 0.8197(4) 0.100(2) Uani 1 1 d . . .
F22 F -0.0532(3) 0.3374(3) 0.7180(3) 0.0802(16) Uani 1 1 d . . .
F23 F 0.0278(3) 0.2603(3) 0.7799(3) 0.0813(15) Uani 1 1 d . . .
F24 F 0.0734(3) 0.3202(3) 0.6888(3) 0.0742(14) Uani 1 1 d . . .
Ir1 Ir 0.717673(16) -0.014470(14) 0.767088(15) 0.03785(8) Uani 1 1 d . . .
Ir2 Ir 0.247203(16) 0.514261(14) 0.802577(15) 0.03813(9) Uani 1 1 d . . .
N1 N 0.6947(3) -0.1189(3) 0.7512(3) 0.0361(12) Uani 1 1 d . . .
N2 N 0.9940(4) -0.1307(3) 0.7468(3) 0.0493(15) Uani 1 1 d . . .
N3 N 0.7531(4) 0.0852(3) 0.7865(3) 0.0440(14) Uani 1 1 d . . .
N4 N 0.6602(4) -0.0147(3) 1.0153(3) 0.0541(16) Uani 1 1 d . . .
N5 N 0.5888(3) 0.0832(3) 0.6229(3) 0.0396(13) Uani 1 1 d . . .
N6 N 0.2175(4) 0.6158(3) 0.8319(3) 0.0457(14) Uani 1 1 d . . .
N7 N 0.3349(4) 0.4921(3) 1.0399(3) 0.0497(15) Uani 1 1 d . . .
N8 N 0.2738(3) 0.4102(3) 0.7803(3) 0.0380(13) Uani 1 1 d . . .
N9 N -0.0260(4) 0.4253(3) 0.8066(4) 0.0528(16) Uani 1 1 d . . .
N10 N 0.3635(3) 0.5998(3) 0.6465(3) 0.0450(14) Uani 1 1 d . . .
O1 O 0.7346(3) 0.0094(2) 0.6532(2) 0.0446(12) Uani 1 1 d . . .
O2 O 0.5857(3) 0.0262(3) 0.7571(2) 0.0412(11) Uani 1 1 d . . .
O3 O 0.2206(3) 0.5447(2) 0.6937(2) 0.0368(10) Uani 1 1 d . . .
O4 O 0.3759(3) 0.5413(2) 0.7795(2) 0.0394(11) Uani 1 1 d . . .
P1 P 0.66564(12) 0.02685(10) 0.60093(10) 0.0414(4) Uani 1 1 d . . .
P2 P 0.55236(11) 0.08634(10) 0.70131(10) 0.0387(4) Uani 1 1 d . . .
P3 P 0.28383(11) 0.55712(10) 0.63183(10) 0.0409(4) Uani 1 1 d . . .
P4 P 0.40771(11) 0.59692(10) 0.71834(10) 0.0416(4) Uani 1 1 d . . .


_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
C1 C2 1.380(10) . ?
C1 C6 1.438(9) . ?
C1 P1 1.771(6) . ?
C2 C3 1.368(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.334(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.363(9) . ?
C7 C8 1.436(10) . ?
C7 P1 1.689(7) . ?
C8 C9 1.335(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.426(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.369(9) . ?
C13 C18 1.382(9) . ?
C13 P2 1.797(6) . ?
C14 C15 1.380(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.343(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.417(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.358(10) . ?
C19 C20 1.373(10) . ?
C19 P2 1.796(7) . ?
C20 C21 1.372(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.401(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.417(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.357(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N1 1.366(6) . ?
C25 C26 1.380(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.353(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.354(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.362(9) . ?
C28 H28 0.9300 . ?
C29 N1 1.397(7) . ?
C29 C31 1.437(9) . ?
C30 N2 1.384(7) . ?
C30 C31 1.393(9) . ?
C30 C36 1.515(11) . ?
C31 C32 1.379(9) . ?
C32 C33 1.442(9) . ?
C32 Ir1 1.977(6) . ?
C33 C34 1.345(9) . ?
C33 H33 0.9300 . ?
C34 N2 1.359(8) . ?
C34 C35 1.517(12) . ?
C35 F1 1.137(9) . ?
C35 F3 1.268(10) . ?
C35 F2 1.381(10) . ?
C36 F5 1.274(9) . ?
C36 F4 1.290(8) . ?
C36 F6 1.401(9) . ?
C37 N3 1.353(7) . ?
C37 C38 1.361(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.355(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.389(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.383(8) . ?
C40 H40 0.9300 . ?
C41 N3 1.390(6) . ?
C41 C43 1.465(8) . ?
C42 C43 1.345(9) . ?
C42 N4 1.353(7) . ?
C42 C48 1.517(12) . ?
C43 C44 1.385(9) . ?
C44 C45 1.430(8) . ?
C44 Ir1 1.868(7) . ?
C45 C46 1.396(10) . ?
C45 H45 0.9300 . ?
C46 N4 1.396(7) . ?
C46 C47 1.506(10) . ?
C47 F8 1.156(8) . ?
C47 F9 1.264(9) . ?
C47 F7 1.333(9) . ?
C48 F10 1.242(9) . ?
C48 F12 1.356(10) . ?
C48 F11 1.375(9) . ?
C49 C54 1.390(10) . ?
C49 C50 1.412(10) . ?
C49 P3 1.730(7) . ?
C50 C51 1.414(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.397(11) . ?
C51 H51 0.9300 . ?
C52 C53 1.355(11) . ?
C52 H52 0.9300 . ?
C53 C54 1.407(10) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.379(10) . ?
C55 C60 1.383(11) . ?
C55 P3 1.825(7) . ?
C56 C57 1.367(10) . ?
C56 H56 0.9300 . ?
C57 C58 1.380(12) . ?
C57 H57 0.9300 . ?
C58 C59 1.359(12) . ?
C58 H58 0.9300 . ?
C59 C60 1.407(11) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.376(10) . ?
C61 C66 1.404(10) . ?
C61 P4 1.779(7) . ?
C62 C63 1.428(10) . ?
C62 H62 0.9300 . ?
C63 C64 1.392(10) . ?
C63 H63 0.9300 . ?
C64 C65 1.371(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.386(10) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C72 1.351(10) . ?
C67 C68 1.452(9) . ?
C67 P4 1.771(7) . ?
C68 C69 1.339(10) . ?
C68 H68 0.9300 . ?
C69 C70 1.373(11) . ?
C69 H69 0.9300 . ?
C70 C71 1.390(10) . ?
C70 H70 0.9300 . ?
C71 C72 1.371(10) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.369(10) . ?
C73 N6 1.383(7) . ?
C73 H73 0.9300 . ?
C74 C75 1.316(10) . ?
C74 H74 0.9300 . ?
C75 C76 1.384(10) . ?
C75 H75 0.9300 . ?
C76 C77 1.422(9) . ?
C76 H76 0.9300 . ?
C77 N6 1.315(6) . ?
C77 C79 1.433(10) . ?
C78 C79 1.348(10) . ?
C78 N7 1.385(8) . ?
C78 C84 1.519(12) . ?
C79 C80 1.363(10) . ?
C80 C81 1.396(9) . ?
C80 Ir2 1.896(6) . ?
C81 C82 1.378(10) . ?
C81 H81 0.9300 . ?
C82 N7 1.413(8) . ?
C82 C83 1.488(11) . ?
C83 F14 1.318(10) . ?
C83 F13 1.321(11) . ?
C83 F15 1.351(11) . ?
C84 F16 1.233(9) . ?
C84 F18 1.298(9) . ?
C84 F17 1.320(9) . ?
C85 C86 1.363(9) . ?
C85 N8 1.403(7) . ?
C85 H85 0.9300 . ?
C86 C87 1.362(10) . ?
C86 H86 0.9300 . ?
C87 C88 1.334(11) . ?
C87 H87 0.9300 . ?
C88 C89 1.376(9) . ?
C88 H88 0.9300 . ?
C89 N8 1.403(6) . ?
C89 C91 1.491(7) . ?
C90 N9 1.342(9) . ?
C90 C91 1.377(7) . ?
C90 C96 1.469(10) . ?
C91 C92 1.366(10) . ?
C92 C93 1.356(10) . ?
C92 Ir2 1.944(7) . ?
C93 C94 1.411(10) . ?
C93 H93 0.9300 . ?
C94 N9 1.379(10) . ?
C94 C95 1.483(13) . ?
C95 F19 1.192(12) . ?
C95 F21 1.203(12) . ?
C95 F20 1.358(12) . ?
C96 F24 1.253(11) . ?
C96 F23 1.308(11) . ?
C96 F22 1.341(10) . ?
Ir1 N3 2.004(6) . ?
Ir1 N1 2.006(5) . ?
Ir1 O1 2.125(5) . ?
Ir1 O2 2.167(4) . ?
Ir2 N8 1.981(5) . ?
Ir2 N6 1.989(6) . ?
Ir2 O3 2.097(4) . ?
Ir2 O4 2.139(4) . ?
N5 P2 1.551(6) . ?
N5 P1 1.591(5) . ?
N10 P4 1.537(6) . ?
N10 P3 1.576(5) . ?
O1 P1 1.490(5) . ?
O2 P2 1.498(5) . ?
O3 P3 1.496(5) . ?
O4 P4 1.522(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.1(6) . . ?
C2 C1 P1 122.5(5) . . ?
C6 C1 P1 117.3(5) . . ?
C3 C2 C1 119.9(7) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.1(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 121.2(7) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 121.3(7) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 117.3(7) . . ?
C5 C6 H6 121.4 . . ?
C1 C6 H6 121.4 . . ?
C12 C7 C8 114.6(6) . . ?
C12 C7 P1 122.2(6) . . ?
C8 C7 P1 123.1(5) . . ?
C9 C8 C7 120.8(7) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 122.7(8) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 118.9(7) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 115.7(7) . . ?
C12 C11 H11 122.1 . . ?
C10 C11 H11 122.1 . . ?
C7 C12 C11 127.3(7) . . ?
C7 C12 H12 116.4 . . ?
C11 C12 H12 116.4 . . ?
C14 C13 C18 119.3(6) . . ?
C14 C13 P2 121.5(5) . . ?
C18 C13 P2 119.1(5) . . ?
C13 C14 C15 122.6(7) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 117.3(7) . . ?
C16 C15 H15 121.3 . . ?
C14 C15 H15 121.3 . . ?
C17 C16 C15 122.0(7) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 120.5(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 118.2(7) . . ?
C13 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C24 C19 C20 118.3(7) . . ?
C24 C19 P2 120.0(6) . . ?
C20 C19 P2 121.7(6) . . ?
C21 C20 C19 122.5(7) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C22 119.3(7) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 117.4(7) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
C24 C23 C22 120.6(7) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C19 121.8(7) . . ?
C23 C24 H24 119.1 . . ?
C19 C24 H24 119.1 . . ?
N1 C25 C26 120.8(6) . . ?
N1 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 118.6(7) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C26 C27 C28 121.6(7) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C29 120.8(7) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 N1 118.7(6) . . ?
C28 C29 C31 131.4(7) . . ?
N1 C29 C31 109.8(6) . . ?
N2 C30 C31 119.7(6) . . ?
N2 C30 C36 108.5(5) . . ?
C31 C30 C36 130.6(7) . . ?
C32 C31 C30 120.0(6) . . ?
C32 C31 C29 116.4(6) . . ?
C30 C31 C29 122.7(7) . . ?
C31 C32 C33 119.5(6) . . ?
C31 C32 Ir1 113.2(5) . . ?
C33 C32 Ir1 125.4(5) . . ?
C34 C33 C32 117.6(7) . . ?
C34 C33 H33 121.2 . . ?
C32 C33 H33 121.2 . . ?
C33 C34 N2 123.4(7) . . ?
C33 C34 C35 120.0(7) . . ?
N2 C34 C35 116.5(6) . . ?
F1 C35 F3 122.8(9) . . ?
F1 C35 F2 108.3(7) . . ?
F3 C35 F2 93.3(6) . . ?
F1 C35 C34 111.8(7) . . ?
F3 C35 C34 111.7(7) . . ?
F2 C35 C34 106.2(7) . . ?
F5 C36 F4 111.0(7) . . ?
F5 C36 F6 107.9(6) . . ?
F4 C36 F6 106.0(5) . . ?
F5 C36 C30 108.1(6) . . ?
F4 C36 C30 115.5(7) . . ?
F6 C36 C30 108.1(7) . . ?
N3 C37 C38 121.7(6) . . ?
N3 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C39 C38 C37 119.5(7) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 119.4(7) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 121.4(7) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C40 C41 N3 117.2(5) . . ?
C40 C41 C43 132.0(6) . . ?
N3 C41 C43 110.7(5) . . ?
C43 C42 N4 118.5(6) . . ?
C43 C42 C48 130.5(7) . . ?
N4 C42 C48 110.5(6) . . ?
C42 C43 C44 126.3(6) . . ?
C42 C43 C41 122.0(6) . . ?
C44 C43 C41 111.6(6) . . ?
C43 C44 C45 114.8(6) . . ?
C43 C44 Ir1 121.3(5) . . ?
C45 C44 Ir1 123.2(5) . . ?
C46 C45 C44 119.3(6) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
N4 C46 C45 120.8(6) . . ?
N4 C46 C47 113.6(6) . . ?
C45 C46 C47 125.5(7) . . ?
F8 C47 F9 108.1(6) . . ?
F8 C47 F7 112.4(6) . . ?
F9 C47 F7 105.5(6) . . ?
F8 C47 C46 113.0(7) . . ?
F9 C47 C46 110.3(6) . . ?
F7 C47 C46 107.2(6) . . ?
F10 C48 F12 114.8(7) . . ?
F10 C48 F11 104.9(7) . . ?
F12 C48 F11 113.0(6) . . ?
F10 C48 C42 109.8(7) . . ?
F12 C48 C42 110.6(7) . . ?
F11 C48 C42 103.1(7) . . ?
C54 C49 C50 117.1(7) . . ?
C54 C49 P3 121.6(6) . . ?
C50 C49 P3 121.3(6) . . ?
C49 C50 C51 123.5(8) . . ?
C49 C50 H50 118.3 . . ?
C51 C50 H50 118.3 . . ?
C52 C51 C50 116.7(8) . . ?
C52 C51 H51 121.6 . . ?
C50 C51 H51 121.6 . . ?
C53 C52 C51 120.4(7) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 122.8(7) . . ?
C52 C53 H53 118.6 . . ?
C54 C53 H53 118.6 . . ?
C49 C54 C53 119.3(7) . . ?
C49 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C56 C55 C60 120.8(7) . . ?
C56 C55 P3 118.8(6) . . ?
C60 C55 P3 120.2(6) . . ?
C57 C56 C55 121.1(8) . . ?
C57 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C56 C57 C58 117.1(8) . . ?
C56 C57 H57 121.4 . . ?
C58 C57 H57 121.4 . . ?
C59 C58 C57 124.1(9) . . ?
C59 C58 H58 117.9 . . ?
C57 C58 H58 117.9 . . ?
C58 C59 C60 117.9(9) . . ?
C58 C59 H59 121.1 . . ?
C60 C59 H59 121.1 . . ?
C55 C60 C59 118.8(8) . . ?
C55 C60 H60 120.6 . . ?
C59 C60 H60 120.6 . . ?
C62 C61 C66 120.7(7) . . ?
C62 C61 P4 120.5(5) . . ?
C66 C61 P4 118.8(5) . . ?
C61 C62 C63 118.5(7) . . ?
C61 C62 H62 120.7 . . ?
C63 C62 H62 120.7 . . ?
C64 C63 C62 120.2(7) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C63 119.7(7) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C66 121.0(7) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C65 C66 C61 119.5(7) . . ?
C65 C66 H66 120.2 . . ?
C61 C66 H66 120.2 . . ?
C72 C67 C68 119.6(6) . . ?
C72 C67 P4 120.6(5) . . ?
C68 C67 P4 119.7(6) . . ?
C69 C68 C67 117.6(7) . . ?
C69 C68 H68 121.2 . . ?
C67 C68 H68 121.2 . . ?
C68 C69 C70 122.1(7) . . ?
C68 C69 H69 119.0 . . ?
C70 C69 H69 119.0 . . ?
C69 C70 C71 120.4(7) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C72 C71 C70 118.5(8) . . ?
C72 C71 H71 120.7 . . ?
C70 C71 H71 120.7 . . ?
C67 C72 C71 121.6(7) . . ?
C67 C72 H72 119.2 . . ?
C71 C72 H72 119.2 . . ?
C74 C73 N6 120.7(7) . . ?
C74 C73 H73 119.6 . . ?
N6 C73 H73 119.6 . . ?
C75 C74 C73 119.6(8) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C74 C75 C76 121.7(8) . . ?
C74 C75 H75 119.2 . . ?
C76 C75 H75 119.2 . . ?
C75 C76 C77 117.9(7) . . ?
C75 C76 H76 121.0 . . ?
C77 C76 H76 121.0 . . ?
N6 C77 C76 119.7(6) . . ?
N6 C77 C79 111.2(5) . . ?
C76 C77 C79 129.0(6) . . ?
C79 C78 N7 121.5(7) . . ?
C79 C78 C84 132.3(7) . . ?
N7 C78 C84 103.0(6) . . ?
C78 C79 C80 122.1(7) . . ?
C78 C79 C77 123.8(7) . . ?
C80 C79 C77 113.6(6) . . ?
C79 C80 C81 118.5(6) . . ?
C79 C80 Ir2 116.5(5) . . ?
C81 C80 Ir2 124.1(5) . . ?
C82 C81 C80 120.0(7) . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C82 N7 120.7(6) . . ?
C81 C82 C83 120.8(8) . . ?
N7 C82 C83 118.0(7) . . ?
F14 C83 F13 108.5(7) . . ?
F14 C83 F15 107.0(7) . . ?
F13 C83 F15 102.6(7) . . ?
F14 C83 C82 116.1(8) . . ?
F13 C83 C82 111.2(7) . . ?
F15 C83 C82 110.6(8) . . ?
F16 C84 F18 108.5(6) . . ?
F16 C84 F17 106.9(7) . . ?
F18 C84 F17 103.8(6) . . ?
F16 C84 C78 119.9(7) . . ?
F18 C84 C78 112.3(7) . . ?
F17 C84 C78 104.1(6) . . ?
C86 C85 N8 119.9(6) . . ?
C86 C85 H85 120.0 . . ?
N8 C85 H85 120.0 . . ?
C87 C86 C85 119.9(7) . . ?
C87 C86 H86 120.1 . . ?
C85 C86 H86 120.1 . . ?
C88 C87 C86 121.8(8) . . ?
C88 C87 H87 119.1 . . ?
C86 C87 H87 119.1 . . ?
C87 C88 C89 120.6(7) . . ?
C87 C88 H88 119.7 . . ?
C89 C88 H88 119.7 . . ?
C88 C89 N8 119.3(6) . . ?
C88 C89 C91 131.2(6) . . ?
N8 C89 C91 109.5(4) . . ?
N9 C90 C91 121.4(6) . . ?
N9 C90 C96 111.0(5) . . ?
C91 C90 C96 125.6(6) . . ?
C92 C91 C90 121.3(6) . . ?
C92 C91 C89 114.4(5) . . ?
C90 C91 C89 124.1(5) . . ?
C93 C92 C91 117.9(7) . . ?
C93 C92 Ir2 125.5(6) . . ?
C91 C92 Ir2 116.4(5) . . ?
C92 C93 C94 120.8(8) . . ?
C92 C93 H93 119.6 . . ?
C94 C93 H93 119.6 . . ?
N9 C94 C93 119.8(7) . . ?
N9 C94 C95 112.8(7) . . ?
C93 C94 C95 127.3(9) . . ?
F19 C95 F21 116.6(11) . . ?
F19 C95 F20 101.6(10) . . ?
F21 C95 F20 106.5(9) . . ?
F19 C95 C94 109.0(9) . . ?
F21 C95 C94 115.2(10) . . ?
F20 C95 C94 106.6(9) . . ?
F24 C96 F23 105.2(9) . . ?
F24 C96 F22 104.8(8) . . ?
F23 C96 F22 104.9(7) . . ?
F24 C96 C90 115.2(7) . . ?
F23 C96 C90 112.8(8) . . ?
F22 C96 C90 112.9(8) . . ?
C44 Ir1 C32 93.9(3) . . ?
C44 Ir1 N3 79.22(17) . . ?
C32 Ir1 N3 93.83(19) . . ?
C44 Ir1 N1 99.62(17) . . ?
C32 Ir1 N1 80.06(19) . . ?
N3 Ir1 N1 173.7(2) . . ?
C44 Ir1 O1 171.79(18) . . ?
C32 Ir1 O1 90.7(2) . . ?
N3 Ir1 O1 93.7(2) . . ?
N1 Ir1 O1 87.9(2) . . ?
C44 Ir1 O2 88.0(2) . . ?
C32 Ir1 O2 173.22(19) . . ?
N3 Ir1 O2 92.9(2) . . ?
N1 Ir1 O2 93.21(19) . . ?
O1 Ir1 O2 88.27(18) . . ?
C80 Ir2 C92 95.6(2) . . ?
C80 Ir2 N8 97.89(19) . . ?
C92 Ir2 N8 80.7(3) . . ?
C80 Ir2 N6 78.77(19) . . ?
C92 Ir2 N6 97.3(3) . . ?
N8 Ir2 N6 176.0(2) . . ?
C80 Ir2 O3 173.24(19) . . ?
C92 Ir2 O3 87.0(2) . . ?
N8 Ir2 O3 88.7(2) . . ?
N6 Ir2 O3 94.7(2) . . ?
C80 Ir2 O4 88.38(19) . . ?
C92 Ir2 O4 172.1(2) . . ?
N8 Ir2 O4 91.97(19) . . ?
N6 Ir2 O4 90.2(2) . . ?
O3 Ir2 O4 89.86(16) . . ?
C25 N1 C29 119.4(4) . . ?
C25 N1 Ir1 123.7(3) . . ?
C29 N1 Ir1 116.5(3) . . ?
C34 N2 C30 119.6(4) . . ?
C37 N3 C41 120.5(4) . . ?
C37 N3 Ir1 122.4(4) . . ?
C41 N3 Ir1 116.5(3) . . ?
C42 N4 C46 120.1(5) . . ?
P2 N5 P1 124.0(4) . . ?
C77 N6 C73 120.2(4) . . ?
C77 N6 Ir2 117.6(4) . . ?
C73 N6 Ir2 122.2(4) . . ?
C78 N7 C82 117.0(4) . . ?
C85 N8 C89 118.5(4) . . ?
C85 N8 Ir2 123.7(3) . . ?
C89 N8 Ir2 117.1(3) . . ?
C90 N9 C94 118.5(5) . . ?
P4 N10 P3 127.0(4) . . ?
P1 O1 Ir1 126.1(3) . . ?
P2 O2 Ir1 125.6(3) . . ?
P3 O3 Ir2 126.8(3) . . ?
P4 O4 Ir2 126.4(3) . . ?
O1 P1 N5 116.7(3) . . ?
O1 P1 C7 107.6(2) . . ?
N5 P1 C7 105.3(3) . . ?
O1 P1 C1 107.5(2) . . ?
N5 P1 C1 112.1(2) . . ?
C7 P1 C1 107.2(3) . . ?
O2 P2 N5 116.6(3) . . ?
O2 P2 C19 109.8(2) . . ?
N5 P2 C19 108.3(2) . . ?
O2 P2 C13 109.0(2) . . ?
N5 P2 C13 108.3(2) . . ?
C19 P2 C13 104.3(3) . . ?
O3 P3 N10 116.1(3) . . ?
O3 P3 C49 107.4(2) . . ?
N10 P3 C49 109.9(2) . . ?
O3 P3 C55 108.3(3) . . ?
N10 P3 C55 109.2(2) . . ?
C49 P3 C55 105.5(4) . . ?
O4 P4 N10 115.9(3) . . ?
O4 P4 C67 108.7(3) . . ?
N10 P4 C67 109.8(2) . . ?
O4 P4 C61 106.0(2) . . ?
N10 P4 C61 109.1(2) . . ?
C67 P4 C61 107.0(3) . . ?

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 C1 C2 C3 -0.4(11) . . . . ?
P1 C1 C2 C3 176.1(6) . . . . ?
C1 C2 C3 C4 1.0(11) . . . . ?
C2 C3 C4 C5 0.9(12) . . . . ?
C3 C4 C5 C6 -3.4(13) . . . . ?
C4 C5 C6 C1 3.8(12) . . . . ?
C2 C1 C6 C5 -1.9(11) . . . . ?
P1 C1 C6 C5 -178.6(6) . . . . ?
C12 C7 C8 C9 -1.4(11) . . . . ?
P1 C7 C8 C9 -178.1(6) . . . . ?
C7 C8 C9 C10 3.0(13) . . . . ?
C8 C9 C10 C11 -2.7(12) . . . . ?
C9 C10 C11 C12 0.9(11) . . . . ?
C8 C7 C12 C11 -0.4(11) . . . . ?
P1 C7 C12 C11 176.4(6) . . . . ?
C10 C11 C12 C7 0.6(12) . . . . ?
C18 C13 C14 C15 -4.1(11) . . . . ?
P2 C13 C14 C15 179.6(6) . . . . ?
C13 C14 C15 C16 4.6(11) . . . . ?
C14 C15 C16 C17 -3.8(12) . . . . ?
C15 C16 C17 C18 2.7(13) . . . . ?
C14 C13 C18 C17 2.8(10) . . . . ?
P2 C13 C18 C17 179.1(5) . . . . ?
C16 C17 C18 C13 -2.1(11) . . . . ?
C24 C19 C20 C21 1.4(11) . . . . ?
P2 C19 C20 C21 179.9(6) . . . . ?
C19 C20 C21 C22 1.0(12) . . . . ?
C20 C21 C22 C23 -2.4(11) . . . . ?
C21 C22 C23 C24 1.4(11) . . . . ?
C22 C23 C24 C19 0.9(12) . . . . ?
C20 C19 C24 C23 -2.4(11) . . . . ?
P2 C19 C24 C23 179.1(6) . . . . ?
N1 C25 C26 C27 3.2(11) . . . . ?
C25 C26 C27 C28 -1.8(12) . . . . ?
C26 C27 C28 C29 -0.7(12) . . . . ?
C27 C28 C29 N1 1.8(11) . . . . ?
C27 C28 C29 C31 -179.4(8) . . . . ?
N2 C30 C31 C32 -0.8(10) . . . . ?
C36 C30 C31 C32 -167.0(8) . . . . ?
N2 C30 C31 C29 -169.5(6) . . . . ?
C36 C30 C31 C29 24.3(12) . . . . ?
C28 C29 C31 C32 -159.6(8) . . . . ?
N1 C29 C31 C32 19.4(9) . . . . ?
C28 C29 C31 C30 9.5(13) . . . . ?
N1 C29 C31 C30 -171.6(6) . . . . ?
C30 C31 C32 C33 2.5(10) . . . . ?
C29 C31 C32 C33 171.9(6) . . . . ?
C30 C31 C32 Ir1 167.5(5) . . . . ?
C29 C31 C32 Ir1 -23.1(8) . . . . ?
C31 C32 C33 C34 -4.2(10) . . . . ?
Ir1 C32 C33 C34 -167.3(5) . . . . ?
C32 C33 C34 N2 4.5(10) . . . . ?
C32 C33 C34 C35 -173.4(7) . . . . ?
C33 C34 C35 F1 -20.8(12) . . . . ?
N2 C34 C35 F1 161.2(7) . . . . ?
C33 C34 C35 F3 -162.6(7) . . . . ?
N2 C34 C35 F3 19.4(10) . . . . ?
C33 C34 C35 F2 97.1(8) . . . . ?
N2 C34 C35 F2 -80.9(8) . . . . ?
N2 C30 C36 F5 -140.8(6) . . . . ?
C31 C30 C36 F5 26.6(12) . . . . ?
N2 C30 C36 F4 -15.8(9) . . . . ?
C31 C30 C36 F4 151.6(7) . . . . ?
N2 C30 C36 F6 102.7(6) . . . . ?
C31 C30 C36 F6 -89.9(9) . . . . ?
N3 C37 C38 C39 6.5(11) . . . . ?
C37 C38 C39 C40 -5.7(12) . . . . ?
C38 C39 C40 C41 3.3(12) . . . . ?
C39 C40 C41 N3 -1.5(11) . . . . ?
C39 C40 C41 C43 -177.5(8) . . . . ?
N4 C42 C43 C44 -0.6(12) . . . . ?
C48 C42 C43 C44 170.1(8) . . . . ?
N4 C42 C43 C41 175.3(6) . . . . ?
C48 C42 C43 C41 -14.1(13) . . . . ?
C40 C41 C43 C42 7.4(13) . . . . ?
N3 C41 C43 C42 -168.9(6) . . . . ?
C40 C41 C43 C44 -176.2(8) . . . . ?
N3 C41 C43 C44 7.5(8) . . . . ?
C42 C43 C44 C45 3.0(11) . . . . ?
C41 C43 C44 C45 -173.2(6) . . . . ?
C42 C43 C44 Ir1 173.7(6) . . . . ?
C41 C43 C44 Ir1 -2.4(9) . . . . ?
C43 C44 C45 C46 -1.2(10) . . . . ?
Ir1 C44 C45 C46 -171.8(5) . . . . ?
C44 C45 C46 N4 -2.8(10) . . . . ?
C44 C45 C46 C47 175.4(7) . . . . ?
N4 C46 C47 F8 -67.8(8) . . . . ?
C45 C46 C47 F8 113.9(8) . . . . ?
N4 C46 C47 F9 53.4(8) . . . . ?
C45 C46 C47 F9 -124.9(8) . . . . ?
N4 C46 C47 F7 167.8(5) . . . . ?
C45 C46 C47 F7 -10.5(10) . . . . ?
C43 C42 C48 F10 -176.7(7) . . . . ?
N4 C42 C48 F10 -5.4(9) . . . . ?
C43 C42 C48 F12 -49.0(12) . . . . ?
N4 C42 C48 F12 122.2(6) . . . . ?
C43 C42 C48 F11 72.0(11) . . . . ?
N4 C42 C48 F11 -116.7(6) . . . . ?
C54 C49 C50 C51 -1.9(11) . . . . ?
P3 C49 C50 C51 179.3(6) . . . . ?
C49 C50 C51 C52 2.6(12) . . . . ?
C50 C51 C52 C53 -4.2(13) . . . . ?
C51 C52 C53 C54 5.4(14) . . . . ?
C50 C49 C54 C53 2.7(11) . . . . ?
P3 C49 C54 C53 -178.5(6) . . . . ?
C52 C53 C54 C49 -4.6(13) . . . . ?
C60 C55 C56 C57 -0.9(13) . . . . ?
P3 C55 C56 C57 -176.6(6) . . . . ?
C55 C56 C57 C58 0.4(13) . . . . ?
C56 C57 C58 C59 -1.7(13) . . . . ?
C57 C58 C59 C60 3.4(14) . . . . ?
C56 C55 C60 C59 2.6(12) . . . . ?
P3 C55 C60 C59 178.3(6) . . . . ?
C58 C59 C60 C55 -3.8(12) . . . . ?
C66 C61 C62 C63 4.7(11) . . . . ?
P4 C61 C62 C63 -178.2(6) . . . . ?
C61 C62 C63 C64 -2.8(11) . . . . ?
C62 C63 C64 C65 -2.6(11) . . . . ?
C63 C64 C65 C66 6.1(11) . . . . ?
C64 C65 C66 C61 -4.2(11) . . . . ?
C62 C61 C66 C65 -1.3(11) . . . . ?
P4 C61 C66 C65 -178.5(5) . . . . ?
C72 C67 C68 C69 -1.6(10) . . . . ?
P4 C67 C68 C69 178.8(5) . . . . ?
C67 C68 C69 C70 3.4(11) . . . . ?
C68 C69 C70 C71 -3.6(11) . . . . ?
C69 C70 C71 C72 1.9(11) . . . . ?
C68 C67 C72 C71 0.0(11) . . . . ?
P4 C67 C72 C71 179.6(6) . . . . ?
C70 C71 C72 C67 -0.2(11) . . . . ?
N6 C73 C74 C75 2.2(11) . . . . ?
C73 C74 C75 C76 -2.4(11) . . . . ?
C74 C75 C76 C77 3.6(11) . . . . ?
C75 C76 C77 N6 -4.7(10) . . . . ?
C75 C76 C77 C79 179.3(7) . . . . ?
N7 C78 C79 C80 2.8(11) . . . . ?
C84 C78 C79 C80 159.2(9) . . . . ?
N7 C78 C79 C77 174.7(6) . . . . ?
C84 C78 C79 C77 -28.9(14) . . . . ?
N6 C77 C79 C78 176.2(7) . . . . ?
C76 C77 C79 C78 -7.5(13) . . . . ?
N6 C77 C79 C80 -11.3(9) . . . . ?
C76 C77 C79 C80 165.0(7) . . . . ?
C78 C79 C80 C81 0.0(11) . . . . ?
C77 C79 C80 C81 -172.6(6) . . . . ?
C78 C79 C80 Ir2 -169.7(6) . . . . ?
C77 C79 C80 Ir2 17.6(8) . . . . ?
C79 C80 C81 C82 -2.5(11) . . . . ?
Ir2 C80 C81 C82 166.5(6) . . . . ?
C80 C81 C82 N7 2.1(11) . . . . ?
C80 C81 C82 C83 -170.2(8) . . . . ?
C81 C82 C83 F14 112.6(9) . . . . ?
N7 C82 C83 F14 -60.0(11) . . . . ?
C81 C82 C83 F13 -12.0(12) . . . . ?
N7 C82 C83 F13 175.5(6) . . . . ?
C81 C82 C83 F15 -125.3(8) . . . . ?
N7 C82 C83 F15 62.1(9) . . . . ?
C79 C78 C84 F16 -149.5(9) . . . . ?
N7 C78 C84 F16 10.0(10) . . . . ?
C79 C78 C84 F18 -20.4(13) . . . . ?
N7 C78 C84 F18 139.1(6) . . . . ?
C79 C78 C84 F17 91.3(11) . . . . ?
N7 C78 C84 F17 -109.3(6) . . . . ?
N8 C85 C86 C87 -1.4(11) . . . . ?
C85 C86 C87 C88 1.8(12) . . . . ?
C86 C87 C88 C89 -2.3(13) . . . . ?
C87 C88 C89 N8 2.5(12) . . . . ?
C87 C88 C89 C91 -175.2(7) . . . . ?
N9 C90 C91 C92 -3.3(9) . . . . ?
C96 C90 C91 C92 159.3(7) . . . . ?
N9 C90 C91 C89 172.1(5) . . . . ?
C96 C90 C91 C89 -25.3(9) . . . . ?
C88 C89 C91 C92 164.8(7) . . . . ?
N8 C89 C91 C92 -13.2(7) . . . . ?
C88 C89 C91 C90 -10.9(11) . . . . ?
N8 C89 C91 C90 171.1(5) . . . . ?
C90 C91 C92 C93 6.5(10) . . . . ?
C89 C91 C92 C93 -169.4(6) . . . . ?
C90 C91 C92 Ir2 -168.3(4) . . . . ?
C89 C91 C92 Ir2 15.9(8) . . . . ?
C91 C92 C93 C94 -4.7(11) . . . . ?
Ir2 C92 C93 C94 169.5(6) . . . . ?
C92 C93 C94 N9 -0.1(13) . . . . ?
C92 C93 C94 C95 176.1(9) . . . . ?
N9 C94 C95 F19 176.2(9) . . . . ?
C93 C94 C95 F19 -0.3(16) . . . . ?
N9 C94 C95 F21 -50.6(13) . . . . ?
C93 C94 C95 F21 132.9(11) . . . . ?
N9 C94 C95 F20 67.3(11) . . . . ?
C93 C94 C95 F20 -109.2(11) . . . . ?
N9 C90 C96 F24 135.8(8) . . . . ?
C91 C90 C96 F24 -28.4(11) . . . . ?
N9 C90 C96 F23 -103.4(8) . . . . ?
C91 C90 C96 F23 92.5(9) . . . . ?
N9 C90 C96 F22 15.4(9) . . . . ?
C91 C90 C96 F22 -148.7(6) . . . . ?
C43 C44 Ir1 C32 91.1(6) . . . . ?
C45 C44 Ir1 C32 -99.0(6) . . . . ?
C43 C44 Ir1 N3 -2.1(6) . . . . ?
C45 C44 Ir1 N3 167.9(6) . . . . ?
C43 C44 Ir1 N1 171.6(6) . . . . ?
C45 C44 Ir1 N1 -18.4(6) . . . . ?
C43 C44 Ir1 O1 -32.3(19) . . . . ?
C45 C44 Ir1 O1 137.7(11) . . . . ?
C43 C44 Ir1 O2 -95.5(6) . . . . ?
C45 C44 Ir1 O2 74.5(6) . . . . ?
C31 C32 Ir1 C44 113.4(5) . . . . ?
C33 C32 Ir1 C44 -82.6(6) . . . . ?
C31 C32 Ir1 N3 -167.2(5) . . . . ?
C33 C32 Ir1 N3 -3.2(6) . . . . ?
C31 C32 Ir1 N1 14.3(5) . . . . ?
C33 C32 Ir1 N1 178.3(6) . . . . ?
C31 C32 Ir1 O1 -73.5(5) . . . . ?
C33 C32 Ir1 O1 90.5(6) . . . . ?
C31 C32 Ir1 O2 8(2) . . . . ?
C33 C32 Ir1 O2 171.5(13) . . . . ?
C79 C80 Ir2 C92 -109.6(5) . . . . ?
C81 C80 Ir2 C92 81.3(6) . . . . ?
C79 C80 Ir2 N8 169.1(5) . . . . ?
C81 C80 Ir2 N8 0.0(6) . . . . ?
C79 C80 Ir2 N6 -13.2(5) . . . . ?
C81 C80 Ir2 N6 177.7(6) . . . . ?
C79 C80 Ir2 O3 2(2) . . . . ?
C81 C80 Ir2 O3 -166.7(13) . . . . ?
C79 C80 Ir2 O4 77.3(5) . . . . ?
C81 C80 Ir2 O4 -91.8(6) . . . . ?
C93 C92 Ir2 C80 78.5(7) . . . . ?
C91 C92 Ir2 C80 -107.2(5) . . . . ?
C93 C92 Ir2 N8 175.6(7) . . . . ?
C91 C92 Ir2 N8 -10.1(5) . . . . ?
C93 C92 Ir2 N6 -0.9(7) . . . . ?
C91 C92 Ir2 N6 173.4(6) . . . . ?
C93 C92 Ir2 O3 -95.3(7) . . . . ?
C91 C92 Ir2 O3 79.0(6) . . . . ?
C93 C92 Ir2 O4 -162.0(14) . . . . ?
C91 C92 Ir2 O4 12(2) . . . . ?
C26 C25 N1 C29 -2.1(8) . . . . ?
C26 C25 N1 Ir1 -174.2(5) . . . . ?
C28 C29 N1 C25 -0.4(9) . . . . ?
C31 C29 N1 C25 -179.5(5) . . . . ?
C28 C29 N1 Ir1 172.2(5) . . . . ?
C31 C29 N1 Ir1 -6.8(7) . . . . ?
C44 Ir1 N1 C25 76.2(4) . . . . ?
C32 Ir1 N1 C25 168.5(4) . . . . ?
N3 Ir1 N1 C25 154.9(19) . . . . ?
O1 Ir1 N1 C25 -100.5(4) . . . . ?
O2 Ir1 N1 C25 -12.3(4) . . . . ?
C44 Ir1 N1 C29 -96.1(4) . . . . ?
C32 Ir1 N1 C29 -3.8(4) . . . . ?
N3 Ir1 N1 C29 -17(2) . . . . ?
O1 Ir1 N1 C29 87.2(4) . . . . ?
O2 Ir1 N1 C29 175.4(3) . . . . ?
C33 C34 N2 C30 -2.8(9) . . . . ?
C35 C34 N2 C30 175.1(6) . . . . ?
C31 C30 N2 C34 0.8(8) . . . . ?
C36 C30 N2 C34 169.8(6) . . . . ?
C38 C37 N3 C41 -4.7(9) . . . . ?
C38 C37 N3 Ir1 -175.7(5) . . . . ?
C40 C41 N3 C37 2.1(8) . . . . ?
C43 C41 N3 C37 179.0(5) . . . . ?
C40 C41 N3 Ir1 173.6(5) . . . . ?
C43 C41 N3 Ir1 -9.5(6) . . . . ?
C44 Ir1 N3 C37 178.0(4) . . . . ?
C32 Ir1 N3 C37 84.8(4) . . . . ?
N1 Ir1 N3 C37 98(2) . . . . ?
O1 Ir1 N3 C37 -6.1(4) . . . . ?
O2 Ir1 N3 C37 -94.6(4) . . . . ?
C44 Ir1 N3 C41 6.7(4) . . . . ?
C32 Ir1 N3 C41 -86.5(4) . . . . ?
N1 Ir1 N3 C41 -73(2) . . . . ?
O1 Ir1 N3 C41 -177.5(3) . . . . ?
O2 Ir1 N3 C41 94.1(4) . . . . ?
C43 C42 N4 C46 -3.7(9) . . . . ?
C48 C42 N4 C46 -176.2(6) . . . . ?
C45 C46 N4 C42 5.4(8) . . . . ?
C47 C46 N4 C42 -173.0(6) . . . . ?
C76 C77 N6 C73 4.6(8) . . . . ?
C79 C77 N6 C73 -178.7(5) . . . . ?
C76 C77 N6 Ir2 -176.0(5) . . . . ?
C79 C77 N6 Ir2 0.7(6) . . . . ?
C74 C73 N6 C77 -3.4(9) . . . . ?
C74 C73 N6 Ir2 177.3(5) . . . . ?
C80 Ir2 N6 C77 6.7(4) . . . . ?
C92 Ir2 N6 C77 101.0(4) . . . . ?
N8 Ir2 N6 C77 41(3) . . . . ?
O3 Ir2 N6 C77 -171.4(4) . . . . ?
O4 Ir2 N6 C77 -81.6(4) . . . . ?
C80 Ir2 N6 C73 -173.9(4) . . . . ?
C92 Ir2 N6 C73 -79.7(4) . . . . ?
N8 Ir2 N6 C73 -140(3) . . . . ?
O3 Ir2 N6 C73 7.9(4) . . . . ?
O4 Ir2 N6 C73 97.8(4) . . . . ?
C79 C78 N7 C82 -3.0(9) . . . . ?
C84 C78 N7 C82 -165.3(6) . . . . ?
C81 C82 N7 C78 0.6(9) . . . . ?
C83 C82 N7 C78 173.1(7) . . . . ?
C86 C85 N8 C89 1.6(9) . . . . ?
C86 C85 N8 Ir2 172.0(5) . . . . ?
C88 C89 N8 C85 -2.2(9) . . . . ?
C91 C89 N8 C85 176.1(4) . . . . ?
C88 C89 N8 Ir2 -173.1(5) . . . . ?
C91 C89 N8 Ir2 5.1(6) . . . . ?
C80 Ir2 N8 C85 -73.8(4) . . . . ?
C92 Ir2 N8 C85 -168.2(4) . . . . ?
N6 Ir2 N8 C85 -108(3) . . . . ?
O3 Ir2 N8 C85 104.6(4) . . . . ?
O4 Ir2 N8 C85 14.8(4) . . . . ?
C80 Ir2 N8 C89 96.6(4) . . . . ?
C92 Ir2 N8 C89 2.2(4) . . . . ?
N6 Ir2 N8 C89 63(3) . . . . ?
O3 Ir2 N8 C89 -85.0(3) . . . . ?
O4 Ir2 N8 C89 -174.8(3) . . . . ?
C91 C90 N9 C94 -1.7(8) . . . . ?
C96 C90 N9 C94 -166.6(7) . . . . ?
C93 C94 N9 C90 3.4(11) . . . . ?
C95 C94 N9 C90 -173.4(7) . . . . ?
C44 Ir1 O1 P1 -76.2(14) . . . . ?
C32 Ir1 O1 P1 160.2(3) . . . . ?
N3 Ir1 O1 P1 -105.9(3) . . . . ?
N1 Ir1 O1 P1 80.2(3) . . . . ?
O2 Ir1 O1 P1 -13.1(3) . . . . ?
C44 Ir1 O2 P2 141.3(3) . . . . ?
C32 Ir1 O2 P2 -112.5(17) . . . . ?
N3 Ir1 O2 P2 62.2(4) . . . . ?
N1 Ir1 O2 P2 -119.1(3) . . . . ?
O1 Ir1 O2 P2 -31.3(3) . . . . ?
C80 Ir2 O3 P3 88.9(16) . . . . ?
C92 Ir2 O3 P3 -158.7(4) . . . . ?
N8 Ir2 O3 P3 -77.9(3) . . . . ?
N6 Ir2 O3 P3 104.2(3) . . . . ?
O4 Ir2 O3 P3 14.1(3) . . . . ?
C80 Ir2 O4 P4 -147.4(3) . . . . ?
C92 Ir2 O4 P4 92.6(17) . . . . ?
N8 Ir2 O4 P4 114.7(3) . . . . ?
N6 Ir2 O4 P4 -68.7(4) . . . . ?
O3 Ir2 O4 P4 26.1(3) . . . . ?
Ir1 O1 P1 N5 43.8(4) . . . . ?
Ir1 O1 P1 C7 161.8(3) . . . . ?
Ir1 O1 P1 C1 -83.1(3) . . . . ?
P2 N5 P1 O1 -35.9(5) . . . . ?
P2 N5 P1 C7 -155.2(3) . . . . ?
P2 N5 P1 C1 88.6(4) . . . . ?
C12 C7 P1 O1 -79.3(6) . . . . ?
C8 C7 P1 O1 97.2(6) . . . . ?
C12 C7 P1 N5 45.8(7) . . . . ?
C8 C7 P1 N5 -137.7(6) . . . . ?
C12 C7 P1 C1 165.4(6) . . . . ?
C8 C7 P1 C1 -18.2(7) . . . . ?
C2 C1 P1 O1 -35.3(7) . . . . ?
C6 C1 P1 O1 141.3(5) . . . . ?
C2 C1 P1 N5 -164.8(6) . . . . ?
C6 C1 P1 N5 11.8(6) . . . . ?
C2 C1 P1 C7 80.2(7) . . . . ?
C6 C1 P1 C7 -103.3(6) . . . . ?
Ir1 O2 P2 N5 43.4(4) . . . . ?
Ir1 O2 P2 C19 -80.1(3) . . . . ?
Ir1 O2 P2 C13 166.3(2) . . . . ?
P1 N5 P2 O2 -7.5(5) . . . . ?
P1 N5 P2 C19 116.8(4) . . . . ?
P1 N5 P2 C13 -130.7(4) . . . . ?
C24 C19 P2 O2 -29.9(7) . . . . ?
C20 C19 P2 O2 151.6(5) . . . . ?
C24 C19 P2 N5 -158.1(5) . . . . ?
C20 C19 P2 N5 23.4(7) . . . . ?
C24 C19 P2 C13 86.7(6) . . . . ?
C20 C19 P2 C13 -91.8(6) . . . . ?
C14 C13 P2 O2 -159.7(5) . . . . ?
C18 C13 P2 O2 24.0(6) . . . . ?
C14 C13 P2 N5 -32.0(6) . . . . ?
C18 C13 P2 N5 151.7(5) . . . . ?
C14 C13 P2 C19 83.2(6) . . . . ?
C18 C13 P2 C19 -93.1(6) . . . . ?
Ir2 O3 P3 N10 -40.6(4) . . . . ?
Ir2 O3 P3 C49 -164.0(3) . . . . ?
Ir2 O3 P3 C55 82.5(3) . . . . ?
P4 N10 P3 O3 32.4(6) . . . . ?
P4 N10 P3 C49 154.4(4) . . . . ?
P4 N10 P3 C55 -90.3(5) . . . . ?
C54 C49 P3 O3 -164.7(6) . . . . ?
C50 C49 P3 O3 14.0(7) . . . . ?
C54 C49 P3 N10 68.1(7) . . . . ?
C50 C49 P3 N10 -113.1(6) . . . . ?
C54 C49 P3 C55 -49.4(7) . . . . ?
C50 C49 P3 C55 129.3(6) . . . . ?
C56 C55 P3 O3 38.0(7) . . . . ?
C60 C55 P3 O3 -137.8(6) . . . . ?
C56 C55 P3 N10 165.2(6) . . . . ?
C60 C55 P3 N10 -10.5(7) . . . . ?
C56 C55 P3 C49 -76.8(7) . . . . ?
C60 C55 P3 C49 107.5(7) . . . . ?
Ir2 O4 P4 N10 -37.2(5) . . . . ?
Ir2 O4 P4 C67 87.0(3) . . . . ?
Ir2 O4 P4 C61 -158.4(2) . . . . ?
P3 N10 P4 O4 6.2(6) . . . . ?
P3 N10 P4 C67 -117.4(4) . . . . ?
P3 N10 P4 C61 125.6(4) . . . . ?
C72 C67 P4 O4 34.6(7) . . . . ?
C68 C67 P4 O4 -145.7(5) . . . . ?
C72 C67 P4 N10 162.4(5) . . . . ?
C68 C67 P4 N10 -18.0(6) . . . . ?
C72 C67 P4 C61 -79.4(7) . . . . ?
C68 C67 P4 C61 100.2(6) . . . . ?
C62 C61 P4 O4 151.0(6) . . . . ?
C66 C61 P4 O4 -31.8(6) . . . . ?
C62 C61 P4 N10 25.5(7) . . . . ?
C66 C61 P4 N10 -157.3(5) . . . . ?
C62 C61 P4 C67 -93.2(6) . . . . ?
C66 C61 P4 C67 84.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.627
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.177
####################################################################### 
# 
# 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 996480'
_audit_update_record             
;
2014-04-10 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H30 F12 Ir N5 O2 P2'
_chemical_formula_weight         1190.93

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6205(10)
_cell_length_b                   23.0074(17)
_cell_length_c                   16.9123(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.8690(10)
_cell_angle_gamma                90.00
_cell_volume                     5236.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    2.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28777
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9208
_reflns_number_gt                6371
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0987P)²+6.5493P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9208
_refine_ls_number_parameters     631
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1840
_refine_ls_wR_factor_gt          0.1615
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7918(8) 0.5116(5) 0.9295(6) 0.050(3) Uani 1 1 d . . .
C2 C 0.8755(9) 0.5454(6) 0.9587(8) 0.074(4) Uani 1 1 d . . .
H2 H 0.9112 0.5644 0.9237 0.088 Uiso 1 1 calc R . .
C3 C 0.9039(12) 0.5498(8) 1.0417(10) 0.093(5) Uani 1 1 d . . .
H3 H 0.9587 0.5722 1.0628 0.112 Uiso 1 1 calc R . .
C4 C 0.8509(16) 0.5213(9) 1.0907(9) 0.108(6) Uani 1 1 d . . .
H4 H 0.8710 0.5239 1.1457 0.130 Uiso 1 1 calc R . .
C5 C 0.7745(13) 0.4910(8) 1.0648(8) 0.097(5) Uani 1 1 d . . .
H5 H 0.7380 0.4738 1.1007 0.117 Uiso 1 1 calc R . .
C6 C 0.7449(10) 0.4833(6) 0.9820(7) 0.069(4) Uani 1 1 d . . .
H6 H 0.6925 0.4585 0.9636 0.083 Uiso 1 1 calc R . .
C7 C 0.8500(7) 0.4572(4) 0.7932(6) 0.044(2) Uani 1 1 d . . .
C8 C 0.8572(9) 0.4008(5) 0.8252(9) 0.067(4) Uani 1 1 d . . .
H8 H 0.8185 0.3897 0.8634 0.080 Uiso 1 1 calc R . .
C9 C 0.9221(11) 0.3623(6) 0.7993(12) 0.089(5) Uani 1 1 d . . .
H9 H 0.9290 0.3255 0.8221 0.107 Uiso 1 1 calc R . .
C10 C 0.9761(11) 0.3763(6) 0.7422(10) 0.083(5) Uani 1 1 d . . .
H10 H 1.0164 0.3485 0.7233 0.099 Uiso 1 1 calc R . .
C11 C 0.9715(10) 0.4321(7) 0.7114(9) 0.083(4) Uani 1 1 d . . .
H11 H 1.0107 0.4422 0.6731 0.100 Uiso 1 1 calc R . .
C12 C 0.9095(9) 0.4728(6) 0.7370(8) 0.064(3) Uani 1 1 d . . .
H12 H 0.9075 0.5104 0.7169 0.077 Uiso 1 1 calc R . .
C13 C 0.6206(7) 0.4534(4) 0.6420(6) 0.041(2) Uani 1 1 d . . .
C14 C 0.6705(8) 0.4017(5) 0.6529(7) 0.055(3) Uani 1 1 d . . .
H14 H 0.6808 0.3842 0.7031 0.066 Uiso 1 1 calc R . .
C15 C 0.7053(11) 0.3757(6) 0.5896(11) 0.080(4) Uani 1 1 d . . .
H15 H 0.7403 0.3410 0.5978 0.096 Uiso 1 1 calc R . .
C16 C 0.6893(13) 0.4004(7) 0.5131(11) 0.094(5) Uani 1 1 d . . .
H16 H 0.7114 0.3818 0.4703 0.112 Uiso 1 1 calc R . .
C17 C 0.6421(13) 0.4508(7) 0.5027(8) 0.094(5) Uani 1 1 d . . .
H17 H 0.6331 0.4683 0.4525 0.113 Uiso 1 1 calc R . .
C18 C 0.6051(11) 0.4785(6) 0.5668(7) 0.069(4) Uani 1 1 d . . .
H18 H 0.5706 0.5134 0.5585 0.083 Uiso 1 1 calc R . .
C19 C 0.4606(7) 0.4548(4) 0.7353(6) 0.038(2) Uani 1 1 d . . .
C20 C 0.4570(8) 0.3966(5) 0.7549(6) 0.048(3) Uani 1 1 d . . .
H20 H 0.5157 0.3754 0.7639 0.057 Uiso 1 1 calc R . .
C21 C 0.3670(10) 0.3687(5) 0.7616(8) 0.066(3) Uani 1 1 d U . .
H21 H 0.3661 0.3296 0.7753 0.079 Uiso 1 1 calc R . .
C22 C 0.2801(10) 0.4001(6) 0.7475(7) 0.067(3) Uani 1 1 d U . .
H22 H 0.2196 0.3823 0.7506 0.080 Uiso 1 1 calc R . .
C23 C 0.2839(9) 0.4584(6) 0.7287(8) 0.066(3) Uani 1 1 d . . .
H23 H 0.2252 0.4797 0.7212 0.079 Uiso 1 1 calc R . .
C24 C 0.3709(8) 0.4858(5) 0.7206(7) 0.051(3) Uani 1 1 d . . .
H24 H 0.3706 0.5247 0.7054 0.062 Uiso 1 1 calc R . .
C25 C 0.7532(8) 0.5954(4) 0.6068(6) 0.043(2) Uani 1 1 d . . .
H25 H 0.8023 0.5792 0.6448 0.052 Uiso 1 1 calc R . .
C26 C 0.7595(10) 0.5897(6) 0.5295(7) 0.063(3) Uani 1 1 d . . .
H26 H 0.8142 0.5707 0.5148 0.076 Uiso 1 1 calc R . .
C27 C 0.6895(11) 0.6103(6) 0.4723(7) 0.069(4) Uani 1 1 d . . .
H27 H 0.6943 0.6053 0.4185 0.083 Uiso 1 1 calc R . .
C28 C 0.6087(10) 0.6398(5) 0.4958(7) 0.059(3) Uani 1 1 d . . .
H28 H 0.5583 0.6546 0.4578 0.070 Uiso 1 1 calc R . .
C29 C 0.6053(8) 0.6464(4) 0.5755(5) 0.042(2) Uani 1 1 d . . .
C30 C 0.5304(8) 0.6808(4) 0.6099(6) 0.039(2) Uani 1 1 d . . .
C31 C 0.5416(7) 0.6818(4) 0.6947(6) 0.035(2) Uani 1 1 d . . .
C32 C 0.4757(8) 0.7213(4) 0.7251(6) 0.047(3) Uani 1 1 d . . .
C33 C 0.4011(9) 0.7483(5) 0.6009(7) 0.054(3) Uani 1 1 d . . .
C34 C 0.4602(8) 0.7136(5) 0.5647(7) 0.050(3) Uani 1 1 d . . .
H34 H 0.4530 0.7122 0.5092 0.060 Uiso 1 1 calc R . .
C35 C 0.4748(10) 0.7318(5) 0.8132(7) 0.057(3) Uani 1 1 d . . .
C36 C 0.3262(17) 0.7863(10) 0.5562(11) 0.115(3) Uani 1 1 d U . .
C37 C 0.5397(8) 0.5863(4) 0.8800(6) 0.043(2) Uani 1 1 d . . .
H37 H 0.4946 0.5690 0.8400 0.052 Uiso 1 1 calc R . .
C38 C 0.5285(9) 0.5793(5) 0.9593(7) 0.057(3) Uani 1 1 d . . .
H38 H 0.4764 0.5570 0.9726 0.068 Uiso 1 1 calc R . .
C39 C 0.5946(10) 0.6055(6) 1.0188(7) 0.064(3) Uani 1 1 d . . .
H39 H 0.5880 0.6009 1.0723 0.077 Uiso 1 1 calc R . .
C40 C 0.6709(10) 0.6386(5) 0.9972(7) 0.060(3) Uani 1 1 d . . .
H40 H 0.7161 0.6564 1.0366 0.072 Uiso 1 1 calc R . .
C41 C 0.7519(9) 0.6821(5) 0.8837(6) 0.058(2) Uani 1 1 d U . .
C42 C 0.8222(10) 0.7136(6) 0.9354(8) 0.073(2) Uani 1 1 d U . .
H42 H 0.8289 0.7099 0.9907 0.088 Uiso 1 1 calc R . .
C43 C 0.8820(12) 0.7515(8) 0.8981(10) 0.100(2) Uani 1 1 d U . .
C44 C 0.8062(7) 0.7275(4) 0.7757(6) 0.040(2) Uani 1 1 d . . .
C45 C 0.7423(7) 0.6860(4) 0.8011(6) 0.039(2) Uani 1 1 d U . .
C46 C 0.8058(9) 0.7413(5) 0.6888(7) 0.054(3) Uani 1 1 d . . .
C47 C 0.9647(14) 0.7847(9) 0.9483(10) 0.102(2) Uani 1 1 d U . .
C48 C 0.6804(8) 0.6454(4) 0.9178(6) 0.041(2) Uani 1 1 d . . .
F1 F 0.5660(6) 0.7434(3) 0.8532(4) 0.083(2) Uani 1 1 d . . .
F2 F 0.4215(7) 0.7784(3) 0.8257(4) 0.091(3) Uani 1 1 d . . .
F3 F 0.4383(6) 0.6871(4) 0.8488(5) 0.092(3) Uani 1 1 d . . .
F4 F 0.3442(10) 0.8422(6) 0.5625(9) 0.170(6) Uani 1 1 d U . .
F5 F 0.2358(9) 0.7824(7) 0.5761(7) 0.168(5) Uani 1 1 d U . .
F6 F 0.3122(8) 0.7767(4) 0.4793(5) 0.118(3) Uani 1 1 d U . .
F7 F 0.8520(5) 0.7002(3) 0.6505(4) 0.074(2) Uani 1 1 d . . .
F8 F 0.7151(5) 0.7471(3) 0.6457(4) 0.0598(17) Uani 1 1 d . . .
F9 F 0.8530(6) 0.7916(3) 0.6771(4) 0.078(2) Uani 1 1 d . . .
F10 F 1.0485(7) 0.7850(5) 0.9237(6) 0.118(3) Uani 1 1 d U . .
F11 F 0.9404(9) 0.8423(6) 0.9474(7) 0.148(4) Uani 1 1 d U . .
F12 F 0.9779(7) 0.7713(4) 1.0251(5) 0.108(2) Uani 1 1 d U . .
Ir1 Ir 0.64838(3) 0.625673(15) 0.74665(2) 0.03035(15) Uani 1 1 d . . .
N1 N 0.6499(6) 0.4770(3) 0.8052(5) 0.0393(19) Uani 1 1 d . . .
N2 N 0.6783(6) 0.6236(3) 0.6309(5) 0.0351(18) Uani 1 1 d . . .
N3 N 0.6173(6) 0.6185(3) 0.8599(5) 0.0373(18) Uani 1 1 d . . .
N4 N 0.4092(7) 0.7526(4) 0.6800(6) 0.050(2) Uani 1 1 d . . .
N5 N 0.8737(7) 0.7591(4) 0.8229(6) 0.054(2) Uani 1 1 d . . .
O1 O 0.7689(5) 0.5639(3) 0.7822(4) 0.0395(16) Uani 1 1 d . . .
O2 O 0.5529(5) 0.5524(3) 0.7028(4) 0.0380(15) Uani 1 1 d . . .
P1 P 0.75800(19) 0.50578(11) 0.82196(15) 0.0366(6) Uani 1 1 d . . .
P2 P 0.57645(19) 0.48907(10) 0.72509(15) 0.0346(6) Uani 1 1 d . . .


_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
C1 C6 1.340(16) . ?
C1 C2 1.405(16) . ?
C1 P1 1.811(11) . ?
C2 C3 1.401(19) . ?
C2 H2 0.9300 . ?
C3 C4 1.35(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.27(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.406(17) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.387(16) . ?
C7 C8 1.405(16) . ?
C7 P1 1.801(11) . ?
C8 C9 1.368(18) . ?
C8 H8 0.9300 . ?
C9 C10 1.34(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(19) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(17) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.367(14) . ?
C13 C18 1.382(15) . ?
C13 P2 1.809(10) . ?
C14 C15 1.373(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.40(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.32(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.416(18) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.381(14) . ?
C19 C24 1.404(14) . ?
C19 P2 1.796(10) . ?
C20 C21 1.404(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(18) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(16) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N2 1.326(12) . ?
C25 C26 1.330(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.336(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.403(18) . ?
C27 H27 0.9300 . ?
C28 C29 1.364(14) . ?
C28 H28 0.9300 . ?
C29 N2 1.361(12) . ?
C29 C30 1.479(14) . ?
C30 C34 1.358(14) . ?
C30 C31 1.419(13) . ?
C31 C32 1.429(13) . ?
C31 Ir1 2.039(9) . ?
C32 N4 1.307(12) . ?
C32 C35 1.511(15) . ?
C33 N4 1.328(14) . ?
C33 C34 1.346(15) . ?
C33 C36 1.462(19) . ?
C34 H34 0.9300 . ?
C35 F3 1.326(14) . ?
C35 F2 1.330(12) . ?
C35 F1 1.347(14) . ?
C36 F6 1.304(19) . ?
C36 F4 1.31(2) . ?
C36 F5 1.33(2) . ?
C37 N3 1.376(12) . ?
C37 C38 1.383(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.381(16) . ?
C38 H38 0.9300 . ?
C39 C40 1.382(17) . ?
C39 H39 0.9300 . ?
C40 C48 1.379(14) . ?
C40 H40 0.9300 . ?
C41 C45 1.385(14) . ?
C41 C42 1.396(15) . ?
C41 C48 1.471(14) . ?
C42 C43 1.41(2) . ?
C42 H42 0.9300 . ?
C43 N5 1.273(18) . ?
C43 C47 1.509(19) . ?
C44 N5 1.336(12) . ?
C44 C45 1.404(13) . ?
C44 C46 1.503(15) . ?
C45 Ir1 2.012(9) . ?
C46 F8 1.341(13) . ?
C46 F9 1.353(12) . ?
C46 F7 1.354(13) . ?
C47 F10 1.273(19) . ?
C47 F12 1.320(18) . ?
C47 F11 1.37(2) . ?
C48 N3 1.350(12) . ?
Ir1 N3 2.031(8) . ?
Ir1 N2 2.061(8) . ?
Ir1 O1 2.184(6) . ?
Ir1 O2 2.188(6) . ?
N1 P2 1.579(8) . ?
N1 P1 1.600(8) . ?
O1 P1 1.514(7) . ?
O2 P2 1.526(7) . ?

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
C6 C1 C2 118.7(11) . . ?
C6 C1 P1 123.8(9) . . ?
C2 C1 P1 117.4(10) . . ?
C3 C2 C1 118.4(15) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 119.3(15) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 122.7(15) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 120.3(16) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.4(14) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C12 C7 C8 119.2(11) . . ?
C12 C7 P1 122.0(8) . . ?
C8 C7 P1 118.7(9) . . ?
C9 C8 C7 119.0(14) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 C9 C8 121.9(15) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 119.7(12) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.4(14) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 119.5(12) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
C14 C13 C18 119.4(11) . . ?
C14 C13 P2 120.5(8) . . ?
C18 C13 P2 120.1(9) . . ?
C13 C14 C15 119.8(13) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 121.4(14) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 118.7(13) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 121.1(15) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 119.5(13) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C24 118.2(10) . . ?
C20 C19 P2 120.9(8) . . ?
C24 C19 P2 120.9(8) . . ?
C19 C20 C21 121.8(11) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 118.9(12) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 119.3(12) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 122.3(12) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C19 119.4(11) . . ?
C23 C24 H24 120.3 . . ?
C19 C24 H24 120.3 . . ?
N2 C25 C26 121.3(10) . . ?
N2 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 122.0(12) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C26 C27 C28 118.1(11) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
C29 C28 C27 118.8(11) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
N2 C29 C28 120.3(10) . . ?
N2 C29 C30 114.2(8) . . ?
C28 C29 C30 125.4(10) . . ?
C34 C30 C31 121.1(9) . . ?
C34 C30 C29 123.0(9) . . ?
C31 C30 C29 115.7(9) . . ?
C30 C31 C32 113.5(9) . . ?
C30 C31 Ir1 112.6(7) . . ?
C32 C31 Ir1 133.9(7) . . ?
N4 C32 C31 123.9(10) . . ?
N4 C32 C35 112.2(9) . . ?
C31 C32 C35 123.9(9) . . ?
N4 C33 C34 122.6(10) . . ?
N4 C33 C36 114.8(12) . . ?
C34 C33 C36 122.5(13) . . ?
C33 C34 C30 119.5(10) . . ?
C33 C34 H34 120.2 . . ?
C30 C34 H34 120.2 . . ?
F3 C35 F2 107.5(10) . . ?
F3 C35 F1 107.9(10) . . ?
F2 C35 F1 104.1(10) . . ?
F3 C35 C32 112.7(11) . . ?
F2 C35 C32 111.9(9) . . ?
F1 C35 C32 112.3(10) . . ?
F6 C36 F4 104.2(17) . . ?
F6 C36 F5 104.0(18) . . ?
F4 C36 F5 102.4(16) . . ?
F6 C36 C33 113.4(15) . . ?
F4 C36 C33 115.9(18) . . ?
F5 C36 C33 115.4(18) . . ?
N3 C37 C38 120.4(10) . . ?
N3 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 119.9(11) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 118.8(11) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C48 C40 C39 120.5(11) . . ?
C48 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C45 C41 C42 123.2(11) . . ?
C45 C41 C48 117.8(9) . . ?
C42 C41 C48 118.9(10) . . ?
C41 C42 C43 115.4(12) . . ?
C41 C42 H42 122.3 . . ?
C43 C42 H42 122.3 . . ?
N5 C43 C42 124.5(12) . . ?
N5 C43 C47 115.8(14) . . ?
C42 C43 C47 119.7(14) . . ?
N5 C44 C45 126.2(9) . . ?
N5 C44 C46 111.6(9) . . ?
C45 C44 C46 122.3(9) . . ?
C41 C45 C44 112.7(9) . . ?
C41 C45 Ir1 111.8(7) . . ?
C44 C45 Ir1 135.2(8) . . ?
F8 C46 F9 104.7(9) . . ?
F8 C46 F7 105.5(9) . . ?
F9 C46 F7 105.2(9) . . ?
F8 C46 C44 114.6(9) . . ?
F9 C46 C44 113.1(9) . . ?
F7 C46 C44 112.9(10) . . ?
F10 C47 F12 109.3(16) . . ?
F10 C47 F11 102.6(14) . . ?
F12 C47 F11 103.4(14) . . ?
F10 C47 C43 116.6(15) . . ?
F12 C47 C43 114.3(14) . . ?
F11 C47 C43 109.0(16) . . ?
N3 C48 C40 120.6(10) . . ?
N3 C48 C41 111.4(9) . . ?
C40 C48 C41 128.0(10) . . ?
C45 Ir1 N3 80.5(4) . . ?
C45 Ir1 C31 97.0(4) . . ?
N3 Ir1 C31 102.7(3) . . ?
C45 Ir1 N2 104.2(4) . . ?
N3 Ir1 N2 174.0(3) . . ?
C31 Ir1 N2 80.6(3) . . ?
C45 Ir1 O1 85.7(3) . . ?
N3 Ir1 O1 86.8(3) . . ?
C31 Ir1 O1 170.4(3) . . ?
N2 Ir1 O1 89.8(3) . . ?
C45 Ir1 O2 171.7(3) . . ?
N3 Ir1 O2 93.3(3) . . ?
C31 Ir1 O2 89.7(3) . . ?
N2 Ir1 O2 81.7(3) . . ?
O1 Ir1 O2 88.5(2) . . ?
P2 N1 P1 121.5(5) . . ?
C25 N2 C29 119.5(8) . . ?
C25 N2 Ir1 125.2(7) . . ?
C29 N2 Ir1 114.5(6) . . ?
C48 N3 C37 119.7(9) . . ?
C48 N3 Ir1 116.4(6) . . ?
C37 N3 Ir1 123.8(7) . . ?
C32 N4 C33 119.3(9) . . ?
C43 N5 C44 117.9(10) . . ?
P1 O1 Ir1 125.2(4) . . ?
P2 O2 Ir1 124.1(4) . . ?
O1 P1 N1 115.9(4) . . ?
O1 P1 C7 107.9(5) . . ?
N1 P1 C7 110.8(4) . . ?
O1 P1 C1 110.7(5) . . ?
N1 P1 C1 107.1(5) . . ?
C7 P1 C1 103.8(5) . . ?
O2 P2 N1 117.5(4) . . ?
O2 P2 C19 106.8(4) . . ?
N1 P2 C19 106.8(4) . . ?
O2 P2 C13 108.9(4) . . ?
N1 P2 C13 110.1(5) . . ?
C19 P2 C13 106.1(4) . . ?

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 C1 C2 C3 -2.5(19) . . . . ?
P1 C1 C2 C3 -179.0(10) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C3 C4 C5 C6 4(3) . . . . ?
C2 C1 C6 C5 5(2) . . . . ?
P1 C1 C6 C5 -178.8(11) . . . . ?
C4 C5 C6 C1 -5(3) . . . . ?
C12 C7 C8 C9 -0.8(17) . . . . ?
P1 C7 C8 C9 175.5(10) . . . . ?
C7 C8 C9 C10 -3(2) . . . . ?
C8 C9 C10 C11 4(2) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C10 C11 C12 C7 -1(2) . . . . ?
C8 C7 C12 C11 2.6(18) . . . . ?
P1 C7 C12 C11 -173.6(10) . . . . ?
C18 C13 C14 C15 0.6(17) . . . . ?
P2 C13 C14 C15 -178.7(9) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C14 C13 C18 C17 -0.8(19) . . . . ?
P2 C13 C18 C17 178.5(10) . . . . ?
C16 C17 C18 C13 2(2) . . . . ?
C24 C19 C20 C21 -1.1(16) . . . . ?
P2 C19 C20 C21 -178.7(9) . . . . ?
C19 C20 C21 C22 0.6(18) . . . . ?
C20 C21 C22 C23 -1.2(19) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C22 C23 C24 C19 -3.0(19) . . . . ?
C20 C19 C24 C23 2.2(16) . . . . ?
P2 C19 C24 C23 179.8(9) . . . . ?
N2 C25 C26 C27 -2.2(19) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C26 C27 C28 C29 0.4(19) . . . . ?
C27 C28 C29 N2 -1.4(17) . . . . ?
C27 C28 C29 C30 174.2(11) . . . . ?
N2 C29 C30 C34 170.5(10) . . . . ?
C28 C29 C30 C34 -5.3(17) . . . . ?
N2 C29 C30 C31 -4.0(13) . . . . ?
C28 C29 C30 C31 -179.8(11) . . . . ?
C34 C30 C31 C32 -2.2(14) . . . . ?
C29 C30 C31 C32 172.4(9) . . . . ?
C34 C30 C31 Ir1 177.5(8) . . . . ?
C29 C30 C31 Ir1 -8.0(11) . . . . ?
C30 C31 C32 N4 1.8(15) . . . . ?
Ir1 C31 C32 N4 -177.7(8) . . . . ?
C30 C31 C32 C35 -178.2(10) . . . . ?
Ir1 C31 C32 C35 2.3(17) . . . . ?
N4 C33 C34 C30 1.0(18) . . . . ?
C36 C33 C34 C30 177.9(15) . . . . ?
C31 C30 C34 C33 0.9(16) . . . . ?
C29 C30 C34 C33 -173.3(10) . . . . ?
N4 C32 C35 F3 108.6(11) . . . . ?
C31 C32 C35 F3 -71.4(15) . . . . ?
N4 C32 C35 F2 -12.7(15) . . . . ?
C31 C32 C35 F2 167.3(10) . . . . ?
N4 C32 C35 F1 -129.4(10) . . . . ?
C31 C32 C35 F1 50.6(15) . . . . ?
N4 C33 C36 F6 -172.9(16) . . . . ?
C34 C33 C36 F6 10(3) . . . . ?
N4 C33 C36 F4 67(2) . . . . ?
C34 C33 C36 F4 -110.5(19) . . . . ?
N4 C33 C36 F5 -53(2) . . . . ?
C34 C33 C36 F5 129.9(17) . . . . ?
N3 C37 C38 C39 0.9(17) . . . . ?
C37 C38 C39 C40 0.4(19) . . . . ?
C38 C39 C40 C48 0(2) . . . . ?
C45 C41 C42 C43 2(2) . . . . ?
C48 C41 C42 C43 -174.7(13) . . . . ?
C41 C42 C43 N5 2(3) . . . . ?
C41 C42 C43 C47 -176.0(15) . . . . ?
C42 C41 C45 C44 -3.7(17) . . . . ?
C48 C41 C45 C44 172.6(10) . . . . ?
C42 C41 C45 Ir1 171.3(11) . . . . ?
C48 C41 C45 Ir1 -12.4(14) . . . . ?
N5 C44 C45 C41 3.0(15) . . . . ?
C46 C44 C45 C41 -177.3(10) . . . . ?
N5 C44 C45 Ir1 -170.4(8) . . . . ?
C46 C44 C45 Ir1 9.4(16) . . . . ?
N5 C44 C46 F8 -136.0(9) . . . . ?
C45 C44 C46 F8 44.2(14) . . . . ?
N5 C44 C46 F9 -16.1(14) . . . . ?
C45 C44 C46 F9 164.1(10) . . . . ?
N5 C44 C46 F7 103.2(10) . . . . ?
C45 C44 C46 F7 -76.6(13) . . . . ?
N5 C43 C47 F10 -44(3) . . . . ?
C42 C43 C47 F10 133.9(19) . . . . ?
N5 C43 C47 F12 -173.4(17) . . . . ?
C42 C43 C47 F12 5(3) . . . . ?
N5 C43 C47 F11 71(2) . . . . ?
C42 C43 C47 F11 -110.5(19) . . . . ?
C39 C40 C48 N3 -2.0(18) . . . . ?
C39 C40 C48 C41 175.3(12) . . . . ?
C45 C41 C48 N3 2.9(15) . . . . ?
C42 C41 C48 N3 179.4(11) . . . . ?
C45 C41 C48 C40 -174.6(12) . . . . ?
C42 C41 C48 C40 2(2) . . . . ?
C41 C45 Ir1 N3 12.6(8) . . . . ?
C44 C45 Ir1 N3 -173.9(11) . . . . ?
C41 C45 Ir1 C31 114.4(8) . . . . ?
C44 C45 Ir1 C31 -72.2(10) . . . . ?
C41 C45 Ir1 N2 -163.6(8) . . . . ?
C44 C45 Ir1 N2 9.9(11) . . . . ?
C41 C45 Ir1 O1 -74.8(8) . . . . ?
C44 C45 Ir1 O1 98.6(10) . . . . ?
C41 C45 Ir1 O2 -29(3) . . . . ?
C44 C45 Ir1 O2 144.4(19) . . . . ?
C30 C31 Ir1 C45 115.1(7) . . . . ?
C32 C31 Ir1 C45 -65.4(10) . . . . ?
C30 C31 Ir1 N3 -163.1(7) . . . . ?
C32 C31 Ir1 N3 16.4(10) . . . . ?
C30 C31 Ir1 N2 11.8(7) . . . . ?
C32 C31 Ir1 N2 -168.7(10) . . . . ?
C30 C31 Ir1 O1 9(2) . . . . ?
C32 C31 Ir1 O1 -171.1(13) . . . . ?
C30 C31 Ir1 O2 -69.8(7) . . . . ?
C32 C31 Ir1 O2 109.7(10) . . . . ?
C26 C25 N2 C29 1.2(15) . . . . ?
C26 C25 N2 Ir1 170.6(9) . . . . ?
C28 C29 N2 C25 0.6(15) . . . . ?
C30 C29 N2 C25 -175.4(9) . . . . ?
C28 C29 N2 Ir1 -169.9(9) . . . . ?
C30 C29 N2 Ir1 14.0(11) . . . . ?
C45 Ir1 N2 C25 80.7(8) . . . . ?
N3 Ir1 N2 C25 -60(3) . . . . ?
C31 Ir1 N2 C25 175.6(8) . . . . ?
O1 Ir1 N2 C25 -4.8(8) . . . . ?
O2 Ir1 N2 C25 -93.3(8) . . . . ?
C45 Ir1 N2 C29 -109.4(7) . . . . ?
N3 Ir1 N2 C29 109(3) . . . . ?
C31 Ir1 N2 C29 -14.5(7) . . . . ?
O1 Ir1 N2 C29 165.1(7) . . . . ?
O2 Ir1 N2 C29 76.6(7) . . . . ?
C40 C48 N3 C37 3.3(15) . . . . ?
C41 C48 N3 C37 -174.4(9) . . . . ?
C40 C48 N3 Ir1 -173.9(9) . . . . ?
C41 C48 N3 Ir1 8.3(11) . . . . ?
C38 C37 N3 C48 -2.7(14) . . . . ?
C38 C37 N3 Ir1 174.3(8) . . . . ?
C45 Ir1 N3 C48 -12.0(7) . . . . ?
C31 Ir1 N3 C48 -107.0(7) . . . . ?
N2 Ir1 N3 C48 130(3) . . . . ?
O1 Ir1 N3 C48 74.2(7) . . . . ?
O2 Ir1 N3 C48 162.5(7) . . . . ?
C45 Ir1 N3 C37 170.9(8) . . . . ?
C31 Ir1 N3 C37 75.8(8) . . . . ?
N2 Ir1 N3 C37 -47(3) . . . . ?
O1 Ir1 N3 C37 -102.9(7) . . . . ?
O2 Ir1 N3 C37 -14.6(7) . . . . ?
C31 C32 N4 C33 -0.1(16) . . . . ?
C35 C32 N4 C33 179.9(11) . . . . ?
C34 C33 N4 C32 -1.4(18) . . . . ?
C36 C33 N4 C32 -178.5(14) . . . . ?
C42 C43 N5 C44 -3(3) . . . . ?
C47 C43 N5 C44 175.3(14) . . . . ?
C45 C44 N5 C43 0.1(19) . . . . ?
C46 C44 N5 C43 -179.7(13) . . . . ?
C45 Ir1 O1 P1 132.2(5) . . . . ?
N3 Ir1 O1 P1 51.6(5) . . . . ?
C31 Ir1 O1 P1 -121.1(17) . . . . ?
N2 Ir1 O1 P1 -123.5(5) . . . . ?
O2 Ir1 O1 P1 -41.8(5) . . . . ?
C45 Ir1 O2 P2 -29(2) . . . . ?
N3 Ir1 O2 P2 -70.5(5) . . . . ?
C31 Ir1 O2 P2 -173.2(5) . . . . ?
N2 Ir1 O2 P2 106.3(5) . . . . ?
O1 Ir1 O2 P2 16.2(5) . . . . ?
Ir1 O1 P1 N1 25.5(6) . . . . ?
Ir1 O1 P1 C7 150.4(5) . . . . ?
Ir1 O1 P1 C1 -96.7(5) . . . . ?
P2 N1 P1 O1 28.6(7) . . . . ?
P2 N1 P1 C7 -94.8(7) . . . . ?
P2 N1 P1 C1 152.7(6) . . . . ?
C12 C7 P1 O1 -6.2(10) . . . . ?
C8 C7 P1 O1 177.6(8) . . . . ?
C12 C7 P1 N1 121.7(9) . . . . ?
C8 C7 P1 N1 -54.5(10) . . . . ?
C12 C7 P1 C1 -123.7(10) . . . . ?
C8 C7 P1 C1 60.1(10) . . . . ?
C6 C1 P1 O1 142.4(10) . . . . ?
C2 C1 P1 O1 -41.2(10) . . . . ?
C6 C1 P1 N1 15.2(12) . . . . ?
C2 C1 P1 N1 -168.4(9) . . . . ?
C6 C1 P1 C7 -102.0(11) . . . . ?
C2 C1 P1 C7 74.4(10) . . . . ?
Ir1 O2 P2 N1 22.7(6) . . . . ?
Ir1 O2 P2 C19 142.5(5) . . . . ?
Ir1 O2 P2 C13 -103.3(5) . . . . ?
P1 N1 P2 O2 -54.4(7) . . . . ?
P1 N1 P2 C19 -174.2(6) . . . . ?
P1 N1 P2 C13 71.0(7) . . . . ?
C20 C19 P2 O2 179.6(8) . . . . ?
C24 C19 P2 O2 2.1(9) . . . . ?
C20 C19 P2 N1 -53.9(9) . . . . ?
C24 C19 P2 N1 128.5(9) . . . . ?
C20 C19 P2 C13 63.5(9) . . . . ?
C24 C19 P2 C13 -114.0(9) . . . . ?
C14 C13 P2 O2 163.0(8) . . . . ?
C18 C13 P2 O2 -16.2(10) . . . . ?
C14 C13 P2 N1 32.9(9) . . . . ?
C18 C13 P2 N1 -146.4(9) . . . . ?
C14 C13 P2 C19 -82.4(9) . . . . ?
C18 C13 P2 C19 98.4(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.352
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.243
