# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20181021zyx_cf3PN_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1885886'
loop_
_audit_author_name
_audit_author_address
'Ning Su'
;Nanjing university
China
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H24 F12 Ir N5 P0 S2'
_chemical_formula_weight         1119.01

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.4204(6)
_cell_length_b                   26.2335(16)
_cell_length_c                   16.5370(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.1480(10)
_cell_angle_gamma                90
_cell_volume                     4319.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5317
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      22.78

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.279
_shelx_estimated_absorpt_T_min   0.532
_shelx_estimated_absorpt_T_max   0.639
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5436
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24278
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.504
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7619
_reflns_number_gt                5489
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+4.5679P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7619
_refine_ls_number_parameters     602
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_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_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
C1 C 0.4956(8) 0.1007(3) 0.5539(5) 0.079(2) Uani 1 1 d . . . . .
C2 C 0.5033(6) 0.1291(3) 0.6323(4) 0.0635(18) Uani 1 1 d . . . . .
C3 C 0.6177(7) 0.1265(4) 0.6989(5) 0.104(3) Uani 1 1 d . . . . .
H3 H 0.692763 0.109125 0.693928 0.125 Uiso 1 1 calc R U . . .
C4 C 0.6197(7) 0.1489(4) 0.7699(4) 0.107(3) Uani 1 1 d . . . . .
H4 H 0.697886 0.145914 0.814832 0.128 Uiso 1 1 calc DR U . . .
C5 C 0.5133(6) 0.1773(3) 0.7843(4) 0.059 Uani 1 1 d . . . . .
C6 C 0.3975(6) 0.1584(2) 0.6387(3) 0.054 Uani 1 1 d . . . . .
H6 H 0.322444 0.161670 0.591677 0.064 Uiso 1 1 calc R U . . .
C7 C 0.5002(6) 0.1996(2) 0.8624(3) 0.0513(15) Uani 1 1 d . . . . .
C8 C 0.5910(6) 0.1975(3) 0.9466(4) 0.0583(16) Uani 1 1 d . . . . .
C9 C 0.7185(7) 0.1749(3) 0.9755(4) 0.093(3) Uani 1 1 d . . . . .
H9 H 0.750021 0.158203 0.935605 0.112 Uiso 1 1 calc DR U . . .
C10 C 0.7968(8) 0.1752(4) 1.0534(5) 0.110(3) Uani 1 1 d . . . . .
H10 H 0.881179 0.160039 1.066924 0.132 Uiso 1 1 calc R U . . .
C11 C 0.7532(8) 0.1982(4) 1.1151(5) 0.111(3) Uani 1 1 d . . . . .
H11 H 0.807379 0.197942 1.171011 0.133 Uiso 1 1 calc R U . . .
C12 C 0.6318(8) 0.2211(4) 1.0951(4) 0.103(3) Uani 1 1 d . . . . .
H12 H 0.602933 0.237020 1.136917 0.124 Uiso 1 1 calc R U . . .
C13 C 0.5498(6) 0.2210(3) 1.0115(4) 0.070(2) Uani 1 1 d . . . . .
C14 C 0.3538(7) 0.2456(3) 0.9177(4) 0.076(2) Uani 1 1 d . . . . .
H14 H 0.272138 0.262583 0.906786 0.092 Uiso 1 1 calc R U . . .
C15 C -0.1980(6) 0.1727(3) 0.4879(4) 0.074(2) Uani 1 1 d . . . . .
H15 H -0.223026 0.153515 0.528128 0.089 Uiso 1 1 calc R U . . .
C16 C -0.2840(7) 0.1777(3) 0.4083(5) 0.087(2) Uani 1 1 d . . . . .
H16 H -0.366628 0.161188 0.394278 0.105 Uiso 1 1 calc R U . . .
C17 C -0.2501(8) 0.2070(4) 0.3477(4) 0.088(3) Uani 1 1 d . . . . .
H17 H -0.309177 0.209091 0.293313 0.105 Uiso 1 1 calc R U . . .
C18 C -0.1327(8) 0.2326(3) 0.3669(4) 0.083(2) Uani 1 1 d . . . . .
H18 H -0.111718 0.252362 0.325816 0.100 Uiso 1 1 calc R U . . .
C19 C -0.0410(7) 0.2295(3) 0.4496(4) 0.0642(18) Uani 1 1 d . . . . .
C20 C 0.1490(7) 0.2577(3) 0.5451(4) 0.071(2) Uani 1 1 d . . . . .
H20 H 0.222905 0.279426 0.558667 0.086 Uiso 1 1 calc R U . . .
C21 C 0.0295(6) 0.1937(2) 0.5906(3) 0.0511(15) Uani 1 1 d . . . . .
C22 C -0.0707(6) 0.1967(3) 0.5095(4) 0.0586(17) Uani 1 1 d . . . . .
C23 C 0.0350(6) 0.1596(2) 0.6619(4) 0.0530(15) Uani 1 1 d . . . . .
C24 C -0.0433(6) 0.1159(3) 0.6573(4) 0.0665(18) Uani 1 1 d . . . . .
H24 H -0.099301 0.105242 0.605189 0.080 Uiso 1 1 calc R U . . .
C25 C -0.0387(6) 0.0884(3) 0.7291(4) 0.0687(19) Uani 1 1 d . . . . .
H25 H -0.091645 0.059500 0.725682 0.082 Uiso 1 1 calc R U . . .
C26 C 0.0456(6) 0.1043(2) 0.8066(4) 0.0572(16) Uani 1 1 d . . . . .
C27 C 0.1328(6) 0.1445(2) 0.8099(4) 0.0571(16) Uani 1 1 d . . . . .
H27 H 0.192772 0.153314 0.861836 0.069 Uiso 1 1 calc R U . . .
C28 C 0.2287(5) 0.3396(3) 0.7425(3) 0.0547(16) Uani 1 1 d . . . . .
C29 C 0.2952(7) 0.4265(3) 0.7228(4) 0.0671(18) Uani 1 1 d . . . . .
C30 C 0.2948(8) 0.4275(3) 0.6404(5) 0.100(3) Uani 1 1 d . . . . .
H30 H 0.241431 0.404637 0.601872 0.120 Uiso 1 1 calc R U . . .
C31 C 0.3729(9) 0.4621(4) 0.6139(5) 0.111(3) Uani 1 1 d . . . . .
H31 H 0.372308 0.462351 0.557534 0.133 Uiso 1 1 calc R U . . .
C32 C 0.4507(8) 0.4958(3) 0.6691(6) 0.091(2) Uani 1 1 d . . . . .
C33 C 0.4473(9) 0.4964(3) 0.7511(6) 0.110(3) Uani 1 1 d . . . . .
H33 H 0.496263 0.520706 0.788723 0.132 Uiso 1 1 calc R U . . .
C34 C 0.3700(8) 0.4605(3) 0.7782(5) 0.091(2) Uani 1 1 d . . . . .
H34 H 0.370002 0.460022 0.834392 0.109 Uiso 1 1 calc R U . . .
C35 C 0.5374(14) 0.5314(5) 0.6381(9) 0.130(4) Uani 1 1 d . . . . .
C36 C 0.1135(7) 0.4102(3) 0.7872(5) 0.0662(18) Uani 1 1 d . . . . .
C37 C 0.1276(8) 0.4009(3) 0.8713(5) 0.091(2) Uani 1 1 d . . . . .
H37 H 0.198939 0.381436 0.903572 0.109 Uiso 1 1 calc R U . . .
C38 C 0.0338(10) 0.4210(3) 0.9072(6) 0.105(3) Uani 1 1 d . . . . .
H38 H 0.043716 0.415463 0.964280 0.126 Uiso 1 1 calc R U . . .
C39 C -0.0721(9) 0.4486(3) 0.8602(6) 0.091(2) Uani 1 1 d . . . . .
C40 C -0.0855(9) 0.4556(3) 0.7764(7) 0.105(3) Uani 1 1 d . . . . .
H40 H -0.159309 0.473707 0.743574 0.126 Uiso 1 1 calc R U . . .
C41 C 0.0061(9) 0.4369(3) 0.7385(5) 0.094(3) Uani 1 1 d . . . . .
H41 H -0.004912 0.442290 0.681245 0.113 Uiso 1 1 calc R U . . .
C42 C -0.1735(13) 0.4707(5) 0.8989(9) 0.124(4) Uani 1 1 d . . . . .
C43 C 0.0425(10) 0.0781(4) 0.8856(5) 0.082(2) Uani 1 1 d . . . . .
F1 F 0.4025(6) 0.0653(2) 0.5365(3) 0.129(2) Uani 1 1 d . U . . .
F2 F 0.4634(6) 0.1294(2) 0.4851(3) 0.131(2) Uani 1 1 d . U . . .
F3 F 0.6080(5) 0.0785(2) 0.5534(3) 0.137(2) Uani 1 1 d . U . . .
F4 F -0.0719(17) 0.0484(9) 0.8734(8) 0.136(7) Uani 0.52(2) 1 d . U P A 1
F5 F 0.1363(19) 0.0468(10) 0.9152(13) 0.131(8) Uani 0.52(2) 1 d . U P A 1
F6 F 0.042(3) 0.1073(5) 0.9477(9) 0.115(6) Uani 0.52(2) 1 d . U P A 1
F7 F 0.6152(7) 0.5601(3) 0.6987(5) 0.178(3) Uani 1 1 d . U . . .
F8 F 0.6221(7) 0.5070(3) 0.6059(5) 0.169(3) Uani 1 1 d . U . . .
F9 F 0.4722(8) 0.5617(3) 0.5788(5) 0.183(3) Uani 1 1 d . U . . .
F10 F -0.1930(7) 0.5190(2) 0.8825(5) 0.167(3) Uani 1 1 d . U . . .
F11 F -0.2905(7) 0.4482(3) 0.8688(6) 0.192(3) Uani 1 1 d . U . . .
F12 F -0.1390(8) 0.4647(3) 0.9811(5) 0.175(3) Uani 1 1 d . U . . .
F4' F -0.057(2) 0.0929(10) 0.9099(13) 0.133(8) Uani 0.48(2) 1 d . U P A 2
F5' F 0.054(3) 0.0300(6) 0.8851(10) 0.120(7) Uani 0.48(2) 1 d . U P A 2
F6' F 0.155(2) 0.0902(8) 0.9513(8) 0.127(7) Uani 0.48(2) 1 d . U P A 2
Ir1 Ir 0.25576(2) 0.22984(2) 0.73050(2) 0.04933(9) Uani 1 1 d . . . . .
N1 N 0.4272(6) 0.2445(3) 0.9956(3) 0.087(2) Uani 1 1 d . . . . .
N2 N 0.3824(5) 0.22463(19) 0.8499(3) 0.0541(13) Uani 1 1 d . . . . .
C44 C 0.3988(5) 0.1831(2) 0.7129(3) 0.0503(15) Uani 1 1 d . . . . .
N4 N 0.0708(6) 0.2590(2) 0.4681(3) 0.0751(17) Uani 1 1 d . . . . .
N5 N 0.1322(4) 0.22723(19) 0.6079(3) 0.0492(12) Uani 1 1 d . . . . .
C45 C 0.1339(5) 0.1722(2) 0.7382(3) 0.0482(14) Uani 1 1 d . . . . .
N7 N 0.2133(5) 0.3906(2) 0.7506(3) 0.0647(14) Uani 1 1 d . . . . .
S1 S 0.11310(15) 0.29780(7) 0.75834(10) 0.0592(4) Uani 1 1 d . . . . .
S2 S 0.36206(16) 0.31300(7) 0.71876(11) 0.0655(5) 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 F3 1.310(8) . ?
C1 F1 1.312(9) . ?
C1 F2 1.323(8) . ?
C1 C2 1.477(9) . ?
C2 C3 1.366(9) . ?
C2 C6 1.373(8) . ?
C3 C4 1.308(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.411(9) . ?
C4 H4 0.9300 . ?
C5 C44 1.418(7) . ?
C5 C7 1.462(7) . ?
C6 C44 1.385(7) . ?
C6 H6 0.9300 . ?
C7 N2 1.353(7) . ?
C7 C8 1.435(8) . ?
C8 C9 1.403(9) . ?
C8 C13 1.410(8) . ?
C9 C10 1.306(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.351(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.395(9) . ?
C12 H12 0.9300 . ?
C13 N1 1.372(8) . ?
C14 N1 1.290(8) . ?
C14 N2 1.358(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(8) . ?
C15 C22 1.417(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.349(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.421(9) . ?
C18 H18 0.9300 . ?
C19 N4 1.357(8) . ?
C19 C22 1.413(9) . ?
C20 N4 1.294(8) . ?
C20 N5 1.363(7) . ?
C20 H20 0.9300 . ?
C21 N5 1.348(7) . ?
C21 C22 1.439(7) . ?
C21 C23 1.467(8) . ?
C23 C24 1.396(8) . ?
C23 C45 1.414(7) . ?
C24 C25 1.378(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(8) . ?
C26 C43 1.486(9) . ?
C27 C45 1.394(8) . ?
C27 H27 0.9300 . ?
C28 N7 1.359(8) . ?
C28 S1 1.705(6) . ?
C28 S2 1.701(6) . ?
C29 C34 1.349(9) . ?
C29 C30 1.362(9) . ?
C29 N7 1.436(8) . ?
C30 C31 1.374(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.356(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.367(10) . ?
C32 C35 1.492(12) . ?
C33 C34 1.397(10) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 F9 1.289(13) . ?
C35 F7 1.321(12) . ?
C35 F8 1.324(12) . ?
C36 C41 1.363(10) . ?
C36 C37 1.376(9) . ?
C36 N7 1.444(8) . ?
C37 C38 1.389(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.357(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.363(11) . ?
C39 C42 1.503(12) . ?
C40 C41 1.378(10) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 F10 1.300(11) . ?
C42 F12 1.309(12) . ?
C42 F11 1.313(13) . ?
C43 F5 1.259(16) . ?
C43 F5' 1.268(16) . ?
C43 F4' 1.281(15) . ?
C43 F6 1.281(14) . ?
C43 F6' 1.379(17) . ?
C43 F4 1.389(15) . ?
Ir1 C45 2.003(6) . ?
Ir1 C44 2.016(5) . ?
Ir1 N2 2.031(5) . ?
Ir1 N5 2.057(4) . ?
Ir1 S1 2.4503(16) . ?
Ir1 S2 2.4801(18) . ?

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
F3 C1 F1 106.8(7) . . ?
F3 C1 F2 104.4(6) . . ?
F1 C1 F2 103.4(7) . . ?
F3 C1 C2 114.3(7) . . ?
F1 C1 C2 113.2(6) . . ?
F2 C1 C2 113.7(7) . . ?
C3 C2 C6 119.7(6) . . ?
C3 C2 C1 119.4(6) . . ?
C6 C2 C1 120.9(6) . . ?
C4 C3 C2 118.8(6) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 125.6(6) . . ?
C3 C4 H4 117.2 . . ?
C5 C4 H4 117.2 . . ?
C4 C5 C44 115.3(5) . . ?
C4 C5 C7 130.0(5) . . ?
C44 C5 C7 114.6(5) . . ?
C2 C6 C44 122.2(6) . . ?
C2 C6 H6 118.9 . . ?
C44 C6 H6 118.9 . . ?
N2 C7 C8 118.4(5) . . ?
N2 C7 C5 112.2(5) . . ?
C8 C7 C5 129.4(5) . . ?
C9 C8 C13 113.2(5) . . ?
C9 C8 C7 129.4(6) . . ?
C13 C8 C7 117.3(6) . . ?
C10 C9 C8 126.0(7) . . ?
C10 C9 H9 117.0 . . ?
C8 C9 H9 117.0 . . ?
C9 C10 C11 119.2(8) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 120.3(7) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.8(7) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
N1 C13 C12 116.8(6) . . ?
N1 C13 C8 121.8(5) . . ?
C12 C13 C8 121.4(7) . . ?
N1 C14 N2 127.2(6) . . ?
N1 C14 H14 116.4 . . ?
N2 C14 H14 116.4 . . ?
C16 C15 C22 120.0(7) . . ?
C16 C15 H15 120.0 . . ?
C22 C15 H15 120.0 . . ?
C15 C16 C17 121.0(7) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 120.8(6) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.2(7) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
N4 C19 C22 122.7(6) . . ?
N4 C19 C18 118.2(7) . . ?
C22 C19 C18 119.1(7) . . ?
N4 C20 N5 125.4(7) . . ?
N4 C20 H20 117.3 . . ?
N5 C20 H20 117.3 . . ?
N5 C21 C22 118.3(6) . . ?
N5 C21 C23 112.8(5) . . ?
C22 C21 C23 128.9(6) . . ?
C19 C22 C15 118.5(6) . . ?
C19 C22 C21 116.0(6) . . ?
C15 C22 C21 125.4(6) . . ?
C24 C23 C45 120.0(6) . . ?
C24 C23 C21 125.0(6) . . ?
C45 C23 C21 114.9(5) . . ?
C25 C24 C23 120.8(6) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.4(6) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 119.7(6) . . ?
C27 C26 C43 120.2(7) . . ?
C25 C26 C43 120.1(7) . . ?
C26 C27 C45 122.3(6) . . ?
C26 C27 H27 118.9 . . ?
C45 C27 H27 118.9 . . ?
N7 C28 S1 120.5(5) . . ?
N7 C28 S2 123.7(5) . . ?
S1 C28 S2 115.7(4) . . ?
C34 C29 C30 119.9(7) . . ?
C34 C29 N7 119.7(7) . . ?
C30 C29 N7 120.4(6) . . ?
C29 C30 C31 120.3(8) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 120.6(8) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.4(8) . . ?
C31 C32 C35 118.7(9) . . ?
C33 C32 C35 121.9(9) . . ?
C32 C33 C34 119.7(8) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C29 C34 C33 120.1(8) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
F9 C35 F7 107.1(10) . . ?
F9 C35 F8 105.0(11) . . ?
F7 C35 F8 104.4(11) . . ?
F9 C35 C32 114.2(11) . . ?
F7 C35 C32 113.2(10) . . ?
F8 C35 C32 112.1(10) . . ?
C41 C36 C37 120.9(7) . . ?
C41 C36 N7 120.1(7) . . ?
C37 C36 N7 119.0(7) . . ?
C36 C37 C38 119.1(8) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C39 C38 C37 120.9(8) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 118.5(8) . . ?
C38 C39 C42 121.1(9) . . ?
C40 C39 C42 120.4(9) . . ?
C39 C40 C41 122.5(8) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C36 C41 C40 118.1(8) . . ?
C36 C41 H41 120.9 . . ?
C40 C41 H41 120.9 . . ?
F10 C42 F12 108.1(11) . . ?
F10 C42 F11 106.8(10) . . ?
F12 C42 F11 106.2(11) . . ?
F10 C42 C39 112.0(10) . . ?
F12 C42 C39 112.6(10) . . ?
F11 C42 C39 110.9(11) . . ?
F5' C43 F4' 113.1(14) . . ?
F5 C43 F6 105.2(14) . . ?
F5' C43 F6' 100.0(13) . . ?
F4' C43 F6' 105.3(15) . . ?
F5 C43 F4 103.0(14) . . ?
F6 C43 F4 104.4(12) . . ?
F5 C43 C26 115.3(10) . . ?
F5' C43 C26 115.3(10) . . ?
F4' C43 C26 111.5(9) . . ?
F6 C43 C26 115.7(9) . . ?
F6' C43 C26 110.6(9) . . ?
F4 C43 C26 111.8(8) . . ?
C45 Ir1 C44 93.4(2) . . ?
C45 Ir1 N2 97.4(2) . . ?
C44 Ir1 N2 78.7(2) . . ?
C45 Ir1 N5 79.3(2) . . ?
C44 Ir1 N5 96.4(2) . . ?
N2 Ir1 N5 173.98(19) . . ?
C45 Ir1 S1 96.12(16) . . ?
C44 Ir1 S1 170.00(17) . . ?
N2 Ir1 S1 97.04(14) . . ?
N5 Ir1 S1 88.35(13) . . ?
C45 Ir1 S2 167.28(16) . . ?
C44 Ir1 S2 99.05(17) . . ?
N2 Ir1 S2 87.60(14) . . ?
N5 Ir1 S2 96.68(15) . . ?
S1 Ir1 S2 71.60(6) . . ?
C14 N1 C13 116.5(6) . . ?
C7 N2 C14 118.7(5) . . ?
C7 N2 Ir1 118.8(4) . . ?
C14 N2 Ir1 122.5(4) . . ?
C6 C44 C5 118.2(5) . . ?
C6 C44 Ir1 126.8(4) . . ?
C5 C44 Ir1 115.0(4) . . ?
C20 N4 C19 117.2(6) . . ?
C21 N5 C20 119.5(5) . . ?
C21 N5 Ir1 117.2(4) . . ?
C20 N5 Ir1 123.2(4) . . ?
C27 C45 C23 116.9(5) . . ?
C27 C45 Ir1 127.8(4) . . ?
C23 C45 Ir1 115.3(4) . . ?
C28 N7 C29 121.0(6) . . ?
C28 N7 C36 120.9(5) . . ?
C29 N7 C36 118.0(6) . . ?
C28 S1 Ir1 86.8(2) . . ?
C28 S2 Ir1 85.9(2) . . ?

_refine_diff_density_max         1.080
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.080

