# 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_20181219ZYX1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1891565'
loop_
_audit_author_name
_audit_author_address
'Ning Su'
;Nanjing university
China
;
_audit_update_record             
;
2019-01-17 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            'C43 H26 F6 Ir N5 S2'
_chemical_formula_weight         983.01

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'
F F 0.0171 0.0103 '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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3627(6)
_cell_length_b                   16.1241(7)
_cell_length_c                   19.8219(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.0820(10)
_cell_angle_gamma                90
_cell_volume                     3848.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.646
_shelx_estimated_absorpt_T_min   0.501
_shelx_estimated_absorpt_T_max   0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6218
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            27640
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.111
_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             6786
_reflns_number_gt                5575
_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 2014/5 (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)+(0.0250P)²+0.4169P] 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         6786
_refine_ls_number_parameters     514
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0557
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.006
_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 0.4374(3) 0.7294(2) 0.46107(17) 0.0287(9) Uani 1 1 d . . . . .
H1 H 0.396266 0.777011 0.468512 0.034 Uiso 1 1 calc R U . . .
C2 C 0.4322(3) 0.7023(2) 0.39442(17) 0.0323(9) Uani 1 1 d . . . . .
C3 C 0.4862(3) 0.6309(3) 0.38258(18) 0.0416(11) Uani 1 1 d . . . . .
H3 H 0.479435 0.610945 0.336719 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5492(3) 0.5894(2) 0.43713(18) 0.0363(10) Uani 1 1 d . . . . .
H4 H 0.584509 0.539288 0.428760 0.044 Uiso 1 1 calc DR U . . .
C5 C 0.5639(3) 0.6180(2) 0.50561(16) 0.0246(8) Uani 1 1 d . . . . .
C6 C 0.6350(3) 0.5817(2) 0.56813(16) 0.0228(8) Uani 1 1 d . . . . .
C7 C 0.7128(3) 0.5153(2) 0.57533(17) 0.0291(9) Uani 1 1 d . . . . .
C8 C 0.7478(3) 0.4725(3) 0.5213(2) 0.0491(12) Uani 1 1 d . . . . .
H8 H 0.720474 0.490024 0.474852 0.059 Uiso 1 1 calc DR U . . .
C9 C 0.8179(4) 0.4083(3) 0.5338(2) 0.0643(15) Uani 1 1 d . . . . .
H9 H 0.839057 0.381282 0.496212 0.077 Uiso 1 1 calc R U . . .
C10 C 0.8610(4) 0.3801(3) 0.6018(2) 0.0568(13) Uani 1 1 d . . . . .
H10 H 0.908183 0.332920 0.609924 0.068 Uiso 1 1 calc R U . . .
C11 C 0.8344(3) 0.4209(2) 0.6553(2) 0.0435(11) Uani 1 1 d . . . . .
H11 H 0.864883 0.403008 0.701367 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7628(3) 0.4890(2) 0.64385(19) 0.0346(9) Uani 1 1 d . . . . .
C13 C 0.6778(3) 0.5920(2) 0.68960(18) 0.0370(10) Uani 1 1 d . . . . .
H13 H 0.666984 0.621343 0.729106 0.044 Uiso 1 1 calc R U . . .
C14 C 0.3698(4) 0.7531(3) 0.3342(2) 0.0500(12) Uani 1 1 d . . . . .
C15 C 0.9379(4) 0.8502(3) 0.6486(2) 0.0449(11) Uani 1 1 d . . . . .
C16 C 0.8153(3) 0.8624(3) 0.63879(17) 0.0324(9) Uani 1 1 d . . . . .
C17 C 0.7762(3) 0.9420(3) 0.64445(18) 0.0384(10) Uani 1 1 d . . . . .
H17 H 0.826516 0.987121 0.655451 0.046 Uiso 1 1 calc R U . . .
C18 C 0.6651(3) 0.9547(2) 0.63408(17) 0.0350(10) Uani 1 1 d . . . . .
H18 H 0.638283 1.009063 0.639003 0.042 Uiso 1 1 calc DR U . . .
C19 C 0.5894(3) 0.8897(2) 0.61637(16) 0.0253(8) Uani 1 1 d . . . . .
C20 C 0.6293(3) 0.8069(2) 0.61790(16) 0.0252(8) Uani 1 1 d . . . . .
C21 C 0.7439(3) 0.7958(2) 0.62667(16) 0.0276(9) Uani 1 1 d . . . . .
H21 H 0.772844 0.741595 0.624224 0.033 Uiso 1 1 calc R U . . .
C22 C 0.4677(3) 0.8955(2) 0.59713(16) 0.0264(8) Uani 1 1 d . . . . .
C23 C 0.3989(3) 0.9665(2) 0.57556(16) 0.0283(9) Uani 1 1 d . . . . .
C24 C 0.4356(4) 1.0473(2) 0.56588(18) 0.0393(10) Uani 1 1 d . . . . .
H24 H 0.512958 1.057509 0.572675 0.047 Uiso 1 1 calc DR U . . .
C25 C 0.3638(4) 1.1109(3) 0.5472(2) 0.0437(11) Uani 1 1 d . . . . .
H25 H 0.391618 1.164971 0.542466 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2503(4) 1.0983(3) 0.53488(19) 0.0447(12) Uani 1 1 d . . . . .
H26 H 0.200734 1.143708 0.522690 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2102(4) 1.0214(3) 0.54021(19) 0.0411(11) Uani 1 1 d . . . . .
H27 H 0.132270 1.012635 0.530503 0.049 Uiso 1 1 calc R U . . .
C28 C 0.2831(3) 0.9539(2) 0.56009(18) 0.0341(10) Uani 1 1 d . . . . .
C29 C 0.3042(3) 0.8159(3) 0.57998(19) 0.0347(9) Uani 1 1 d . . . . .
H29 H 0.272537 0.762287 0.580356 0.042 Uiso 1 1 calc R U . . .
C30 C 0.3153(4) 0.7620(2) 0.8556(2) 0.0439(11) Uani 1 1 d . . . . .
H30 H 0.253559 0.779395 0.820618 0.053 Uiso 1 1 calc R U . . .
C31 C 0.3418(4) 0.8029(3) 0.9193(2) 0.0550(13) Uani 1 1 d . . . . .
H31 H 0.298669 0.848925 0.927623 0.066 Uiso 1 1 calc R U . . .
C32 C 0.4299(4) 0.7768(3) 0.9695(2) 0.0492(12) Uani 1 1 d . . . . .
H32 H 0.447538 0.804597 1.012853 0.059 Uiso 1 1 calc R U . . .
C33 C 0.4931(4) 0.7106(3) 0.95786(19) 0.0412(11) Uani 1 1 d . . . . .
H33 H 0.553917 0.692524 0.993192 0.049 Uiso 1 1 calc R U . . .
C34 C 0.4682(3) 0.6702(2) 0.89478(17) 0.0335(9) Uani 1 1 d . . . . .
H34 H 0.511907 0.624574 0.886356 0.040 Uiso 1 1 calc R U . . .
C35 C 0.3791(3) 0.6969(2) 0.84411(17) 0.0299(9) Uani 1 1 d . . . . .
C36 C 0.4068(3) 0.6717(2) 0.72843(16) 0.0255(8) Uani 1 1 d . . . . .
C37 C 0.1578(4) 0.6087(3) 0.7494(3) 0.0613(14) Uani 1 1 d . . . . .
H37 H 0.133436 0.664684 0.743178 0.074 Uiso 1 1 calc R U . . .
C38 C 0.0813(4) 0.5433(3) 0.7402(3) 0.0794(18) Uani 1 1 d . . . . .
H38 H 0.003975 0.555064 0.728518 0.095 Uiso 1 1 calc R U . . .
C39 C 0.1163(5) 0.4633(3) 0.7478(2) 0.0566(14) Uani 1 1 d . . . . .
H39 H 0.063641 0.419458 0.739909 0.068 Uiso 1 1 calc R U . . .
C40 C 0.2261(5) 0.4459(3) 0.7666(2) 0.0611(15) Uani 1 1 d . . . . .
H40 H 0.250261 0.389895 0.772704 0.073 Uiso 1 1 calc R U . . .
C41 C 0.3031(4) 0.5092(3) 0.7770(2) 0.0503(12) Uani 1 1 d . . . . .
H41 H 0.380065 0.496838 0.790772 0.060 Uiso 1 1 calc R U . . .
C42 C 0.2684(3) 0.5899(2) 0.76741(17) 0.0294(9) Uani 1 1 d . . . . .
C43 C 0.5031(3) 0.6873(2) 0.51836(16) 0.0240(8) Uani 1 1 d . . . . .
F1 F 0.3021(3) 0.80810(18) 0.35210(12) 0.0821(10) Uani 1 1 d . . . . .
F2 F 0.4382(3) 0.79456(19) 0.30394(14) 0.0894(11) Uani 1 1 d . . . . .
F3 F 0.3078(2) 0.70701(16) 0.28506(11) 0.0627(8) Uani 1 1 d . . . . .
F4 F 0.99377(19) 0.87015(17) 0.71329(11) 0.0601(7) Uani 1 1 d . . . . .
F5 F 0.9672(2) 0.77295(17) 0.63850(15) 0.0667(8) Uani 1 1 d . . . . .
F6 F 0.9817(2) 0.89836(19) 0.60660(12) 0.0636(8) Uani 1 1 d . . . . .
Ir1 Ir 0.51568(2) 0.71845(2) 0.61776(2) 0.02244(5) Uani 1 1 d . . . . .
N1 N 0.7447(3) 0.5296(2) 0.70108(15) 0.0432(9) Uani 1 1 d . . . . .
N2 N 0.6210(2) 0.62014(17) 0.62681(13) 0.0242(7) Uani 1 1 d . . . . .
N3 N 0.4177(2) 0.82077(18) 0.59745(14) 0.0262(7) Uani 1 1 d . . . . .
N4 N 0.2358(3) 0.8772(2) 0.56300(16) 0.0418(9) Uani 1 1 d . . . . .
N5 N 0.3509(2) 0.65449(18) 0.77742(13) 0.0275(7) Uani 1 1 d . . . . .
S1 S 0.51466(8) 0.73998(6) 0.74090(4) 0.0268(2) Uani 1 1 d . . . . .
S2 S 0.37454(8) 0.62592(6) 0.64804(4) 0.0286(2) 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(5) . ?
C1 C43 1.412(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(5) . ?
C2 C14 1.509(5) . ?
C3 C4 1.358(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(5) . ?
C4 H4 0.9500 . ?
C5 C43 1.401(5) . ?
C5 C6 1.469(4) . ?
C6 N2 1.363(4) . ?
C6 C7 1.424(5) . ?
C7 C8 1.421(5) . ?
C7 C12 1.424(5) . ?
C8 C9 1.337(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.407(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.350(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(5) . ?
C11 H11 0.9500 . ?
C12 N1 1.372(4) . ?
C13 N1 1.289(4) . ?
C13 N2 1.361(4) . ?
C13 H13 0.9500 . ?
C14 F1 1.321(5) . ?
C14 F2 1.322(5) . ?
C14 F3 1.323(5) . ?
C15 F5 1.325(5) . ?
C15 F6 1.339(5) . ?
C15 F4 1.351(4) . ?
C15 C16 1.497(5) . ?
C16 C21 1.375(5) . ?
C16 C17 1.385(5) . ?
C17 C18 1.358(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.422(5) . ?
C19 C22 1.469(5) . ?
C20 C21 1.399(5) . ?
C20 Ir1 2.002(4) . ?
C21 H21 0.9500 . ?
C22 N3 1.355(4) . ?
C22 C23 1.432(5) . ?
C23 C24 1.407(5) . ?
C23 C28 1.410(5) . ?
C24 C25 1.351(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.348(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.411(5) . ?
C27 H27 0.9500 . ?
C28 N4 1.374(5) . ?
C29 N4 1.295(5) . ?
C29 N3 1.369(5) . ?
C29 H29 0.9500 . ?
C30 C35 1.363(5) . ?
C30 C31 1.396(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.365(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(5) . ?
C34 H34 0.9500 . ?
C35 N5 1.459(4) . ?
C36 N5 1.342(4) . ?
C36 S1 1.703(4) . ?
C36 S2 1.719(3) . ?
C37 C42 1.367(6) . ?
C37 C38 1.401(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.359(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.353(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.378(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.370(5) . ?
C41 H41 0.9500 . ?
C42 N5 1.439(4) . ?
C43 Ir1 2.005(3) . ?
Ir1 N3 2.032(3) . ?
Ir1 N2 2.033(3) . ?
Ir1 S1 2.4683(8) . ?
Ir1 S2 2.4709(9) . ?

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 C43 120.7(3) . . ?
C2 C1 H1 119.6 . . ?
C43 C1 H1 119.6 . . ?
C1 C2 C3 120.6(3) . . ?
C1 C2 C14 119.4(4) . . ?
C3 C2 C14 120.0(3) . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 122.1(4) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C43 C5 C4 118.6(3) . . ?
C43 C5 C6 114.1(3) . . ?
C4 C5 C6 127.2(3) . . ?
N2 C6 C7 118.0(3) . . ?
N2 C6 C5 111.8(3) . . ?
C7 C6 C5 130.2(3) . . ?
C8 C7 C6 127.1(3) . . ?
C8 C7 C12 115.7(3) . . ?
C6 C7 C12 117.2(3) . . ?
C9 C8 C7 122.1(4) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 121.1(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 119.2(4) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
N1 C12 C11 117.2(3) . . ?
N1 C12 C7 122.0(3) . . ?
C11 C12 C7 120.8(3) . . ?
N1 C13 N2 126.8(3) . . ?
N1 C13 H13 116.6 . . ?
N2 C13 H13 116.6 . . ?
F1 C14 F2 106.9(4) . . ?
F1 C14 F3 106.2(4) . . ?
F2 C14 F3 105.9(4) . . ?
F1 C14 C2 113.2(3) . . ?
F2 C14 C2 111.6(4) . . ?
F3 C14 C2 112.6(4) . . ?
F5 C15 F6 106.8(3) . . ?
F5 C15 F4 105.6(4) . . ?
F6 C15 F4 105.1(3) . . ?
F5 C15 C16 114.0(4) . . ?
F6 C15 C16 112.6(4) . . ?
F4 C15 C16 112.1(3) . . ?
C21 C16 C17 121.0(4) . . ?
C21 C16 C15 120.7(4) . . ?
C17 C16 C15 118.2(4) . . ?
C18 C17 C16 119.1(4) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 121.5(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 119.3(3) . . ?
C18 C19 C22 127.4(3) . . ?
C20 C19 C22 113.3(3) . . ?
C21 C20 C19 117.4(3) . . ?
C21 C20 Ir1 126.8(3) . . ?
C19 C20 Ir1 115.4(3) . . ?
C16 C21 C20 120.9(3) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
N3 C22 C23 118.2(3) . . ?
N3 C22 C19 112.5(3) . . ?
C23 C22 C19 129.2(3) . . ?
C24 C23 C28 116.5(4) . . ?
C24 C23 C22 126.4(4) . . ?
C28 C23 C22 117.0(3) . . ?
C25 C24 C23 121.9(4) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 120.9(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
N4 C28 C27 117.1(4) . . ?
N4 C28 C23 122.8(4) . . ?
C27 C28 C23 120.1(4) . . ?
N4 C29 N3 126.4(4) . . ?
N4 C29 H29 116.8 . . ?
N3 C29 H29 116.8 . . ?
C35 C30 C31 119.3(4) . . ?
C35 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.5(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 120.0(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 119.3(4) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C30 C35 C34 121.0(4) . . ?
C30 C35 N5 118.9(3) . . ?
C34 C35 N5 120.1(3) . . ?
N5 C36 S1 122.9(3) . . ?
N5 C36 S2 122.1(3) . . ?
S1 C36 S2 114.95(19) . . ?
C42 C37 C38 118.2(4) . . ?
C42 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C39 C38 C37 120.8(5) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C38 120.2(5) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.2(5) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C37 C42 C41 120.6(4) . . ?
C37 C42 N5 120.7(4) . . ?
C41 C42 N5 118.6(4) . . ?
C5 C43 C1 118.2(3) . . ?
C5 C43 Ir1 116.8(2) . . ?
C1 C43 Ir1 124.9(3) . . ?
C20 Ir1 C43 94.50(13) . . ?
C20 Ir1 N3 78.95(14) . . ?
C43 Ir1 N3 95.65(12) . . ?
C20 Ir1 N2 96.91(13) . . ?
C43 Ir1 N2 78.30(12) . . ?
N3 Ir1 N2 172.47(10) . . ?
C20 Ir1 S1 93.38(9) . . ?
C43 Ir1 S1 172.04(10) . . ?
N3 Ir1 S1 86.88(8) . . ?
N2 Ir1 S1 99.72(8) . . ?
C20 Ir1 S2 164.57(9) . . ?
C43 Ir1 S2 100.67(10) . . ?
N3 Ir1 S2 96.69(9) . . ?
N2 Ir1 S2 88.91(8) . . ?
S1 Ir1 S2 71.50(3) . . ?
C13 N1 C12 116.4(3) . . ?
C6 N2 C13 119.3(3) . . ?
C6 N2 Ir1 118.8(2) . . ?
C13 N2 Ir1 121.9(2) . . ?
C22 N3 C29 119.4(3) . . ?
C22 N3 Ir1 118.1(2) . . ?
C29 N3 Ir1 122.3(3) . . ?
C29 N4 C28 116.0(3) . . ?
C36 N5 C42 121.0(3) . . ?
C36 N5 C35 120.1(3) . . ?
C42 N5 C35 118.7(3) . . ?
C36 S1 Ir1 86.83(11) . . ?
C36 S2 Ir1 86.40(12) . . ?

_refine_diff_density_max         0.644
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.084

