# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_20170719zyx_tfppy_0m
_database_code_depnum_ccdc_archive 'CCDC 1838723'
_audit_update_record             
;
2018-04-21 deposited with the CCDC.
2018-08-02 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 H34 F6 Ir N3 P2 S2'
_chemical_formula_weight         1085.04

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/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                   11.6027(5)
_cell_length_b                   16.4388(7)
_cell_length_c                   23.8410(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.7190(10)
_cell_angle_gamma                90.00
_cell_volume                     4452.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6113
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      24.39

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2144
_exptl_absorpt_coefficient_mu    3.227
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30071
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         27.49
_reflns_number_total             10180
_reflns_number_gt                7647
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0423P)²+0.6950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10180
_refine_ls_number_parameters     559
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.276313(15) 0.648310(11) 0.184158(8) 0.02680(7) Uani 1 1 d . . .
S4 S 0.07662(10) 0.65054(7) 0.20600(6) 0.0330(3) Uani 1 1 d . . .
P1 P 0.30830(10) 0.58202(8) 0.33615(6) 0.0314(3) Uani 1 1 d . . .
S1 S 0.39376(11) 0.58017(8) 0.27052(6) 0.0374(3) Uani 1 1 d . . .
P2 P 0.07036(10) 0.56840(7) 0.26749(6) 0.0286(3) Uani 1 1 d . . .
N3 N 0.3207(3) 0.7611(2) 0.21932(18) 0.0312(9) Uani 1 1 d . . .
C3 C 0.4309(4) 0.6657(3) 0.1586(2) 0.0314(11) Uani 1 1 d . . .
N5 N 0.2403(3) 0.5417(2) 0.13864(19) 0.0334(10) Uani 1 1 d . . .
C4 C 0.3715(4) 0.5043(3) 0.3868(2) 0.0367(12) Uani 1 1 d . . .
C5 C 0.4842(4) 0.7415(3) 0.1746(2) 0.0355(12) Uani 1 1 d . . .
C6 C 0.1501(4) 0.6339(3) 0.0666(2) 0.0373(12) Uani 1 1 d . . .
C7 C 0.1884(4) 0.6932(3) 0.1089(2) 0.0325(11) Uani 1 1 d . . .
C8 C 0.5938(5) 0.6351(3) 0.1127(3) 0.0406(13) Uani 1 1 d . . .
C9 C 0.4223(4) 0.7934(3) 0.2080(2) 0.0356(12) Uani 1 1 d . . .
C10 C 0.0551(4) 0.4675(3) 0.2353(3) 0.0358(12) Uani 1 1 d . . .
C11 C 0.4890(4) 0.6124(3) 0.1279(2) 0.0367(12) Uani 1 1 d . . .
H11 H 0.4572 0.5613 0.1176 0.044 Uiso 1 1 calc R . .
C12 C 0.6432(5) 0.7104(4) 0.1275(3) 0.0486(15) Uani 1 1 d . . .
H12 H 0.7130 0.7253 0.1167 0.058 Uiso 1 1 calc R . .
C13 C 0.2900(5) 0.8814(3) 0.2698(3) 0.0581(18) Uani 1 1 d . . .
H13 H 0.2441 0.9100 0.2908 0.070 Uiso 1 1 calc R . .
C14 C 0.1544(5) 0.7743(3) 0.0966(3) 0.0436(14) Uani 1 1 d . . .
H14 H 0.1794 0.8148 0.1236 0.052 Uiso 1 1 calc R . .
C15 C 0.2732(4) 0.4668(3) 0.1587(3) 0.0407(13) Uani 1 1 d . . .
H15 H 0.3086 0.4608 0.1971 0.049 Uiso 1 1 calc R . .
C16 C 0.0791(5) 0.6558(4) 0.0144(3) 0.0526(16) Uani 1 1 d . . .
H16 H 0.0548 0.6164 -0.0134 0.063 Uiso 1 1 calc R . .
C17 C 0.4587(5) 0.8704(3) 0.2285(3) 0.0515(16) Uani 1 1 d . . .
H17 H 0.5291 0.8915 0.2219 0.062 Uiso 1 1 calc R . .
C18 C 0.1691(5) 0.4835(4) 0.0471(3) 0.0515(15) Uani 1 1 d . . .
H18 H 0.1328 0.4899 0.0088 0.062 Uiso 1 1 calc R . .
N22 N 0.1702(3) 0.5685(3) 0.3239(2) 0.0425(11) Uani 1 1 d . . .
C19 C 0.4666(7) 0.3893(4) 0.4685(3) 0.075(2) Uani 1 1 d . . .
H19 H 0.4981 0.3507 0.4959 0.090 Uiso 1 1 calc R . .
C20 C 0.0835(5) 0.7938(4) 0.0442(3) 0.0508(15) Uani 1 1 d . . .
C21 C -0.0288(6) 0.3775(4) 0.1588(3) 0.065(2) Uani 1 1 d . . .
H21 H -0.0762 0.3690 0.1228 0.078 Uiso 1 1 calc R . .
C22 C 0.5883(5) 0.7631(3) 0.1582(3) 0.0455(14) Uani 1 1 d . . .
H22 H 0.6212 0.8139 0.1682 0.055 Uiso 1 1 calc R . .
C23 C 0.0449(5) 0.7349(4) 0.0037(3) 0.0603(18) Uani 1 1 d . . .
H23 H -0.0043 0.7488 -0.0308 0.072 Uiso 1 1 calc R . .
C24 C 0.3922(5) 0.9153(3) 0.2584(3) 0.0580(18) Uani 1 1 d . . .
H24 H 0.4152 0.9675 0.2708 0.070 Uiso 1 1 calc R . .
C25 C 0.2050(5) 0.4085(4) 0.0672(3) 0.0585(18) Uani 1 1 d . . .
H25 H 0.1952 0.3640 0.0426 0.070 Uiso 1 1 calc R . .
C26 C -0.0116(5) 0.4556(3) 0.1810(3) 0.0467(14) Uani 1 1 d . . .
H26 H -0.0450 0.4999 0.1593 0.056 Uiso 1 1 calc R . .
C27 C 0.3022(6) 0.4648(4) 0.4188(3) 0.0547(16) Uani 1 1 d . . .
H27 H 0.2223 0.4767 0.4130 0.066 Uiso 1 1 calc R . .
C28 C 0.2577(4) 0.8050(3) 0.2495(3) 0.0440(14) Uani 1 1 d . . .
H28 H 0.1888 0.7827 0.2570 0.053 Uiso 1 1 calc R . .
C29 C 0.1064(5) 0.4015(3) 0.2664(3) 0.0588(18) Uani 1 1 d . . .
H29 H 0.1519 0.4091 0.3029 0.071 Uiso 1 1 calc R . .
C30 C 0.2560(5) 0.3989(3) 0.1240(3) 0.0545(17) Uani 1 1 d . . .
H30 H 0.2785 0.3476 0.1388 0.065 Uiso 1 1 calc R . .
C31 C 0.0247(7) 0.3127(4) 0.1903(4) 0.078(2) Uani 1 1 d . . .
H31 H 0.0157 0.2606 0.1749 0.094 Uiso 1 1 calc R . .
C32 C 0.3501(7) 0.4079(4) 0.4594(3) 0.073(2) Uani 1 1 d . . .
H32 H 0.3023 0.3820 0.4808 0.088 Uiso 1 1 calc R . .
C33 C 0.0901(7) 0.3242(4) 0.2433(4) 0.079(2) Uani 1 1 d . . .
H33 H 0.1243 0.2798 0.2645 0.094 Uiso 1 1 calc R . .
C34 C -0.0670(4) 0.5854(3) 0.2909(2) 0.0310(11) Uani 1 1 d . . .
C35 C 0.3422(4) 0.6757(3) 0.3766(2) 0.0347(12) Uani 1 1 d . . .
C36 C -0.1683(4) 0.6047(3) 0.2517(3) 0.0400(13) Uani 1 1 d . . .
H36 H -0.1666 0.6076 0.2129 0.048 Uiso 1 1 calc R . .
C37 C 0.6530(6) 0.5769(4) 0.0805(3) 0.0580(18) Uani 1 1 d . . .
C38 C -0.0713(5) 0.5813(4) 0.3480(3) 0.0590(18) Uani 1 1 d . . .
H38 H -0.0040 0.5680 0.3748 0.071 Uiso 1 1 calc R . .
C39 C 0.4911(5) 0.4849(4) 0.3964(3) 0.0530(16) Uani 1 1 d . . .
H39 H 0.5397 0.5107 0.3753 0.064 Uiso 1 1 calc R . .
C40 C 0.2804(6) 0.6942(4) 0.4188(3) 0.066(2) Uani 1 1 d . . .
H40 H 0.2179 0.6615 0.4238 0.079 Uiso 1 1 calc R . .
C41 C 0.4320(6) 0.7258(4) 0.3704(3) 0.0614(18) Uani 1 1 d . . .
H41 H 0.4751 0.7143 0.3425 0.074 Uiso 1 1 calc R . .
C42 C 0.0456(9) 0.8765(5) 0.0342(4) 0.087(3) Uani 1 1 d . . .
C43 C 0.1859(4) 0.5502(3) 0.0829(2) 0.0382(12) Uani 1 1 d . . .
C44 C 0.4605(7) 0.7937(5) 0.4049(4) 0.085(3) Uani 1 1 d . . .
H44 H 0.5217 0.8276 0.3997 0.103 Uiso 1 1 calc R . .
C45 C 0.5375(6) 0.4276(4) 0.4373(3) 0.067(2) Uani 1 1 d . . .
H45 H 0.6172 0.4150 0.4436 0.081 Uiso 1 1 calc R . .
C46 C -0.1761(6) 0.5971(5) 0.3657(3) 0.083(2) Uani 1 1 d . . .
H46 H -0.1785 0.5949 0.4045 0.099 Uiso 1 1 calc R . .
C47 C -0.2726(5) 0.6197(4) 0.2699(3) 0.0499(15) Uani 1 1 d . . .
H47 H -0.3406 0.6325 0.2433 0.060 Uiso 1 1 calc R . .
C48 C -0.2751(5) 0.6156(5) 0.3265(3) 0.0633(19) Uani 1 1 d . . .
H48 H -0.3452 0.6255 0.3386 0.076 Uiso 1 1 calc R . .
C49 C 0.3116(6) 0.7615(5) 0.4535(4) 0.080(2) Uani 1 1 d . . .
H49 H 0.2709 0.7724 0.4825 0.096 Uiso 1 1 calc R . .
C50 C 0.3985(7) 0.8109(4) 0.4465(4) 0.073(2) Uani 1 1 d . . .
H50 H 0.4169 0.8565 0.4696 0.087 Uiso 1 1 calc R . .
F1 F -0.0583(7) 0.8899(4) 0.0136(5) 0.211(4) Uani 1 1 d U . .
F4 F 0.5969(5) 0.5525(5) 0.0342(3) 0.172(4) Uani 1 1 d . . .
F6 F 0.6815(7) 0.5086(4) 0.1090(3) 0.171(3) Uani 1 1 d . . .
F5 F 0.7581(5) 0.5963(4) 0.0763(3) 0.166(3) Uani 1 1 d . . .
F3 F 0.0688(9) 0.9259(4) 0.0716(3) 0.226(4) Uani 1 1 d U . .
F2 F 0.0846(9) 0.9123(4) -0.0060(4) 0.206(4) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C7 2.016(5) . ?
Ir1 C3 2.028(5) . ?
Ir1 N3 2.056(4) . ?
Ir1 N5 2.060(4) . ?
Ir1 S4 2.4760(12) . ?
Ir1 S1 2.4923(13) . ?
S4 P2 2.0052(18) . ?
P1 N22 1.585(4) . ?
P1 C4 1.808(5) . ?
P1 C35 1.817(5) . ?
P1 S1 2.016(2) . ?
P2 N22 1.586(4) . ?
P2 C34 1.814(5) . ?
P2 C10 1.821(5) . ?
N3 C28 1.336(6) . ?
N3 C9 1.370(6) . ?
C3 C11 1.400(7) . ?
C3 C5 1.408(7) . ?
N5 C15 1.347(6) . ?
N5 C43 1.358(7) . ?
C4 C27 1.377(8) . ?
C4 C39 1.397(7) . ?
C5 C22 1.388(7) . ?
C5 C9 1.453(7) . ?
C6 C16 1.393(8) . ?
C6 C7 1.408(7) . ?
C6 C43 1.466(7) . ?
C7 C14 1.403(7) . ?
C8 C12 1.380(7) . ?
C8 C11 1.388(7) . ?
C8 C37 1.479(8) . ?
C9 C17 1.391(7) . ?
C10 C29 1.379(7) . ?
C10 C26 1.381(8) . ?
C12 C22 1.373(8) . ?
C13 C28 1.370(7) . ?
C13 C24 1.386(8) . ?
C14 C20 1.387(8) . ?
C15 C30 1.380(8) . ?
C16 C23 1.367(8) . ?
C17 C24 1.367(8) . ?
C18 C25 1.357(8) . ?
C18 C43 1.379(7) . ?
C19 C32 1.359(10) . ?
C19 C45 1.369(10) . ?
C20 C23 1.377(9) . ?
C20 C42 1.434(9) . ?
C21 C31 1.376(11) . ?
C21 C26 1.387(8) . ?
C25 C30 1.373(9) . ?
C27 C32 1.379(8) . ?
C29 C33 1.383(9) . ?
C31 C33 1.349(11) . ?
C34 C38 1.373(8) . ?
C34 C36 1.382(7) . ?
C35 C41 1.359(7) . ?
C35 C40 1.383(8) . ?
C36 C47 1.388(8) . ?
C37 F4 1.230(8) . ?
C37 F5 1.284(7) . ?
C37 F6 1.319(8) . ?
C38 C46 1.391(9) . ?
C39 C45 1.383(8) . ?
C40 C49 1.385(9) . ?
C41 C44 1.385(9) . ?
C42 F2 1.284(11) . ?
C42 F1 1.226(10) . ?
C42 F3 1.195(10) . ?
C44 C50 1.368(11) . ?
C46 C48 1.360(9) . ?
C47 C48 1.359(9) . ?
C49 C50 1.331(10) . ?

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
C7 Ir1 C3 89.98(19) . . ?
C7 Ir1 N3 94.14(18) . . ?
C3 Ir1 N3 80.31(18) . . ?
C7 Ir1 N5 80.26(18) . . ?
C3 Ir1 N5 93.40(18) . . ?
N3 Ir1 N5 171.64(17) . . ?
C7 Ir1 S4 81.71(14) . . ?
C3 Ir1 S4 169.56(14) . . ?
N3 Ir1 S4 93.92(11) . . ?
N5 Ir1 S4 91.43(11) . . ?
C7 Ir1 S1 173.28(15) . . ?
C3 Ir1 S1 86.72(14) . . ?
N3 Ir1 S1 91.07(12) . . ?
N5 Ir1 S1 94.08(12) . . ?
S4 Ir1 S1 102.17(4) . . ?
P2 S4 Ir1 108.55(6) . . ?
N22 P1 C4 106.3(2) . . ?
N22 P1 C35 108.6(2) . . ?
C4 P1 C35 103.3(2) . . ?
N22 P1 S1 119.5(2) . . ?
C4 P1 S1 108.15(19) . . ?
C35 P1 S1 109.69(19) . . ?
P1 S1 Ir1 111.22(6) . . ?
N22 P2 C34 106.0(2) . . ?
N22 P2 C10 110.5(2) . . ?
C34 P2 C10 104.7(2) . . ?
N22 P2 S4 119.38(17) . . ?
C34 P2 S4 106.61(17) . . ?
C10 P2 S4 108.65(19) . . ?
C28 N3 C9 118.9(4) . . ?
C28 N3 Ir1 126.0(3) . . ?
C9 N3 Ir1 115.1(3) . . ?
C11 C3 C5 117.6(4) . . ?
C11 C3 Ir1 128.2(4) . . ?
C5 C3 Ir1 114.2(4) . . ?
C15 N5 C43 118.9(5) . . ?
C15 N5 Ir1 125.3(4) . . ?
C43 N5 Ir1 115.6(3) . . ?
C27 C4 C39 118.3(5) . . ?
C27 C4 P1 120.0(4) . . ?
C39 C4 P1 121.7(4) . . ?
C22 C5 C3 120.6(5) . . ?
C22 C5 C9 124.0(5) . . ?
C3 C5 C9 115.4(4) . . ?
C16 C6 C7 120.2(5) . . ?
C16 C6 C43 124.3(5) . . ?
C7 C6 C43 115.5(5) . . ?
C14 C7 C6 118.4(5) . . ?
C14 C7 Ir1 127.1(4) . . ?
C6 C7 Ir1 114.3(4) . . ?
C12 C8 C11 121.0(5) . . ?
C12 C8 C37 120.0(5) . . ?
C11 C8 C37 119.1(5) . . ?
N3 C9 C17 119.7(5) . . ?
N3 C9 C5 114.9(4) . . ?
C17 C9 C5 125.4(5) . . ?
C29 C10 C26 119.4(5) . . ?
C29 C10 P2 119.7(5) . . ?
C26 C10 P2 120.8(4) . . ?
C8 C11 C3 120.6(5) . . ?
C22 C12 C8 119.2(5) . . ?
C28 C13 C24 118.8(6) . . ?
C20 C14 C7 119.8(5) . . ?
N5 C15 C30 122.0(6) . . ?
C23 C16 C6 120.7(6) . . ?
C24 C17 C9 120.8(5) . . ?
C25 C18 C43 120.6(6) . . ?
P2 N22 P1 133.9(3) . . ?
C32 C19 C45 119.8(6) . . ?
C23 C20 C14 121.2(6) . . ?
C23 C20 C42 120.4(6) . . ?
C14 C20 C42 118.4(6) . . ?
C31 C21 C26 119.6(7) . . ?
C12 C22 C5 120.9(5) . . ?
C16 C23 C20 119.8(6) . . ?
C17 C24 C13 118.7(5) . . ?
C18 C25 C30 119.6(6) . . ?
C10 C26 C21 120.0(6) . . ?
C4 C27 C32 120.7(6) . . ?
N3 C28 C13 123.1(5) . . ?
C10 C29 C33 120.0(7) . . ?
C25 C30 C15 118.6(6) . . ?
C33 C31 C21 120.6(7) . . ?
C19 C32 C27 120.7(7) . . ?
C31 C33 C29 120.4(7) . . ?
C38 C34 C36 118.9(5) . . ?
C38 C34 P2 120.6(4) . . ?
C36 C34 P2 120.5(4) . . ?
C41 C35 C40 117.8(6) . . ?
C41 C35 P1 123.0(5) . . ?
C40 C35 P1 119.0(4) . . ?
C47 C36 C34 120.4(6) . . ?
F4 C37 F5 110.4(7) . . ?
F4 C37 F6 102.4(7) . . ?
F5 C37 F6 96.3(7) . . ?
F4 C37 C8 117.3(6) . . ?
F5 C37 C8 115.4(6) . . ?
F6 C37 C8 112.3(6) . . ?
C34 C38 C46 120.2(6) . . ?
C45 C39 C4 120.1(6) . . ?
C49 C40 C35 120.0(6) . . ?
C35 C41 C44 121.4(7) . . ?
F2 C42 F1 94.9(8) . . ?
F2 C42 F3 100.7(10) . . ?
F1 C42 F3 103.4(10) . . ?
F2 C42 C20 114.6(9) . . ?
F1 C42 C20 118.7(9) . . ?
F3 C42 C20 120.3(7) . . ?
N5 C43 C18 120.2(5) . . ?
N5 C43 C6 113.9(4) . . ?
C18 C43 C6 125.9(5) . . ?
C50 C44 C41 119.9(7) . . ?
C19 C45 C39 120.4(6) . . ?
C48 C46 C38 120.1(7) . . ?
C48 C47 C36 119.8(6) . . ?
C47 C48 C46 120.6(6) . . ?
C50 C49 C40 121.6(7) . . ?
C49 C50 C44 119.3(7) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.115
####################################################################### 
# 
# 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_20170716zyx_ppy2irstpip_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1838724'
_audit_update_record             
;
2018-04-21 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H36 Ir N3 P2 S2'
_chemical_formula_weight         949.04

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'
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'

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

loop_
_symmetry_equiv_pos_as_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                   16.0999(9)
_cell_length_b                   13.7659(8)
_cell_length_c                   17.3693(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.6170(10)
_cell_angle_gamma                90.00
_cell_volume                     3845.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6617
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.08

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_absorpt_coefficient_mu    3.702
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25808
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         27.49
_reflns_number_total             8811
_reflns_number_gt                6808
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0377P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8811
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_restrained_S_all      0.901
_refine_ls_shift/su_max          0.003
_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 0.5129(2) 0.5775(3) 0.1912(2) 0.0330(9) Uani 1 1 d . . .
C2 C 0.5865(3) 0.5254(3) 0.1957(3) 0.0477(11) Uani 1 1 d . . .
H2 H 0.6325 0.5507 0.2231 0.057 Uiso 1 1 calc R . .
C3 C 0.7097(3) 0.7428(4) 0.4914(3) 0.0555(12) Uani 1 1 d . . .
H3 H 0.6681 0.7603 0.5241 0.067 Uiso 1 1 calc R . .
C4 C 0.8338(3) 0.6909(3) 0.3967(3) 0.0574(13) Uani 1 1 d . . .
H4 H 0.8763 0.6742 0.3646 0.069 Uiso 1 1 calc R . .
C5 C 0.3279(3) 0.9049(3) 0.3812(3) 0.0428(10) Uani 1 1 d . . .
H5 H 0.3507 0.9040 0.3329 0.051 Uiso 1 1 calc R . .
C6 C 0.2838(3) 0.6291(4) 0.6448(3) 0.0602(14) Uani 1 1 d . . .
H6 H 0.2685 0.6209 0.6953 0.072 Uiso 1 1 calc R . .
C7 C 0.5247(3) 0.3980(4) 0.1201(3) 0.0689(16) Uani 1 1 d . . .
H7 H 0.5291 0.3387 0.0949 0.083 Uiso 1 1 calc R . .
C8 C 0.5894(3) 0.7877(4) 0.0162(3) 0.0521(12) Uani 1 1 d . . .
H8 H 0.6095 0.7590 -0.0277 0.063 Uiso 1 1 calc R . .
C9 C 0.5316(3) 1.0525(4) 0.3891(3) 0.0628(14) Uani 1 1 d . . .
H9 H 0.4965 1.0920 0.4163 0.075 Uiso 1 1 calc R . .
C10 C 0.3121(3) 0.5500(4) 0.6035(3) 0.0545(12) Uani 1 1 d . . .
H10 H 0.3143 0.4887 0.6260 0.065 Uiso 1 1 calc R . .
C11 C 0.8497(3) 0.6958(4) 0.4745(4) 0.0632(15) Uani 1 1 d . . .
H11 H 0.9024 0.6805 0.4952 0.076 Uiso 1 1 calc R . .
C12 C 0.6356(3) 0.9355(3) 0.3085(3) 0.0510(11) Uani 1 1 d . . .
H12 H 0.6710 0.8968 0.2809 0.061 Uiso 1 1 calc R . .
C13 C 0.3026(2) 0.7318(3) 0.5357(2) 0.0361(9) Uani 1 1 d . . .
C14 C 0.7883(3) 0.7232(4) 0.5221(3) 0.0678(15) Uani 1 1 d . . .
H14 H 0.7996 0.7287 0.5749 0.081 Uiso 1 1 calc R . .
C15 C 0.5356(2) 0.7717(3) 0.1418(2) 0.0307(8) Uani 1 1 d . . .
C16 C 0.2947(3) 0.9908(3) 0.4061(3) 0.0518(12) Uani 1 1 d . . .
H16 H 0.2949 1.0463 0.3756 0.062 Uiso 1 1 calc R . .
C17 C 0.5827(3) 1.0931(4) 0.3357(3) 0.0635(15) Uani 1 1 d . . .
H17 H 0.5820 1.1597 0.3269 0.076 Uiso 1 1 calc R . .
C18 C 0.2974(2) 0.8238(3) 0.4942(2) 0.0359(9) Uani 1 1 d . . .
C19 C 0.4504(3) 0.4467(4) 0.1174(4) 0.0746(17) Uani 1 1 d . . .
H19 H 0.4040 0.4195 0.0918 0.090 Uiso 1 1 calc R . .
C20 C 0.5846(2) 0.8933(3) 0.3616(2) 0.0327(9) Uani 1 1 d . . .
C21 C 0.5539(3) 0.9297(4) 0.0846(3) 0.0569(13) Uani 1 1 d . . .
H21 H 0.5497 0.9970 0.0874 0.068 Uiso 1 1 calc R . .
C22 C 0.2438(2) 0.5509(3) 0.3292(2) 0.0344(9) Uani 1 1 d . . .
C23 C 0.6339(3) 1.0349(4) 0.2965(3) 0.0630(14) Uani 1 1 d . . .
H23 H 0.6684 1.0622 0.2609 0.076 Uiso 1 1 calc R . .
C24 C 0.3198(2) 0.4933(3) 0.3371(2) 0.0349(9) Uani 1 1 d . . .
C25 C 0.2606(3) 0.9922(4) 0.4783(3) 0.0570(13) Uani 1 1 d . . .
H25 H 0.2371 1.0485 0.4971 0.068 Uiso 1 1 calc R . .
C26 C 0.6913(2) 0.7368(3) 0.4130(2) 0.0326(9) Uani 1 1 d . . .
C27 C 0.5923(3) 0.4361(4) 0.1596(3) 0.0635(14) Uani 1 1 d . . .
H27 H 0.6422 0.4021 0.1624 0.076 Uiso 1 1 calc R . .
C28 C 0.5649(2) 0.7295(3) 0.0758(2) 0.0426(10) Uani 1 1 d . . .
H28 H 0.5681 0.6622 0.0717 0.051 Uiso 1 1 calc R . .
C29 C 0.1659(3) 0.5123(3) 0.3067(2) 0.0460(11) Uani 1 1 d . . .
H29 H 0.1598 0.4459 0.2986 0.055 Uiso 1 1 calc R . .
C30 C 0.1078(3) 0.6715(3) 0.3094(2) 0.0452(11) Uani 1 1 d . . .
H30 H 0.0622 0.7123 0.3015 0.054 Uiso 1 1 calc R . .
C31 C 0.4622(3) 0.4979(3) 0.3693(2) 0.0403(10) Uani 1 1 d . . .
H31 H 0.5094 0.5334 0.3838 0.048 Uiso 1 1 calc R . .
C32 C 0.1837(2) 0.7108(3) 0.3335(2) 0.0368(9) Uani 1 1 d . . .
H32 H 0.1886 0.7773 0.3415 0.044 Uiso 1 1 calc R . .
C33 C 0.7545(3) 0.7106(3) 0.3650(3) 0.0460(11) Uani 1 1 d . . .
H33 H 0.7438 0.7064 0.3120 0.055 Uiso 1 1 calc R . .
C34 C 0.4696(3) 0.3993(3) 0.3582(3) 0.0500(12) Uani 1 1 d . . .
H34 H 0.5208 0.3688 0.3663 0.060 Uiso 1 1 calc R . .
C35 C 0.2627(3) 0.9090(3) 0.5206(3) 0.0473(11) Uani 1 1 d . . .
H35 H 0.2401 0.9093 0.5689 0.057 Uiso 1 1 calc R . .
C36 C 0.5845(3) 0.8861(4) 0.0205(3) 0.0549(13) Uani 1 1 d . . .
H36 H 0.6020 0.9241 -0.0200 0.066 Uiso 1 1 calc R . .
C37 C 0.3367(3) 0.5627(3) 0.5291(2) 0.0446(10) Uani 1 1 d . . .
H37 H 0.3559 0.5093 0.5024 0.054 Uiso 1 1 calc R . .
C38 C 0.0985(3) 0.5733(4) 0.2968(3) 0.0518(12) Uani 1 1 d . . .
H38 H 0.0467 0.5481 0.2815 0.062 Uiso 1 1 calc R . .
C39 C 0.2785(3) 0.7188(4) 0.6111(3) 0.0505(12) Uani 1 1 d . . .
H39 H 0.2588 0.7713 0.6386 0.061 Uiso 1 1 calc R . .
C40 C 0.3258(3) 0.3938(3) 0.3244(3) 0.0471(11) Uani 1 1 d . . .
H40 H 0.2787 0.3590 0.3083 0.057 Uiso 1 1 calc R . .
C41 C 0.4442(3) 0.5368(3) 0.1529(3) 0.0511(12) Uani 1 1 d . . .
H41 H 0.3938 0.5698 0.1508 0.061 Uiso 1 1 calc R . .
C42 C 0.5328(3) 0.9533(3) 0.4018(3) 0.0477(11) Uani 1 1 d . . .
H42 H 0.4984 0.9265 0.4378 0.057 Uiso 1 1 calc R . .
C43 C 0.5294(3) 0.8717(3) 0.1452(2) 0.0456(11) Uani 1 1 d . . .
H43 H 0.5085 0.9008 0.1886 0.055 Uiso 1 1 calc R . .
C44 C 0.4004(3) 0.3464(3) 0.3351(3) 0.0517(12) Uani 1 1 d . . .
H44 H 0.4040 0.2798 0.3270 0.062 Uiso 1 1 calc R . .
Ir01 Ir 0.368199(8) 0.688223(10) 0.386330(8) 0.02673(5) Uani 1 1 d . . .
N1 N 0.58406(19) 0.7103(2) 0.29059(19) 0.0349(8) Uani 1 1 d . . .
C45 C 0.2536(2) 0.6500(3) 0.3458(2) 0.0303(8) Uani 1 1 d . . .
C46 C 0.3337(2) 0.6531(3) 0.4926(2) 0.0301(8) Uani 1 1 d . . .
N2 N 0.38945(18) 0.5445(2) 0.35996(17) 0.0313(7) Uani 1 1 d . . .
N3 N 0.32963(19) 0.8223(2) 0.42232(19) 0.0333(7) Uani 1 1 d . . .
P1 P 0.58748(6) 0.76180(7) 0.37288(6) 0.0292(2) Uani 1 1 d . . .
P2 P 0.51057(6) 0.70096(7) 0.22599(5) 0.0275(2) Uani 1 1 d . . .
S1 S 0.39530(6) 0.74157(7) 0.25292(5) 0.0329(2) Uani 1 1 d . . .
S2 S 0.50727(6) 0.71912(8) 0.45148(6) 0.0368(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 C41 1.383(5) . ?
C1 C2 1.384(5) . ?
C1 P2 1.805(4) . ?
C2 C27 1.385(6) . ?
C2 H2 0.9300 . ?
C3 C26 1.382(6) . ?
C3 C14 1.377(6) . ?
C3 H3 0.9300 . ?
C4 C11 1.366(7) . ?
C4 C33 1.395(6) . ?
C4 H4 0.9300 . ?
C5 N3 1.342(5) . ?
C5 C16 1.376(6) . ?
C5 H5 0.9300 . ?
C6 C39 1.368(7) . ?
C6 C10 1.391(7) . ?
C6 H6 0.9300 . ?
C7 C27 1.365(7) . ?
C7 C19 1.371(7) . ?
C7 H7 0.9300 . ?
C8 C36 1.360(7) . ?
C8 C28 1.381(6) . ?
C8 H8 0.9300 . ?
C9 C42 1.384(6) . ?
C9 C17 1.384(7) . ?
C9 H9 0.9300 . ?
C10 C37 1.380(6) . ?
C10 H10 0.9300 . ?
C11 C14 1.371(7) . ?
C11 H11 0.9300 . ?
C12 C23 1.384(6) . ?
C12 C20 1.389(5) . ?
C12 H12 0.9300 . ?
C13 C39 1.394(5) . ?
C13 C46 1.422(6) . ?
C13 C18 1.458(6) . ?
C14 H14 0.9300 . ?
C15 C43 1.383(6) . ?
C15 C28 1.386(5) . ?
C15 P2 1.818(4) . ?
C16 C25 1.391(6) . ?
C16 H16 0.9300 . ?
C17 C23 1.355(7) . ?
C17 H17 0.9300 . ?
C18 N3 1.373(5) . ?
C18 C35 1.386(6) . ?
C19 C41 1.391(6) . ?
C19 H19 0.9300 . ?
C20 C42 1.385(5) . ?
C20 P1 1.822(4) . ?
C21 C36 1.376(7) . ?
C21 C43 1.392(6) . ?
C21 H21 0.9300 . ?
C22 C29 1.401(5) . ?
C22 C45 1.402(5) . ?
C22 C24 1.460(5) . ?
C23 H23 0.9300 . ?
C24 N2 1.369(5) . ?
C24 C40 1.390(5) . ?
C25 C35 1.361(7) . ?
C25 H25 0.9300 . ?
C26 C33 1.392(6) . ?
C26 P1 1.814(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C38 1.376(6) . ?
C29 H29 0.9300 . ?
C30 C38 1.377(6) . ?
C30 C32 1.382(6) . ?
C30 H30 0.9300 . ?
C31 N2 1.338(5) . ?
C31 C34 1.376(6) . ?
C31 H31 0.9300 . ?
C32 C45 1.411(5) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C44 1.375(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C46 1.396(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C44 1.371(6) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
Ir01 C46 2.010(4) . ?
Ir01 C45 2.014(4) . ?
Ir01 N3 2.054(3) . ?
Ir01 N2 2.063(3) . ?
Ir01 S1 2.4883(9) . ?
Ir01 S2 2.4987(10) . ?
N1 P1 1.594(3) . ?
N1 P2 1.598(3) . ?
P1 S2 2.0094(13) . ?
P2 S1 2.0136(13) . ?

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
C41 C1 C2 118.8(4) . . ?
C41 C1 P2 120.9(3) . . ?
C2 C1 P2 120.0(3) . . ?
C27 C2 C1 120.6(4) . . ?
C27 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C26 C3 C14 121.5(5) . . ?
C26 C3 H3 119.3 . . ?
C14 C3 H3 119.3 . . ?
C11 C4 C33 120.5(5) . . ?
C11 C4 H4 119.7 . . ?
C33 C4 H4 119.7 . . ?
N3 C5 C16 124.0(4) . . ?
N3 C5 H5 118.0 . . ?
C16 C5 H5 118.0 . . ?
C39 C6 C10 120.1(4) . . ?
C39 C6 H6 119.9 . . ?
C10 C6 H6 119.9 . . ?
C27 C7 C19 120.2(5) . . ?
C27 C7 H7 119.9 . . ?
C19 C7 H7 119.9 . . ?
C36 C8 C28 121.1(4) . . ?
C36 C8 H8 119.4 . . ?
C28 C8 H8 119.4 . . ?
C42 C9 C17 120.0(5) . . ?
C42 C9 H9 120.0 . . ?
C17 C9 H9 120.0 . . ?
C37 C10 C6 119.9(5) . . ?
C37 C10 H10 120.1 . . ?
C6 C10 H10 120.1 . . ?
C4 C11 C14 120.2(4) . . ?
C4 C11 H11 119.9 . . ?
C14 C11 H11 119.9 . . ?
C23 C12 C20 120.3(5) . . ?
C23 C12 H12 119.8 . . ?
C20 C12 H12 119.8 . . ?
C39 C13 C46 121.1(4) . . ?
C39 C13 C18 124.4(4) . . ?
C46 C13 C18 114.5(3) . . ?
C11 C14 C3 119.7(5) . . ?
C11 C14 H14 120.2 . . ?
C3 C14 H14 120.2 . . ?
C43 C15 C28 118.7(4) . . ?
C43 C15 P2 118.7(3) . . ?
C28 C15 P2 122.5(3) . . ?
C5 C16 C25 118.0(4) . . ?
C5 C16 H16 121.0 . . ?
C25 C16 H16 121.0 . . ?
C23 C17 C9 119.4(5) . . ?
C23 C17 H17 120.3 . . ?
C9 C17 H17 120.3 . . ?
N3 C18 C35 119.2(4) . . ?
N3 C18 C13 114.9(3) . . ?
C35 C18 C13 125.9(4) . . ?
C7 C19 C41 120.1(5) . . ?
C7 C19 H19 120.0 . . ?
C41 C19 H19 120.0 . . ?
C42 C20 C12 118.2(4) . . ?
C42 C20 P1 123.4(3) . . ?
C12 C20 P1 118.3(3) . . ?
C36 C21 C43 119.1(5) . . ?
C36 C21 H21 120.5 . . ?
C43 C21 H21 120.5 . . ?
C29 C22 C45 121.2(4) . . ?
C29 C22 C24 123.7(4) . . ?
C45 C22 C24 115.0(3) . . ?
C17 C23 C12 121.2(5) . . ?
C17 C23 H23 119.4 . . ?
C12 C23 H23 119.4 . . ?
N2 C24 C40 119.4(4) . . ?
N2 C24 C22 114.8(3) . . ?
C40 C24 C22 125.8(4) . . ?
C35 C25 C16 118.3(4) . . ?
C35 C25 H25 120.8 . . ?
C16 C25 H25 120.8 . . ?
C3 C26 C33 118.4(4) . . ?
C3 C26 P1 121.3(3) . . ?
C33 C26 P1 120.3(3) . . ?
C7 C27 C2 120.1(4) . . ?
C7 C27 H27 120.0 . . ?
C2 C27 H27 120.0 . . ?
C8 C28 C15 119.8(4) . . ?
C8 C28 H28 120.1 . . ?
C15 C28 H28 120.1 . . ?
C38 C29 C22 119.6(4) . . ?
C38 C29 H29 120.2 . . ?
C22 C29 H29 120.2 . . ?
C38 C30 C32 121.3(4) . . ?
C38 C30 H30 119.3 . . ?
C32 C30 H30 119.3 . . ?
N2 C31 C34 122.5(4) . . ?
N2 C31 H31 118.8 . . ?
C34 C31 H31 118.8 . . ?
C30 C32 C45 120.1(4) . . ?
C30 C32 H32 119.9 . . ?
C45 C32 H32 119.9 . . ?
C4 C33 C26 119.7(5) . . ?
C4 C33 H33 120.1 . . ?
C26 C33 H33 120.1 . . ?
C44 C34 C31 119.2(4) . . ?
C44 C34 H34 120.4 . . ?
C31 C34 H34 120.4 . . ?
C25 C35 C18 122.3(4) . . ?
C25 C35 H35 118.9 . . ?
C18 C35 H35 118.9 . . ?
C8 C36 C21 120.2(4) . . ?
C8 C36 H36 119.9 . . ?
C21 C36 H36 119.9 . . ?
C10 C37 C46 122.2(4) . . ?
C10 C37 H37 118.9 . . ?
C46 C37 H37 118.9 . . ?
C30 C38 C29 120.0(4) . . ?
C30 C38 H38 120.0 . . ?
C29 C38 H38 120.0 . . ?
C6 C39 C13 120.2(5) . . ?
C6 C39 H39 119.9 . . ?
C13 C39 H39 119.9 . . ?
C44 C40 C24 120.9(4) . . ?
C44 C40 H40 119.5 . . ?
C24 C40 H40 119.5 . . ?
C1 C41 C19 120.2(4) . . ?
C1 C41 H41 119.9 . . ?
C19 C41 H41 119.9 . . ?
C9 C42 C20 120.8(4) . . ?
C9 C42 H42 119.6 . . ?
C20 C42 H42 119.6 . . ?
C15 C43 C21 121.0(4) . . ?
C15 C43 H43 119.5 . . ?
C21 C43 H43 119.5 . . ?
C34 C44 C40 118.7(4) . . ?
C34 C44 H44 120.7 . . ?
C40 C44 H44 120.7 . . ?
C46 Ir01 C45 88.32(14) . . ?
C46 Ir01 N3 80.61(14) . . ?
C45 Ir01 N3 93.22(14) . . ?
C46 Ir01 N2 91.64(14) . . ?
C45 Ir01 N2 80.25(14) . . ?
N3 Ir01 N2 170.05(12) . . ?
C46 Ir01 S1 173.41(11) . . ?
C45 Ir01 S1 87.05(10) . . ?
N3 Ir01 S1 94.96(9) . . ?
N2 Ir01 S1 92.20(9) . . ?
C46 Ir01 S2 84.53(10) . . ?
C45 Ir01 S2 171.97(10) . . ?
N3 Ir01 S2 89.21(9) . . ?
N2 Ir01 S2 96.29(9) . . ?
S1 Ir01 S2 100.37(3) . . ?
P1 N1 P2 131.3(2) . . ?
C32 C45 C22 117.6(3) . . ?
C32 C45 Ir01 127.6(3) . . ?
C22 C45 Ir01 114.8(3) . . ?
C37 C46 C13 116.5(4) . . ?
C37 C46 Ir01 128.8(3) . . ?
C13 C46 Ir01 114.8(3) . . ?
C31 N2 C24 119.2(3) . . ?
C31 N2 Ir01 125.9(3) . . ?
C24 N2 Ir01 114.6(2) . . ?
C5 N3 C18 118.1(3) . . ?
C5 N3 Ir01 126.7(3) . . ?
C18 N3 Ir01 115.0(3) . . ?
N1 P1 C26 104.69(17) . . ?
N1 P1 C20 110.21(17) . . ?
C26 P1 C20 104.39(17) . . ?
N1 P1 S2 118.83(13) . . ?
C26 P1 S2 107.03(13) . . ?
C20 P1 S2 110.49(13) . . ?
N1 P2 C1 106.53(17) . . ?
N1 P2 C15 109.71(17) . . ?
C1 P2 C15 103.09(18) . . ?
N1 P2 S1 118.37(13) . . ?
C1 P2 S1 111.89(13) . . ?
C15 P2 S1 106.21(12) . . ?
P2 S1 Ir01 109.69(5) . . ?
P1 S2 Ir01 109.42(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.102
