# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_mo_PHPYIrCP1_LN_0m
_database_code_depnum_ccdc_archive 'CCDC 1422304'
_audit_update_record             
;
2016-07-27 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        PHPYIrCP1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H41 Cl F6 Ir N6 O2 P'
_chemical_formula_weight         1022.42

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.7494(7)
_cell_length_b                   12.8229(9)
_cell_length_c                   18.0175(14)
_cell_angle_alpha                95.984(2)
_cell_angle_beta                 92.269(2)
_cell_angle_gamma                92.255(2)
_cell_volume                     2006.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    77(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.18

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    3.506
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      77(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            15225
_diffrn_reflns_av_unetI/netI     0.1109
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.058
_diffrn_reflns_theta_max         28.437
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measured_fraction_theta_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_point_group_measured_fraction_full 0.949
_reflns_number_total             8693
_reflns_number_gt                6754
_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_cell_refinement      'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+28.2154P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8693
_refine_ls_number_parameters     517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_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
Ir1 Ir 0.23194(4) 0.76917(3) 0.62723(2) 0.01722(11) Uani 1 1 d . . . . .
Cl1 Cl -0.0418(2) 0.76821(16) 0.63237(12) 0.0197(5) Uani 1 1 d . . . . .
P1 P 0.5903(3) 0.7270(2) 0.37702(18) 0.0362(7) Uani 1 1 d . . . . .
N1 N 0.1980(8) 0.8552(5) 0.5335(4) 0.0168(16) Uani 1 1 d . . . . .
N2 N 0.1977(8) 0.6492(5) 0.5378(4) 0.0147(15) Uani 1 1 d . . . . .
N3 N 0.0289(9) 0.8079(6) 0.2746(4) 0.0233(17) Uani 1 1 d . . . . .
F3 F 0.6882(12) 0.6302(6) 0.3629(5) 0.092(3) Uani 1 1 d . . . . .
F1 F 0.5206(10) 0.6853(7) 0.4477(5) 0.081(3) Uani 1 1 d . . . . .
N4 N 0.0449(9) 0.5905(6) 0.2768(4) 0.0261(18) Uani 1 1 d . . . . .
C2 C 0.1688(10) 1.0065(7) 0.4712(5) 0.0205(19) Uani 1 1 d . . . . .
H2 H 0.1756 1.0809 0.4731 0.025 Uiso 1 1 calc R U . . .
C6 C 0.1574(10) 0.6828(6) 0.4711(5) 0.0180(19) Uani 1 1 d . . . . .
C10 C 0.2091(9) 0.5469(6) 0.5421(5) 0.0174(18) Uani 1 1 d . . . . .
H10 H 0.2365 0.5229 0.5888 0.021 Uiso 1 1 calc R U . . .
C5 C 0.1565(10) 0.7953(7) 0.4692(5) 0.021(2) Uani 1 1 d . . . . .
C4 C 0.1171(9) 0.8367(6) 0.4037(5) 0.0160(18) Uani 1 1 d . . . . .
C1 C 0.2048(10) 0.9583(7) 0.5345(5) 0.021(2) Uani 1 1 d . . . . .
H1 H 0.2352 1.0003 0.5796 0.025 Uiso 1 1 calc R U . . .
C12 C 0.0812(9) 0.6584(7) 0.3395(5) 0.0199(19) Uani 1 1 d . . . . .
C8 C 0.1390(9) 0.5068(7) 0.4120(5) 0.0196(11) Uani 1 1 d . . . . .
H8 H 0.1177 0.4571 0.3696 0.024 Uiso 1 1 calc R U . . .
C3 C 0.1233(10) 0.9471(7) 0.4056(5) 0.023(2) Uani 1 1 d . . . . .
H3 H 0.0964 0.9797 0.3622 0.027 Uiso 1 1 calc R U . . .
C11 C 0.0738(10) 0.7656(7) 0.3374(5) 0.0209(19) Uani 1 1 d . . . . .
C7 C 0.1271(9) 0.6141(7) 0.4063(5) 0.0196(11) Uani 1 1 d . . . . .
C9 C 0.1817(9) 0.4743(7) 0.4796(5) 0.0196(11) Uani 1 1 d . . . . .
H9 H 0.1928 0.4017 0.4837 0.024 Uiso 1 1 calc R U . . .
C26 C 0.4445(10) 0.7195(7) 0.6733(5) 0.023(2) Uani 1 1 d . . . . .
C25 C 0.3263(10) 0.7001(7) 0.7229(5) 0.023(2) Uani 1 1 d . . . . .
C29 C 0.2674(10) 0.8001(8) 0.7480(6) 0.027(2) Uani 1 1 d . . . . .
F2 F 0.6581(11) 0.7654(8) 0.3048(6) 0.104(4) Uani 1 1 d . . . . .
N5 N -0.1766(12) 0.5667(7) 0.1135(5) 0.043(2) Uani 1 1 d . . . . .
C14 C -0.0025(11) 0.6313(8) 0.2158(5) 0.027(2) Uani 1 1 d . . . . .
C28 C 0.3470(11) 0.8782(7) 0.7136(5) 0.026(2) Uani 1 1 d . . . . .
C32 C 0.5681(11) 0.8805(9) 0.6199(6) 0.035(3) Uani 1 1 d . . . . .
H32A H 0.6652 0.8940 0.6490 0.053 Uiso 1 1 calc R U . . .
H32B H 0.5285 0.9471 0.6072 0.053 Uiso 1 1 calc R U . . .
H32C H 0.5848 0.8352 0.5740 0.053 Uiso 1 1 calc R U . . .
C27 C 0.4551(10) 0.8274(7) 0.6650(5) 0.025(2) Uani 1 1 d . . . . .
C13 C -0.0082(11) 0.7420(7) 0.2153(5) 0.025(2) Uani 1 1 d . . . . .
N6 N 0.0568(12) 0.8011(8) 0.0981(5) 0.046(3) Uani 1 1 d . . . . .
C31 C 0.5452(12) 0.6405(9) 0.6358(6) 0.039(3) Uani 1 1 d . . . . .
H31A H 0.5565 0.6543 0.5837 0.059 Uiso 1 1 calc R U . . .
H31B H 0.4990 0.5698 0.6371 0.059 Uiso 1 1 calc R U . . .
H31C H 0.6460 0.6455 0.6619 0.059 Uiso 1 1 calc R U . . .
C20 C -0.0533(12) 0.7898(8) 0.1453(6) 0.032(2) Uani 1 1 d . . . . .
C34 C 0.1487(11) 0.8175(10) 0.8032(6) 0.040(3) Uani 1 1 d . . . . .
H34A H 0.1957 0.8212 0.8537 0.061 Uiso 1 1 calc R U . . .
H34B H 0.0717 0.7593 0.7960 0.061 Uiso 1 1 calc R U . . .
H34C H 0.0996 0.8835 0.7965 0.061 Uiso 1 1 calc R U . . .
C15 C -0.0428(12) 0.5526(8) 0.1502(5) 0.030(2) Uani 1 1 d . . . . .
C30 C 0.2794(13) 0.5982(8) 0.7510(6) 0.040(3) Uani 1 1 d . . . . .
H30A H 0.3160 0.5398 0.7178 0.061 Uiso 1 1 calc R U . . .
H30B H 0.1675 0.5920 0.7521 0.061 Uiso 1 1 calc R U . . .
H30C H 0.3240 0.5960 0.8015 0.061 Uiso 1 1 calc R U . . .
C21 C -0.1984(14) 0.8215(9) 0.1335(7) 0.046(3) Uani 1 1 d . . . . .
H21 H -0.2745 0.8114 0.1686 0.055 Uiso 1 1 calc R U . . .
C33 C 0.3281(14) 0.9948(8) 0.7280(7) 0.043(3) Uani 1 1 d . . . . .
H33A H 0.2189 1.0090 0.7290 0.064 Uiso 1 1 calc R U . . .
H33B H 0.3747 1.0301 0.6882 0.064 Uiso 1 1 calc R U . . .
H33C H 0.3786 1.0213 0.7762 0.064 Uiso 1 1 calc R U . . .
F5 F 0.4533(11) 0.6734(14) 0.3296(6) 0.170(7) Uani 1 1 d . . . . .
C19 C -0.2187(16) 0.4924(10) 0.0557(7) 0.050(3) Uani 1 1 d . . . . .
H19 H -0.3128 0.4988 0.0288 0.060 Uiso 1 1 calc R U . . .
F4 F 0.7271(13) 0.7790(12) 0.4245(8) 0.182(8) Uani 1 1 d . . . . .
C18 C -0.1293(15) 0.4069(10) 0.0344(6) 0.049(3) Uani 1 1 d . . . . .
H18 H -0.1623 0.3564 -0.0060 0.058 Uiso 1 1 calc R U . . .
C17 C 0.0084(16) 0.3980(10) 0.0735(7) 0.050(3) Uani 1 1 d . . . . .
H17 H 0.0729 0.3419 0.0598 0.061 Uiso 1 1 calc R U . . .
C41 C 0.5844(16) 0.9435(15) 0.8856(8) 0.069(5) Uani 1 1 d . . . . .
H41 H 0.5745 1.0171 0.8950 0.083 Uiso 1 1 calc R U . . .
C24 C -0.2328(16) 0.8691(10) 0.0691(7) 0.053(3) Uani 1 1 d . . . . .
H24 H -0.3333 0.8911 0.0590 0.064 Uiso 1 1 calc R U . . .
C16 C 0.0497(15) 0.4717(9) 0.1324(6) 0.042(3) Uani 1 1 d . . . . .
H16 H 0.1425 0.4662 0.1606 0.050 Uiso 1 1 calc R U . . .
C37 C 0.7002(16) 0.7872(12) 0.8229(9) 0.061(4) Uani 1 1 d . . . . .
H37 H 0.7703 0.7556 0.7894 0.073 Uiso 1 1 calc R U . . .
C23 C -0.1194(16) 0.8833(9) 0.0211(7) 0.050(3) Uani 1 1 d . . . . .
H23 H -0.1396 0.9168 -0.0227 0.060 Uiso 1 1 calc R U . . .
C22 C 0.0241(15) 0.8492(10) 0.0362(7) 0.048(3) Uani 1 1 d . . . . .
H22 H 0.1026 0.8596 0.0024 0.057 Uiso 1 1 calc R U . . .
F6 F 0.5020(18) 0.8267(10) 0.3931(10) 0.200(9) Uani 1 1 d . . . . .
C38 C 0.610(2) 0.7262(15) 0.8647(12) 0.097(7) Uani 1 1 d . . . . .
H38 H 0.6169 0.6522 0.8563 0.117 Uiso 1 1 calc R U . . .
C36 C 0.686(2) 0.8952(16) 0.8310(10) 0.085(6) Uani 1 1 d . . . . .
C40 C 0.5040(19) 0.8711(17) 0.9223(9) 0.082(5) Uani 1 1 d . . . . .
H40 H 0.4325 0.8986 0.9567 0.098 Uiso 1 1 calc R U . . .
C39 C 0.515(2) 0.762(2) 0.9148(12) 0.122(10) Uani 1 1 d . . . . .
H39 H 0.4590 0.7176 0.9438 0.147 Uiso 1 1 calc R U . . .
C35 C 0.771(3) 0.9669(17) 0.7971(12) 0.124(8) Uani 1 1 d . . . . .
H35A H 0.8594 0.9927 0.8297 0.186 Uiso 1 1 calc R U . . .
H35B H 0.7074 1.0258 0.7874 0.186 Uiso 1 1 calc R U . . .
H35C H 0.8060 0.9336 0.7497 0.186 Uiso 1 1 calc R U . . .
O1 O 0.3876(15) 0.7822(11) 0.0967(9) 0.139(6) Uani 1 1 d G . . . .
H1A H 0.2886 0.7734 0.0908 0.209 Uiso 1 1 d G U . . .
H1B H 0.4143 0.7828 0.1438 0.209 Uiso 1 1 d G U . . .
O2 O 0.5089(19) 0.6122(11) 0.1634(9) 0.153(6) Uani 1 1 d G . . . .
H2A H 0.5550 0.6727 0.1777 0.229 Uiso 1 1 d G U . . .
H2B H 0.4754 0.6110 0.1171 0.229 Uiso 1 1 d G 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 N2 2.112(7) . ?
Ir1 C27 2.124(9) . ?
Ir1 N1 2.129(7) . ?
Ir1 C26 2.153(9) . ?
Ir1 C28 2.168(9) . ?
Ir1 C25 2.169(8) . ?
Ir1 C29 2.178(10) . ?
Ir1 Cl1 2.400(2) . ?
P1 F6 1.527(10) . ?
P1 F4 1.532(10) . ?
P1 F5 1.540(10) . ?
P1 F3 1.541(8) . ?
P1 F1 1.567(8) . ?
P1 F2 1.568(8) . ?
N1 C1 1.319(10) . ?
N1 C5 1.350(11) . ?
N2 C10 1.330(10) . ?
N2 C6 1.357(11) . ?
N3 C13 1.313(11) . ?
N3 C11 1.355(11) . ?
N4 C14 1.325(12) . ?
N4 C12 1.370(11) . ?
C2 C3 1.374(12) . ?
C2 C1 1.385(12) . ?
C2 H2 0.9500 . ?
C6 C7 1.396(12) . ?
C6 C5 1.446(12) . ?
C10 C9 1.392(12) . ?
C10 H10 0.9500 . ?
C5 C4 1.380(12) . ?
C4 C3 1.412(12) . ?
C4 C11 1.454(12) . ?
C1 H1 0.9500 . ?
C12 C11 1.384(12) . ?
C12 C7 1.435(13) . ?
C8 C9 1.370(13) . ?
C8 C7 1.398(12) . ?
C8 H8 0.9500 . ?
C3 H3 0.9500 . ?
C9 H9 0.9500 . ?
C26 C27 1.408(13) . ?
C26 C25 1.425(13) . ?
C26 C31 1.494(13) . ?
C25 C29 1.436(13) . ?
C25 C30 1.498(13) . ?
C29 C28 1.407(14) . ?
C29 C34 1.474(14) . ?
N5 C15 1.349(13) . ?
N5 C19 1.365(14) . ?
C14 C13 1.423(13) . ?
C14 C15 1.494(13) . ?
C28 C27 1.443(14) . ?
C28 C33 1.508(13) . ?
C32 C27 1.491(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C13 C20 1.505(13) . ?
N6 C20 1.324(14) . ?
N6 C22 1.356(14) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C20 C21 1.363(15) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C15 C16 1.361(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21 C24 1.394(16) . ?
C21 H21 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C19 C18 1.401(18) . ?
C19 H19 0.9500 . ?
C18 C17 1.387(18) . ?
C18 H18 0.9500 . ?
C17 C16 1.372(15) . ?
C17 H17 0.9500 . ?
C41 C40 1.38(2) . ?
C41 C36 1.46(2) . ?
C41 H41 0.9500 . ?
C24 C23 1.361(18) . ?
C24 H24 0.9500 . ?
C16 H16 0.9500 . ?
C37 C38 1.39(2) . ?
C37 C36 1.39(2) . ?
C37 H37 0.9500 . ?
C23 C22 1.372(17) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C38 C39 1.31(3) . ?
C38 H38 0.9500 . ?
C36 C35 1.37(2) . ?
C40 C39 1.40(3) . ?
C40 H40 0.9500 . ?
C39 H39 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O1 H1A 0.8700 . ?
O1 H1B 0.8700 . ?
O2 H2A 0.8700 . ?
O2 H2B 0.8699 . ?

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
N2 Ir1 C27 121.4(3) . . ?
N2 Ir1 N1 77.3(3) . . ?
C27 Ir1 N1 100.1(3) . . ?
N2 Ir1 C26 98.3(3) . . ?
C27 Ir1 C26 38.4(3) . . ?
N1 Ir1 C26 127.9(3) . . ?
N2 Ir1 C28 160.5(3) . . ?
C27 Ir1 C28 39.3(4) . . ?
N1 Ir1 C28 105.9(3) . . ?
C26 Ir1 C28 64.2(3) . . ?
N2 Ir1 C25 108.1(3) . . ?
C27 Ir1 C25 65.1(3) . . ?
N1 Ir1 C25 165.0(3) . . ?
C26 Ir1 C25 38.5(3) . . ?
C28 Ir1 C25 64.3(3) . . ?
N2 Ir1 C29 144.0(3) . . ?
C27 Ir1 C29 64.8(4) . . ?
N1 Ir1 C29 138.5(3) . . ?
C26 Ir1 C29 64.1(4) . . ?
C28 Ir1 C29 37.8(4) . . ?
C25 Ir1 C29 38.6(4) . . ?
N2 Ir1 Cl1 86.56(19) . . ?
C27 Ir1 Cl1 152.0(3) . . ?
N1 Ir1 Cl1 84.7(2) . . ?
C26 Ir1 Cl1 147.3(3) . . ?
C28 Ir1 Cl1 112.8(3) . . ?
C25 Ir1 Cl1 109.3(3) . . ?
C29 Ir1 Cl1 93.3(2) . . ?
F6 P1 F4 89.7(10) . . ?
F6 P1 F5 91.0(10) . . ?
F4 P1 F5 179.3(10) . . ?
F6 P1 F3 176.5(9) . . ?
F4 P1 F3 86.9(7) . . ?
F5 P1 F3 92.5(8) . . ?
F6 P1 F1 88.5(6) . . ?
F4 P1 F1 90.9(7) . . ?
F5 P1 F1 88.7(5) . . ?
F3 P1 F1 92.2(5) . . ?
F6 P1 F2 92.6(6) . . ?
F4 P1 F2 90.6(7) . . ?
F5 P1 F2 89.8(6) . . ?
F3 P1 F2 86.8(5) . . ?
F1 P1 F2 178.2(6) . . ?
C1 N1 C5 119.4(8) . . ?
C1 N1 Ir1 126.2(6) . . ?
C5 N1 Ir1 114.3(5) . . ?
C10 N2 C6 119.1(7) . . ?
C10 N2 Ir1 126.0(6) . . ?
C6 N2 Ir1 114.9(5) . . ?
C13 N3 C11 116.8(8) . . ?
C14 N4 C12 117.5(8) . . ?
C3 C2 C1 120.2(8) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
N2 C6 C7 122.6(8) . . ?
N2 C6 C5 116.2(8) . . ?
C7 C6 C5 121.1(8) . . ?
N2 C10 C9 121.2(8) . . ?
N2 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
N1 C5 C4 123.1(8) . . ?
N1 C5 C6 116.6(8) . . ?
C4 C5 C6 120.3(8) . . ?
C5 C4 C3 117.1(8) . . ?
C5 C4 C11 119.0(8) . . ?
C3 C4 C11 123.9(8) . . ?
N1 C1 C2 121.4(8) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
N4 C12 C11 120.6(8) . . ?
N4 C12 C7 117.6(8) . . ?
C11 C12 C7 121.8(8) . . ?
C9 C8 C7 119.1(8) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C2 C3 C4 118.8(8) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
N3 C11 C12 122.1(8) . . ?
N3 C11 C4 118.0(8) . . ?
C12 C11 C4 119.8(8) . . ?
C6 C7 C8 117.5(8) . . ?
C6 C7 C12 117.7(8) . . ?
C8 C7 C12 124.7(8) . . ?
C8 C9 C10 120.4(8) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C27 C26 C25 109.2(8) . . ?
C27 C26 C31 123.9(9) . . ?
C25 C26 C31 126.9(9) . . ?
C27 C26 Ir1 69.6(5) . . ?
C25 C26 Ir1 71.3(5) . . ?
C31 C26 Ir1 125.8(7) . . ?
C26 C25 C29 106.9(8) . . ?
C26 C25 C30 128.0(9) . . ?
C29 C25 C30 124.9(9) . . ?
C26 C25 Ir1 70.2(5) . . ?
C29 C25 Ir1 71.1(5) . . ?
C30 C25 Ir1 128.3(7) . . ?
C28 C29 C25 108.5(9) . . ?
C28 C29 C34 126.1(10) . . ?
C25 C29 C34 125.3(9) . . ?
C28 C29 Ir1 70.7(6) . . ?
C25 C29 Ir1 70.3(5) . . ?
C34 C29 Ir1 126.9(7) . . ?
C15 N5 C19 115.8(10) . . ?
N4 C14 C13 120.5(9) . . ?
N4 C14 C15 114.6(9) . . ?
C13 C14 C15 124.8(9) . . ?
C29 C28 C27 108.0(8) . . ?
C29 C28 C33 126.0(10) . . ?
C27 C28 C33 126.0(10) . . ?
C29 C28 Ir1 71.5(6) . . ?
C27 C28 Ir1 68.7(5) . . ?
C33 C28 Ir1 127.7(6) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C27 C28 107.4(8) . . ?
C26 C27 C32 126.0(9) . . ?
C28 C27 C32 126.4(9) . . ?
C26 C27 Ir1 71.9(5) . . ?
C28 C27 Ir1 72.0(5) . . ?
C32 C27 Ir1 125.9(7) . . ?
N3 C13 C14 122.4(9) . . ?
N3 C13 C20 116.3(8) . . ?
C14 C13 C20 121.2(8) . . ?
C20 N6 C22 118.1(11) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C20 C21 123.2(10) . . ?
N6 C20 C13 115.8(9) . . ?
C21 C20 C13 121.0(10) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C15 C16 124.3(10) . . ?
N5 C15 C14 115.2(9) . . ?
C16 C15 C14 120.4(10) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C21 C24 118.8(12) . . ?
C20 C21 H21 120.6 . . ?
C24 C21 H21 120.6 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C19 C18 122.9(12) . . ?
N5 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C17 C18 C19 118.4(11) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C16 C17 C18 118.7(13) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C40 C41 C36 113.1(17) . . ?
C40 C41 H41 123.4 . . ?
C36 C41 H41 123.4 . . ?
C23 C24 C21 118.5(12) . . ?
C23 C24 H24 120.7 . . ?
C21 C24 H24 120.7 . . ?
C15 C16 C17 119.8(12) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C38 C37 C36 118.7(17) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C24 C23 C22 119.7(12) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
N6 C22 C23 121.7(12) . . ?
N6 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C39 C38 C37 125(2) . . ?
C39 C38 H38 117.3 . . ?
C37 C38 H38 117.3 . . ?
C35 C36 C37 126(2) . . ?
C35 C36 C41 113(2) . . ?
C37 C36 C41 120.2(16) . . ?
C41 C40 C39 128(2) . . ?
C41 C40 H40 116.2 . . ?
C39 C40 H40 116.2 . . ?
C38 C39 C40 115(3) . . ?
C38 C39 H39 122.6 . . ?
C40 C39 H39 122.6 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H1A O1 H1B 109.5 . . ?
H2A O2 H2B 109.5 . . ?

_refine_diff_density_max         2.195
_refine_diff_density_min         -2.243
_refine_diff_density_rms         0.229

####################################################################### 
# 
# 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_mo_ThenilmIrPPy_LN_sq
_database_code_depnum_ccdc_archive 'CCDC 1422305'
_audit_update_record             
;
2016-07-27 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_audit_creation_date             2015-04-14
_audit_creation_method           
;

;
_chemical_name_common            ThenilmIrPPy_LN_sq
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C46 H32 Ir N6 S2), 2(F6 P), 3(C7 H8)'
_chemical_formula_sum            'C113 H88 F12 Ir2 N12 P2 S4'
_chemical_formula_weight         2416.53
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   49.358(8)
_cell_length_b                   49.358(8)
_cell_length_c                   11.9179(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     25145(9)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    9720
_cell_measurement_temperature    77(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.554
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10854
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       65
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            184536
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         2.123
_diffrn_ambient_temperature      77.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8934
_reflns_number_total             13028
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_diff_density_max         2.322
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         13028
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+385.7625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1280
_refine_special_details          
;
# SQUEEZE RESULTS (Version =  50315)
# 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 -0.003       508       158 ' '
   2  0.000  0.367  0.775        14         0 ' '
   3  0.000  0.500  1.000       183        62 ' '
   4  0.000  0.633  0.225        14         0 ' '
   5  0.033  0.333  0.108        12         0 ' '
   6  0.033  0.700  0.559        13         0 ' '
   7  0.167  0.333  0.333       177        62 ' '
   8  0.167  0.833  0.333       176        62 ' '
   9  0.333  0.167  0.667       177        62 ' '
  10  0.333  0.667  0.889       487       156 ' '
  11  0.300  0.334  0.559        12         0 ' '
  12  0.300  0.967  0.108        12         0 ' '
  13  0.334  0.033  0.441        12         0 ' '
  14  0.333  0.300  0.892        12         0 ' '
  15  0.366  1.000  0.775        14         0 ' '
  16  0.367  0.366  0.225        13         0 ' '
  17  0.500  1.000  1.000       180        63 ' '
  18  0.500  0.500  0.000       185        62 ' '
  19  0.667  0.833  0.333       176        62 ' '
  20  0.667  0.333  0.555       487       156 ' '
  21  0.633  0.634  0.775        13         0 ' '
  22  0.634  1.000  0.225        14         0 ' '
  23  0.667  0.700  0.108        12         0 ' '
  24  0.666  0.967  0.559        12         0 ' '
  25  0.700  0.666  0.441        12         0 ' '
  26  0.700  0.033  0.892        12         0 ' '
  27  0.833  0.667  0.667       178        62 ' '
  28  0.833  0.167  0.667       176        62 ' '
  29  0.967  0.300  0.441        12         0 ' '
  30  0.967  0.667  0.892        12         0 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C60-C55 = C56-C57 = C58-C59
 1.36 with sigma of 0.02
 C54-C60
 2.399 with sigma of 0.04
 C54-C56
 2.4 with sigma of 0.04
3. Restrained planarity
 C60, C59, C58, C57, C56, C55, C54
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C47 \\sim C48 \\sim C53 \\sim C52 \\sim C51 \\sim C50 \\sim C49: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C59 \\sim C60 \\sim C55 \\sim C56 \\sim C57 \\sim C58: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C54 \\sim C55: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C47) = Uanis(C48)
Uanis(C60) = Uanis(C59) = Uanis(C58) = Uanis(C57) = Uanis(C56) = Uanis(C55)
Uanis(C54) = Uanis(C55)
Uanis(C19) = Uanis(C20) = Uanis(C21) = Uanis(C22) = Uanis(S1)
5. Rigid body (RIGU) restrains
 C56, C55, C60, C59, C58, C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C60(0.5) H60(0.5) C59(0.5) H59(0.5) C58(0.5) H58(0.5) C57(0.5)
 H57(0.5) C56(0.5) H56(0.5) C55(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5)
7.a Me refined with riding coordinates:
 C54(H54A,H54B,H54C)
7.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C1(H1), C35(H35), C23(H23), C26(H26), C41(H41), C2(H2), C30(H30),
 C29(H29), C32(H32), C37(H37), C36(H36), C44(H44), C42(H42), C9(H9), C10(H10),
 C15(H15), C25(H25), C8(H8), C3(H3), C16(H16), C17(H17), C24(H24), C20(H20),
 C21(H21), C49(H49), C51(H51), C22(H22), C50(H50), C52(H52), C53(H53), C60(H60),
  C59(H59), C58(H58), C57(H57), C56(H56)
7.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C34(H34A,H34B,H34C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.79237(2) 0.51536(2) 0.53771(2) 0.02279(8) Uani 1 1 d . . . . .
P1 P 0.80620(4) 0.53346(4) 0.04187(13) 0.0352(4) Uani 1 1 d . . . . .
S2 S 0.89266(4) 0.72847(4) 0.34891(15) 0.0409(4) Uani 1 1 d . . . . .
S1 S 0.97891(6) 0.70361(6) 0.6676(2) 0.0886(8) Uani 1 1 d . . . . .
F4 F 0.80080(10) 0.50487(10) 0.1188(3) 0.0524(10) Uani 1 1 d . . . . .
N3 N 0.82271(11) 0.50781(11) 0.4437(4) 0.0251(10) Uani 1 1 d . . . . .
N2 N 0.83200(11) 0.55005(11) 0.6292(4) 0.0244(10) Uani 1 1 d . . . . .
N4 N 0.75847(11) 0.51725(11) 0.6306(4) 0.0248(10) Uani 1 1 d . . . . .
F6 F 0.82937(11) 0.52806(11) -0.0339(4) 0.0608(12) Uani 1 1 d . . . . .
F1 F 0.81137(12) 0.56174(10) -0.0360(4) 0.0653(13) Uani 1 1 d . . . . .
N1 N 0.80255(10) 0.55781(11) 0.4545(4) 0.0252(10) Uani 1 1 d . . . . .
F2 F 0.83459(11) 0.55677(10) 0.1200(4) 0.0661(13) Uani 1 1 d . . . . .
N5 N 0.87980(11) 0.66718(11) 0.4371(4) 0.0285(11) Uani 1 1 d . . . . .
F5 F 0.77787(10) 0.51033(11) -0.0351(4) 0.0641(13) Uani 1 1 d . . . . .
F3 F 0.78247(13) 0.53788(14) 0.1201(4) 0.0805(16) Uani 1 1 d . . . . .
N6 N 0.91209(11) 0.65860(11) 0.6131(4) 0.0303(11) Uani 1 1 d . . . . .
C6 C 0.86851(13) 0.63932(13) 0.4884(5) 0.0266(13) Uani 1 1 d . . . . .
C27 C 0.82715(13) 0.48421(13) 0.4806(5) 0.0259(13) Uani 1 1 d . . . . .
C28 C 0.80949(13) 0.46833(13) 0.5810(5) 0.0265(13) Uani 1 1 d . . . . .
C45 C 0.75454(13) 0.48640(13) 0.4466(5) 0.0255(12) Uani 1 1 d . . . . .
C38 C 0.70412(14) 0.49985(15) 0.6481(5) 0.0333(14) Uani 1 1 d . . . . .
H38 H 0.6834 0.4882 0.6198 0.040 Uiso 1 1 calc R . . . .
C1 C 0.84563(14) 0.54553(14) 0.7181(5) 0.0278(13) Uani 1 1 d . . . . .
H1 H 0.8364 0.5252 0.7505 0.033 Uiso 1 1 calc R . . . .
C33 C 0.78938(13) 0.47876(13) 0.6219(5) 0.0266(13) Uani 1 1 d . . . . .
C39 C 0.72853(14) 0.49951(13) 0.5918(5) 0.0272(13) Uani 1 1 d . . . . .
C11 C 0.82859(13) 0.58379(13) 0.4921(4) 0.0244(12) Uani 1 1 d . . . . .
C5 C 0.88503(13) 0.63485(13) 0.5752(4) 0.0236(12) Uani 1 1 d . . . . .
C7 C 0.83927(13) 0.61349(13) 0.4465(5) 0.0251(12) Uani 1 1 d . . . . .
C35 C 0.76367(14) 0.53387(14) 0.7260(5) 0.0300(13) Uani 1 1 d . . . . .
H35 H 0.7845 0.5458 0.7533 0.036 Uiso 1 1 calc R . . . .
C40 C 0.72605(13) 0.48188(13) 0.4910(5) 0.0277(13) Uani 1 1 d . . . . .
C23 C 0.83727(14) 0.52361(15) 0.3507(5) 0.0344(14) Uani 1 1 d . . . . .
H23 H 0.8335 0.5396 0.3249 0.041 Uiso 1 1 calc R . . . .
C12 C 0.84523(13) 0.57949(13) 0.5852(4) 0.0231(12) Uani 1 1 d . . . . .
C13 C 0.90725(14) 0.69038(13) 0.4721(5) 0.0307(14) Uani 1 1 d . . . . .
C26 C 0.84676(14) 0.47660(15) 0.4211(5) 0.0319(14) Uani 1 1 d . . . . .
H26 H 0.8494 0.4597 0.4452 0.038 Uiso 1 1 calc R . . . .
C41 C 0.69787(14) 0.46184(14) 0.4378(5) 0.0335(14) Uani 1 1 d . . . . .
H41 H 0.6788 0.4584 0.4697 0.040 Uiso 1 1 calc R . . . .
C2 C 0.87297(14) 0.56963(14) 0.7653(5) 0.0304(13) Uani 1 1 d . . . . .
H2 H 0.8820 0.5657 0.8291 0.036 Uiso 1 1 calc R . . . .
C30 C 0.79490(15) 0.43138(15) 0.7309(5) 0.0367(15) Uani 1 1 d . . . . .
H30 H 0.7969 0.4154 0.7682 0.044 Uiso 1 1 calc R . . . .
C18 C 0.92316(14) 0.68657(14) 0.5648(5) 0.0299(13) Uani 1 1 d . . . . .
C29 C 0.81217(15) 0.44479(15) 0.6354(5) 0.0349(14) Uani 1 1 d . . . . .
H29 H 0.8258 0.4381 0.6069 0.042 Uiso 1 1 calc R . . . .
C32 C 0.77248(13) 0.46430(13) 0.7189(5) 0.0278(13) Uani 1 1 d . . . . .
H32 H 0.7589 0.4709 0.7485 0.033 Uiso 1 1 calc R . . . .
C37 C 0.70986(15) 0.51717(15) 0.7451(5) 0.0369(15) Uani 1 1 d . . . . .
H37 H 0.6932 0.5174 0.7843 0.044 Uiso 1 1 calc R . . . .
C36 C 0.74011(15) 0.53416(15) 0.7845(5) 0.0366(15) Uani 1 1 d . . . . .
H36 H 0.7445 0.5460 0.8517 0.044 Uiso 1 1 calc R . . . .
C43 C 0.72519(15) 0.45171(14) 0.2916(5) 0.0331(14) Uani 1 1 d . . . . .
C4 C 0.87261(13) 0.60430(13) 0.6273(4) 0.0237(12) Uani 1 1 d . . . . .
C31 C 0.77459(15) 0.44074(14) 0.7741(5) 0.0346(14) Uani 1 1 d . . . . .
C44 C 0.75326(14) 0.47152(14) 0.3458(5) 0.0292(13) Uani 1 1 d . . . . .
H44 H 0.7723 0.4750 0.3128 0.035 Uiso 1 1 calc R . . . .
C42 C 0.69743(15) 0.44692(15) 0.3392(6) 0.0379(15) Uani 1 1 d . . . . .
H42 H 0.6780 0.4333 0.3037 0.045 Uiso 1 1 calc R . . . .
C9 C 0.79544(15) 0.59011(16) 0.3224(5) 0.0396(16) Uani 1 1 d . . . . .
H9 H 0.7832 0.5916 0.2638 0.047 Uiso 1 1 calc R . . . .
C10 C 0.78690(15) 0.56136(15) 0.3697(5) 0.0325(14) Uani 1 1 d . . . . .
H10 H 0.7691 0.5433 0.3406 0.039 Uiso 1 1 calc R . . . .
C15 C 0.94902(15) 0.74029(15) 0.3729(5) 0.0380(15) Uani 1 1 d . . . . .
H15 H 0.9669 0.7391 0.3948 0.046 Uiso 1 1 calc R . . . .
C25 C 0.86221(15) 0.49362(17) 0.3274(5) 0.0396(16) Uani 1 1 d . . . . .
H25 H 0.8761 0.4889 0.2881 0.048 Uiso 1 1 calc R . . . .
C14 C 0.91926(15) 0.71949(14) 0.4055(5) 0.0332(14) Uani 1 1 d . . . . .
C46 C 0.72493(18) 0.43564(18) 0.1836(6) 0.0493(19) Uani 1 1 d . . . . .
H46A H 0.7422 0.4503 0.1355 0.074 Uiso 1 1 calc GR . . . .
H46B H 0.7050 0.4286 0.1448 0.074 Uiso 1 1 calc GR . . . .
H46C H 0.7275 0.4176 0.2003 0.074 Uiso 1 1 calc GR . . . .
C8 C 0.82174(14) 0.61657(14) 0.3605(5) 0.0332(14) Uani 1 1 d . . . . .
H8 H 0.8278 0.6365 0.3290 0.040 Uiso 1 1 calc R . . . .
C3 C 0.88657(14) 0.59870(14) 0.7196(5) 0.0293(13) Uani 1 1 d . . . . .
H3 H 0.9054 0.6151 0.7502 0.035 Uiso 1 1 calc R . . . .
C16 C 0.95001(17) 0.76396(16) 0.3019(6) 0.0470(18) Uani 1 1 d . . . . .
H16 H 0.9688 0.7804 0.2708 0.056 Uiso 1 1 calc R . . . .
C17 C 0.92179(17) 0.76064(15) 0.2838(5) 0.0424(17) Uani 1 1 d . . . . .
H17 H 0.9183 0.7746 0.2395 0.051 Uiso 1 1 calc R . . . .
C24 C 0.85754(15) 0.51747(16) 0.2907(5) 0.0374(15) Uani 1 1 d . . . . .
H24 H 0.8680 0.5293 0.2260 0.045 Uiso 1 1 calc R . . . .
C20 C 0.9615(2) 0.7427(2) 0.6365(9) 0.0886(8) Uani 1 1 d . . . . .
H20 H 0.9495 0.7522 0.6171 0.106 Uiso 1 1 calc R . . . .
C34 C 0.75616(18) 0.42627(18) 0.8793(6) 0.0525(19) Uani 1 1 d . . . . .
H34A H 0.7588 0.4428 0.9312 0.079 Uiso 1 1 calc GR . . . .
H34B H 0.7637 0.4134 0.9148 0.079 Uiso 1 1 calc GR . . . .
H34C H 0.7340 0.4132 0.8604 0.079 Uiso 1 1 calc GR . . . .
C19 C 0.9520(2) 0.7118(2) 0.6139(9) 0.0886(8) Uani 1 1 d . . . . .
C21 C 0.9897(2) 0.7583(3) 0.6891(9) 0.0886(8) Uani 1 1 d . . . . .
H21 H 0.9990 0.7797 0.7096 0.106 Uiso 1 1 calc R . . . .
C49 C 0.9054(2) 0.6909(2) 0.0893(6) 0.064(2) Uani 1 1 d . U . . .
H49 H 0.9153 0.7100 0.1296 0.077 Uiso 1 1 calc R . . . .
C51 C 0.8656(2) 0.6362(2) 0.0801(8) 0.077(3) Uani 1 1 d . U . . .
H51 H 0.8479 0.6184 0.1109 0.092 Uiso 1 1 calc R . . . .
C22 C 1.0023(2) 0.7424(2) 0.7084(9) 0.0886(8) Uani 1 1 d . . . . .
H22 H 1.0224 0.7505 0.7415 0.106 Uiso 1 1 calc R . . . .
C50 C 0.8791(3) 0.6640(3) 0.1342(8) 0.098(4) Uani 1 1 d . U . . .
H50 H 0.8706 0.6656 0.2040 0.118 Uiso 1 1 calc R . . . .
C48 C 0.9160(4) 0.6885(3) -0.0106(12) 0.152(5) Uani 1 1 d . U . . .
C52 C 0.8780(3) 0.6342(2) -0.0188(11) 0.132(6) Uani 1 1 d . U . . .
H52 H 0.8699 0.6147 -0.0562 0.158 Uiso 1 1 calc R . . . .
C47 C 0.9412(4) 0.7170(3) -0.0623(11) 0.152(5) Uani 1 1 d . U . . .
H47A H 0.9358 0.7336 -0.0599 0.228 Uiso 1 1 calc GR . . . .
H47B H 0.9439 0.7127 -0.1405 0.228 Uiso 1 1 calc GR . . . .
H47C H 0.9607 0.7237 -0.0210 0.228 Uiso 1 1 calc GR . . . .
C53 C 0.9020(4) 0.6604(3) -0.0641(13) 0.179(8) Uani 1 1 d . U . . .
H53 H 0.9095 0.6591 -0.1363 0.215 Uiso 1 1 calc R . . . .
C60 C 1.0092(4) 0.7034(5) 0.1076(16) 0.089(3) Uani 0.5 1 d D U P A -1
H60 H 0.9988 0.6836 0.1436 0.107 Uiso 0.5 1 calc R . P A -1
C59 C 1.0014(4) 0.7266(4) 0.1318(17) 0.089(3) Uani 0.5 1 d D U P A -1
H59 H 0.9863 0.7238 0.1872 0.107 Uiso 0.5 1 calc R . P A -1
C58 C 1.0167(4) 0.7529(5) 0.0704(17) 0.089(3) Uani 0.5 1 d D U P A -1
H58 H 1.0110 0.7684 0.0818 0.107 Uiso 0.5 1 calc R . P A -1
C57 C 1.0373(5) 0.7588(5) 0.0015(19) 0.089(3) Uani 0.5 1 d D U P A -1
H57 H 1.0474 0.7784 -0.0359 0.107 Uiso 0.5 1 calc R . P A -1
C56 C 1.0456(5) 0.7374(4) -0.0207(19) 0.089(3) Uani 0.5 1 d D U P A -1
H56 H 1.0614 0.7418 -0.0750 0.107 Uiso 0.5 1 calc R . P A -1
C55 C 1.0323(4) 0.7103(5) 0.0311(17) 0.089(3) Uani 0.5 1 d D U P A -1
C54 C 1.0398(4) 0.6873(4) -0.0224(17) 0.089(3) Uani 0.5 1 d D U P . .
H54A H 1.0294 0.6676 0.0192 0.133 Uiso 0.5 1 calc R . P A .
H54B H 1.0324 0.6837 -0.1003 0.133 Uiso 0.5 1 calc R . P . .
H54C H 1.0625 0.6957 -0.0212 0.133 Uiso 0.5 1 calc R . P . .


_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 N3 2.048(5) . ?
Ir1 N2 2.144(5) . ?
Ir1 N4 2.047(5) . ?
Ir1 N1 2.138(5) . ?
Ir1 C45 2.010(6) . ?
Ir1 C33 2.007(6) . ?
P1 F4 1.590(4) . ?
P1 F6 1.581(4) . ?
P1 F1 1.587(4) . ?
P1 F2 1.594(4) . ?
P1 F5 1.583(4) . ?
P1 F3 1.595(5) . ?
S2 C14 1.719(7) . ?
S2 C17 1.706(7) . ?
S1 C19 1.696(11) . ?
S1 C22 1.739(10) . ?
N3 C27 1.362(7) . ?
N3 C23 1.339(8) . ?
N2 C1 1.332(7) . ?
N2 C12 1.365(7) . ?
N4 C39 1.368(7) . ?
N4 C35 1.349(7) . ?
N1 C11 1.360(7) . ?
N1 C10 1.336(7) . ?
N5 C6 1.345(7) . ?
N5 C13 1.330(8) . ?
N6 C5 1.341(7) . ?
N6 C18 1.335(8) . ?
C6 C5 1.401(8) . ?
C6 C7 1.455(8) . ?
C27 C28 1.457(8) . ?
C27 C26 1.394(8) . ?
C28 C33 1.414(8) . ?
C28 C29 1.393(8) . ?
C45 C40 1.413(8) . ?
C45 C44 1.392(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(8) . ?
C38 C37 1.381(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.395(8) . ?
C33 C32 1.395(8) . ?
C39 C40 1.452(8) . ?
C11 C7 1.396(8) . ?
C11 C12 1.458(8) . ?
C5 C4 1.453(8) . ?
C7 C8 1.398(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.362(8) . ?
C40 C41 1.392(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(9) . ?
C12 C4 1.387(8) . ?
C13 C18 1.421(9) . ?
C13 C14 1.482(8) . ?
C26 H26 0.9500 . ?
C26 C25 1.376(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.358(8) . ?
C30 H30 0.9500 . ?
C30 C29 1.377(9) . ?
C30 C31 1.395(9) . ?
C18 C19 1.464(10) . ?
C29 H29 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.385(8) . ?
C37 H37 0.9500 . ?
C37 C36 1.378(9) . ?
C36 H36 0.9500 . ?
C43 C44 1.392(8) . ?
C43 C42 1.390(9) . ?
C43 C46 1.509(9) . ?
C4 C3 1.397(8) . ?
C31 C34 1.503(9) . ?
C44 H44 0.9500 . ?
C42 H42 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.382(9) . ?
C9 C8 1.379(9) . ?
C10 H10 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.362(9) . ?
C15 C16 1.423(9) . ?
C25 H25 0.9500 . ?
C25 C24 1.379(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C8 H8 0.9500 . ?
C3 H3 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.336(10) . ?
C17 H17 0.9500 . ?
C24 H24 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.379(14) . ?
C20 C21 1.359(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.243(14) . ?
C49 H49 0.9500 . ?
C49 C50 1.420(13) . ?
C49 C48 1.328(14) . ?
C51 H51 0.9500 . ?
C51 C50 1.353(13) . ?
C51 C52 1.353(13) . ?
C22 H22 0.9500 . ?
C50 H50 0.9500 . ?
C48 C47 1.470(15) . ?
C48 C53 1.359(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.355(15) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C53 H53 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.41(3) . ?
C60 C55 1.364(17) . ?
C59 H59 0.9500 . ?
C59 C58 1.347(17) . ?
C58 H58 0.9500 . ?
C58 C57 1.22(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.335(17) . ?
C56 H56 0.9500 . ?
C56 C55 1.31(3) . ?
C55 C54 1.50(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ir1 N2 88.03(17) . . ?
N3 Ir1 N1 95.14(18) . . ?
N4 Ir1 N3 173.15(18) . . ?
N4 Ir1 N2 97.38(18) . . ?
N4 Ir1 N1 90.18(17) . . ?
N1 Ir1 N2 77.27(17) . . ?
C45 Ir1 N3 94.5(2) . . ?
C45 Ir1 N2 174.2(2) . . ?
C45 Ir1 N4 80.5(2) . . ?
C45 Ir1 N1 97.2(2) . . ?
C33 Ir1 N3 80.9(2) . . ?
C33 Ir1 N2 95.27(19) . . ?
C33 Ir1 N4 94.4(2) . . ?
C33 Ir1 N1 171.7(2) . . ?
C33 Ir1 C45 90.3(2) . . ?
F4 P1 F2 90.0(2) . . ?
F4 P1 F3 88.6(3) . . ?
F6 P1 F4 89.7(2) . . ?
F6 P1 F1 90.1(3) . . ?
F6 P1 F2 90.3(3) . . ?
F6 P1 F5 90.0(3) . . ?
F6 P1 F3 178.2(3) . . ?
F1 P1 F4 179.4(3) . . ?
F1 P1 F2 90.6(3) . . ?
F1 P1 F3 91.6(3) . . ?
F2 P1 F3 90.0(3) . . ?
F5 P1 F4 89.9(2) . . ?
F5 P1 F1 89.5(2) . . ?
F5 P1 F2 179.6(3) . . ?
F5 P1 F3 89.6(3) . . ?
C17 S2 C14 91.2(3) . . ?
C19 S1 C22 90.7(5) . . ?
C27 N3 Ir1 115.1(4) . . ?
C23 N3 Ir1 125.1(4) . . ?
C23 N3 C27 119.8(5) . . ?
C1 N2 Ir1 127.3(4) . . ?
C1 N2 C12 118.1(5) . . ?
C12 N2 Ir1 114.5(3) . . ?
C39 N4 Ir1 115.7(4) . . ?
C35 N4 Ir1 124.9(4) . . ?
C35 N4 C39 119.3(5) . . ?
C11 N1 Ir1 114.8(4) . . ?
C10 N1 Ir1 127.7(4) . . ?
C10 N1 C11 117.5(5) . . ?
C13 N5 C6 117.4(5) . . ?
C18 N6 C5 118.2(5) . . ?
N5 C6 C5 121.3(5) . . ?
N5 C6 C7 117.5(5) . . ?
C5 C6 C7 121.0(5) . . ?
N3 C27 C28 114.6(5) . . ?
N3 C27 C26 119.8(5) . . ?
C26 C27 C28 125.6(5) . . ?
C33 C28 C27 115.3(5) . . ?
C29 C28 C27 123.4(5) . . ?
C29 C28 C33 121.3(5) . . ?
C40 C45 Ir1 114.0(4) . . ?
C44 C45 Ir1 128.5(4) . . ?
C44 C45 C40 117.5(5) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.1(6) . . ?
N2 C1 H1 118.9 . . ?
N2 C1 C2 122.1(5) . . ?
C2 C1 H1 118.9 . . ?
C28 C33 Ir1 114.0(4) . . ?
C32 C33 Ir1 129.1(4) . . ?
C32 C33 C28 116.7(5) . . ?
N4 C39 C38 119.8(5) . . ?
N4 C39 C40 113.8(5) . . ?
C38 C39 C40 126.4(6) . . ?
N1 C11 C7 123.0(5) . . ?
N1 C11 C12 116.7(5) . . ?
C7 C11 C12 120.3(5) . . ?
N6 C5 C6 121.0(5) . . ?
N6 C5 C4 118.8(5) . . ?
C6 C5 C4 120.2(5) . . ?
C11 C7 C6 118.4(5) . . ?
C11 C7 C8 118.1(5) . . ?
C8 C7 C6 123.6(5) . . ?
N4 C35 H35 118.9 . . ?
N4 C35 C36 122.3(6) . . ?
C36 C35 H35 118.9 . . ?
C45 C40 C39 115.9(5) . . ?
C41 C40 C45 120.2(5) . . ?
C41 C40 C39 123.9(5) . . ?
N3 C23 H23 118.7 . . ?
N3 C23 C24 122.5(6) . . ?
C24 C23 H23 118.7 . . ?
N2 C12 C11 116.3(5) . . ?
N2 C12 C4 122.5(5) . . ?
C4 C12 C11 121.2(5) . . ?
N5 C13 C18 121.5(5) . . ?
N5 C13 C14 114.1(5) . . ?
C18 C13 C14 124.4(5) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 C27 119.7(6) . . ?
C25 C26 H26 120.1 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.7(6) . . ?
C42 C41 H41 119.7 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 H2 120.1 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.3(6) . . ?
C31 C30 H30 119.3 . . ?
N6 C18 C13 120.3(5) . . ?
N6 C18 C19 115.3(6) . . ?
C13 C18 C19 124.4(6) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.5(6) . . ?
C30 C29 H29 120.3 . . ?
C33 C32 H32 118.4 . . ?
C31 C32 C33 123.1(6) . . ?
C31 C32 H32 118.4 . . ?
C38 C37 H37 120.5 . . ?
C36 C37 C38 119.1(6) . . ?
C36 C37 H37 120.5 . . ?
C35 C36 C37 119.4(6) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C44 C43 C46 120.6(6) . . ?
C42 C43 C44 118.7(6) . . ?
C42 C43 C46 120.7(6) . . ?
C12 C4 C5 118.7(5) . . ?
C12 C4 C3 118.0(5) . . ?
C3 C4 C5 123.2(5) . . ?
C30 C31 C34 121.0(6) . . ?
C32 C31 C30 118.1(6) . . ?
C32 C31 C34 120.9(6) . . ?
C45 C44 H44 118.7 . . ?
C43 C44 C45 122.5(6) . . ?
C43 C44 H44 118.7 . . ?
C41 C42 C43 120.4(6) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(6) . . ?
N1 C10 C9 122.9(6) . . ?
N1 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C14 C15 H15 124.2 . . ?
C14 C15 C16 111.7(6) . . ?
C16 C15 H15 124.2 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0(6) . . ?
C24 C25 H25 120.0 . . ?
C13 C14 S2 118.3(5) . . ?
C15 C14 S2 111.7(5) . . ?
C15 C14 C13 129.9(6) . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.6(6) . . ?
C9 C8 H8 120.7 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C15 C16 H16 123.5 . . ?
C17 C16 C15 113.0(6) . . ?
C17 C16 H16 123.5 . . ?
S2 C17 H17 123.8 . . ?
C16 C17 S2 112.5(5) . . ?
C16 C17 H17 123.8 . . ?
C23 C24 H24 120.9 . . ?
C25 C24 C23 118.2(6) . . ?
C25 C24 H24 120.9 . . ?
C19 C20 H20 123.1 . . ?
C21 C20 H20 123.1 . . ?
C21 C20 C19 113.9(11) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C19 S1 119.5(8) . . ?
C20 C19 S1 108.3(7) . . ?
C20 C19 C18 131.9(10) . . ?
C20 C21 H21 122.6 . . ?
C22 C21 C20 114.9(11) . . ?
C22 C21 H21 122.6 . . ?
C50 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
C48 C49 C50 118.2(9) . . ?
C50 C51 H51 120.8 . . ?
C50 C51 C52 118.5(10) . . ?
C52 C51 H51 120.8 . . ?
S1 C22 H22 124.0 . . ?
C21 C22 S1 112.1(8) . . ?
C21 C22 H22 124.0 . . ?
C49 C50 H50 119.2 . . ?
C51 C50 C49 121.6(9) . . ?
C51 C50 H50 119.2 . . ?
C49 C48 C47 118.3(11) . . ?
C49 C48 C53 119.4(11) . . ?
C53 C48 C47 122.2(11) . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.5(10) . . ?
C53 C52 H52 120.3 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C53 H53 118.7 . . ?
C52 C53 C48 122.7(11) . . ?
C52 C53 H53 118.7 . . ?
C59 C60 H60 121.0 . . ?
C55 C60 H60 121.0 . . ?
C55 C60 C59 118(2) . . ?
C60 C59 H59 122.6 . . ?
C58 C59 C60 115(2) . . ?
C58 C59 H59 122.6 . . ?
C59 C58 H58 116.8 . . ?
C57 C58 C59 126(3) . . ?
C57 C58 H58 116.8 . . ?
C58 C57 H57 120.3 . . ?
C58 C57 C56 119(3) . . ?
C56 C57 H57 120.3 . . ?
C57 C56 H56 119.4 . . ?
C55 C56 C57 121(3) . . ?
C55 C56 H56 119.4 . . ?
C60 C55 C54 126(2) . . ?
C56 C55 C60 120(2) . . ?
C56 C55 C54 112.6(19) . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N3 C27 C28 0.0(6) . . . . ?
Ir1 N3 C27 C26 178.4(4) . . . . ?
Ir1 N3 C23 C24 179.9(5) . . . . ?
Ir1 N2 C1 C2 174.6(4) . . . . ?
Ir1 N2 C12 C11 7.1(6) . . . . ?
Ir1 N2 C12 C4 -174.2(4) . . . . ?
Ir1 N4 C39 C38 -178.7(4) . . . . ?
Ir1 N4 C39 C40 0.8(6) . . . . ?
Ir1 N4 C35 C36 -179.8(5) . . . . ?
Ir1 N1 C11 C7 178.7(4) . . . . ?
Ir1 N1 C11 C12 -2.0(6) . . . . ?
Ir1 N1 C10 C9 179.5(5) . . . . ?
Ir1 C45 C40 C39 2.2(7) . . . . ?
Ir1 C45 C40 C41 -178.6(4) . . . . ?
Ir1 C45 C44 C43 179.5(5) . . . . ?
Ir1 C33 C32 C31 -174.3(5) . . . . ?
N3 C27 C28 C33 2.8(7) . . . . ?
N3 C27 C28 C29 -176.2(5) . . . . ?
N3 C27 C26 C25 1.9(9) . . . . ?
N3 C23 C24 C25 1.5(10) . . . . ?
N2 C1 C2 C3 -0.5(9) . . . . ?
N2 C12 C4 C5 180.0(5) . . . . ?
N2 C12 C4 C3 -1.2(8) . . . . ?
N4 C39 C40 C45 -2.0(7) . . . . ?
N4 C39 C40 C41 178.8(5) . . . . ?
N4 C35 C36 C37 -0.5(10) . . . . ?
N1 C11 C7 C6 -176.1(5) . . . . ?
N1 C11 C7 C8 1.9(8) . . . . ?
N1 C11 C12 N2 -3.4(7) . . . . ?
N1 C11 C12 C4 177.9(5) . . . . ?
N5 C6 C5 N6 2.8(8) . . . . ?
N5 C6 C5 C4 -178.6(5) . . . . ?
N5 C6 C7 C11 174.5(5) . . . . ?
N5 C6 C7 C8 -3.4(9) . . . . ?
N5 C13 C18 N6 5.7(9) . . . . ?
N5 C13 C18 C19 -174.4(8) . . . . ?
N5 C13 C14 S2 33.0(7) . . . . ?
N5 C13 C14 C15 -141.5(7) . . . . ?
N6 C5 C4 C12 -177.6(5) . . . . ?
N6 C5 C4 C3 3.7(8) . . . . ?
N6 C18 C19 S1 33.7(11) . . . . ?
N6 C18 C19 C20 -139.3(12) . . . . ?
C6 N5 C13 C18 -4.0(8) . . . . ?
C6 N5 C13 C14 175.3(5) . . . . ?
C6 C5 C4 C12 3.7(8) . . . . ?
C6 C5 C4 C3 -175.0(5) . . . . ?
C6 C7 C8 C9 175.8(6) . . . . ?
C27 N3 C23 C24 -1.6(9) . . . . ?
C27 C28 C33 Ir1 -4.3(6) . . . . ?
C27 C28 C33 C32 -179.1(5) . . . . ?
C27 C28 C29 C30 179.0(6) . . . . ?
C27 C26 C25 C24 -2.0(10) . . . . ?
C28 C27 C26 C25 -179.8(6) . . . . ?
C28 C33 C32 C31 -0.4(9) . . . . ?
C45 C40 C41 C42 -2.1(9) . . . . ?
C38 C39 C40 C45 177.4(6) . . . . ?
C38 C39 C40 C41 -1.7(10) . . . . ?
C38 C37 C36 C35 1.0(10) . . . . ?
C1 N2 C12 C11 -176.6(5) . . . . ?
C1 N2 C12 C4 2.1(8) . . . . ?
C1 C2 C3 C4 1.4(9) . . . . ?
C33 C28 C29 C30 0.0(9) . . . . ?
C33 C32 C31 C30 0.8(9) . . . . ?
C33 C32 C31 C34 179.2(6) . . . . ?
C39 N4 C35 C36 -1.4(9) . . . . ?
C39 C38 C37 C36 0.4(10) . . . . ?
C39 C40 C41 C42 177.0(6) . . . . ?
C11 N1 C10 C9 -2.3(9) . . . . ?
C11 C7 C8 C9 -2.1(9) . . . . ?
C11 C12 C4 C5 -1.4(8) . . . . ?
C11 C12 C4 C3 177.4(5) . . . . ?
C5 N6 C18 C13 -3.0(8) . . . . ?
C5 N6 C18 C19 177.1(7) . . . . ?
C5 C6 C7 C11 -2.3(8) . . . . ?
C5 C6 C7 C8 179.7(6) . . . . ?
C5 C4 C3 C2 178.2(5) . . . . ?
C7 C6 C5 N6 179.5(5) . . . . ?
C7 C6 C5 C4 -1.8(8) . . . . ?
C7 C11 C12 N2 175.9(5) . . . . ?
C7 C11 C12 C4 -2.9(8) . . . . ?
C35 N4 C39 C38 2.8(8) . . . . ?
C35 N4 C39 C40 -177.7(5) . . . . ?
C40 C45 C44 C43 -2.8(9) . . . . ?
C40 C41 C42 C43 0.0(10) . . . . ?
C23 N3 C27 C28 -178.6(5) . . . . ?
C23 N3 C27 C26 -0.1(8) . . . . ?
C12 N2 C1 C2 -1.2(8) . . . . ?
C12 C11 C7 C6 4.6(8) . . . . ?
C12 C11 C7 C8 -177.3(5) . . . . ?
C12 C4 C3 C2 -0.5(8) . . . . ?
C13 N5 C6 C5 -0.1(8) . . . . ?
C13 N5 C6 C7 -177.0(5) . . . . ?
C13 C18 C19 S1 -146.3(7) . . . . ?
C13 C18 C19 C20 40.7(17) . . . . ?
C26 C27 C28 C33 -175.5(5) . . . . ?
C26 C27 C28 C29 5.4(9) . . . . ?
C26 C25 C24 C23 0.3(10) . . . . ?
C18 N6 C5 C6 -1.1(8) . . . . ?
C18 N6 C5 C4 -179.8(5) . . . . ?
C18 C13 C14 S2 -147.8(5) . . . . ?
C18 C13 C14 C15 37.7(10) . . . . ?
C29 C28 C33 Ir1 174.8(4) . . . . ?
C29 C28 C33 C32 0.0(8) . . . . ?
C29 C30 C31 C32 -0.8(10) . . . . ?
C29 C30 C31 C34 -179.2(6) . . . . ?
C37 C38 C39 N4 -2.3(9) . . . . ?
C37 C38 C39 C40 178.3(6) . . . . ?
C31 C30 C29 C28 0.4(10) . . . . ?
C44 C45 C40 C39 -175.8(5) . . . . ?
C44 C45 C40 C41 3.4(8) . . . . ?
C44 C43 C42 C41 0.7(9) . . . . ?
C42 C43 C44 C45 0.8(9) . . . . ?
C10 N1 C11 C7 0.3(8) . . . . ?
C10 N1 C11 C12 179.6(5) . . . . ?
C10 C9 C8 C7 0.3(10) . . . . ?
C15 C16 C17 S2 -1.2(8) . . . . ?
C14 S2 C17 C16 1.3(6) . . . . ?
C14 C13 C18 N6 -173.4(6) . . . . ?
C14 C13 C18 C19 6.5(11) . . . . ?
C14 C15 C16 C17 0.4(9) . . . . ?
C46 C43 C44 C45 -178.9(6) . . . . ?
C46 C43 C42 C41 -179.7(6) . . . . ?
C8 C9 C10 N1 2.1(10) . . . . ?
C16 C15 C14 S2 0.6(7) . . . . ?
C16 C15 C14 C13 175.4(6) . . . . ?
C17 S2 C14 C13 -176.6(5) . . . . ?
C17 S2 C14 C15 -1.1(5) . . . . ?
C20 C21 C22 S1 -2.9(15) . . . . ?
C19 S1 C22 C21 3.9(10) . . . . ?
C19 C20 C21 C22 0.0(16) . . . . ?
C21 C20 C19 S1 2.9(13) . . . . ?
C21 C20 C19 C18 176.5(10) . . . . ?
C49 C48 C53 C52 -1(3) . . . . ?
C51 C52 C53 C48 5(3) . . . . ?
C22 S1 C19 C18 -178.1(9) . . . . ?
C22 S1 C19 C20 -3.6(9) . . . . ?
C50 C49 C48 C47 173.9(15) . . . . ?
C50 C49 C48 C53 -2(3) . . . . ?
C50 C51 C52 C53 -4(2) . . . . ?
C48 C49 C50 C51 3(2) . . . . ?
C52 C51 C50 C49 0(2) . . . . ?
C47 C48 C53 C52 -177.5(19) . . . . ?
C60 C59 C58 C57 -3.6(17) . . . . ?
C59 C60 C55 C56 -3(2) . . . . ?
C59 C60 C55 C54 -167.2(14) . . . . ?
C59 C58 C57 C56 2(3) . . . . ?
C58 C57 C56 C55 -1(3) . . . . ?
C57 C56 C55 C60 1(3) . . . . ?
C57 C56 C55 C54 167.8(15) . . . . ?
C55 C60 C59 C58 3.6(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT016_mo_ThenilmIrPPy_LN_sq 
;

;
_vrf_PLAT331_mo_ThenilmIrPPy_LN_sq 
;
PROBLEM: Small Average Phenyl   C-C Dist. C55    -C60           1.33 Ang.  
RESPONSE: The solvent molecule (toluene) is disordered. 
;
_vrf_PLAT250_mo_ThenilmIrPPy_LN_sq 
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.3 Note  
RESPONSE: Solvent molecule is disordered and thermal ellipsoids are elongated.
;
# end Validation Reply Form
