# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1031786'
_audit_update_record             
;
2014-10-30 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;
_audit_creation_date             2014-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        1.PF6
_chemical_formula_moiety         'C31 H25 Ir N5, F6 P'
_chemical_formula_sum            'C31 H25 F6 Ir N5 P'
_chemical_formula_weight         804.73
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9927(3)
_cell_length_b                   16.3330(5)
_cell_length_c                   31.7659(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5703.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.810
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.95846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            22378
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.494
_diffrn_ambient_temperature      173.2
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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                4005
_reflns_number_total             5828
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5828
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0171P)²+10.2502P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0715
_refine_special_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.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C30(H30), C2(H2), C13(H13), C31(H31), C8(H8), C25(H25), C12(H12),
 C17(H17), C20(H20), C23(H23), C3(H3), C28(H28), C19(H19), C29(H29), C5(H5),
 C24(H24), C14(H14), C4(H4), C26(H26), C15(H15), C18(H18)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.73421(2) 0.75345(2) 0.63406(2) 0.02017(7) Uani 1 1 d . . . . .
N4 N 0.5909(4) 0.8066(3) 0.66501(14) 0.0237(10) Uani 1 1 d . . . . .
N5 N 0.8861(4) 0.6948(2) 0.61245(13) 0.0211(10) Uani 1 1 d . . . . .
C27 C 0.9939(5) 0.7239(3) 0.62652(17) 0.0251(13) Uani 1 1 d . . . . .
N3 N 0.7424(5) 0.8787(3) 0.55591(16) 0.0374(13) Uani 1 1 d . . . . .
N2 N 0.6215(4) 0.7773(3) 0.55158(14) 0.0300(11) Uani 1 1 d . . . . .
C6 C 0.7066(5) 0.8138(3) 0.57747(16) 0.0207(12) Uani 1 1 d . . . . .
C10 C 0.7372(5) 0.6878(3) 0.68908(17) 0.0250(12) Uani 1 1 d . . . . .
C21 C 0.8631(5) 0.8261(3) 0.65865(16) 0.0243(13) Uani 1 1 d . . . . .
C7 C 0.6044(6) 0.8225(4) 0.51461(18) 0.0354(15) Uani 1 1 d . . . . .
H7 H 0.5502 0.8092 0.4923 0.043 Uiso 1 1 calc R . . . .
N1 N 0.6015(4) 0.6796(3) 0.60265(14) 0.0261(11) Uani 1 1 d . . . . .
C22 C 0.9832(5) 0.8010(3) 0.65083(17) 0.0242(12) Uani 1 1 d . . . . .
C30 C 0.9870(6) 0.5813(3) 0.58081(19) 0.0347(15) Uani 1 1 d . . . . .
H30 H 0.9829 0.5325 0.5646 0.042 Uiso 1 1 calc R . . . .
C1 C 0.5662(5) 0.7064(3) 0.56455(16) 0.0255(13) Uani 1 1 d . . . . .
C2 C 0.4806(6) 0.6644(3) 0.54098(19) 0.0363(15) Uani 1 1 d . . . . .
H2 H 0.4565 0.6831 0.5139 0.044 Uiso 1 1 calc R . . . .
C13 C 0.7187(6) 0.6121(4) 0.7687(2) 0.0445(17) Uani 1 1 d . . . . .
H13 H 0.7132 0.5865 0.7955 0.053 Uiso 1 1 calc R . . . .
C16 C 0.5631(5) 0.7747(3) 0.70375(17) 0.0294(14) Uani 1 1 d . . . . .
C31 C 0.8841(6) 0.6254(3) 0.58922(17) 0.0285(14) Uani 1 1 d . . . . .
H31 H 0.8086 0.6067 0.5783 0.034 Uiso 1 1 calc R . . . .
C8 C 0.6775(6) 0.8875(4) 0.51621(18) 0.0399(16) Uani 1 1 d . . . . .
H8 H 0.6856 0.9300 0.4960 0.048 Uiso 1 1 calc R . . . .
C25 C 0.9472(6) 0.9445(3) 0.69453(18) 0.0339(15) Uani 1 1 d . . . . .
H25 H 0.9343 0.9936 0.7099 0.041 Uiso 1 1 calc R . . . .
C12 C 0.6384(6) 0.6729(4) 0.75762(18) 0.0391(16) Uani 1 1 d . . . . .
H12 H 0.5771 0.6898 0.7768 0.047 Uiso 1 1 calc R . . . .
C17 C 0.4638(6) 0.8036(4) 0.72559(19) 0.0419(16) Uani 1 1 d . . . . .
H17 H 0.4453 0.7814 0.7525 0.050 Uiso 1 1 calc R . . . .
C20 C 0.5194(5) 0.8661(3) 0.64945(18) 0.0306(14) Uani 1 1 d . . . . .
H20 H 0.5384 0.8879 0.6225 0.037 Uiso 1 1 calc R . . . .
C23 C 1.0825(6) 0.8462(4) 0.66397(19) 0.0385(16) Uani 1 1 d . . . . .
H23 H 1.1626 0.8278 0.6579 0.046 Uiso 1 1 calc R . . . .
C3 C 0.4316(6) 0.5941(4) 0.5585(2) 0.0469(18) Uani 1 1 d . . . . .
H3 H 0.3737 0.5635 0.5429 0.056 Uiso 1 1 calc R . . . .
C28 C 1.1013(5) 0.6823(4) 0.61880(18) 0.0322(14) Uani 1 1 d . . . . .
H28 H 1.1766 0.7034 0.6287 0.039 Uiso 1 1 calc R . . . .
C19 C 0.4207(6) 0.8969(4) 0.67032(19) 0.0411(16) Uani 1 1 d . . . . .
H19 H 0.3735 0.9398 0.6585 0.049 Uiso 1 1 calc R . . . .
C29 C 1.0974(6) 0.6092(4) 0.59635(19) 0.0381(16) Uani 1 1 d . . . . .
H29 H 1.1697 0.5787 0.5917 0.046 Uiso 1 1 calc R . . . .
C5 C 0.5500(6) 0.6112(4) 0.6181(2) 0.0451(18) Uani 1 1 d . . . . .
H5 H 0.5758 0.5929 0.6451 0.054 Uiso 1 1 calc R . . . .
C24 C 1.0643(6) 0.9189(4) 0.6862(2) 0.0427(17) Uani 1 1 d . . . . .
H24 H 1.1318 0.9504 0.6955 0.051 Uiso 1 1 calc R . . . .
C14 C 0.8078(6) 0.5886(4) 0.74031(19) 0.0387(16) Uani 1 1 d . . . . .
H14 H 0.8637 0.5467 0.7478 0.046 Uiso 1 1 calc R . . . .
C11 C 0.6471(5) 0.7100(3) 0.71793(17) 0.0270(13) Uani 1 1 d . . . . .
C4 C 0.4655(7) 0.5673(4) 0.5984(3) 0.056(2) Uani 1 1 d . . . . .
H4 H 0.4300 0.5201 0.6108 0.068 Uiso 1 1 calc R . . . .
C26 C 0.8488(5) 0.8997(3) 0.68094(17) 0.0301(14) Uani 1 1 d . . . . .
H26 H 0.7690 0.9191 0.6868 0.036 Uiso 1 1 calc R . . . .
P1 P 0.76044(17) 0.62612(9) 0.45535(6) 0.0415(4) Uani 1 1 d . . . . .
F4 F 0.8237(4) 0.6859(2) 0.42268(14) 0.0748(14) Uani 1 1 d . . . . .
F5 F 0.7983(4) 0.6845(2) 0.49341(12) 0.0569(11) Uani 1 1 d . . . . .
F6 F 0.6370(4) 0.6737(2) 0.44971(13) 0.0599(11) Uani 1 1 d . . . . .
F3 F 0.7245(4) 0.5667(2) 0.41741(13) 0.0624(12) Uani 1 1 d . . . . .
F1 F 0.8828(4) 0.5766(3) 0.46080(18) 0.0980(19) Uani 1 1 d . . . . .
F2 F 0.6959(5) 0.5664(2) 0.48802(14) 0.0762(14) Uani 1 1 d . . . . .
C15 C 0.8167(6) 0.6254(3) 0.70106(18) 0.0325(14) Uani 1 1 d . . . . .
H15 H 0.8780 0.6078 0.6820 0.039 Uiso 1 1 calc R . . . .
C18 C 0.3914(6) 0.8639(4) 0.7092(2) 0.0498(19) Uani 1 1 d . . . . .
H18 H 0.3221 0.8827 0.7242 0.060 Uiso 1 1 calc R . . . .
C9 C 0.8336(6) 0.9348(4) 0.5680(2) 0.0498(18) Uani 1 1 d . . . . .
H9A H 0.8169 0.9546 0.5966 0.075 Uiso 1 1 calc GR . . . .
H9B H 0.8342 0.9812 0.5485 0.075 Uiso 1 1 calc GR . . . .
H9C H 0.9130 0.9076 0.5675 0.075 Uiso 1 1 calc GR . . . .


_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 N4 2.049(4) . ?
Ir1 N5 2.043(4) . ?
Ir1 C6 2.073(5) . ?
Ir1 C10 2.051(5) . ?
Ir1 C21 2.006(5) . ?
Ir1 N1 2.140(5) . ?
N4 C16 1.371(7) . ?
N4 C20 1.345(7) . ?
N5 C27 1.353(7) . ?
N5 C31 1.352(6) . ?
C27 C22 1.482(7) . ?
C27 C28 1.384(8) . ?
N3 C6 1.322(6) . ?
N3 C8 1.456(8) . ?
N3 C9 1.412(8) . ?
N2 C6 1.381(7) . ?
N2 C7 1.400(7) . ?
N2 C1 1.372(7) . ?
C10 C11 1.397(8) . ?
C10 C15 1.395(8) . ?
C21 C22 1.404(8) . ?
C21 C26 1.404(7) . ?
C7 C8 1.333(8) . ?
N1 C1 1.344(6) . ?
N1 C5 1.346(7) . ?
C22 C23 1.382(8) . ?
C30 C31 1.367(8) . ?
C30 C29 1.387(9) . ?
C1 C2 1.384(8) . ?
C2 C3 1.385(9) . ?
C13 C12 1.375(8) . ?
C13 C14 1.385(9) . ?
C16 C17 1.377(8) . ?
C16 C11 1.474(7) . ?
C25 C24 1.379(9) . ?
C25 C26 1.376(8) . ?
C12 C11 1.402(7) . ?
C17 C18 1.368(9) . ?
C20 C19 1.367(8) . ?
C23 C24 1.397(8) . ?
C3 C4 1.392(9) . ?
C28 C29 1.392(8) . ?
C19 C18 1.386(9) . ?
C5 C4 1.331(9) . ?
C14 C15 1.387(8) . ?
P1 F4 1.586(4) . ?
P1 F5 1.596(4) . ?
P1 F6 1.574(4) . ?
P1 F3 1.597(4) . ?
P1 F1 1.579(5) . ?
P1 F2 1.591(4) . ?

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
N4 Ir1 C6 95.86(18) . . ?
N4 Ir1 C10 79.9(2) . . ?
N4 Ir1 N1 86.46(17) . . ?
N5 Ir1 N4 170.91(16) . . ?
N5 Ir1 C6 92.94(18) . . ?
N5 Ir1 C10 91.60(19) . . ?
N5 Ir1 N1 97.84(17) . . ?
C6 Ir1 N1 76.34(18) . . ?
C10 Ir1 C6 172.0(2) . . ?
C10 Ir1 N1 96.54(19) . . ?
C21 Ir1 N4 96.1(2) . . ?
C21 Ir1 N5 80.3(2) . . ?
C21 Ir1 C6 99.2(2) . . ?
C21 Ir1 C10 88.0(2) . . ?
C21 Ir1 N1 175.12(19) . . ?
C16 N4 Ir1 116.2(3) . . ?
C20 N4 Ir1 125.4(4) . . ?
C20 N4 C16 118.3(5) . . ?
C27 N5 Ir1 116.1(3) . . ?
C31 N5 Ir1 124.3(4) . . ?
C31 N5 C27 119.2(5) . . ?
N5 C27 C22 113.7(5) . . ?
N5 C27 C28 121.1(5) . . ?
C28 C27 C22 125.2(5) . . ?
C6 N3 C8 112.5(5) . . ?
C6 N3 C9 126.2(6) . . ?
C9 N3 C8 121.3(5) . . ?
C6 N2 C7 111.3(5) . . ?
C1 N2 C6 119.1(4) . . ?
C1 N2 C7 129.6(5) . . ?
N3 C6 Ir1 141.9(4) . . ?
N3 C6 N2 103.8(5) . . ?
N2 C6 Ir1 114.2(3) . . ?
C11 C10 Ir1 114.3(4) . . ?
C15 C10 Ir1 128.7(4) . . ?
C15 C10 C11 117.0(5) . . ?
C22 C21 Ir1 115.0(4) . . ?
C26 C21 Ir1 128.6(4) . . ?
C26 C21 C22 116.3(5) . . ?
C8 C7 N2 107.9(5) . . ?
C1 N1 Ir1 115.7(4) . . ?
C1 N1 C5 118.5(5) . . ?
C5 N1 Ir1 125.8(4) . . ?
C21 C22 C27 114.5(5) . . ?
C23 C22 C27 123.2(5) . . ?
C23 C22 C21 122.3(5) . . ?
C31 C30 C29 118.8(6) . . ?
N2 C1 C2 123.8(5) . . ?
N1 C1 N2 114.7(5) . . ?
N1 C1 C2 121.5(5) . . ?
C1 C2 C3 117.3(6) . . ?
C12 C13 C14 119.2(6) . . ?
N4 C16 C17 119.9(5) . . ?
N4 C16 C11 114.0(5) . . ?
C17 C16 C11 126.1(5) . . ?
N5 C31 C30 122.3(6) . . ?
C7 C8 N3 104.5(5) . . ?
C26 C25 C24 120.9(5) . . ?
C13 C12 C11 119.9(6) . . ?
C18 C17 C16 121.1(6) . . ?
N4 C20 C19 123.5(6) . . ?
C22 C23 C24 119.6(6) . . ?
C2 C3 C4 121.5(6) . . ?
C27 C28 C29 119.1(6) . . ?
C20 C19 C18 118.3(6) . . ?
C30 C29 C28 119.4(6) . . ?
C4 C5 N1 124.7(7) . . ?
C25 C24 C23 119.2(6) . . ?
C13 C14 C15 121.0(6) . . ?
C10 C11 C16 115.5(5) . . ?
C10 C11 C12 121.8(5) . . ?
C12 C11 C16 122.8(5) . . ?
C5 C4 C3 116.5(7) . . ?
C25 C26 C21 121.7(6) . . ?
F4 P1 F5 90.8(2) . . ?
F4 P1 F3 89.4(2) . . ?
F4 P1 F2 179.5(3) . . ?
F5 P1 F3 179.0(3) . . ?
F6 P1 F4 90.0(3) . . ?
F6 P1 F5 90.9(2) . . ?
F6 P1 F3 90.0(2) . . ?
F6 P1 F1 178.8(3) . . ?
F6 P1 F2 89.6(3) . . ?
F1 P1 F4 90.8(3) . . ?
F1 P1 F5 90.1(2) . . ?
F1 P1 F3 89.0(2) . . ?
F1 P1 F2 89.7(3) . . ?
F2 P1 F5 89.4(2) . . ?
F2 P1 F3 90.5(2) . . ?
C14 C15 C10 121.2(6) . . ?
C17 C18 C19 118.9(6) . . ?

_olex2_exptl_crystal_mounting_method 
'Crystals were removed from the crystallisation vial and immediately coated with Paratone oil on a glass slide. Suitable single crystals were mounted in Paratone oil on a glass fibre and cooled rapidly to 173 K in a stream of cold N2 using an Oxford low temperature device. '
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1031787'
_audit_update_record             
;
2014-10-30 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;
_audit_creation_date             2014-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        3.PF6
_chemical_formula_moiety         'C35 H27 Ir N5, F6 P, C H3 O'
_chemical_formula_sum            'C36 H30 F6 Ir N5 O P'
_chemical_formula_weight         885.82
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.818(3)
_cell_length_b                   13.881(3)
_cell_length_c                   17.586(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.65(3)
_cell_angle_gamma                90
_cell_volume                     3303.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.163
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.86443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24187
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.928
_diffrn_ambient_temperature      173.2
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5849
_reflns_number_total             6505
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.910
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0244P)²+13.3026P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0728
_refine_special_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, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(O2)
3. Others
 Sof(H1AD)=Sof(H1AE)=Sof(H1AF)=Sof(O2)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(O1)=FVAR(1)
4.a Me refined with riding coordinates:
 C1A(H1AA,H1AB,H1AC), C1A(H1AD,H1AE,H1AF)
4.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C17(H17), C3(H3), C23(H23), C4(H4), C32(H32), C33(H33), C24(H24),
 C35(H35), C5(H5), C34(H34), C27(H27), C11(H11), C16(H16), C18(H18), C21(H21),
 C19(H19), C28(H28), C2(H2), C29(H29), C8(H8), C22(H22), C10(H10), C9(H9)
4.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.44077(2) 0.79176(2) 0.35143(2) 0.02071(6) Uani 1 1 d . . . . .
P1 P 0.15930(10) 0.25657(10) 0.65569(8) 0.0379(3) Uani 1 1 d . . . . .
N5 N 0.3087(3) 0.7194(3) 0.3410(2) 0.0253(8) Uani 1 1 d . . . . .
N4 N 0.5574(3) 0.8828(3) 0.3513(2) 0.0217(7) Uani 1 1 d . . . . .
N1 N 0.4764(3) 0.7574(3) 0.4743(2) 0.0255(8) Uani 1 1 d . . . . .
C14 C 0.3493(3) 0.9045(3) 0.3627(2) 0.0238(9) Uani 1 1 d . . . . .
F5 F 0.1086(3) 0.2741(3) 0.7278(2) 0.0663(11) Uani 1 1 d . . . . .
C30 C 0.3406(4) 0.7927(3) 0.1774(3) 0.0311(10) Uani 1 1 d . . . . .
H30 H 0.2914 0.7533 0.1894 0.037 Uiso 1 1 calc R . . . .
C12 C 0.6164(3) 0.5336(3) 0.3515(3) 0.0300(10) Uani 1 1 d . . . . .
C17 C 0.2032(4) 1.0407(4) 0.3793(3) 0.0352(11) Uani 1 1 d . . . . .
H17 H 0.1556 1.0861 0.3848 0.042 Uiso 1 1 calc R . . . .
C7 C 0.6186(3) 0.5490(3) 0.4295(3) 0.0292(10) Uani 1 1 d . . . . .
F2 F 0.0677(3) 0.3053(4) 0.6034(3) 0.109(2) Uani 1 1 d . . . . .
F1 F 0.1050(5) 0.1552(3) 0.6458(3) 0.1113(19) Uani 1 1 d . . . . .
C25 C 0.4168(3) 0.8242(3) 0.2375(3) 0.0245(9) Uani 1 1 d . . . . .
C3 C 0.5251(4) 0.7004(4) 0.6291(3) 0.0417(13) Uani 1 1 d . . . . .
H3 H 0.5413 0.6808 0.6807 0.050 Uiso 1 1 calc R . . . .
N2 N 0.5623(3) 0.6338(3) 0.4322(2) 0.0275(8) Uani 1 1 d . . . . .
N3 N 0.5617(3) 0.6092(3) 0.3104(2) 0.0284(8) Uani 1 1 d . . . . .
C23 C 0.2060(4) 0.5799(4) 0.3175(3) 0.0343(11) Uani 1 1 d . . . . .
H23 H 0.1998 0.5141 0.3077 0.041 Uiso 1 1 calc R . . . .
C4 C 0.4661(4) 0.7797(4) 0.6079(3) 0.0388(12) Uani 1 1 d . . . . .
H4 H 0.4419 0.8151 0.6449 0.047 Uiso 1 1 calc R . . . .
C26 C 0.4876(3) 0.8869(3) 0.2164(3) 0.0247(9) Uani 1 1 d . . . . .
C31 C 0.5624(3) 0.9223(3) 0.2807(3) 0.0254(10) Uani 1 1 d . . . . .
C20 C 0.2284(3) 0.7747(3) 0.3464(3) 0.0278(10) Uani 1 1 d . . . . .
C32 C 0.6327(4) 0.9925(3) 0.2763(3) 0.0314(11) Uani 1 1 d . . . . .
H32 H 0.6363 1.0192 0.2285 0.038 Uiso 1 1 calc R . . . .
C33 C 0.6971(4) 1.0229(4) 0.3423(3) 0.0366(12) Uani 1 1 d . . . . .
H33 H 0.7430 1.0711 0.3394 0.044 Uiso 1 1 calc R . . . .
C24 C 0.2961(4) 0.6242(3) 0.3259(3) 0.0282(10) Uani 1 1 d . . . . .
H24 H 0.3508 0.5874 0.3210 0.034 Uiso 1 1 calc R . . . .
C35 C 0.6218(3) 0.9113(3) 0.4149(3) 0.0286(10) Uani 1 1 d . . . . .
H35 H 0.6185 0.8833 0.4624 0.034 Uiso 1 1 calc R . . . .
C15 C 0.2493(3) 0.8780(3) 0.3595(3) 0.0271(10) Uani 1 1 d . . . . .
C5 C 0.4436(4) 0.8056(4) 0.5304(3) 0.0329(11) Uani 1 1 d . . . . .
H5 H 0.4037 0.8592 0.5163 0.039 Uiso 1 1 calc R . . . .
C34 C 0.6926(4) 0.9807(4) 0.4126(3) 0.0353(11) Uani 1 1 d . . . . .
H34 H 0.7365 0.9988 0.4576 0.042 Uiso 1 1 calc R . . . .
C27 C 0.4840(4) 0.9135(4) 0.1388(3) 0.0343(11) Uani 1 1 d . . . . .
H27 H 0.5318 0.9543 0.1261 0.041 Uiso 1 1 calc R . . . .
C11 C 0.6640(4) 0.4574(4) 0.3248(3) 0.0372(12) Uani 1 1 d . . . . .
H11 H 0.6609 0.4480 0.2720 0.045 Uiso 1 1 calc R . . . .
C16 C 0.1774(4) 0.9455(4) 0.3679(3) 0.0344(11) Uani 1 1 d . . . . .
H16 H 0.1125 0.9261 0.3657 0.041 Uiso 1 1 calc R . . . .
C1 C 0.5337(3) 0.6794(3) 0.4946(3) 0.0275(10) Uani 1 1 d . . . . .
C18 C 0.3002(4) 1.0692(3) 0.3826(3) 0.0301(10) Uani 1 1 d . . . . .
H18 H 0.3174 1.1338 0.3903 0.036 Uiso 1 1 calc R . . . .
C21 C 0.1357(4) 0.7315(4) 0.3384(3) 0.0392(12) Uani 1 1 d . . . . .
H21 H 0.0812 0.7687 0.3430 0.047 Uiso 1 1 calc R . . . .
C6 C 0.5273(3) 0.6699(3) 0.3574(3) 0.0250(9) Uani 1 1 d . . . . .
F4 F 0.2480(3) 0.2022(4) 0.7086(3) 0.0907(15) Uani 1 1 d . . . . .
C19 C 0.3713(3) 1.0023(3) 0.3744(3) 0.0270(10) Uani 1 1 d . . . . .
H19 H 0.4359 1.0229 0.3767 0.032 Uiso 1 1 calc R . . . .
C28 C 0.4088(4) 0.8783(4) 0.0813(3) 0.0400(12) Uani 1 1 d . . . . .
H28 H 0.4065 0.8946 0.0296 0.048 Uiso 1 1 calc R . . . .
C2 C 0.5604(4) 0.6497(4) 0.5714(3) 0.0382(12) Uani 1 1 d . . . . .
H2 H 0.6013 0.5965 0.5844 0.046 Uiso 1 1 calc R . . . .
C13 C 0.5502(4) 0.6219(4) 0.2275(3) 0.0368(12) Uani 1 1 d . . . . .
H13A H 0.6095 0.6491 0.2162 0.055 Uiso 1 1 calc GR . . . .
H13B H 0.4957 0.6645 0.2092 0.055 Uiso 1 1 calc GR . . . .
H13C H 0.5376 0.5607 0.2021 0.055 Uiso 1 1 calc GR . . . .
C29 C 0.3366(4) 0.8187(4) 0.1007(3) 0.0364(12) Uani 1 1 d . . . . .
H29 H 0.2854 0.7961 0.0621 0.044 Uiso 1 1 calc R . . . .
C8 C 0.6721(4) 0.4875(4) 0.4851(3) 0.0423(13) Uani 1 1 d . . . . .
H8 H 0.6752 0.4973 0.5378 0.051 Uiso 1 1 calc R . . . .
C22 C 0.1245(4) 0.6344(4) 0.3238(3) 0.0393(12) Uani 1 1 d . . . . .
H22 H 0.0626 0.6058 0.3183 0.047 Uiso 1 1 calc R . . . .
C10 C 0.7165(4) 0.3954(4) 0.3798(4) 0.0471(14) Uani 1 1 d . . . . .
H10 H 0.7494 0.3430 0.3638 0.057 Uiso 1 1 calc R . . . .
F3 F 0.2087(4) 0.2394(4) 0.5835(3) 0.1004(18) Uani 1 1 d . . . . .
F6 F 0.2129(4) 0.3544(3) 0.6699(4) 0.135(3) Uani 1 1 d . . . . .
C9 C 0.7207(5) 0.4105(4) 0.4582(4) 0.0511(15) Uani 1 1 d . . . . .
H9 H 0.7569 0.3682 0.4939 0.061 Uiso 1 1 calc R . . . .
C1A C 0.5063(15) 0.6234(16) 0.0284(8) 0.203(9) Uani 1 1 d . . . . .
H1AA H 0.4920 0.6046 0.0775 0.304 Uiso 0.545(14) 1 calc R . P A 1
H1AB H 0.5183 0.5670 0.0001 0.304 Uiso 0.545(14) 1 calc R . P A 1
H1AC H 0.4510 0.6581 -0.0009 0.304 Uiso 0.545(14) 1 calc R . P A 1
H1AD H 0.4994 0.6632 0.0716 0.304 Uiso 0.455(14) 1 calc R . P A 2
H1AE H 0.4426 0.6138 -0.0045 0.304 Uiso 0.455(14) 1 calc R . P A 2
H1AF H 0.5493 0.6544 -0.0006 0.304 Uiso 0.455(14) 1 calc R . P A 2
O1 O 0.5924(17) 0.684(2) 0.0411(10) 0.193(8) Uani 0.545(14) 1 d . . P A 1
O2 O 0.5483(17) 0.530(2) 0.0570(12) 0.193(8) Uani 0.455(14) 1 d . . P A 2


_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 N5 2.058(4) . ?
Ir1 N4 2.049(3) . ?
Ir1 N1 2.170(4) . ?
Ir1 C14 2.046(4) . ?
Ir1 C25 2.015(4) . ?
Ir1 C6 2.061(4) . ?
P1 F5 1.587(4) . ?
P1 F2 1.560(4) . ?
P1 F1 1.588(5) . ?
P1 F4 1.574(4) . ?
P1 F3 1.576(4) . ?
P1 F6 1.543(4) . ?
N5 C20 1.368(6) . ?
N5 C24 1.353(6) . ?
N4 C31 1.372(6) . ?
N4 C35 1.340(6) . ?
N1 C5 1.344(6) . ?
N1 C1 1.345(6) . ?
C14 C15 1.420(6) . ?
C14 C19 1.397(6) . ?
C30 C25 1.401(7) . ?
C30 C29 1.387(7) . ?
C12 C7 1.383(7) . ?
C12 N3 1.404(6) . ?
C12 C11 1.376(7) . ?
C17 C16 1.373(7) . ?
C17 C18 1.387(7) . ?
C7 N2 1.416(6) . ?
C7 C8 1.393(7) . ?
C25 C26 1.414(6) . ?
C3 C4 1.375(8) . ?
C3 C2 1.401(8) . ?
N2 C1 1.391(6) . ?
N2 C6 1.400(6) . ?
N3 C6 1.334(6) . ?
N3 C13 1.445(6) . ?
C23 C24 1.370(7) . ?
C23 C22 1.380(7) . ?
C4 C5 1.383(7) . ?
C26 C31 1.455(7) . ?
C26 C27 1.405(6) . ?
C31 C32 1.388(6) . ?
C20 C15 1.472(6) . ?
C20 C21 1.395(7) . ?
C32 C33 1.378(7) . ?
C33 C34 1.381(7) . ?
C35 C34 1.379(7) . ?
C15 C16 1.394(7) . ?
C27 C28 1.385(7) . ?
C11 C10 1.386(8) . ?
C1 C2 1.389(7) . ?
C18 C19 1.382(6) . ?
C21 C22 1.376(7) . ?
C28 C29 1.391(8) . ?
C8 C9 1.395(8) . ?
C10 C9 1.384(8) . ?
C1A O1 1.44(3) . ?
C1A O2 1.47(3) . ?

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
N5 Ir1 N1 90.00(14) . . ?
N5 Ir1 C6 95.66(16) . . ?
N4 Ir1 N5 169.90(15) . . ?
N4 Ir1 N1 96.67(14) . . ?
N4 Ir1 C6 93.32(16) . . ?
C14 Ir1 N5 80.10(16) . . ?
C14 Ir1 N4 91.71(16) . . ?
C14 Ir1 N1 95.29(16) . . ?
C14 Ir1 C6 170.29(17) . . ?
C25 Ir1 N5 93.20(17) . . ?
C25 Ir1 N4 80.37(17) . . ?
C25 Ir1 N1 176.42(16) . . ?
C25 Ir1 C14 86.85(17) . . ?
C25 Ir1 C6 102.18(17) . . ?
C6 Ir1 N1 75.89(16) . . ?
F5 P1 F1 87.0(3) . . ?
F2 P1 F5 88.2(2) . . ?
F2 P1 F1 90.6(3) . . ?
F2 P1 F4 176.7(3) . . ?
F2 P1 F3 91.3(3) . . ?
F4 P1 F5 91.1(2) . . ?
F4 P1 F1 86.2(3) . . ?
F4 P1 F3 89.5(2) . . ?
F3 P1 F5 179.4(3) . . ?
F3 P1 F1 92.9(3) . . ?
F6 P1 F5 90.6(3) . . ?
F6 P1 F2 91.1(4) . . ?
F6 P1 F1 177.0(4) . . ?
F6 P1 F4 92.0(4) . . ?
F6 P1 F3 89.5(3) . . ?
C20 N5 Ir1 115.9(3) . . ?
C24 N5 Ir1 124.8(3) . . ?
C24 N5 C20 119.2(4) . . ?
C31 N4 Ir1 115.5(3) . . ?
C35 N4 Ir1 124.8(3) . . ?
C35 N4 C31 119.4(4) . . ?
C5 N1 Ir1 125.4(3) . . ?
C5 N1 C1 118.2(4) . . ?
C1 N1 Ir1 116.4(3) . . ?
C15 C14 Ir1 114.4(3) . . ?
C19 C14 Ir1 129.6(3) . . ?
C19 C14 C15 116.0(4) . . ?
C29 C30 C25 121.9(5) . . ?
C7 C12 N3 107.2(4) . . ?
C11 C12 C7 122.7(5) . . ?
C11 C12 N3 130.0(5) . . ?
C16 C17 C18 120.1(5) . . ?
C12 C7 N2 105.1(4) . . ?
C12 C7 C8 120.2(5) . . ?
C8 C7 N2 134.7(5) . . ?
C30 C25 Ir1 128.9(4) . . ?
C30 C25 C26 116.6(4) . . ?
C26 C25 Ir1 114.5(3) . . ?
C4 C3 C2 118.6(5) . . ?
C1 N2 C7 130.5(4) . . ?
C1 N2 C6 118.6(4) . . ?
C6 N2 C7 110.7(4) . . ?
C12 N3 C13 123.3(4) . . ?
C6 N3 C12 112.1(4) . . ?
C6 N3 C13 124.5(4) . . ?
C24 C23 C22 119.0(5) . . ?
C3 C4 C5 118.6(5) . . ?
C25 C26 C31 115.1(4) . . ?
C27 C26 C25 121.7(4) . . ?
C27 C26 C31 123.1(4) . . ?
N4 C31 C26 114.3(4) . . ?
N4 C31 C32 119.6(4) . . ?
C32 C31 C26 126.1(4) . . ?
N5 C20 C15 114.9(4) . . ?
N5 C20 C21 119.6(4) . . ?
C21 C20 C15 125.5(4) . . ?
C33 C32 C31 120.6(5) . . ?
C32 C33 C34 119.0(4) . . ?
N5 C24 C23 122.5(5) . . ?
N4 C35 C34 122.5(4) . . ?
C14 C15 C20 114.6(4) . . ?
C16 C15 C14 122.0(4) . . ?
C16 C15 C20 123.3(4) . . ?
N1 C5 C4 123.5(5) . . ?
C35 C34 C33 118.9(5) . . ?
C28 C27 C26 119.4(5) . . ?
C12 C11 C10 117.4(5) . . ?
C17 C16 C15 119.5(5) . . ?
N1 C1 N2 113.8(4) . . ?
N1 C1 C2 121.5(4) . . ?
C2 C1 N2 124.7(4) . . ?
C19 C18 C17 120.3(4) . . ?
C22 C21 C20 120.4(5) . . ?
N2 C6 Ir1 115.4(3) . . ?
N3 C6 Ir1 139.8(4) . . ?
N3 C6 N2 104.8(4) . . ?
C18 C19 C14 122.1(4) . . ?
C27 C28 C29 120.0(5) . . ?
C1 C2 C3 119.5(5) . . ?
C30 C29 C28 120.2(5) . . ?
C7 C8 C9 117.1(5) . . ?
C21 C22 C23 119.3(5) . . ?
C9 C10 C11 120.7(5) . . ?
C10 C9 C8 121.9(5) . . ?

_olex2_exptl_crystal_mounting_method 
'Crystals were removed from the crystallisation vial and immediately coated with Paratone oil on a glass slide. Suitable single crystals were mounted in Paratone oil on a glass fibre and cooled rapidly to 173 K in a stream of cold N2 using an Oxford low temperature device. '
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1031788'
_audit_update_record             
;
2014-10-30 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;
_audit_creation_date             2014-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        4.PF6
_chemical_formula_moiety         'C41 H31 Ir N5, F6 P'
_chemical_formula_sum            'C41 H31 F6 Ir N5 P'
_chemical_formula_weight         930.88
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.14380(14)
_cell_length_b                   15.66023(14)
_cell_length_c                   19.33573(19)
_cell_angle_alpha                90
_cell_angle_beta                 101.3280(11)
_cell_angle_gamma                90
_cell_volume                     3605.53(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.817
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.74911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61518
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.469
_diffrn_ambient_temperature      173.2
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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                6508
_reflns_number_total             7102
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         7102
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0188
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0167P)²+3.6043P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0438
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C15A-C16A = C16A-C17A = C17A-C18A = C18A-C19A = C19A-C14 = C14-C15A
 1.39 with sigma of 0.001
 C15-C16 = C16-C17 = C17-C18 = C18-C19 = C19-C14 = C14-C15
 1.39 with sigma of 0.001
3. Restrained planarity
 C15A, C16A, C17A, C18A, C19A, C14
 with sigma of 0.1
 C15, C16, C17, C18, C19, C14
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C19) = Uanis(C19A)
Uanis(C18) = Uanis(C18A)
Uanis(C16) = Uanis(C16A)
Uanis(C15) = Uanis(C15A)
Uanis(C17) = Uanis(C17A)
5. Others
 Sof(C19A)=Sof(H19A)=Sof(C18A)=Sof(H18A)=Sof(C16A)=Sof(H16A)=Sof(C15A)=
 Sof(H15A)=Sof(C17A)=Sof(H17A)=1-FVAR(1)
 Sof(C19)=Sof(H19)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=
 Sof(C18)=Sof(H18)=FVAR(1)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_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 0.24993(2) 0.27607(2) 0.45376(2) 0.02166(4) Uani 1 1 d . . . . .
P1 P 0.41811(7) 0.80815(5) 0.27113(5) 0.04095(18) Uani 1 1 d . . . . .
C31 C 0.2001(2) 0.35681(14) 0.52233(13) 0.0256(5) Uani 1 1 d . . . . .
F3 F 0.40411(17) 0.84629(12) 0.34607(10) 0.0602(5) Uani 1 1 d . . . . .
N5 N 0.08112(18) 0.25634(14) 0.42907(11) 0.0296(5) Uani 1 1 d . . . . .
F5 F 0.43259(18) 0.77010(12) 0.19699(10) 0.0587(5) Uani 1 1 d . . . . .
C7 C 0.3342(2) 0.02480(15) 0.52102(13) 0.0236(5) Uani 1 1 d . . . . .
C30 C 0.4955(2) 0.28257(18) 0.52463(16) 0.0355(6) Uani 1 1 d . . . . .
H30 H 0.476(3) 0.238(2) 0.5503(16) 0.043 Uiso 1 1 d R . . . .
N3 N 0.27229(17) 0.13644(12) 0.57534(10) 0.0222(4) Uani 1 1 d . . . . .
N1 N 0.29764(18) 0.18646(12) 0.38092(10) 0.0247(4) Uani 1 1 d . . . . .
N4 N 0.41341(18) 0.31712(13) 0.47583(11) 0.0275(5) Uani 1 1 d . . . . .
N2 N 0.31413(17) 0.09656(12) 0.47646(10) 0.0219(4) Uani 1 1 d . . . . .
C6 C 0.2768(2) 0.16528(14) 0.51067(12) 0.0210(5) Uani 1 1 d . . . . .
F6 F 0.3291(2) 0.73672(13) 0.27693(13) 0.0731(6) Uani 1 1 d . . . . .
C20 C 0.2383(3) 0.37969(16) 0.38769(13) 0.0322(6) Uani 1 1 d . . . . .
C1 C 0.3225(2) 0.10679(15) 0.40516(12) 0.0236(5) Uani 1 1 d . . . . .
F2 F 0.3209(2) 0.86863(13) 0.23346(12) 0.0753(7) Uani 1 1 d . . . . .
C2 C 0.3525(3) 0.04300(17) 0.36346(14) 0.0355(7) Uani 1 1 d . . . . .
H2 H 0.368(3) -0.008(2) 0.3812(16) 0.043 Uiso 1 1 d R . . . .
F4 F 0.5143(2) 0.74722(17) 0.31169(12) 0.0818(8) Uani 1 1 d . . . . .
C12 C 0.3065(2) 0.05142(15) 0.58396(13) 0.0240(5) Uani 1 1 d . . . . .
C36 C 0.2674(3) 0.40984(16) 0.57171(14) 0.0308(6) Uani 1 1 d . . . . .
H36 H 0.345(3) 0.4075(18) 0.5770(15) 0.037 Uiso 1 1 d R . . . .
C21 C 0.3405(3) 0.42275(16) 0.39012(14) 0.0356(7) Uani 1 1 d . . . . .
C35 C 0.2200(3) 0.46688(17) 0.61262(15) 0.0394(7) Uani 1 1 d . . . . .
H35 H 0.264(3) 0.503(2) 0.6451(17) 0.047 Uiso 1 1 d R . . . .
C32 C 0.0837(2) 0.36295(16) 0.51690(14) 0.0325(6) Uani 1 1 d . . . . .
C13 C 0.2251(2) 0.18455(16) 0.62743(13) 0.0257(5) Uani 1 1 d . . . . .
H13A H 0.231(2) 0.2393(19) 0.6171(15) 0.031 Uiso 1 1 d R . . . .
H13B H 0.270(2) 0.1681(17) 0.6725(15) 0.031 Uiso 1 1 d R . . . .
C8 C 0.3726(2) -0.05822(16) 0.51449(15) 0.0299(6) Uani 1 1 d . . . . .
H8 H 0.394(2) -0.0778(18) 0.4754(15) 0.036 Uiso 1 1 d R . . . .
C11 C 0.3155(2) -0.00094(16) 0.64228(14) 0.0304(6) Uani 1 1 d . . . . .
H11 H 0.297(2) 0.0189(18) 0.6838(15) 0.037 Uiso 1 1 d R . . . .
C14 C 0.1025(2) 0.16810(15) 0.62384(12) 0.0321(6) Uani 1 1 d D . . . .
C5 C 0.3063(3) 0.20378(17) 0.31415(14) 0.0320(6) Uani 1 1 d . . . . .
H5 H 0.285(3) 0.2592(19) 0.2981(15) 0.038 Uiso 1 1 d R . . . .
C33 C 0.0369(3) 0.4192(2) 0.55897(17) 0.0448(8) Uani 1 1 d . . . . .
H33 H -0.043(3) 0.421(2) 0.5558(17) 0.054 Uiso 1 1 d R . . . .
C26 C 0.4375(3) 0.38618(17) 0.43810(15) 0.0360(6) Uani 1 1 d . . . . .
C37 C 0.0178(2) 0.30713(18) 0.46339(15) 0.0351(6) Uani 1 1 d . . . . .
C3 C 0.3590(3) 0.06227(19) 0.29488(15) 0.0415(7) Uani 1 1 d . . . . .
H3 H 0.380(3) 0.020(2) 0.2662(17) 0.050 Uiso 1 1 d R . . . .
C10 C 0.3538(3) -0.08289(18) 0.63541(15) 0.0373(7) Uani 1 1 d . . . . .
H10 H 0.361(3) -0.116(2) 0.6709(16) 0.045 Uiso 1 1 d R . . . .
C9 C 0.3812(3) -0.11052(17) 0.57283(15) 0.0361(6) Uani 1 1 d . . . . .
H9 H 0.407(3) -0.165(2) 0.5693(15) 0.043 Uiso 1 1 d R . . . .
C4 C 0.3355(3) 0.14346(18) 0.26974(14) 0.0373(7) Uani 1 1 d . . . . .
H4 H 0.338(3) 0.1582(19) 0.2226(16) 0.045 Uiso 1 1 d R . . . .
F1 F 0.5077(2) 0.87948(17) 0.26628(14) 0.0942(9) Uani 1 1 d . . . . .
C41 C 0.0283(3) 0.2021(2) 0.37939(17) 0.0433(7) Uani 1 1 d . . . . .
H41 H 0.081(3) 0.167(2) 0.3588(17) 0.052 Uiso 1 1 d R . . . .
C28 C 0.6276(3) 0.3832(2) 0.4994(2) 0.0561(10) Uani 1 1 d . . . . .
H28 H 0.693(3) 0.405(2) 0.5097(19) 0.067 Uiso 1 1 d R . . . .
C34 C 0.1048(3) 0.4707(2) 0.60625(17) 0.0477(8) Uani 1 1 d . . . . .
H34 H 0.072(3) 0.507(2) 0.6346(18) 0.057 Uiso 1 1 d R . . . .
C22 C 0.3456(4) 0.4980(2) 0.35063(17) 0.0496(9) Uani 1 1 d . . . . .
H22 H 0.417(3) 0.520(2) 0.3544(18) 0.060 Uiso 1 1 d R . . . .
C27 C 0.5455(3) 0.4181(2) 0.44951(19) 0.0498(8) Uani 1 1 d . . . . .
H27 H 0.562(3) 0.468(2) 0.4225(18) 0.060 Uiso 1 1 d R . . . .
C38 C -0.0986(3) 0.3040(2) 0.4454(2) 0.0503(8) Uani 1 1 d . . . . .
H38 H -0.142(3) 0.342(2) 0.4701(18) 0.060 Uiso 1 1 d R . . . .
C25 C 0.1441(3) 0.41324(19) 0.34277(15) 0.0429(7) Uani 1 1 d . . . . .
H25 H 0.073(3) 0.382(2) 0.3378(17) 0.051 Uiso 1 1 d R . . . .
C29 C 0.6035(3) 0.3144(2) 0.5383(2) 0.0491(8) Uani 1 1 d . . . . .
H29 H 0.654(3) 0.288(2) 0.5749(19) 0.059 Uiso 1 1 d R . . . .
C24 C 0.1498(4) 0.4878(2) 0.30448(18) 0.0542(9) Uani 1 1 d . . . . .
H24 H 0.080(3) 0.512(2) 0.2713(19) 0.065 Uiso 1 1 d R . . . .
C23 C 0.2490(4) 0.5298(2) 0.30952(16) 0.0542(10) Uani 1 1 d . . . . .
H23 H 0.249(3) 0.582(2) 0.2839(18) 0.065 Uiso 1 1 d R . . . .
C40 C -0.0865(3) 0.1978(3) 0.3607(2) 0.0598(10) Uani 1 1 d . . . . .
H40 H -0.115(3) 0.162(3) 0.328(2) 0.072 Uiso 1 1 d R . . . .
C19 C 0.0379(3) 0.1198(4) 0.5705(3) 0.0452(14) Uani 0.750(9) 1 d D . P A 1
H19 H 0.068(4) 0.097(3) 0.539(2) 0.054 Uiso 0.750(9) 1 d R . P A 1
C39 C -0.1508(3) 0.2497(3) 0.3934(2) 0.0615(10) Uani 1 1 d . . . . .
H39 H -0.231(4) 0.248(3) 0.380(2) 0.074 Uiso 1 1 d R . . . .
C15 C 0.0518(4) 0.2092(6) 0.6730(3) 0.0614(19) Uani 0.750(9) 1 d D . P A 1
H15 H 0.096(5) 0.237(4) 0.709(3) 0.074 Uiso 0.750(9) 1 d R . P A 1
C16 C -0.0622(4) 0.1938(6) 0.6681(4) 0.084(2) Uani 0.750(9) 1 d D . P A 1
H16 H -0.102(6) 0.220(4) 0.701(4) 0.101 Uiso 0.750(9) 1 d R . P A 1
C17 C -0.1300(5) 0.1444(5) 0.6170(4) 0.079(2) Uani 0.750(9) 1 d D . P A 1
H17 H -0.204(6) 0.142(4) 0.613(3) 0.095 Uiso 0.750(9) 1 d R . P A 1
C18 C -0.0766(3) 0.1084(4) 0.5668(4) 0.0635(18) Uani 0.750(9) 1 d D . P A 1
H18 H -0.124(5) 0.075(4) 0.529(3) 0.076 Uiso 0.750(9) 1 d R . P A 1
C19A C 0.0473(10) 0.0933(6) 0.5986(9) 0.0452(14) Uani 0.250(9) 1 d D . P A 2
H19A H 0.080(11) 0.055(9) 0.570(8) 0.054 Uiso 0.250(9) 1 d R . P A 2
C18A C -0.0643(10) 0.0809(12) 0.6035(10) 0.0635(18) Uani 0.250(9) 1 d D . P A 2
H18A H -0.101(13) 0.024(10) 0.570(8) 0.076 Uiso 0.250(9) 1 d R . P A 2
C16A C -0.0699(14) 0.2200(14) 0.6719(14) 0.084(2) Uani 0.250(9) 1 d D . P A 2
H16A H -0.100(17) 0.279(12) 0.696(10) 0.101 Uiso 0.250(9) 1 d R . P A 2
C15A C 0.0381(16) 0.2209(16) 0.6579(11) 0.0614(19) Uani 0.250(9) 1 d D . P A 2
H15A H 0.101(15) 0.278(9) 0.691(9) 0.074 Uiso 0.250(9) 1 d R . P A 2
C17A C -0.110(2) 0.1433(13) 0.6406(13) 0.079(2) Uani 0.250(9) 1 d D . P A 2
H17A H -0.198(18) 0.103(11) 0.640(9) 0.095 Uiso 0.250(9) 1 d R . P A 2


_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 C31 2.009(2) . ?
Ir1 N5 2.035(2) . ?
Ir1 N1 2.147(2) . ?
Ir1 N4 2.050(2) . ?
Ir1 C6 2.046(2) . ?
Ir1 C20 2.053(2) . ?
P1 F3 1.607(2) . ?
P1 F5 1.594(2) . ?
P1 F6 1.575(2) . ?
P1 F2 1.576(2) . ?
P1 F4 1.591(2) . ?
P1 F1 1.575(2) . ?
C31 C36 1.401(4) . ?
C31 C32 1.400(4) . ?
N5 C37 1.365(4) . ?
N5 C41 1.347(4) . ?
C7 N2 1.408(3) . ?
C7 C12 1.389(3) . ?
C7 C8 1.395(3) . ?
C30 N4 1.344(4) . ?
C30 C29 1.380(4) . ?
N3 C6 1.341(3) . ?
N3 C12 1.395(3) . ?
N3 C13 1.462(3) . ?
N1 C1 1.346(3) . ?
N1 C5 1.344(3) . ?
N4 C26 1.368(3) . ?
N2 C6 1.385(3) . ?
N2 C1 1.411(3) . ?
C20 C21 1.405(4) . ?
C20 C25 1.396(4) . ?
C1 C2 1.377(4) . ?
C2 C3 1.377(4) . ?
C12 C11 1.381(3) . ?
C36 C35 1.391(4) . ?
C21 C26 1.465(4) . ?
C21 C22 1.412(4) . ?
C35 C34 1.382(5) . ?
C32 C33 1.394(4) . ?
C32 C37 1.466(4) . ?
C13 C14 1.499(4) . ?
C8 C9 1.381(4) . ?
C11 C10 1.380(4) . ?
C14 C19 1.3903(10) . ?
C14 C15 1.3893(10) . ?
C14 C19A 1.3897(10) . ?
C14 C15A 1.3897(10) . ?
C5 C4 1.369(4) . ?
C33 C34 1.367(5) . ?
C26 C27 1.381(4) . ?
C37 C38 1.389(4) . ?
C3 C4 1.371(4) . ?
C10 C9 1.385(4) . ?
C41 C40 1.371(5) . ?
C28 C27 1.359(5) . ?
C28 C29 1.377(5) . ?
C22 C23 1.375(5) . ?
C38 C39 1.373(5) . ?
C25 C24 1.392(4) . ?
C24 C23 1.359(5) . ?
C40 C39 1.365(6) . ?
C19 C18 1.3899(10) . ?
C15 C16 1.3898(10) . ?
C16 C17 1.3897(10) . ?
C17 C18 1.3896(10) . ?
C19A C18A 1.3899(10) . ?
C18A C17A 1.3898(10) . ?
C16A C15A 1.3899(11) . ?
C16A C17A 1.3899(11) . ?

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
C31 Ir1 N5 80.24(10) . . ?
C31 Ir1 N1 177.69(9) . . ?
C31 Ir1 N4 94.01(9) . . ?
C31 Ir1 C6 102.44(9) . . ?
C31 Ir1 C20 85.43(9) . . ?
N5 Ir1 N1 97.82(8) . . ?
N5 Ir1 N4 170.41(8) . . ?
N5 Ir1 C6 92.54(9) . . ?
N5 Ir1 C20 91.79(10) . . ?
N4 Ir1 N1 88.08(8) . . ?
N4 Ir1 C20 80.04(10) . . ?
C6 Ir1 N1 76.32(8) . . ?
C6 Ir1 N4 96.22(9) . . ?
C6 Ir1 C20 171.56(10) . . ?
C20 Ir1 N1 95.90(9) . . ?
F5 P1 F3 179.71(13) . . ?
F6 P1 F3 90.23(12) . . ?
F6 P1 F5 89.83(12) . . ?
F6 P1 F2 89.85(14) . . ?
F6 P1 F4 89.25(15) . . ?
F2 P1 F3 89.49(12) . . ?
F2 P1 F5 90.79(12) . . ?
F2 P1 F4 177.90(14) . . ?
F4 P1 F3 88.62(11) . . ?
F4 P1 F5 91.10(11) . . ?
F1 P1 F3 89.24(12) . . ?
F1 P1 F5 90.69(13) . . ?
F1 P1 F6 179.34(15) . . ?
F1 P1 F2 90.55(15) . . ?
F1 P1 F4 90.34(16) . . ?
C36 C31 Ir1 127.7(2) . . ?
C32 C31 Ir1 115.09(19) . . ?
C32 C31 C36 117.1(2) . . ?
C37 N5 Ir1 115.77(18) . . ?
C41 N5 Ir1 125.4(2) . . ?
C41 N5 C37 118.6(3) . . ?
C12 C7 N2 104.7(2) . . ?
C12 C7 C8 120.1(2) . . ?
C8 C7 N2 135.2(2) . . ?
N4 C30 C29 122.3(3) . . ?
C6 N3 C12 111.55(19) . . ?
C6 N3 C13 124.2(2) . . ?
C12 N3 C13 123.9(2) . . ?
C1 N1 Ir1 116.65(15) . . ?
C5 N1 Ir1 125.50(17) . . ?
C5 N1 C1 117.8(2) . . ?
C30 N4 Ir1 125.02(18) . . ?
C30 N4 C26 119.1(2) . . ?
C26 N4 Ir1 115.89(19) . . ?
C7 N2 C1 130.7(2) . . ?
C6 N2 C7 111.17(18) . . ?
C6 N2 C1 118.14(19) . . ?
N3 C6 Ir1 139.11(17) . . ?
N3 C6 N2 105.12(19) . . ?
N2 C6 Ir1 115.74(15) . . ?
C21 C20 Ir1 114.0(2) . . ?
C25 C20 Ir1 129.2(2) . . ?
C25 C20 C21 116.8(3) . . ?
N1 C1 N2 113.0(2) . . ?
N1 C1 C2 122.4(2) . . ?
C2 C1 N2 124.6(2) . . ?
C1 C2 C3 118.5(3) . . ?
C7 C12 N3 107.4(2) . . ?
C11 C12 C7 122.9(2) . . ?
C11 C12 N3 129.7(2) . . ?
C35 C36 C31 121.2(3) . . ?
C20 C21 C26 115.4(2) . . ?
C20 C21 C22 121.0(3) . . ?
C22 C21 C26 123.6(3) . . ?
C34 C35 C36 120.1(3) . . ?
C31 C32 C37 114.5(2) . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 C37 124.0(3) . . ?
N3 C13 C14 113.57(19) . . ?
C9 C8 C7 116.8(2) . . ?
C10 C11 C12 116.6(3) . . ?
C19 C14 C13 122.6(2) . . ?
C15 C14 C13 117.3(3) . . ?
C15 C14 C19 119.9(4) . . ?
C19A C14 C13 124.6(6) . . ?
C15A C14 C13 121.5(11) . . ?
C15A C14 C19A 113.0(13) . . ?
N1 C5 C4 122.8(2) . . ?
C34 C33 C32 120.1(3) . . ?
N4 C26 C21 114.7(2) . . ?
N4 C26 C27 119.8(3) . . ?
C27 C26 C21 125.4(3) . . ?
N5 C37 C32 114.2(2) . . ?
N5 C37 C38 120.0(3) . . ?
C38 C37 C32 125.8(3) . . ?
C4 C3 C2 119.8(3) . . ?
C11 C10 C9 121.2(3) . . ?
C8 C9 C10 122.4(3) . . ?
C5 C4 C3 118.6(3) . . ?
N5 C41 C40 122.4(3) . . ?
C27 C28 C29 119.8(3) . . ?
C33 C34 C35 120.1(3) . . ?
C23 C22 C21 119.5(3) . . ?
C28 C27 C26 120.6(3) . . ?
C39 C38 C37 120.4(3) . . ?
C24 C25 C20 121.8(3) . . ?
C28 C29 C30 118.3(3) . . ?
C23 C24 C25 120.3(4) . . ?
C24 C23 C22 120.7(3) . . ?
C39 C40 C41 119.5(3) . . ?
C18 C19 C14 121.5(4) . . ?
C40 C39 C38 119.0(3) . . ?
C14 C15 C16 116.2(5) . . ?
C15 C16 C17 126.1(6) . . ?
C18 C17 C16 115.5(6) . . ?
C17 C18 C19 120.7(5) . . ?
C14 C19A C18A 120.2(11) . . ?
C17A C18A C19A 115.5(17) . . ?
C15A C16A C17A 101(2) . . ?
C14 C15A C16A 137(2) . . ?
C18A C17A C16A 134(2) . . ?

_olex2_exptl_crystal_mounting_method 
'Crystals were removed from the crystallisation vial and immediately coated with Paratone oil on a glass slide. Suitable single crystals were mounted in Paratone oil on a glass fibre and cooled rapidly to 173 K in a stream of cold N2 using an Oxford low temperature device. '
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
