# 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. 
# 
#######################################################################

data_new
_database_code_depnum_ccdc_archive 'CCDC 1404257'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Ir(dph-oxd)2(pzpy)]PF6'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H31 F6 Ir N9 O3 P'
_chemical_formula_weight         986.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   17.0182(19)
_cell_length_b                   10.5013(11)
_cell_length_c                   22.983(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.080(5)
_cell_angle_gamma                90.00
_cell_volume                     3926.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9317
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      26.63

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_absorpt_coefficient_mu    3.519
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruke ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            24041
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         26.84
_reflns_number_total             8316
_reflns_number_gt                6340
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Wingx
_computing_publication_material  Wingx

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0604P)²+2.8517P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8316
_refine_ls_number_parameters     524
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.741585(11) 0.276175(19) 0.496533(7) 0.04271(9) Uani 1 1 d . . .
C35 C 0.6663(3) 0.4233(5) 0.4596(2) 0.0470(11) Uani 1 1 d . A .
N2 N 0.7649(2) 0.2927(4) 0.41512(18) 0.0438(9) Uani 1 1 d . A .
N5 N 0.7190(2) 0.2909(4) 0.57806(17) 0.0423(9) Uani 1 1 d . A .
C36 C 0.8266(3) 0.4088(4) 0.5380(2) 0.0432(11) Uani 1 1 d . A .
N7 N 0.8199(3) 0.2381(4) 0.38782(19) 0.0494(10) Uani 1 1 d . . .
N8 N 0.6625(3) 0.2388(4) 0.60431(19) 0.0476(10) Uani 1 1 d . . .
O1 O 0.74171(19) 0.3805(3) 0.66641(14) 0.0477(8) Uani 1 1 d . . .
O2 O 0.75118(19) 0.3954(3) 0.33064(14) 0.0495(8) Uani 1 1 d . . .
O3 O 0.9182(5) -0.1275(9) 0.3789(4) 0.190(3) Uiso 1 1 d . . .
C1 C 0.6112(3) 0.4913(6) 0.4833(3) 0.0589(14) Uani 1 1 d . . .
H1 H 0.6074 0.4716 0.5218 0.071 Uiso 1 1 calc R A .
C2 C 0.5625(3) 0.5876(6) 0.4496(3) 0.0694(17) Uani 1 1 d . A .
H2 H 0.5256 0.6302 0.4655 0.083 Uiso 1 1 calc R . .
C3 C 0.5681(3) 0.6213(6) 0.3925(3) 0.0722(17) Uani 1 1 d . . .
H3 H 0.5351 0.6862 0.3708 0.087 Uiso 1 1 calc R A .
C4 C 0.6220(3) 0.5592(5) 0.3678(3) 0.0600(14) Uani 1 1 d . A .
H4 H 0.6267 0.5826 0.3299 0.072 Uiso 1 1 calc R . .
C5 C 0.6690(3) 0.4610(5) 0.4008(2) 0.0476(11) Uani 1 1 d . . .
C6 C 0.7262(3) 0.3846(5) 0.3809(2) 0.0450(11) Uani 1 1 d . A .
C7 C 0.8089(3) 0.3017(5) 0.3376(2) 0.0453(11) Uani 1 1 d . A .
C8 C 0.8528(3) 0.2898(5) 0.2921(2) 0.0508(13) Uani 1 1 d . . .
C9 C 0.8406(4) 0.3809(6) 0.2469(2) 0.0640(15) Uani 1 1 d . A .
H9 H 0.8032 0.4466 0.2444 0.077 Uiso 1 1 calc R . .
C10 C 0.8858(4) 0.3726(7) 0.2046(3) 0.082(2) Uani 1 1 d . . .
H10 H 0.8780 0.4327 0.1737 0.099 Uiso 1 1 calc R A .
C11 C 0.9408(5) 0.2763(9) 0.2091(4) 0.094(3) Uani 1 1 d . A .
H11 H 0.9713 0.2720 0.1815 0.112 Uiso 1 1 calc R . .
C12 C 0.9520(4) 0.1852(9) 0.2539(3) 0.088(2) Uani 1 1 d . . .
H12 H 0.9898 0.1199 0.2564 0.106 Uiso 1 1 calc R A .
C13 C 0.9067(3) 0.1907(7) 0.2955(3) 0.0678(17) Uani 1 1 d . A .
H13 H 0.9129 0.1282 0.3251 0.081 Uiso 1 1 calc R . .
C14 C 0.8852(3) 0.4685(6) 0.5156(3) 0.0628(15) Uani 1 1 d . . .
H14 H 0.8880 0.4490 0.4768 0.075 Uiso 1 1 calc R A .
C15 C 0.9396(4) 0.5570(7) 0.5512(4) 0.085(2) Uani 1 1 d . A .
H15 H 0.9783 0.5963 0.5358 0.102 Uiso 1 1 calc R . .
C16 C 0.9366(4) 0.5873(7) 0.6095(3) 0.0796(19) Uani 1 1 d . . .
H16 H 0.9738 0.6455 0.6330 0.095 Uiso 1 1 calc R A .
C17 C 0.8788(3) 0.5313(5) 0.6324(3) 0.0625(15) Uani 1 1 d . A .
H17 H 0.8757 0.5528 0.6709 0.075 Uiso 1 1 calc R . .
C18 C 0.8256(3) 0.4427(5) 0.5974(2) 0.0463(11) Uani 1 1 d . . .
C19 C 0.7643(3) 0.3743(5) 0.6149(2) 0.0450(11) Uani 1 1 d . A .
C20 C 0.6783(3) 0.2936(5) 0.6569(2) 0.0440(11) Uani 1 1 d . A .
C21 C 0.6367(3) 0.2764(5) 0.7036(2) 0.0474(12) Uani 1 1 d . . .
C22 C 0.6401(3) 0.3706(6) 0.7460(2) 0.0628(15) Uani 1 1 d . A .
H22 H 0.6715 0.4434 0.7465 0.075 Uiso 1 1 calc R . .
C23 C 0.5963(4) 0.3557(7) 0.7880(3) 0.0793(19) Uani 1 1 d . . .
H23 H 0.5983 0.4187 0.8168 0.095 Uiso 1 1 calc R A .
C24 C 0.5500(5) 0.2484(9) 0.7868(3) 0.085(2) Uani 1 1 d . A .
H24 H 0.5194 0.2398 0.8141 0.102 Uiso 1 1 calc R . .
C25 C 0.5489(4) 0.1533(8) 0.7453(3) 0.0768(19) Uani 1 1 d . . .
H25 H 0.5178 0.0803 0.7450 0.092 Uiso 1 1 calc R A .
C26 C 0.5936(3) 0.1652(6) 0.7038(2) 0.0600(14) Uani 1 1 d . A .
H26 H 0.5945 0.0996 0.6768 0.072 Uiso 1 1 calc R . .
C40 C 0.8517(7) -0.3124(10) 0.3608(5) 0.145(4) Uiso 1 1 d D . .
H40A H 0.9073 -0.3402 0.3671 0.217 Uiso 1 1 calc R . .
H40B H 0.8186 -0.3390 0.3212 0.217 Uiso 1 1 calc R . .
H40C H 0.8305 -0.3492 0.3914 0.217 Uiso 1 1 calc R . .
C41 C 0.7779(6) -0.1192(11) 0.3583(5) 0.144(4) Uiso 1 1 d . . .
H41A H 0.7356 -0.1503 0.3236 0.216 Uiso 1 1 calc R . .
H41B H 0.7874 -0.0305 0.3526 0.216 Uiso 1 1 calc R . .
H41C H 0.7608 -0.1296 0.3942 0.216 Uiso 1 1 calc R . .
C42 C 0.8500(6) -0.1874(9) 0.3645(4) 0.101(3) Uiso 1 1 d D . .
P1 P 0.68947(16) 0.7763(2) 0.66393(11) 0.0941(6) Uani 1 1 d . . .
N3 N 0.6544(2) 0.1265(3) 0.46764(15) 0.027(3) Uani 0.538(9) 1 d PG A 1
C30 C 0.6876(2) 0.0091(3) 0.49001(13) 0.035(4) Uani 0.538(9) 1 d PG A 1
C31 C 0.6370(3) -0.0973(3) 0.4830(2) 0.091(5) Uani 0.538(9) 1 d PG A 1
H31 H 0.6592 -0.1758 0.4980 0.109 Uiso 0.538(9) 1 calc PR A 1
C32 C 0.5533(3) -0.0862(4) 0.4537(2) 0.073(4) Uani 0.538(9) 1 d PG A 1
H32 H 0.5195 -0.1574 0.4490 0.087 Uiso 0.538(9) 1 calc PR A 1
C33 C 0.5202(2) 0.0312(5) 0.4313(2) 0.068(4) Uani 0.538(9) 1 d PG A 1
H33 H 0.4642 0.0386 0.4117 0.082 Uiso 0.538(9) 1 calc PR A 1
C34 C 0.5707(2) 0.1375(4) 0.43830(19) 0.071(6) Uani 0.538(9) 1 d PG A 1
H34 H 0.5486 0.2161 0.4233 0.085 Uiso 0.538(9) 1 calc PR A 1
N4 N 0.7655(2) -0.0054(4) 0.5100(2) 0.051(3) Uani 0.538(9) 1 d PG A 1
N9 N 0.8110(2) 0.1098(5) 0.5228(3) 0.044(4) Uani 0.538(9) 1 d PG A 1
C27 C 0.8945(2) 0.0783(7) 0.5519(3) 0.061(4) Uani 0.538(9) 1 d PG A 1
H27 H 0.9376 0.1357 0.5653 0.073 Uiso 0.538(9) 1 calc PR A 1
C28 C 0.9005(3) -0.0564(7) 0.5571(4) 0.088(5) Uani 0.538(9) 1 d PGU A 1
H28 H 0.9483 -0.1026 0.5744 0.105 Uiso 0.538(9) 1 calc PR A 1
C29 C 0.8207(3) -0.1081(5) 0.5312(3) 0.123(8) Uani 0.538(9) 1 d PGU A 1
H29 H 0.8071 -0.1941 0.5286 0.147 Uiso 0.538(9) 1 calc PR A 1
F1 F 0.7117(5) 0.7183(8) 0.6072(4) 0.108(3) Uiso 0.60 1 d P B 1
F2 F 0.6565(7) 0.8363(11) 0.7127(5) 0.172(4) Uiso 0.60 1 d P B 1
F6 F 0.7865(7) 0.8199(13) 0.6845(5) 0.174(4) Uiso 0.60 1 d P B 1
F5 F 0.7200(7) 0.6556(10) 0.7010(4) 0.145(3) Uiso 0.60 1 d P B 1
F4 F 0.6020(9) 0.7367(13) 0.6360(6) 0.179(5) Uiso 0.60 1 d P B 1
F3 F 0.6741(8) 0.8987(12) 0.6240(5) 0.173(5) Uiso 0.60 1 d P B 1
N4' N 0.6935(2) 0.0039(3) 0.48964(14) 0.120(10) Uani 0.462(9) 1 d PG A 2
N9' N 0.6617(2) 0.1271(3) 0.47082(15) 0.118(10) Uani 0.462(9) 1 d PG A 2
C27' C 0.5753(2) 0.1163(4) 0.44481(17) 0.051(6) Uani 0.462(9) 1 d PG A 2
H27' H 0.5393 0.1826 0.4288 0.061 Uiso 0.462(9) 1 calc PR A 2
C28' C 0.5537(2) -0.0137(4) 0.44757(18) 0.091(6) Uani 0.462(9) 1 d PG A 2
H28' H 0.5009 -0.0474 0.4337 0.110 Uiso 0.462(9) 1 calc PR A 2
C29' C 0.6267(3) -0.0831(3) 0.47527(19) 0.091(6) Uani 0.462(9) 1 d PG A 2
H29' H 0.6301 -0.1703 0.4827 0.110 Uiso 0.462(9) 1 calc PR A 2
N3' N 0.8175(6) 0.1159(8) 0.5262(6) 0.076(8) Uani 0.462(9) 1 d PG A 2
C30' C 0.9028(6) 0.1111(10) 0.5423(6) 0.091(7) Uani 0.462(9) 1 d PG A 2
H30' H 0.9329 0.1858 0.5447 0.109 Uiso 0.462(9) 1 calc PR A 2
C31' C 0.9430(5) -0.0054(12) 0.5549(6) 0.127(9) Uani 0.462(9) 1 d PG A 2
H31' H 1.0001 -0.0086 0.5657 0.152 Uiso 0.462(9) 1 calc PR A 2
C32' C 0.8980(7) -0.1170(9) 0.5513(5) 0.127(9) Uani 0.462(9) 1 d PG A 2
H32' H 0.9249 -0.1949 0.5597 0.152 Uiso 0.462(9) 1 calc PR A 2
C33' C 0.8127(7) -0.1122(8) 0.5351(5) 0.059(4) Uani 0.462(9) 1 d PG A 2
H33' H 0.7825 -0.1869 0.5327 0.071 Uiso 0.462(9) 1 calc PR A 2
C34' C 0.7724(5) 0.0043(10) 0.5225(5) 0.059(4) Uani 0.462(9) 1 d PG A 2
F1' F 0.6020(11) 0.831(2) 0.6343(8) 0.173(7) Uiso 0.40 1 d P B 2
F3' F 0.6479(11) 0.6628(16) 0.6920(8) 0.170(6) Uiso 0.40 1 d P B 2
F2' F 0.7201(10) 0.9062(16) 0.6455(7) 0.134(5) Uiso 0.40 1 d P B 2
F6' F 0.7061(8) 0.8620(12) 0.7267(5) 0.111(4) Uiso 0.40 1 d P B 2
F5' F 0.6931(16) 0.664(3) 0.6240(13) 0.250(12) Uiso 0.40 1 d P B 2
F4' F 0.7744(15) 0.729(2) 0.7084(10) 0.214(9) Uiso 0.40 1 d P B 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.026(4) . ?
Ir1 C35 2.027(5) . ?
Ir1 N2 2.031(4) . ?
Ir1 C36 2.033(5) . ?
Ir1 N9' 2.043(3) . ?
Ir1 N9 2.096(5) . ?
Ir1 N3' 2.109(8) . ?
Ir1 N3 2.129(3) . ?
C35 C1 1.409(7) . ?
C35 C5 1.421(7) . ?
N2 C6 1.296(6) . ?
N2 N7 1.393(6) . ?
N5 C19 1.302(6) . ?
N5 N8 1.389(5) . ?
C36 C14 1.398(7) . ?
C36 C18 1.416(6) . ?
N7 C7 1.297(6) . ?
N8 C20 1.293(6) . ?
O1 C19 1.348(5) . ?
O1 C20 1.380(6) . ?
O2 C6 1.348(5) . ?
O2 C7 1.366(6) . ?
O3 C42 1.275(10) . ?
C1 C2 1.390(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.389(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.436(7) . ?
C7 C8 1.461(7) . ?
C8 C13 1.373(8) . ?
C8 C9 1.382(8) . ?
C9 C10 1.407(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.362(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.394(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.419(6) . ?
C20 C21 1.460(7) . ?
C21 C22 1.377(7) . ?
C21 C26 1.380(8) . ?
C22 C23 1.392(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C40 C42 1.317(13) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.392(12) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
P1 F4 1.496(14) . ?
P1 F5' 1.50(3) . ?
P1 F2 1.529(11) . ?
P1 F5 1.530(10) . ?
P1 F1' 1.555(18) . ?
P1 F3 1.556(13) . ?
P1 F2' 1.562(16) . ?
P1 F1 1.582(9) . ?
P1 F4' 1.59(2) . ?
P1 F3' 1.614(16) . ?
P1 F6 1.644(11) . ?
P1 F6' 1.654(12) . ?
N3 C30 1.3900 . ?
N3 C34 1.3900 . ?
C30 N4 1.2781 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
N4 N9 1.4200 . ?
N4 C29 1.4200 . ?
N9 C27 1.4200 . ?
C27 C28 1.4200 . ?
C27 H27 0.9300 . ?
C28 C29 1.4200 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
N4' C34' 1.334(10) . ?
N4' N9' 1.4200 . ?
N4' C29' 1.4200 . ?
N9' C27' 1.4200 . ?
C27' C28' 1.4200 . ?
C27' H27' 0.9300 . ?
C28' C29' 1.4200 . ?
C28' H28' 0.9300 . ?
C29' H29' 0.9300 . ?
N3' C30' 1.3900 . ?
N3' C34' 1.3900 . ?
C30' C31' 1.3900 . ?
C30' H30' 0.9300 . ?
C31' C32' 1.3900 . ?
C31' H31' 0.9300 . ?
C32' C33' 1.3900 . ?
C32' H32' 0.9300 . ?
C33' C34' 1.3900 . ?
C33' H33' 0.9300 . ?

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 C35 93.50(18) . . ?
N5 Ir1 N2 170.71(17) . . ?
C35 Ir1 N2 79.61(18) . . ?
N5 Ir1 C36 79.40(17) . . ?
C35 Ir1 C36 87.1(2) . . ?
N2 Ir1 C36 93.92(17) . . ?
N5 Ir1 N9' 92.04(14) . . ?
C35 Ir1 N9' 100.23(17) . . ?
N2 Ir1 N9' 95.31(14) . . ?
C36 Ir1 N9' 169.10(16) . . ?
N5 Ir1 N9 92.4(2) . . ?
C35 Ir1 N9 171.56(19) . . ?
N2 Ir1 N9 95.2(2) . . ?
C36 Ir1 N9 99.93(16) . . ?
N9' Ir1 N9 73.48(12) . . ?
N5 Ir1 N3' 91.5(3) . . ?
C35 Ir1 N3' 174.3(4) . . ?
N2 Ir1 N3' 95.7(3) . . ?
C36 Ir1 N3' 96.4(4) . . ?
N9' Ir1 N3' 76.9(3) . . ?
N9 Ir1 N3' 3.5(4) . . ?
N5 Ir1 N3 92.35(14) . . ?
C35 Ir1 N3 97.77(16) . . ?
N2 Ir1 N3 94.75(14) . . ?
C36 Ir1 N3 170.69(16) . . ?
N9' Ir1 N3 2.5 . . ?
N9 Ir1 N3 75.91(12) . . ?
N3' Ir1 N3 79.4(3) . . ?
C1 C35 C5 115.9(5) . . ?
C1 C35 Ir1 129.4(4) . . ?
C5 C35 Ir1 114.7(3) . . ?
C6 N2 N7 108.8(4) . . ?
C6 N2 Ir1 114.8(3) . . ?
N7 N2 Ir1 135.9(3) . . ?
C19 N5 N8 109.6(4) . . ?
C19 N5 Ir1 114.6(3) . . ?
N8 N5 Ir1 135.6(3) . . ?
C14 C36 C18 117.0(4) . . ?
C14 C36 Ir1 128.4(4) . . ?
C18 C36 Ir1 114.6(3) . . ?
C7 N7 N2 104.3(4) . . ?
C20 N8 N5 104.4(4) . . ?
C19 O1 C20 103.9(4) . . ?
C6 O2 C7 103.6(4) . . ?
C2 C1 C35 120.6(5) . . ?
C2 C1 H1 119.7 . . ?
C35 C1 H1 119.7 . . ?
C3 C2 C1 121.1(5) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 118.3(5) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C35 123.5(5) . . ?
C4 C5 C6 125.3(5) . . ?
C35 C5 C6 111.2(4) . . ?
N2 C6 O2 110.5(4) . . ?
N2 C6 C5 119.6(4) . . ?
O2 C6 C5 129.8(4) . . ?
N7 C7 O2 112.8(4) . . ?
N7 C7 C8 128.5(5) . . ?
O2 C7 C8 118.6(4) . . ?
C13 C8 C9 121.2(5) . . ?
C13 C8 C7 119.9(5) . . ?
C9 C8 C7 118.9(5) . . ?
C8 C9 C10 118.9(6) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 119.8(7) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.9(7) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 120.0(7) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 119.1(7) . . ?
C8 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C36 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C36 C14 H14 119.8 . . ?
C16 C15 C14 120.7(6) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.2(5) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.0(5) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C36 122.7(5) . . ?
C17 C18 C19 125.9(5) . . ?
C36 C18 C19 111.4(4) . . ?
N5 C19 O1 109.7(4) . . ?
N5 C19 C18 119.9(4) . . ?
O1 C19 C18 130.4(4) . . ?
N8 C20 O1 112.4(4) . . ?
N8 C20 C21 128.2(5) . . ?
O1 C20 C21 119.4(4) . . ?
C22 C21 C26 121.1(5) . . ?
C22 C21 C20 120.1(5) . . ?
C26 C21 C20 118.7(5) . . ?
C21 C22 C23 119.4(6) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 120.1(7) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0(6) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.7(7) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 118.6(6) . . ?
C21 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C42 C40 H40A 109.5 . . ?
C42 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C42 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C42 C40 118.2(9) . . ?
O3 C42 C41 118.7(10) . . ?
C40 C42 C41 122.8(9) . . ?
F4 P1 F5' 74.7(11) . . ?
F4 P1 F2 84.0(7) . . ?
F5' P1 F2 149.2(12) . . ?
F4 P1 F5 98.1(7) . . ?
F5' P1 F5 67.9(10) . . ?
F2 P1 F5 94.1(6) . . ?
F4 P1 F1' 38.0(8) . . ?
F5' P1 F1' 103.3(13) . . ?
F2 P1 F1' 69.9(7) . . ?
F5 P1 F1' 132.6(9) . . ?
F4 P1 F3 90.1(7) . . ?
F5' P1 F3 108.5(12) . . ?
F2 P1 F3 93.3(6) . . ?
F5 P1 F3 169.5(7) . . ?
F1' P1 F3 57.4(8) . . ?
F4 P1 F2' 119.7(8) . . ?
F5' P1 F2' 116.2(12) . . ?
F2 P1 F2' 93.5(7) . . ?
F5 P1 F2' 142.0(8) . . ?
F1' P1 F2' 84.8(10) . . ?
F3 P1 F2' 29.6(6) . . ?
F4 P1 F1 89.3(6) . . ?
F5' P1 F1 30.0(10) . . ?
F2 P1 F1 172.2(6) . . ?
F5 P1 F1 90.9(5) . . ?
F1' P1 F1 102.3(8) . . ?
F3 P1 F1 82.6(5) . . ?
F2' P1 F1 86.2(7) . . ?
F4 P1 F4' 142.4(11) . . ?
F5' P1 F4' 87.3(13) . . ?
F2 P1 F4' 96.9(9) . . ?
F5 P1 F4' 44.3(8) . . ?
F1' P1 F4' 166.7(10) . . ?
F3 P1 F4' 127.1(11) . . ?
F2' P1 F4' 97.8(11) . . ?
F1 P1 F4' 90.9(8) . . ?
F4 P1 F3' 57.9(7) . . ?
F5' P1 F3' 76.5(12) . . ?
F2 P1 F3' 73.4(7) . . ?
F5 P1 F3' 44.2(6) . . ?
F1' P1 F3' 88.5(10) . . ?
F3 P1 F3' 145.9(9) . . ?
F2' P1 F3' 166.7(8) . . ?
F1 P1 F3' 106.5(7) . . ?
F4' P1 F3' 86.2(10) . . ?
F4 P1 F6 171.7(7) . . ?
F5' P1 F6 100.1(11) . . ?
F2 P1 F6 103.2(6) . . ?
F5 P1 F6 85.6(6) . . ?
F1' P1 F6 140.7(10) . . ?
F3 P1 F6 85.4(7) . . ?
F2' P1 F6 56.5(7) . . ?
F1 P1 F6 83.2(5) . . ?
F4' P1 F6 41.8(8) . . ?
F3' P1 F6 127.7(8) . . ?
F4 P1 F6' 114.8(7) . . ?
F5' P1 F6' 158.6(11) . . ?
F2 P1 F6' 30.8(5) . . ?
F5 P1 F6' 91.2(6) . . ?
F1' P1 F6' 94.3(8) . . ?
F3 P1 F6' 91.2(6) . . ?
F2' P1 F6' 77.0(7) . . ?
F1 P1 F6' 155.2(6) . . ?
F4' P1 F6' 73.7(9) . . ?
F3' P1 F6' 92.1(7) . . ?
F6 P1 F6' 72.4(6) . . ?
C30 N3 C34 120.0 . . ?
C30 N3 Ir1 111.71(14) . . ?
C34 N3 Ir1 127.60(14) . . ?
N4 C30 C31 119.2 . . ?
N4 C30 N3 120.2 . . ?
C31 C30 N3 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 N3 120.0 . . ?
C33 C34 H34 120.0 . . ?
N3 C34 H34 120.0 . . ?
C30 N4 N9 114.8 . . ?
C30 N4 C29 136.6 . . ?
N9 N4 C29 108.0 . . ?
N4 N9 C27 108.0 . . ?
N4 N9 Ir1 115.00(10) . . ?
C27 N9 Ir1 136.99(10) . . ?
C28 C27 N9 108.0 . . ?
C28 C27 H27 126.0 . . ?
N9 C27 H27 126.0 . . ?
C29 C28 C27 108.0 . . ?
C29 C28 H28 126.0 . . ?
C27 C28 H28 126.0 . . ?
C28 C29 N4 108.0 . . ?
C28 C29 H29 126.0 . . ?
N4 C29 H29 126.0 . . ?
C34' N4' N9' 113.6(6) . . ?
C34' N4' C29' 137.5(5) . . ?
N9' N4' C29' 108.0 . . ?
C27' N9' N4' 108.0 . . ?
C27' N9' Ir1 134.58(15) . . ?
N4' N9' Ir1 116.68(15) . . ?
N9' C27' C28' 108.0 . . ?
N9' C27' H27' 126.0 . . ?
C28' C27' H27' 126.0 . . ?
C27' C28' C29' 108.0 . . ?
C27' C28' H28' 126.0 . . ?
C29' C28' H28' 126.0 . . ?
C28' C29' N4' 108.0 . . ?
C28' C29' H29' 126.0 . . ?
N4' C29' H29' 126.0 . . ?
C30' N3' C34' 120.0 . . ?
C30' N3' Ir1 127.4(5) . . ?
C34' N3' Ir1 112.3(6) . . ?
C31' C30' N3' 120.0 . . ?
C31' C30' H30' 120.0 . . ?
N3' C30' H30' 120.0 . . ?
C30' C31' C32' 120.0 . . ?
C30' C31' H31' 120.0 . . ?
C32' C31' H31' 120.0 . . ?
C31' C32' C33' 120.0 . . ?
C31' C32' H32' 120.0 . . ?
C33' C32' H32' 120.0 . . ?
C32' C33' C34' 120.0 . . ?
C32' C33' H33' 120.0 . . ?
C34' C33' H33' 120.0 . . ?
N4' C34' C33' 117.9(8) . . ?
N4' C34' N3' 118.8(7) . . ?
C33' C34' N3' 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.84
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.105
_exptl_crystal_preparation       Luminescent
