# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_I
_chemical_name_systematic        ?
_chemical_name_common            MeCN_Et2O
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H28 F10 Ir N8 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         1033.87

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.7186(6)
_cell_length_b                   26.4926(9)
_cell_length_c                   9.3340(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.7140(10)
_cell_angle_gamma                90
_cell_volume                     3891.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.5883
_cell_measurement_theta_max      35.3363
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024

_exptl_absorpt_coefficient_mu    3.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.72

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            36360
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         35.63
_diffrn_reflns_theta_full        35.63
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

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

_reflns_number_total             8969
_reflns_number_gt                8008
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0524
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_number_reflns         8969
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+1.9130P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.124
_refine_diff_density_min         -0.987
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2011.6.0.0'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir1 0.5 0.278352(3) 0.75 0.01734(2) Uani d S 1 . .
P P1 0.5 0.43439(2) 0.25 0.03086(13) Uani d S 1 . .
F F1 0.37236(10) 0.13962(5) 1.03934(15) 0.0517(3) Uani d . 1 . .
F F2 0.24287(8) 0.15450(5) 0.51316(15) 0.0419(3) Uani d . 1 . .
F F3 0.45016(10) 0.39149(5) 0.13507(15) 0.0556(4) Uani d . 1 . .
F F4 0.42969(13) 0.43444(8) 0.3283(2) 0.0827(6) Uani d . 1 . .
F F5 0.44924(12) 0.47683(5) 0.13446(17) 0.0643(5) Uani d . 1 . .
N N4 0.42121(8) 0.27221(5) 0.52915(16) 0.0210(2) Uani d . 1 . .
N N5 0.56997(8) 0.34252(5) 0.71378(15) 0.0192(2) Uani d . 1 . .
N N6 0.63947(8) 0.34794(5) 0.67821(15) 0.0208(2) Uani d . 1 . .
N N7 0.65158(8) 0.39771(5) 0.67468(15) 0.0216(2) Uani d . 1 . .
C C1 0.42286(10) 0.22359(5) 0.77478(19) 0.0210(2) Uani d . 1 . .
C C2 0.42569(11) 0.20011(7) 0.9109(2) 0.0279(3) Uani d . 1 . .
H H2 0.4664 0.2101 1.0051 0.033 Uiso calc R 1 . .
C C3 0.36823(13) 0.16217(7) 0.9055(2) 0.0340(4) Uani d . 1 . .
C C4 0.30740(13) 0.14560(7) 0.7746(2) 0.0358(4) Uani d . 1 . .
H H4 0.2691 0.1192 0.7754 0.043 Uiso calc R 1 . .
C C5 0.30480(11) 0.16940(7) 0.6416(2) 0.0299(3) Uani d . 1 . .
C C6 0.36080(10) 0.20790(6) 0.63704(19) 0.0235(3) Uani d . 1 . .
C C7 0.36136(10) 0.23479(6) 0.49983(19) 0.0230(3) Uani d . 1 . .
C C8 0.31014(12) 0.22463(7) 0.3505(2) 0.0312(3) Uani d . 1 . .
H H8 0.2678 0.1992 0.3303 0.037 Uiso calc R 1 . .
C C9 0.32113(14) 0.25166(8) 0.2322(2) 0.0379(4) Uani d . 1 . .
H H9 0.2875 0.2442 0.1301 0.045 Uiso calc R 1 . .
C C10 0.38143(14) 0.28971(8) 0.2628(2) 0.0352(4) Uani d . 1 . .
H H10 0.3896 0.3088 0.1826 0.042 Uiso calc R 1 . .
C C11 0.42938(11) 0.29918(7) 0.41250(19) 0.0269(3) Uani d . 1 . .
H H11 0.4698 0.3258 0.4342 0.032 Uiso calc R 1 . .
C C12 0.53858(9) 0.38879(5) 0.73173(17) 0.0196(2) Uani d . 1 . .
C C13 0.59131(10) 0.42459(6) 0.70627(19) 0.0237(3) Uani d . 1 . .
H H13 0.5865 0.4603 0.7101 0.028 Uiso calc R 1 . .
C C14 0.72439(11) 0.41747(7) 0.6368(2) 0.0283(3) Uani d . 1 . .
H H14A 0.7043 0.4438 0.5576 0.034 Uiso calc R 1 . .
H H14B 0.7497 0.3899 0.5949 0.034 Uiso calc R 1 . .
C C15 0.79118(10) 0.43949(7) 0.7745(2) 0.0270(3) Uani d . 1 . .
C C16 0.85879(13) 0.41022(9) 0.8616(3) 0.0437(5) Uani d . 1 . .
H H16 0.8648 0.3765 0.8324 0.052 Uiso calc R 1 . .
C C17 0.91776(17) 0.43047(13) 0.9920(4) 0.0657(8) Uani d . 1 . .
H H17 0.9636 0.4103 1.0531 0.079 Uiso calc R 1 . .
C C18 0.90991(19) 0.47981(13) 1.0331(3) 0.0644(8) Uani d . 1 . .
H H18 0.9502 0.4935 1.1226 0.077 Uiso calc R 1 . .
C C19 0.84432(17) 0.50901(11) 0.9454(3) 0.0564(7) Uani d . 1 . .
H H19 0.8394 0.543 0.9735 0.068 Uiso calc R 1 . .
C C20 0.78499(13) 0.48910(8) 0.8155(3) 0.0409(5) Uani d . 1 . .
H H20 0.7398 0.5097 0.7543 0.049 Uiso calc R 1 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ir1 0.01524(3) 0.01616(3) 0.02018(4) 0 0.00539(3) 0
P1 0.0448(4) 0.0206(3) 0.0251(3) 0 0.0091(3) 0
F1 0.0640(9) 0.0532(8) 0.0441(7) -0.0227(7) 0.0266(7) 0.0093(6)
F2 0.0334(6) 0.0426(7) 0.0446(7) -0.0188(5) 0.0063(5) -0.0063(5)
F3 0.0792(11) 0.0310(6) 0.0377(7) -0.0026(6) -0.0051(7) -0.0065(5)
F4 0.0819(13) 0.1013(15) 0.0859(13) -0.0011(11) 0.0561(12) -0.0083(11)
F5 0.0976(13) 0.0303(6) 0.0452(8) 0.0169(7) -0.0020(8) 0.0035(6)
N4 0.0188(5) 0.0209(6) 0.0221(5) 0.0005(4) 0.0053(5) -0.0002(4)
N5 0.0142(5) 0.0208(5) 0.0215(5) 0.0008(4) 0.0046(4) 0.0008(4)
N6 0.0156(5) 0.0230(6) 0.0236(6) 0.0009(4) 0.0065(5) 0.0011(4)
N7 0.0171(5) 0.0237(6) 0.0246(6) -0.0028(4) 0.0078(5) -0.0007(5)
C1 0.0195(6) 0.0184(6) 0.0263(7) -0.0005(5) 0.0093(5) -0.0009(5)
C2 0.0286(8) 0.0277(8) 0.0294(8) -0.0055(6) 0.0124(7) 0.0015(6)
C3 0.0389(9) 0.0311(8) 0.0375(9) -0.0071(7) 0.0200(8) 0.0047(7)
C4 0.0345(9) 0.0302(8) 0.0470(11) -0.0111(7) 0.0195(9) 0.0006(8)
C5 0.0248(7) 0.0266(8) 0.0380(9) -0.0075(6) 0.0102(7) -0.0050(7)
C6 0.0211(7) 0.0202(6) 0.0295(7) -0.0023(5) 0.0089(6) -0.0013(5)
C7 0.0189(6) 0.0220(6) 0.0260(7) -0.0009(5) 0.0049(6) -0.0024(5)
C8 0.0268(8) 0.0300(8) 0.0301(8) -0.0037(6) 0.0008(7) -0.0035(6)
C9 0.0382(10) 0.0405(10) 0.0253(8) -0.0017(8) -0.0018(7) -0.0017(7)
C10 0.0386(10) 0.0383(10) 0.0257(8) -0.0002(8) 0.0068(7) 0.0060(7)
C11 0.0272(8) 0.0266(7) 0.0254(7) -0.0008(6) 0.0071(6) 0.0043(6)
C12 0.0159(5) 0.0188(6) 0.0244(6) 0.0007(4) 0.0073(5) 0.0001(5)
C13 0.0222(7) 0.0195(6) 0.0322(8) -0.0017(5) 0.0127(6) -0.0012(5)
C14 0.0221(7) 0.0353(9) 0.0314(8) -0.0069(6) 0.0141(6) -0.0014(6)
C15 0.0213(7) 0.0299(8) 0.0335(8) -0.0064(6) 0.0141(6) -0.0023(6)
C16 0.0289(9) 0.0380(10) 0.0573(13) -0.0015(8) 0.0056(9) 0.0034(10)
C17 0.0368(13) 0.078(2) 0.0635(17) -0.0086(13) -0.0076(12) 0.0130(15)
C18 0.0508(15) 0.089(2) 0.0470(14) -0.0297(15) 0.0080(12) -0.0213(14)
C19 0.0487(14) 0.0568(15) 0.0695(17) -0.0200(11) 0.0276(13) -0.0320(13)
C20 0.0320(9) 0.0329(9) 0.0600(13) -0.0036(7) 0.0185(10) -0.0100(9)

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 C1 2_656 2.0057(14) ?
Ir1 C1 . 2.0057(14) ?
Ir1 N4 2_656 2.0443(14) ?
Ir1 N4 . 2.0443(14) ?
Ir1 N5 . 2.1540(12) ?
Ir1 N5 2_656 2.1540(12) ?
P1 F4 2_655 1.5799(16) ?
P1 F4 . 1.5799(16) ?
P1 F5 2_655 1.5907(14) ?
P1 F5 . 1.5907(14) ?
P1 F3 . 1.5917(13) ?
P1 F3 2_655 1.5917(13) ?
F1 C3 . 1.365(2) ?
F2 C5 . 1.352(2) ?
N4 C11 . 1.347(2) ?
N4 C7 . 1.369(2) ?
N5 N6 . 1.3195(16) ?
N5 C12 . 1.3659(18) ?
N6 N7 . 1.3360(18) ?
N7 C13 . 1.3452(19) ?
N7 C14 . 1.4733(19) ?
C1 C2 . 1.401(2) ?
C1 C6 . 1.415(2) ?
C2 C3 . 1.379(2) ?
C2 H2 . 0.95 ?
C3 C4 . 1.372(3) ?
C4 C5 . 1.379(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.395(2) ?
C6 C7 . 1.468(2) ?
C7 C8 . 1.394(2) ?
C8 C9 . 1.380(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.386(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.379(3) ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?
C12 C13 . 1.369(2) ?
C12 C12 2_656 1.441(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.506(3) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C20 . 1.383(3) ?
C15 C16 . 1.386(3) ?
C16 C17 . 1.390(4) ?
C16 H16 . 0.95 ?
C17 C18 . 1.381(4) ?
C17 H17 . 0.95 ?
C18 C19 . 1.366(4) ?
C18 H18 . 0.95 ?
C19 C20 . 1.386(3) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Ir1 C1 2_656 . 87.33(8) ?
C1 Ir1 N4 2_656 2_656 80.68(6) ?
C1 Ir1 N4 . 2_656 92.68(6) ?
C1 Ir1 N4 2_656 . 92.68(6) ?
C1 Ir1 N4 . . 80.68(6) ?
N4 Ir1 N4 2_656 . 170.87(7) ?
C1 Ir1 N5 2_656 . 98.54(5) ?
C1 Ir1 N5 . . 173.40(5) ?
N4 Ir1 N5 2_656 . 91.25(5) ?
N4 Ir1 N5 . . 95.96(5) ?
C1 Ir1 N5 2_656 2_656 173.40(5) ?
C1 Ir1 N5 . 2_656 98.54(5) ?
N4 Ir1 N5 2_656 2_656 95.96(5) ?
N4 Ir1 N5 . 2_656 91.25(5) ?
N5 Ir1 N5 . 2_656 75.77(6) ?
F4 P1 F4 2_655 . 179.89(16) ?
F4 P1 F5 2_655 2_655 90.17(11) ?
F4 P1 F5 . 2_655 89.75(10) ?
F4 P1 F5 2_655 . 89.75(10) ?
F4 P1 F5 . . 90.17(11) ?
F5 P1 F5 2_655 . 90.03(11) ?
F4 P1 F3 2_655 . 89.47(10) ?
F4 P1 F3 . . 90.60(10) ?
F5 P1 F3 2_655 . 179.32(10) ?
F5 P1 F3 . . 90.55(7) ?
F4 P1 F3 2_655 2_655 90.60(10) ?
F4 P1 F3 . 2_655 89.47(10) ?
F5 P1 F3 2_655 2_655 90.55(7) ?
F5 P1 F3 . 2_655 179.32(9) ?
F3 P1 F3 . 2_655 88.88(10) ?
C11 N4 C7 . . 119.28(14) ?
C11 N4 Ir1 . . 124.49(11) ?
C7 N4 Ir1 . . 115.98(11) ?
N6 N5 C12 . . 109.92(12) ?
N6 N5 Ir1 . . 134.13(10) ?
C12 N5 Ir1 . . 115.95(9) ?
N5 N6 N7 . . 105.50(11) ?
N6 N7 C13 . . 112.71(12) ?
N6 N7 C14 . . 120.07(13) ?
C13 N7 C14 . . 127.22(14) ?
C2 C1 C6 . . 118.92(14) ?
C2 C1 Ir1 . . 126.82(12) ?
C6 C1 Ir1 . . 114.25(11) ?
C3 C2 C1 . . 118.68(17) ?
C3 C2 H2 . . 120.7 ?
C1 C2 H2 . . 120.7 ?
F1 C3 C4 . . 117.95(16) ?
F1 C3 C2 . . 117.74(18) ?
C4 C3 C2 . . 124.31(17) ?
C3 C4 C5 . . 116.36(16) ?
C3 C4 H4 . . 121.8 ?
C5 C4 H4 . . 121.8 ?
F2 C5 C4 . . 116.53(15) ?
F2 C5 C6 . . 120.48(16) ?
C4 C5 C6 . . 122.96(17) ?
C5 C6 C1 . . 118.75(15) ?
C5 C6 C7 . . 125.70(16) ?
C1 C6 C7 . . 115.55(13) ?
N4 C7 C8 . . 120.06(15) ?
N4 C7 C6 . . 113.35(14) ?
C8 C7 C6 . . 126.56(15) ?
C9 C8 C7 . . 119.82(17) ?
C9 C8 H8 . . 120.1 ?
C7 C8 H8 . . 120.1 ?
C8 C9 C10 . . 119.80(17) ?
C8 C9 H9 . . 120.1 ?
C10 C9 H9 . . 120.1 ?
C11 C10 C9 . . 118.35(17) ?
C11 C10 H10 . . 120.8 ?
C9 C10 H10 . . 120.8 ?
N4 C11 C10 . . 122.65(17) ?
N4 C11 H11 . . 118.7 ?
C10 C11 H11 . . 118.7 ?
N5 C12 C13 . . 107.68(12) ?
N5 C12 C12 . 2_656 116.15(8) ?
C13 C12 C12 . 2_656 136.16(9) ?
N7 C13 C12 . . 104.19(13) ?
N7 C13 H13 . . 127.9 ?
C12 C13 H13 . . 127.9 ?
N7 C14 C15 . . 111.59(13) ?
N7 C14 H14A . . 109.3 ?
C15 C14 H14A . . 109.3 ?
N7 C14 H14B . . 109.3 ?
C15 C14 H14B . . 109.3 ?
H14A C14 H14B . . 108.0 ?
C20 C15 C16 . . 119.45(19) ?
C20 C15 C14 . . 120.07(18) ?
C16 C15 C14 . . 120.48(17) ?
C15 C16 C17 . . 119.7(2) ?
C15 C16 H16 . . 120.2 ?
C17 C16 H16 . . 120.2 ?
C18 C17 C16 . . 120.2(3) ?
C18 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C19 C18 C17 . . 120.1(2) ?
C19 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
C18 C19 C20 . . 120.1(2) ?
C18 C19 H19 . . 119.9 ?
C20 C19 H19 . . 119.9 ?
C15 C20 C19 . . 120.4(2) ?
C15 C20 H20 . . 119.8 ?
C19 C20 H20 . . 119.8 ?

_database_code_depnum_ccdc_archive 'CCDC 938365'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mo_rmm012_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H32 F6 Ir N8 P'
_chemical_formula_weight         961.91

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0144(7)
_cell_length_b                   13.3032(8)
_cell_length_c                   24.2891(15)
_cell_angle_alpha                78.7460(10)
_cell_angle_beta                 87.4290(10)
_cell_angle_gamma                64.5270(10)
_cell_volume                     3719.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      30.91

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1896
_exptl_absorpt_coefficient_mu    3.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3571
_exptl_absorpt_correction_T_max  0.5245
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85742
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         30.51
_reflns_number_total             22663
_reflns_number_gt                18570
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0175P)^2^+3.8743P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22663
_refine_ls_number_parameters     1009
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0529
_refine_ls_wR_factor_gt          0.0491
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_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 0.354941(6) 0.290451(7) 0.430561(4) 0.01631(2) Uani 1 1 d . . .
Ir2 Ir 0.332562(7) 0.276219(8) 0.099142(4) 0.01816(2) Uani 1 1 d . . .
P1 P 0.91018(5) 0.13209(6) 0.27841(3) 0.02528(14) Uani 1 1 d . . .
P2 P 0.68634(6) 0.59913(6) 0.24851(3) 0.02734(14) Uani 1 1 d . . .
F1 F 1.03031(18) 0.0296(2) 0.27854(10) 0.0808(8) Uani 1 1 d . . .
F2 F 0.8558(2) 0.0482(2) 0.30344(9) 0.0728(7) Uani 1 1 d . . .
F3 F 0.78951(17) 0.2337(2) 0.27929(8) 0.0705(7) Uani 1 1 d . . .
F4 F 0.9655(2) 0.2154(2) 0.25447(8) 0.0713(7) Uani 1 1 d . . .
F5 F 0.93796(14) 0.13749(17) 0.34129(7) 0.0444(5) Uani 1 1 d . . .
F6 F 0.88295(14) 0.12646(16) 0.21552(7) 0.0409(4) Uani 1 1 d . . .
F7 F 0.71132(18) 0.50251(19) 0.30330(8) 0.0564(5) Uani 1 1 d . . .
F8 F 0.57893(17) 0.68169(19) 0.27732(9) 0.0597(6) Uani 1 1 d . . .
F9 F 0.60829(16) 0.55313(17) 0.22239(8) 0.0463(5) Uani 1 1 d . . .
F10 F 0.79337(15) 0.51715(17) 0.21927(9) 0.0546(5) Uani 1 1 d . . .
F11 F 0.65986(17) 0.69571(16) 0.19383(7) 0.0471(5) Uani 1 1 d . . .
F12 F 0.76602(17) 0.64315(19) 0.27451(8) 0.0538(5) Uani 1 1 d . . .
N1 N 0.53998(15) 0.21674(16) 0.43802(8) 0.0186(4) Uani 1 1 d . . .
N2 N 0.61693(15) 0.14711(17) 0.47788(9) 0.0205(4) Uani 1 1 d . . .
N3 N 0.71830(15) 0.13063(17) 0.45558(9) 0.0217(4) Uani 1 1 d . . .
N4 N 0.40369(15) 0.35252(17) 0.35007(9) 0.0205(4) Uani 1 1 d . . .
N5 N 0.34520(16) 0.42622(18) 0.30538(9) 0.0225(4) Uani 1 1 d . . .
N6 N 0.42260(16) 0.44422(18) 0.27136(8) 0.0221(4) Uani 1 1 d . . .
N7 N 0.35126(15) 0.41978(17) 0.46599(9) 0.0239(4) Uani 1 1 d . . .
N8 N 0.34549(15) 0.16357(17) 0.39839(8) 0.0186(4) Uani 1 1 d . . .
N9 N 0.20962(17) 0.20582(17) 0.10223(9) 0.0228(4) Uani 1 1 d . . .
N10 N 0.19926(18) 0.13243(18) 0.07622(9) 0.0267(5) Uani 1 1 d . . .
N11 N 0.10746(19) 0.11940(19) 0.09774(10) 0.0292(5) Uani 1 1 d . . .
N12 N 0.20759(16) 0.36078(17) 0.15640(8) 0.0207(4) Uani 1 1 d . . .
N13 N 0.19280(17) 0.44283(19) 0.18276(9) 0.0259(4) Uani 1 1 d . . .
N14 N 0.09984(17) 0.45887(19) 0.21268(9) 0.0257(4) Uani 1 1 d . . .
N15 N 0.24936(16) 0.38842(17) 0.02745(8) 0.0211(4) Uani 1 1 d . . .
N16 N 0.43437(18) 0.1577(2) 0.16433(9) 0.0298(5) Uani 1 1 d . . .
C1 C 0.59147(18) 0.2446(2) 0.39124(10) 0.0209(5) Uani 1 1 d . . .
C2 C 0.70684(19) 0.1886(2) 0.40258(11) 0.0240(5) Uani 1 1 d . . .
H2 H 0.7656 0.1904 0.3783 0.029 Uiso 1 1 calc R . .
C3 C 0.82534(19) 0.0557(2) 0.48885(12) 0.0272(5) Uani 1 1 d . . .
H3A H 0.8810 0.0089 0.4645 0.033 Uiso 1 1 calc R . .
H3B H 0.8102 0.0037 0.5197 0.033 Uiso 1 1 calc R . .
C4 C 0.87711(18) 0.1202(2) 0.51371(11) 0.0232(5) Uani 1 1 d . . .
C5 C 0.9198(2) 0.1891(2) 0.47968(12) 0.0282(5) Uani 1 1 d . . .
H5 H 0.9150 0.1976 0.4400 0.034 Uiso 1 1 calc R . .
C6 C 0.9694(2) 0.2454(2) 0.50327(12) 0.0317(6) Uani 1 1 d . . .
H6 H 0.9970 0.2935 0.4797 0.038 Uiso 1 1 calc R . .
C7 C 0.9787(2) 0.2317(2) 0.56091(13) 0.0336(6) Uani 1 1 d . . .
H7 H 1.0128 0.2702 0.5771 0.040 Uiso 1 1 calc R . .
C8 C 0.9382(2) 0.1621(3) 0.59489(13) 0.0370(7) Uani 1 1 d . . .
H8 H 0.9454 0.1517 0.6346 0.044 Uiso 1 1 calc R . .
C9 C 0.8871(2) 0.1071(2) 0.57141(12) 0.0319(6) Uani 1 1 d . . .
H9 H 0.8588 0.0599 0.5952 0.038 Uiso 1 1 calc R . .
C10 C 0.51760(18) 0.3231(2) 0.34416(10) 0.0201(5) Uani 1 1 d . . .
C11 C 0.52960(19) 0.3828(2) 0.29362(10) 0.0228(5) Uani 1 1 d . . .
H11 H 0.5982 0.3812 0.2777 0.027 Uiso 1 1 calc R . .
C12 C 0.3846(2) 0.5254(2) 0.21794(10) 0.0249(5) Uani 1 1 d . . .
H12A H 0.3243 0.5146 0.1999 0.030 Uiso 1 1 calc R . .
H12B H 0.4494 0.5086 0.1928 0.030 Uiso 1 1 calc R . .
C13 C 0.33905(19) 0.6479(2) 0.22370(10) 0.0237(5) Uani 1 1 d . . .
C14 C 0.2878(3) 0.6884(3) 0.27074(13) 0.0422(7) Uani 1 1 d . . .
H14 H 0.2828 0.6368 0.3027 0.051 Uiso 1 1 calc R . .
C15 C 0.2436(3) 0.8027(3) 0.27230(15) 0.0480(8) Uani 1 1 d . . .
H15 H 0.2096 0.8286 0.3053 0.058 Uiso 1 1 calc R . .
C16 C 0.2486(3) 0.8782(3) 0.22667(16) 0.0483(8) Uani 1 1 d . . .
H16 H 0.2161 0.9571 0.2272 0.058 Uiso 1 1 calc R . .
C17 C 0.3007(4) 0.8395(3) 0.18035(16) 0.0639(11) Uani 1 1 d U . .
H17 H 0.3055 0.8917 0.1487 0.077 Uiso 1 1 calc R . .
C18 C 0.3467(3) 0.7252(3) 0.17865(13) 0.0464(8) Uani 1 1 d U . .
H18 H 0.3839 0.6997 0.1462 0.056 Uiso 1 1 calc R . .
C19 C 0.2989(2) 0.1448(2) 0.53083(11) 0.0281(5) Uani 1 1 d . . .
H19 H 0.3028 0.0947 0.5070 0.034 Uiso 1 1 calc R . .
C20 C 0.2698(2) 0.1243(3) 0.58642(12) 0.0377(7) Uani 1 1 d . . .
H20 H 0.2530 0.0612 0.5999 0.045 Uiso 1 1 calc R . .
C21 C 0.2652(2) 0.1956(3) 0.62238(12) 0.0428(8) Uani 1 1 d . . .
H21 H 0.2445 0.1819 0.6601 0.051 Uiso 1 1 calc R . .
C22 C 0.2908(2) 0.2861(3) 0.60294(12) 0.0365(7) Uani 1 1 d . . .
H22 H 0.2899 0.3337 0.6277 0.044 Uiso 1 1 calc R . .
C23 C 0.31790(19) 0.3083(2) 0.54719(11) 0.0272(6) Uani 1 1 d . . .
C24 C 0.33603(19) 0.4083(2) 0.52241(12) 0.0291(6) Uani 1 1 d . . .
C25 C 0.32229(17) 0.2376(2) 0.50958(10) 0.0207(5) Uani 1 1 d . . .
C26 C 0.3619(2) 0.5123(2) 0.43757(14) 0.0330(6) Uani 1 1 d . . .
H26 H 0.3710 0.5200 0.3982 0.040 Uiso 1 1 calc R . .
C27 C 0.3602(2) 0.5963(3) 0.46360(17) 0.0444(8) Uani 1 1 d . . .
H27 H 0.3675 0.6609 0.4426 0.053 Uiso 1 1 calc R . .
C28 C 0.3478(2) 0.5840(3) 0.52044(18) 0.0496(9) Uani 1 1 d . . .
H28 H 0.3475 0.6403 0.5393 0.060 Uiso 1 1 calc R . .
C29 C 0.3357(2) 0.4909(3) 0.55063(15) 0.0421(8) Uani 1 1 d . . .
H29 H 0.3271 0.4828 0.5901 0.051 Uiso 1 1 calc R . .
C30 C 0.10393(19) 0.4622(2) 0.42246(12) 0.0280(5) Uani 1 1 d . . .
H30 H 0.1243 0.5057 0.4428 0.034 Uiso 1 1 calc R . .
C31 C -0.0092(2) 0.5005(2) 0.40455(13) 0.0334(6) Uani 1 1 d . . .
H31 H -0.0652 0.5697 0.4130 0.040 Uiso 1 1 calc R . .
C32 C -0.0413(2) 0.4390(2) 0.37461(12) 0.0326(6) Uani 1 1 d . . .
H32 H -0.1185 0.4665 0.3622 0.039 Uiso 1 1 calc R . .
C33 C 0.0394(2) 0.3379(2) 0.36297(11) 0.0269(5) Uani 1 1 d . . .
H33 H 0.0179 0.2955 0.3424 0.032 Uiso 1 1 calc R . .
C34 C 0.15308(18) 0.2977(2) 0.38144(10) 0.0209(5) Uani 1 1 d . . .
C35 C 0.24270(19) 0.1880(2) 0.37451(10) 0.0210(5) Uani 1 1 d . . .
C36 C 0.18765(18) 0.3605(2) 0.41078(10) 0.0200(5) Uani 1 1 d . . .
C37 C 0.4329(2) 0.0616(2) 0.39851(11) 0.0260(5) Uani 1 1 d . . .
H37 H 0.5037 0.0450 0.4160 0.031 Uiso 1 1 calc R . .
C38 C 0.4239(2) -0.0197(2) 0.37424(13) 0.0355(7) Uani 1 1 d . . .
H38 H 0.4868 -0.0915 0.3754 0.043 Uiso 1 1 calc R . .
C39 C 0.3210(2) 0.0057(3) 0.34805(13) 0.0377(7) Uani 1 1 d . . .
H39 H 0.3130 -0.0479 0.3299 0.045 Uiso 1 1 calc R . .
C40 C 0.2305(2) 0.1089(2) 0.34849(12) 0.0302(6) Uani 1 1 d . . .
H40 H 0.1593 0.1264 0.3310 0.036 Uiso 1 1 calc R . .
C41 C 0.12380(19) 0.3250(2) 0.16905(10) 0.0209(5) Uani 1 1 d . . .
C42 C 0.0546(2) 0.3878(2) 0.20590(11) 0.0253(5) Uani 1 1 d . . .
H42 H -0.0106 0.3824 0.2228 0.030 Uiso 1 1 calc R . .
C43 C 0.0553(2) 0.5521(3) 0.24428(12) 0.0351(7) Uani 1 1 d . . .
H43A H 0.1199 0.5547 0.2630 0.042 Uiso 1 1 calc R . .
H43B H 0.0063 0.5366 0.2738 0.042 Uiso 1 1 calc R . .
C44 C -0.0127(2) 0.6663(2) 0.20709(13) 0.0347(6) Uani 1 1 d . . .
C45 C -0.0811(3) 0.6792(3) 0.16145(14) 0.0428(7) Uani 1 1 d . . .
H45 H -0.0794 0.6134 0.1509 0.051 Uiso 1 1 calc R . .
C46 C -0.0156(4) 0.7640(3) 0.22053(19) 0.0663(11) Uani 1 1 d . . .
H46 H 0.0308 0.7579 0.2513 0.080 Uiso 1 1 calc R . .
C47 C -0.0850(5) 0.8708(3) 0.1900(2) 0.0820(15) Uani 1 1 d . . .
H47 H -0.0849 0.9368 0.1994 0.098 Uiso 1 1 calc R . .
C48 C -0.1546(4) 0.8810(3) 0.1454(2) 0.0664(11) Uani 1 1 d . . .
H48 H -0.2039 0.9540 0.1252 0.080 Uiso 1 1 calc R . .
C49 C -0.1520(3) 0.7857(3) 0.13078(17) 0.0556(9) Uani 1 1 d . . .
H49 H -0.1982 0.7922 0.0999 0.067 Uiso 1 1 calc R . .
C50 C 0.1256(2) 0.2394(2) 0.13972(10) 0.0220(5) Uani 1 1 d . . .
C51 C 0.0596(2) 0.1836(2) 0.13668(11) 0.0280(5) Uani 1 1 d . . .
H51 H -0.0057 0.1890 0.1574 0.034 Uiso 1 1 calc R . .
C52 C 0.0655(3) 0.0484(2) 0.07488(14) 0.0374(7) Uani 1 1 d . . .
H52A H 0.0470 -0.0003 0.1062 0.045 Uiso 1 1 calc R . .
H52B H 0.1258 -0.0016 0.0534 0.045 Uiso 1 1 calc R . .
C53 C -0.0391(2) 0.1216(2) 0.03704(13) 0.0339(6) Uani 1 1 d . . .
C54 C -0.0268(3) 0.1580(3) -0.01932(14) 0.0457(8) Uani 1 1 d . . .
H54 H 0.0474 0.1357 -0.0335 0.055 Uiso 1 1 calc R . .
C55 C -0.1194(4) 0.2253(3) -0.05481(17) 0.0620(11) Uani 1 1 d . . .
H55 H -0.1100 0.2497 -0.0934 0.074 Uiso 1 1 calc R . .
C56 C -0.2274(4) 0.2575(3) -0.0338(2) 0.0683(12) Uani 1 1 d . . .
H56 H -0.2921 0.3048 -0.0583 0.082 Uiso 1 1 calc R . .
C57 C -0.2424(3) 0.2222(4) 0.0219(2) 0.0664(12) Uani 1 1 d . . .
H57 H -0.3169 0.2442 0.0357 0.080 Uiso 1 1 calc R . .
C58 C -0.1471(3) 0.1538(3) 0.05799(16) 0.0490(8) Uani 1 1 d . . .
H58 H -0.1563 0.1296 0.0966 0.059 Uiso 1 1 calc R . .
C59 C 0.5363(2) 0.0967(2) 0.05118(12) 0.0295(6) Uani 1 1 d . . .
H59 H 0.5645 0.0597 0.0886 0.035 Uiso 1 1 calc R . .
C60 C 0.5972(2) 0.0515(3) 0.00646(13) 0.0365(7) Uani 1 1 d . . .
H60 H 0.6666 -0.0156 0.0136 0.044 Uiso 1 1 calc R . .
C61 C 0.5573(3) 0.1035(3) -0.04824(13) 0.0397(7) Uani 1 1 d . . .
H61 H 0.5986 0.0713 -0.0785 0.048 Uiso 1 1 calc R . .
C62 C 0.4582(2) 0.2016(3) -0.05892(12) 0.0339(6) Uani 1 1 d . . .
H62 H 0.4311 0.2378 -0.0965 0.041 Uiso 1 1 calc R . .
C63 C 0.3972(2) 0.2482(2) -0.01409(10) 0.0238(5) Uani 1 1 d . . .
C64 C 0.2926(2) 0.3543(2) -0.02175(10) 0.0244(5) Uani 1 1 d . . .
C65 C 0.43433(19) 0.1957(2) 0.04198(10) 0.0203(5) Uani 1 1 d . . .
C66 C 0.1580(2) 0.4879(2) 0.02544(11) 0.0272(5) Uani 1 1 d . . .
H66 H 0.1296 0.5113 0.0597 0.033 Uiso 1 1 calc R . .
C67 C 0.2393(2) 0.4210(2) -0.07280(11) 0.0324(6) Uani 1 1 d . . .
H67 H 0.2677 0.3963 -0.1068 0.039 Uiso 1 1 calc R . .
C68 C 0.1454(2) 0.5227(3) -0.07419(12) 0.0363(6) Uani 1 1 d . . .
H68 H 0.1093 0.5688 -0.1091 0.044 Uiso 1 1 calc R . .
C69 C 0.1035(2) 0.5577(2) -0.02431(12) 0.0335(6) Uani 1 1 d . . .
H69 H 0.0390 0.6279 -0.0245 0.040 Uiso 1 1 calc R . .
C70 C 0.4457(2) 0.4401(2) 0.07431(11) 0.0291(6) Uani 1 1 d . . .
H70 H 0.3892 0.4851 0.0452 0.035 Uiso 1 1 calc R . .
C71 C 0.5310(3) 0.4728(3) 0.08425(13) 0.0405(7) Uani 1 1 d . . .
H71 H 0.5318 0.5395 0.0619 0.049 Uiso 1 1 calc R . .
C72 C 0.6138(3) 0.4086(3) 0.12640(14) 0.0474(9) Uani 1 1 d . . .
H72 H 0.6711 0.4316 0.1331 0.057 Uiso 1 1 calc R . .
C73 C 0.6137(2) 0.3121(3) 0.15848(13) 0.0432(8) Uani 1 1 d . . .
H73 H 0.6713 0.2677 0.1872 0.052 Uiso 1 1 calc R . .
C74 C 0.5287(2) 0.2786(3) 0.14900(11) 0.0314(6) Uani 1 1 d . . .
C75 C 0.5241(2) 0.1753(3) 0.18006(12) 0.0393(7) Uani 1 1 d U . .
C76 C 0.44226(19) 0.3428(2) 0.10638(10) 0.0234(5) Uani 1 1 d . . .
C77 C 0.4247(3) 0.0618(3) 0.18721(13) 0.0446(8) Uani 1 1 d U . .
H77 H 0.3609 0.0520 0.1763 0.053 Uiso 1 1 calc R . .
C78 C 0.6048(3) 0.0921(4) 0.22005(15) 0.0659(9) Uani 1 1 d U . .
H78 H 0.6667 0.1034 0.2322 0.079 Uiso 1 1 calc R . .
C79 C 0.5942(4) -0.0067(4) 0.24192(18) 0.0812(11) Uani 1 1 d U . .
H79 H 0.6503 -0.0642 0.2685 0.097 Uiso 1 1 calc R . .
C80 C 0.5046(3) -0.0228(4) 0.22596(17) 0.0725(10) Uani 1 1 d U . .
H80 H 0.4972 -0.0907 0.2411 0.087 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.01117(4) 0.01554(5) 0.02161(5) -0.00504(3) -0.00120(3) -0.00440(3)
Ir2 0.01566(4) 0.01969(5) 0.01709(4) -0.00473(4) 0.00146(3) -0.00530(3)
P1 0.0198(3) 0.0309(4) 0.0271(3) -0.0109(3) 0.0031(2) -0.0107(3)
P2 0.0262(3) 0.0386(4) 0.0202(3) -0.0046(3) -0.0014(2) -0.0169(3)
F1 0.0473(12) 0.0857(18) 0.0617(14) -0.0274(13) 0.0037(11) 0.0209(12)
F2 0.119(2) 0.0960(18) 0.0493(13) -0.0190(12) 0.0202(13) -0.0890(17)
F3 0.0427(11) 0.0797(16) 0.0433(12) -0.0160(11) -0.0036(9) 0.0184(11)
F4 0.122(2) 0.1048(19) 0.0411(11) -0.0241(12) 0.0218(12) -0.0965(18)
F5 0.0326(8) 0.0791(14) 0.0291(9) -0.0197(9) 0.0034(7) -0.0274(9)
F6 0.0449(9) 0.0629(12) 0.0295(9) -0.0183(8) 0.0056(7) -0.0332(9)
F7 0.0653(13) 0.0731(15) 0.0351(10) 0.0176(10) -0.0149(9) -0.0439(12)
F8 0.0513(12) 0.0735(15) 0.0564(13) -0.0324(11) 0.0243(10) -0.0225(11)
F9 0.0514(11) 0.0621(13) 0.0407(10) -0.0094(9) -0.0081(8) -0.0378(10)
F10 0.0342(9) 0.0548(13) 0.0645(13) -0.0175(11) 0.0131(9) -0.0081(9)
F11 0.0613(12) 0.0466(11) 0.0326(10) 0.0021(8) -0.0053(8) -0.0257(10)
F12 0.0641(12) 0.0882(16) 0.0364(10) -0.0113(10) -0.0029(9) -0.0581(12)
N1 0.0150(8) 0.0184(10) 0.0226(10) -0.0051(8) -0.0023(7) -0.0066(7)
N2 0.0140(8) 0.0184(10) 0.0283(11) -0.0052(8) -0.0026(7) -0.0057(7)
N3 0.0127(8) 0.0211(11) 0.0294(11) -0.0070(9) -0.0020(7) -0.0044(8)
N4 0.0154(8) 0.0196(10) 0.0258(10) -0.0036(8) -0.0016(7) -0.0069(8)
N5 0.0194(9) 0.0233(11) 0.0247(11) -0.0016(9) -0.0012(8) -0.0101(8)
N6 0.0221(9) 0.0232(11) 0.0218(10) -0.0050(8) 0.0000(8) -0.0103(8)
N7 0.0144(8) 0.0205(11) 0.0355(12) -0.0104(9) -0.0044(8) -0.0038(8)
N8 0.0157(8) 0.0200(10) 0.0207(10) -0.0052(8) 0.0015(7) -0.0077(8)
N9 0.0238(9) 0.0195(10) 0.0253(11) -0.0064(8) 0.0055(8) -0.0092(8)
N10 0.0277(10) 0.0219(11) 0.0336(12) -0.0104(9) 0.0069(9) -0.0119(9)
N11 0.0312(11) 0.0263(12) 0.0352(13) -0.0109(10) 0.0080(9) -0.0156(10)
N12 0.0186(9) 0.0225(11) 0.0198(10) -0.0070(8) 0.0001(7) -0.0065(8)
N13 0.0230(9) 0.0329(12) 0.0255(11) -0.0143(9) 0.0050(8) -0.0123(9)
N14 0.0233(9) 0.0295(12) 0.0236(11) -0.0114(9) 0.0037(8) -0.0083(9)
N15 0.0196(9) 0.0224(11) 0.0223(10) -0.0054(8) -0.0022(7) -0.0093(8)
N16 0.0232(10) 0.0311(13) 0.0208(11) 0.0010(9) 0.0022(8) -0.0012(9)
C1 0.0147(9) 0.0231(12) 0.0266(12) -0.0101(10) 0.0021(8) -0.0077(9)
C2 0.0152(10) 0.0279(13) 0.0293(13) -0.0111(11) 0.0021(9) -0.0075(9)
C3 0.0167(10) 0.0205(13) 0.0395(15) -0.0036(11) -0.0086(10) -0.0037(9)
C4 0.0129(9) 0.0203(12) 0.0325(13) -0.0039(10) -0.0053(9) -0.0035(9)
C5 0.0247(11) 0.0305(15) 0.0289(14) -0.0011(11) -0.0042(10) -0.0129(11)
C6 0.0276(12) 0.0260(14) 0.0400(16) 0.0024(12) -0.0063(11) -0.0131(11)
C7 0.0263(12) 0.0276(15) 0.0455(17) -0.0083(13) -0.0092(11) -0.0089(11)
C8 0.0337(14) 0.0462(19) 0.0302(15) -0.0110(13) -0.0023(11) -0.0145(13)
C9 0.0265(12) 0.0369(16) 0.0311(14) 0.0005(12) -0.0020(10) -0.0152(12)
C10 0.0162(9) 0.0225(12) 0.0238(12) -0.0088(10) 0.0005(8) -0.0083(9)
C11 0.0193(10) 0.0270(13) 0.0231(12) -0.0067(10) 0.0011(9) -0.0100(10)
C12 0.0269(11) 0.0288(14) 0.0200(12) -0.0027(10) -0.0005(9) -0.0137(11)
C13 0.0178(10) 0.0274(13) 0.0247(12) -0.0024(10) -0.0014(9) -0.0095(10)
C14 0.0569(19) 0.0319(17) 0.0355(16) -0.0051(13) 0.0178(14) -0.0190(15)
C15 0.057(2) 0.0368(18) 0.049(2) -0.0171(16) 0.0212(16) -0.0172(16)
C16 0.0458(18) 0.0243(16) 0.064(2) -0.0038(15) 0.0143(16) -0.0084(14)
C17 0.087(3) 0.0324(19) 0.053(2) 0.0063(17) 0.025(2) -0.0165(19)
C18 0.063(2) 0.0341(17) 0.0308(16) -0.0012(13) 0.0151(15) -0.0139(16)
C19 0.0206(11) 0.0315(15) 0.0284(13) -0.0031(11) -0.0010(9) -0.0087(10)
C20 0.0245(12) 0.0427(18) 0.0312(15) 0.0072(13) -0.0003(11) -0.0067(12)
C21 0.0264(13) 0.057(2) 0.0199(13) -0.0002(14) 0.0007(10) 0.0023(13)
C22 0.0248(12) 0.0438(18) 0.0252(14) -0.0134(13) -0.0026(10) 0.0029(12)
C23 0.0143(10) 0.0338(15) 0.0264(13) -0.0125(11) -0.0021(9) -0.0007(10)
C24 0.0139(10) 0.0318(15) 0.0388(15) -0.0191(12) -0.0012(10) -0.0020(10)
C25 0.0107(9) 0.0225(12) 0.0236(12) -0.0045(10) -0.0016(8) -0.0020(8)
C26 0.0248(12) 0.0215(14) 0.0523(18) -0.0099(13) -0.0031(12) -0.0081(11)
C27 0.0303(14) 0.0258(16) 0.081(3) -0.0208(16) -0.0029(15) -0.0109(12)
C28 0.0293(14) 0.0335(18) 0.090(3) -0.0378(19) -0.0051(16) -0.0061(13)
C29 0.0267(13) 0.0460(19) 0.054(2) -0.0352(16) 0.0015(13) -0.0053(13)
C30 0.0171(10) 0.0235(13) 0.0392(15) -0.0054(11) -0.0034(10) -0.0047(10)
C31 0.0171(11) 0.0266(14) 0.0481(17) -0.0011(13) -0.0039(11) -0.0036(10)
C32 0.0153(10) 0.0340(16) 0.0404(16) 0.0047(12) -0.0071(10) -0.0072(10)
C33 0.0204(11) 0.0336(15) 0.0274(13) 0.0009(11) -0.0069(9) -0.0143(11)
C34 0.0154(9) 0.0257(13) 0.0214(12) -0.0012(10) -0.0031(8) -0.0097(9)
C35 0.0197(10) 0.0269(13) 0.0190(11) -0.0046(10) 0.0007(8) -0.0125(10)
C36 0.0139(9) 0.0206(12) 0.0231(12) 0.0003(9) -0.0014(8) -0.0069(9)
C37 0.0200(10) 0.0212(13) 0.0358(14) -0.0096(11) -0.0003(10) -0.0062(10)
C38 0.0304(13) 0.0278(15) 0.0530(19) -0.0210(14) 0.0059(12) -0.0118(12)
C39 0.0413(15) 0.0390(17) 0.0460(18) -0.0245(14) 0.0055(13) -0.0229(14)
C40 0.0270(12) 0.0381(16) 0.0333(15) -0.0144(12) -0.0005(10) -0.0180(12)
C41 0.0181(10) 0.0214(12) 0.0207(11) -0.0040(9) 0.0017(8) -0.0065(9)
C42 0.0226(11) 0.0274(14) 0.0256(13) -0.0086(11) 0.0045(9) -0.0093(10)
C43 0.0327(13) 0.0472(18) 0.0320(15) -0.0271(14) 0.0101(11) -0.0160(13)
C44 0.0339(14) 0.0310(16) 0.0437(17) -0.0175(13) 0.0153(12) -0.0151(12)
C45 0.0487(18) 0.0348(17) 0.050(2) -0.0044(15) 0.0016(15) -0.0245(15)
C46 0.084(3) 0.047(2) 0.073(3) -0.031(2) -0.007(2) -0.024(2)
C47 0.117(4) 0.029(2) 0.096(4) -0.024(2) 0.012(3) -0.023(2)
C48 0.069(3) 0.036(2) 0.077(3) -0.006(2) 0.013(2) -0.0093(19)
C49 0.056(2) 0.046(2) 0.062(2) 0.0079(18) -0.0002(18) -0.0266(18)
C50 0.0227(10) 0.0194(12) 0.0218(12) -0.0048(10) 0.0042(9) -0.0070(9)
C51 0.0280(12) 0.0260(14) 0.0330(14) -0.0101(11) 0.0084(10) -0.0131(11)
C52 0.0477(17) 0.0280(15) 0.0485(18) -0.0177(14) 0.0111(14) -0.0239(14)
C53 0.0406(15) 0.0280(15) 0.0465(17) -0.0190(13) 0.0117(13) -0.0233(13)
C54 0.064(2) 0.0421(19) 0.0452(19) -0.0197(16) 0.0077(16) -0.0316(17)
C55 0.092(3) 0.050(2) 0.053(2) -0.0194(19) -0.010(2) -0.033(2)
C56 0.073(3) 0.045(2) 0.086(3) -0.028(2) -0.028(2) -0.016(2)
C57 0.046(2) 0.062(3) 0.101(4) -0.044(3) 0.007(2) -0.0202(19)
C58 0.0461(18) 0.053(2) 0.062(2) -0.0274(18) 0.0138(16) -0.0296(17)
C59 0.0263(12) 0.0276(14) 0.0298(14) -0.0077(11) 0.0033(10) -0.0065(11)
C60 0.0270(13) 0.0322(16) 0.0442(17) -0.0138(13) 0.0094(12) -0.0051(12)
C61 0.0414(16) 0.0425(18) 0.0354(16) -0.0199(14) 0.0178(13) -0.0147(14)
C62 0.0428(15) 0.0375(17) 0.0214(13) -0.0106(12) 0.0073(11) -0.0157(13)
C63 0.0271(11) 0.0231(13) 0.0235(12) -0.0080(10) 0.0034(9) -0.0116(10)
C64 0.0259(11) 0.0285(14) 0.0217(12) -0.0061(10) -0.0010(9) -0.0137(10)
C65 0.0199(10) 0.0211(12) 0.0208(11) -0.0071(9) 0.0036(8) -0.0087(9)
C66 0.0256(12) 0.0274(14) 0.0273(13) -0.0078(11) -0.0018(10) -0.0087(10)
C67 0.0392(14) 0.0352(16) 0.0234(13) -0.0058(12) -0.0036(11) -0.0160(13)
C68 0.0395(15) 0.0349(17) 0.0278(14) 0.0040(12) -0.0135(12) -0.0126(13)
C69 0.0284(13) 0.0275(15) 0.0371(16) -0.0028(12) -0.0096(11) -0.0053(11)
C70 0.0309(13) 0.0371(16) 0.0261(13) -0.0142(12) 0.0074(10) -0.0183(12)
C71 0.0423(16) 0.058(2) 0.0410(17) -0.0275(16) 0.0192(13) -0.0338(16)
C72 0.0327(15) 0.082(3) 0.051(2) -0.0420(19) 0.0167(14) -0.0356(17)
C73 0.0224(12) 0.073(2) 0.0353(16) -0.0283(17) 0.0021(11) -0.0147(14)
C74 0.0201(11) 0.0491(18) 0.0228(13) -0.0171(12) 0.0021(9) -0.0087(11)
C75 0.0250(12) 0.0560(16) 0.0233(13) -0.0032(11) -0.0017(9) -0.0064(12)
C76 0.0203(10) 0.0331(14) 0.0188(11) -0.0132(10) 0.0035(9) -0.0102(10)
C77 0.0403(16) 0.0348(17) 0.0387(17) 0.0068(14) 0.0086(13) -0.0042(13)
C78 0.0419(15) 0.084(2) 0.0422(16) 0.0149(15) -0.0147(13) -0.0091(14)
C79 0.0571(18) 0.083(2) 0.059(2) 0.0319(16) -0.0146(16) -0.0057(16)
C80 0.0585(19) 0.063(2) 0.058(2) 0.0307(18) 0.0008(17) -0.0085(16)

_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 C36 2.003(2) . ?
Ir1 C25 2.004(2) . ?
Ir1 N8 2.0437(19) . ?
Ir1 N7 2.051(2) . ?
Ir1 N4 2.149(2) . ?
Ir1 N1 2.1753(18) . ?
Ir2 C65 2.006(2) . ?
Ir2 C76 2.007(2) . ?
Ir2 N16 2.041(2) . ?
Ir2 N15 2.049(2) . ?
Ir2 N12 2.1630(19) . ?
Ir2 N9 2.166(2) . ?
P1 F1 1.571(2) . ?
P1 F3 1.5735(19) . ?
P1 F4 1.576(2) . ?
P1 F2 1.578(2) . ?
P1 F6 1.6063(17) . ?
P1 F5 1.6073(17) . ?
P2 F11 1.5898(19) . ?
P2 F7 1.5939(19) . ?
P2 F10 1.5940(19) . ?
P2 F8 1.5943(19) . ?
P2 F12 1.5945(18) . ?
P2 F9 1.5977(17) . ?
N1 N2 1.318(3) . ?
N1 C1 1.363(3) . ?
N2 N3 1.347(2) . ?
N3 C2 1.344(3) . ?
N3 C3 1.476(3) . ?
N4 N5 1.317(3) . ?
N4 C10 1.369(3) . ?
N5 N6 1.346(3) . ?
N6 C11 1.347(3) . ?
N6 C12 1.465(3) . ?
N7 C26 1.349(3) . ?
N7 C24 1.364(3) . ?
N8 C37 1.344(3) . ?
N8 C35 1.361(3) . ?
N9 N10 1.316(3) . ?
N9 C50 1.368(3) . ?
N10 N11 1.348(3) . ?
N11 C51 1.348(3) . ?
N11 C52 1.475(3) . ?
N12 N13 1.311(3) . ?
N12 C41 1.367(3) . ?
N13 N14 1.340(3) . ?
N14 C42 1.348(3) . ?
N14 C43 1.475(3) . ?
N15 C66 1.339(3) . ?
N15 C64 1.372(3) . ?
N16 C77 1.345(4) . ?
N16 C75 1.370(4) . ?
C1 C2 1.371(3) . ?
C1 C10 1.446(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.513(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.383(4) . ?
C4 C5 1.390(3) . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.368(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.509(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.379(4) . ?
C13 C18 1.380(4) . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.363(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.359(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.393(4) . ?
C19 C25 1.395(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(4) . ?
C22 H22 0.9500 . ?
C23 C25 1.417(3) . ?
C23 C24 1.460(4) . ?
C24 C29 1.403(4) . ?
C26 C27 1.378(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.369(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.394(3) . ?
C30 C36 1.397(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.401(3) . ?
C33 H33 0.9500 . ?
C34 C36 1.412(3) . ?
C34 C35 1.460(3) . ?
C35 C40 1.395(3) . ?
C37 C38 1.377(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.372(3) . ?
C41 C50 1.449(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.512(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C46 1.386(4) . ?
C44 C45 1.391(4) . ?
C45 C49 1.393(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.390(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.368(5) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.368(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.506(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.386(4) . ?
C53 C58 1.387(4) . ?
C54 C55 1.363(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.378(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.396(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.392(4) . ?
C59 C65 1.398(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.381(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.373(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.401(3) . ?
C62 H62 0.9500 . ?
C63 C65 1.405(3) . ?
C63 C64 1.466(4) . ?
C64 C67 1.387(4) . ?
C66 C69 1.378(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.375(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.387(4) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C76 1.392(4) . ?
C70 C71 1.400(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.381(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.366(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.401(4) . ?
C73 H73 0.9500 . ?
C74 C76 1.414(4) . ?
C74 C75 1.456(4) . ?
C75 C78 1.394(4) . ?
C77 C80 1.379(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.381(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.358(6) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?

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
C36 Ir1 C25 88.97(9) . . ?
C36 Ir1 N8 80.21(9) . . ?
C25 Ir1 N8 96.12(9) . . ?
C36 Ir1 N7 95.92(9) . . ?
C25 Ir1 N7 80.63(9) . . ?
N8 Ir1 N7 175.03(7) . . ?
C36 Ir1 N4 95.96(8) . . ?
C25 Ir1 N4 173.28(8) . . ?
N8 Ir1 N4 89.24(7) . . ?
N7 Ir1 N4 94.28(8) . . ?
C36 Ir1 N1 171.08(8) . . ?
C25 Ir1 N1 99.55(8) . . ?
N8 Ir1 N1 96.13(7) . . ?
N7 Ir1 N1 88.14(7) . . ?
N4 Ir1 N1 75.77(7) . . ?
C65 Ir2 C76 87.30(9) . . ?
C65 Ir2 N16 92.18(9) . . ?
C76 Ir2 N16 80.98(10) . . ?
C65 Ir2 N15 80.79(9) . . ?
C76 Ir2 N15 95.52(9) . . ?
N16 Ir2 N15 172.33(8) . . ?
C65 Ir2 N12 173.52(8) . . ?
C76 Ir2 N12 98.67(8) . . ?
N16 Ir2 N12 91.24(8) . . ?
N15 Ir2 N12 96.05(8) . . ?
C65 Ir2 N9 98.93(8) . . ?
C76 Ir2 N9 172.81(8) . . ?
N16 Ir2 N9 95.13(9) . . ?
N15 Ir2 N9 89.04(8) . . ?
N12 Ir2 N9 75.27(7) . . ?
F1 P1 F3 179.02(14) . . ?
F1 P1 F4 88.83(16) . . ?
F3 P1 F4 91.89(15) . . ?
F1 P1 F2 90.90(16) . . ?
F3 P1 F2 88.37(15) . . ?
F4 P1 F2 178.99(13) . . ?
F1 P1 F6 90.01(11) . . ?
F3 P1 F6 90.65(11) . . ?
F4 P1 F6 90.09(10) . . ?
F2 P1 F6 90.89(10) . . ?
F1 P1 F5 89.78(11) . . ?
F3 P1 F5 89.56(10) . . ?
F4 P1 F5 89.81(10) . . ?
F2 P1 F5 89.21(11) . . ?
F6 P1 F5 179.77(12) . . ?
F11 P2 F7 179.30(11) . . ?
F11 P2 F10 89.42(11) . . ?
F7 P2 F10 91.02(12) . . ?
F11 P2 F8 90.19(11) . . ?
F7 P2 F8 89.37(12) . . ?
F10 P2 F8 179.59(14) . . ?
F11 P2 F12 90.51(10) . . ?
F7 P2 F12 90.04(10) . . ?
F10 P2 F12 89.72(11) . . ?
F8 P2 F12 90.41(12) . . ?
F11 P2 F9 89.88(10) . . ?
F7 P2 F9 89.59(10) . . ?
F10 P2 F9 89.43(11) . . ?
F8 P2 F9 90.44(11) . . ?
F12 P2 F9 179.06(12) . . ?
N2 N1 C1 110.39(18) . . ?
N2 N1 Ir1 134.47(15) . . ?
C1 N1 Ir1 115.12(15) . . ?
N1 N2 N3 105.33(18) . . ?
C2 N3 N2 112.20(18) . . ?
C2 N3 C3 127.4(2) . . ?
N2 N3 C3 120.4(2) . . ?
N5 N4 C10 109.95(19) . . ?
N5 N4 Ir1 133.07(15) . . ?
C10 N4 Ir1 116.42(15) . . ?
N4 N5 N6 105.76(18) . . ?
N5 N6 C11 112.0(2) . . ?
N5 N6 C12 119.63(19) . . ?
C11 N6 C12 128.4(2) . . ?
C26 N7 C24 119.7(2) . . ?
C26 N7 Ir1 124.76(19) . . ?
C24 N7 Ir1 115.54(17) . . ?
C37 N8 C35 119.5(2) . . ?
C37 N8 Ir1 124.59(16) . . ?
C35 N8 Ir1 115.87(15) . . ?
N10 N9 C50 110.60(19) . . ?
N10 N9 Ir2 133.28(15) . . ?
C50 N9 Ir2 116.08(16) . . ?
N9 N10 N11 105.17(19) . . ?
N10 N11 C51 112.3(2) . . ?
N10 N11 C52 119.9(2) . . ?
C51 N11 C52 127.6(2) . . ?
N13 N12 C41 110.00(19) . . ?
N13 N12 Ir2 133.51(15) . . ?
C41 N12 Ir2 116.49(15) . . ?
N12 N13 N14 106.05(19) . . ?
N13 N14 C42 112.0(2) . . ?
N13 N14 C43 119.4(2) . . ?
C42 N14 C43 128.3(2) . . ?
C66 N15 C64 119.3(2) . . ?
C66 N15 Ir2 125.66(17) . . ?
C64 N15 Ir2 115.00(16) . . ?
C77 N16 C75 120.3(3) . . ?
C77 N16 Ir2 124.2(2) . . ?
C75 N16 Ir2 115.10(19) . . ?
N1 C1 C2 107.4(2) . . ?
N1 C1 C10 116.83(19) . . ?
C2 C1 C10 135.8(2) . . ?
N3 C2 C1 104.7(2) . . ?
N3 C2 H2 127.7 . . ?
C1 C2 H2 127.7 . . ?
N3 C3 C4 113.1(2) . . ?
N3 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N3 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C9 C4 C5 118.8(2) . . ?
C9 C4 C3 119.9(2) . . ?
C5 C4 C3 121.3(2) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 119.7(3) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C8 120.6(3) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 N4 107.6(2) . . ?
C11 C10 C1 136.8(2) . . ?
N4 C10 C1 115.6(2) . . ?
N6 C11 C10 104.7(2) . . ?
N6 C11 H11 127.6 . . ?
C10 C11 H11 127.6 . . ?
N6 C12 C13 114.0(2) . . ?
N6 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
N6 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C18 117.6(3) . . ?
C14 C13 C12 124.3(2) . . ?
C18 C13 C12 118.1(2) . . ?
C13 C14 C15 121.2(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 120.7(3) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C25 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C25 C19 H19 119.4 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C25 121.2(3) . . ?
C22 C23 C24 123.2(3) . . ?
C25 C23 C24 115.4(2) . . ?
N7 C24 C29 119.6(3) . . ?
N7 C24 C23 114.0(2) . . ?
C29 C24 C23 126.3(3) . . ?
C19 C25 C23 117.3(2) . . ?
C19 C25 Ir1 128.40(19) . . ?
C23 C25 Ir1 114.27(19) . . ?
N7 C26 C27 122.4(3) . . ?
N7 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C28 C27 C26 118.3(3) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C24 119.2(3) . . ?
C28 C29 H29 120.4 . . ?
C24 C29 H29 120.4 . . ?
C31 C30 C36 120.6(2) . . ?
C31 C30 H30 119.7 . . ?
C36 C30 H30 119.7 . . ?
C32 C31 C30 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 C31 119.7(2) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 119.9(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C36 121.1(2) . . ?
C33 C34 C35 123.8(2) . . ?
C36 C34 C35 115.09(19) . . ?
N8 C35 C40 119.7(2) . . ?
N8 C35 C34 113.8(2) . . ?
C40 C35 C34 126.5(2) . . ?
C30 C36 C34 117.8(2) . . ?
C30 C36 Ir1 127.75(18) . . ?
C34 C36 Ir1 114.50(17) . . ?
N8 C37 C38 122.6(2) . . ?
N8 C37 H37 118.7 . . ?
C38 C37 H37 118.7 . . ?
C37 C38 C39 118.4(3) . . ?
C37 C38 H38 120.8 . . ?
C39 C38 H38 120.8 . . ?
C40 C39 C38 119.5(3) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C35 120.2(2) . . ?
C39 C40 H40 119.9 . . ?
C35 C40 H40 119.9 . . ?
N12 C41 C42 107.5(2) . . ?
N12 C41 C50 115.7(2) . . ?
C42 C41 C50 136.7(2) . . ?
N14 C42 C41 104.4(2) . . ?
N14 C42 H42 127.8 . . ?
C41 C42 H42 127.8 . . ?
N14 C43 C44 112.5(2) . . ?
N14 C43 H43A 109.1 . . ?
C44 C43 H43A 109.1 . . ?
N14 C43 H43B 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C46 C44 C45 117.4(3) . . ?
C46 C44 C43 120.1(3) . . ?
C45 C44 C43 122.3(3) . . ?
C44 C45 C49 121.9(3) . . ?
C44 C45 H45 119.1 . . ?
C49 C45 H45 119.1 . . ?
C44 C46 C47 121.3(4) . . ?
C44 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C46 C47 C48 119.8(4) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C45 119.5(4) . . ?
C48 C49 H49 120.2 . . ?
C45 C49 H49 120.2 . . ?
C51 C50 N9 107.3(2) . . ?
C51 C50 C41 136.5(2) . . ?
N9 C50 C41 116.1(2) . . ?
N11 C51 C50 104.7(2) . . ?
N11 C51 H51 127.7 . . ?
C50 C51 H51 127.7 . . ?
N11 C52 C53 110.5(2) . . ?
N11 C52 H52A 109.6 . . ?
C53 C52 H52A 109.6 . . ?
N11 C52 H52B 109.6 . . ?
C53 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C54 C53 C58 119.7(3) . . ?
C54 C53 C52 119.5(3) . . ?
C58 C53 C52 120.8(3) . . ?
C55 C54 C53 121.2(4) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C54 C55 C56 119.1(4) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
C57 C56 C55 121.1(4) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C56 C57 C58 119.4(4) . . ?
C56 C57 H57 120.3 . . ?
C58 C57 H57 120.3 . . ?
C53 C58 C57 119.5(4) . . ?
C53 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C60 C59 C65 121.1(3) . . ?
C60 C59 H59 119.4 . . ?
C65 C59 H59 119.4 . . ?
C61 C60 C59 120.4(3) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C62 C61 C60 120.1(3) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C63 119.7(3) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C62 C63 C65 121.4(2) . . ?
C62 C63 C64 123.3(2) . . ?
C65 C63 C64 115.3(2) . . ?
N15 C64 C67 119.9(2) . . ?
N15 C64 C63 114.1(2) . . ?
C67 C64 C63 126.0(2) . . ?
C59 C65 C63 117.2(2) . . ?
C59 C65 Ir2 128.28(19) . . ?
C63 C65 Ir2 114.49(17) . . ?
N15 C66 C69 122.7(2) . . ?
N15 C66 H66 118.6 . . ?
C69 C66 H66 118.6 . . ?
C68 C67 C64 120.1(3) . . ?
C68 C67 H67 120.0 . . ?
C64 C67 H67 120.0 . . ?
C67 C68 C69 119.7(3) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C66 C69 C68 118.3(3) . . ?
C66 C69 H69 120.9 . . ?
C68 C69 H69 120.9 . . ?
C76 C70 C71 121.1(3) . . ?
C76 C70 H70 119.4 . . ?
C71 C70 H70 119.4 . . ?
C72 C71 C70 120.3(3) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C73 C72 C71 120.2(3) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C72 C73 C74 120.0(3) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C76 121.2(3) . . ?
C73 C74 C75 123.6(3) . . ?
C76 C74 C75 115.2(2) . . ?
N16 C75 C78 118.7(3) . . ?
N16 C75 C74 114.5(2) . . ?
C78 C75 C74 126.6(3) . . ?
C70 C76 C74 117.2(2) . . ?
C70 C76 Ir2 128.68(19) . . ?
C74 C76 Ir2 114.1(2) . . ?
N16 C77 C80 122.0(4) . . ?
N16 C77 H77 119.0 . . ?
C80 C77 H77 119.0 . . ?
C79 C78 C75 119.7(4) . . ?
C79 C78 H78 120.1 . . ?
C75 C78 H78 120.1 . . ?
C80 C79 C78 120.8(4) . . ?
C80 C79 H79 119.6 . . ?
C78 C79 H79 119.6 . . ?
C79 C80 C77 118.3(4) . . ?
C79 C80 H80 120.8 . . ?
C77 C80 H80 120.8 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.095
_database_code_depnum_ccdc_archive 'CCDC 938366'