# Attachment 'PNNIRCH3THF.cif'

data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222

_publ_contact_author_name        'Paul Willard'
_publ_contact_author_address     
;Brown University
Department of Chemistry
Providence, RI
;
_publ_contact_author_email       'Paul Williard@brown.edu'
_publ_contact_author_phone       ?
_publ_contact_author_fax         ?
loop_
_publ_author_name
_publ_author_address
N.Leonard
;Brown University
Department of Chemistry
Providence, RI
;
P.Willard
;Brown University
Department of Chemistry
Providence, RI
;
W.Bernskoetter
;Brown University
Department of Chemistry
Providence, RI
;
_audit_creation_method           'APEX2 v2010.9-1'

_publ_section_title              
;
;
_publ_section_abstract           
;
;
_publ_section_references         
;
;
_publ_section_comment            
;
;

data_wb3_0ma
_database_code_depnum_ccdc_archive 'CCDC 806967'
#TrackingRef '1-Me2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H29 Ir N2 P'
_chemical_formula_weight         568.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   16.679(5)
_cell_length_b                   15.389(5)
_cell_length_c                   17.057(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4378(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9190
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.64

_exptl_crystal_description       diamond
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2232
_exptl_absorpt_coefficient_mu    6.184
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.2584
_exptl_absorpt_correction_T_max  0.2584
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26660
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         29.04
_reflns_number_total             5481
_reflns_number_gt                4345
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0712P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5481
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1043(4) 0.5811(3) 1.0230(3) 0.0304(12) Uani 1 1 d . . .
H1C H 0.0516 0.5962 1.0032 0.036 Uiso 1 1 calc R . .
H1D H 0.1400 0.6299 1.0144 0.036 Uiso 1 1 calc R . .
C2 C 0.0996(3) 0.5601(4) 1.1098(3) 0.0304(12) Uani 1 1 d . . .
H2A H 0.0968 0.6138 1.1395 0.037 Uiso 1 1 calc R . .
H2B H 0.0511 0.5273 1.1201 0.037 Uiso 1 1 calc R . .
C3 C 0.2441(4) 0.5634(4) 1.1321(3) 0.0372(13) Uani 1 1 d . . .
H3A H 0.2361 0.6156 1.1620 0.056 Uiso 1 1 calc R . .
H3B H 0.2550 0.5782 1.0785 0.056 Uiso 1 1 calc R . .
H3C H 0.2887 0.5317 1.1533 0.056 Uiso 1 1 calc R . .
C4 C 0.1590(4) 0.4831(4) 1.2188(3) 0.0437(15) Uani 1 1 d . . .
H4A H 0.2031 0.4475 1.2354 0.066 Uiso 1 1 calc R . .
H4B H 0.1099 0.4509 1.2237 0.066 Uiso 1 1 calc R . .
H4C H 0.1563 0.5342 1.2510 0.066 Uiso 1 1 calc R . .
C5 C 0.1204(3) 0.4957(3) 0.9022(3) 0.0229(10) Uani 1 1 d . . .
C6 C 0.0886(3) 0.5621(3) 0.8551(3) 0.0293(11) Uani 1 1 d . . .
H6 H 0.0806 0.6172 0.8760 0.035 Uiso 1 1 calc R . .
C7 C 0.0691(3) 0.5458(3) 0.7776(3) 0.0326(12) Uani 1 1 d . . .
H7 H 0.0473 0.5901 0.7472 0.039 Uiso 1 1 calc R . .
C8 C 0.0814(3) 0.4643(4) 0.7442(3) 0.0328(12) Uani 1 1 d . . .
H8 H 0.0669 0.4536 0.6925 0.039 Uiso 1 1 calc R . .
C9 C 0.1159(4) 0.3985(3) 0.7899(3) 0.0293(12) Uani 1 1 d . . .
H9 H 0.1246 0.3437 0.7685 0.035 Uiso 1 1 calc R . .
C10 C 0.1372(3) 0.4148(3) 0.8670(3) 0.0222(10) Uani 1 1 d . . .
C11 C 0.2861(3) 0.3189(3) 0.8865(3) 0.0214(9) Uani 1 1 d . . .
C12 C 0.3567(3) 0.3442(3) 0.9243(3) 0.0245(10) Uani 1 1 d . . .
H12 H 0.3542 0.3701 0.9735 0.029 Uiso 1 1 calc R . .
C13 C 0.4309(3) 0.3307(3) 0.8888(3) 0.0307(11) Uani 1 1 d . . .
H13 H 0.4777 0.3470 0.9146 0.037 Uiso 1 1 calc R . .
C14 C 0.4353(3) 0.2927(3) 0.8147(3) 0.0291(11) Uani 1 1 d . . .
H14 H 0.4849 0.2840 0.7909 0.035 Uiso 1 1 calc R . .
C15 C 0.3659(3) 0.2680(3) 0.7766(3) 0.0307(11) Uani 1 1 d . . .
H15 H 0.3684 0.2434 0.7269 0.037 Uiso 1 1 calc R . .
C16 C 0.2922(3) 0.2800(3) 0.8128(3) 0.0266(10) Uani 1 1 d . . .
H16 H 0.2458 0.2617 0.7875 0.032 Uiso 1 1 calc R . .
C17 C 0.1383(3) 0.2351(3) 0.9196(3) 0.0238(10) Uani 1 1 d . . .
C18 C 0.0549(3) 0.2320(3) 0.9107(3) 0.0306(11) Uani 1 1 d . . .
C19 C 0.0162(4) 0.1509(4) 0.9084(4) 0.0402(14) Uani 1 1 d . . .
H19 H -0.0391 0.1484 0.9022 0.048 Uiso 1 1 calc R . .
C20 C 0.0597(4) 0.0751(4) 0.9153(4) 0.0432(15) Uani 1 1 d . . .
H20 H 0.0336 0.0217 0.9139 0.052 Uiso 1 1 calc R . .
C21 C 0.1421(4) 0.0781(4) 0.9244(4) 0.0417(15) Uani 1 1 d . . .
H21 H 0.1711 0.0268 0.9291 0.050 Uiso 1 1 calc R . .
C22 C 0.1809(3) 0.1565(3) 0.9265(4) 0.0335(13) Uani 1 1 d . . .
H22 H 0.2363 0.1578 0.9325 0.040 Uiso 1 1 calc R . .
C23 C 0.1237(4) 0.3073(4) 1.1021(4) 0.0428(15) Uani 1 1 d . . .
H23A H 0.1213 0.3188 1.1573 0.064 Uiso 1 1 calc R . .
H23B H 0.1519 0.2538 1.0932 0.064 Uiso 1 1 calc R . .
H23C H 0.0703 0.3026 1.0816 0.064 Uiso 1 1 calc R . .
C24 C 0.2758(4) 0.3471(4) 1.1082(3) 0.0408(14) Uani 1 1 d . . .
H24A H 0.3213 0.3851 1.1107 0.049 Uiso 1 1 calc R . .
H24B H 0.2906 0.2943 1.0820 0.049 Uiso 1 1 calc R . .
H24C H 0.2578 0.3339 1.1603 0.049 Uiso 1 1 calc R . .
Ir1 Ir 0.183223(12) 0.408014(12) 1.046078(11) 0.02044(10) Uani 1 1 d . . .
N1 N 0.1346(3) 0.5042(3) 0.9828(2) 0.0234(9) Uani 1 1 d . . .
N2 N 0.1707(3) 0.5087(3) 1.1360(3) 0.0291(10) Uani 1 1 d . . .
P1 P 0.18870(7) 0.33885(8) 0.93316(8) 0.0203(3) Uani 1 1 d . . .

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
C1 0.040(3) 0.020(3) 0.031(3) -0.002(2) -0.001(3) 0.007(2)
C2 0.035(3) 0.029(3) 0.027(3) -0.004(2) 0.005(2) 0.005(2)
C3 0.033(3) 0.041(3) 0.038(3) -0.011(3) -0.005(3) -0.003(3)
C4 0.062(4) 0.041(3) 0.028(3) -0.003(2) -0.004(3) 0.007(3)
C5 0.023(2) 0.021(2) 0.025(2) 0.0036(18) -0.003(2) 0.0037(19)
C6 0.034(3) 0.019(2) 0.035(3) 0.006(2) 0.001(2) 0.004(2)
C7 0.036(3) 0.034(3) 0.028(3) 0.016(2) -0.006(2) 0.001(2)
C8 0.031(3) 0.039(3) 0.028(3) 0.007(2) -0.002(2) 0.003(2)
C9 0.032(3) 0.029(3) 0.027(3) -0.001(2) -0.001(2) 0.000(2)
C10 0.022(3) 0.024(2) 0.021(2) 0.0019(17) 0.000(2) -0.0002(18)
C11 0.024(2) 0.015(2) 0.025(2) 0.0023(17) 0.001(2) 0.0023(18)
C12 0.025(3) 0.019(2) 0.030(3) -0.0037(19) -0.001(2) 0.0007(19)
C13 0.035(3) 0.020(2) 0.038(3) 0.002(2) -0.001(2) -0.003(2)
C14 0.030(3) 0.019(2) 0.038(3) 0.001(2) 0.007(2) 0.005(2)
C15 0.040(3) 0.022(2) 0.031(3) 0.001(2) 0.002(2) 0.004(2)
C16 0.028(3) 0.020(2) 0.032(3) 0.001(2) -0.006(2) 0.001(2)
C17 0.033(3) 0.016(2) 0.022(2) -0.0007(18) -0.001(2) 0.0004(19)
C18 0.024(3) 0.035(3) 0.033(3) -0.003(2) -0.001(2) -0.004(2)
C19 0.033(3) 0.043(3) 0.045(4) -0.005(3) -0.002(3) -0.011(3)
C20 0.056(4) 0.031(3) 0.043(4) -0.008(3) 0.001(3) -0.020(3)
C21 0.056(4) 0.020(3) 0.048(4) 0.009(2) -0.010(3) -0.005(3)
C22 0.038(3) 0.017(3) 0.045(3) 0.001(2) -0.005(2) -0.001(2)
C23 0.055(4) 0.029(3) 0.044(4) 0.004(2) 0.012(3) -0.009(3)
C24 0.035(3) 0.053(4) 0.034(3) 0.000(3) 0.001(3) 0.018(3)
Ir1 0.02338(16) 0.01827(14) 0.01967(15) 0.00083(6) -0.00167(7) 0.00165(6)
N1 0.032(2) 0.0162(19) 0.022(2) 0.0015(15) -0.0026(18) 0.0013(16)
N2 0.031(2) 0.030(2) 0.027(2) -0.0083(18) -0.0054(18) 0.0044(18)
P1 0.0235(6) 0.0156(6) 0.0217(6) 0.0009(5) -0.0027(5) 0.0012(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.458(6) . ?
C1 C2 1.516(7) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 N2 1.494(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.488(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 N2 1.478(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 N1 1.400(6) . ?
C5 C10 1.411(6) . ?
C5 C6 1.405(6) . ?
C6 C7 1.384(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.401(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(7) . ?
C9 H9 0.9300 . ?
C10 P1 1.838(5) . ?
C11 C12 1.398(7) . ?
C11 C16 1.395(7) . ?
C11 P1 1.835(5) . ?
C12 C13 1.394(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.407(7) . ?
C17 C18 1.400(7) . ?
C17 P1 1.819(5) . ?
C18 C19 1.406(7) . ?
C19 C20 1.379(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 Ir1 2.074(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 Ir1 2.094(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
Ir1 N1 2.004(4) . ?
Ir1 N2 2.191(4) . ?
Ir1 P1 2.2024(15) . ?

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
N1 C1 C2 107.8(4) . . ?
N1 C1 H1C 110.2 . . ?
C2 C1 H1C 110.2 . . ?
N1 C1 H1D 110.2 . . ?
C2 C1 H1D 110.2 . . ?
H1C C1 H1D 108.5 . . ?
N2 C2 C1 111.4(4) . . ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C10 117.9(4) . . ?
N1 C5 C6 123.9(4) . . ?
C10 C5 C6 118.2(5) . . ?
C7 C6 C5 120.2(5) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 121.3(5) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 118.9(5) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C5 120.9(4) . . ?
C9 C10 P1 126.0(4) . . ?
C5 C10 P1 113.1(4) . . ?
C12 C11 C16 118.3(5) . . ?
C12 C11 P1 119.9(4) . . ?
C16 C11 P1 121.8(4) . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 119.8(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 121.5(5) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C22 C17 C18 118.7(4) . . ?
C22 C17 P1 120.7(4) . . ?
C18 C17 P1 120.1(4) . . ?
C19 C18 C17 119.3(5) . . ?
C20 C19 C18 120.5(6) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.3(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.1(6) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 121.1(5) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
Ir1 C23 H23A 109.5 . . ?
Ir1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Ir1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Ir1 C24 H24A 109.5 . . ?
Ir1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Ir1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 Ir1 C23 127.3(2) . . ?
N1 Ir1 C24 154.4(2) . . ?
C23 Ir1 C24 77.6(3) . . ?
N1 Ir1 N2 79.40(17) . . ?
C23 Ir1 N2 99.2(2) . . ?
C24 Ir1 N2 91.9(2) . . ?
N1 Ir1 P1 84.41(12) . . ?
C23 Ir1 P1 93.52(18) . . ?
C24 Ir1 P1 101.27(16) . . ?
N2 Ir1 P1 163.39(13) . . ?
C5 N1 C1 118.6(4) . . ?
C5 N1 Ir1 121.9(3) . . ?
C1 N1 Ir1 119.1(3) . . ?
C2 N2 C3 109.9(5) . . ?
C2 N2 C4 108.8(4) . . ?
C3 N2 C4 107.6(4) . . ?
C2 N2 Ir1 103.9(3) . . ?
C3 N2 Ir1 106.8(3) . . ?
C4 N2 Ir1 119.5(4) . . ?
C17 P1 C11 101.9(2) . . ?
C17 P1 C10 105.3(2) . . ?
C11 P1 C10 104.7(2) . . ?
C17 P1 Ir1 121.09(16) . . ?
C11 P1 Ir1 119.80(16) . . ?
C10 P1 Ir1 102.15(16) . . ?

_diffrn_measured_fraction_theta_max 0.938
_diffrn_reflns_theta_full        29.04
_diffrn_measured_fraction_theta_full 0.938
_refine_diff_density_max         2.483
_refine_diff_density_min         -4.246
_refine_diff_density_rms         0.255

data_I
_database_code_depnum_ccdc_archive 'CCDC 806968'
#TrackingRef 'PNNIRCH3THF.cif'

_chemical_name_systematic        ?
_chemical_name_common            wb12nov10
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H35 I Ir N2 O P'
_chemical_formula_iupac          ?
_chemical_formula_weight         753.64

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   10.255(5)
_cell_length_b                   16.564(8)
_cell_length_c                   15.548(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.231(6)
_cell_angle_gamma                90
_cell_volume                     2614.(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3204
_cell_measurement_theta_min      2.4592
_cell_measurement_theta_max      23.0598
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       diamond
_exptl_crystal_colour            'clear pale gold'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456

_exptl_absorpt_coefficient_mu    6.373
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.4274
_exptl_absorpt_correction_T_max  0.7449

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Apex 1K'
_diffrn_measurement_method       'Mo K\a'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            13073
_diffrn_reflns_av_R_equivalents  0.1295
_diffrn_reflns_av_sigmaI/netI    0.1221
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_full        23.25
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_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             3720
_reflns_number_gt                2701
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0812
_refine_ls_wR_factor_gt          0.2085
_refine_ls_wR_factor_ref         0.2387
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_number_reflns         3720
_refine_ls_number_parameters     301
_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^)+(0.1578P)^2^+0.0000P] 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          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.805
_refine_diff_density_min         -2.041
_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'
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'
I I -0.4742 1.8119 '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 v2008, 7, 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
C C1 0.1845(17) 0.1889(10) 0.9848(11) 0.028(4) Uani d . 1 . .
C C2 0.2844(17) 0.2190(11) 1.0496(11) 0.031(4) Uani d . 1 . .
H H2 0.3207 0.2711 1.0435 0.038 Uiso calc R 1 . .
C C3 0.329(2) 0.1720(13) 1.1222(14) 0.050(6) Uani d . 1 . .
H H3 0.3935 0.1931 1.1664 0.06 Uiso calc R 1 . .
C C4 0.281(2) 0.0949(12) 1.1305(12) 0.042(5) Uani d . 1 . .
H H4 0.3122 0.0634 1.1803 0.051 Uiso calc R 1 . .
C C5 0.1879(18) 0.0638(11) 1.0669(13) 0.044(5) Uani d . 1 . .
H H5 0.1545 0.0109 1.0728 0.052 Uiso calc R 1 . .
C C6 0.1419(18) 0.1099(11) 0.9931(11) 0.033(4) Uani d . 1 . .
H H6 0.0807 0.0869 0.9481 0.039 Uiso calc R 1 . .
C C7 0.0118(16) 0.3242(10) 0.9465(12) 0.027(4) Uani d . 1 . .
C C8 0.055(2) 0.3619(12) 1.0257(13) 0.043(5) Uani d . 1 . .
H H8 0.1399 0.3498 1.0555 0.052 Uiso calc R 1 . .
C C9 -0.023(3) 0.4161(12) 1.0618(16) 0.061(7) Uani d . 1 . .
H H9 0.0095 0.4435 1.1142 0.073 Uiso calc R 1 . .
C C10 -0.145(3) 0.4297(14) 1.022(3) 0.087(11) Uani d . 1 . .
H H10 -0.1998 0.4652 1.0488 0.104 Uiso calc R 1 . .
C C11 -0.196(2) 0.3949(15) 0.944(2) 0.068(8) Uani d . 1 . .
H H11 -0.2822 0.4072 0.9166 0.081 Uiso calc R 1 . .
C C12 -0.117(2) 0.3411(13) 0.9050(15) 0.049(5) Uani d . 1 . .
H H12 -0.1491 0.3161 0.8512 0.059 Uiso calc R 1 . .
C C13 0.0152(18) 0.1952(9) 0.8225(12) 0.031(4) Uani d . 1 . .
C C14 -0.0995(19) 0.1557(12) 0.8352(13) 0.042(5) Uani d . 1 . .
H H14 -0.13 0.1625 0.8897 0.051 Uiso calc R 1 . .
C C15 -0.173(3) 0.1067(14) 0.7737(19) 0.072(8) Uani d . 1 . .
H H15 -0.2553 0.0844 0.7835 0.087 Uiso calc R 1 . .
C C16 -0.123(2) 0.0925(12) 0.6991(17) 0.060(7) Uani d . 1 . .
H H16 -0.1682 0.0555 0.6585 0.072 Uiso calc R 1 . .
C C17 -0.009(2) 0.1295(12) 0.6792(14) 0.056(7) Uani d . 1 . .
H H17 0.0223 0.117 0.626 0.068 Uiso calc R 1 . .
C C18 0.062(2) 0.1851(11) 0.7366(15) 0.050(7) Uani d . 1 . .
C C19 0.215(2) 0.2246(16) 0.6392(14) 0.061(7) Uani d . 1 . .
H H19A 0.141 0.2151 0.592 0.074 Uiso calc R 1 . .
H H19B 0.2768 0.1786 0.6406 0.074 Uiso calc R 1 . .
C C20 0.285(2) 0.3024(18) 0.6223(14) 0.072(8) Uani d . 1 . .
H H20A 0.3412 0.2932 0.5763 0.086 Uiso calc R 1 . .
H H20B 0.2195 0.3444 0.6015 0.086 Uiso calc R 1 . .
C C21 0.500(2) 0.2887(15) 0.7111(13) 0.060(7) Uani d . 1 . .
H H21A 0.4845 0.2305 0.7041 0.09 Uiso calc R 1 . .
H H21B 0.5498 0.2994 0.7685 0.09 Uiso calc R 1 . .
H H21C 0.5492 0.3082 0.6659 0.09 Uiso calc R 1 . .
C C22 0.404(3) 0.4200(16) 0.6902(17) 0.080(8) Uani d . 1 . .
H H22A 0.4698 0.4379 0.7386 0.12 Uiso calc R 1 . .
H H22B 0.3246 0.4531 0.6882 0.12 Uiso calc R 1 . .
H H22C 0.4402 0.4258 0.6355 0.12 Uiso calc R 1 . .
C C23 0.528(2) 0.1946(11) 0.9124(15) 0.051(6) Uani d . 1 . .
H H23A 0.5211 0.2297 0.9631 0.062 Uiso calc R 1 . .
H H23B 0.6003 0.2145 0.8823 0.062 Uiso calc R 1 . .
C C24 0.551(2) 0.1096(12) 0.9399(15) 0.056(6) Uani d . 1 . .
H H24A 0.6369 0.0912 0.9259 0.067 Uiso calc R 1 . .
H H24B 0.5517 0.1052 1.0035 0.067 Uiso calc R 1 . .
C C25 0.446(2) 0.0589(13) 0.8950(15) 0.060(6) Uani d . 1 . .
H H25A 0.3871 0.0392 0.9357 0.072 Uiso calc R 1 . .
H H25B 0.483 0.012 0.8673 0.072 Uiso calc R 1 . .
C C26 0.374(2) 0.1135(11) 0.8285(13) 0.042(5) Uani d . 1 . .
H H26A 0.4013 0.1028 0.771 0.051 Uiso calc R 1 . .
H H26B 0.2779 0.104 0.824 0.051 Uiso calc R 1 . .
C C27 0.134(2) 0.3960(11) 0.7747(12) 0.042(5) Uani d . 1 . .
H H27A 0.0752 0.3803 0.7219 0.062 Uiso calc R 1 . .
H H27B 0.1839 0.4441 0.7629 0.062 Uiso calc R 1 . .
H H27C 0.0811 0.408 0.821 0.062 Uiso calc R 1 . .
I I1 0.40667(11) 0.40249(7) 0.92551(8) 0.0353(4) Uani d . 1 . .
Ir Ir1 0.26165(6) 0.30294(4) 0.81321(4) 0.0279(3) Uani d . 1 . .
N N1 0.3697(19) 0.3315(12) 0.7034(11) 0.054(5) Uani d . 1 . .
N N2 0.1656(17) 0.2310(9) 0.7217(9) 0.039(4) Uani d . 1 . .
O O2 0.4032(12) 0.1930(7) 0.8533(9) 0.038(3) Uani d . 1 . .
P P1 0.1190(4) 0.2557(3) 0.8955(3) 0.0274(10) Uani d . 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
C1 0.024(10) 0.029(10) 0.032(10) 0.004(8) 0.011(8) 0.004(7)
C2 0.028(10) 0.027(10) 0.038(11) 0.011(8) 0.001(8) 0.000(8)
C3 0.042(12) 0.047(13) 0.053(13) 0.001(10) -0.021(10) -0.009(11)
C4 0.049(12) 0.040(12) 0.034(11) 0.003(10) -0.009(9) 0.016(9)
C5 0.036(11) 0.025(10) 0.067(14) -0.008(9) -0.003(10) 0.012(10)
C6 0.039(11) 0.026(10) 0.033(10) 0.011(8) 0.005(8) 0.006(8)
C7 0.026(10) 0.013(8) 0.043(11) 0.003(7) 0.012(8) 0.013(8)
C8 0.056(13) 0.037(12) 0.041(11) -0.006(10) 0.025(10) 0.000(9)
C9 0.084(19) 0.030(12) 0.084(17) 0.000(12) 0.063(15) -0.015(11)
C10 0.06(2) 0.019(12) 0.20(4) 0.006(13) 0.08(2) 0.019(17)
C11 0.026(12) 0.039(14) 0.15(3) 0.012(11) 0.040(15) 0.041(16)
C12 0.041(13) 0.045(13) 0.061(14) 0.014(11) 0.005(10) 0.012(11)
C13 0.036(11) 0.012(9) 0.041(11) -0.006(8) -0.009(9) 0.003(7)
C14 0.047(13) 0.034(11) 0.046(12) -0.005(10) 0.004(10) 0.006(9)
C15 0.068(17) 0.043(14) 0.09(2) -0.007(13) -0.043(16) 0.033(14)
C16 0.070(17) 0.029(12) 0.067(16) -0.032(12) -0.042(14) 0.004(11)
C17 0.089(18) 0.025(11) 0.043(12) 0.015(12) -0.031(12) -0.011(9)
C18 0.053(14) 0.019(10) 0.063(15) 0.001(10) -0.045(12) -0.002(9)
C19 0.072(17) 0.077(18) 0.031(12) 0.023(14) -0.003(11) -0.010(11)
C20 0.059(16) 0.12(3) 0.033(13) -0.009(15) 0.011(11) 0.023(13)
C21 0.073(17) 0.084(18) 0.025(11) -0.029(14) 0.015(11) 0.003(11)
C22 0.084(19) 0.070(18) 0.081(19) 0.000(15) -0.007(15) 0.027(15)
C23 0.047(13) 0.034(12) 0.063(15) 0.015(10) -0.026(11) -0.003(10)
C24 0.065(15) 0.028(11) 0.066(15) -0.003(11) -0.018(12) -0.013(10)
C25 0.066(15) 0.039(13) 0.069(15) 0.006(12) -0.005(12) 0.024(11)
C26 0.046(12) 0.032(11) 0.048(12) 0.011(9) 0.001(9) -0.014(9)
C27 0.052(13) 0.027(10) 0.042(11) 0.009(9) -0.007(9) 0.002(9)
I1 0.0307(7) 0.0254(7) 0.0485(8) -0.0024(5) 0.0017(6) -0.0019(5)
Ir1 0.0288(5) 0.0254(5) 0.0292(5) 0.0041(3) 0.0033(3) 0.0015(3)
N1 0.064(13) 0.051(11) 0.047(11) 0.016(10) 0.009(9) 0.009(9)
N2 0.054(11) 0.031(9) 0.028(8) 0.006(8) -0.011(7) -0.015(7)
O2 0.028(7) 0.025(7) 0.057(9) 0.002(5) -0.008(6) -0.001(6)
P1 0.025(2) 0.021(2) 0.035(3) 0.001(2) -0.0004(19) 0.000(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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.39(2) ?
C1 C2 . 1.42(2) ?
C1 P1 . 1.827(17) ?
C2 C3 . 1.39(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.38(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.37(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.40(2) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C8 . 1.39(3) ?
C7 C12 . 1.41(3) ?
C7 P1 . 1.837(18) ?
C8 C9 . 1.37(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.33(4) ?
C9 H9 . 0.95 ?
C10 C11 . 1.38(4) ?
C10 H10 . 0.95 ?
C11 C12 . 1.40(3) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 C14 . 1.38(3) ?
C13 C18 . 1.49(3) ?
C13 P1 . 1.755(17) ?
C14 C15 . 1.39(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.35(4) ?
C15 H15 . 0.95 ?
C16 C17 . 1.40(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.41(3) ?
C17 H17 . 0.95 ?
C18 N2 . 1.36(3) ?
C19 N2 . 1.45(3) ?
C19 C20 . 1.52(3) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 N1 . 1.50(3) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 N1 . 1.50(3) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 N1 . 1.53(3) ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 O2 . 1.46(2) ?
C23 C24 . 1.48(3) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.46(3) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.49(3) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 O2 . 1.39(2) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 Ir1 . 2.057(17) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
I1 Ir1 . 2.6900(15) ?
Ir1 N2 . 2.004(14) ?
Ir1 N1 . 2.216(18) ?
Ir1 P1 . 2.220(5) ?
Ir1 O2 . 2.357(11) ?

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
C6 C1 C2 . . 117.9(16) ?
C6 C1 P1 . . 123.7(14) ?
C2 C1 P1 . . 118.4(13) ?
C3 C2 C1 . . 119.9(17) ?
C3 C2 H2 . . 120.1 ?
C1 C2 H2 . . 120.1 ?
C4 C3 C2 . . 120.8(18) ?
C4 C3 H3 . . 119.6 ?
C2 C3 H3 . . 119.6 ?
C5 C4 C3 . . 120.0(17) ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 120.2(17) ?
C4 C5 H5 . . 119.9 ?
C6 C5 H5 . . 119.9 ?
C1 C6 C5 . . 121.0(17) ?
C1 C6 H6 . . 119.5 ?
C5 C6 H6 . . 119.5 ?
C8 C7 C12 . . 118.1(18) ?
C8 C7 P1 . . 121.7(14) ?
C12 C7 P1 . . 120.1(15) ?
C9 C8 C7 . . 122.(2) ?
C9 C8 H8 . . 119.1 ?
C7 C8 H8 . . 119.1 ?
C10 C9 C8 . . 119.(3) ?
C10 C9 H9 . . 120.6 ?
C8 C9 H9 . . 120.6 ?
C9 C10 C11 . . 123.(2) ?
C9 C10 H10 . . 118.4 ?
C11 C10 H10 . . 118.4 ?
C10 C11 C12 . . 119.(2) ?
C10 C11 H11 . . 120.7 ?
C12 C11 H11 . . 120.7 ?
C11 C12 C7 . . 119.(2) ?
C11 C12 H12 . . 120.3 ?
C7 C12 H12 . . 120.3 ?
C14 C13 C18 . . 117.5(17) ?
C14 C13 P1 . . 128.8(16) ?
C18 C13 P1 . . 113.7(14) ?
C13 C14 C15 . . 125.(2) ?
C13 C14 H14 . . 117.7 ?
C15 C14 H14 . . 117.7 ?
C16 C15 C14 . . 117.(2) ?
C16 C15 H15 . . 121.5 ?
C14 C15 H15 . . 121.5 ?
C15 C16 C17 . . 123.(2) ?
C15 C16 H16 . . 118.4 ?
C17 C16 H16 . . 118.4 ?
C16 C17 C18 . . 121.(2) ?
C16 C17 H17 . . 119.5 ?
C18 C17 H17 . . 119.5 ?
N2 C18 C17 . . 127.(2) ?
N2 C18 C13 . . 116.8(15) ?
C17 C18 C13 . . 116.(2) ?
N2 C19 C20 . . 109.1(18) ?
N2 C19 H19A . . 109.9 ?
C20 C19 H19A . . 109.9 ?
N2 C19 H19B . . 109.9 ?
C20 C19 H19B . . 109.9 ?
H19A C19 H19B . . 108.3 ?
N1 C20 C19 . . 110.9(18) ?
N1 C20 H20A . . 109.5 ?
C19 C20 H20A . . 109.5 ?
N1 C20 H20B . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 108.0 ?
N1 C21 H21A . . 109.5 ?
N1 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
N1 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
N1 C22 H22A . . 109.5 ?
N1 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
N1 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
O2 C23 C24 . . 104.5(16) ?
O2 C23 H23A . . 110.8 ?
C24 C23 H23A . . 110.8 ?
O2 C23 H23B . . 110.8 ?
C24 C23 H23B . . 110.8 ?
H23A C23 H23B . . 108.9 ?
C25 C24 C23 . . 109.6(18) ?
C25 C24 H24A . . 109.8 ?
C23 C24 H24A . . 109.8 ?
C25 C24 H24B . . 109.8 ?
C23 C24 H24B . . 109.8 ?
H24A C24 H24B . . 108.2 ?
C24 C25 C26 . . 103.9(17) ?
C24 C25 H25A . . 111.0 ?
C26 C25 H25A . . 111.0 ?
C24 C25 H25B . . 111.0 ?
C26 C25 H25B . . 111.0 ?
H25A C25 H25B . . 109.0 ?
O2 C26 C25 . . 108.4(16) ?
O2 C26 H26A . . 110.0 ?
C25 C26 H26A . . 110.0 ?
O2 C26 H26B . . 110.0 ?
C25 C26 H26B . . 110.0 ?
H26A C26 H26B . . 108.4 ?
Ir1 C27 H27A . . 109.5 ?
Ir1 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
Ir1 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
N2 Ir1 C27 . . 90.6(7) ?
N2 Ir1 N1 . . 80.2(7) ?
C27 Ir1 N1 . . 89.1(8) ?
N2 Ir1 P1 . . 84.4(5) ?
C27 Ir1 P1 . . 89.2(6) ?
N1 Ir1 P1 . . 164.4(5) ?
N2 Ir1 O2 . . 87.1(5) ?
C27 Ir1 O2 . . 177.7(6) ?
N1 Ir1 O2 . . 90.7(6) ?
P1 Ir1 O2 . . 90.4(4) ?
N2 Ir1 I1 . . 174.6(5) ?
C27 Ir1 I1 . . 90.0(5) ?
N1 Ir1 I1 . . 94.5(5) ?
P1 Ir1 I1 . . 100.99(12) ?
O2 Ir1 I1 . . 92.3(3) ?
C21 N1 C20 . . 108.3(18) ?
C21 N1 C22 . . 104.2(19) ?
C20 N1 C22 . . 108.1(18) ?
C21 N1 Ir1 . . 112.0(12) ?
C20 N1 Ir1 . . 106.7(14) ?
C22 N1 Ir1 . . 117.3(15) ?
C18 N2 C19 . . 119.6(17) ?
C18 N2 Ir1 . . 122.0(14) ?
C19 N2 Ir1 . . 118.2(14) ?
C26 O2 C23 . . 109.0(13) ?
C26 O2 Ir1 . . 123.9(11) ?
C23 O2 Ir1 . . 127.0(10) ?
C13 P1 C1 . . 105.6(8) ?
C13 P1 C7 . . 106.7(9) ?
C1 P1 C7 . . 103.0(8) ?
C13 P1 Ir1 . . 102.5(7) ?
C1 P1 Ir1 . . 116.8(6) ?
C7 P1 Ir1 . . 121.0(6) ?