# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_general
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
#TrackingRef '- Cmpd_2.cif'

_publ_contact_author             
;
Prof. Gianfranco Bellachioma
Department of Chemistry
University of Perugia
Via Elce di Sotto 8
06123 Perugia
Italy
;
_publ_contact_author_email       bellach@unipg.it

loop_
_publ_author_name
'Arianna Savini'
'Gianfranco Bellachioma'
'Gianluca Ciancaleoni'
'Daniele Zuccaccia'
'Cristiano Zuccaccia'
'Alceo Macchioni'

_publ_author_address             
; Department of Chemistry
University of Perugia
Via Elce di Sotto 8
06123 Perugia
Italy
;

_publ_section_title              
;
Iridium(III) Molecular Catalysts for Water Oxidation: the Simpler the Faster
;
_publ_section_references         
;

Sir97: c. Giacovazzo, J. Appl. Cryst. 32, 115-119 (1999).

SHELXL-97: G.M. Sheldrick ,University of Goettingen, Germany, 1997.

Wingx: L.J. Farrugia, J. Appl. Cryst 32, 837-838 (1999).

;
_publ_section_acknowledgements   
;
This work was supported by grants from the Ministero dell'Istruzione,
della Universita e della Ricerca (MIUR, Rome, Italy). programma di
Rilevante Interesse Nazionale, Cofinanziamento 2004-2005.
;

data_[(Cp*)Ir(2-bzpy)NO3]
_database_code_depnum_ccdc_archive 'CCDC 793195'
#TrackingRef '- Cmpd_2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            '[(Cp*)Ir(2-bzpy)NO3]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H23 Ir N2 O4'
_chemical_formula_sum            'C22 H23 Ir N2 O4'
_chemical_formula_weight         571.62

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   14.112(7)
_cell_length_b                   9.453(5)
_cell_length_c                   15.848(6)
_cell_angle_alpha                90.000
_cell_angle_beta                 101.606(8)
_cell_angle_gamma                90.000
_cell_volume                     2070.9(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    13855
_cell_measurement_theta_min      3.8989
_cell_measurement_theta_max      29.2337

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    6.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.28049
_exptl_absorpt_correction_T_max  0.40267
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur, detector: Sapphire2'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_detector_area_resol_mean 8.2492
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26915
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.91
_diffrn_reflns_theta_max         29.30
_reflns_number_total             5612
_reflns_number_gt                3552
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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^)+(0.0308P)^2^+4.5613P] 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         4996
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0769
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.005

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 0.6450(4) 0.1982(5) 1.0018(3) 0.0490(9) Uani 1 1 d . . .
C2 C 0.6353(4) 0.2269(6) 1.0823(4) 0.0579(14) Uani 1 1 d . . .
H2 H 0.6902 0.2463 1.1240 0.084(8) Uiso 1 1 calc R . .
C3 C 0.5460(6) 0.2285(7) 1.1048(5) 0.0778(14) Uani 1 1 d . . .
H3 H 0.5413 0.2479 1.1614 0.084(8) Uiso 1 1 calc R . .
C4 C 0.4641(6) 0.2018(7) 1.0445(4) 0.0778(14) Uani 1 1 d . . .
H4 H 0.4036 0.2042 1.0592 0.084(8) Uiso 1 1 calc R . .
C5 C 0.4730(5) 0.1711(7) 0.9610(4) 0.0682(16) Uani 1 1 d . . .
H5 H 0.4187 0.1517 0.9187 0.084(8) Uiso 1 1 calc R . .
C6 C 0.5649(4) 0.1700(5) 0.9418(3) 0.0490(9) Uani 1 1 d . . .
C7 C 0.5719(4) 0.1249(6) 0.8516(3) 0.0532(13) Uani 1 1 d . . .
C8 C 0.6553(5) 0.0429(6) 0.8369(3) 0.0581(9) Uani 1 1 d . . .
C9 C 0.6387(5) -0.0590(6) 0.7714(3) 0.0631(16) Uani 1 1 d . . .
H9 H 0.5774 -0.0671 0.7367 0.084(8) Uiso 1 1 calc R . .
C10 C 0.7108(6) -0.1465(6) 0.7576(4) 0.0718(18) Uani 1 1 d . . .
H10 H 0.6986 -0.2161 0.7153 0.084(8) Uiso 1 1 calc R . .
C11 C 0.8026(5) -0.1299(6) 0.8077(4) 0.0710(17) Uani 1 1 d . . .
H11 H 0.8524 -0.1887 0.7988 0.084(8) Uiso 1 1 calc R . .
C12 C 0.8209(5) -0.0278(6) 0.8705(4) 0.0629(15) Uani 1 1 d . . .
H12 H 0.8834 -0.0174 0.9025 0.084(8) Uiso 1 1 calc R . .
C13 C 0.7706(5) 0.4171(6) 0.9042(4) 0.0685(18) Uani 1 1 d . . .
C14 C 0.7897(5) 0.4548(6) 0.9938(4) 0.0639(16) Uani 1 1 d . . .
C15 C 0.8773(5) 0.3978(6) 1.0335(3) 0.0594(15) Uani 1 1 d . . .
C16 C 0.9175(4) 0.3273(6) 0.9694(3) 0.0546(13) Uani 1 1 d . . .
C17 C 0.8540(5) 0.3444(6) 0.8889(3) 0.0616(16) Uani 1 1 d . . .
C18 C 0.6882(7) 0.4710(9) 0.8369(7) 0.149(5) Uani 1 1 d . . .
H18A H 0.6907 0.5724 0.8350 0.171(11) Uiso 1 1 calc R . .
H18B H 0.6280 0.4419 0.8510 0.171(11) Uiso 1 1 calc R . .
H18C H 0.6930 0.4332 0.7818 0.171(11) Uiso 1 1 calc R . .
C19 C 0.7235(7) 0.5461(9) 1.0346(7) 0.141(4) Uani 1 1 d . . .
H19A H 0.7390 0.5343 1.0960 0.171(11) Uiso 1 1 calc R . .
H19B H 0.6576 0.5185 1.0132 0.171(11) Uiso 1 1 calc R . .
H19C H 0.7318 0.6434 1.0205 0.171(11) Uiso 1 1 calc R . .
C20 C 0.9265(7) 0.4071(9) 1.1273(4) 0.114(3) Uani 1 1 d . . .
H20A H 0.9706 0.4857 1.1354 0.171(11) Uiso 1 1 calc R . .
H20B H 0.9616 0.3213 1.1442 0.171(11) Uiso 1 1 calc R . .
H20C H 0.8787 0.4204 1.1620 0.171(11) Uiso 1 1 calc R . .
C21 C 1.0162(5) 0.2560(8) 0.9866(7) 0.101(3) Uani 1 1 d . . .
H21A H 1.0161 0.1801 0.9463 0.171(11) Uiso 1 1 calc R . .
H21B H 1.0299 0.2191 1.0442 0.171(11) Uiso 1 1 calc R . .
H21C H 1.0648 0.3239 0.9801 0.171(11) Uiso 1 1 calc R . .
C22 C 0.8725(8) 0.2965(8) 0.8033(4) 0.113(3) Uani 1 1 d . . .
H22A H 0.8860 0.3772 0.7709 0.171(11) Uiso 1 1 calc R . .
H22B H 0.8165 0.2482 0.7721 0.171(11) Uiso 1 1 calc R . .
H22C H 0.9270 0.2336 0.8123 0.171(11) Uiso 1 1 calc R . .
O1 O 0.5025(3) 0.1469(6) 0.7934(3) 0.0819(13) Uani 1 1 d . . .
O2A O 0.8471(5) 0.0846(5) 1.0747(3) 0.0561(14) Uani 0.70 1 d P . .
O3A O 0.7398(5) -0.0834(7) 1.0562(5) 0.097(2) Uani 0.70 1 d P . .
O4 O 0.8576(4) -0.0952(5) 1.1602(3) 0.0972(16) Uani 1 1 d . . .
Ir Ir 0.780817(16) 0.22393(2) 0.973044(11) 0.04609(8) Uani 1 1 d . . .
N1 N 0.7479(4) 0.0607(5) 0.8872(3) 0.0581(9) Uani 1 1 d . . .
N2 N 0.8213(5) -0.0298(6) 1.1007(3) 0.0794(18) Uani 1 1 d . . .
O3B O 0.9220(16) 0.040(2) 1.1034(13) 0.113(6) Uiso 0.30 1 d P . .
O2B O 0.7795(14) 0.056(2) 1.0725(10) 0.081(5) Uiso 0.30 1 d P . .

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 0.062(3) 0.0388(18) 0.0476(18) 0.0097(14) 0.0134(16) 0.0008(17)
C2 0.055(4) 0.052(3) 0.069(3) 0.000(3) 0.018(3) -0.002(3)
C3 0.093(4) 0.067(3) 0.084(3) 0.017(3) 0.042(3) 0.015(3)
C4 0.093(4) 0.067(3) 0.084(3) 0.017(3) 0.042(3) 0.015(3)
C5 0.060(4) 0.060(3) 0.087(4) 0.023(3) 0.021(3) 0.009(3)
C6 0.062(3) 0.0388(18) 0.0476(18) 0.0097(14) 0.0134(16) 0.0008(17)
C7 0.051(4) 0.049(3) 0.056(3) 0.016(2) 0.002(3) -0.004(2)
C8 0.077(3) 0.0438(19) 0.0504(18) 0.0083(14) 0.0056(16) -0.0048(18)
C9 0.081(5) 0.056(3) 0.048(3) 0.000(2) 0.003(3) -0.019(3)
C10 0.110(6) 0.049(3) 0.055(3) -0.009(2) 0.012(3) -0.011(4)
C11 0.094(5) 0.047(3) 0.072(4) -0.004(3) 0.017(4) 0.017(3)
C12 0.070(4) 0.047(3) 0.068(3) -0.005(3) 0.003(3) 0.016(3)
C13 0.066(5) 0.036(3) 0.090(4) 0.022(3) -0.015(3) -0.006(3)
C14 0.064(4) 0.035(3) 0.098(5) -0.004(3) 0.027(4) 0.000(3)
C15 0.077(5) 0.054(3) 0.045(3) -0.004(2) 0.008(3) -0.020(3)
C16 0.054(4) 0.047(3) 0.061(3) 0.009(2) 0.006(3) -0.001(3)
C17 0.099(5) 0.042(3) 0.040(2) 0.004(2) 0.003(3) -0.010(3)
C18 0.121(8) 0.088(6) 0.196(10) 0.082(7) -0.069(7) -0.021(5)
C19 0.155(10) 0.061(5) 0.235(13) -0.013(6) 0.109(9) 0.014(5)
C20 0.168(9) 0.114(7) 0.050(3) -0.001(4) -0.002(4) -0.070(6)
C21 0.053(5) 0.089(6) 0.159(8) 0.034(5) 0.018(5) 0.011(4)
C22 0.208(10) 0.083(5) 0.054(4) -0.004(3) 0.040(5) -0.037(6)
O1 0.062(3) 0.108(4) 0.068(3) 0.019(2) -0.004(2) 0.002(3)
O2A 0.047(4) 0.049(3) 0.063(3) 0.025(2) -0.013(3) -0.007(3)
O3A 0.069(5) 0.071(5) 0.134(6) 0.037(4) -0.019(4) -0.029(4)
O4 0.145(5) 0.068(3) 0.075(3) 0.035(2) 0.015(3) 0.020(3)
Ir 0.05694(16) 0.03482(10) 0.04239(10) 0.00243(8) 0.00014(8) 0.00223(10)
N1 0.077(3) 0.0438(19) 0.0504(18) 0.0083(14) 0.0056(16) -0.0048(18)
N2 0.117(6) 0.058(3) 0.070(3) 0.023(3) 0.035(3) 0.037(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 C2 1.337(7) . ?
C1 C6 1.349(7) . ?
C1 Ir 2.072(6) . ?
C2 C3 1.378(9) . ?
C3 C4 1.367(10) . ?
C4 C5 1.384(9) . ?
C5 C6 1.390(8) . ?
C6 C7 1.514(7) . ?
C7 O1 1.220(6) . ?
C7 C8 1.467(8) . ?
C8 N1 1.397(7) . ?
C8 C9 1.401(7) . ?
C9 C10 1.362(9) . ?
C10 C11 1.386(9) . ?
C11 C12 1.372(8) . ?
C12 N1 1.393(7) . ?
C13 C17 1.425(9) . ?
C13 C14 1.436(9) . ?
C13 C18 1.500(9) . ?
C13 Ir 2.117(5) . ?
C14 C15 1.380(8) . ?
C14 C19 1.509(9) . ?
C14 Ir 2.207(5) . ?
C15 C16 1.424(8) . ?
C15 C20 1.512(8) . ?
C15 Ir 2.225(5) . ?
C16 C17 1.413(7) . ?
C16 C21 1.522(9) . ?
C16 Ir 2.173(6) . ?
C17 C22 1.502(8) . ?
C17 Ir 2.167(5) . ?
O2A O2B 0.985(18) . ?
O2A O3B 1.15(2) . ?
O2A N2 1.237(8) . ?
O2A Ir 2.144(5) . ?
O3A N2 1.323(8) . ?
O3A O2B 1.44(2) . ?
O4 N2 1.157(6) . ?
Ir N1 2.048(5) . ?
Ir O2B 2.237(18) . ?
N2 O2B 1.051(18) . ?
N2 O3B 1.56(2) . ?

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
C2 C1 C6 118.7(5) . . ?
C2 C1 Ir 117.5(4) . . ?
C6 C1 Ir 123.3(4) . . ?
C1 C2 C3 121.5(6) . . ?
C4 C3 C2 120.4(7) . . ?
C3 C4 C5 118.7(7) . . ?
C6 C5 C4 118.6(6) . . ?
C1 C6 C5 122.0(5) . . ?
C1 C6 C7 121.1(5) . . ?
C5 C6 C7 116.7(5) . . ?
O1 C7 C8 121.2(5) . . ?
O1 C7 C6 118.1(5) . . ?
C8 C7 C6 120.3(5) . . ?
N1 C8 C9 120.2(6) . . ?
N1 C8 C7 122.3(5) . . ?
C9 C8 C7 117.5(6) . . ?
C10 C9 C8 121.2(6) . . ?
C9 C10 C11 118.7(6) . . ?
C12 C11 C10 120.9(6) . . ?
C11 C12 N1 121.4(6) . . ?
C17 C13 C14 106.9(5) . . ?
C17 C13 C18 126.3(7) . . ?
C14 C13 C18 125.6(8) . . ?
C17 C13 Ir 72.5(3) . . ?
C14 C13 Ir 74.0(3) . . ?
C18 C13 Ir 128.4(5) . . ?
C15 C14 C13 109.1(5) . . ?
C15 C14 C19 127.1(7) . . ?
C13 C14 C19 123.8(7) . . ?
C15 C14 Ir 72.6(3) . . ?
C13 C14 Ir 67.3(3) . . ?
C19 C14 Ir 127.4(5) . . ?
C14 C15 C16 107.8(5) . . ?
C14 C15 C20 128.2(7) . . ?
C16 C15 C20 124.0(7) . . ?
C14 C15 Ir 71.1(3) . . ?
C16 C15 Ir 69.2(3) . . ?
C20 C15 Ir 126.0(4) . . ?
C17 C16 C15 108.7(5) . . ?
C17 C16 C21 127.1(6) . . ?
C15 C16 C21 124.1(6) . . ?
C17 C16 Ir 70.8(3) . . ?
C15 C16 Ir 73.1(3) . . ?
C21 C16 Ir 125.5(4) . . ?
C16 C17 C13 107.3(5) . . ?
C16 C17 C22 125.9(7) . . ?
C13 C17 C22 126.8(6) . . ?
C16 C17 Ir 71.2(3) . . ?
C13 C17 Ir 68.7(3) . . ?
C22 C17 Ir 126.1(4) . . ?
O2B O2A O3B 136.3(16) . . ?
O2B O2A N2 55.0(11) . . ?
O3B O2A N2 81.5(12) . . ?
O2B O2A Ir 82.4(11) . . ?
O3B O2A Ir 139.0(11) . . ?
N2 O2A Ir 132.4(5) . . ?
N1 Ir C1 87.8(2) . . ?
N1 Ir C13 109.0(2) . . ?
C1 Ir C13 104.2(2) . . ?
N1 Ir O2A 92.4(2) . . ?
C1 Ir O2A 92.6(2) . . ?
C13 Ir O2A 153.0(2) . . ?
N1 Ir C17 93.42(18) . . ?
C1 Ir C17 140.7(2) . . ?
C13 Ir C17 38.8(2) . . ?
O2A Ir C17 126.5(2) . . ?
N1 Ir C16 113.9(2) . . ?
C1 Ir C16 157.5(2) . . ?
C13 Ir C16 64.3(2) . . ?
O2A Ir C16 92.4(2) . . ?
C17 Ir C16 38.0(2) . . ?
N1 Ir C14 147.4(2) . . ?
C1 Ir C14 96.3(2) . . ?
C13 Ir C14 38.7(2) . . ?
O2A Ir C14 119.5(2) . . ?
C17 Ir C14 63.4(2) . . ?
C16 Ir C14 62.3(2) . . ?
N1 Ir C15 151.7(2) . . ?
C1 Ir C15 120.4(2) . . ?
C13 Ir C15 63.7(2) . . ?
O2A Ir C15 89.6(2) . . ?
C17 Ir C15 63.31(19) . . ?
C16 Ir C15 37.8(2) . . ?
C14 Ir C15 36.3(2) . . ?
N1 Ir O2B 84.3(5) . . ?
C1 Ir O2B 67.8(5) . . ?
C13 Ir O2B 164.7(5) . . ?
O2A Ir O2B 25.9(5) . . ?
C17 Ir O2B 151.4(5) . . ?
C16 Ir O2B 118.1(5) . . ?
C14 Ir O2B 127.1(5) . . ?
C15 Ir O2B 108.1(5) . . ?
C12 N1 C8 117.5(5) . . ?
C12 N1 Ir 120.1(4) . . ?
C8 N1 Ir 122.1(4) . . ?
O2B N2 O4 151.5(11) . . ?
O2B N2 O2A 50.2(10) . . ?
O4 N2 O2A 128.8(8) . . ?
O2B N2 O3A 73.5(12) . . ?
O4 N2 O3A 115.1(7) . . ?
O2A N2 O3A 116.1(6) . . ?
O2B N2 O3B 96.7(15) . . ?
O4 N2 O3B 87.2(9) . . ?
O2A N2 O3B 46.7(8) . . ?
O3A N2 O3B 150.0(9) . . ?
O2A O3B N2 51.8(9) . . ?
O2A O2B N2 74.8(14) . . ?
O2A O2B O3A 126.5(17) . . ?
N2 O2B O3A 62.0(11) . . ?
O2A O2B Ir 71.8(11) . . ?
N2 O2B Ir 139.8(15) . . ?
O3A O2B Ir 125.6(10) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        29.30
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.809
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.106