# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr Hans-Hermann Johannes'
_publ_contact_author_email       H2.JOHANNES@IHF.TU-BS.DE

_publ_section_title              
;
A unique six-membered chelated iridium complex
;
loop_
_publ_author_name
'Hans-Hermann Johannes'
'Sven Ammermann'
'Constantin Daniliuc'
'W.-W.du Mont'
'Peter G. Jones'
;
W.Kowalsky
;

# Attachment 'jingle_5.cif'

#==============================================================================

data_jingle_5
_database_code_depnum_ccdc_archive 'CCDC 675630'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H19 Cl4 Ir N2 O3'
_chemical_formula_weight         741.43

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'
Cl Cl 0.1484 0.1585 '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                   11.4605(11)
_cell_length_b                   14.1259(14)
_cell_length_c                   16.6417(16)
_cell_angle_alpha                89.693(2)
_cell_angle_beta                 83.124(2)
_cell_angle_gamma                85.740(2)
_cell_volume                     2667.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    5343
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    5.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3442
_exptl_absorpt_correction_T_max  0.4960
_exptl_absorpt_process_details   TWINABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      133(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 SMART 1000 CCD'
_diffrn_measurement_method       '\w-and \f-scans'
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17162
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         30.13
_reflns_number_total             17162
_reflns_number_gt                13441
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SIEMENS XP'
_computing_publication_material  SHELXL-97

_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.

The crystal was twinned by 180 degree rotation about c*. Data reduction treated
both components; refinement was based on the HKLF5 command, with refined scale
factor 0.2510(5). Because of the approximations and special handling involved,
the following values should be interpreted with caution:

Number of reflections
R(int) (not defined)
Data completeness (must be less than 100% because some reflections
are rejected by the program)

One of the two chloroform molecules is disordered over two positions.

To improve stability of refinement, a wide range of restraints were used
(DELU, SIMU, ISOR, SADI).
;

_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^)+(0.0618P)^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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17162
_refine_ls_number_parameters     667
_refine_ls_number_restraints     908
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1083
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_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 0.26812(2) 0.431393(17) 0.214893(14) 0.01679(6) Uani 1 1 d . . .
Ir2 Ir 0.11858(2) 0.934037(18) 0.244805(14) 0.01685(6) Uani 1 1 d . . .
C1 C 0.0461(5) 0.3327(4) 0.2759(4) 0.0195(12) Uani 1 1 d U . .
C2 C -0.0383(6) 0.2709(5) 0.2640(4) 0.0234(14) Uani 1 1 d U . .
H2 H -0.0794 0.2419 0.3095 0.028 Uiso 1 1 calc R . .
C3 C -0.0641(6) 0.2506(5) 0.1881(4) 0.0284(15) Uani 1 1 d U . .
H3 H -0.1213 0.2070 0.1809 0.034 Uiso 1 1 calc R . .
C4 C -0.0055(6) 0.2945(5) 0.1214(4) 0.0292(15) Uani 1 1 d U . .
H4 H -0.0251 0.2846 0.0684 0.035 Uiso 1 1 calc R . .
C5 C 0.0818(5) 0.3528(5) 0.1345(4) 0.0220(13) Uani 1 1 d U . .
H5 H 0.1239 0.3814 0.0892 0.026 Uiso 1 1 calc R . .
C6 C 0.0712(5) 0.3542(4) 0.3582(4) 0.0170(12) Uani 1 1 d U . .
C7 C -0.0228(6) 0.3735(5) 0.4219(4) 0.0210(13) Uani 1 1 d U . .
C8 C 0.0060(6) 0.3818(5) 0.5001(4) 0.0244(14) Uani 1 1 d U . .
H8 H -0.0560 0.3918 0.5432 0.029 Uiso 1 1 calc R . .
C9 C 0.1216(6) 0.3760(5) 0.5179(4) 0.0255(14) Uani 1 1 d U . .
H9 H 0.1385 0.3817 0.5721 0.031 Uiso 1 1 calc R . .
C10 C 0.2123(6) 0.3616(5) 0.4547(4) 0.0245(14) Uani 1 1 d U . .
H10 H 0.2917 0.3600 0.4660 0.029 Uiso 1 1 calc R . .
C11 C 0.1892(5) 0.3496(4) 0.3753(4) 0.0192(13) Uani 1 1 d U . .
C12 C 0.2860(5) 0.3361(5) 0.3084(4) 0.0238(14) Uani 1 1 d U . .
H12A H 0.2881 0.2707 0.2870 0.029 Uiso 1 1 calc R . .
H12B H 0.3619 0.3436 0.3296 0.029 Uiso 1 1 calc R . .
C13 C -0.1471(6) 0.3937(5) 0.4088(4) 0.0224(13) Uani 1 1 d U . .
C14 C -0.2372(6) 0.3605(5) 0.4642(4) 0.0259(14) Uani 1 1 d U . .
H14 H -0.2177 0.3199 0.5070 0.031 Uiso 1 1 calc R . .
C15 C -0.3547(6) 0.3867(5) 0.4566(4) 0.0310(16) Uani 1 1 d U . .
H15 H -0.4148 0.3644 0.4948 0.037 Uiso 1 1 calc R . .
C16 C -0.3848(6) 0.4442(6) 0.3949(5) 0.0353(17) Uani 1 1 d U . .
H16 H -0.4655 0.4614 0.3902 0.042 Uiso 1 1 calc R . .
C17 C -0.2982(6) 0.4775(5) 0.3392(5) 0.0326(16) Uani 1 1 d U . .
H17 H -0.3189 0.5177 0.2963 0.039 Uiso 1 1 calc R . .
C18 C -0.1796(6) 0.4517(5) 0.3463(4) 0.0285(15) Uani 1 1 d U . .
H18 H -0.1202 0.4742 0.3078 0.034 Uiso 1 1 calc R . .
C19 C 0.3374(5) 0.4552(4) 0.0404(4) 0.0185(12) Uani 1 1 d U . .
C20 C 0.3661(6) 0.4911(5) -0.0366(4) 0.0225(13) Uani 1 1 d U . .
H20 H 0.4104 0.4530 -0.0780 0.027 Uiso 1 1 calc R . .
C21 C 0.3280(6) 0.5841(5) -0.0510(4) 0.0274(15) Uani 1 1 d U . .
H21 H 0.3465 0.6111 -0.1030 0.033 Uiso 1 1 calc R . .
C22 C 0.2634(6) 0.6374(5) 0.0101(4) 0.0264(15) Uani 1 1 d U . .
H22 H 0.2354 0.7009 0.0005 0.032 Uiso 1 1 calc R . .
C23 C 0.2396(5) 0.5967(5) 0.0861(4) 0.0229(14) Uani 1 1 d U . .
H23 H 0.1978 0.6342 0.1289 0.027 Uiso 1 1 calc R . .
C24 C 0.3726(5) 0.3537(5) 0.0603(4) 0.0193(13) Uani 1 1 d U . .
C25 C 0.2089(6) 0.5292(5) 0.2836(4) 0.0231(14) Uani 1 1 d U . .
C26 C 0.3113(5) 0.8174(4) 0.3201(4) 0.0178(12) Uani 1 1 d U . .
C27 C 0.4027(5) 0.7478(5) 0.3172(4) 0.0228(13) Uani 1 1 d U . .
H27 H 0.4215 0.7184 0.3659 0.027 Uiso 1 1 calc R . .
C28 C 0.4672(6) 0.7202(5) 0.2450(5) 0.0269(14) Uani 1 1 d U . .
H28 H 0.5311 0.6731 0.2436 0.032 Uiso 1 1 calc R . .
C29 C 0.4370(6) 0.7628(5) 0.1740(4) 0.0294(15) Uani 1 1 d U . .
H29 H 0.4805 0.7467 0.1231 0.035 Uiso 1 1 calc R . .
C30 C 0.3413(5) 0.8293(5) 0.1801(4) 0.0242(14) Uani 1 1 d U . .
H30 H 0.3191 0.8574 0.1316 0.029 Uiso 1 1 calc R . .
C31 C 0.2489(5) 0.8500(4) 0.4001(4) 0.0163(12) Uani 1 1 d U . .
C32 C 0.3118(5) 0.8701(4) 0.4644(4) 0.0190(12) Uani 1 1 d U . .
C33 C 0.2488(6) 0.8896(5) 0.5405(4) 0.0249(14) Uani 1 1 d U . .
H33 H 0.2901 0.9005 0.5854 0.030 Uiso 1 1 calc R . .
C34 C 0.1272(6) 0.8931(5) 0.5512(4) 0.0246(14) Uani 1 1 d U . .
H34 H 0.0859 0.9062 0.6034 0.030 Uiso 1 1 calc R . .
C35 C 0.0653(6) 0.8778(4) 0.4876(4) 0.0209(13) Uani 1 1 d U . .
H35 H -0.0184 0.8806 0.4961 0.025 Uiso 1 1 calc R . .
C36 C 0.1238(5) 0.8582(4) 0.4105(4) 0.0172(12) Uani 1 1 d U . .
C37 C 0.0595(5) 0.8475(5) 0.3397(4) 0.0178(13) Uani 1 1 d U . .
H37A H -0.0256 0.8635 0.3556 0.021 Uiso 1 1 calc R . .
H37B H 0.0698 0.7805 0.3214 0.021 Uiso 1 1 calc R . .
C38 C 0.4412(5) 0.8753(5) 0.4561(4) 0.0235(14) Uani 1 1 d U . .
C39 C 0.5067(6) 0.8393(5) 0.5169(5) 0.0324(16) Uani 1 1 d U . .
H39 H 0.4676 0.8110 0.5636 0.039 Uiso 1 1 calc R . .
C40 C 0.6274(7) 0.8445(6) 0.5099(6) 0.0425(19) Uani 1 1 d U . .
H40 H 0.6707 0.8207 0.5519 0.051 Uiso 1 1 calc R . .
C41 C 0.6847(7) 0.8841(6) 0.4423(6) 0.046(2) Uani 1 1 d U . .
H41 H 0.7678 0.8865 0.4373 0.055 Uiso 1 1 calc R . .
C42 C 0.6230(6) 0.9206(5) 0.3812(5) 0.0375(17) Uani 1 1 d U . .
H42 H 0.6634 0.9474 0.3344 0.045 Uiso 1 1 calc R . .
C43 C 0.5015(6) 0.9178(5) 0.3889(4) 0.0254(14) Uani 1 1 d U . .
H43 H 0.4586 0.9451 0.3480 0.031 Uiso 1 1 calc R . .
C44 C 0.1350(5) 0.9525(5) 0.0678(4) 0.0226(14) Uani 1 1 d U . .
C45 C 0.1479(6) 0.9855(5) -0.0103(4) 0.0238(14) Uani 1 1 d U . .
H45 H 0.1191 0.9517 -0.0521 0.029 Uiso 1 1 calc R . .
C46 C 0.2028(6) 1.0681(5) -0.0278(4) 0.0306(15) Uani 1 1 d U . .
H46 H 0.2153 1.0908 -0.0817 0.037 Uiso 1 1 calc R . .
C47 C 0.2390(7) 1.1166(5) 0.0346(4) 0.0323(16) Uani 1 1 d U . .
H47 H 0.2769 1.1738 0.0247 0.039 Uiso 1 1 calc R . .
C48 C 0.2195(6) 1.0808(5) 0.1133(4) 0.0283(15) Uani 1 1 d U . .
H48 H 0.2429 1.1156 0.1565 0.034 Uiso 1 1 calc R . .
O1 O 0.3408(4) 0.3267(3) 0.1342(2) 0.0203(9) Uani 1 1 d U . .
O2 O 0.4265(4) 0.3001(3) 0.0086(3) 0.0282(11) Uani 1 1 d U . .
O3 O 0.1771(4) 0.5934(4) 0.3230(3) 0.0354(13) Uani 1 1 d U . .
O4 O 0.0844(4) 0.8331(3) 0.1646(3) 0.0202(9) Uani 1 1 d U . .
N1 N 0.1099(4) 0.3707(3) 0.2093(3) 0.0175(10) Uani 1 1 d U . .
N2 N 0.2738(4) 0.5064(4) 0.1008(3) 0.0174(11) Uani 1 1 d U . .
N3 N 0.2782(4) 0.8562(4) 0.2503(3) 0.0207(11) Uani 1 1 d U . .
N4 N 0.1697(4) 1.0003(4) 0.1295(3) 0.0211(11) Uani 1 1 d U . .
C49 C 0.0853(5) 0.8587(5) 0.0898(4) 0.0215(13) Uani 1 1 d U . .
O5 O 0.0517(4) 0.8096(3) 0.0372(3) 0.0280(11) Uani 1 1 d U . .
C50 C 0.1487(5) 1.0289(5) 0.3136(4) 0.0202(13) Uani 1 1 d U . .
O6 O 0.1649(4) 1.0901(4) 0.3530(3) 0.0322(12) Uani 1 1 d U . .
Cl1 Cl 0.45878(13) 0.47828(12) 0.21924(10) 0.0271(4) Uani 1 1 d . . .
Cl2 Cl -0.07241(13) 1.00195(12) 0.23472(10) 0.0250(3) Uani 1 1 d . . .
C51 C 0.5435(7) 0.1901(7) 0.1944(6) 0.060(3) Uani 1 1 d . . .
H51 H 0.4862 0.2388 0.1742 0.072 Uiso 1 1 calc R . .
Cl3 Cl 0.6244(2) 0.2456(2) 0.2633(2) 0.0799(9) Uani 1 1 d . . .
Cl4 Cl 0.6413(2) 0.1489(2) 0.11444(18) 0.0798(9) Uani 1 1 d . . .
Cl5 Cl 0.4651(2) 0.1005(2) 0.2435(2) 0.0823(10) Uani 1 1 d . . .
C52 C -0.1274(7) 0.6916(6) 0.1719(5) 0.037(2) Uani 0.896(5) 1 d PDU A 1
H52 H -0.0690 0.7385 0.1529 0.045 Uiso 0.896(5) 1 calc PR A 1
Cl6 Cl -0.0567(2) 0.5763(2) 0.1631(2) 0.0811(14) Uani 0.896(5) 1 d PDU A 1
Cl7 Cl -0.2407(2) 0.69943(19) 0.11027(18) 0.0385(6) Uani 0.896(5) 1 d PDU A 1
Cl8 Cl -0.1840(3) 0.7178(2) 0.27140(16) 0.0675(10) Uani 0.896(5) 1 d PD A 1
C52' C -0.091(7) 0.667(6) 0.136(5) 0.039(10) Uiso 0.104(5) 1 d PU A 2
H52' H -0.0402 0.7162 0.1098 0.046 Uiso 0.104(5) 1 calc PR A 2
Cl6' Cl -0.061(2) 0.5635(18) 0.0810(16) 0.057(7) Uiso 0.104(5) 1 d PU A 2
Cl7' Cl -0.049(2) 0.6430(19) 0.2336(16) 0.062(7) Uiso 0.104(5) 1 d PU A 2
Cl8' Cl -0.239(3) 0.712(3) 0.144(2) 0.067(9) Uiso 0.104(5) 1 d PU A 2

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 0.01723(12) 0.01983(14) 0.01288(12) -0.00219(10) 0.00052(10) -0.00216(9)
Ir2 0.01654(12) 0.01976(14) 0.01446(12) -0.00352(10) -0.00141(10) -0.00333(9)
C1 0.021(3) 0.019(3) 0.019(3) -0.003(2) -0.003(2) -0.002(2)
C2 0.028(3) 0.021(3) 0.021(3) -0.004(2) -0.002(2) -0.004(2)
C3 0.031(3) 0.021(4) 0.035(4) -0.009(3) -0.006(3) -0.009(3)
C4 0.026(3) 0.038(4) 0.025(3) -0.009(3) -0.009(3) -0.002(3)
C5 0.023(3) 0.024(4) 0.019(3) -0.005(2) -0.002(2) 0.001(2)
C6 0.023(3) 0.011(3) 0.017(3) 0.002(2) -0.003(2) -0.003(2)
C7 0.026(3) 0.022(3) 0.015(3) 0.001(2) 0.000(2) -0.005(2)
C8 0.030(3) 0.022(3) 0.020(3) 0.000(3) 0.003(2) -0.002(3)
C9 0.036(3) 0.025(4) 0.015(3) 0.000(3) -0.003(2) 0.001(3)
C10 0.029(3) 0.027(4) 0.018(3) 0.003(3) -0.007(2) 0.002(3)
C11 0.023(3) 0.015(3) 0.019(3) -0.001(2) 0.001(2) -0.005(2)
C12 0.018(3) 0.032(4) 0.021(3) 0.003(3) 0.000(2) -0.002(3)
C13 0.030(3) 0.013(3) 0.024(3) -0.002(2) 0.001(2) 0.001(2)
C14 0.032(3) 0.018(3) 0.026(3) 0.001(3) 0.001(3) -0.004(3)
C15 0.029(3) 0.035(4) 0.028(4) 0.000(3) 0.004(3) -0.007(3)
C16 0.030(3) 0.038(4) 0.039(4) 0.000(3) -0.005(3) -0.005(3)
C17 0.031(3) 0.033(4) 0.035(4) 0.006(3) -0.004(3) -0.008(3)
C18 0.026(3) 0.033(4) 0.027(3) 0.003(3) 0.000(3) -0.011(3)
C19 0.019(3) 0.013(3) 0.023(3) -0.006(2) 0.001(2) -0.003(2)
C20 0.024(3) 0.028(3) 0.015(3) -0.002(2) 0.001(2) -0.004(2)
C21 0.035(4) 0.030(4) 0.017(3) 0.005(3) 0.000(3) -0.004(3)
C22 0.026(3) 0.019(3) 0.033(4) 0.007(3) -0.003(3) 0.002(2)
C23 0.025(3) 0.020(3) 0.021(3) -0.006(2) 0.004(2) 0.004(2)
C24 0.017(3) 0.024(3) 0.017(3) -0.001(2) -0.004(2) 0.000(2)
C25 0.028(3) 0.021(4) 0.021(3) 0.002(3) 0.001(3) -0.008(3)
C26 0.015(3) 0.020(3) 0.019(3) -0.004(2) -0.001(2) -0.006(2)
C27 0.024(3) 0.018(3) 0.027(3) -0.004(2) -0.004(2) -0.001(2)
C28 0.024(3) 0.019(3) 0.037(4) -0.007(3) 0.002(3) -0.004(2)
C29 0.025(3) 0.031(4) 0.031(3) -0.010(3) -0.001(3) 0.001(3)
C30 0.023(3) 0.028(4) 0.022(3) -0.007(3) -0.002(2) 0.000(2)
C31 0.018(3) 0.016(3) 0.015(3) -0.002(2) 0.001(2) -0.001(2)
C32 0.023(3) 0.012(3) 0.022(3) -0.004(2) -0.005(2) -0.001(2)
C33 0.029(3) 0.029(4) 0.018(3) -0.001(3) -0.007(2) -0.008(3)
C34 0.030(3) 0.023(4) 0.019(3) -0.003(3) 0.003(2) -0.003(3)
C35 0.024(3) 0.018(3) 0.020(3) 0.000(2) 0.000(2) -0.001(2)
C36 0.017(3) 0.021(3) 0.014(3) 0.000(2) 0.001(2) -0.001(2)
C37 0.016(3) 0.023(3) 0.014(3) -0.003(2) 0.001(2) -0.002(2)
C38 0.023(3) 0.019(3) 0.030(3) -0.006(3) -0.008(2) -0.001(2)
C39 0.034(3) 0.025(4) 0.040(4) -0.005(3) -0.014(3) 0.002(3)
C40 0.037(4) 0.035(4) 0.059(5) -0.012(3) -0.024(3) 0.003(3)
C41 0.024(3) 0.043(5) 0.072(5) -0.016(4) -0.013(3) -0.001(3)
C42 0.032(3) 0.030(4) 0.050(4) -0.011(3) 0.002(3) -0.011(3)
C43 0.027(3) 0.017(3) 0.034(4) -0.007(3) -0.003(3) -0.008(3)
C44 0.022(3) 0.030(4) 0.016(3) -0.002(2) 0.000(2) -0.005(3)
C45 0.025(3) 0.029(4) 0.017(3) -0.002(2) -0.005(2) 0.004(3)
C46 0.040(4) 0.028(4) 0.022(3) 0.003(3) -0.002(3) 0.002(3)
C47 0.044(4) 0.024(4) 0.028(3) 0.000(3) 0.000(3) -0.004(3)
C48 0.037(4) 0.024(4) 0.026(3) -0.003(3) -0.006(3) -0.010(3)
O1 0.024(2) 0.022(2) 0.013(2) -0.0015(17) 0.0007(17) 0.0010(18)
O2 0.030(2) 0.027(3) 0.024(3) -0.002(2) 0.005(2) 0.002(2)
O3 0.048(3) 0.028(3) 0.025(3) -0.008(2) 0.013(2) -0.004(2)
O4 0.024(2) 0.020(2) 0.017(2) -0.0040(17) -0.0035(17) -0.0039(17)
N1 0.023(2) 0.012(3) 0.017(2) -0.0015(19) -0.001(2) 0.0003(19)
N2 0.013(2) 0.022(3) 0.017(3) -0.004(2) -0.0008(19) -0.0030(19)
N3 0.019(2) 0.027(3) 0.016(2) -0.005(2) 0.004(2) -0.006(2)
N4 0.020(3) 0.022(3) 0.021(3) -0.007(2) 0.000(2) -0.003(2)
C49 0.017(3) 0.024(3) 0.022(3) -0.006(2) 0.001(2) 0.005(2)
O5 0.033(3) 0.031(3) 0.022(2) -0.009(2) -0.008(2) -0.005(2)
C50 0.017(3) 0.026(4) 0.017(3) -0.004(3) -0.001(2) -0.001(2)
O6 0.033(3) 0.035(3) 0.030(3) -0.009(2) -0.006(2) -0.007(2)
Cl1 0.0196(7) 0.0381(10) 0.0244(8) -0.0004(7) -0.0012(6) -0.0094(6)
Cl2 0.0214(7) 0.0298(9) 0.0240(9) -0.0027(6) -0.0058(6) 0.0011(6)
C51 0.041(5) 0.049(6) 0.083(8) 0.030(5) 0.008(5) 0.014(4)
Cl3 0.0630(17) 0.083(2) 0.089(2) -0.0122(17) 0.0044(15) -0.0011(15)
Cl4 0.0588(16) 0.103(2) 0.0684(19) 0.0014(16) 0.0145(14) 0.0191(15)
Cl5 0.0567(15) 0.0657(19) 0.122(3) 0.0524(18) 0.0001(16) -0.0087(13)
C52 0.031(5) 0.036(5) 0.048(6) 0.018(4) -0.011(4) -0.015(4)
Cl6 0.0454(15) 0.073(2) 0.112(3) 0.056(2) 0.0235(16) 0.0236(13)
Cl7 0.0367(12) 0.0441(15) 0.0381(16) 0.0073(12) -0.0156(11) -0.0085(10)
Cl8 0.092(2) 0.077(2) 0.0421(16) 0.0012(14) -0.0210(14) -0.0432(17)

_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 C25 1.835(7) . ?
Ir1 O1 2.063(4) . ?
Ir1 C12 2.070(6) . ?
Ir1 N1 2.075(5) . ?
Ir1 N2 2.166(5) . ?
Ir1 Cl1 2.3392(15) . ?
Ir2 C50 1.845(7) . ?
Ir2 O4 2.049(4) . ?
Ir2 C37 2.071(6) . ?
Ir2 N3 2.074(5) . ?
Ir2 N4 2.166(5) . ?
Ir2 Cl2 2.3481(16) . ?
C1 N1 1.382(7) . ?
C1 C2 1.383(8) . ?
C1 C6 1.470(8) . ?
C2 C3 1.368(9) . ?
C3 C4 1.394(10) . ?
C4 C5 1.379(9) . ?
C5 N1 1.353(8) . ?
C6 C11 1.412(9) . ?
C6 C7 1.430(8) . ?
C7 C8 1.388(9) . ?
C7 C13 1.474(9) . ?
C8 C9 1.389(9) . ?
C9 C10 1.392(9) . ?
C10 C11 1.392(9) . ?
C11 C12 1.477(8) . ?
C13 C18 1.388(9) . ?
C13 C14 1.405(8) . ?
C14 C15 1.390(10) . ?
C15 C16 1.368(10) . ?
C16 C17 1.382(9) . ?
C17 C18 1.400(10) . ?
C19 N2 1.348(7) . ?
C19 C20 1.386(8) . ?
C19 C24 1.507(9) . ?
C20 C21 1.383(9) . ?
C21 C22 1.376(9) . ?
C22 C23 1.393(9) . ?
C23 N2 1.336(8) . ?
C24 O2 1.227(7) . ?
C24 O1 1.304(7) . ?
C25 O3 1.134(8) . ?
C26 N3 1.363(8) . ?
C26 C27 1.380(9) . ?
C26 C31 1.493(8) . ?
C27 C28 1.375(9) . ?
C28 C29 1.391(10) . ?
C29 C30 1.384(9) . ?
C30 N3 1.341(8) . ?
C31 C32 1.401(8) . ?
C31 C36 1.419(8) . ?
C32 C33 1.399(9) . ?
C32 C38 1.479(9) . ?
C33 C34 1.381(9) . ?
C34 C35 1.370(9) . ?
C35 C36 1.393(8) . ?
C36 C37 1.477(8) . ?
C38 C43 1.400(9) . ?
C38 C39 1.402(9) . ?
C39 C40 1.382(10) . ?
C40 C41 1.372(12) . ?
C41 C42 1.383(11) . ?
C42 C43 1.386(9) . ?
C44 N4 1.348(8) . ?
C44 C45 1.373(8) . ?
C44 C49 1.506(9) . ?
C45 C46 1.381(9) . ?
C46 C47 1.367(10) . ?
C47 C48 1.399(9) . ?
C48 N4 1.322(8) . ?
O4 C49 1.294(7) . ?
C49 O5 1.234(8) . ?
C50 O6 1.127(7) . ?
C51 Cl4 1.709(10) . ?
C51 Cl5 1.749(9) . ?
C51 Cl3 1.778(11) . ?
C52 Cl8 1.736(8) . ?
C52 Cl7 1.745(8) . ?
C52 Cl6 1.763(8) . ?
C52' Cl6' 1.72(9) . ?
C52' Cl8' 1.76(9) . ?
C52' Cl7' 1.77(9) . ?

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
C25 Ir1 O1 176.8(2) . . ?
C25 Ir1 C12 93.4(3) . . ?
O1 Ir1 C12 88.9(2) . . ?
C25 Ir1 N1 96.8(2) . . ?
O1 Ir1 N1 85.73(18) . . ?
C12 Ir1 N1 83.9(2) . . ?
C25 Ir1 N2 99.3(2) . . ?
O1 Ir1 N2 78.33(18) . . ?
C12 Ir1 N2 167.0(2) . . ?
N1 Ir1 N2 97.36(19) . . ?
C25 Ir1 Cl1 90.0(2) . . ?
O1 Ir1 Cl1 87.70(12) . . ?
C12 Ir1 Cl1 91.49(18) . . ?
N1 Ir1 Cl1 172.02(14) . . ?
N2 Ir1 Cl1 85.72(13) . . ?
C50 Ir2 O4 177.5(2) . . ?
C50 Ir2 C37 92.8(3) . . ?
O4 Ir2 C37 89.5(2) . . ?
C50 Ir2 N3 95.0(2) . . ?
O4 Ir2 N3 86.26(19) . . ?
C37 Ir2 N3 83.7(2) . . ?
C50 Ir2 N4 99.6(2) . . ?
O4 Ir2 N4 78.15(18) . . ?
C37 Ir2 N4 167.6(2) . . ?
N3 Ir2 N4 95.8(2) . . ?
C50 Ir2 Cl2 92.1(2) . . ?
O4 Ir2 Cl2 86.80(13) . . ?
C37 Ir2 Cl2 92.32(17) . . ?
N3 Ir2 Cl2 172.05(15) . . ?
N4 Ir2 Cl2 86.53(14) . . ?
N1 C1 C2 119.0(6) . . ?
N1 C1 C6 120.6(5) . . ?
C2 C1 C6 120.4(5) . . ?
C3 C2 C1 121.4(6) . . ?
C2 C3 C4 119.3(6) . . ?
C5 C4 C3 118.2(6) . . ?
N1 C5 C4 122.5(6) . . ?
C11 C6 C7 119.9(6) . . ?
C11 C6 C1 119.4(5) . . ?
C7 C6 C1 120.6(6) . . ?
C8 C7 C6 117.9(6) . . ?
C8 C7 C13 117.8(6) . . ?
C6 C7 C13 124.0(6) . . ?
C7 C8 C9 122.7(6) . . ?
C8 C9 C10 118.6(6) . . ?
C11 C10 C9 121.5(6) . . ?
C10 C11 C6 119.3(6) . . ?
C10 C11 C12 121.1(6) . . ?
C6 C11 C12 119.5(6) . . ?
C11 C12 Ir1 112.7(5) . . ?
C18 C13 C14 117.9(6) . . ?
C18 C13 C7 121.9(6) . . ?
C14 C13 C7 120.0(6) . . ?
C15 C14 C13 120.4(7) . . ?
C16 C15 C14 120.7(6) . . ?
C15 C16 C17 120.2(7) . . ?
C16 C17 C18 119.5(7) . . ?
C13 C18 C17 121.2(6) . . ?
N2 C19 C20 123.1(6) . . ?
N2 C19 C24 115.8(5) . . ?
C20 C19 C24 121.0(6) . . ?
C21 C20 C19 117.8(6) . . ?
C22 C21 C20 119.8(6) . . ?
C21 C22 C23 119.0(6) . . ?
N2 C23 C22 122.0(6) . . ?
O2 C24 O1 122.8(6) . . ?
O2 C24 C19 120.9(6) . . ?
O1 C24 C19 116.3(5) . . ?
O3 C25 Ir1 175.4(5) . . ?
N3 C26 C27 120.3(6) . . ?
N3 C26 C31 120.2(6) . . ?
C27 C26 C31 119.5(6) . . ?
C28 C27 C26 121.2(7) . . ?
C27 C28 C29 118.5(6) . . ?
C30 C29 C28 117.8(6) . . ?
N3 C30 C29 123.7(7) . . ?
C32 C31 C36 120.4(5) . . ?
C32 C31 C26 121.0(5) . . ?
C36 C31 C26 118.5(5) . . ?
C33 C32 C31 118.4(6) . . ?
C33 C32 C38 117.7(6) . . ?
C31 C32 C38 123.9(6) . . ?
C34 C33 C32 120.8(6) . . ?
C35 C34 C33 120.9(6) . . ?
C34 C35 C36 120.6(6) . . ?
C35 C36 C31 118.6(6) . . ?
C35 C36 C37 121.9(5) . . ?
C31 C36 C37 119.4(5) . . ?
C36 C37 Ir2 111.9(4) . . ?
C43 C38 C39 118.0(6) . . ?
C43 C38 C32 121.5(6) . . ?
C39 C38 C32 120.5(6) . . ?
C40 C39 C38 120.8(7) . . ?
C41 C40 C39 119.9(8) . . ?
C40 C41 C42 120.9(7) . . ?
C41 C42 C43 119.4(7) . . ?
C42 C43 C38 120.9(7) . . ?
N4 C44 C45 122.2(6) . . ?
N4 C44 C49 115.4(6) . . ?
C45 C44 C49 122.4(6) . . ?
C44 C45 C46 119.6(7) . . ?
C47 C46 C45 118.3(6) . . ?
C46 C47 C48 119.2(7) . . ?
N4 C48 C47 122.4(7) . . ?
C24 O1 Ir1 116.5(4) . . ?
C49 O4 Ir2 116.8(4) . . ?
C5 N1 C1 119.3(5) . . ?
C5 N1 Ir1 116.5(4) . . ?
C1 N1 Ir1 123.0(4) . . ?
C23 N2 C19 118.3(5) . . ?
C23 N2 Ir1 129.4(4) . . ?
C19 N2 Ir1 111.5(4) . . ?
C30 N3 C26 118.3(6) . . ?
C30 N3 Ir2 117.4(5) . . ?
C26 N3 Ir2 123.2(4) . . ?
C48 N4 C44 118.2(6) . . ?
C48 N4 Ir2 130.1(5) . . ?
C44 N4 Ir2 111.5(4) . . ?
O5 C49 O4 123.6(6) . . ?
O5 C49 C44 120.1(6) . . ?
O4 C49 C44 116.3(6) . . ?
O6 C50 Ir2 176.5(6) . . ?
Cl4 C51 Cl5 113.0(6) . . ?
Cl4 C51 Cl3 107.6(5) . . ?
Cl5 C51 Cl3 110.0(5) . . ?
Cl8 C52 Cl7 110.0(4) . . ?
Cl8 C52 Cl6 111.3(4) . . ?
Cl7 C52 Cl6 108.7(5) . . ?
Cl6' C52' Cl8' 114(5) . . ?
Cl6' C52' Cl7' 107(5) . . ?
Cl8' C52' Cl7' 110(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -3.4(10) . . . . ?
C6 C1 C2 C3 179.3(6) . . . . ?
C1 C2 C3 C4 -1.2(10) . . . . ?
C2 C3 C4 C5 3.9(10) . . . . ?
C3 C4 C5 N1 -1.9(10) . . . . ?
N1 C1 C6 C11 -45.7(8) . . . . ?
C2 C1 C6 C11 131.6(6) . . . . ?
N1 C1 C6 C7 138.4(6) . . . . ?
C2 C1 C6 C7 -44.3(9) . . . . ?
C11 C6 C7 C8 -3.7(9) . . . . ?
C1 C6 C7 C8 172.3(6) . . . . ?
C11 C6 C7 C13 170.6(6) . . . . ?
C1 C6 C7 C13 -13.5(9) . . . . ?
C6 C7 C8 C9 2.8(10) . . . . ?
C13 C7 C8 C9 -171.8(6) . . . . ?
C7 C8 C9 C10 0.2(10) . . . . ?
C8 C9 C10 C11 -2.4(10) . . . . ?
C9 C10 C11 C6 1.5(10) . . . . ?
C9 C10 C11 C12 178.9(6) . . . . ?
C7 C6 C11 C10 1.6(9) . . . . ?
C1 C6 C11 C10 -174.3(6) . . . . ?
C7 C6 C11 C12 -175.8(6) . . . . ?
C1 C6 C11 C12 8.2(9) . . . . ?
C10 C11 C12 Ir1 -126.6(6) . . . . ?
C6 C11 C12 Ir1 50.8(7) . . . . ?
C25 Ir1 C12 C11 37.0(5) . . . . ?
O1 Ir1 C12 C11 -145.3(5) . . . . ?
N1 Ir1 C12 C11 -59.4(5) . . . . ?
N2 Ir1 C12 C11 -155.6(8) . . . . ?
Cl1 Ir1 C12 C11 127.1(5) . . . . ?
C8 C7 C13 C18 132.7(7) . . . . ?
C6 C7 C13 C18 -41.5(10) . . . . ?
C8 C7 C13 C14 -42.0(9) . . . . ?
C6 C7 C13 C14 143.8(7) . . . . ?
C18 C13 C14 C15 -1.0(10) . . . . ?
C7 C13 C14 C15 173.9(6) . . . . ?
C13 C14 C15 C16 0.8(11) . . . . ?
C14 C15 C16 C17 -0.3(12) . . . . ?
C15 C16 C17 C18 0.2(12) . . . . ?
C14 C13 C18 C17 0.9(11) . . . . ?
C7 C13 C18 C17 -173.9(7) . . . . ?
C16 C17 C18 C13 -0.5(11) . . . . ?
N2 C19 C20 C21 0.6(10) . . . . ?
C24 C19 C20 C21 178.3(6) . . . . ?
C19 C20 C21 C22 -0.4(10) . . . . ?
C20 C21 C22 C23 1.3(10) . . . . ?
C21 C22 C23 N2 -2.6(10) . . . . ?
N2 C19 C24 O2 177.0(6) . . . . ?
C20 C19 C24 O2 -0.7(9) . . . . ?
N2 C19 C24 O1 -1.8(8) . . . . ?
C20 C19 C24 O1 -179.6(6) . . . . ?
N3 C26 C27 C28 4.1(9) . . . . ?
C31 C26 C27 C28 -175.8(6) . . . . ?
C26 C27 C28 C29 -1.2(9) . . . . ?
C27 C28 C29 C30 -1.5(10) . . . . ?
C28 C29 C30 N3 1.5(10) . . . . ?
N3 C26 C31 C32 -134.4(6) . . . . ?
C27 C26 C31 C32 45.6(8) . . . . ?
N3 C26 C31 C36 47.0(8) . . . . ?
C27 C26 C31 C36 -133.0(6) . . . . ?
C36 C31 C32 C33 5.9(9) . . . . ?
C26 C31 C32 C33 -172.6(6) . . . . ?
C36 C31 C32 C38 -171.9(6) . . . . ?
C26 C31 C32 C38 9.5(10) . . . . ?
C31 C32 C33 C34 -2.9(10) . . . . ?
C38 C32 C33 C34 175.1(6) . . . . ?
C32 C33 C34 C35 -0.1(10) . . . . ?
C33 C34 C35 C36 0.1(10) . . . . ?
C34 C35 C36 C31 2.9(9) . . . . ?
C34 C35 C36 C37 -176.0(6) . . . . ?
C32 C31 C36 C35 -6.0(9) . . . . ?
C26 C31 C36 C35 172.6(6) . . . . ?
C32 C31 C36 C37 173.0(6) . . . . ?
C26 C31 C36 C37 -8.4(9) . . . . ?
C35 C36 C37 Ir2 127.4(5) . . . . ?
C31 C36 C37 Ir2 -51.5(7) . . . . ?
C50 Ir2 C37 C36 -34.0(5) . . . . ?
O4 Ir2 C37 C36 147.0(4) . . . . ?
N3 Ir2 C37 C36 60.7(4) . . . . ?
N4 Ir2 C37 C36 149.4(9) . . . . ?
Cl2 Ir2 C37 C36 -126.2(4) . . . . ?
C33 C32 C38 C43 -137.5(7) . . . . ?
C31 C32 C38 C43 40.4(10) . . . . ?
C33 C32 C38 C39 41.0(9) . . . . ?
C31 C32 C38 C39 -141.2(7) . . . . ?
C43 C38 C39 C40 -1.0(11) . . . . ?
C32 C38 C39 C40 -179.5(7) . . . . ?
C38 C39 C40 C41 -0.9(12) . . . . ?
C39 C40 C41 C42 1.1(13) . . . . ?
C40 C41 C42 C43 0.5(12) . . . . ?
C41 C42 C43 C38 -2.5(11) . . . . ?
C39 C38 C43 C42 2.7(10) . . . . ?
C32 C38 C43 C42 -178.8(6) . . . . ?
N4 C44 C45 C46 3.0(10) . . . . ?
C49 C44 C45 C46 -174.7(6) . . . . ?
C44 C45 C46 C47 -2.4(10) . . . . ?
C45 C46 C47 C48 0.2(11) . . . . ?
C46 C47 C48 N4 1.7(11) . . . . ?
O2 C24 O1 Ir1 173.2(5) . . . . ?
C19 C24 O1 Ir1 -8.0(7) . . . . ?
C12 Ir1 O1 C24 -167.4(4) . . . . ?
N1 Ir1 O1 C24 108.6(4) . . . . ?
N2 Ir1 O1 C24 10.2(4) . . . . ?
Cl1 Ir1 O1 C24 -75.9(4) . . . . ?
C37 Ir2 O4 C49 167.0(4) . . . . ?
N3 Ir2 O4 C49 -109.3(4) . . . . ?
N4 Ir2 O4 C49 -12.5(4) . . . . ?
Cl2 Ir2 O4 C49 74.6(4) . . . . ?
C4 C5 N1 C1 -2.7(9) . . . . ?
C4 C5 N1 Ir1 165.3(5) . . . . ?
C2 C1 N1 C5 5.3(9) . . . . ?
C6 C1 N1 C5 -177.4(6) . . . . ?
C2 C1 N1 Ir1 -161.8(5) . . . . ?
C6 C1 N1 Ir1 15.5(8) . . . . ?
C25 Ir1 N1 C5 129.4(5) . . . . ?
O1 Ir1 N1 C5 -48.6(4) . . . . ?
C12 Ir1 N1 C5 -138.0(5) . . . . ?
N2 Ir1 N1 C5 29.0(5) . . . . ?
C25 Ir1 N1 C1 -63.2(5) . . . . ?
O1 Ir1 N1 C1 118.8(5) . . . . ?
C12 Ir1 N1 C1 29.5(5) . . . . ?
N2 Ir1 N1 C1 -163.6(5) . . . . ?
C22 C23 N2 C19 2.8(9) . . . . ?
C22 C23 N2 Ir1 171.4(5) . . . . ?
C20 C19 N2 C23 -1.8(9) . . . . ?
C24 C19 N2 C23 -179.6(5) . . . . ?
C20 C19 N2 Ir1 -172.4(5) . . . . ?
C24 C19 N2 Ir1 9.9(6) . . . . ?
C25 Ir1 N2 C23 -2.1(6) . . . . ?
O1 Ir1 N2 C23 -179.9(5) . . . . ?
C12 Ir1 N2 C23 -169.3(9) . . . . ?
N1 Ir1 N2 C23 96.1(5) . . . . ?
Cl1 Ir1 N2 C23 -91.3(5) . . . . ?
C25 Ir1 N2 C19 167.1(4) . . . . ?
O1 Ir1 N2 C19 -10.6(4) . . . . ?
C12 Ir1 N2 C19 -0.1(12) . . . . ?
N1 Ir1 N2 C19 -94.7(4) . . . . ?
Cl1 Ir1 N2 C19 77.9(4) . . . . ?
C29 C30 N3 C26 1.3(9) . . . . ?
C29 C30 N3 Ir2 -167.2(5) . . . . ?
C27 C26 N3 C30 -4.1(8) . . . . ?
C31 C26 N3 C30 175.8(5) . . . . ?
C27 C26 N3 Ir2 163.7(4) . . . . ?
C31 C26 N3 Ir2 -16.3(7) . . . . ?
C50 Ir2 N3 C30 -129.7(5) . . . . ?
O4 Ir2 N3 C30 48.1(5) . . . . ?
C37 Ir2 N3 C30 138.0(5) . . . . ?
N4 Ir2 N3 C30 -29.6(5) . . . . ?
C50 Ir2 N3 C26 62.3(5) . . . . ?
O4 Ir2 N3 C26 -119.8(5) . . . . ?
C37 Ir2 N3 C26 -29.9(5) . . . . ?
N4 Ir2 N3 C26 162.5(5) . . . . ?
C47 C48 N4 C44 -1.2(10) . . . . ?
C47 C48 N4 Ir2 -175.3(5) . . . . ?
C45 C44 N4 C48 -1.2(10) . . . . ?
C49 C44 N4 C48 176.6(6) . . . . ?
C45 C44 N4 Ir2 174.0(5) . . . . ?
C49 C44 N4 Ir2 -8.2(7) . . . . ?
C50 Ir2 N4 C48 6.2(6) . . . . ?
O4 Ir2 N4 C48 -174.8(6) . . . . ?
C37 Ir2 N4 C48 -177.2(9) . . . . ?
N3 Ir2 N4 C48 -89.8(6) . . . . ?
Cl2 Ir2 N4 C48 97.8(6) . . . . ?
C50 Ir2 N4 C44 -168.2(5) . . . . ?
O4 Ir2 N4 C44 10.8(4) . . . . ?
C37 Ir2 N4 C44 8.3(12) . . . . ?
N3 Ir2 N4 C44 95.7(4) . . . . ?
Cl2 Ir2 N4 C44 -76.6(4) . . . . ?
Ir2 O4 C49 O5 -170.3(5) . . . . ?
Ir2 O4 C49 C44 12.0(7) . . . . ?
N4 C44 C49 O5 -179.7(6) . . . . ?
C45 C44 C49 O5 -1.9(9) . . . . ?
N4 C44 C49 O4 -1.9(8) . . . . ?
C45 C44 C49 O4 175.9(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 O5 0.95 2.27 3.147(8) 152.7 2_565
C8 H8 O3 0.95 2.48 3.408(8) 165.4 2_566
C20 H20 Cl1 0.95 2.84 3.480(6) 125.7 2_665
C29 H29 O2 0.95 2.39 3.340(8) 174.5 2_665
C43 H43 Cl5 0.95 2.79 3.565(8) 138.9 1_565
C34 H34 Cl2 0.95 2.98 3.830(7) 149.8 2_576
C46 H46 Cl8' 0.95 2.98 3.67(4) 130.4 2_575
C47 H47 O2 0.95 2.56 3.481(9) 164.5 1_565

_diffrn_measured_fraction_theta_max 0.910
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.918
_refine_diff_density_max         1.732
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.200