data_global
_journal_name_full               'Dalton Trans.'
#TrackingRef '- kcd549-719.cif'
_journal_coden_Cambridge         0222
_publ_contact_author_name        'Magnus Schau-Magnussen'
_publ_contact_author_address     
;
Department of Chemistry, University of Copenhagen
Universitetsparken 5
DK-2100 Copenhagen
Denmark
;
_publ_contact_author_email       magnus@kiku.dk
_publ_section_title              
;
Synthesis and X-ray crystal structure of a novel organometallic
(\m~3~-oxido)(\m~3~-imido) trinuclear iridium complex
;

loop_
_publ_author_name
_publ_author_address
'Magnus Schau-Magnussen'
;
Department of Chemistry, University of Copenhagen
Universitetsparken 5
DK-2100 Copenhagen
Denmark
;
'Phillip Malcho'
;
Department of Chemistry, University of Copenhagen
Universitetsparken 5
DK-2100 Copenhagen
Denmark
;
'Konrad Herbst'
;
Haldor Tops\/oe
Nym\/ollevej 55
DK-2800 Lyngby
Denmark
;
'Jesper Bendix'
;
Department of Chemistry, University of Copenhagen
Universitetsparken 5
DK-2100 Copenhagen
Denmark
;
#-------------------------------------------------------------------------
data_(1)
_database_code_depnum_ccdc_archive 'CCDC 793862'
#TrackingRef '- kcd549-719.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
t-Butylammonium
[(\m~3~-imido)(\m~3~-oxo)tris(\h^5^-pentamethylcyclopentadienyliridium(iii))]
triflate, dichloromethane solvate
;
_chemical_name_common            
;
t-Butylammonium ((mu!3$-imido)(mu!3$-oxo)tris(eta$5!-
pentamethylcyclopentadienyliridium(iii))) triflate, dichloromethane
solvate
;
_chemical_melting_point          ?
_chemical_formula_moiety         
'C34 H54 Ir3 N O, C4 H12 N, 3(C F3 O3 S), C H2 Cl2'
_chemical_formula_sum            'C42 H68 Cl2 F9 Ir3 N2 O10 S3'
_chemical_formula_weight         1675.66

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'
Cl Cl 0.1484 0.1585 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

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                   14.8281(15)
_cell_length_b                   13.4901(12)
_cell_length_c                   30.911(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.138(8)
_cell_angle_gamma                90.00
_cell_volume                     5550.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    122(1)
_cell_measurement_reflns_used    33751
_cell_measurement_theta_min      1.47
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3232
_exptl_absorpt_coefficient_mu    7.466
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      122(1)
_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  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_reflns_number            102014
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         27.52
_reflns_number_total             12737
_reflns_number_gt                10641
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_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.
;

_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^)+(0.0000P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12737
_refine_ls_number_parameters     655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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 0.452583(12) 0.288508(12) 0.095248(6) 0.01064(5) Uani 1 1 d . . .
Ir2 Ir 0.329836(12) 0.296983(12) 0.142425(6) 0.01056(5) Uani 1 1 d . . .
Ir3 Ir 0.245539(12) 0.265564(13) 0.042884(6) 0.01211(5) Uani 1 1 d . . .
O1 O 0.3515(2) 0.1954(2) 0.10038(10) 0.0118(6) Uani 1 1 d . . .
N1 N 0.3328(2) 0.3755(2) 0.08663(12) 0.0110(7) Uani 1 1 d . . .
C1 C 0.3213(3) 0.4846(3) 0.07876(16) 0.0159(9) Uani 1 1 d . . .
C2 C 0.4108(3) 0.5359(3) 0.11959(16) 0.0229(11) Uani 1 1 d . . .
H2A H 0.4045 0.6079 0.1149 0.028 Uiso 1 1 calc R . .
H2B H 0.4734 0.5136 0.1193 0.028 Uiso 1 1 calc R . .
H2C H 0.4117 0.5191 0.1506 0.028 Uiso 1 1 calc R . .
C3 C 0.2234(3) 0.5173(3) 0.07865(16) 0.0208(10) Uani 1 1 d . . .
H3A H 0.2153 0.5890 0.0733 0.025 Uiso 1 1 calc R . .
H3B H 0.2244 0.5010 0.1097 0.025 Uiso 1 1 calc R . .
H3C H 0.1673 0.4828 0.0528 0.025 Uiso 1 1 calc R . .
C4 C 0.3217(3) 0.5084(3) 0.03058(16) 0.0221(11) Uani 1 1 d . . .
H4A H 0.3139 0.5800 0.0248 0.026 Uiso 1 1 calc R . .
H4B H 0.2660 0.4736 0.0047 0.026 Uiso 1 1 calc R . .
H4C H 0.3854 0.4867 0.0313 0.026 Uiso 1 1 calc R . .
C10 C 0.5766(3) 0.3645(3) 0.08656(16) 0.0147(9) Uani 1 1 d . . .
C11 C 0.5424(3) 0.2802(3) 0.05495(17) 0.0167(10) Uani 1 1 d . . .
C12 C 0.5605(3) 0.1931(3) 0.08439(17) 0.0167(10) Uani 1 1 d . . .
C13 C 0.6009(3) 0.2235(3) 0.13345(17) 0.0167(10) Uani 1 1 d . . .
C14 C 0.6114(3) 0.3303(3) 0.13481(15) 0.0156(9) Uani 1 1 d . . .
C15 C 0.5914(3) 0.4668(3) 0.07146(17) 0.0245(11) Uani 1 1 d . . .
H15A H 0.6541 0.4687 0.0681 0.029 Uiso 1 1 calc R . .
H15B H 0.5950 0.5149 0.0959 0.029 Uiso 1 1 calc R . .
H15C H 0.5349 0.4834 0.0405 0.029 Uiso 1 1 calc R . .
C16 C 0.5027(3) 0.2823(3) 0.00102(17) 0.0217(11) Uani 1 1 d . . .
H16A H 0.5590 0.2811 -0.0075 0.026 Uiso 1 1 calc R . .
H16B H 0.4634 0.3429 -0.0117 0.026 Uiso 1 1 calc R . .
H16C H 0.4598 0.2243 -0.0129 0.026 Uiso 1 1 calc R . .
C17 C 0.5429(3) 0.0876(3) 0.06670(17) 0.0254(11) Uani 1 1 d . . .
H17A H 0.6022 0.0630 0.0638 0.030 Uiso 1 1 calc R . .
H17B H 0.4844 0.0848 0.0351 0.030 Uiso 1 1 calc R . .
H17C H 0.5307 0.0462 0.0896 0.030 Uiso 1 1 calc R . .
C18 C 0.6348(3) 0.1566(4) 0.17616(16) 0.0236(11) Uani 1 1 d . . .
H18A H 0.7017 0.1306 0.1835 0.028 Uiso 1 1 calc R . .
H18B H 0.5873 0.1014 0.1691 0.028 Uiso 1 1 calc R . .
H18C H 0.6375 0.1938 0.2039 0.028 Uiso 1 1 calc R . .
C19 C 0.6620(3) 0.3909(3) 0.17954(16) 0.0225(11) Uani 1 1 d . . .
H19A H 0.7346 0.3913 0.1898 0.027 Uiso 1 1 calc R . .
H19B H 0.6481 0.3622 0.2051 0.027 Uiso 1 1 calc R . .
H19C H 0.6363 0.4590 0.1731 0.027 Uiso 1 1 calc R . .
C20 C 0.3179(3) 0.3852(3) 0.20096(15) 0.0147(9) Uani 1 1 d . . .
C21 C 0.2305(3) 0.3250(3) 0.17666(15) 0.0164(10) Uani 1 1 d . . .
C22 C 0.2618(4) 0.2221(3) 0.18269(17) 0.0212(11) Uani 1 1 d . . .
C23 C 0.3681(4) 0.2199(3) 0.21009(16) 0.0199(11) Uani 1 1 d . . .
C24 C 0.4035(3) 0.3206(4) 0.22074(15) 0.0169(10) Uani 1 1 d . . .
C25 C 0.3198(4) 0.4938(3) 0.21168(16) 0.0223(11) Uani 1 1 d . . .
H25A H 0.3208 0.5029 0.2434 0.027 Uiso 1 1 calc R . .
H25B H 0.2598 0.5256 0.1870 0.027 Uiso 1 1 calc R . .
H25C H 0.3800 0.5239 0.2117 0.027 Uiso 1 1 calc R . .
C26 C 0.1239(3) 0.3604(4) 0.15347(17) 0.0261(12) Uani 1 1 d . . .
H26A H 0.0937 0.3506 0.1757 0.031 Uiso 1 1 calc R . .
H26B H 0.0859 0.3227 0.1238 0.031 Uiso 1 1 calc R . .
H26C H 0.1223 0.4310 0.1457 0.031 Uiso 1 1 calc R . .
C27 C 0.1940(4) 0.1349(4) 0.1651(2) 0.0355(14) Uani 1 1 d . . .
H27A H 0.1773 0.1112 0.1907 0.043 Uiso 1 1 calc R . .
H27B H 0.2277 0.0819 0.1561 0.043 Uiso 1 1 calc R . .
H27C H 0.1322 0.1540 0.1370 0.043 Uiso 1 1 calc R . .
C28 C 0.4328(4) 0.1291(4) 0.22713(18) 0.0350(14) Uani 1 1 d . . .
H28A H 0.4360 0.1075 0.2581 0.042 Uiso 1 1 calc R . .
H28B H 0.5006 0.1444 0.2311 0.042 Uiso 1 1 calc R . .
H28C H 0.4040 0.0760 0.2033 0.042 Uiso 1 1 calc R . .
C29 C 0.5078(3) 0.3531(4) 0.25025(17) 0.0300(12) Uani 1 1 d . . .
H29A H 0.5169 0.3692 0.2828 0.036 Uiso 1 1 calc R . .
H29B H 0.5218 0.4120 0.2356 0.036 Uiso 1 1 calc R . .
H29C H 0.5541 0.2998 0.2519 0.036 Uiso 1 1 calc R . .
C30 C 0.1341(3) 0.1502(3) 0.00676(16) 0.0216(11) Uani 1 1 d . . .
C31 C 0.1946(3) 0.1654(3) -0.01778(16) 0.0204(10) Uani 1 1 d . . .
C32 C 0.1792(3) 0.2664(3) -0.03577(15) 0.0186(10) Uani 1 1 d . . .
C33 C 0.1086(3) 0.3126(4) -0.02242(15) 0.0181(10) Uani 1 1 d . . .
C34 C 0.0820(3) 0.2416(4) 0.00452(17) 0.0232(11) Uani 1 1 d . . .
C35 C 0.1265(4) 0.0553(4) 0.03012(18) 0.0357(13) Uani 1 1 d . . .
H35A H 0.0887 0.0065 0.0052 0.043 Uiso 1 1 calc R . .
H35B H 0.0918 0.0676 0.0502 0.043 Uiso 1 1 calc R . .
H35C H 0.1941 0.0298 0.0502 0.043 Uiso 1 1 calc R . .
C36 C 0.2567(4) 0.0876(4) -0.02653(18) 0.0315(13) Uani 1 1 d . . .
H36A H 0.2138 0.0478 -0.0546 0.038 Uiso 1 1 calc R . .
H36B H 0.2875 0.0447 0.0018 0.038 Uiso 1 1 calc R . .
H36C H 0.3095 0.1195 -0.0325 0.038 Uiso 1 1 calc R . .
C37 C 0.2201(4) 0.3095(4) -0.06793(17) 0.0262(11) Uani 1 1 d . . .
H37A H 0.1736 0.2959 -0.1016 0.031 Uiso 1 1 calc R . .
H37B H 0.2856 0.2797 -0.0604 0.031 Uiso 1 1 calc R . .
H37C H 0.2279 0.3813 -0.0629 0.031 Uiso 1 1 calc R . .
C38 C 0.0589(4) 0.4109(4) -0.04019(17) 0.0307(12) Uani 1 1 d . . .
H38A H -0.0009 0.4018 -0.0709 0.037 Uiso 1 1 calc R . .
H38B H 0.1059 0.4557 -0.0448 0.037 Uiso 1 1 calc R . .
H38C H 0.0392 0.4394 -0.0165 0.037 Uiso 1 1 calc R . .
C39 C 0.0063(4) 0.2591(5) 0.02369(19) 0.0395(15) Uani 1 1 d . . .
H39A H -0.0614 0.2484 -0.0021 0.047 Uiso 1 1 calc R . .
H39B H 0.0123 0.3274 0.0355 0.047 Uiso 1 1 calc R . .
H39C H 0.0187 0.2129 0.0502 0.047 Uiso 1 1 calc R . .
C5 C 0.9837(3) 0.5435(3) 0.23389(17) 0.0207(10) Uani 1 1 d . . .
N5 N 0.9827(3) 0.6547(3) 0.24173(14) 0.0221(9) Uani 1 1 d . . .
H5A H 0.9181 0.6767 0.2288 0.027 Uiso 1 1 calc R . .
H5B H 1.0164 0.6860 0.2272 0.027 Uiso 1 1 calc R . .
H5C H 1.0129 0.6680 0.2739 0.027 Uiso 1 1 calc R . .
C6 C 0.9256(4) 0.4959(4) 0.25835(18) 0.0283(12) Uani 1 1 d . . .
H6A H 0.9244 0.4239 0.2541 0.034 Uiso 1 1 calc R . .
H6B H 0.8567 0.5214 0.2440 0.034 Uiso 1 1 calc R . .
H6C H 0.9583 0.5117 0.2928 0.034 Uiso 1 1 calc R . .
C7 C 1.0927(3) 0.5102(4) 0.25626(17) 0.0264(11) Uani 1 1 d . . .
H7A H 1.0957 0.4386 0.2519 0.032 Uiso 1 1 calc R . .
H7B H 1.1242 0.5259 0.2907 0.032 Uiso 1 1 calc R . .
H7C H 1.1284 0.5448 0.2406 0.032 Uiso 1 1 calc R . .
C8 C 0.9330(3) 0.5255(4) 0.17985(16) 0.0275(12) Uani 1 1 d . . .
H8A H 0.9320 0.4542 0.1735 0.033 Uiso 1 1 calc R . .
H8B H 0.9703 0.5599 0.1649 0.033 Uiso 1 1 calc R . .
H8C H 0.8640 0.5506 0.1662 0.033 Uiso 1 1 calc R . .
S40 S 0.87972(9) 0.15764(11) 0.11567(5) 0.0301(3) Uani 1 1 d . . .
O41 O 0.7992(3) 0.1055(3) 0.12010(14) 0.0418(10) Uani 1 1 d . . .
O42 O 0.9119(3) 0.1162(3) 0.08192(14) 0.0437(10) Uani 1 1 d . . .
O43 O 0.9610(3) 0.1906(3) 0.16115(13) 0.0430(10) Uani 1 1 d . . .
C40 C 0.8237(4) 0.2761(4) 0.08936(19) 0.0274(12) Uani 1 1 d . . .
F41 F 0.8867(2) 0.3343(2) 0.08053(11) 0.0388(8) Uani 1 1 d . . .
F42 F 0.7951(2) 0.3264(3) 0.11809(13) 0.0470(9) Uani 1 1 d . . .
F43 F 0.7418(2) 0.2631(3) 0.04724(11) 0.0476(9) Uani 1 1 d . . .
S50 S 0.15650(9) 0.73380(9) 0.17967(4) 0.0214(3) Uani 1 1 d . . .
O51 O 0.1146(3) 0.6446(2) 0.15257(12) 0.0317(8) Uani 1 1 d . . .
O52 O 0.2611(3) 0.7496(3) 0.19303(14) 0.0371(9) Uani 1 1 d . . .
O53 O 0.1261(3) 0.7538(2) 0.21741(12) 0.0295(8) Uani 1 1 d . . .
C50 C 0.0944(4) 0.8319(4) 0.13583(18) 0.0284(12) Uani 1 1 d . . .
F51 F 0.1284(3) 0.9205(2) 0.15385(11) 0.0458(8) Uani 1 1 d . . .
F52 F -0.0047(2) 0.8313(2) 0.12239(12) 0.0470(9) Uani 1 1 d . . .
F53 F 0.1072(3) 0.8199(3) 0.09624(11) 0.0498(9) Uani 1 1 d . . .
S60 S 0.30715(10) 0.22326(9) 0.32068(5) 0.0234(3) Uani 1 1 d . . .
O61 O 0.2152(3) 0.2327(3) 0.27655(13) 0.0388(10) Uani 1 1 d . . .
O62 O 0.3977(3) 0.2220(3) 0.31461(14) 0.0404(10) Uani 1 1 d . . .
O63 O 0.3023(3) 0.1531(2) 0.35447(14) 0.0407(10) Uani 1 1 d . . .
C60 C 0.3140(4) 0.3417(4) 0.34973(18) 0.0318(12) Uani 1 1 d . . .
F61 F 0.3926(3) 0.3453(2) 0.39331(11) 0.0536(9) Uani 1 1 d . . .
F62 F 0.2316(3) 0.3603(2) 0.35547(12) 0.0503(9) Uani 1 1 d . . .
F63 F 0.3248(3) 0.4157(2) 0.32374(12) 0.0557(10) Uani 1 1 d . . .
C70 C 0.3676(4) 0.8305(4) 0.11721(16) 0.0262(11) Uani 1 1 d . . .
H70A H 0.3298 0.8076 0.1349 0.031 Uiso 1 1 calc R . .
H70B H 0.4343 0.7979 0.1315 0.031 Uiso 1 1 calc R . .
Cl71 Cl 0.38297(9) 0.96066(9) 0.12271(4) 0.0311(3) Uani 1 1 d . . .
Cl72 Cl 0.30156(11) 0.79691(10) 0.05541(5) 0.0388(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
Ir1 0.00883(9) 0.01200(10) 0.01107(9) 0.00108(6) 0.00435(7) -0.00002(6)
Ir2 0.01110(9) 0.01127(10) 0.00977(9) 0.00019(6) 0.00502(7) 0.00005(6)
Ir3 0.00943(8) 0.01669(10) 0.00985(9) -0.00059(7) 0.00393(7) -0.00034(7)
O1 0.0098(14) 0.0111(16) 0.0136(16) -0.0027(12) 0.0043(13) -0.0015(12)
N1 0.0117(17) 0.0123(19) 0.0097(18) 0.0002(14) 0.0055(15) 0.0012(14)
C1 0.020(2) 0.008(2) 0.019(2) 0.0054(18) 0.0087(19) 0.0029(18)
C2 0.023(2) 0.013(3) 0.032(3) 0.004(2) 0.012(2) 0.001(2)
C3 0.021(2) 0.018(3) 0.024(3) 0.006(2) 0.010(2) 0.006(2)
C4 0.028(3) 0.016(3) 0.026(3) 0.007(2) 0.015(2) 0.005(2)
C10 0.011(2) 0.017(2) 0.020(2) 0.0014(19) 0.0097(18) -0.0006(18)
C11 0.011(2) 0.025(3) 0.018(2) 0.002(2) 0.0099(19) 0.0015(19)
C12 0.009(2) 0.019(3) 0.024(3) -0.001(2) 0.0089(19) 0.0004(18)
C13 0.011(2) 0.019(3) 0.020(3) 0.0018(19) 0.0061(19) -0.0006(18)
C14 0.006(2) 0.024(3) 0.015(2) 0.002(2) 0.0037(18) -0.0028(19)
C15 0.022(3) 0.026(3) 0.029(3) 0.006(2) 0.014(2) -0.001(2)
C16 0.020(2) 0.030(3) 0.018(3) 0.000(2) 0.011(2) 0.002(2)
C17 0.021(3) 0.023(3) 0.029(3) 0.000(2) 0.009(2) 0.004(2)
C18 0.016(2) 0.031(3) 0.019(3) 0.009(2) 0.003(2) 0.009(2)
C19 0.016(2) 0.026(3) 0.021(3) 0.001(2) 0.005(2) -0.002(2)
C20 0.017(2) 0.016(2) 0.012(2) -0.0007(18) 0.0080(18) 0.0003(19)
C21 0.017(2) 0.022(3) 0.013(2) -0.0034(19) 0.0104(19) -0.002(2)
C22 0.035(3) 0.021(3) 0.020(3) -0.002(2) 0.023(2) -0.004(2)
C23 0.035(3) 0.021(3) 0.009(2) 0.0014(19) 0.015(2) 0.004(2)
C24 0.018(2) 0.027(3) 0.006(2) 0.0016(19) 0.0057(18) 0.007(2)
C25 0.029(3) 0.020(3) 0.019(2) -0.005(2) 0.011(2) 0.002(2)
C26 0.014(2) 0.040(3) 0.025(3) -0.008(2) 0.009(2) -0.003(2)
C27 0.053(4) 0.029(3) 0.041(3) -0.012(3) 0.036(3) -0.021(3)
C28 0.055(4) 0.027(3) 0.026(3) 0.010(2) 0.020(3) 0.025(3)
C29 0.021(3) 0.047(3) 0.016(3) -0.008(2) 0.002(2) 0.006(2)
C30 0.019(2) 0.023(3) 0.016(2) -0.007(2) 0.0016(19) -0.013(2)
C31 0.014(2) 0.027(3) 0.013(2) -0.007(2) -0.0003(19) -0.002(2)
C32 0.016(2) 0.028(3) 0.008(2) -0.0020(19) 0.0014(18) -0.001(2)
C33 0.011(2) 0.030(3) 0.010(2) 0.000(2) 0.0021(18) 0.005(2)
C34 0.011(2) 0.041(3) 0.014(2) -0.003(2) 0.0023(19) -0.006(2)
C35 0.030(3) 0.035(3) 0.032(3) -0.001(3) 0.005(2) -0.016(3)
C36 0.025(3) 0.032(3) 0.031(3) -0.014(2) 0.006(2) 0.001(2)
C37 0.030(3) 0.036(3) 0.013(2) 0.003(2) 0.010(2) -0.001(2)
C38 0.027(3) 0.035(3) 0.016(3) -0.001(2) -0.003(2) 0.008(2)
C39 0.017(3) 0.075(4) 0.026(3) -0.004(3) 0.010(2) -0.007(3)
C5 0.018(2) 0.017(3) 0.026(3) -0.004(2) 0.009(2) -0.002(2)
N5 0.019(2) 0.021(2) 0.025(2) 0.0003(18) 0.0082(17) -0.0004(17)
C6 0.027(3) 0.025(3) 0.032(3) -0.003(2) 0.013(2) -0.008(2)
C7 0.024(3) 0.027(3) 0.028(3) -0.001(2) 0.012(2) 0.001(2)
C8 0.022(3) 0.030(3) 0.026(3) -0.004(2) 0.006(2) 0.001(2)
S40 0.0230(7) 0.0416(9) 0.0270(7) 0.0065(6) 0.0124(6) -0.0034(6)
O41 0.032(2) 0.053(3) 0.042(2) 0.004(2) 0.0179(19) -0.0185(19)
O42 0.050(2) 0.042(2) 0.054(3) -0.001(2) 0.037(2) 0.003(2)
O43 0.025(2) 0.070(3) 0.023(2) 0.0144(19) 0.0000(16) -0.0120(19)
C40 0.017(2) 0.040(3) 0.027(3) -0.001(2) 0.012(2) -0.002(2)
F41 0.0281(16) 0.0398(19) 0.054(2) 0.0119(16) 0.0237(16) 0.0056(15)
F42 0.0340(18) 0.056(2) 0.062(2) -0.0202(19) 0.0317(18) -0.0031(17)
F43 0.0276(18) 0.072(3) 0.0286(19) 0.0046(17) -0.0012(15) 0.0061(17)
S50 0.0191(6) 0.0218(7) 0.0223(7) -0.0015(5) 0.0082(5) -0.0019(5)
O51 0.039(2) 0.0197(19) 0.035(2) -0.0060(16) 0.0147(18) -0.0009(16)
O52 0.0227(19) 0.047(2) 0.037(2) -0.0008(19) 0.0088(17) -0.0045(18)
O53 0.039(2) 0.027(2) 0.028(2) 0.0000(16) 0.0195(18) -0.0031(17)
C50 0.034(3) 0.023(3) 0.028(3) -0.001(2) 0.014(2) -0.007(2)
F51 0.068(2) 0.0204(17) 0.047(2) -0.0028(15) 0.0236(18) -0.0116(16)
F52 0.0322(18) 0.043(2) 0.051(2) 0.0065(17) 0.0046(16) 0.0072(16)
F53 0.075(3) 0.051(2) 0.0289(19) 0.0036(16) 0.0284(19) -0.0010(19)
S60 0.0274(7) 0.0260(7) 0.0226(7) -0.0024(5) 0.0162(6) -0.0023(5)
O61 0.025(2) 0.060(3) 0.027(2) -0.0099(19) 0.0071(17) -0.0102(19)
O62 0.028(2) 0.069(3) 0.030(2) -0.0041(19) 0.0178(18) 0.0015(19)
O63 0.067(3) 0.024(2) 0.049(2) 0.0056(18) 0.041(2) 0.003(2)
C60 0.039(3) 0.031(3) 0.023(3) 0.004(2) 0.012(3) -0.001(3)
F61 0.071(2) 0.048(2) 0.0225(17) -0.0072(16) 0.0035(17) -0.0081(19)
F62 0.076(3) 0.038(2) 0.051(2) 0.0100(17) 0.041(2) 0.0259(18)
F63 0.082(3) 0.0316(19) 0.050(2) 0.0146(17) 0.026(2) -0.0126(19)
C70 0.032(3) 0.020(3) 0.021(3) 0.001(2) 0.007(2) -0.001(2)
Cl71 0.0398(7) 0.0234(7) 0.0272(7) -0.0032(5) 0.0120(6) -0.0022(6)
Cl72 0.0500(9) 0.0329(8) 0.0277(7) -0.0092(6) 0.0118(7) -0.0015(7)

_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 O1 2.014(3) . y
Ir1 N1 2.046(3) . y
Ir1 C13 2.170(4) . y
Ir1 C11 2.190(4) . y
Ir1 C12 2.192(4) . y
Ir1 C14 2.196(4) . y
Ir1 C10 2.222(4) . y
Ir1 Ir3 2.7862(4) . y
Ir1 Ir2 2.7912(3) . y
Ir2 O1 2.010(3) . y
Ir2 N1 2.041(3) . y
Ir2 C22 2.167(4) . y
Ir2 C23 2.176(4) . y
Ir2 C21 2.192(4) . y
Ir2 C24 2.197(4) . y
Ir2 C20 2.237(4) . y
Ir2 Ir3 2.7966(4) . y
Ir3 O1 2.016(3) . y
Ir3 N1 2.040(3) . y
Ir3 C31 2.160(4) . y
Ir3 C32 2.184(4) . y
Ir3 C30 2.185(4) . y
Ir3 C34 2.204(4) . y
Ir3 C33 2.234(4) . y
N1 C1 1.490(5) . y
C1 C3 1.515(6) . ?
C1 C4 1.526(6) . ?
C1 C2 1.536(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C10 C14 1.423(6) . ?
C10 C11 1.438(6) . ?
C10 C15 1.504(6) . ?
C11 C12 1.438(6) . ?
C11 C16 1.504(6) . ?
C12 C13 1.424(6) . ?
C12 C17 1.506(6) . ?
C13 C14 1.447(6) . ?
C13 C18 1.492(6) . ?
C14 C19 1.493(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.430(6) . ?
C20 C24 1.435(6) . ?
C20 C25 1.499(6) . ?
C21 C22 1.449(6) . ?
C21 C26 1.498(6) . ?
C22 C23 1.424(7) . ?
C22 C27 1.486(6) . ?
C23 C24 1.442(6) . ?
C23 C28 1.501(6) . ?
C24 C29 1.474(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.422(6) . ?
C30 C34 1.441(7) . ?
C30 C35 1.497(7) . ?
C31 C32 1.451(6) . ?
C31 C36 1.497(6) . ?
C32 C33 1.427(6) . ?
C32 C37 1.492(6) . ?
C33 C34 1.433(6) . ?
C33 C38 1.498(6) . ?
C34 C39 1.500(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C5 C6 1.516(6) . ?
C5 C7 1.519(6) . ?
C5 C8 1.520(6) . ?
C5 N5 1.521(6) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
S40 O42 1.438(4) . ?
S40 O41 1.443(3) . ?
S40 O43 1.461(4) . ?
S40 C40 1.820(5) . ?
C40 F42 1.326(6) . ?
C40 F41 1.337(5) . ?
C40 F43 1.344(6) . ?
S50 O52 1.435(4) . ?
S50 O51 1.442(3) . ?
S50 O53 1.449(3) . ?
S50 C50 1.826(5) . ?
C50 F51 1.321(5) . ?
C50 F53 1.328(6) . ?
C50 F52 1.339(6) . ?
S60 O63 1.434(3) . ?
S60 O62 1.435(4) . ?
S60 O61 1.448(4) . ?
S60 C60 1.813(6) . ?
C60 F62 1.333(6) . ?
C60 F63 1.335(6) . ?
C60 F61 1.339(6) . ?
C70 Cl71 1.769(5) . ?
C70 Cl72 1.779(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?

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
O1 Ir1 N1 74.63(12) . . y
O1 Ir1 C13 108.40(14) . . ?
N1 Ir1 C13 156.33(15) . . ?
O1 Ir1 C11 132.25(14) . . ?
N1 Ir1 C11 131.72(15) . . ?
C13 Ir1 C11 64.21(17) . . ?
O1 Ir1 C12 105.32(14) . . ?
N1 Ir1 C12 165.35(15) . . ?
C13 Ir1 C12 38.10(16) . . ?
C11 Ir1 C12 38.30(16) . . ?
O1 Ir1 C14 140.23(14) . . ?
N1 Ir1 C14 125.59(15) . . ?
C13 Ir1 C14 38.70(16) . . ?
C11 Ir1 C14 63.79(16) . . ?
C12 Ir1 C14 63.87(16) . . ?
O1 Ir1 C10 168.77(13) . . ?
N1 Ir1 C10 115.90(15) . . ?
C13 Ir1 C10 63.77(16) . . ?
C11 Ir1 C10 38.03(16) . . ?
C12 Ir1 C10 63.48(16) . . ?
C14 Ir1 C10 37.57(15) . . ?
O1 Ir1 Ir3 46.29(8) . . ?
N1 Ir1 Ir3 46.92(9) . . ?
C13 Ir1 Ir3 149.79(12) . . ?
C11 Ir1 Ir3 117.01(12) . . ?
C12 Ir1 Ir3 122.53(12) . . ?
C14 Ir1 Ir3 171.51(12) . . ?
C10 Ir1 Ir3 137.71(11) . . ?
O1 Ir1 Ir2 46.02(8) . . ?
N1 Ir1 Ir2 46.85(9) . . ?
C13 Ir1 Ir2 118.02(12) . . ?
C11 Ir1 Ir2 177.19(12) . . ?
C12 Ir1 Ir2 142.39(12) . . ?
C14 Ir1 Ir2 119.00(11) . . ?
C10 Ir1 Ir2 143.99(11) . . ?
Ir3 Ir1 Ir2 60.187(10) . . y
O1 Ir2 N1 74.82(13) . . y
O1 Ir2 C22 107.53(14) . . ?
N1 Ir2 C22 156.40(17) . . ?
O1 Ir2 C23 104.32(14) . . ?
N1 Ir2 C23 165.23(16) . . ?
C22 Ir2 C23 38.28(18) . . ?
O1 Ir2 C21 139.72(14) . . ?
N1 Ir2 C21 126.01(15) . . ?
C22 Ir2 C21 38.84(17) . . ?
C23 Ir2 C21 64.17(17) . . ?
O1 Ir2 C24 131.92(14) . . ?
N1 Ir2 C24 132.11(16) . . ?
C22 Ir2 C24 64.27(18) . . ?
C23 Ir2 C24 38.50(17) . . ?
C21 Ir2 C24 63.67(16) . . ?
O1 Ir2 C20 167.99(14) . . ?
N1 Ir2 C20 116.51(15) . . ?
C22 Ir2 C20 63.94(16) . . ?
C23 Ir2 C20 63.69(16) . . ?
C21 Ir2 C20 37.66(15) . . ?
C24 Ir2 C20 37.76(15) . . ?
O1 Ir2 Ir1 46.15(8) . . ?
N1 Ir2 Ir1 46.99(9) . . ?
C22 Ir2 Ir1 148.97(12) . . ?
C23 Ir2 Ir1 121.92(12) . . ?
C21 Ir2 Ir1 172.19(12) . . ?
C24 Ir2 Ir1 117.37(11) . . ?
C20 Ir2 Ir1 138.29(11) . . ?
O1 Ir2 Ir3 46.09(8) . . ?
N1 Ir2 Ir3 46.73(9) . . ?
C22 Ir2 Ir3 117.76(13) . . ?
C23 Ir2 Ir3 141.83(12) . . ?
C21 Ir2 Ir3 119.19(11) . . ?
C24 Ir2 Ir3 177.14(11) . . ?
C20 Ir2 Ir3 144.52(11) . . ?
Ir1 Ir2 Ir3 59.817(10) . . y
O1 Ir3 N1 74.71(12) . . y
O1 Ir3 C31 108.07(15) . . ?
N1 Ir3 C31 155.17(15) . . ?
O1 Ir3 C32 141.02(14) . . ?
N1 Ir3 C32 125.26(15) . . ?
C31 Ir3 C32 39.02(17) . . ?
O1 Ir3 C30 103.68(14) . . ?
N1 Ir3 C30 166.60(15) . . ?
C31 Ir3 C30 38.20(17) . . ?
C32 Ir3 C30 64.31(17) . . ?
O1 Ir3 C34 130.64(15) . . ?
N1 Ir3 C34 133.60(16) . . ?
C31 Ir3 C34 63.90(17) . . ?
C32 Ir3 C34 63.43(17) . . ?
C30 Ir3 C34 38.32(17) . . ?
O1 Ir3 C33 167.27(14) . . ?
N1 Ir3 C33 116.83(15) . . ?
C31 Ir3 C33 64.04(17) . . ?
C32 Ir3 C33 37.67(16) . . ?
C30 Ir3 C33 63.81(17) . . ?
C34 Ir3 C33 37.68(17) . . ?
O1 Ir3 Ir1 46.24(8) . . ?
N1 Ir3 Ir1 47.09(9) . . ?
C31 Ir3 Ir1 116.64(12) . . ?
C32 Ir3 Ir1 119.12(12) . . ?
C30 Ir3 Ir1 140.16(13) . . ?
C34 Ir3 Ir1 176.85(13) . . ?
C33 Ir3 Ir1 145.47(12) . . ?
O1 Ir3 Ir2 45.91(8) . . ?
N1 Ir3 Ir2 46.76(9) . . ?
C31 Ir3 Ir2 149.98(13) . . ?
C32 Ir3 Ir2 171.00(12) . . ?
C30 Ir3 Ir2 122.75(12) . . ?
C34 Ir3 Ir2 117.82(12) . . ?
C33 Ir3 Ir2 137.64(11) . . ?
Ir1 Ir3 Ir2 59.996(10) . . y
Ir2 O1 Ir1 87.83(11) . . y
Ir2 O1 Ir3 88.00(11) . . y
Ir1 O1 Ir3 87.47(11) . . y
C1 N1 Ir3 128.1(3) . . ?
C1 N1 Ir2 127.4(3) . . ?
Ir3 N1 Ir2 86.52(13) . . y
C1 N1 Ir1 128.2(3) . . ?
Ir3 N1 Ir1 85.99(13) . . y
Ir2 N1 Ir1 86.16(13) . . y
N1 C1 C3 109.2(3) . . ?
N1 C1 C4 108.5(3) . . ?
C3 C1 C4 110.6(4) . . ?
N1 C1 C2 108.4(3) . . ?
C3 C1 C2 110.6(4) . . ?
C4 C1 C2 109.5(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C14 C10 C11 108.2(4) . . ?
C14 C10 C15 126.0(4) . . ?
C11 C10 C15 124.8(4) . . ?
C14 C10 Ir1 70.2(2) . . ?
C11 C10 Ir1 69.8(2) . . ?
C15 C10 Ir1 134.6(3) . . ?
C12 C11 C10 107.7(4) . . ?
C12 C11 C16 126.1(4) . . ?
C10 C11 C16 125.9(4) . . ?
C12 C11 Ir1 70.9(2) . . ?
C10 C11 Ir1 72.2(2) . . ?
C16 C11 Ir1 126.2(3) . . ?
C13 C12 C11 108.2(4) . . ?
C13 C12 C17 125.7(4) . . ?
C11 C12 C17 126.1(4) . . ?
C13 C12 Ir1 70.1(2) . . ?
C11 C12 Ir1 70.8(2) . . ?
C17 C12 Ir1 126.1(3) . . ?
C12 C13 C14 107.9(4) . . ?
C12 C13 C18 126.0(4) . . ?
C14 C13 C18 125.9(4) . . ?
C12 C13 Ir1 71.8(2) . . ?
C14 C13 Ir1 71.6(2) . . ?
C18 C13 Ir1 126.2(3) . . ?
C10 C14 C13 107.9(4) . . ?
C10 C14 C19 126.5(4) . . ?
C13 C14 C19 125.2(4) . . ?
C10 C14 Ir1 72.2(2) . . ?
C13 C14 Ir1 69.7(2) . . ?
C19 C14 Ir1 129.3(3) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C24 107.8(4) . . ?
C21 C20 C25 126.5(4) . . ?
C24 C20 C25 124.9(4) . . ?
C21 C20 Ir2 69.5(2) . . ?
C24 C20 Ir2 69.6(2) . . ?
C25 C20 Ir2 134.3(3) . . ?
C20 C21 C22 108.2(4) . . ?
C20 C21 C26 126.3(4) . . ?
C22 C21 C26 125.2(4) . . ?
C20 C21 Ir2 72.9(2) . . ?
C22 C21 Ir2 69.7(2) . . ?
C26 C21 Ir2 128.0(3) . . ?
C23 C22 C21 107.7(4) . . ?
C23 C22 C27 126.5(4) . . ?
C21 C22 C27 125.8(5) . . ?
C23 C22 Ir2 71.2(3) . . ?
C21 C22 Ir2 71.5(2) . . ?
C27 C22 Ir2 124.8(3) . . ?
C22 C23 C24 108.2(4) . . ?
C22 C23 C28 126.5(4) . . ?
C24 C23 C28 125.2(5) . . ?
C22 C23 Ir2 70.5(3) . . ?
C24 C23 Ir2 71.5(2) . . ?
C28 C23 Ir2 125.7(3) . . ?
C20 C24 C23 108.1(4) . . ?
C20 C24 C29 124.9(4) . . ?
C23 C24 C29 126.8(4) . . ?
C20 C24 Ir2 72.6(2) . . ?
C23 C24 Ir2 70.0(2) . . ?
C29 C24 Ir2 127.0(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C34 107.6(4) . . ?
C31 C30 C35 125.4(4) . . ?
C34 C30 C35 127.1(4) . . ?
C31 C30 Ir3 69.9(2) . . ?
C34 C30 Ir3 71.5(2) . . ?
C35 C30 Ir3 124.2(3) . . ?
C30 C31 C32 108.1(4) . . ?
C30 C31 C36 125.4(4) . . ?
C32 C31 C36 126.4(4) . . ?
C30 C31 Ir3 71.9(2) . . ?
C32 C31 Ir3 71.4(2) . . ?
C36 C31 Ir3 126.0(3) . . ?
C33 C32 C31 108.1(4) . . ?
C33 C32 C37 126.0(4) . . ?
C31 C32 C37 125.5(4) . . ?
C33 C32 Ir3 73.0(2) . . ?
C31 C32 Ir3 69.6(2) . . ?
C37 C32 Ir3 128.9(3) . . ?
C32 C33 C34 107.5(4) . . ?
C32 C33 C38 125.8(4) . . ?
C34 C33 C38 126.0(4) . . ?
C32 C33 Ir3 69.3(2) . . ?
C34 C33 Ir3 70.0(2) . . ?
C38 C33 Ir3 133.4(3) . . ?
C33 C34 C30 108.7(4) . . ?
C33 C34 C39 124.7(5) . . ?
C30 C34 C39 126.4(5) . . ?
C33 C34 Ir3 72.3(2) . . ?
C30 C34 Ir3 70.1(2) . . ?
C39 C34 Ir3 127.0(3) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C6 C5 C7 111.8(4) . . ?
C6 C5 C8 111.5(4) . . ?
C7 C5 C8 111.4(4) . . ?
C6 C5 N5 106.9(4) . . ?
C7 C5 N5 107.6(4) . . ?
C8 C5 N5 107.4(4) . . ?
C5 N5 H5A 109.5 . . ?
C5 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
C5 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O42 S40 O41 115.6(2) . . ?
O42 S40 O43 114.8(2) . . ?
O41 S40 O43 115.0(2) . . ?
O42 S40 C40 104.5(2) . . ?
O41 S40 C40 103.7(2) . . ?
O43 S40 C40 100.5(2) . . ?
F42 C40 F41 107.2(4) . . ?
F42 C40 F43 107.3(4) . . ?
F41 C40 F43 107.0(4) . . ?
F42 C40 S40 111.5(4) . . ?
F41 C40 S40 112.6(3) . . ?
F43 C40 S40 110.9(4) . . ?
O52 S50 O51 115.2(2) . . ?
O52 S50 O53 114.9(2) . . ?
O51 S50 O53 114.6(2) . . ?
O52 S50 C50 103.5(2) . . ?
O51 S50 C50 103.1(2) . . ?
O53 S50 C50 103.2(2) . . ?
F51 C50 F53 108.4(4) . . ?
F51 C50 F52 107.3(4) . . ?
F53 C50 F52 107.2(4) . . ?
F51 C50 S50 111.6(4) . . ?
F53 C50 S50 111.5(4) . . ?
F52 C50 S50 110.6(3) . . ?
O63 S60 O62 115.9(2) . . ?
O63 S60 O61 114.5(2) . . ?
O62 S60 O61 115.1(2) . . ?
O63 S60 C60 103.3(2) . . ?
O62 S60 C60 102.9(2) . . ?
O61 S60 C60 102.3(2) . . ?
F62 C60 F63 107.4(4) . . ?
F62 C60 F61 107.6(4) . . ?
F63 C60 F61 107.2(4) . . ?
F62 C60 S60 112.2(4) . . ?
F63 C60 S60 110.9(4) . . ?
F61 C60 S60 111.4(4) . . ?
Cl71 C70 Cl72 110.0(3) . . ?
Cl71 C70 H70A 109.7 . . ?
Cl72 C70 H70A 109.7 . . ?
Cl71 C70 H70B 109.7 . . ?
Cl72 C70 H70B 109.7 . . ?
H70A C70 H70B 108.2 . . ?

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
N5 H5A O61 0.91 2.05 2.928(5) 160.9 2_655
N5 H5B O53 0.91 2.00 2.878(5) 161.2 1_655
N5 H5C O43 0.91 1.90 2.781(5) 164.0 2_755

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.164
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.271

#-------------------------------------------------------------------------
data_(2)
_database_code_depnum_ccdc_archive 'CCDC 793863'
#TrackingRef '- kcd549-719.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
[(\m~3~-imido)(\m~3~-oxo)tris(\h^5^-pentamethylcyclopentadienyliridium(iii))]
triflate
;
_chemical_name_common            
;
((mu!3$-imido)(mu!3$-oxo)tris(eta$5!-
pentamethylcyclopentadienyliridium(iii))) triflate
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H54 Ir3 N O, 2(C F3 O3 S)'
_chemical_formula_sum            'C36 H54 F6 Ir3 N O7 S2'
_chemical_formula_weight         1367.52

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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'

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

_cell_length_a                   21.5130(8)
_cell_length_b                   13.535(3)
_cell_length_c                   14.3094(14)
_cell_angle_alpha                90.000
_cell_angle_beta                 93.085(9)
_cell_angle_gamma                90.000
_cell_volume                     4160.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    122(1)
_cell_measurement_reflns_used    29157
_cell_measurement_theta_min      1.43
_cell_measurement_theta_max      34.16

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2600
_exptl_absorpt_coefficient_mu    9.746
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_T_max  0.315
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      122(1)
_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  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_reflns_number            48722
_diffrn_reflns_av_R_equivalents  0.1180
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4991
_reflns_number_gt                4440
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_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.
;

_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^)+(0.0386P)^2^+4.0274P] 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         4991
_refine_ls_number_parameters     296
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0760
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.098
_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 0.255419(10) 0.0000 0.218396(16) 0.01620(8) Uani 1 2 d S . .
Ir2 Ir 0.144256(7) 0.103104(12) 0.234157(12) 0.01928(7) Uani 1 1 d . . .
O1 O 0.18935(19) 0.0000 0.3120(3) 0.0188(8) Uani 1 2 d S . .
N1 N 0.1723(2) 0.0000 0.1417(4) 0.0180(10) Uani 1 2 d S . .
C1 C 0.1626(3) 0.0000 0.0378(5) 0.0236(13) Uani 1 2 d S . .
C2 C 0.1927(2) 0.0915(3) -0.0014(4) 0.0265(10) Uani 1 1 d . . .
H2A H 0.1860 0.0922 -0.0697 0.032 Uiso 1 1 calc R . .
H2B H 0.2375 0.0906 0.0152 0.032 Uiso 1 1 calc R . .
H2C H 0.1741 0.1507 0.0249 0.032 Uiso 1 1 calc R . .
C3 C 0.0937(3) 0.0000 0.0130(5) 0.0302(15) Uani 1 2 d S . .
H3A H 0.0748 0.0591 0.0391 0.036 Uiso 1 1 d R . .
H3B H 0.0866 0.0000 -0.0552 0.036 Uiso 1 2 d SR . .
C11 C 0.3415(3) 0.0000 0.1368(5) 0.0220(13) Uani 1 2 d S . .
C12 C 0.3401(2) 0.0520(3) 0.2918(3) 0.0247(10) Uani 1 1 d . . .
C13 C 0.3404(2) 0.0847(3) 0.1958(3) 0.0226(9) Uani 1 1 d . . .
C14 C 0.3553(3) 0.0000 0.0352(5) 0.0297(15) Uani 1 2 d S . .
H14A H 0.3995 0.0000 0.0297 0.036 Uiso 1 2 d SR . .
H14B H 0.3376 0.0579 0.0055 0.036 Uiso 1 1 d R . .
C15 C 0.3423(3) 0.1167(4) 0.3769(4) 0.0358(12) Uani 1 1 d . . .
H15A H 0.3852 0.1202 0.4036 0.043 Uiso 1 1 calc R . .
H15B H 0.3153 0.0890 0.4233 0.043 Uiso 1 1 calc R . .
H15C H 0.3279 0.1832 0.3594 0.043 Uiso 1 1 calc R . .
C16 C 0.3443(2) 0.1890(3) 0.1615(4) 0.0308(11) Uani 1 1 d . . .
H16A H 0.3867 0.2026 0.1432 0.037 Uiso 1 1 calc R . .
H16B H 0.3337 0.2345 0.2115 0.037 Uiso 1 1 calc R . .
H16C H 0.3150 0.1981 0.1074 0.037 Uiso 1 1 calc R . .
C20 C 0.0930(2) 0.2339(3) 0.1722(4) 0.0257(10) Uani 1 1 d . . .
C21 C 0.0551(2) 0.1811(4) 0.2350(4) 0.0323(11) Uani 1 1 d . . .
C22 C 0.0851(3) 0.1818(4) 0.3264(4) 0.0354(12) Uani 1 1 d . . .
C23 C 0.1427(2) 0.2337(4) 0.3213(4) 0.0323(11) Uani 1 1 d . . .
C24 C 0.1480(2) 0.2646(3) 0.2255(3) 0.0253(10) Uani 1 1 d . . .
C25 C 0.0747(2) 0.2659(4) 0.0750(4) 0.0335(11) Uani 1 1 d . . .
H25A H 0.0489 0.3254 0.0770 0.040 Uiso 1 1 calc R . .
H25B H 0.0510 0.2130 0.0427 0.040 Uiso 1 1 calc R . .
H25C H 0.1122 0.2802 0.0413 0.040 Uiso 1 1 calc R . .
C26 C -0.0079(2) 0.1424(4) 0.2097(5) 0.0446(15) Uani 1 1 d . . .
H26A H -0.0388 0.1943 0.2187 0.054 Uiso 1 1 calc R . .
H26B H -0.0165 0.0857 0.2495 0.054 Uiso 1 1 calc R . .
H26C H -0.0102 0.1217 0.1439 0.054 Uiso 1 1 calc R . .
C27 C 0.0589(3) 0.1428(6) 0.4142(5) 0.059(2) Uani 1 1 d . . .
H27A H 0.0433 0.1979 0.4507 0.071 Uiso 1 1 calc R . .
H27B H 0.0917 0.1080 0.4514 0.071 Uiso 1 1 calc R . .
H27C H 0.0248 0.0970 0.3978 0.071 Uiso 1 1 calc R . .
C28 C 0.1880(3) 0.2551(5) 0.4017(4) 0.0484(17) Uani 1 1 d . . .
H28A H 0.1808 0.3219 0.4253 0.058 Uiso 1 1 calc R . .
H28B H 0.2306 0.2504 0.3808 0.058 Uiso 1 1 calc R . .
H28C H 0.1825 0.2070 0.4518 0.058 Uiso 1 1 calc R . .
C29 C 0.1984(2) 0.3267(4) 0.1898(4) 0.0340(12) Uani 1 1 d . . .
H29A H 0.1841 0.3952 0.1837 0.041 Uiso 1 1 calc R . .
H29B H 0.2096 0.3020 0.1286 0.041 Uiso 1 1 calc R . .
H29C H 0.2350 0.3238 0.2337 0.041 Uiso 1 1 calc R . .
S3 S 0.01879(9) 0.5000 0.21918(17) 0.0414(5) Uani 1 2 d SD . .
O31 O 0.0797(3) 0.5000 0.1807(5) 0.0526(16) Uani 1 2 d SD . .
O32 O -0.0161(2) 0.4103(3) 0.2058(4) 0.0520(12) Uani 1 1 d D . .
C30 C 0.0369(4) 0.5000 0.3446(7) 0.046(2) Uani 1 2 d SD . .
F31 F -0.0148(3) 0.5000 0.3918(4) 0.0670(16) Uani 1 2 d SD . .
F32 F 0.0690(2) 0.5791(3) 0.3725(3) 0.0733(13) Uani 1 1 d D . .
S4 S 0.14294(11) 0.0385(2) 0.67417(18) 0.0329(6) Uani 0.50 1 d PD . .
O41 O 0.0855(2) 0.0000 0.6267(4) 0.0429(14) Uani 1 2 d SD . .
O42 O 0.1532(3) 0.0000 0.7677(5) 0.074(2) Uani 1 2 d SD . .
C40 C 0.2012(4) 0.0255(6) 0.6120(7) 0.028(2) Uani 0.50 1 d PD . .
F41 F 0.2585(2) 0.0000 0.6462(4) 0.0534(13) Uani 1 2 d SD . .
F42 F 0.1994(2) 0.0000 0.5220(3) 0.0601(15) Uani 1 2 d SD . .
O43 O 0.1584(5) 0.1413(6) 0.6596(9) 0.055(3) Uani 0.50 1 d P . .
F43 F 0.1910(4) 0.1238(6) 0.6135(8) 0.069(3) Uani 0.50 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
Ir1 0.01898(12) 0.01601(12) 0.01359(13) 0.000 0.00071(9) 0.000
Ir2 0.02108(11) 0.02257(11) 0.01421(11) -0.00063(6) 0.00116(7) 0.00380(6)
O1 0.025(2) 0.018(2) 0.014(2) 0.000 0.0022(16) 0.000
N1 0.018(2) 0.018(2) 0.018(3) 0.000 0.0031(19) 0.000
C1 0.028(3) 0.026(3) 0.017(3) 0.000 0.002(2) 0.000
C2 0.036(3) 0.027(2) 0.017(2) 0.0034(18) 0.0027(19) 0.0025(19)
C3 0.036(4) 0.037(4) 0.017(3) 0.000 -0.010(3) 0.000
C11 0.018(3) 0.025(3) 0.022(3) 0.000 -0.002(2) 0.000
C12 0.020(2) 0.027(2) 0.027(3) -0.005(2) -0.0029(18) -0.0024(18)
C13 0.018(2) 0.025(2) 0.025(3) -0.0011(19) 0.0013(17) -0.0017(17)
C14 0.029(3) 0.034(4) 0.027(4) 0.000 0.005(3) 0.000
C15 0.039(3) 0.038(3) 0.029(3) -0.010(2) -0.002(2) -0.002(2)
C16 0.030(2) 0.023(2) 0.040(3) 0.000(2) 0.004(2) -0.0032(19)
C20 0.027(2) 0.023(2) 0.027(3) -0.0017(19) 0.0003(18) 0.0056(18)
C21 0.024(2) 0.037(3) 0.036(3) 0.006(2) 0.009(2) 0.009(2)
C22 0.044(3) 0.039(3) 0.024(3) 0.001(2) 0.012(2) 0.022(2)
C23 0.042(3) 0.031(3) 0.023(3) -0.010(2) -0.003(2) 0.020(2)
C24 0.027(2) 0.020(2) 0.029(3) -0.0072(18) -0.0029(19) 0.0080(17)
C25 0.041(3) 0.029(3) 0.030(3) 0.005(2) -0.006(2) 0.006(2)
C26 0.027(3) 0.042(3) 0.066(4) 0.010(3) 0.007(3) 0.005(2)
C27 0.071(5) 0.075(5) 0.034(4) 0.012(3) 0.026(3) 0.038(4)
C28 0.069(4) 0.047(3) 0.028(3) -0.019(3) -0.019(3) 0.022(3)
C29 0.033(3) 0.024(2) 0.045(3) -0.006(2) -0.002(2) 0.004(2)
S3 0.0271(9) 0.0379(10) 0.0596(14) 0.000 0.0051(9) 0.000
O31 0.032(3) 0.055(4) 0.071(5) 0.000 0.009(3) 0.000
O32 0.038(2) 0.043(2) 0.076(4) -0.008(2) 0.007(2) -0.0043(18)
C30 0.036(4) 0.042(5) 0.060(6) 0.000 0.007(4) 0.000
F31 0.058(3) 0.081(4) 0.063(4) 0.000 0.016(3) 0.000
F32 0.082(3) 0.061(3) 0.076(3) -0.006(2) -0.009(3) -0.026(2)
S4 0.0327(12) 0.0413(13) 0.0250(13) -0.0081(10) 0.0040(10) -0.0099(10)
O41 0.032(3) 0.057(4) 0.039(3) 0.000 -0.004(2) 0.000
O42 0.063(4) 0.122(7) 0.036(4) 0.000 0.004(3) 0.000
C40 0.025(4) 0.020(6) 0.040(6) 0.005(3) -0.003(4) -0.009(3)
F41 0.044(3) 0.058(3) 0.057(4) 0.000 -0.007(2) 0.000
F42 0.056(3) 0.097(5) 0.028(3) 0.000 0.008(2) 0.000
O43 0.041(5) 0.023(4) 0.102(9) -0.020(5) 0.010(5) -0.012(4)
F43 0.061(6) 0.031(4) 0.110(9) 0.022(5) -0.029(5) -0.019(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
Ir1 O1 2.004(4) . y
Ir1 N1 2.047(5) . y
Ir1 C12 2.171(4) . y
Ir1 C12 2.171(4) 6 y
Ir1 C13 2.196(4) . y
Ir1 C13 2.197(4) 6 y
Ir1 C11 2.242(6) . y
Ir1 Ir2 2.7884(4) 6 y
Ir1 Ir2 2.7884(4) . y
Ir2 O1 2.003(3) . y
Ir2 N1 2.036(4) . y
Ir2 C22 2.163(5) . y
Ir2 C23 2.165(5) . y
Ir2 C21 2.189(5) . y
Ir2 C24 2.191(5) . y
Ir2 C20 2.243(5) . y
Ir2 Ir2 2.7910(7) 6 y
O1 Ir2 2.003(3) 6 y
N1 C1 1.490(8) . y
N1 Ir2 2.036(4) 6 y
C1 C3 1.506(9) . ?
C1 C2 1.520(6) 6 ?
C1 C2 1.520(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C11 C13 1.425(6) . ?
C11 C13 1.425(6) 6 ?
C11 C14 1.499(9) . ?
C12 C12 1.408(9) 6 ?
C12 C13 1.444(7) . ?
C12 C15 1.497(7) . ?
C13 C16 1.498(6) . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9600 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 C24 1.434(6) . ?
C20 C21 1.436(7) . ?
C20 C25 1.490(7) . ?
C21 C22 1.427(8) . ?
C21 C26 1.481(7) . ?
C22 C23 1.430(8) . ?
C22 C27 1.499(8) . ?
C23 C24 1.444(7) . ?
C23 C28 1.496(7) . ?
C24 C29 1.484(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
S3 O32 1.435(4) . ?
S3 O32 1.435(4) 6_565 ?
S3 O31 1.448(6) . ?
S3 C30 1.815(10) . ?
C30 F32 1.324(6) 6_565 ?
C30 F32 1.324(6) . ?
C30 F31 1.333(9) . ?
S4 O42 1.442(7) . ?
S4 O43 1.447(9) . ?
S4 O41 1.473(5) . ?
S4 C40 1.799(9) 6 ?
O41 S4 1.473(5) 6 ?
O42 S4 1.442(7) 6 ?
C40 F42 1.331(10) . ?
C40 F41 1.346(9) . ?
C40 F43 1.349(11) . ?
C40 S4 1.799(9) 6 ?
F41 C40 1.346(9) 6 ?
F42 C40 1.331(10) 6 ?

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
O1 Ir1 N1 74.20(18) . . y
O1 Ir1 C12 106.45(17) . . ?
N1 Ir1 C12 161.00(12) . . ?
O1 Ir1 C12 106.45(17) . 6 ?
N1 Ir1 C12 161.00(12) . 6 ?
C12 Ir1 C12 37.9(2) . 6 ?
O1 Ir1 C13 136.39(15) . . ?
N1 Ir1 C13 129.12(16) . . ?
C12 Ir1 C13 38.62(18) . . ?
C12 Ir1 C13 63.73(17) 6 . ?
O1 Ir1 C13 136.39(15) . 6 ?
N1 Ir1 C13 129.12(16) . 6 ?
C12 Ir1 C13 63.73(17) . 6 ?
C12 Ir1 C13 38.62(18) 6 6 ?
C13 Ir1 C13 62.9(2) . 6 ?
O1 Ir1 C11 169.5(2) . . ?
N1 Ir1 C11 116.3(2) . . ?
C12 Ir1 C11 63.7(2) . . ?
C12 Ir1 C11 63.7(2) 6 . ?
C13 Ir1 C11 37.43(15) . . ?
C13 Ir1 C11 37.43(15) 6 . ?
O1 Ir1 Ir2 45.89(9) . 6 ?
N1 Ir1 Ir2 46.78(10) . 6 ?
C12 Ir1 Ir2 145.50(13) . 6 ?
C12 Ir1 Ir2 119.96(12) 6 6 ?
C13 Ir1 Ir2 175.81(13) . 6 ?
C13 Ir1 Ir2 118.34(12) 6 6 ?
C11 Ir1 Ir2 141.11(10) . 6 ?
O1 Ir1 Ir2 45.89(9) . . ?
N1 Ir1 Ir2 46.78(10) . . ?
C12 Ir1 Ir2 119.96(12) . . ?
C12 Ir1 Ir2 145.50(13) 6 . ?
C13 Ir1 Ir2 118.34(12) . . ?
C13 Ir1 Ir2 175.81(13) 6 . ?
C11 Ir1 Ir2 141.11(10) . . ?
Ir2 Ir1 Ir2 60.062(14) 6 . y
O1 Ir2 N1 74.45(16) . . y
O1 Ir2 C22 106.68(18) . . ?
N1 Ir2 C22 159.8(2) . . ?
O1 Ir2 C23 105.70(16) . . ?
N1 Ir2 C23 161.45(19) . . ?
C22 Ir2 C23 38.6(2) . . ?
O1 Ir2 C21 136.98(18) . . ?
N1 Ir2 C21 128.6(2) . . ?
C22 Ir2 C21 38.3(2) . . ?
C23 Ir2 C21 64.1(2) . . ?
O1 Ir2 C24 135.08(15) . . ?
N1 Ir2 C24 129.33(16) . . ?
C22 Ir2 C24 64.4(2) . . ?
C23 Ir2 C24 38.71(19) . . ?
C21 Ir2 C24 63.52(19) . . ?
O1 Ir2 C20 169.34(16) . . ?
N1 Ir2 C20 116.14(17) . . ?
C22 Ir2 C20 63.89(19) . . ?
C23 Ir2 C20 63.95(18) . . ?
C21 Ir2 C20 37.78(18) . . ?
C24 Ir2 C20 37.73(16) . . ?
O1 Ir2 Ir1 45.93(12) . . ?
N1 Ir2 Ir1 47.08(14) . . ?
C22 Ir2 Ir1 146.22(15) . . ?
C23 Ir2 Ir1 119.67(13) . . ?
C21 Ir2 Ir1 175.49(15) . . ?
C24 Ir2 Ir1 117.41(12) . . ?
C20 Ir2 Ir1 140.21(12) . . ?
O1 Ir2 Ir2 45.84(8) . 6 ?
N1 Ir2 Ir2 46.74(10) . 6 ?
C22 Ir2 Ir2 119.51(15) . 6 ?
C23 Ir2 Ir2 144.74(14) . 6 ?
C21 Ir2 Ir2 118.84(15) . 6 ?
C24 Ir2 Ir2 176.04(13) . 6 ?
C20 Ir2 Ir2 142.13(12) . 6 ?
Ir1 Ir2 Ir2 59.968(10) . 6 y
Ir2 O1 Ir2 88.33(17) 6 . y
Ir2 O1 Ir1 88.18(15) 6 . y
Ir2 O1 Ir1 88.18(15) . . y
C1 N1 Ir2 128.1(2) . 6 ?
C1 N1 Ir2 128.1(2) . . ?
Ir2 N1 Ir2 86.51(19) 6 . y
C1 N1 Ir1 127.3(4) . . ?
Ir2 N1 Ir1 86.14(17) 6 . y
Ir2 N1 Ir1 86.15(17) . . y
N1 C1 C3 108.6(5) . . ?
N1 C1 C2 109.2(4) . 6 ?
C3 C1 C2 110.3(4) . 6 ?
N1 C1 C2 109.2(4) . . ?
C3 C1 C2 110.3(4) . . ?
C2 C1 C2 109.2(6) 6 . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C13 C11 C13 107.2(6) . 6 ?
C13 C11 C14 125.8(3) . . ?
C13 C11 C14 125.8(3) 6 . ?
C13 C11 Ir1 69.6(3) . . ?
C13 C11 Ir1 69.6(3) 6 . ?
C14 C11 Ir1 135.8(4) . . ?
C12 C12 C13 107.8(3) 6 . ?
C12 C12 C15 125.8(3) 6 . ?
C13 C12 C15 126.3(4) . . ?
C12 C12 Ir1 71.07(12) 6 . ?
C13 C12 Ir1 71.7(3) . . ?
C15 C12 Ir1 124.9(3) . . ?
C11 C13 C12 108.5(4) . . ?
C11 C13 C16 124.2(5) . . ?
C12 C13 C16 127.1(4) . . ?
C11 C13 Ir1 73.0(3) . . ?
C12 C13 Ir1 69.7(3) . . ?
C16 C13 Ir1 127.0(3) . . ?
C11 C14 H14A 109.2 . . ?
C11 C14 H14B 109.6 . . ?
H14A C14 H14B 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C20 C21 106.9(5) . . ?
C24 C20 C25 125.6(4) . . ?
C21 C20 C25 126.8(4) . . ?
C24 C20 Ir2 69.2(3) . . ?
C21 C20 Ir2 69.1(3) . . ?
C25 C20 Ir2 134.3(3) . . ?
C22 C21 C20 109.1(5) . . ?
C22 C21 C26 126.1(5) . . ?
C20 C21 C26 124.5(5) . . ?
C22 C21 Ir2 69.9(3) . . ?
C20 C21 Ir2 73.1(3) . . ?
C26 C21 Ir2 128.2(4) . . ?
C21 C22 C23 107.9(5) . . ?
C21 C22 C27 126.4(6) . . ?
C23 C22 C27 125.5(6) . . ?
C21 C22 Ir2 71.9(3) . . ?
C23 C22 Ir2 70.8(3) . . ?
C27 C22 Ir2 126.7(4) . . ?
C22 C23 C24 107.7(4) . . ?
C22 C23 C28 125.9(5) . . ?
C24 C23 C28 126.4(5) . . ?
C22 C23 Ir2 70.6(3) . . ?
C24 C23 Ir2 71.6(3) . . ?
C28 C23 Ir2 124.9(3) . . ?
C20 C24 C23 108.4(4) . . ?
C20 C24 C29 125.3(5) . . ?
C23 C24 C29 125.9(5) . . ?
C20 C24 Ir2 73.1(3) . . ?
C23 C24 Ir2 69.7(3) . . ?
C29 C24 Ir2 127.9(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O32 S3 O32 115.7(4) . 6_565 ?
O32 S3 O31 115.2(2) . . ?
O32 S3 O31 115.2(2) 6_565 . ?
O32 S3 C30 102.4(3) . . ?
O32 S3 C30 102.4(3) 6_565 . ?
O31 S3 C30 103.0(4) . . ?
F32 C30 F32 107.9(7) 6_565 . ?
F32 C30 F31 106.4(5) 6_565 . ?
F32 C30 F31 106.4(5) . . ?
F32 C30 S3 112.3(5) 6_565 . ?
F32 C30 S3 112.3(5) . . ?
F31 C30 S3 111.1(6) . . ?
O42 S4 O43 117.1(5) . . ?
O42 S4 O41 112.5(4) . . ?
O43 S4 O41 117.9(5) . . ?
O42 S4 C40 102.1(4) . 6 ?
O43 S4 C40 102.7(5) . 6 ?
O41 S4 C40 101.0(4) . 6 ?
F42 C40 F41 105.3(7) . . ?
F42 C40 F43 106.0(8) . . ?
F41 C40 F43 113.2(7) . . ?
F42 C40 S4 111.6(5) . 6 ?
F41 C40 S4 110.1(6) . 6 ?
F43 C40 S4 110.4(7) . 6 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.894
_refine_diff_density_min         -2.450
_refine_diff_density_rms         0.254

#END-------------------------------------------