# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Sykes, Daniel'
'Ward, Mike'

_publ_contact_author_name        'Ward, Mike'
_publ_contact_author_email       m.d.ward@sheffield.ac.uk

_publ_section_title              
;
Visible-light sensitisation of Tb(III) luminescence
using a blue-emitting Ir(III) complex as energy-donor
;

data_imw1474p-1
_database_code_depnum_ccdc_archive 'CCDC 798046'
#TrackingRef '- IrTb_cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44.50 H31 Cl F4 Ir N11 O3'
_chemical_formula_weight         1071.45

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'
Cl Cl 0.1484 0.1585 '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                   10.9421(7)
_cell_length_b                   12.5593(8)
_cell_length_c                   15.6644(10)
_cell_angle_alpha                80.834(4)
_cell_angle_beta                 72.866(3)
_cell_angle_gamma                84.931(3)
_cell_volume                     2028.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      32.11

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1058
_exptl_absorpt_coefficient_mu    3.433
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4465
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39787
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         27.62
_reflns_number_total             9305
_reflns_number_gt                7828
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
The data was solved by direct methods. All protons have been added in
calculated positions.

The structure contains a disordered dichloromethan solvent molecule
that resides on a special position (Cl11 Cl12 C13S). Geometric and
displacement restraints have been used to improve the appearance of
the disordered residues that has been left isotropic due to its fluxional
nature.

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^)+(0.0460P)^2^+0.4112P] 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         9305
_refine_ls_number_parameters     578
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0857
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.034
_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 0.111055(14) 0.318978(12) 0.743577(10) 0.02444(6) Uani 1 1 d . . .
N111 N 0.1071(3) 0.1439(3) 0.7748(2) 0.0286(8) Uani 1 1 d . . .
C112 C 0.1830(4) 0.0881(3) 0.7099(3) 0.0297(9) Uani 1 1 d . . .
C113 C 0.1962(4) -0.0237(3) 0.7232(3) 0.0364(10) Uani 1 1 d . . .
H113 H 0.2487 -0.0615 0.6767 0.044 Uiso 1 1 calc R . .
C114 C 0.1310(4) -0.0795(4) 0.8060(3) 0.0391(11) Uani 1 1 d . . .
H114 H 0.1394 -0.1560 0.8170 0.047 Uiso 1 1 calc R . .
C115 C 0.0541(4) -0.0229(4) 0.8721(3) 0.0367(10) Uani 1 1 d . . .
H115 H 0.0093 -0.0598 0.9291 0.044 Uiso 1 1 calc R . .
C116 C 0.0432(4) 0.0877(3) 0.8542(3) 0.0335(10) Uani 1 1 d . . .
H116 H -0.0114 0.1262 0.8995 0.040 Uiso 1 1 calc R . .
N121 N 0.3615(3) 0.2334(3) 0.5003(2) 0.0300(8) Uani 1 1 d . . .
N122 N 0.3039(3) 0.3141(3) 0.5476(2) 0.0277(7) Uani 1 1 d . . .
N123 N 0.2356(3) 0.2649(3) 0.6257(2) 0.0263(7) Uani 1 1 d . . .
C124 C 0.2489(4) 0.1550(3) 0.6286(3) 0.0271(9) Uani 1 1 d . . .
C125 C 0.3305(4) 0.1354(3) 0.5461(3) 0.0298(9) Uani 1 1 d . . .
H125 H 0.3585 0.0674 0.5263 0.036 Uiso 1 1 calc R . .
C126 C 0.4522(4) 0.2595(4) 0.4105(3) 0.0353(10) Uani 1 1 d . . .
H12A H 0.5106 0.1959 0.3960 0.042 Uiso 1 1 calc R . .
H12B H 0.5046 0.3194 0.4114 0.042 Uiso 1 1 calc R . .
N131 N 0.3689(4) 0.0501(3) -0.0774(2) 0.0405(9) Uani 1 1 d . . .
C132 C 0.3455(4) -0.0289(3) -0.0068(3) 0.0336(10) Uani 1 1 d . . .
C133 C 0.3739(4) -0.1361(4) -0.0168(3) 0.0433(11) Uani 1 1 d . . .
H133 H 0.3562 -0.1899 0.0347 0.052 Uiso 1 1 calc R . .
C134 C 0.4286(5) -0.1654(4) -0.1028(4) 0.0480(12) Uani 1 1 d . . .
H134 H 0.4472 -0.2390 -0.1112 0.058 Uiso 1 1 calc R . .
C135 C 0.4543(4) -0.0848(4) -0.1742(3) 0.0436(12) Uani 1 1 d . . .
H135 H 0.4926 -0.1008 -0.2338 0.052 Uiso 1 1 calc R . .
C136 C 0.4235(5) 0.0208(4) -0.1580(3) 0.0434(11) Uani 1 1 d . . .
H136 H 0.4429 0.0762 -0.2083 0.052 Uiso 1 1 calc R . .
N141 N 0.2007(4) 0.0970(3) 0.1919(3) 0.0420(9) Uani 1 1 d . . .
N142 N 0.2000(4) -0.0075(4) 0.2279(3) 0.0535(11) Uani 1 1 d . . .
N143 N 0.2537(4) -0.0646(3) 0.1599(3) 0.0477(10) Uani 1 1 d . . .
C144 C 0.2867(4) 0.0056(4) 0.0822(3) 0.0373(10) Uani 1 1 d . . .
C145 C 0.2528(4) 0.1087(4) 0.1030(3) 0.0375(11) Uani 1 1 d . . .
H145 H 0.2642 0.1742 0.0624 0.045 Uiso 1 1 calc R . .
C146 C 0.1420(4) 0.1798(5) 0.2505(3) 0.0515(13) Uani 1 1 d . . .
H14A H 0.0965 0.1435 0.3110 0.062 Uiso 1 1 calc R . .
H14B H 0.0777 0.2239 0.2254 0.062 Uiso 1 1 calc R . .
C151 C 0.3856(4) 0.2916(4) 0.3378(3) 0.0328(10) Uani 1 1 d . . .
C152 C 0.2991(4) 0.2242(4) 0.3262(3) 0.0362(10) Uani 1 1 d . . .
H152 H 0.2824 0.1571 0.3642 0.043 Uiso 1 1 calc R . .
C153 C 0.2368(4) 0.2533(4) 0.2602(3) 0.0410(11) Uani 1 1 d . . .
C154 C 0.2625(5) 0.3504(4) 0.2048(3) 0.0466(12) Uani 1 1 d . . .
H154 H 0.2186 0.3721 0.1604 0.056 Uiso 1 1 calc R . .
C155 C 0.3516(5) 0.4164(4) 0.2134(3) 0.0521(13) Uani 1 1 d . . .
H155 H 0.3708 0.4818 0.1731 0.062 Uiso 1 1 calc R . .
C156 C 0.4131(5) 0.3886(4) 0.2796(3) 0.0439(12) Uani 1 1 d . . .
H156 H 0.4733 0.4349 0.2856 0.053 Uiso 1 1 calc R . .
N211 N -0.0313(3) 0.3440(3) 0.6801(2) 0.0329(8) Uani 1 1 d . . .
C212 C -0.0478(4) 0.4459(4) 0.6392(3) 0.0380(11) Uani 1 1 d . . .
C213 C -0.1449(5) 0.4680(5) 0.5965(3) 0.0538(14) Uani 1 1 d . . .
H213 H -0.1565 0.5386 0.5668 0.065 Uiso 1 1 calc R . .
C214 C -0.2234(5) 0.3883(6) 0.5974(4) 0.0627(17) Uani 1 1 d . . .
H214 H -0.2903 0.4037 0.5695 0.075 Uiso 1 1 calc R . .
C215 C -0.2042(5) 0.2854(5) 0.6392(4) 0.0552(15) Uani 1 1 d . . .
H215 H -0.2572 0.2291 0.6397 0.066 Uiso 1 1 calc R . .
C216 C -0.1078(4) 0.2651(4) 0.6802(3) 0.0414(11) Uani 1 1 d . . .
H216 H -0.0946 0.1944 0.7090 0.050 Uiso 1 1 calc R . .
C221 C 0.1232(4) 0.4779(3) 0.7017(3) 0.0297(9) Uani 1 1 d . . .
C222 C 0.0406(4) 0.5224(4) 0.6492(3) 0.0345(10) Uani 1 1 d . . .
C223 C 0.0486(5) 0.6304(4) 0.6133(3) 0.0463(12) Uani 1 1 d . . .
C224 C 0.1283(5) 0.6978(4) 0.6282(4) 0.0553(15) Uani 1 1 d . . .
H224 H 0.1324 0.7715 0.6019 0.066 Uiso 1 1 calc R . .
C225 C 0.2030(4) 0.6542(4) 0.6834(3) 0.0434(12) Uani 1 1 d . . .
C226 C 0.2046(4) 0.5471(3) 0.7186(3) 0.0354(10) Uani 1 1 d . . .
H226 H 0.2604 0.5199 0.7542 0.042 Uiso 1 1 calc R . .
F227 F -0.0283(3) 0.6734(3) 0.5602(2) 0.0766(10) Uani 1 1 d . . .
F228 F 0.2791(3) 0.7203(2) 0.7038(2) 0.0612(9) Uani 1 1 d . . .
N311 N 0.2453(3) 0.3153(3) 0.8114(2) 0.0275(7) Uani 1 1 d . . .
C312 C 0.1995(4) 0.3397(3) 0.8981(3) 0.0277(9) Uani 1 1 d . . .
C313 C 0.2861(4) 0.3538(3) 0.9444(3) 0.0340(10) Uani 1 1 d . . .
H313 H 0.2553 0.3732 1.0035 0.041 Uiso 1 1 calc R . .
C314 C 0.4165(4) 0.3401(4) 0.9057(3) 0.0382(11) Uani 1 1 d . . .
H314 H 0.4753 0.3512 0.9372 0.046 Uiso 1 1 calc R . .
C315 C 0.4595(4) 0.3100(4) 0.8202(3) 0.0414(11) Uani 1 1 d . . .
H315 H 0.5483 0.2961 0.7934 0.050 Uiso 1 1 calc R . .
C316 C 0.3725(4) 0.3004(3) 0.7750(3) 0.0327(10) Uani 1 1 d . . .
H316 H 0.4029 0.2826 0.7154 0.039 Uiso 1 1 calc R . .
C321 C -0.0037(4) 0.3511(3) 0.8633(3) 0.0252(8) Uani 1 1 d . . .
C322 C 0.0593(4) 0.3521(3) 0.9300(3) 0.0249(8) Uani 1 1 d . . .
C323 C -0.0141(4) 0.3648(3) 1.0170(3) 0.0297(9) Uani 1 1 d . . .
C324 C -0.1454(4) 0.3823(3) 1.0416(3) 0.0331(10) Uani 1 1 d . . .
H324 H -0.1933 0.3930 1.1011 0.040 Uiso 1 1 calc R . .
C325 C -0.2025(4) 0.3832(3) 0.9734(3) 0.0308(9) Uani 1 1 d . . .
C326 C -0.1370(4) 0.3678(3) 0.8872(3) 0.0285(9) Uani 1 1 d . . .
H326 H -0.1818 0.3685 0.8435 0.034 Uiso 1 1 calc R . .
F327 F 0.0433(2) 0.3609(2) 1.08346(17) 0.0479(7) Uani 1 1 d . . .
F328 F -0.3332(2) 0.4035(2) 0.99588(17) 0.0401(6) Uani 1 1 d . . .
O11 O 0.5561(3) 0.1826(3) 0.6150(3) 0.0706(12) Uani 1 1 d . . .
O12 O 0.5583(4) 0.0111(3) 0.6124(3) 0.0685(11) Uani 1 1 d . . .
O13 O 0.6560(3) 0.1143(3) 0.4933(3) 0.0586(10) Uani 1 1 d . . .
N14 N 0.5922(4) 0.1036(3) 0.5735(3) 0.0419(10) Uani 1 1 d . . .
Cl11 Cl -0.0430(3) 0.8992(3) 0.4872(2) 0.071 Uiso 0.50 1 d PD . .
Cl12 Cl 0.0541(4) 1.0600(4) 0.5472(3) 0.097 Uiso 0.50 1 d PD . .
C13S C 0.0953(6) 0.9738(8) 0.4631(6) 0.068 Uiso 0.50 1 d PD . .
H13D H 0.1114 1.0150 0.4040 0.082 Uiso 0.50 1 d PR . .
H13E H 0.1693 0.9280 0.4661 0.082 Uiso 0.50 1 d PR . .

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 0.02896(9) 0.02341(10) 0.02121(10) -0.00780(6) -0.00555(6) 0.00041(6)
N111 0.0334(18) 0.0235(18) 0.030(2) -0.0083(15) -0.0085(16) -0.0035(14)
C112 0.032(2) 0.029(2) 0.029(2) -0.0093(19) -0.0070(18) -0.0021(17)
C113 0.040(2) 0.029(2) 0.040(3) -0.011(2) -0.008(2) 0.0028(19)
C114 0.046(3) 0.025(2) 0.046(3) -0.005(2) -0.013(2) -0.003(2)
C115 0.044(3) 0.038(3) 0.027(2) -0.003(2) -0.009(2) -0.006(2)
C116 0.043(2) 0.033(2) 0.024(2) -0.0060(19) -0.0063(19) -0.0025(19)
N121 0.0291(17) 0.038(2) 0.0228(19) -0.0114(16) -0.0059(15) 0.0059(15)
N122 0.0301(17) 0.0299(19) 0.0215(18) -0.0067(15) -0.0046(15) 0.0029(14)
N123 0.0302(17) 0.0283(19) 0.0209(18) -0.0079(15) -0.0059(14) -0.0015(14)
C124 0.031(2) 0.027(2) 0.024(2) -0.0090(18) -0.0075(17) -0.0002(17)
C125 0.033(2) 0.028(2) 0.030(2) -0.0104(19) -0.0095(18) 0.0032(17)
C126 0.032(2) 0.047(3) 0.024(2) -0.009(2) -0.0021(18) 0.0035(19)
N131 0.054(2) 0.035(2) 0.029(2) -0.0072(18) -0.0066(18) 0.0014(18)
C132 0.036(2) 0.034(2) 0.033(3) -0.010(2) -0.0099(19) -0.0038(18)
C133 0.043(3) 0.039(3) 0.044(3) 0.003(2) -0.010(2) -0.002(2)
C134 0.048(3) 0.038(3) 0.054(3) -0.015(3) -0.008(3) 0.008(2)
C135 0.042(3) 0.051(3) 0.037(3) -0.016(2) -0.007(2) 0.007(2)
C136 0.054(3) 0.043(3) 0.034(3) -0.009(2) -0.012(2) -0.001(2)
N141 0.040(2) 0.057(3) 0.030(2) -0.012(2) -0.0066(17) -0.0099(19)
N142 0.055(3) 0.067(3) 0.033(2) -0.001(2) -0.006(2) -0.009(2)
N143 0.050(2) 0.053(3) 0.037(2) 0.001(2) -0.0089(19) -0.006(2)
C144 0.036(2) 0.046(3) 0.030(3) -0.005(2) -0.009(2) -0.007(2)
C145 0.039(2) 0.044(3) 0.031(3) -0.008(2) -0.009(2) -0.009(2)
C146 0.038(3) 0.081(4) 0.039(3) -0.028(3) -0.008(2) 0.002(2)
C151 0.031(2) 0.039(3) 0.027(2) -0.011(2) -0.0047(18) 0.0064(18)
C152 0.035(2) 0.042(3) 0.028(2) -0.010(2) -0.0030(19) 0.0055(19)
C153 0.036(2) 0.054(3) 0.033(3) -0.019(2) -0.008(2) 0.008(2)
C154 0.055(3) 0.061(3) 0.027(3) -0.014(2) -0.018(2) 0.014(3)
C155 0.072(4) 0.045(3) 0.037(3) -0.002(2) -0.017(3) 0.008(3)
C156 0.052(3) 0.038(3) 0.044(3) -0.009(2) -0.017(2) 0.005(2)
N211 0.0302(18) 0.048(2) 0.0206(19) -0.0118(17) -0.0042(15) 0.0025(16)
C212 0.036(2) 0.053(3) 0.022(2) -0.010(2) -0.0063(19) 0.016(2)
C213 0.050(3) 0.077(4) 0.029(3) -0.010(3) -0.012(2) 0.028(3)
C214 0.037(3) 0.120(6) 0.040(3) -0.034(3) -0.018(2) 0.015(3)
C215 0.038(3) 0.090(5) 0.047(3) -0.035(3) -0.013(2) 0.001(3)
C216 0.037(2) 0.056(3) 0.036(3) -0.019(2) -0.010(2) -0.003(2)
C221 0.031(2) 0.024(2) 0.029(2) -0.0085(18) 0.0016(18) 0.0006(17)
C222 0.040(2) 0.036(3) 0.020(2) -0.0043(19) 0.0000(18) 0.0122(19)
C223 0.054(3) 0.038(3) 0.033(3) 0.001(2) -0.001(2) 0.018(2)
C224 0.062(3) 0.031(3) 0.047(3) -0.001(2) 0.020(3) 0.011(3)
C225 0.041(2) 0.024(2) 0.049(3) -0.011(2) 0.015(2) -0.004(2)
C226 0.034(2) 0.032(2) 0.032(3) -0.012(2) 0.0058(19) 0.0006(18)
F227 0.079(2) 0.073(2) 0.055(2) 0.0138(17) -0.0062(18) 0.0312(18)
F228 0.0592(18) 0.0331(16) 0.075(2) -0.0207(15) 0.0161(16) -0.0120(13)
N311 0.0311(17) 0.0253(18) 0.029(2) -0.0104(15) -0.0111(15) 0.0020(14)
C312 0.036(2) 0.020(2) 0.027(2) -0.0038(17) -0.0097(18) 0.0034(17)
C313 0.039(2) 0.034(2) 0.032(2) -0.012(2) -0.014(2) 0.0051(19)
C314 0.037(2) 0.041(3) 0.041(3) -0.009(2) -0.018(2) 0.003(2)
C315 0.033(2) 0.044(3) 0.051(3) -0.012(2) -0.015(2) 0.004(2)
C316 0.031(2) 0.031(2) 0.035(3) -0.012(2) -0.0057(19) 0.0018(18)
C321 0.036(2) 0.018(2) 0.022(2) -0.0056(16) -0.0052(17) -0.0038(16)
C322 0.032(2) 0.019(2) 0.025(2) -0.0057(16) -0.0090(17) 0.0009(16)
C323 0.040(2) 0.027(2) 0.025(2) -0.0077(18) -0.0126(19) -0.0003(18)
C324 0.044(2) 0.031(2) 0.021(2) -0.0066(18) -0.0027(19) 0.0014(19)
C325 0.030(2) 0.028(2) 0.032(2) -0.0068(19) -0.0043(18) 0.0038(17)
C326 0.031(2) 0.029(2) 0.026(2) -0.0055(18) -0.0072(18) -0.0032(17)
F327 0.0527(16) 0.0680(19) 0.0273(14) -0.0144(13) -0.0169(12) 0.0075(14)
F328 0.0290(12) 0.0524(16) 0.0381(15) -0.0162(12) -0.0048(11) 0.0031(11)
O11 0.048(2) 0.073(3) 0.111(3) -0.066(3) -0.029(2) 0.0103(19)
O12 0.096(3) 0.053(3) 0.044(2) -0.0025(19) -0.008(2) 0.015(2)
O13 0.057(2) 0.056(2) 0.050(2) -0.0038(19) -0.0001(19) 0.0039(18)
N14 0.036(2) 0.046(3) 0.050(3) -0.022(2) -0.018(2) 0.0112(18)

_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 C221 2.002(4) . ?
Ir1 C321 2.005(4) . ?
Ir1 N311 2.045(3) . ?
Ir1 N211 2.059(3) . ?
Ir1 N123 2.117(3) . ?
Ir1 N111 2.177(3) . ?
N111 C116 1.352(5) . ?
N111 C112 1.358(5) . ?
C112 C113 1.387(6) . ?
C112 C124 1.439(6) . ?
C113 C114 1.391(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.378(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.374(6) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
N121 C125 1.340(5) . ?
N121 N122 1.351(4) . ?
N121 C126 1.470(5) . ?
N122 N123 1.320(4) . ?
N123 C124 1.369(5) . ?
C124 C125 1.383(5) . ?
C125 H125 0.9500 . ?
C126 C151 1.510(6) . ?
C126 H12A 0.9900 . ?
C126 H12B 0.9900 . ?
N131 C136 1.324(6) . ?
N131 C132 1.342(6) . ?
C132 C133 1.377(6) . ?
C132 C144 1.470(6) . ?
C133 C134 1.397(7) . ?
C133 H133 0.9500 . ?
C134 C135 1.364(7) . ?
C134 H134 0.9500 . ?
C135 C136 1.384(6) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
N141 C145 1.330(6) . ?
N141 N142 1.343(6) . ?
N141 C146 1.475(6) . ?
N142 N143 1.338(6) . ?
N143 C144 1.358(6) . ?
C144 C145 1.378(6) . ?
C145 H145 0.9500 . ?
C146 C153 1.503(7) . ?
C146 H14A 0.9900 . ?
C146 H14B 0.9900 . ?
C151 C152 1.392(6) . ?
C151 C156 1.398(6) . ?
C152 C153 1.384(6) . ?
C152 H152 0.9500 . ?
C153 C154 1.377(7) . ?
C154 C155 1.383(7) . ?
C154 H154 0.9500 . ?
C155 C156 1.381(6) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
N211 C216 1.353(6) . ?
N211 C212 1.359(6) . ?
C212 C213 1.400(6) . ?
C212 C222 1.477(7) . ?
C213 C214 1.371(8) . ?
C213 H213 0.9500 . ?
C214 C215 1.381(8) . ?
C214 H214 0.9500 . ?
C215 C216 1.375(6) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.403(6) . ?
C221 C222 1.417(6) . ?
C222 C223 1.383(6) . ?
C223 C224 1.359(8) . ?
C223 F227 1.372(6) . ?
C224 C225 1.379(8) . ?
C224 H224 0.9500 . ?
C225 F228 1.359(5) . ?
C225 C226 1.371(6) . ?
C226 H226 0.9500 . ?
N311 C316 1.348(5) . ?
N311 C312 1.376(5) . ?
C312 C313 1.390(6) . ?
C312 C322 1.469(5) . ?
C313 C314 1.382(6) . ?
C313 H313 0.9500 . ?
C314 C315 1.384(6) . ?
C314 H314 0.9500 . ?
C315 C316 1.367(6) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C326 1.401(5) . ?
C321 C322 1.414(5) . ?
C322 C323 1.389(6) . ?
C323 F327 1.358(4) . ?
C323 C324 1.380(6) . ?
C324 C325 1.385(6) . ?
C324 H324 0.9500 . ?
C325 C326 1.365(6) . ?
C325 F328 1.379(4) . ?
C326 H326 0.9500 . ?
O11 N14 1.244(5) . ?
O12 N14 1.255(5) . ?
O13 N14 1.237(5) . ?
Cl11 Cl12 0.712(5) 2_576 ?
Cl11 C13S 1.764(2) . ?
Cl11 C13S 1.856(8) 2_576 ?
Cl12 Cl11 0.712(5) 2_576 ?
Cl12 C13S 1.769(2) . ?
Cl12 C13S 1.784(8) 2_576 ?
C13S Cl12 1.784(8) 2_576 ?
C13S Cl11 1.856(8) 2_576 ?
C13S H13D 0.9601 . ?
C13S H13E 0.9601 . ?

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
C221 Ir1 C321 89.12(16) . . ?
C221 Ir1 N311 93.30(15) . . ?
C321 Ir1 N311 80.75(14) . . ?
C221 Ir1 N211 80.00(16) . . ?
C321 Ir1 N211 94.65(14) . . ?
N311 Ir1 N211 171.98(13) . . ?
C221 Ir1 N123 97.91(14) . . ?
C321 Ir1 N123 172.63(13) . . ?
N311 Ir1 N123 96.55(12) . . ?
N211 Ir1 N123 88.79(12) . . ?
C221 Ir1 N111 174.16(14) . . ?
C321 Ir1 N111 96.61(14) . . ?
N311 Ir1 N111 88.76(12) . . ?
N211 Ir1 N111 98.34(13) . . ?
N123 Ir1 N111 76.41(13) . . ?
C116 N111 C112 118.3(3) . . ?
C116 N111 Ir1 125.8(3) . . ?
C112 N111 Ir1 115.7(3) . . ?
N111 C112 C113 121.8(4) . . ?
N111 C112 C124 114.1(4) . . ?
C113 C112 C124 124.1(4) . . ?
C112 C113 C114 118.8(4) . . ?
C112 C113 H113 120.6 . . ?
C114 C113 H113 120.6 . . ?
C115 C114 C113 119.5(4) . . ?
C115 C114 H114 120.2 . . ?
C113 C114 H114 120.2 . . ?
C116 C115 C114 118.9(4) . . ?
C116 C115 H115 120.5 . . ?
C114 C115 H115 120.5 . . ?
N111 C116 C115 122.7(4) . . ?
N111 C116 H116 118.7 . . ?
C115 C116 H116 118.7 . . ?
C125 N121 N122 112.8(3) . . ?
C125 N121 C126 127.7(4) . . ?
N122 N121 C126 119.4(4) . . ?
N123 N122 N121 104.7(3) . . ?
N122 N123 C124 111.2(3) . . ?
N122 N123 Ir1 134.0(3) . . ?
C124 N123 Ir1 114.8(3) . . ?
N123 C124 C125 106.5(3) . . ?
N123 C124 C112 118.8(3) . . ?
C125 C124 C112 134.7(4) . . ?
N121 C125 C124 104.8(3) . . ?
N121 C125 H125 127.6 . . ?
C124 C125 H125 127.6 . . ?
N121 C126 C151 112.4(3) . . ?
N121 C126 H12A 109.1 . . ?
C151 C126 H12A 109.1 . . ?
N121 C126 H12B 109.1 . . ?
C151 C126 H12B 109.1 . . ?
H12A C126 H12B 107.9 . . ?
C136 N131 C132 117.0(4) . . ?
N131 C132 C133 122.2(4) . . ?
N131 C132 C144 116.0(4) . . ?
C133 C132 C144 121.7(4) . . ?
C132 C133 C134 119.9(4) . . ?
C132 C133 H133 120.1 . . ?
C134 C133 H133 120.1 . . ?
C135 C134 C133 117.7(4) . . ?
C135 C134 H134 121.2 . . ?
C133 C134 H134 121.2 . . ?
C134 C135 C136 118.7(5) . . ?
C134 C135 H135 120.7 . . ?
C136 C135 H135 120.7 . . ?
N131 C136 C135 124.6(5) . . ?
N131 C136 H136 117.7 . . ?
C135 C136 H136 117.7 . . ?
C145 N141 N142 111.1(4) . . ?
C145 N141 C146 129.2(5) . . ?
N142 N141 C146 119.6(4) . . ?
N143 N142 N141 107.1(4) . . ?
N142 N143 C144 108.1(4) . . ?
N143 C144 C145 108.3(4) . . ?
N143 C144 C132 123.2(4) . . ?
C145 C144 C132 128.5(4) . . ?
N141 C145 C144 105.4(4) . . ?
N141 C145 H145 127.3 . . ?
C144 C145 H145 127.3 . . ?
N141 C146 C153 113.6(4) . . ?
N141 C146 H14A 108.8 . . ?
C153 C146 H14A 108.8 . . ?
N141 C146 H14B 108.8 . . ?
C153 C146 H14B 108.8 . . ?
H14A C146 H14B 107.7 . . ?
C152 C151 C156 119.2(4) . . ?
C152 C151 C126 120.7(4) . . ?
C156 C151 C126 120.0(4) . . ?
C153 C152 C151 121.2(4) . . ?
C153 C152 H152 119.4 . . ?
C151 C152 H152 119.4 . . ?
C154 C153 C152 119.0(4) . . ?
C154 C153 C146 121.1(4) . . ?
C152 C153 C146 119.9(5) . . ?
C153 C154 C155 120.5(4) . . ?
C153 C154 H154 119.7 . . ?
C155 C154 H154 119.7 . . ?
C156 C155 C154 120.8(5) . . ?
C156 C155 H155 119.6 . . ?
C154 C155 H155 119.6 . . ?
C155 C156 C151 119.2(5) . . ?
C155 C156 H156 120.4 . . ?
C151 C156 H156 120.4 . . ?
C216 N211 C212 120.6(4) . . ?
C216 N211 Ir1 122.7(3) . . ?
C212 N211 Ir1 116.6(3) . . ?
N211 C212 C213 119.0(5) . . ?
N211 C212 C222 113.2(3) . . ?
C213 C212 C222 127.8(5) . . ?
C214 C213 C212 120.4(5) . . ?
C214 C213 H213 119.8 . . ?
C212 C213 H213 119.8 . . ?
C213 C214 C215 119.4(5) . . ?
C213 C214 H214 120.3 . . ?
C215 C214 H214 120.3 . . ?
C216 C215 C214 119.3(5) . . ?
C216 C215 H215 120.3 . . ?
C214 C215 H215 120.3 . . ?
N211 C216 C215 121.2(5) . . ?
N211 C216 H216 119.4 . . ?
C215 C216 H216 119.4 . . ?
C226 C221 C222 118.2(4) . . ?
C226 C221 Ir1 126.7(3) . . ?
C222 C221 Ir1 115.1(3) . . ?
C223 C222 C221 118.6(4) . . ?
C223 C222 C212 126.5(4) . . ?
C221 C222 C212 114.9(4) . . ?
C224 C223 F227 117.3(5) . . ?
C224 C223 C222 123.7(5) . . ?
F227 C223 C222 119.0(5) . . ?
C223 C224 C225 116.8(5) . . ?
C223 C224 H224 121.6 . . ?
C225 C224 H224 121.6 . . ?
F228 C225 C226 118.2(5) . . ?
F228 C225 C224 118.6(4) . . ?
C226 C225 C224 123.2(5) . . ?
C225 C226 C221 119.5(4) . . ?
C225 C226 H226 120.3 . . ?
C221 C226 H226 120.3 . . ?
C316 N311 C312 119.4(3) . . ?
C316 N311 Ir1 125.0(3) . . ?
C312 N311 Ir1 115.4(2) . . ?
N311 C312 C313 119.0(4) . . ?
N311 C312 C322 113.9(3) . . ?
C313 C312 C322 127.0(4) . . ?
C314 C313 C312 120.9(4) . . ?
C314 C313 H313 119.5 . . ?
C312 C313 H313 119.5 . . ?
C313 C314 C315 118.7(4) . . ?
C313 C314 H314 120.6 . . ?
C315 C314 H314 120.6 . . ?
C316 C315 C314 119.0(4) . . ?
C316 C315 H315 120.5 . . ?
C314 C315 H315 120.5 . . ?
N311 C316 C315 122.8(4) . . ?
N311 C316 H316 118.6 . . ?
C315 C316 H316 118.6 . . ?
C326 C321 C322 118.3(4) . . ?
C326 C321 Ir1 126.9(3) . . ?
C322 C321 Ir1 114.8(3) . . ?
C323 C322 C321 118.6(3) . . ?
C323 C322 C312 126.7(3) . . ?
C321 C322 C312 114.7(3) . . ?
F327 C323 C324 116.3(4) . . ?
F327 C323 C322 119.8(3) . . ?
C324 C323 C322 123.8(4) . . ?
C323 C324 C325 115.4(4) . . ?
C323 C324 H324 122.3 . . ?
C325 C324 H324 122.3 . . ?
C326 C325 F328 119.7(3) . . ?
C326 C325 C324 124.0(4) . . ?
F328 C325 C324 116.3(4) . . ?
C325 C326 C321 119.8(4) . . ?
C325 C326 H326 120.1 . . ?
C321 C326 H326 120.1 . . ?
O13 N14 O11 121.6(5) . . ?
O13 N14 O12 118.8(4) . . ?
O11 N14 O12 119.5(5) . . ?
Cl12 Cl11 C13S 79.9(7) 2_576 . ?
Cl12 Cl11 C13S 71.8(6) 2_576 2_576 ?
C13S Cl11 C13S 73.5(3) . 2_576 ?
Cl11 Cl12 C13S 85.7(7) 2_576 . ?
Cl11 Cl12 C13S 76.9(6) 2_576 2_576 ?
C13S Cl12 C13S 75.2(4) . 2_576 ?
Cl11 C13S Cl12 103.2(3) . . ?
Cl11 C13S Cl12 23.16(16) . 2_576 ?
Cl12 C13S Cl12 104.8(4) . 2_576 ?
Cl11 C13S Cl11 106.5(3) . 2_576 ?
Cl12 C13S Cl11 22.50(17) . 2_576 ?
Cl12 C13S Cl11 99.0(5) 2_576 2_576 ?
Cl11 C13S H13D 110.2 . . ?
Cl12 C13S H13D 110.8 . . ?
Cl12 C13S H13D 88.5 2_576 . ?
Cl11 C13S H13D 89.1 2_576 . ?
Cl11 C13S H13E 111.8 . . ?
Cl12 C13S H13E 111.8 . . ?
Cl12 C13S H13E 129.3 2_576 . ?
Cl11 C13S H13E 127.4 2_576 . ?
H13D C13S H13E 109.1 . . ?

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
C221 Ir1 N111 C116 -169.4(12) . . . . ?
C321 Ir1 N111 C116 -0.7(3) . . . . ?
N311 Ir1 N111 C116 79.9(3) . . . . ?
N211 Ir1 N111 C116 -96.4(3) . . . . ?
N123 Ir1 N111 C116 176.9(3) . . . . ?
C221 Ir1 N111 C112 15.3(14) . . . . ?
C321 Ir1 N111 C112 -176.0(3) . . . . ?
N311 Ir1 N111 C112 -95.5(3) . . . . ?
N211 Ir1 N111 C112 88.3(3) . . . . ?
N123 Ir1 N111 C112 1.5(3) . . . . ?
C116 N111 C112 C113 0.0(6) . . . . ?
Ir1 N111 C112 C113 175.7(3) . . . . ?
C116 N111 C112 C124 -178.8(3) . . . . ?
Ir1 N111 C112 C124 -3.1(4) . . . . ?
N111 C112 C113 C114 -1.0(6) . . . . ?
C124 C112 C113 C114 177.7(4) . . . . ?
C112 C113 C114 C115 0.8(6) . . . . ?
C113 C114 C115 C116 0.3(6) . . . . ?
C112 N111 C116 C115 1.2(6) . . . . ?
Ir1 N111 C116 C115 -174.0(3) . . . . ?
C114 C115 C116 N111 -1.4(6) . . . . ?
C125 N121 N122 N123 0.6(4) . . . . ?
C126 N121 N122 N123 -176.5(3) . . . . ?
N121 N122 N123 C124 -0.1(4) . . . . ?
N121 N122 N123 Ir1 -179.0(3) . . . . ?
C221 Ir1 N123 N122 0.6(4) . . . . ?
C321 Ir1 N123 N122 -161.7(9) . . . . ?
N311 Ir1 N123 N122 -93.7(3) . . . . ?
N211 Ir1 N123 N122 80.3(3) . . . . ?
N111 Ir1 N123 N122 179.2(4) . . . . ?
C221 Ir1 N123 C124 -178.3(3) . . . . ?
C321 Ir1 N123 C124 19.4(11) . . . . ?
N311 Ir1 N123 C124 87.5(3) . . . . ?
N211 Ir1 N123 C124 -98.5(3) . . . . ?
N111 Ir1 N123 C124 0.3(2) . . . . ?
N122 N123 C124 C125 -0.4(4) . . . . ?
Ir1 N123 C124 C125 178.7(2) . . . . ?
N122 N123 C124 C112 178.7(3) . . . . ?
Ir1 N123 C124 C112 -2.2(4) . . . . ?
N111 C112 C124 N123 3.5(5) . . . . ?
C113 C112 C124 N123 -175.2(4) . . . . ?
N111 C112 C124 C125 -177.7(4) . . . . ?
C113 C112 C124 C125 3.5(7) . . . . ?
N122 N121 C125 C124 -0.8(4) . . . . ?
C126 N121 C125 C124 176.0(4) . . . . ?
N123 C124 C125 N121 0.7(4) . . . . ?
C112 C124 C125 N121 -178.2(4) . . . . ?
C125 N121 C126 C151 101.7(5) . . . . ?
N122 N121 C126 C151 -81.7(5) . . . . ?
C136 N131 C132 C133 -1.4(6) . . . . ?
C136 N131 C132 C144 179.1(4) . . . . ?
N131 C132 C133 C134 -0.1(7) . . . . ?
C144 C132 C133 C134 179.4(4) . . . . ?
C132 C133 C134 C135 1.3(7) . . . . ?
C133 C134 C135 C136 -0.9(7) . . . . ?
C132 N131 C136 C135 1.9(7) . . . . ?
C134 C135 C136 N131 -0.7(7) . . . . ?
C145 N141 N142 N143 0.2(5) . . . . ?
C146 N141 N142 N143 177.3(4) . . . . ?
N141 N142 N143 C144 -0.2(5) . . . . ?
N142 N143 C144 C145 0.2(5) . . . . ?
N142 N143 C144 C132 -178.4(4) . . . . ?
N131 C132 C144 N143 178.0(4) . . . . ?
C133 C132 C144 N143 -1.5(6) . . . . ?
N131 C132 C144 C145 -0.3(6) . . . . ?
C133 C132 C144 C145 -179.9(4) . . . . ?
N142 N141 C145 C144 -0.1(5) . . . . ?
C146 N141 C145 C144 -176.9(4) . . . . ?
N143 C144 C145 N141 -0.1(5) . . . . ?
C132 C144 C145 N141 178.5(4) . . . . ?
C145 N141 C146 C153 -70.3(6) . . . . ?
N142 N141 C146 C153 113.2(5) . . . . ?
N121 C126 C151 C152 -54.6(5) . . . . ?
N121 C126 C151 C156 127.1(4) . . . . ?
C156 C151 C152 C153 -2.2(6) . . . . ?
C126 C151 C152 C153 179.5(4) . . . . ?
C151 C152 C153 C154 0.6(6) . . . . ?
C151 C152 C153 C146 -178.8(4) . . . . ?
N141 C146 C153 C154 93.7(5) . . . . ?
N141 C146 C153 C152 -86.9(5) . . . . ?
C152 C153 C154 C155 1.7(7) . . . . ?
C146 C153 C154 C155 -178.8(4) . . . . ?
C153 C154 C155 C156 -2.5(8) . . . . ?
C154 C155 C156 C151 0.9(7) . . . . ?
C152 C151 C156 C155 1.4(7) . . . . ?
C126 C151 C156 C155 179.8(4) . . . . ?
C221 Ir1 N211 C216 -175.9(4) . . . . ?
C321 Ir1 N211 C216 -87.7(3) . . . . ?
N311 Ir1 N211 C216 -142.3(9) . . . . ?
N123 Ir1 N211 C216 85.8(3) . . . . ?
N111 Ir1 N211 C216 9.7(3) . . . . ?
C221 Ir1 N211 C212 2.4(3) . . . . ?
C321 Ir1 N211 C212 90.7(3) . . . . ?
N311 Ir1 N211 C212 36.1(11) . . . . ?
N123 Ir1 N211 C212 -95.8(3) . . . . ?
N111 Ir1 N211 C212 -171.9(3) . . . . ?
C216 N211 C212 C213 -0.4(6) . . . . ?
Ir1 N211 C212 C213 -178.8(3) . . . . ?
C216 N211 C212 C222 177.6(4) . . . . ?
Ir1 N211 C212 C222 -0.8(4) . . . . ?
N211 C212 C213 C214 1.1(7) . . . . ?
C222 C212 C213 C214 -176.5(4) . . . . ?
C212 C213 C214 C215 -1.3(7) . . . . ?
C213 C214 C215 C216 0.8(8) . . . . ?
C212 N211 C216 C215 -0.1(6) . . . . ?
Ir1 N211 C216 C215 178.2(3) . . . . ?
C214 C215 C216 N211 -0.1(7) . . . . ?
C321 Ir1 C221 C226 82.1(4) . . . . ?
N311 Ir1 C221 C226 1.4(4) . . . . ?
N211 Ir1 C221 C226 177.0(4) . . . . ?
N123 Ir1 C221 C226 -95.6(4) . . . . ?
N111 Ir1 C221 C226 -109.1(13) . . . . ?
C321 Ir1 C221 C222 -98.4(3) . . . . ?
N311 Ir1 C221 C222 -179.1(3) . . . . ?
N211 Ir1 C221 C222 -3.5(3) . . . . ?
N123 Ir1 C221 C222 83.8(3) . . . . ?
N111 Ir1 C221 C222 70.4(14) . . . . ?
C226 C221 C222 C223 3.2(6) . . . . ?
Ir1 C221 C222 C223 -176.3(3) . . . . ?
C226 C221 C222 C212 -176.3(4) . . . . ?
Ir1 C221 C222 C212 4.2(5) . . . . ?
N211 C212 C222 C223 178.4(4) . . . . ?
C213 C212 C222 C223 -3.9(7) . . . . ?
N211 C212 C222 C221 -2.2(5) . . . . ?
C213 C212 C222 C221 175.6(4) . . . . ?
C221 C222 C223 C224 -2.5(7) . . . . ?
C212 C222 C223 C224 177.0(4) . . . . ?
C221 C222 C223 F227 178.1(4) . . . . ?
C212 C222 C223 F227 -2.4(7) . . . . ?
F227 C223 C224 C225 178.5(4) . . . . ?
C222 C223 C224 C225 -0.9(7) . . . . ?
C223 C224 C225 F228 -176.6(4) . . . . ?
C223 C224 C225 C226 3.6(7) . . . . ?
F228 C225 C226 C221 177.4(4) . . . . ?
C224 C225 C226 C221 -2.8(7) . . . . ?
C222 C221 C226 C225 -0.7(6) . . . . ?
Ir1 C221 C226 C225 178.7(3) . . . . ?
C221 Ir1 N311 C316 -88.3(3) . . . . ?
C321 Ir1 N311 C316 -176.9(3) . . . . ?
N211 Ir1 N311 C316 -121.4(9) . . . . ?
N123 Ir1 N311 C316 10.1(3) . . . . ?
N111 Ir1 N311 C316 86.2(3) . . . . ?
C221 Ir1 N311 C312 85.7(3) . . . . ?
C321 Ir1 N311 C312 -2.9(3) . . . . ?
N211 Ir1 N311 C312 52.6(10) . . . . ?
N123 Ir1 N311 C312 -176.0(3) . . . . ?
N111 Ir1 N311 C312 -99.8(3) . . . . ?
C316 N311 C312 C313 3.2(6) . . . . ?
Ir1 N311 C312 C313 -171.1(3) . . . . ?
C316 N311 C312 C322 -179.1(3) . . . . ?
Ir1 N311 C312 C322 6.6(4) . . . . ?
N311 C312 C313 C314 -2.2(6) . . . . ?
C322 C312 C313 C314 -179.5(4) . . . . ?
C312 C313 C314 C315 -1.2(7) . . . . ?
C313 C314 C315 C316 3.5(7) . . . . ?
C312 N311 C316 C315 -0.9(6) . . . . ?
Ir1 N311 C316 C315 172.9(3) . . . . ?
C314 C315 C316 N311 -2.6(7) . . . . ?
C221 Ir1 C321 C326 87.6(4) . . . . ?
N311 Ir1 C321 C326 -178.9(4) . . . . ?
N211 Ir1 C321 C326 7.7(4) . . . . ?
N123 Ir1 C321 C326 -109.9(10) . . . . ?
N111 Ir1 C321 C326 -91.2(3) . . . . ?
C221 Ir1 C321 C322 -95.1(3) . . . . ?
N311 Ir1 C321 C322 -1.6(3) . . . . ?
N211 Ir1 C321 C322 -175.0(3) . . . . ?
N123 Ir1 C321 C322 67.4(11) . . . . ?
N111 Ir1 C321 C322 86.1(3) . . . . ?
C326 C321 C322 C323 2.8(5) . . . . ?
Ir1 C321 C322 C323 -174.7(3) . . . . ?
C326 C321 C322 C312 -176.9(3) . . . . ?
Ir1 C321 C322 C312 5.5(4) . . . . ?
N311 C312 C322 C323 172.4(4) . . . . ?
C313 C312 C322 C323 -10.1(7) . . . . ?
N311 C312 C322 C321 -7.9(5) . . . . ?
C313 C312 C322 C321 169.6(4) . . . . ?
C321 C322 C323 F327 176.8(3) . . . . ?
C312 C322 C323 F327 -3.5(6) . . . . ?
C321 C322 C323 C324 -3.6(6) . . . . ?
C312 C322 C323 C324 176.1(4) . . . . ?
F327 C323 C324 C325 -178.4(4) . . . . ?
C322 C323 C324 C325 2.0(6) . . . . ?
C323 C324 C325 C326 0.2(6) . . . . ?
C323 C324 C325 F328 -178.3(3) . . . . ?
F328 C325 C326 C321 177.7(3) . . . . ?
C324 C325 C326 C321 -0.8(6) . . . . ?
C322 C321 C326 C325 -0.8(6) . . . . ?
Ir1 C321 C326 C325 176.4(3) . . . . ?
Cl12 Cl11 C13S Cl12 96.9(7) 2_576 . . . ?
C13S Cl11 C13S Cl12 23.03(17) 2_576 . . . ?
C13S Cl11 C13S Cl12 -73.9(7) 2_576 . . 2_576 ?
Cl12 Cl11 C13S Cl11 73.9(7) 2_576 . . 2_576 ?
C13S Cl11 C13S Cl11 0.0 2_576 . . 2_576 ?
Cl11 Cl12 C13S Cl11 -101.4(7) 2_576 . . . ?
C13S Cl12 C13S Cl11 -23.81(17) 2_576 . . . ?
Cl11 Cl12 C13S Cl12 -77.6(7) 2_576 . . 2_576 ?
C13S Cl12 C13S Cl12 0.0 2_576 . . 2_576 ?
C13S Cl12 C13S Cl11 77.6(7) 2_576 . . 2_576 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.62
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.491
_refine_diff_density_min         -1.812
_refine_diff_density_rms         0.128
#===END

data_imw15224thgo
_database_code_depnum_ccdc_archive 'CCDC 798047'
#TrackingRef '- IrTb_cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H39 Cl3 F4 Ir N9 O4'
_chemical_formula_weight         1240.48

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'
F F 0.0171 0.0103 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   19.1604(7)
_cell_length_b                   12.2450(4)
_cell_length_c                   23.0661(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.843(2)
_cell_angle_gamma                90.00
_cell_volume                     4949.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2464
_exptl_absorpt_coefficient_mu    2.932
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43869
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         27.51
_reflns_number_total             11017
_reflns_number_gt                7016
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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^)+(0.1000P)^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         11017
_refine_ls_number_parameters     667
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1480
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_restrained_S_all      0.862
_refine_ls_shift/su_max          0.000
_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 0.267783(15) 0.297478(19) 0.435332(12) 0.02740(10) Uani 1 1 d . . .
F1 F 0.4799(3) 0.3092(4) 0.6673(2) 0.0711(16) Uani 1 1 d . . .
C1 C 0.3204(5) 0.8348(6) 0.1613(3) 0.051(2) Uani 1 1 d D . .
H1A H 0.2736 0.8317 0.1688 0.061 Uiso 1 1 calc R . .
N1 N 0.9832(4) 0.4903(5) 0.3473(3) 0.0382(14) Uani 1 1 d . . .
Cl1 Cl 0.29457(14) 0.80778(17) 0.08075(10) 0.0580(6) Uani 1 1 d D . .
F2 F 0.4743(3) 0.6154(4) 0.5446(2) 0.0592(13) Uani 1 1 d . . .
Cl2 Cl 0.38196(17) 0.7389(3) 0.20979(13) 0.0858(9) Uani 1 1 d D . .
F3 F 0.3806(3) 0.3914(5) 0.2671(2) 0.0770(17) Uani 1 1 d . . .
O3 O 1.0314(4) 0.5519(5) 0.3835(3) 0.0701(19) Uani 1 1 d . . .
Cl3 Cl 0.3568(2) 0.9699(2) 0.17926(13) 0.1001(11) Uani 1 1 d D . .
F4 F 0.4875(3) 0.0829(4) 0.3889(3) 0.091(2) Uani 1 1 d . . .
O4 O 0.9879(4) 0.4519(5) 0.3002(3) 0.0630(17) Uani 1 1 d . . .
O5 O 0.9287(4) 0.4623(6) 0.3612(3) 0.077(2) Uani 1 1 d . . .
O6 O 0.8047(3) 0.3444(5) 0.2900(3) 0.0574(15) Uani 1 1 d . . .
N11 N 0.2427(3) 0.4240(4) 0.3721(3) 0.0346(14) Uani 1 1 d . . .
C12 C 0.2845(4) 0.4317(6) 0.3374(3) 0.0413(18) Uani 1 1 d . . .
C13 C 0.2758(5) 0.5257(7) 0.2980(4) 0.058(3) Uani 1 1 d . . .
H13A H 0.3055 0.5338 0.2749 0.070 Uiso 1 1 calc R . .
C14 C 0.2227(5) 0.6037(6) 0.2950(4) 0.056(2) Uani 1 1 d . . .
H14A H 0.2181 0.6671 0.2714 0.068 Uiso 1 1 calc R . .
C15 C 0.1773(5) 0.5878(6) 0.3264(4) 0.053(2) Uani 1 1 d . . .
H15A H 0.1383 0.6368 0.3218 0.063 Uiso 1 1 calc R . .
C16 C 0.1893(5) 0.4984(6) 0.3652(3) 0.0429(18) Uani 1 1 d . . .
H16A H 0.1589 0.4895 0.3877 0.052 Uiso 1 1 calc R . .
C21 C 0.3373(4) 0.2605(6) 0.3923(3) 0.0341(16) Uani 1 1 d . . .
C22 C 0.3365(4) 0.3370(7) 0.3459(3) 0.0423(19) Uani 1 1 d . . .
C23 C 0.3827(5) 0.3206(8) 0.3134(5) 0.058(3) Uani 1 1 d . . .
C24 C 0.4315(6) 0.2384(9) 0.3256(5) 0.071(3) Uani 1 1 d . . .
H24A H 0.4619 0.2296 0.3030 0.085 Uiso 1 1 calc R . .
C25 C 0.4359(5) 0.1665(8) 0.3726(6) 0.071(3) Uani 1 1 d . . .
C26 C 0.3888(4) 0.1731(6) 0.4061(4) 0.047(2) Uani 1 1 d . . .
H26A H 0.3917 0.1211 0.4364 0.057 Uiso 1 1 calc R . .
N31 N 0.3020(3) 0.1756(4) 0.5022(3) 0.0306(13) Uani 1 1 d . . .
C32 C 0.3562(4) 0.2043(6) 0.5594(4) 0.0387(17) Uani 1 1 d . . .
C33 C 0.3767(4) 0.1324(6) 0.6106(4) 0.0448(19) Uani 1 1 d . . .
H33A H 0.4123 0.1529 0.6504 0.054 Uiso 1 1 calc R . .
C34 C 0.3432(5) 0.0303(6) 0.6012(4) 0.051(2) Uani 1 1 d . . .
H34A H 0.3570 -0.0189 0.6347 0.061 Uiso 1 1 calc R . .
C35 C 0.2899(4) 0.0016(6) 0.5431(4) 0.0455(19) Uani 1 1 d . . .
H35A H 0.2678 -0.0674 0.5363 0.055 Uiso 1 1 calc R . .
C36 C 0.2697(4) 0.0766(5) 0.4949(4) 0.0357(16) Uani 1 1 d . . .
H36A H 0.2321 0.0580 0.4556 0.043 Uiso 1 1 calc R . .
C41 C 0.3568(4) 0.3718(5) 0.5016(3) 0.0318(15) Uani 1 1 d . . .
C42 C 0.3898(4) 0.3139(5) 0.5596(3) 0.0351(16) Uani 1 1 d . . .
C43 C 0.4488(5) 0.3611(6) 0.6096(4) 0.047(2) Uani 1 1 d . . .
C44 C 0.4798(5) 0.4612(6) 0.6072(4) 0.051(2) Uani 1 1 d . . .
H44A H 0.5201 0.4905 0.6418 0.062 Uiso 1 1 calc R . .
C45 C 0.4472(5) 0.5150(6) 0.5503(4) 0.046(2) Uani 1 1 d . . .
C46 C 0.3861(4) 0.4732(6) 0.4975(4) 0.0391(17) Uani 1 1 d . . .
H46A H 0.3654 0.5132 0.4601 0.047 Uiso 1 1 calc R . .
N51 N 0.1886(3) 0.3473(4) 0.4760(3) 0.0300(12) Uani 1 1 d . . .
C52 C 0.1175(4) 0.3036(5) 0.4503(3) 0.0277(14) Uani 1 1 d . . .
C53 C 0.0633(4) 0.3299(5) 0.4735(3) 0.0342(16) Uani 1 1 d . . .
H53A H 0.0143 0.3012 0.4543 0.041 Uiso 1 1 calc R . .
C54 C 0.0813(4) 0.3976(6) 0.5244(3) 0.0369(16) Uani 1 1 d . . .
H54A H 0.0457 0.4132 0.5412 0.044 Uiso 1 1 calc R . .
C55 C 0.1534(4) 0.4426(5) 0.5507(4) 0.0398(18) Uani 1 1 d . . .
H55A H 0.1667 0.4907 0.5846 0.048 Uiso 1 1 calc R . .
C56 C 0.2059(4) 0.4152(5) 0.5257(3) 0.0341(16) Uani 1 1 d . . .
H56A H 0.2547 0.4447 0.5440 0.041 Uiso 1 1 calc R . .
N61 N 0.1611(3) 0.2204(4) 0.3769(2) 0.0288(12) Uani 1 1 d . . .
N62 N 0.1330(3) 0.1547(4) 0.3257(3) 0.0302(12) Uani 1 1 d . . .
C63 C 0.0597(4) 0.1288(6) 0.3118(3) 0.0360(16) Uani 1 1 d . . .
H63A H 0.0286 0.0853 0.2783 0.043 Uiso 1 1 calc R . .
C64 C 0.0390(4) 0.1767(5) 0.3550(3) 0.0346(16) Uani 1 1 d . . .
H64A H -0.0083 0.1726 0.3572 0.041 Uiso 1 1 calc R . .
C65 C 0.1037(4) 0.2345(5) 0.3959(3) 0.0297(15) Uani 1 1 d . . .
C71 C 0.1744(4) 0.1369(5) 0.2852(3) 0.0313(15) Uani 1 1 d . . .
H71A H 0.1574 0.0689 0.2622 0.038 Uiso 1 1 calc R . .
H71B H 0.2284 0.1300 0.3117 0.038 Uiso 1 1 calc R . .
C72 C 0.1626(4) 0.2289(5) 0.2383(3) 0.0291(15) Uani 1 1 d . . .
C73 C 0.1944(4) 0.2196(5) 0.1945(3) 0.0302(15) Uani 1 1 d . . .
H73A H 0.2240 0.1591 0.1950 0.036 Uiso 1 1 calc R . .
C74 C 0.1819(5) 0.3011(6) 0.1497(4) 0.0428(18) Uani 1 1 d . . .
H74A H 0.2014 0.2924 0.1190 0.051 Uiso 1 1 calc R . .
C75 C 0.1410(4) 0.3959(5) 0.1491(3) 0.0312(15) Uani 1 1 d . . .
C76 C 0.1109(4) 0.4041(5) 0.1941(3) 0.0277(14) Uani 1 1 d . . .
H76A H 0.0831 0.4659 0.1949 0.033 Uiso 1 1 calc R . .
C77 C 0.1212(4) 0.3215(5) 0.2384(3) 0.0284(15) Uani 1 1 d . . .
H77A H 0.1002 0.3287 0.2682 0.034 Uiso 1 1 calc R . .
C81 C 0.1277(4) 0.4825(5) 0.1009(3) 0.0318(15) Uani 1 1 d . . .
C82 C 0.1359(4) 0.5933(5) 0.1186(3) 0.0341(16) Uani 1 1 d . . .
H82A H 0.1503 0.6121 0.1610 0.041 Uiso 1 1 calc R . .
C83 C 0.1228(4) 0.6747(5) 0.0737(3) 0.0349(16) Uani 1 1 d . . .
H83A H 0.1298 0.7473 0.0865 0.042 Uiso 1 1 calc R . .
C84 C 0.0999(4) 0.6502(6) 0.0111(3) 0.0371(17) Uani 1 1 d . . .
C85 C 0.0902(4) 0.5401(6) -0.0079(3) 0.0399(17) Uani 1 1 d . . .
H85A H 0.0739 0.5221 -0.0505 0.048 Uiso 1 1 calc R . .
C86 C 0.1049(4) 0.4590(6) 0.0369(3) 0.0405(18) Uani 1 1 d . . .
H86A H 0.0994 0.3865 0.0239 0.049 Uiso 1 1 calc R . .
C87 C 0.0854(5) 0.7401(6) -0.0380(4) 0.0414(18) Uani 1 1 d . . .
H87A H 0.0308 0.7504 -0.0609 0.050 Uiso 1 1 calc R . .
H87B H 0.1069 0.8081 -0.0167 0.050 Uiso 1 1 calc R . .
N91 N 0.1948(3) 0.7098(4) -0.0626(3) 0.0323(13) Uani 1 1 d . . .
N92 N 0.1189(3) 0.7135(4) -0.0827(3) 0.0345(13) Uani 1 1 d . . .
C93 C 0.0830(4) 0.6743(5) -0.1424(3) 0.0356(16) Uani 1 1 d . . .
H93A H 0.0305 0.6687 -0.1653 0.043 Uiso 1 1 calc R . .
C94 C 0.1385(4) 0.6445(5) -0.1628(3) 0.0338(16) Uani 1 1 d . . .
H94A H 0.1321 0.6146 -0.2017 0.041 Uiso 1 1 calc R . .
C95 C 0.2064(4) 0.6696(5) -0.1117(3) 0.0321(15) Uani 1 1 d . . .
N101 N 0.2920(4) 0.6157(5) -0.1587(3) 0.0400(14) Uani 1 1 d . . .
C102 C 0.2849(4) 0.6590(5) -0.1083(3) 0.0333(16) Uani 1 1 d . . .
C103 C 0.3469(5) 0.6966(7) -0.0562(4) 0.054(2) Uani 1 1 d . . .
H10C H 0.3403 0.7275 -0.0219 0.065 Uiso 1 1 calc R . .
C104 C 0.4192(5) 0.6872(8) -0.0562(5) 0.062(3) Uani 1 1 d . . .
H10A H 0.4618 0.7122 -0.0218 0.074 Uiso 1 1 calc R . .
C105 C 0.4271(5) 0.6413(7) -0.1068(5) 0.065(3) Uani 1 1 d . . .
H10D H 0.4750 0.6338 -0.1077 0.078 Uiso 1 1 calc R . .
C106 C 0.3622(5) 0.6059(7) -0.1569(4) 0.050(2) Uani 1 1 d . . .
H10B H 0.3677 0.5736 -0.1913 0.059 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.02916(16) 0.02253(13) 0.03185(15) -0.00392(11) 0.01371(12) -0.00355(11)
F1 0.076(4) 0.052(3) 0.049(3) 0.000(2) -0.013(3) -0.006(3)
C1 0.056(6) 0.052(5) 0.052(5) 0.002(4) 0.030(5) -0.003(4)
N1 0.044(4) 0.031(3) 0.032(3) -0.003(3) 0.007(3) -0.001(3)
Cl1 0.0764(16) 0.0584(13) 0.0473(12) 0.0011(10) 0.0335(12) 0.0046(11)
F2 0.063(3) 0.041(2) 0.071(3) -0.015(2) 0.025(3) -0.026(2)
Cl2 0.088(2) 0.106(2) 0.0632(16) 0.0182(15) 0.0309(16) 0.0470(18)
F3 0.090(4) 0.104(4) 0.058(3) -0.019(3) 0.052(3) -0.045(3)
O3 0.083(5) 0.054(4) 0.077(4) -0.027(3) 0.037(4) -0.017(3)
Cl3 0.149(3) 0.085(2) 0.0646(17) -0.0060(14) 0.0414(19) -0.059(2)
F4 0.063(4) 0.066(4) 0.165(6) -0.033(4) 0.068(4) 0.000(3)
O4 0.092(5) 0.059(4) 0.041(3) -0.008(3) 0.029(3) -0.004(3)
O5 0.059(4) 0.102(5) 0.078(5) -0.031(4) 0.035(4) -0.018(4)
O6 0.059(4) 0.071(4) 0.047(3) 0.009(3) 0.026(3) -0.012(3)
N11 0.040(4) 0.032(3) 0.030(3) -0.003(2) 0.011(3) -0.012(3)
C12 0.050(5) 0.039(4) 0.035(4) -0.007(3) 0.016(4) -0.017(4)
C13 0.073(7) 0.065(6) 0.033(4) -0.011(4) 0.018(5) -0.041(5)
C14 0.084(7) 0.026(4) 0.042(5) -0.002(3) 0.009(5) -0.011(4)
C15 0.081(7) 0.030(4) 0.040(4) -0.002(3) 0.017(5) -0.012(4)
C16 0.054(5) 0.026(3) 0.040(4) -0.002(3) 0.010(4) -0.006(3)
C21 0.032(4) 0.030(3) 0.039(4) -0.016(3) 0.013(3) -0.009(3)
C22 0.044(5) 0.053(4) 0.034(4) -0.019(3) 0.020(4) -0.022(4)
C23 0.048(5) 0.070(6) 0.067(6) -0.029(5) 0.034(5) -0.029(5)
C24 0.074(7) 0.080(7) 0.091(8) -0.040(6) 0.067(7) -0.041(6)
C25 0.044(5) 0.054(5) 0.121(9) -0.052(6) 0.040(6) -0.012(4)
C26 0.038(5) 0.039(4) 0.067(6) -0.023(4) 0.024(4) -0.011(3)
N31 0.026(3) 0.023(3) 0.039(3) -0.004(2) 0.010(3) -0.004(2)
C32 0.037(4) 0.030(4) 0.050(5) -0.005(3) 0.019(4) 0.003(3)
C33 0.045(5) 0.042(4) 0.037(4) -0.001(3) 0.006(4) 0.002(4)
C34 0.054(5) 0.040(4) 0.056(5) 0.021(4) 0.019(5) 0.010(4)
C35 0.045(5) 0.040(4) 0.048(5) 0.002(4) 0.016(4) -0.005(4)
C36 0.029(4) 0.031(4) 0.045(4) 0.003(3) 0.013(3) -0.001(3)
C41 0.036(4) 0.028(3) 0.037(4) -0.004(3) 0.020(3) 0.001(3)
C42 0.035(4) 0.029(4) 0.039(4) -0.008(3) 0.013(3) 0.004(3)
C43 0.046(5) 0.036(4) 0.047(5) -0.005(3) 0.005(4) 0.001(4)
C44 0.052(5) 0.042(5) 0.049(5) -0.009(4) 0.010(4) -0.009(4)
C45 0.048(5) 0.035(4) 0.062(5) -0.019(4) 0.029(4) -0.014(4)
C46 0.042(5) 0.030(4) 0.043(4) -0.013(3) 0.015(4) -0.011(3)
N51 0.035(3) 0.023(3) 0.034(3) -0.003(2) 0.017(3) 0.005(2)
C52 0.029(4) 0.022(3) 0.034(4) 0.005(3) 0.014(3) 0.000(3)
C53 0.031(4) 0.032(3) 0.042(4) -0.001(3) 0.017(3) 0.000(3)
C54 0.037(4) 0.036(4) 0.045(4) 0.006(3) 0.024(4) 0.002(3)
C55 0.055(5) 0.024(3) 0.051(5) 0.001(3) 0.033(4) 0.003(3)
C56 0.041(4) 0.025(3) 0.039(4) -0.003(3) 0.019(4) -0.005(3)
N61 0.036(3) 0.025(3) 0.025(3) 0.000(2) 0.011(3) -0.004(2)
N62 0.031(3) 0.027(3) 0.030(3) -0.004(2) 0.008(3) -0.004(2)
C63 0.032(4) 0.034(4) 0.040(4) 0.005(3) 0.012(3) -0.007(3)
C64 0.031(4) 0.034(4) 0.042(4) -0.002(3) 0.018(4) -0.009(3)
C65 0.036(4) 0.022(3) 0.031(4) 0.004(3) 0.014(3) -0.001(3)
C71 0.037(4) 0.024(3) 0.029(4) 0.000(3) 0.010(3) -0.001(3)
C72 0.023(3) 0.022(3) 0.035(4) -0.004(3) 0.004(3) -0.001(2)
C73 0.031(4) 0.039(4) 0.026(3) -0.001(3) 0.017(3) 0.004(3)
C74 0.057(5) 0.039(4) 0.046(4) -0.003(4) 0.034(4) 0.007(4)
C75 0.033(4) 0.024(3) 0.034(4) 0.004(3) 0.011(3) 0.002(3)
C76 0.029(4) 0.023(3) 0.034(4) -0.003(3) 0.016(3) 0.002(3)
C77 0.027(4) 0.031(3) 0.031(4) -0.007(3) 0.015(3) -0.007(3)
C81 0.034(4) 0.031(4) 0.039(4) -0.001(3) 0.024(3) 0.003(3)
C82 0.037(4) 0.038(4) 0.031(4) 0.000(3) 0.018(3) -0.001(3)
C83 0.043(4) 0.022(3) 0.046(4) 0.003(3) 0.023(4) 0.004(3)
C84 0.042(4) 0.036(4) 0.043(4) 0.011(3) 0.027(4) 0.011(3)
C85 0.046(5) 0.040(4) 0.036(4) 0.002(3) 0.019(4) 0.003(3)
C86 0.053(5) 0.033(4) 0.046(5) 0.002(3) 0.031(4) -0.001(3)
C87 0.046(5) 0.043(4) 0.040(4) 0.007(3) 0.023(4) 0.008(4)
N91 0.030(3) 0.036(3) 0.033(3) 0.007(3) 0.014(3) 0.004(3)
N92 0.031(3) 0.040(3) 0.035(3) 0.012(3) 0.014(3) 0.006(3)
C93 0.031(4) 0.036(4) 0.037(4) 0.007(3) 0.010(3) 0.000(3)
C94 0.033(4) 0.026(3) 0.039(4) 0.005(3) 0.011(3) 0.000(3)
C95 0.034(4) 0.031(3) 0.028(4) 0.011(3) 0.009(3) 0.001(3)
N101 0.047(4) 0.034(3) 0.043(4) 0.001(3) 0.023(3) 0.003(3)
C102 0.042(4) 0.026(3) 0.033(4) 0.006(3) 0.017(4) 0.005(3)
C103 0.041(5) 0.073(6) 0.047(5) -0.015(4) 0.016(4) 0.001(4)
C104 0.037(5) 0.081(7) 0.060(6) -0.021(5) 0.011(5) -0.005(4)
C105 0.055(6) 0.060(6) 0.097(8) -0.018(5) 0.047(6) -0.007(5)
C106 0.053(5) 0.052(5) 0.054(5) 0.001(4) 0.031(5) 0.002(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 C41 1.992(7) . ?
Ir1 C21 2.008(7) . ?
Ir1 N11 2.047(6) . ?
Ir1 N31 2.054(6) . ?
Ir1 N61 2.158(5) . ?
Ir1 N51 2.169(5) . ?
F1 C43 1.376(9) . ?
C1 Cl2 1.719(8) . ?
C1 Cl1 1.750(7) . ?
C1 Cl3 1.778(8) . ?
N1 O4 1.220(7) . ?
N1 O3 1.223(8) . ?
N1 O5 1.258(8) . ?
F2 C45 1.361(8) . ?
F3 C23 1.363(11) . ?
F4 C25 1.366(11) . ?
N11 C16 1.331(9) . ?
N11 C12 1.346(9) . ?
C12 C13 1.433(11) . ?
C12 C22 1.489(11) . ?
C13 C14 1.376(12) . ?
C14 C15 1.355(12) . ?
C15 C16 1.373(10) . ?
C21 C26 1.402(10) . ?
C21 C22 1.417(11) . ?
C22 C23 1.388(11) . ?
C23 C24 1.324(14) . ?
C24 C25 1.373(15) . ?
C25 C26 1.408(12) . ?
N31 C36 1.340(8) . ?
N31 C32 1.355(9) . ?
C32 C33 1.397(10) . ?
C32 C42 1.488(9) . ?
C33 C34 1.382(11) . ?
C34 C35 1.362(11) . ?
C35 C36 1.372(10) . ?
C41 C46 1.381(9) . ?
C41 C42 1.416(9) . ?
C42 C43 1.374(10) . ?
C43 C44 1.372(11) . ?
C44 C45 1.373(11) . ?
C45 C46 1.402(10) . ?
N51 C56 1.344(8) . ?
N51 C52 1.357(8) . ?
C52 C53 1.386(9) . ?
C52 C65 1.446(9) . ?
C53 C54 1.363(9) . ?
C54 C55 1.379(10) . ?
C55 C56 1.386(9) . ?
N61 N62 1.350(7) . ?
N61 C65 1.350(8) . ?
N62 C63 1.347(8) . ?
N62 C71 1.465(8) . ?
C63 C64 1.345(10) . ?
C64 C65 1.407(9) . ?
C71 C72 1.514(9) . ?
C72 C73 1.378(9) . ?
C72 C77 1.385(9) . ?
C73 C74 1.386(9) . ?
C74 C75 1.397(9) . ?
C75 C76 1.380(9) . ?
C75 C81 1.483(9) . ?
C76 C77 1.393(9) . ?
C81 C86 1.390(9) . ?
C81 C82 1.407(9) . ?
C82 C83 1.386(9) . ?
C83 C84 1.363(10) . ?
C84 C85 1.406(10) . ?
C84 C87 1.522(10) . ?
C85 C86 1.376(9) . ?
C87 N92 1.454(9) . ?
N91 C95 1.334(9) . ?
N91 N92 1.335(8) . ?
N92 C93 1.354(9) . ?
C93 C94 1.375(10) . ?
C94 C95 1.392(9) . ?
C95 C102 1.480(10) . ?
N101 C102 1.334(9) . ?
N101 C106 1.334(9) . ?
C102 C103 1.382(11) . ?
C103 C104 1.391(12) . ?
C104 C105 1.358(12) . ?
C105 C106 1.382(12) . ?

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
C41 Ir1 C21 87.1(3) . . ?
C41 Ir1 N11 94.7(2) . . ?
C21 Ir1 N11 80.2(3) . . ?
C41 Ir1 N31 80.9(2) . . ?
C21 Ir1 N31 97.7(3) . . ?
N11 Ir1 N31 175.3(2) . . ?
C41 Ir1 N61 168.5(2) . . ?
C21 Ir1 N61 104.1(2) . . ?
N11 Ir1 N61 89.8(2) . . ?
N31 Ir1 N61 94.9(2) . . ?
C41 Ir1 N51 94.0(2) . . ?
C21 Ir1 N51 175.4(2) . . ?
N11 Ir1 N51 95.2(2) . . ?
N31 Ir1 N51 86.9(2) . . ?
N61 Ir1 N51 75.0(2) . . ?
Cl2 C1 Cl1 112.8(4) . . ?
Cl2 C1 Cl3 112.5(5) . . ?
Cl1 C1 Cl3 109.8(4) . . ?
O4 N1 O3 122.5(7) . . ?
O4 N1 O5 119.4(7) . . ?
O3 N1 O5 118.0(6) . . ?
C16 N11 C12 119.6(6) . . ?
C16 N11 Ir1 123.4(5) . . ?
C12 N11 Ir1 116.9(5) . . ?
N11 C12 C13 119.3(8) . . ?
N11 C12 C22 113.2(6) . . ?
C13 C12 C22 127.6(7) . . ?
C14 C13 C12 119.0(8) . . ?
C15 C14 C13 119.6(8) . . ?
C14 C15 C16 119.3(9) . . ?
N11 C16 C15 122.9(8) . . ?
C26 C21 C22 117.8(7) . . ?
C26 C21 Ir1 127.4(6) . . ?
C22 C21 Ir1 114.7(5) . . ?
C23 C22 C21 119.9(8) . . ?
C23 C22 C12 125.5(8) . . ?
C21 C22 C12 114.7(6) . . ?
C24 C23 F3 116.4(8) . . ?
C24 C23 C22 123.1(10) . . ?
F3 C23 C22 120.5(9) . . ?
C23 C24 C25 117.8(8) . . ?
F4 C25 C24 120.3(9) . . ?
F4 C25 C26 116.4(10) . . ?
C24 C25 C26 123.3(9) . . ?
C21 C26 C25 118.0(9) . . ?
C36 N31 C32 119.4(6) . . ?
C36 N31 Ir1 124.9(5) . . ?
C32 N31 Ir1 115.4(4) . . ?
N31 C32 C33 120.2(6) . . ?
N31 C32 C42 113.4(6) . . ?
C33 C32 C42 126.4(7) . . ?
C34 C33 C32 118.9(7) . . ?
C35 C34 C33 120.3(7) . . ?
C34 C35 C36 118.6(7) . . ?
N31 C36 C35 122.6(7) . . ?
C46 C41 C42 118.4(7) . . ?
C46 C41 Ir1 127.1(6) . . ?
C42 C41 Ir1 114.4(5) . . ?
C43 C42 C41 118.9(7) . . ?
C43 C42 C32 126.2(7) . . ?
C41 C42 C32 114.9(6) . . ?
C44 C43 C42 124.4(8) . . ?
C44 C43 F1 115.2(7) . . ?
C42 C43 F1 120.4(7) . . ?
C43 C44 C45 115.5(8) . . ?
F2 C45 C44 118.8(7) . . ?
F2 C45 C46 117.6(7) . . ?
C44 C45 C46 123.5(7) . . ?
C41 C46 C45 119.3(7) . . ?
C56 N51 C52 118.3(6) . . ?
C56 N51 Ir1 124.7(5) . . ?
C52 N51 Ir1 117.0(4) . . ?
N51 C52 C53 121.1(6) . . ?
N51 C52 C65 114.2(6) . . ?
C53 C52 C65 124.6(6) . . ?
C54 C53 C52 120.4(7) . . ?
C53 C54 C55 118.7(6) . . ?
C54 C55 C56 119.2(7) . . ?
N51 C56 C55 122.2(7) . . ?
N62 N61 C65 105.7(5) . . ?
N62 N61 Ir1 138.6(4) . . ?
C65 N61 Ir1 115.6(4) . . ?
C63 N62 N61 110.9(6) . . ?
C63 N62 C71 126.6(6) . . ?
N61 N62 C71 121.3(5) . . ?
C64 C63 N62 108.2(6) . . ?
C63 C64 C65 105.9(6) . . ?
N61 C65 C64 109.3(6) . . ?
N61 C65 C52 117.9(6) . . ?
C64 C65 C52 132.8(6) . . ?
N62 C71 C72 112.5(5) . . ?
C73 C72 C77 119.5(6) . . ?
C73 C72 C71 118.7(6) . . ?
C77 C72 C71 121.8(6) . . ?
C72 C73 C74 119.5(6) . . ?
C73 C74 C75 122.2(6) . . ?
C76 C75 C74 117.1(6) . . ?
C76 C75 C81 121.0(6) . . ?
C74 C75 C81 121.8(6) . . ?
C75 C76 C77 121.3(6) . . ?
C72 C77 C76 120.3(6) . . ?
C86 C81 C82 117.3(6) . . ?
C86 C81 C75 122.3(6) . . ?
C82 C81 C75 120.4(6) . . ?
C83 C82 C81 120.7(6) . . ?
C84 C83 C82 121.2(6) . . ?
C83 C84 C85 119.1(6) . . ?
C83 C84 C87 120.9(7) . . ?
C85 C84 C87 120.0(7) . . ?
C86 C85 C84 119.8(7) . . ?
C85 C86 C81 121.9(7) . . ?
N92 C87 C84 111.4(6) . . ?
C95 N91 N92 104.5(6) . . ?
N91 N92 C93 112.0(6) . . ?
N91 N92 C87 119.5(6) . . ?
C93 N92 C87 127.6(6) . . ?
N92 C93 C94 107.3(6) . . ?
C93 C94 C95 103.8(6) . . ?
N91 C95 C94 112.3(6) . . ?
N91 C95 C102 120.1(6) . . ?
C94 C95 C102 127.5(7) . . ?
C102 N101 C106 117.7(7) . . ?
N101 C102 C103 122.4(7) . . ?
N101 C102 C95 116.5(6) . . ?
C103 C102 C95 121.0(7) . . ?
C102 C103 C104 118.6(8) . . ?
C105 C104 C103 119.4(9) . . ?
C104 C105 C106 118.3(8) . . ?
N101 C106 C105 123.5(8) . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.534
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.154

#===END