# Electronic Supplementary Material (ESI) for Energy & Environmental Science.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_alb25(4a)
#TrackingRef 'alb25pub.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H25 Cl Ir N4, C F3 O3 S'
_chemical_formula_sum            'C20 H25 Cl F3 Ir N4 O3 S'
_chemical_formula_weight         686.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   8.92686(6)
_cell_length_b                   16.30625(8)
_cell_length_c                   16.16290(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.0197(5)
_cell_angle_gamma                90.00
_cell_volume                     2323.64(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20607
_cell_measurement_theta_min      3.8720
_cell_measurement_theta_max      76.6250

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2498
_exptl_crystal_size_mid          0.0872
_exptl_crystal_size_min          0.0673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    13.517
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.203
_exptl_absorpt_correction_T_max  0.547
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24544
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0090
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.88
_diffrn_reflns_theta_max         76.83
_reflns_number_total             4734
_reflns_number_gt                4644
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0216P)²+3.0835P] where P=(Fo²+2Fc²)/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     SHELXL
_refine_ls_extinction_coef       0.000310(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4734
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0166
_refine_ls_wR_factor_ref         0.0424
_refine_ls_wR_factor_gt          0.0421
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.002
_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
Ir Ir 0.161769(10) 0.093808(5) 0.795104(5) 0.01293(4) Uani 1 1 d . . .
Cl Cl 0.29239(6) -0.02881(3) 0.85152(3) 0.01849(11) Uani 1 1 d . . .
C1 C 0.2424(3) 0.20027(13) 0.73434(13) 0.0168(4) Uani 1 1 d . . .
C2 C 0.3190(3) 0.12815(14) 0.71193(13) 0.0169(4) Uani 1 1 d . . .
C3 C 0.2052(3) 0.07431(14) 0.66432(13) 0.0171(4) Uani 1 1 d . . .
C4 C 0.0626(3) 0.11253(14) 0.66045(13) 0.0177(4) Uani 1 1 d . . .
C5 C 0.0820(3) 0.18886(13) 0.70726(13) 0.0178(4) Uani 1 1 d . . .
C6 C 0.3117(3) 0.27636(14) 0.77505(15) 0.0241(5) Uani 1 1 d . . .
H6A H 0.4202 0.2673 0.7941 0.036 Uiso 1 1 calc R . .
H6B H 0.2621 0.2902 0.8232 0.036 Uiso 1 1 calc R . .
H6C H 0.2985 0.3216 0.7346 0.036 Uiso 1 1 calc R . .
C7 C 0.4866(3) 0.11378(17) 0.72570(16) 0.0235(5) Uani 1 1 d . . .
H7A H 0.5273 0.1274 0.6745 0.035 Uiso 1 1 calc R . .
H7B H 0.5074 0.0560 0.7399 0.035 Uiso 1 1 calc R . .
H7C H 0.5349 0.1485 0.7717 0.035 Uiso 1 1 calc R . .
C8 C 0.2373(3) -0.00618(15) 0.62666(15) 0.0238(5) Uani 1 1 d . . .
H8A H 0.1447 -0.0394 0.6179 0.036 Uiso 1 1 calc R . .
H8B H 0.3165 -0.0351 0.6646 0.036 Uiso 1 1 calc R . .
H8C H 0.2718 0.0031 0.5728 0.036 Uiso 1 1 calc R . .
C9 C -0.0852(3) 0.08228(16) 0.61365(16) 0.0251(5) Uani 1 1 d . . .
H9A H -0.1046 0.1083 0.5584 0.038 Uiso 1 1 calc R . .
H9B H -0.1672 0.0961 0.6450 0.038 Uiso 1 1 calc R . .
H9C H -0.0805 0.0227 0.6069 0.038 Uiso 1 1 calc R . .
C10 C -0.0380(3) 0.25119(17) 0.71459(16) 0.0285(6) Uani 1 1 d . . .
H10A H -0.0079 0.2842 0.7651 0.043 Uiso 1 1 calc R . .
H10B H -0.1340 0.2233 0.7182 0.043 Uiso 1 1 calc R . .
H10C H -0.0507 0.2870 0.6653 0.043 Uiso 1 1 calc R . .
N1 N -0.0359(2) 0.04774(11) 0.83768(12) 0.0158(4) Uani 1 1 d . . .
C11 C -0.1275(3) -0.00895(13) 0.79590(14) 0.0182(4) Uani 1 1 d . . .
H11 H -0.1014 -0.0314 0.7458 0.022 Uiso 1 1 calc R . .
C12 C -0.2585(3) -0.03589(14) 0.82332(15) 0.0209(5) Uani 1 1 d . . .
H12 H -0.3213 -0.0759 0.7924 0.025 Uiso 1 1 calc R . .
C13 C -0.2966(3) -0.00350(15) 0.89673(16) 0.0229(5) Uani 1 1 d . . .
H13 H -0.3869 -0.0205 0.9161 0.027 Uiso 1 1 calc R . .
C14 C -0.2023(3) 0.05358(14) 0.94135(15) 0.0201(5) Uani 1 1 d . . .
H14 H -0.2264 0.0760 0.9919 0.024 Uiso 1 1 calc R . .
C15 C -0.0719(3) 0.07771(13) 0.91122(14) 0.0156(4) Uani 1 1 d . . .
C16 C 0.0487(3) 0.13036(13) 0.95102(13) 0.0158(4) Uani 1 1 d . . .
C17 C 0.1761(3) 0.13901(13) 0.91227(13) 0.0154(4) Uani 1 1 d . . .
N2 N 0.0784(2) 0.16808(12) 1.02652(11) 0.0172(4) Uani 1 1 d . . .
C18 C -0.0172(3) 0.17850(15) 1.09196(15) 0.0222(5) Uani 1 1 d . . .
H18A H 0.0437 0.2014 1.1424 0.033 Uiso 1 1 calc R . .
H18B H -0.0580 0.1252 1.1053 0.033 Uiso 1 1 calc R . .
H18C H -0.1010 0.2159 1.0719 0.033 Uiso 1 1 calc R . .
N3 N 0.2159(2) 0.19943(12) 1.03962(12) 0.0198(4) Uani 1 1 d . . .
N4 N 0.2741(2) 0.18030(12) 0.97021(12) 0.0176(4) Uani 1 1 d . . .
C19 C 0.4339(3) 0.19919(16) 0.96950(15) 0.0245(5) Uani 1 1 d . . .
H19A H 0.4481 0.2588 0.9703 0.037 Uiso 1 1 calc R . .
H19B H 0.4652 0.1764 0.9188 0.037 Uiso 1 1 calc R . .
H19C H 0.4956 0.1750 1.0190 0.037 Uiso 1 1 calc R . .
O1 O 0.7962(2) 0.83406(14) 0.68571(12) 0.0353(4) Uani 1 1 d . . .
O2 O 0.7505(2) 0.74418(11) 0.56518(13) 0.0318(4) Uani 1 1 d . . .
O3 O 0.8809(2) 0.87423(12) 0.55618(14) 0.0330(4) Uani 1 1 d . . .
S S 0.77684(7) 0.82639(3) 0.59596(4) 0.02029(11) Uani 1 1 d . . .
C20 C 0.5944(3) 0.87685(15) 0.56168(16) 0.0232(5) Uani 1 1 d . . .
F1 F 0.48119(17) 0.83904(10) 0.59150(10) 0.0308(3) Uani 1 1 d . . .
F2 F 0.5973(2) 0.95452(10) 0.58692(13) 0.0416(4) Uani 1 1 d . . .
F3 F 0.5587(2) 0.87640(12) 0.47858(10) 0.0386(4) Uani 1 1 d . . .


_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
Ir C17 2.017(2) . ?
Ir N1 2.1291(19) . ?
Ir C5 2.147(2) . ?
Ir C2 2.164(2) . ?
Ir C1 2.172(2) . ?
Ir C3 2.231(2) . ?
Ir C4 2.238(2) . ?
Ir Cl 2.4198(5) . ?
C1 C2 1.435(3) . ?
C1 C5 1.442(3) . ?
C1 C6 1.493(3) . ?
C2 C3 1.466(3) . ?
C2 C7 1.496(3) . ?
C3 C4 1.410(3) . ?
C3 C8 1.493(3) . ?
C4 C5 1.453(3) . ?
C4 C9 1.498(3) . ?
C5 C10 1.495(3) . ?
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 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N1 C11 1.344(3) . ?
N1 C15 1.369(3) . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.446(3) . ?
C16 N2 1.355(3) . ?
C16 C17 1.389(3) . ?
C17 N4 1.356(3) . ?
N2 N3 1.316(3) . ?
N2 C18 1.469(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N3 N4 1.345(3) . ?
N4 C19 1.461(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O1 S 1.439(2) . ?
O2 S 1.4365(18) . ?
O3 S 1.4396(19) . ?
S C20 1.831(3) . ?
C20 F2 1.330(3) . ?
C20 F3 1.331(3) . ?
C20 F1 1.337(3) . ?

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
C17 Ir N1 76.08(8) . . ?
C17 Ir C5 108.83(9) . . ?
N1 Ir C5 105.24(8) . . ?
C17 Ir C2 122.46(9) . . ?
N1 Ir C2 160.61(8) . . ?
C5 Ir C2 65.31(9) . . ?
C17 Ir C1 98.95(8) . . ?
N1 Ir C1 141.11(8) . . ?
C5 Ir C1 39.00(9) . . ?
C2 Ir C1 38.65(8) . . ?
C17 Ir C3 161.20(9) . . ?
N1 Ir C3 122.13(8) . . ?
C5 Ir C3 64.22(8) . . ?
C2 Ir C3 38.94(8) . . ?
C1 Ir C3 64.30(8) . . ?
C17 Ir C4 145.10(9) . . ?
N1 Ir C4 98.09(8) . . ?
C5 Ir C4 38.62(8) . . ?
C2 Ir C4 63.69(9) . . ?
C1 Ir C4 63.89(8) . . ?
C3 Ir C4 36.78(9) . . ?
C17 Ir Cl 89.55(6) . . ?
N1 Ir Cl 87.80(5) . . ?
C5 Ir Cl 159.40(6) . . ?
C2 Ir Cl 97.28(6) . . ?
C1 Ir Cl 131.03(6) . . ?
C3 Ir Cl 95.41(6) . . ?
C4 Ir Cl 124.95(6) . . ?
C2 C1 C5 107.89(19) . . ?
C2 C1 C6 127.7(2) . . ?
C5 C1 C6 124.4(2) . . ?
C2 C1 Ir 70.35(12) . . ?
C5 C1 Ir 69.54(12) . . ?
C6 C1 Ir 127.51(15) . . ?
C1 C2 C3 107.8(2) . . ?
C1 C2 C7 126.5(2) . . ?
C3 C2 C7 125.4(2) . . ?
C1 C2 Ir 70.99(12) . . ?
C3 C2 Ir 73.00(12) . . ?
C7 C2 Ir 126.72(16) . . ?
C4 C3 C2 107.8(2) . . ?
C4 C3 C8 126.9(2) . . ?
C2 C3 C8 125.4(2) . . ?
C4 C3 Ir 71.90(12) . . ?
C2 C3 Ir 68.06(12) . . ?
C8 C3 Ir 125.77(16) . . ?
C3 C4 C5 108.8(2) . . ?
C3 C4 C9 126.5(2) . . ?
C5 C4 C9 124.7(2) . . ?
C3 C4 Ir 71.32(12) . . ?
C5 C4 Ir 67.28(12) . . ?
C9 C4 Ir 128.98(17) . . ?
C1 C5 C4 107.5(2) . . ?
C1 C5 C10 125.3(2) . . ?
C4 C5 C10 126.5(2) . . ?
C1 C5 Ir 71.45(12) . . ?
C4 C5 Ir 74.10(12) . . ?
C10 C5 Ir 127.30(17) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 N1 C15 118.4(2) . . ?
C11 N1 Ir 123.36(16) . . ?
C15 N1 Ir 118.27(15) . . ?
N1 C11 C12 122.3(2) . . ?
N1 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 119.0(2) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 119.5(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 119.0(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N1 C15 C14 121.8(2) . . ?
N1 C15 C16 109.80(19) . . ?
C14 C15 C16 128.2(2) . . ?
N2 C16 C17 107.5(2) . . ?
N2 C16 C15 134.2(2) . . ?
C17 C16 C15 117.7(2) . . ?
N4 C17 C16 102.94(19) . . ?
N4 C17 Ir 140.28(17) . . ?
C16 C17 Ir 116.75(16) . . ?
N3 N2 C16 111.55(18) . . ?
N3 N2 C18 118.14(19) . . ?
C16 N2 C18 130.3(2) . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 N3 N4 104.35(18) . . ?
N3 N4 C17 113.59(19) . . ?
N3 N4 C19 117.55(19) . . ?
C17 N4 C19 128.6(2) . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 S O1 114.68(13) . . ?
O2 S O3 115.67(12) . . ?
O1 S O3 114.77(13) . . ?
O2 S C20 102.99(12) . . ?
O1 S C20 103.10(12) . . ?
O3 S C20 103.12(12) . . ?
F2 C20 F3 107.7(2) . . ?
F2 C20 F1 107.9(2) . . ?
F3 C20 F1 106.6(2) . . ?
F2 C20 S 111.22(18) . . ?
F3 C20 S 111.34(17) . . ?
F1 C20 S 111.75(17) . . ?

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
C17 Ir C1 C2 132.29(14) . . . . ?
N1 Ir C1 C2 -148.81(13) . . . . ?
C5 Ir C1 C2 -118.77(18) . . . . ?
C3 Ir C1 C2 -38.72(13) . . . . ?
C4 Ir C1 C2 -79.78(14) . . . . ?
Cl Ir C1 C2 35.01(16) . . . . ?
C17 Ir C1 C5 -108.95(13) . . . . ?
N1 Ir C1 C5 -30.04(19) . . . . ?
C2 Ir C1 C5 118.77(18) . . . . ?
C3 Ir C1 C5 80.05(14) . . . . ?
C4 Ir C1 C5 38.99(13) . . . . ?
Cl Ir C1 C5 153.78(10) . . . . ?
C17 Ir C1 C6 9.3(2) . . . . ?
N1 Ir C1 C6 88.2(2) . . . . ?
C5 Ir C1 C6 118.2(3) . . . . ?
C2 Ir C1 C6 -123.0(3) . . . . ?
C3 Ir C1 C6 -161.7(2) . . . . ?
C4 Ir C1 C6 157.2(2) . . . . ?
Cl Ir C1 C6 -88.0(2) . . . . ?
C5 C1 C2 C3 4.6(2) . . . . ?
C6 C1 C2 C3 -173.0(2) . . . . ?
Ir C1 C2 C3 64.22(15) . . . . ?
C5 C1 C2 C7 178.2(2) . . . . ?
C6 C1 C2 C7 0.6(4) . . . . ?
Ir C1 C2 C7 -122.1(2) . . . . ?
C5 C1 C2 Ir -59.66(14) . . . . ?
C6 C1 C2 Ir 122.8(2) . . . . ?
C17 Ir C2 C1 -60.00(16) . . . . ?
N1 Ir C2 C1 101.6(3) . . . . ?
C5 Ir C2 C1 37.39(13) . . . . ?
C3 Ir C2 C1 116.27(19) . . . . ?
C4 Ir C2 C1 80.34(14) . . . . ?
Cl Ir C2 C1 -154.13(12) . . . . ?
C17 Ir C2 C3 -176.27(13) . . . . ?
N1 Ir C2 C3 -14.7(3) . . . . ?
C5 Ir C2 C3 -78.88(14) . . . . ?
C1 Ir C2 C3 -116.27(19) . . . . ?
C4 Ir C2 C3 -35.93(13) . . . . ?
Cl Ir C2 C3 89.60(12) . . . . ?
C17 Ir C2 C7 61.9(2) . . . . ?
N1 Ir C2 C7 -136.5(2) . . . . ?
C5 Ir C2 C7 159.3(2) . . . . ?
C1 Ir C2 C7 121.9(3) . . . . ?
C3 Ir C2 C7 -121.8(3) . . . . ?
C4 Ir C2 C7 -157.7(2) . . . . ?
Cl Ir C2 C7 -32.2(2) . . . . ?
C1 C2 C3 C4 -1.6(2) . . . . ?
C7 C2 C3 C4 -175.4(2) . . . . ?
Ir C2 C3 C4 61.27(15) . . . . ?
C1 C2 C3 C8 178.0(2) . . . . ?
C7 C2 C3 C8 4.2(4) . . . . ?
Ir C2 C3 C8 -119.1(2) . . . . ?
C1 C2 C3 Ir -62.90(14) . . . . ?
C7 C2 C3 Ir 123.4(2) . . . . ?
C17 Ir C3 C4 -108.7(3) . . . . ?
N1 Ir C3 C4 55.77(16) . . . . ?
C5 Ir C3 C4 -36.59(14) . . . . ?
C2 Ir C3 C4 -118.53(19) . . . . ?
C1 Ir C3 C4 -80.10(15) . . . . ?
Cl Ir C3 C4 146.57(13) . . . . ?
C17 Ir C3 C2 9.8(3) . . . . ?
N1 Ir C3 C2 174.30(12) . . . . ?
C5 Ir C3 C2 81.94(14) . . . . ?
C1 Ir C3 C2 38.43(13) . . . . ?
C4 Ir C3 C2 118.53(19) . . . . ?
Cl Ir C3 C2 -94.90(12) . . . . ?
C17 Ir C3 C8 128.4(3) . . . . ?
N1 Ir C3 C8 -67.1(2) . . . . ?
C5 Ir C3 C8 -159.5(2) . . . . ?
C2 Ir C3 C8 118.6(3) . . . . ?
C1 Ir C3 C8 157.0(2) . . . . ?
C4 Ir C3 C8 -122.9(3) . . . . ?
Cl Ir C3 C8 23.7(2) . . . . ?
C2 C3 C4 C5 -1.9(2) . . . . ?
C8 C3 C4 C5 178.5(2) . . . . ?
Ir C3 C4 C5 56.92(15) . . . . ?
C2 C3 C4 C9 176.0(2) . . . . ?
C8 C3 C4 C9 -3.6(4) . . . . ?
Ir C3 C4 C9 -125.2(2) . . . . ?
C2 C3 C4 Ir -58.84(14) . . . . ?
C8 C3 C4 Ir 121.6(2) . . . . ?
C17 Ir C4 C3 147.76(16) . . . . ?
N1 Ir C4 C3 -134.99(14) . . . . ?
C5 Ir C4 C3 120.7(2) . . . . ?
C2 Ir C4 C3 38.03(14) . . . . ?
C1 Ir C4 C3 81.32(15) . . . . ?
Cl Ir C4 C3 -42.01(16) . . . . ?
C17 Ir C4 C5 27.1(2) . . . . ?
N1 Ir C4 C5 104.31(14) . . . . ?
C2 Ir C4 C5 -82.67(15) . . . . ?
C1 Ir C4 C5 -39.38(14) . . . . ?
C3 Ir C4 C5 -120.7(2) . . . . ?
Cl Ir C4 C5 -162.70(11) . . . . ?
C17 Ir C4 C9 -90.0(3) . . . . ?
N1 Ir C4 C9 -12.7(2) . . . . ?
C5 Ir C4 C9 -117.1(3) . . . . ?
C2 Ir C4 C9 160.3(2) . . . . ?
C1 Ir C4 C9 -156.4(2) . . . . ?
C3 Ir C4 C9 122.2(3) . . . . ?
Cl Ir C4 C9 80.2(2) . . . . ?
C2 C1 C5 C4 -5.7(2) . . . . ?
C6 C1 C5 C4 172.0(2) . . . . ?
Ir C1 C5 C4 -65.87(15) . . . . ?
C2 C1 C5 C10 -176.8(2) . . . . ?
C6 C1 C5 C10 0.9(3) . . . . ?
Ir C1 C5 C10 123.1(2) . . . . ?
C2 C1 C5 Ir 60.17(14) . . . . ?
C6 C1 C5 Ir -122.2(2) . . . . ?
C3 C4 C5 C1 4.7(2) . . . . ?
C9 C4 C5 C1 -173.2(2) . . . . ?
Ir C4 C5 C1 64.11(14) . . . . ?
C3 C4 C5 C10 175.7(2) . . . . ?
C9 C4 C5 C10 -2.3(4) . . . . ?
Ir C4 C5 C10 -125.0(2) . . . . ?
C3 C4 C5 Ir -59.38(16) . . . . ?
C9 C4 C5 Ir 122.7(2) . . . . ?
C17 Ir C5 C1 80.80(14) . . . . ?
N1 Ir C5 C1 160.99(12) . . . . ?
C2 Ir C5 C1 -37.06(13) . . . . ?
C3 Ir C5 C1 -80.29(14) . . . . ?
C4 Ir C5 C1 -115.16(19) . . . . ?
Cl Ir C5 C1 -71.3(2) . . . . ?
C17 Ir C5 C4 -164.04(14) . . . . ?
N1 Ir C5 C4 -83.85(14) . . . . ?
C2 Ir C5 C4 78.11(14) . . . . ?
C1 Ir C5 C4 115.16(19) . . . . ?
C3 Ir C5 C4 34.87(13) . . . . ?
Cl Ir C5 C4 43.8(3) . . . . ?
C17 Ir C5 C10 -39.9(2) . . . . ?
N1 Ir C5 C10 40.3(2) . . . . ?
C2 Ir C5 C10 -157.8(2) . . . . ?
C1 Ir C5 C10 -120.7(3) . . . . ?
C3 Ir C5 C10 159.0(2) . . . . ?
C4 Ir C5 C10 124.1(3) . . . . ?
Cl Ir C5 C10 167.97(15) . . . . ?
C17 Ir N1 C11 -170.51(19) . . . . ?
C5 Ir N1 C11 83.40(18) . . . . ?
C2 Ir N1 C11 25.4(3) . . . . ?
C1 Ir N1 C11 102.46(19) . . . . ?
C3 Ir N1 C11 14.6(2) . . . . ?
C4 Ir N1 C11 44.58(18) . . . . ?
Cl Ir N1 C11 -80.42(17) . . . . ?
C17 Ir N1 C15 9.77(16) . . . . ?
C5 Ir N1 C15 -96.32(16) . . . . ?
C2 Ir N1 C15 -154.3(2) . . . . ?
C1 Ir N1 C15 -77.3(2) . . . . ?
C3 Ir N1 C15 -165.14(15) . . . . ?
C4 Ir N1 C15 -135.14(16) . . . . ?
Cl Ir N1 C15 99.85(15) . . . . ?
C15 N1 C11 C12 2.1(3) . . . . ?
Ir N1 C11 C12 -177.65(17) . . . . ?
N1 C11 C12 C13 -0.2(3) . . . . ?
C11 C12 C13 C14 -1.1(3) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C11 N1 C15 C14 -2.7(3) . . . . ?
Ir N1 C15 C14 177.08(16) . . . . ?
C11 N1 C15 C16 173.43(19) . . . . ?
Ir N1 C15 C16 -6.8(2) . . . . ?
C13 C14 C15 N1 1.4(3) . . . . ?
C13 C14 C15 C16 -173.9(2) . . . . ?
N1 C15 C16 N2 -172.1(2) . . . . ?
C14 C15 C16 N2 3.6(4) . . . . ?
N1 C15 C16 C17 -2.3(3) . . . . ?
C14 C15 C16 C17 173.5(2) . . . . ?
N2 C16 C17 N4 1.5(2) . . . . ?
C15 C16 C17 N4 -170.93(19) . . . . ?
N2 C16 C17 Ir -176.85(14) . . . . ?
C15 C16 C17 Ir 10.8(3) . . . . ?
N1 Ir C17 N4 172.1(3) . . . . ?
C5 Ir C17 N4 -86.3(3) . . . . ?
C2 Ir C17 N4 -14.1(3) . . . . ?
C1 Ir C17 N4 -47.3(3) . . . . ?
C3 Ir C17 N4 -21.4(4) . . . . ?
C4 Ir C17 N4 -103.8(3) . . . . ?
Cl Ir C17 N4 84.2(3) . . . . ?
N1 Ir C17 C16 -10.53(16) . . . . ?
C5 Ir C17 C16 91.10(18) . . . . ?
C2 Ir C17 C16 163.27(15) . . . . ?
C1 Ir C17 C16 130.07(17) . . . . ?
C3 Ir C17 C16 156.0(2) . . . . ?
C4 Ir C17 C16 73.6(2) . . . . ?
Cl Ir C17 C16 -98.37(16) . . . . ?
C17 C16 N2 N3 -0.8(3) . . . . ?
C15 C16 N2 N3 169.8(2) . . . . ?
C17 C16 N2 C18 178.9(2) . . . . ?
C15 C16 N2 C18 -10.5(4) . . . . ?
C16 N2 N3 N4 -0.3(2) . . . . ?
C18 N2 N3 N4 180.00(19) . . . . ?
N2 N3 N4 C17 1.3(3) . . . . ?
N2 N3 N4 C19 -173.4(2) . . . . ?
C16 C17 N4 N3 -1.7(2) . . . . ?
Ir C17 N4 N3 175.88(19) . . . . ?
C16 C17 N4 C19 172.3(2) . . . . ?
Ir C17 N4 C19 -10.1(4) . . . . ?
O2 S C20 F2 178.59(18) . . . . ?
O1 S C20 F2 59.0(2) . . . . ?
O3 S C20 F2 -60.7(2) . . . . ?
O2 S C20 F3 -61.2(2) . . . . ?
O1 S C20 F3 179.19(18) . . . . ?
O3 S C20 F3 59.5(2) . . . . ?
O2 S C20 F1 57.9(2) . . . . ?
O1 S C20 F1 -61.7(2) . . . . ?
O3 S C20 F1 178.57(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        76.83
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.074
_database_code_depnum_ccdc_archive 'CCDC 850692'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_alb46(5)
#TrackingRef 'alb25pub.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2 (C24 H27 Cl Ir N4), C4 H10 O, 2 (F6 P)'
_chemical_formula_sum            'C52 H64 Cl2 F12 Ir2 N8 O P2'
_chemical_formula_weight         1562.35
_chemical_absolute_configuration ad

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   8.6499(1)
_cell_length_b                   30.9257(3)
_cell_length_c                   11.9013(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.343(1)
_cell_angle_gamma                90.00
_cell_volume                     3169.81(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23730
_cell_measurement_theta_min      3.4137
_cell_measurement_theta_max      32.8189

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.1762
_exptl_crystal_size_mid          0.1408
_exptl_crystal_size_min          0.0727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1532
_exptl_absorpt_coefficient_mu    4.405
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
DFIX restraints were used to restrain the ether molecule into its
ideal shape. DELU and ISOR were applied to all non-hydrogen atoms
of the ether molecule.
We are aware of a large void in this structure. No significant
electron density is located within it.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41286
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         32.89
_reflns_number_total             21125
_reflns_number_gt                18576
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0474P)²+0.0000P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.478(5)
_refine_ls_number_reflns         21125
_refine_ls_number_parameters     725
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.006
_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 0.67709(2) 0.332811(5) 0.316966(16) 0.01589(4) Uani 1 1 d . . .
Cl1 Cl 0.59810(15) 0.35082(4) 0.50029(11) 0.0198(2) Uani 1 1 d . . .
C1 C 0.7001(10) 0.2632(2) 0.2860(7) 0.0359(17) Uani 1 1 d . . .
C2 C 0.5506(9) 0.27005(19) 0.3083(6) 0.0310(14) Uani 1 1 d . . .
C3 C 0.4857(8) 0.2993(2) 0.2279(5) 0.0273(13) Uani 1 1 d . . .
C4 C 0.5998(6) 0.30915(17) 0.1496(5) 0.0188(11) Uani 1 1 d . . .
C5 C 0.7348(7) 0.28801(18) 0.1886(6) 0.0256(13) Uani 1 1 d . . .
C6 C 0.8162(14) 0.2307(2) 0.3545(9) 0.069(3) Uani 1 1 d . . .
H6A H 0.8224 0.2379 0.4350 0.104 Uiso 1 1 calc R . .
H6B H 0.9194 0.2332 0.3275 0.104 Uiso 1 1 calc R . .
H6C H 0.7782 0.2010 0.3432 0.104 Uiso 1 1 calc R . .
C7 C 0.4632(11) 0.2508(2) 0.3993(7) 0.050(2) Uani 1 1 d . . .
H7A H 0.3758 0.2696 0.4130 0.076 Uiso 1 1 calc R . .
H7B H 0.5328 0.2481 0.4688 0.076 Uiso 1 1 calc R . .
H7C H 0.4242 0.2222 0.3756 0.076 Uiso 1 1 calc R . .
C8 C 0.3109(7) 0.3119(3) 0.2073(6) 0.0342(16) Uani 1 1 d . . .
H8A H 0.2536 0.2885 0.1663 0.051 Uiso 1 1 calc R . .
H8B H 0.3006 0.3385 0.1627 0.051 Uiso 1 1 calc R . .
H8C H 0.2687 0.3164 0.2800 0.051 Uiso 1 1 calc R . .
C9 C 0.5809(7) 0.3365(2) 0.0463(5) 0.0283(12) Uani 1 1 d . . .
H9A H 0.6813 0.3491 0.0324 0.043 Uiso 1 1 calc R . .
H9B H 0.5064 0.3597 0.0568 0.043 Uiso 1 1 calc R . .
H9C H 0.5424 0.3187 -0.0185 0.043 Uiso 1 1 calc R . .
C10 C 0.8863(8) 0.2875(2) 0.1351(7) 0.0437(19) Uani 1 1 d . . .
H10A H 0.8893 0.2623 0.0857 0.066 Uiso 1 1 calc R . .
H10B H 0.9729 0.2861 0.1942 0.066 Uiso 1 1 calc R . .
H10C H 0.8950 0.3139 0.0907 0.066 Uiso 1 1 calc R . .
N1 N 0.9045(5) 0.35150(14) 0.3814(4) 0.0158(9) Uani 1 1 d . . .
C11 C 1.0096(6) 0.3280(2) 0.4421(5) 0.0221(11) Uani 1 1 d . . .
H11 H 0.9808 0.2999 0.4651 0.027 Uiso 1 1 calc R . .
C12 C 1.1593(6) 0.34209(17) 0.4737(5) 0.0213(12) Uani 1 1 d . . .
H12 H 1.2312 0.3235 0.5152 0.026 Uiso 1 1 calc R . .
C13 C 1.2036(7) 0.3829(2) 0.4449(5) 0.0264(13) Uani 1 1 d . . .
H13 H 1.3068 0.3926 0.4645 0.032 Uiso 1 1 calc R . .
C14 C 1.0954(6) 0.40963(18) 0.3868(5) 0.0187(11) Uani 1 1 d . . .
H14 H 1.1203 0.4385 0.3680 0.022 Uiso 1 1 calc R . .
C15 C 0.9467(6) 0.39220(16) 0.3570(4) 0.0150(10) Uani 1 1 d . . .
N2 N 0.8233(5) 0.41588(14) 0.3013(4) 0.0137(8) Uani 1 1 d . . .
C16 C 0.6791(6) 0.39692(18) 0.2818(5) 0.0167(10) Uani 1 1 d . . .
C17 C 0.5868(6) 0.43178(16) 0.2433(4) 0.0155(10) Uani 1 1 d . . .
C18 C 0.4175(6) 0.43424(18) 0.2043(5) 0.0214(11) Uani 1 1 d . . .
H18A H 0.3661 0.4542 0.2528 0.032 Uiso 1 1 calc R . .
H18B H 0.3709 0.4055 0.2083 0.032 Uiso 1 1 calc R . .
H18C H 0.4045 0.4446 0.1262 0.032 Uiso 1 1 calc R . .
N3 N 0.8323(5) 0.45765(14) 0.2786(4) 0.0148(9) Uani 1 1 d . . .
N4 N 0.6864(5) 0.46683(13) 0.2413(4) 0.0160(9) Uani 1 1 d . . .
C19 C 0.6541(6) 0.5104(2) 0.2025(4) 0.0189(10) Uani 1 1 d . . .
C20 C 0.7408(7) 0.52711(17) 0.1205(5) 0.0217(11) Uani 1 1 d . . .
H20 H 0.8192 0.5104 0.0901 0.026 Uiso 1 1 calc R . .
C21 C 0.7087(8) 0.5697(2) 0.0839(6) 0.0295(14) Uani 1 1 d . . .
H21 H 0.7637 0.5818 0.0259 0.035 Uiso 1 1 calc R . .
C22 C 0.5988(8) 0.5941(2) 0.1312(6) 0.0343(15) Uani 1 1 d . . .
H22 H 0.5792 0.6229 0.1062 0.041 Uiso 1 1 calc R . .
C23 C 0.5156(9) 0.5768(2) 0.2157(6) 0.0342(16) Uani 1 1 d . . .
H23 H 0.4398 0.5938 0.2479 0.041 Uiso 1 1 calc R . .
C24 C 0.5438(7) 0.53459(19) 0.2526(5) 0.0253(13) Uani 1 1 d . . .
H24 H 0.4889 0.5226 0.3108 0.030 Uiso 1 1 calc R . .
Ir2 Ir 0.27907(2) 0.507103(5) 0.679752(15) 0.01510(4) Uani 1 1 d . . .
Cl2 Cl 0.36347(15) 0.48993(4) 0.49730(11) 0.0198(2) Uani 1 1 d . . .
C25 C 0.3647(6) 0.52894(17) 0.8472(5) 0.0179(10) Uani 1 1 d . . .
C26 C 0.4725(6) 0.54159(18) 0.7680(5) 0.0183(11) Uani 1 1 d . . .
C27 C 0.3902(9) 0.5722(2) 0.6883(6) 0.0350(17) Uani 1 1 d . . .
C28 C 0.2358(8) 0.57764(19) 0.7147(6) 0.0277(14) Uani 1 1 d . . .
C29 C 0.2145(7) 0.54934(18) 0.8103(5) 0.0207(11) Uani 1 1 d . . .
C30 C 0.3950(6) 0.5011(2) 0.9497(5) 0.0245(12) Uani 1 1 d . . .
H30A H 0.4885 0.4837 0.9431 0.037 Uiso 1 1 calc R . .
H30B H 0.3062 0.4819 0.9561 0.037 Uiso 1 1 calc R . .
H30C H 0.4102 0.5194 1.0170 0.037 Uiso 1 1 calc R . .
C31 C 0.6419(8) 0.5324(2) 0.7782(6) 0.0341(16) Uani 1 1 d . . .
H31A H 0.6979 0.5562 0.8182 0.051 Uiso 1 1 calc R . .
H31B H 0.6774 0.5294 0.7027 0.051 Uiso 1 1 calc R . .
H31C H 0.6623 0.5054 0.8204 0.051 Uiso 1 1 calc R . .
C32 C 0.4620(9) 0.5942(2) 0.5948(6) 0.0399(17) Uani 1 1 d . . .
H32A H 0.3804 0.6069 0.5423 0.060 Uiso 1 1 calc R . .
H32B H 0.5213 0.5732 0.5547 0.060 Uiso 1 1 calc R . .
H32C H 0.5317 0.6171 0.6259 0.060 Uiso 1 1 calc R . .
C33 C 0.1143(10) 0.6066(2) 0.6693(7) 0.0422(18) Uani 1 1 d . . .
H33A H 0.1251 0.6345 0.7084 0.063 Uiso 1 1 calc R . .
H33B H 0.0128 0.5940 0.6802 0.063 Uiso 1 1 calc R . .
H33C H 0.1227 0.6109 0.5885 0.063 Uiso 1 1 calc R . .
C34 C 0.0720(8) 0.5465(2) 0.8742(6) 0.0339(15) Uani 1 1 d . . .
H34A H 0.0717 0.5707 0.9274 0.051 Uiso 1 1 calc R . .
H34B H 0.0732 0.5192 0.9157 0.051 Uiso 1 1 calc R . .
H34C H -0.0213 0.5479 0.8209 0.051 Uiso 1 1 calc R . .
N5 N 0.0545(5) 0.48704(15) 0.6127(4) 0.0165(9) Uani 1 1 d . . .
C35 C -0.0511(6) 0.5125(2) 0.5514(5) 0.0193(11) Uani 1 1 d . . .
H35 H -0.0224 0.5408 0.5308 0.023 Uiso 1 1 calc R . .
C36 C -0.2026(6) 0.49719(18) 0.5181(5) 0.0231(13) Uani 1 1 d . . .
H36 H -0.2750 0.5147 0.4739 0.028 Uiso 1 1 calc R . .
C37 C -0.2436(6) 0.45569(19) 0.5515(5) 0.0215(11) Uani 1 1 d . . .
H37 H -0.3460 0.4453 0.5326 0.026 Uiso 1 1 calc R . .
C38 C -0.1350(6) 0.42965(18) 0.6123(5) 0.0198(11) Uani 1 1 d . . .
H38 H -0.1611 0.4012 0.6342 0.024 Uiso 1 1 calc R . .
C39 C 0.0100(6) 0.44588(18) 0.6398(5) 0.0169(10) Uani 1 1 d . . .
N6 N 0.1348(5) 0.42395(14) 0.6942(4) 0.0139(8) Uani 1 1 d . . .
C40 C 0.2783(6) 0.44264(19) 0.7157(5) 0.0156(10) Uani 1 1 d . . .
C41 C 0.3694(6) 0.40825(17) 0.7545(5) 0.0175(10) Uani 1 1 d . . .
C42 C 0.5381(6) 0.40652(18) 0.7928(5) 0.0207(11) Uani 1 1 d . . .
H42A H 0.5519 0.4055 0.8754 0.031 Uiso 1 1 calc R . .
H42B H 0.5895 0.4323 0.7662 0.031 Uiso 1 1 calc R . .
H42C H 0.5838 0.3806 0.7620 0.031 Uiso 1 1 calc R . .
N7 N 0.1262(5) 0.38263(14) 0.7167(4) 0.0158(9) Uani 1 1 d . . .
N8 N 0.2724(5) 0.37320(15) 0.7543(4) 0.0169(9) Uani 1 1 d . . .
C43 C 0.3070(6) 0.3292(2) 0.7895(4) 0.0200(10) Uani 1 1 d . . .
C44 C 0.4217(7) 0.30637(19) 0.7416(5) 0.0255(13) Uani 1 1 d . . .
H44 H 0.4814 0.3193 0.6875 0.031 Uiso 1 1 calc R . .
C45 C 0.4458(9) 0.2637(2) 0.7761(6) 0.0368(17) Uani 1 1 d . . .
H45 H 0.5202 0.2466 0.7423 0.044 Uiso 1 1 calc R . .
C46 C 0.3649(9) 0.2460(2) 0.8572(6) 0.0365(16) Uani 1 1 d . . .
H46 H 0.3866 0.2172 0.8813 0.044 Uiso 1 1 calc R . .
C47 C 0.2534(9) 0.26890(19) 0.9045(6) 0.0343(16) Uani 1 1 d . . .
H47 H 0.1970 0.2557 0.9602 0.041 Uiso 1 1 calc R . .
C48 C 0.2220(8) 0.3106(2) 0.8727(6) 0.0292(14) Uani 1 1 d . . .
H48 H 0.1446 0.3267 0.9059 0.035 Uiso 1 1 calc R . .
P1 P 0.98113(18) 0.41845(6) 0.99921(15) 0.0201(2) Uani 1 1 d . . .
F1 F 0.8070(4) 0.42754(12) 1.0344(3) 0.0284(8) Uani 1 1 d . . .
F2 F 1.1534(4) 0.40903(12) 0.9636(3) 0.0291(8) Uani 1 1 d . . .
F3 F 0.9430(4) 0.44615(12) 0.8864(3) 0.0307(8) Uani 1 1 d . . .
F4 F 1.0430(4) 0.46172(11) 1.0635(3) 0.0287(8) Uani 1 1 d . . .
F5 F 1.0200(4) 0.39087(13) 1.1130(3) 0.0328(9) Uani 1 1 d . . .
F6 F 0.9183(4) 0.37558(11) 0.9330(3) 0.0297(8) Uani 1 1 d . . .
P2 P 0.2535(2) 0.16937(6) 0.14391(14) 0.0339(4) Uani 1 1 d . . .
F7 F 0.2401(5) 0.17060(16) 0.0091(3) 0.0432(10) Uani 1 1 d . . .
F8 F 0.2684(7) 0.1678(2) 0.2779(3) 0.0734(16) Uani 1 1 d . . .
F9 F 0.3936(6) 0.13461(15) 0.1397(5) 0.0550(13) Uani 1 1 d . . .
F10 F 0.3779(6) 0.20768(14) 0.1462(5) 0.0593(14) Uani 1 1 d . . .
F11 F 0.1226(7) 0.20447(18) 0.1458(6) 0.0747(18) Uani 1 1 d . . .
F12 F 0.1345(6) 0.13049(15) 0.1383(4) 0.0531(13) Uani 1 1 d . . .
C49 C 1.1056(13) 0.5539(4) 0.2862(10) 0.105(3) Uani 1 1 d DU . .
H49A H 1.1674 0.5470 0.2236 0.157 Uiso 1 1 calc R . .
H49B H 1.0147 0.5349 0.2831 0.157 Uiso 1 1 calc R . .
H49C H 1.1689 0.5497 0.3580 0.157 Uiso 1 1 calc R . .
C50 C 1.059(3) 0.5953(6) 0.2778(17) 0.229(11) Uani 1 1 d DU . .
H50A H 0.9957 0.5998 0.2050 0.275 Uiso 1 1 calc R . .
H50B H 1.1501 0.6146 0.2802 0.275 Uiso 1 1 calc R . .
O O 0.9606(15) 0.6063(4) 0.3768(12) 0.169(5) Uani 1 1 d DU . .
C51 C 0.897(3) 0.6473(5) 0.367(2) 0.223(12) Uani 1 1 d DU . .
H51A H 0.8500 0.6505 0.2879 0.268 Uiso 1 1 calc R . .
H51B H 0.9839 0.6683 0.3766 0.268 Uiso 1 1 calc R . .
C52 C 0.785(3) 0.6603(11) 0.4383(17) 0.33(2) Uani 1 1 d DU . .
H52A H 0.7667 0.6915 0.4304 0.499 Uiso 1 1 calc R . .
H52B H 0.8220 0.6537 0.5167 0.499 Uiso 1 1 calc R . .
H52C H 0.6874 0.6447 0.4178 0.499 Uiso 1 1 calc R . .


_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 C16 2.027(6) . ?
Ir1 N1 2.124(5) . ?
Ir1 C3 2.148(6) . ?
Ir1 C5 2.155(6) . ?
Ir1 C4 2.168(6) . ?
Ir1 C1 2.197(7) . ?
Ir1 C2 2.226(6) . ?
Ir1 Cl1 2.4115(13) . ?
C1 C2 1.362(11) . ?
C1 C5 1.444(10) . ?
C1 C6 1.590(11) . ?
C2 C3 1.396(10) . ?
C2 C7 1.500(10) . ?
C3 C4 1.451(8) . ?
C3 C8 1.558(9) . ?
C4 C5 1.380(8) . ?
C4 C9 1.489(8) . ?
C5 C10 1.510(9) . ?
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 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N1 C11 1.325(7) . ?
N1 C15 1.350(7) . ?
C11 C12 1.385(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(7) . ?
C14 H14 0.9500 . ?
C15 N2 1.408(7) . ?
N2 N3 1.324(6) . ?
N2 C16 1.378(7) . ?
C16 C17 1.393(8) . ?
C17 N4 1.386(6) . ?
C17 C18 1.497(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N3 N4 1.329(6) . ?
N4 C19 1.442(7) . ?
C19 C20 1.385(7) . ?
C19 C24 1.391(8) . ?
C20 C21 1.407(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
Ir2 C40 2.039(6) . ?
Ir2 N5 2.123(4) . ?
Ir2 C29 2.143(5) . ?
Ir2 C25 2.168(5) . ?
Ir2 C26 2.171(5) . ?
Ir2 C27 2.228(6) . ?
Ir2 C28 2.259(6) . ?
Ir2 Cl2 2.4135(13) . ?
C25 C26 1.440(7) . ?
C25 C29 1.474(8) . ?
C25 C30 1.496(8) . ?
C26 C27 1.475(10) . ?
C26 C31 1.487(9) . ?
C27 C28 1.410(11) . ?
C27 C32 1.489(9) . ?
C28 C33 1.447(10) . ?
C28 C29 1.460(9) . ?
C29 C34 1.510(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N5 C35 1.363(7) . ?
N5 C39 1.377(7) . ?
C35 C36 1.415(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.399(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.362(8) . ?
C38 H38 0.9500 . ?
C39 N6 1.384(7) . ?
N6 N7 1.309(6) . ?
N6 C40 1.372(7) . ?
C40 C41 1.377(8) . ?
C41 N8 1.371(7) . ?
C41 C42 1.488(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N7 N8 1.335(6) . ?
N8 C43 1.447(7) . ?
C43 C44 1.383(8) . ?
C43 C48 1.410(8) . ?
C44 C45 1.393(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.359(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.360(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.364(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
P1 F3 1.601(4) . ?
P1 F4 1.608(4) . ?
P1 F5 1.609(4) . ?
P1 F6 1.611(4) . ?
P1 F2 1.613(4) . ?
P1 F1 1.625(3) . ?
P2 F11 1.571(5) . ?
P2 F12 1.580(5) . ?
P2 F8 1.588(4) . ?
P2 F7 1.598(4) . ?
P2 F10 1.599(5) . ?
P2 F9 1.624(5) . ?
C49 C50 1.342(14) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 O 1.552(15) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
O C51 1.384(13) . ?
C51 C52 1.411(15) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

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
C16 Ir1 N1 77.5(2) . . ?
C16 Ir1 C3 113.0(2) . . ?
N1 Ir1 C3 162.8(2) . . ?
C16 Ir1 C5 118.4(2) . . ?
N1 Ir1 C5 99.4(2) . . ?
C3 Ir1 C5 63.8(2) . . ?
C16 Ir1 C4 98.5(2) . . ?
N1 Ir1 C4 128.28(18) . . ?
C3 Ir1 C4 39.3(2) . . ?
C5 Ir1 C4 37.2(2) . . ?
C16 Ir1 C1 157.1(2) . . ?
N1 Ir1 C1 103.4(2) . . ?
C3 Ir1 C1 61.4(3) . . ?
C5 Ir1 C1 38.8(3) . . ?
C4 Ir1 C1 62.6(3) . . ?
C16 Ir1 C2 149.0(3) . . ?
N1 Ir1 C2 133.5(2) . . ?
C3 Ir1 C2 37.2(3) . . ?
C5 Ir1 C2 63.4(2) . . ?
C4 Ir1 C2 63.6(2) . . ?
C1 Ir1 C2 35.9(3) . . ?
C16 Ir1 Cl1 88.26(17) . . ?
N1 Ir1 Cl1 86.63(13) . . ?
C3 Ir1 Cl1 106.73(16) . . ?
C5 Ir1 Cl1 153.33(17) . . ?
C4 Ir1 Cl1 145.09(14) . . ?
C1 Ir1 Cl1 114.6(2) . . ?
C2 Ir1 Cl1 93.66(18) . . ?
C2 C1 C5 110.2(6) . . ?
C2 C1 C6 124.4(8) . . ?
C5 C1 C6 125.4(8) . . ?
C2 C1 Ir1 73.2(4) . . ?
C5 C1 Ir1 69.1(3) . . ?
C6 C1 Ir1 126.6(5) . . ?
C1 C2 C3 107.2(6) . . ?
C1 C2 C7 129.1(7) . . ?
C3 C2 C7 123.7(7) . . ?
C1 C2 Ir1 70.9(4) . . ?
C3 C2 Ir1 68.4(3) . . ?
C7 C2 Ir1 126.2(5) . . ?
C2 C3 C4 108.8(6) . . ?
C2 C3 C8 126.3(6) . . ?
C4 C3 C8 123.7(6) . . ?
C2 C3 Ir1 74.5(4) . . ?
C4 C3 Ir1 71.1(3) . . ?
C8 C3 Ir1 130.5(4) . . ?
C5 C4 C3 106.8(6) . . ?
C5 C4 C9 124.9(5) . . ?
C3 C4 C9 128.3(5) . . ?
C5 C4 Ir1 70.9(3) . . ?
C3 C4 Ir1 69.6(3) . . ?
C9 C4 Ir1 124.6(4) . . ?
C4 C5 C1 106.8(6) . . ?
C4 C5 C10 127.1(7) . . ?
C1 C5 C10 125.9(7) . . ?
C4 C5 Ir1 71.9(3) . . ?
C1 C5 Ir1 72.2(4) . . ?
C10 C5 Ir1 124.9(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 N1 C15 116.4(5) . . ?
C11 N1 Ir1 127.8(4) . . ?
C15 N1 Ir1 115.9(4) . . ?
N1 C11 C12 123.4(6) . . ?
N1 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 118.8(6) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 117.1(5) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 H14 121.4 . . ?
N1 C15 N2 112.2(4) . . ?
N1 C15 C14 124.1(5) . . ?
N2 C15 C14 123.6(5) . . ?
N3 N2 C16 116.8(4) . . ?
N3 N2 C15 123.2(4) . . ?
C16 N2 C15 119.5(4) . . ?
N2 C16 C17 102.0(5) . . ?
N2 C16 Ir1 114.0(4) . . ?
C17 C16 Ir1 144.0(4) . . ?
N4 C17 C16 105.8(5) . . ?
N4 C17 C18 123.2(5) . . ?
C16 C17 C18 131.0(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 N3 N4 101.8(4) . . ?
N3 N4 C17 113.6(4) . . ?
N3 N4 C19 117.1(4) . . ?
C17 N4 C19 129.3(5) . . ?
C20 C19 C24 122.6(6) . . ?
C20 C19 N4 118.3(5) . . ?
C24 C19 N4 119.0(5) . . ?
C19 C20 C21 117.6(5) . . ?
C19 C20 H20 121.2 . . ?
C21 C20 H20 121.2 . . ?
C22 C21 C20 120.7(6) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.5(6) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.1(6) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 118.4(6) . . ?
C23 C24 H24 120.8 . . ?
C19 C24 H24 120.8 . . ?
C40 Ir2 N5 76.8(2) . . ?
C40 Ir2 C29 115.9(2) . . ?
N5 Ir2 C29 99.2(2) . . ?
C40 Ir2 C25 96.8(2) . . ?
N5 Ir2 C25 131.21(18) . . ?
C29 Ir2 C25 40.0(2) . . ?
C40 Ir2 C26 113.3(2) . . ?
N5 Ir2 C26 164.25(18) . . ?
C29 Ir2 C26 65.8(2) . . ?
C25 Ir2 C26 38.8(2) . . ?
C40 Ir2 C27 152.0(3) . . ?
N5 Ir2 C27 131.0(3) . . ?
C29 Ir2 C27 63.7(2) . . ?
C25 Ir2 C27 64.4(2) . . ?
C26 Ir2 C27 39.2(3) . . ?
C40 Ir2 C28 154.4(2) . . ?
N5 Ir2 C28 101.0(2) . . ?
C29 Ir2 C28 38.6(2) . . ?
C25 Ir2 C28 65.0(2) . . ?
C26 Ir2 C28 64.5(2) . . ?
C27 Ir2 C28 36.6(3) . . ?
C40 Ir2 Cl2 88.91(16) . . ?
N5 Ir2 Cl2 86.59(12) . . ?
C29 Ir2 Cl2 155.14(16) . . ?
C25 Ir2 Cl2 142.12(15) . . ?
C26 Ir2 Cl2 105.04(14) . . ?
C27 Ir2 Cl2 94.26(17) . . ?
C28 Ir2 Cl2 116.59(19) . . ?
C26 C25 C29 107.2(5) . . ?
C26 C25 C30 127.9(5) . . ?
C29 C25 C30 124.9(5) . . ?
C26 C25 Ir2 70.7(3) . . ?
C29 C25 Ir2 69.1(3) . . ?
C30 C25 Ir2 126.1(4) . . ?
C25 C26 C27 107.0(5) . . ?
C25 C26 C31 126.0(6) . . ?
C27 C26 C31 126.0(5) . . ?
C25 C26 Ir2 70.5(3) . . ?
C27 C26 Ir2 72.5(3) . . ?
C31 C26 Ir2 130.9(4) . . ?
C28 C27 C26 110.1(5) . . ?
C28 C27 C32 125.6(7) . . ?
C26 C27 C32 124.4(7) . . ?
C28 C27 Ir2 72.9(3) . . ?
C26 C27 Ir2 68.3(3) . . ?
C32 C27 Ir2 126.0(5) . . ?
C27 C28 C33 131.4(7) . . ?
C27 C28 C29 107.0(6) . . ?
C33 C28 C29 121.5(6) . . ?
C27 C28 Ir2 70.5(3) . . ?
C33 C28 Ir2 131.0(5) . . ?
C29 C28 Ir2 66.4(3) . . ?
C28 C29 C25 108.5(5) . . ?
C28 C29 C34 126.5(6) . . ?
C25 C29 C34 124.3(6) . . ?
C28 C29 Ir2 75.0(3) . . ?
C25 C29 Ir2 70.9(3) . . ?
C34 C29 Ir2 127.6(4) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 N5 C39 118.0(5) . . ?
C35 N5 Ir2 125.2(4) . . ?
C39 N5 Ir2 116.6(4) . . ?
N5 C35 C36 120.9(5) . . ?
N5 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C37 C36 C35 118.6(5) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C38 C37 C36 120.2(5) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 118.3(5) . . ?
C39 C38 H38 120.9 . . ?
C37 C38 H38 120.9 . . ?
C38 C39 N5 123.8(5) . . ?
C38 C39 N6 126.3(5) . . ?
N5 C39 N6 109.9(4) . . ?
N7 N6 C40 116.2(5) . . ?
N7 N6 C39 121.1(4) . . ?
C40 N6 C39 122.3(5) . . ?
N6 C40 C41 102.5(5) . . ?
N6 C40 Ir2 113.2(4) . . ?
C41 C40 Ir2 144.3(4) . . ?
N8 C41 C40 106.2(5) . . ?
N8 C41 C42 123.7(5) . . ?
C40 C41 C42 130.1(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 N7 N8 102.2(4) . . ?
N7 N8 C41 112.9(4) . . ?
N7 N8 C43 117.8(4) . . ?
C41 N8 C43 129.3(5) . . ?
C44 C43 C48 121.5(5) . . ?
C44 C43 N8 119.8(5) . . ?
C48 C43 N8 118.7(5) . . ?
C43 C44 C45 117.1(5) . . ?
C43 C44 H44 121.5 . . ?
C45 C44 H44 121.5 . . ?
C46 C45 C44 121.2(6) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 121.1(6) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C46 C47 C48 120.5(6) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 118.5(6) . . ?
C47 C48 H48 120.8 . . ?
C43 C48 H48 120.8 . . ?
F3 P1 F4 89.3(2) . . ?
F3 P1 F5 179.6(3) . . ?
F4 P1 F5 90.4(2) . . ?
F3 P1 F6 89.8(2) . . ?
F4 P1 F6 179.1(3) . . ?
F5 P1 F6 90.6(2) . . ?
F3 P1 F2 90.0(2) . . ?
F4 P1 F2 90.0(2) . . ?
F5 P1 F2 90.0(2) . . ?
F6 P1 F2 90.04(19) . . ?
F3 P1 F1 90.0(2) . . ?
F4 P1 F1 90.51(19) . . ?
F5 P1 F1 90.1(2) . . ?
F6 P1 F1 89.41(19) . . ?
F2 P1 F1 179.4(3) . . ?
F11 P2 F12 93.4(3) . . ?
F11 P2 F8 89.8(3) . . ?
F12 P2 F8 90.7(3) . . ?
F11 P2 F7 90.7(3) . . ?
F12 P2 F7 89.4(3) . . ?
F8 P2 F7 179.4(4) . . ?
F11 P2 F10 88.4(3) . . ?
F12 P2 F10 177.7(3) . . ?
F8 P2 F10 90.8(3) . . ?
F7 P2 F10 89.2(3) . . ?
F11 P2 F9 177.6(3) . . ?
F12 P2 F9 88.9(3) . . ?
F8 P2 F9 91.2(3) . . ?
F7 P2 F9 88.3(3) . . ?
F10 P2 F9 89.3(3) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C49 C50 O 109.6(15) . . ?
C49 C50 H50A 109.8 . . ?
O C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
O C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
C51 O C50 112.0(11) . . ?
O C51 C52 119.8(16) . . ?
O C51 H51A 107.4 . . ?
C52 C51 H51A 107.4 . . ?
O C51 H51B 107.4 . . ?
C52 C51 H51B 107.4 . . ?
H51A C51 H51B 106.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 Ir1 C1 C2 -119.0(7) . . . . ?
N1 Ir1 C1 C2 151.6(4) . . . . ?
C3 Ir1 C1 C2 -37.3(4) . . . . ?
C5 Ir1 C1 C2 -120.1(6) . . . . ?
C4 Ir1 C1 C2 -82.0(5) . . . . ?
Cl1 Ir1 C1 C2 59.1(5) . . . . ?
C16 Ir1 C1 C5 1.1(9) . . . . ?
N1 Ir1 C1 C5 -88.3(4) . . . . ?
C3 Ir1 C1 C5 82.8(4) . . . . ?
C4 Ir1 C1 C5 38.1(4) . . . . ?
C2 Ir1 C1 C5 120.1(6) . . . . ?
Cl1 Ir1 C1 C5 179.2(3) . . . . ?
C16 Ir1 C1 C6 120.3(9) . . . . ?
N1 Ir1 C1 C6 30.9(9) . . . . ?
C3 Ir1 C1 C6 -158.0(9) . . . . ?
C5 Ir1 C1 C6 119.2(10) . . . . ?
C4 Ir1 C1 C6 157.3(9) . . . . ?
C2 Ir1 C1 C6 -120.7(10) . . . . ?
Cl1 Ir1 C1 C6 -61.6(9) . . . . ?
C5 C1 C2 C3 -0.5(8) . . . . ?
C6 C1 C2 C3 -177.8(7) . . . . ?
Ir1 C1 C2 C3 59.0(4) . . . . ?
C5 C1 C2 C7 179.0(6) . . . . ?
C6 C1 C2 C7 1.6(12) . . . . ?
Ir1 C1 C2 C7 -121.6(7) . . . . ?
C5 C1 C2 Ir1 -59.4(5) . . . . ?
C6 C1 C2 Ir1 123.2(7) . . . . ?
C16 Ir1 C2 C1 138.7(5) . . . . ?
N1 Ir1 C2 C1 -39.7(6) . . . . ?
C3 Ir1 C2 C1 118.3(6) . . . . ?
C5 Ir1 C2 C1 37.3(5) . . . . ?
C4 Ir1 C2 C1 79.1(5) . . . . ?
Cl1 Ir1 C2 C1 -128.6(5) . . . . ?
C16 Ir1 C2 C3 20.4(7) . . . . ?
N1 Ir1 C2 C3 -158.0(3) . . . . ?
C5 Ir1 C2 C3 -81.0(4) . . . . ?
C4 Ir1 C2 C3 -39.2(4) . . . . ?
C1 Ir1 C2 C3 -118.3(6) . . . . ?
Cl1 Ir1 C2 C3 113.1(4) . . . . ?
C16 Ir1 C2 C7 -96.3(8) . . . . ?
N1 Ir1 C2 C7 85.3(7) . . . . ?
C3 Ir1 C2 C7 -116.7(9) . . . . ?
C5 Ir1 C2 C7 162.3(8) . . . . ?
C4 Ir1 C2 C7 -155.9(8) . . . . ?
C1 Ir1 C2 C7 125.0(9) . . . . ?
Cl1 Ir1 C2 C7 -3.6(7) . . . . ?
C1 C2 C3 C4 2.7(7) . . . . ?
C7 C2 C3 C4 -176.7(6) . . . . ?
Ir1 C2 C3 C4 63.3(4) . . . . ?
C1 C2 C3 C8 170.2(6) . . . . ?
C7 C2 C3 C8 -9.2(10) . . . . ?
Ir1 C2 C3 C8 -129.2(6) . . . . ?
C1 C2 C3 Ir1 -60.6(5) . . . . ?
C7 C2 C3 Ir1 120.0(6) . . . . ?
C16 Ir1 C3 C2 -168.7(4) . . . . ?
N1 Ir1 C3 C2 66.2(8) . . . . ?
C5 Ir1 C3 C2 79.8(4) . . . . ?
C4 Ir1 C3 C2 116.7(5) . . . . ?
C1 Ir1 C3 C2 36.0(4) . . . . ?
Cl1 Ir1 C3 C2 -73.4(4) . . . . ?
C16 Ir1 C3 C4 74.6(4) . . . . ?
N1 Ir1 C3 C4 -50.4(9) . . . . ?
C5 Ir1 C3 C4 -36.9(3) . . . . ?
C1 Ir1 C3 C4 -80.7(4) . . . . ?
C2 Ir1 C3 C4 -116.7(5) . . . . ?
Cl1 Ir1 C3 C4 170.0(3) . . . . ?
C16 Ir1 C3 C8 -44.0(6) . . . . ?
N1 Ir1 C3 C8 -169.0(6) . . . . ?
C5 Ir1 C3 C8 -155.5(7) . . . . ?
C4 Ir1 C3 C8 -118.6(8) . . . . ?
C1 Ir1 C3 C8 160.7(7) . . . . ?
C2 Ir1 C3 C8 124.7(8) . . . . ?
Cl1 Ir1 C3 C8 51.4(6) . . . . ?
C2 C3 C4 C5 -4.0(7) . . . . ?
C8 C3 C4 C5 -171.9(5) . . . . ?
Ir1 C3 C4 C5 61.5(4) . . . . ?
C2 C3 C4 C9 176.0(6) . . . . ?
C8 C3 C4 C9 8.1(9) . . . . ?
Ir1 C3 C4 C9 -118.6(6) . . . . ?
C2 C3 C4 Ir1 -65.5(4) . . . . ?
C8 C3 C4 Ir1 126.6(6) . . . . ?
C16 Ir1 C4 C5 126.7(4) . . . . ?
N1 Ir1 C4 C5 46.0(4) . . . . ?
C3 Ir1 C4 C5 -117.1(5) . . . . ?
C1 Ir1 C4 C5 -39.7(4) . . . . ?
C2 Ir1 C4 C5 -80.0(4) . . . . ?
Cl1 Ir1 C4 C5 -134.0(3) . . . . ?
C16 Ir1 C4 C3 -116.2(4) . . . . ?
N1 Ir1 C4 C3 163.1(3) . . . . ?
C5 Ir1 C4 C3 117.1(5) . . . . ?
C1 Ir1 C4 C3 77.4(4) . . . . ?
C2 Ir1 C4 C3 37.1(4) . . . . ?
Cl1 Ir1 C4 C3 -17.0(5) . . . . ?
C16 Ir1 C4 C9 7.0(5) . . . . ?
N1 Ir1 C4 C9 -73.7(5) . . . . ?
C3 Ir1 C4 C9 123.2(6) . . . . ?
C5 Ir1 C4 C9 -119.7(6) . . . . ?
C1 Ir1 C4 C9 -159.4(5) . . . . ?
C2 Ir1 C4 C9 160.3(5) . . . . ?
Cl1 Ir1 C4 C9 106.2(4) . . . . ?
C3 C4 C5 C1 3.6(7) . . . . ?
C9 C4 C5 C1 -176.4(6) . . . . ?
Ir1 C4 C5 C1 64.2(4) . . . . ?
C3 C4 C5 C10 178.8(6) . . . . ?
C9 C4 C5 C10 -1.2(10) . . . . ?
Ir1 C4 C5 C10 -120.6(6) . . . . ?
C3 C4 C5 Ir1 -60.6(4) . . . . ?
C9 C4 C5 Ir1 119.4(6) . . . . ?
C2 C1 C5 C4 -2.1(8) . . . . ?
C6 C1 C5 C4 175.3(6) . . . . ?
Ir1 C1 C5 C4 -64.0(4) . . . . ?
C2 C1 C5 C10 -177.4(6) . . . . ?
C6 C1 C5 C10 0.0(11) . . . . ?
Ir1 C1 C5 C10 120.7(7) . . . . ?
C2 C1 C5 Ir1 62.0(5) . . . . ?
C6 C1 C5 Ir1 -120.7(7) . . . . ?
C16 Ir1 C5 C4 -64.3(4) . . . . ?
N1 Ir1 C5 C4 -145.1(3) . . . . ?
C3 Ir1 C5 C4 38.9(3) . . . . ?
C1 Ir1 C5 C4 115.1(5) . . . . ?
C2 Ir1 C5 C4 80.6(4) . . . . ?
Cl1 Ir1 C5 C4 113.6(4) . . . . ?
C16 Ir1 C5 C1 -179.5(4) . . . . ?
N1 Ir1 C5 C1 99.8(4) . . . . ?
C3 Ir1 C5 C1 -76.2(4) . . . . ?
C4 Ir1 C5 C1 -115.1(6) . . . . ?
C2 Ir1 C5 C1 -34.5(4) . . . . ?
Cl1 Ir1 C5 C1 -1.6(7) . . . . ?
C16 Ir1 C5 C10 58.7(7) . . . . ?
N1 Ir1 C5 C10 -22.0(6) . . . . ?
C3 Ir1 C5 C10 162.0(7) . . . . ?
C4 Ir1 C5 C10 123.1(8) . . . . ?
C1 Ir1 C5 C10 -121.8(8) . . . . ?
C2 Ir1 C5 C10 -156.3(7) . . . . ?
Cl1 Ir1 C5 C10 -123.4(6) . . . . ?
C16 Ir1 N1 C11 172.3(5) . . . . ?
C3 Ir1 N1 C11 -58.2(9) . . . . ?
C5 Ir1 N1 C11 -70.5(5) . . . . ?
C4 Ir1 N1 C11 -96.7(5) . . . . ?
C1 Ir1 N1 C11 -31.2(5) . . . . ?
C2 Ir1 N1 C11 -8.5(6) . . . . ?
Cl1 Ir1 N1 C11 83.3(4) . . . . ?
C16 Ir1 N1 C15 -8.1(4) . . . . ?
C3 Ir1 N1 C15 121.4(7) . . . . ?
C5 Ir1 N1 C15 109.1(4) . . . . ?
C4 Ir1 N1 C15 82.9(4) . . . . ?
C1 Ir1 N1 C15 148.5(4) . . . . ?
C2 Ir1 N1 C15 171.1(4) . . . . ?
Cl1 Ir1 N1 C15 -97.0(4) . . . . ?
C15 N1 C11 C12 -4.3(8) . . . . ?
Ir1 N1 C11 C12 175.3(4) . . . . ?
N1 C11 C12 C13 2.0(8) . . . . ?
C11 C12 C13 C14 1.6(8) . . . . ?
C12 C13 C14 C15 -2.5(8) . . . . ?
C11 N1 C15 N2 -174.6(4) . . . . ?
Ir1 N1 C15 N2 5.7(5) . . . . ?
C11 N1 C15 C14 3.4(7) . . . . ?
Ir1 N1 C15 C14 -176.3(4) . . . . ?
C13 C14 C15 N1 0.0(8) . . . . ?
C13 C14 C15 N2 177.8(5) . . . . ?
N1 C15 N2 N3 173.3(4) . . . . ?
C14 C15 N2 N3 -4.7(8) . . . . ?
N1 C15 N2 C16 2.0(7) . . . . ?
C14 C15 N2 C16 -176.0(5) . . . . ?
N3 N2 C16 C17 -0.8(6) . . . . ?
C15 N2 C16 C17 171.0(5) . . . . ?
N3 N2 C16 Ir1 179.2(3) . . . . ?
C15 N2 C16 Ir1 -9.0(6) . . . . ?
N1 Ir1 C16 N2 8.7(4) . . . . ?
C3 Ir1 C16 N2 -156.9(4) . . . . ?
C5 Ir1 C16 N2 -85.3(5) . . . . ?
C4 Ir1 C16 N2 -118.8(4) . . . . ?
C1 Ir1 C16 N2 -86.1(8) . . . . ?
C2 Ir1 C16 N2 -170.2(4) . . . . ?
Cl1 Ir1 C16 N2 95.6(4) . . . . ?
N1 Ir1 C16 C17 -171.2(8) . . . . ?
C3 Ir1 C16 C17 23.2(8) . . . . ?
C5 Ir1 C16 C17 94.8(8) . . . . ?
C4 Ir1 C16 C17 61.3(8) . . . . ?
C1 Ir1 C16 C17 94.0(9) . . . . ?
C2 Ir1 C16 C17 9.9(11) . . . . ?
Cl1 Ir1 C16 C17 -84.3(8) . . . . ?
N2 C16 C17 N4 1.6(6) . . . . ?
Ir1 C16 C17 N4 -178.5(6) . . . . ?
N2 C16 C17 C18 178.6(5) . . . . ?
Ir1 C16 C17 C18 -1.5(12) . . . . ?
C16 N2 N3 N4 -0.4(6) . . . . ?
C15 N2 N3 N4 -171.8(4) . . . . ?
N2 N3 N4 C17 1.5(5) . . . . ?
N2 N3 N4 C19 -176.9(4) . . . . ?
C16 C17 N4 N3 -2.1(6) . . . . ?
C18 C17 N4 N3 -179.4(5) . . . . ?
C16 C17 N4 C19 176.1(5) . . . . ?
C18 C17 N4 C19 -1.2(8) . . . . ?
N3 N4 C19 C20 54.0(7) . . . . ?
C17 N4 C19 C20 -124.1(6) . . . . ?
N3 N4 C19 C24 -122.5(6) . . . . ?
C17 N4 C19 C24 59.3(8) . . . . ?
C24 C19 C20 C21 -3.2(9) . . . . ?
N4 C19 C20 C21 -179.6(5) . . . . ?
C19 C20 C21 C22 2.2(10) . . . . ?
C20 C21 C22 C23 -0.7(12) . . . . ?
C21 C22 C23 C24 0.0(12) . . . . ?
C22 C23 C24 C19 -0.9(11) . . . . ?
C20 C19 C24 C23 2.5(10) . . . . ?
N4 C19 C24 C23 178.9(6) . . . . ?
C40 Ir2 C25 C26 119.2(3) . . . . ?
N5 Ir2 C25 C26 -162.3(3) . . . . ?
C29 Ir2 C25 C26 -117.9(5) . . . . ?
C27 Ir2 C25 C26 -39.1(4) . . . . ?
C28 Ir2 C25 C26 -79.7(4) . . . . ?
Cl2 Ir2 C25 C26 22.1(4) . . . . ?
C40 Ir2 C25 C29 -122.9(3) . . . . ?
N5 Ir2 C25 C29 -44.4(4) . . . . ?
C26 Ir2 C25 C29 117.9(5) . . . . ?
C27 Ir2 C25 C29 78.9(4) . . . . ?
C28 Ir2 C25 C29 38.2(3) . . . . ?
Cl2 Ir2 C25 C29 140.1(3) . . . . ?
C40 Ir2 C25 C30 -4.2(5) . . . . ?
N5 Ir2 C25 C30 74.2(5) . . . . ?
C29 Ir2 C25 C30 118.6(6) . . . . ?
C26 Ir2 C25 C30 -123.4(6) . . . . ?
C27 Ir2 C25 C30 -162.5(5) . . . . ?
C28 Ir2 C25 C30 156.8(5) . . . . ?
Cl2 Ir2 C25 C30 -101.3(5) . . . . ?
C29 C25 C26 C27 4.0(6) . . . . ?
C30 C25 C26 C27 -175.0(5) . . . . ?
Ir2 C25 C26 C27 63.8(4) . . . . ?
C29 C25 C26 C31 173.3(5) . . . . ?
C30 C25 C26 C31 -5.7(9) . . . . ?
Ir2 C25 C26 C31 -126.9(6) . . . . ?
C29 C25 C26 Ir2 -59.8(4) . . . . ?
C30 C25 C26 Ir2 121.2(6) . . . . ?
C40 Ir2 C26 C25 -70.7(4) . . . . ?
N5 Ir2 C26 C25 57.3(8) . . . . ?
C29 Ir2 C26 C25 38.5(3) . . . . ?
C27 Ir2 C26 C25 115.9(5) . . . . ?
C28 Ir2 C26 C25 81.2(4) . . . . ?
Cl2 Ir2 C26 C25 -166.1(3) . . . . ?
C40 Ir2 C26 C27 173.4(3) . . . . ?
N5 Ir2 C26 C27 -58.5(8) . . . . ?
C29 Ir2 C26 C27 -77.4(4) . . . . ?
C25 Ir2 C26 C27 -115.9(5) . . . . ?
C28 Ir2 C26 C27 -34.7(4) . . . . ?
Cl2 Ir2 C26 C27 78.0(3) . . . . ?
C40 Ir2 C26 C31 50.5(6) . . . . ?
N5 Ir2 C26 C31 178.6(6) . . . . ?
C29 Ir2 C26 C31 159.7(6) . . . . ?
C25 Ir2 C26 C31 121.2(7) . . . . ?
C27 Ir2 C26 C31 -122.9(7) . . . . ?
C28 Ir2 C26 C31 -157.5(7) . . . . ?
Cl2 Ir2 C26 C31 -44.9(6) . . . . ?
C25 C26 C27 C28 -1.4(7) . . . . ?
C31 C26 C27 C28 -170.6(5) . . . . ?
Ir2 C26 C27 C28 61.1(4) . . . . ?
C25 C26 C27 C32 177.9(6) . . . . ?
C31 C26 C27 C32 8.6(10) . . . . ?
Ir2 C26 C27 C32 -119.6(6) . . . . ?
C25 C26 C27 Ir2 -62.5(4) . . . . ?
C31 C26 C27 Ir2 128.3(6) . . . . ?
C40 Ir2 C27 C28 -133.6(5) . . . . ?
N5 Ir2 C27 C28 41.5(5) . . . . ?
C29 Ir2 C27 C28 -37.3(4) . . . . ?
C25 Ir2 C27 C28 -82.0(4) . . . . ?
C26 Ir2 C27 C28 -120.6(6) . . . . ?
Cl2 Ir2 C27 C28 130.7(4) . . . . ?
C40 Ir2 C27 C26 -13.0(7) . . . . ?
N5 Ir2 C27 C26 162.1(3) . . . . ?
C29 Ir2 C27 C26 83.3(4) . . . . ?
C25 Ir2 C27 C26 38.7(3) . . . . ?
C28 Ir2 C27 C26 120.6(6) . . . . ?
Cl2 Ir2 C27 C26 -108.7(3) . . . . ?
C40 Ir2 C27 C32 104.5(8) . . . . ?
N5 Ir2 C27 C32 -80.4(8) . . . . ?
C29 Ir2 C27 C32 -159.2(8) . . . . ?
C25 Ir2 C27 C32 156.2(8) . . . . ?
C26 Ir2 C27 C32 117.5(9) . . . . ?
C28 Ir2 C27 C32 -121.9(9) . . . . ?
Cl2 Ir2 C27 C32 8.8(7) . . . . ?
C26 C27 C28 C33 173.6(7) . . . . ?
C32 C27 C28 C33 -5.6(12) . . . . ?
Ir2 C27 C28 C33 -128.0(8) . . . . ?
C26 C27 C28 C29 -1.9(7) . . . . ?
C32 C27 C28 C29 178.9(6) . . . . ?
Ir2 C27 C28 C29 56.5(4) . . . . ?
C26 C27 C28 Ir2 -58.4(4) . . . . ?
C32 C27 C28 Ir2 122.4(7) . . . . ?
C40 Ir2 C28 C27 128.2(6) . . . . ?
N5 Ir2 C28 C27 -149.4(4) . . . . ?
C29 Ir2 C28 C27 119.6(6) . . . . ?
C25 Ir2 C28 C27 80.1(4) . . . . ?
C26 Ir2 C28 C27 37.0(4) . . . . ?
Cl2 Ir2 C28 C27 -57.7(4) . . . . ?
C40 Ir2 C28 C33 -103.4(8) . . . . ?
N5 Ir2 C28 C33 -21.0(7) . . . . ?
C29 Ir2 C28 C33 -112.0(8) . . . . ?
C25 Ir2 C28 C33 -151.5(8) . . . . ?
C26 Ir2 C28 C33 165.4(8) . . . . ?
C27 Ir2 C28 C33 128.4(9) . . . . ?
Cl2 Ir2 C28 C33 70.7(7) . . . . ?
C40 Ir2 C28 C29 8.6(7) . . . . ?
N5 Ir2 C28 C29 91.0(4) . . . . ?
C25 Ir2 C28 C29 -39.5(3) . . . . ?
C26 Ir2 C28 C29 -82.5(4) . . . . ?
C27 Ir2 C28 C29 -119.6(6) . . . . ?
Cl2 Ir2 C28 C29 -177.3(3) . . . . ?
C27 C28 C29 C25 4.4(7) . . . . ?
C33 C28 C29 C25 -171.6(6) . . . . ?
Ir2 C28 C29 C25 63.5(4) . . . . ?
C27 C28 C29 C34 175.0(6) . . . . ?
C33 C28 C29 C34 -1.1(10) . . . . ?
Ir2 C28 C29 C34 -125.9(6) . . . . ?
C27 C28 C29 Ir2 -59.0(4) . . . . ?
C33 C28 C29 Ir2 124.9(6) . . . . ?
C26 C25 C29 C28 -5.3(6) . . . . ?
C30 C25 C29 C28 173.8(5) . . . . ?
Ir2 C25 C29 C28 -66.1(4) . . . . ?
C26 C25 C29 C34 -176.1(5) . . . . ?
C30 C25 C29 C34 2.9(9) . . . . ?
Ir2 C25 C29 C34 123.1(6) . . . . ?
C26 C25 C29 Ir2 60.8(4) . . . . ?
C30 C25 C29 Ir2 -120.1(5) . . . . ?
C40 Ir2 C29 C28 -175.9(3) . . . . ?
N5 Ir2 C29 C28 -96.1(4) . . . . ?
C25 Ir2 C29 C28 116.1(5) . . . . ?
C26 Ir2 C29 C28 78.8(4) . . . . ?
C27 Ir2 C29 C28 35.4(4) . . . . ?
Cl2 Ir2 C29 C28 5.8(6) . . . . ?
C40 Ir2 C29 C25 68.0(4) . . . . ?
N5 Ir2 C29 C25 147.8(3) . . . . ?
C26 Ir2 C29 C25 -37.3(3) . . . . ?
C27 Ir2 C29 C25 -80.8(4) . . . . ?
C28 Ir2 C29 C25 -116.1(5) . . . . ?
Cl2 Ir2 C29 C25 -110.4(4) . . . . ?
C40 Ir2 C29 C34 -51.1(6) . . . . ?
N5 Ir2 C29 C34 28.7(6) . . . . ?
C25 Ir2 C29 C34 -119.1(7) . . . . ?
C26 Ir2 C29 C34 -156.4(6) . . . . ?
C27 Ir2 C29 C34 160.2(7) . . . . ?
C28 Ir2 C29 C34 124.8(7) . . . . ?
Cl2 Ir2 C29 C34 130.5(5) . . . . ?
C40 Ir2 N5 C35 -174.3(5) . . . . ?
C29 Ir2 N5 C35 71.1(5) . . . . ?
C25 Ir2 N5 C35 98.1(5) . . . . ?
C26 Ir2 N5 C35 53.7(9) . . . . ?
C27 Ir2 N5 C35 8.1(6) . . . . ?
C28 Ir2 N5 C35 31.8(5) . . . . ?
Cl2 Ir2 N5 C35 -84.6(4) . . . . ?
C40 Ir2 N5 C39 9.9(4) . . . . ?
C29 Ir2 N5 C39 -104.8(4) . . . . ?
C25 Ir2 N5 C39 -77.7(4) . . . . ?
C26 Ir2 N5 C39 -122.2(7) . . . . ?
C27 Ir2 N5 C39 -167.8(4) . . . . ?
C28 Ir2 N5 C39 -144.0(4) . . . . ?
Cl2 Ir2 N5 C39 99.6(4) . . . . ?
C39 N5 C35 C36 0.9(7) . . . . ?
Ir2 N5 C35 C36 -174.8(4) . . . . ?
N5 C35 C36 C37 1.5(8) . . . . ?
C35 C36 C37 C38 -2.5(8) . . . . ?
C36 C37 C38 C39 1.2(8) . . . . ?
C37 C38 C39 N5 1.4(8) . . . . ?
C37 C38 C39 N6 -176.2(5) . . . . ?
C35 N5 C39 C38 -2.5(8) . . . . ?
Ir2 N5 C39 C38 173.7(4) . . . . ?
C35 N5 C39 N6 175.5(4) . . . . ?
Ir2 N5 C39 N6 -8.4(5) . . . . ?
C38 C39 N6 N7 5.9(8) . . . . ?
N5 C39 N6 N7 -172.0(4) . . . . ?
C38 C39 N6 C40 178.2(5) . . . . ?
N5 C39 N6 C40 0.3(7) . . . . ?
N7 N6 C40 C41 1.1(6) . . . . ?
C39 N6 C40 C41 -171.6(5) . . . . ?
N7 N6 C40 Ir2 -179.3(3) . . . . ?
C39 N6 C40 Ir2 8.0(6) . . . . ?
N5 Ir2 C40 N6 -8.9(4) . . . . ?
C29 Ir2 C40 N6 85.0(4) . . . . ?
C25 Ir2 C40 N6 121.9(4) . . . . ?
C26 Ir2 C40 N6 158.4(4) . . . . ?
C27 Ir2 C40 N6 167.3(4) . . . . ?
C28 Ir2 C40 N6 79.0(7) . . . . ?
Cl2 Ir2 C40 N6 -95.7(4) . . . . ?
N5 Ir2 C40 C41 170.4(8) . . . . ?
C29 Ir2 C40 C41 -95.7(8) . . . . ?
C25 Ir2 C40 C41 -58.8(8) . . . . ?
C26 Ir2 C40 C41 -22.3(8) . . . . ?
C27 Ir2 C40 C41 -13.4(11) . . . . ?
C28 Ir2 C40 C41 -101.7(9) . . . . ?
Cl2 Ir2 C40 C41 83.6(8) . . . . ?
N6 C40 C41 N8 -1.1(6) . . . . ?
Ir2 C40 C41 N8 179.5(6) . . . . ?
N6 C40 C41 C42 -179.9(5) . . . . ?
Ir2 C40 C41 C42 0.7(12) . . . . ?
C40 N6 N7 N8 -0.6(6) . . . . ?
C39 N6 N7 N8 172.2(4) . . . . ?
N6 N7 N8 C41 -0.2(5) . . . . ?
N6 N7 N8 C43 179.2(4) . . . . ?
C40 C41 N8 N7 0.9(6) . . . . ?
C42 C41 N8 N7 179.8(5) . . . . ?
C40 C41 N8 C43 -178.4(5) . . . . ?
C42 C41 N8 C43 0.5(9) . . . . ?
N7 N8 C43 C44 124.6(6) . . . . ?
C41 N8 C43 C44 -56.2(8) . . . . ?
N7 N8 C43 C48 -55.6(7) . . . . ?
C41 N8 C43 C48 123.7(6) . . . . ?
C48 C43 C44 C45 2.3(10) . . . . ?
N8 C43 C44 C45 -177.8(6) . . . . ?
C43 C44 C45 C46 -3.0(12) . . . . ?
C44 C45 C46 C47 2.5(13) . . . . ?
C45 C46 C47 C48 -1.1(13) . . . . ?
C46 C47 C48 C43 0.3(11) . . . . ?
C44 C43 C48 C47 -1.0(10) . . . . ?
N8 C43 C48 C47 179.1(6) . . . . ?
C49 C50 O C51 -174(2) . . . . ?
C50 O C51 C52 170(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.921
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.358
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.159

_vrf_PLAT601_alb465              
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of 210 A**3
RESPONSE: No significant electron density is located within the void.
;
_database_code_depnum_ccdc_archive 'CCDC 850693'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_alb57(1)
#TrackingRef 'alb25pub.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H27 Cl Ir N4, C24 H20 B, 0.19 (H2 O)'
_chemical_formula_sum            'C48 H47.38 B Cl Ir N4 O0.19'
_chemical_formula_weight         921.84

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   16.8150(2)
_cell_length_b                   17.5750(2)
_cell_length_c                   28.6833(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8476.59(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    47553
_cell_measurement_theta_min      3.2922
_cell_measurement_theta_max      24.7347

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2632
_exptl_crystal_size_mid          0.1001
_exptl_crystal_size_min          0.0333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3711.1
_exptl_absorpt_coefficient_mu    3.251
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
The hydrogen atoms of the water molecule were added to generate an idealised
water molecule which was then refined as a rigid group.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            134878
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         24.79
_reflns_number_total             7246
_reflns_number_gt                5617
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0261P)²+1.6400P] where P=(Fo²+2Fc²)/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         7246
_refine_ls_number_parameters     510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0526
_refine_ls_wR_factor_gt          0.0508
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_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
Ir Ir 0.314952(7) 0.086822(6) 0.444147(4) 0.01614(5) Uani 1 1 d . . .
Cl Cl 0.26139(5) 0.20921(4) 0.46387(3) 0.02556(19) Uani 1 1 d . . .
C1 C 0.42438(18) 0.02666(16) 0.43137(11) 0.0190(7) Uani 1 1 d . . .
C2 C 0.44167(19) 0.09813(16) 0.45462(11) 0.0223(7) Uani 1 1 d . . .
C3 C 0.40620(18) 0.09329(16) 0.50047(11) 0.0224(7) Uani 1 1 d . . .
C4 C 0.36568(19) 0.02354(17) 0.50511(11) 0.0220(7) Uani 1 1 d . . .
C5 C 0.37561(19) -0.01784(16) 0.46187(12) 0.0203(7) Uani 1 1 d . . .
C6 C 0.4549(2) 0.00300(18) 0.38463(11) 0.0259(8) Uani 1 1 d . . .
H6A H 0.5086 -0.0180 0.3880 0.039 Uiso 1 1 calc R . .
H6B H 0.4565 0.0473 0.3639 0.039 Uiso 1 1 calc R . .
H6C H 0.4196 -0.0358 0.3714 0.039 Uiso 1 1 calc R . .
C7 C 0.49490(19) 0.16101(18) 0.43802(13) 0.0287(8) Uani 1 1 d . . .
H7A H 0.4713 0.2102 0.4461 0.043 Uiso 1 1 calc R . .
H7B H 0.5011 0.1576 0.4041 0.043 Uiso 1 1 calc R . .
H7C H 0.5471 0.1563 0.4530 0.043 Uiso 1 1 calc R . .
C8 C 0.4109(2) 0.15501(19) 0.53697(13) 0.0335(9) Uani 1 1 d . . .
H8A H 0.3688 0.1474 0.5601 0.050 Uiso 1 1 calc R . .
H8B H 0.4043 0.2048 0.5221 0.050 Uiso 1 1 calc R . .
H8C H 0.4629 0.1529 0.5524 0.050 Uiso 1 1 calc R . .
C9 C 0.3222(2) -0.00470(19) 0.54753(11) 0.0299(8) Uani 1 1 d . . .
H9A H 0.3575 -0.0374 0.5659 0.045 Uiso 1 1 calc R . .
H9B H 0.2753 -0.0338 0.5378 0.045 Uiso 1 1 calc R . .
H9C H 0.3054 0.0387 0.5665 0.045 Uiso 1 1 calc R . .
C10 C 0.3454(2) -0.09649(17) 0.45368(12) 0.0261(8) Uani 1 1 d . . .
H10A H 0.3475 -0.1080 0.4203 0.039 Uiso 1 1 calc R . .
H10B H 0.2903 -0.1002 0.4646 0.039 Uiso 1 1 calc R . .
H10C H 0.3784 -0.1329 0.4708 0.039 Uiso 1 1 calc R . .
C11 C 0.28365(18) 0.11740(16) 0.37756(11) 0.0172(7) Uani 1 1 d . . .
C12 C 0.32640(18) 0.16207(16) 0.34619(11) 0.0185(7) Uani 1 1 d . . .
H12 H 0.3789 0.1775 0.3541 0.022 Uiso 1 1 calc R . .
C13 C 0.29459(18) 0.18472(16) 0.30377(12) 0.0212(7) Uani 1 1 d . . .
H13 H 0.3252 0.2152 0.2831 0.025 Uiso 1 1 calc R . .
C14 C 0.21928(19) 0.16313(15) 0.29170(11) 0.0202(7) Uani 1 1 d . . .
H14 H 0.1979 0.1779 0.2624 0.024 Uiso 1 1 calc R . .
N1 N 0.17511(14) 0.12066(13) 0.32150(9) 0.0164(6) Uani 1 1 d . . .
C15 C 0.20539(17) 0.09885(14) 0.36303(11) 0.0147(7) Uani 1 1 d . . .
C16 C 0.09296(18) 0.10119(16) 0.30827(12) 0.0234(8) Uani 1 1 d . . .
H16A H 0.0878 0.0458 0.3058 0.035 Uiso 1 1 calc R . .
H16B H 0.0803 0.1246 0.2782 0.035 Uiso 1 1 calc R . .
H16C H 0.0562 0.1202 0.3321 0.035 Uiso 1 1 calc R . .
C17 C 0.16023(17) 0.05478(15) 0.39711(11) 0.0141(7) Uani 1 1 d . . .
C18 C 0.09140(18) 0.01349(15) 0.40175(11) 0.0174(7) Uani 1 1 d . . .
H18 H 0.0495 0.0087 0.3797 0.021 Uiso 1 1 calc R . .
N2 N 0.20249(15) 0.04434(13) 0.43754(9) 0.0173(6) Uani 1 1 d . . .
N3 N 0.16364(15) 0.00035(13) 0.46661(9) 0.0194(6) Uani 1 1 d . . .
N4 N 0.09599(14) -0.01863(13) 0.44417(9) 0.0167(6) Uani 1 1 d . . .
C19 C 0.04223(18) -0.06976(15) 0.46726(11) 0.0180(7) Uani 1 1 d . . .
C20 C -0.0316(2) -0.08253(18) 0.44856(12) 0.0296(8) Uani 1 1 d . . .
H20 H -0.0471 -0.0582 0.4204 0.035 Uiso 1 1 calc R . .
C21 C -0.0834(2) -0.13180(18) 0.47143(13) 0.0310(9) Uani 1 1 d . . .
H21 H -0.1343 -0.1421 0.4585 0.037 Uiso 1 1 calc R . .
C22 C -0.0613(2) -0.16556(16) 0.51253(13) 0.0270(8) Uani 1 1 d . . .
H22 H -0.0971 -0.1987 0.5281 0.032 Uiso 1 1 calc R . .
C23 C 0.0131(2) -0.15140(19) 0.53132(14) 0.0358(10) Uani 1 1 d . . .
H23 H 0.0281 -0.1742 0.5600 0.043 Uiso 1 1 calc R . .
C24 C 0.0656(2) -0.10376(17) 0.50805(13) 0.0315(9) Uani 1 1 d . . .
H24 H 0.1172 -0.0948 0.5203 0.038 Uiso 1 1 calc R . .
B B 0.0347(2) 0.34314(18) 0.22176(13) 0.0172(8) Uani 1 1 d . . .
C25 C 0.07287(18) 0.42809(16) 0.21471(11) 0.0184(7) Uani 1 1 d . . .
C26 C 0.06834(19) 0.48399(16) 0.24900(13) 0.0234(7) Uani 1 1 d . . .
H26 H 0.0500 0.4701 0.2791 0.028 Uiso 1 1 calc R . .
C27 C 0.0895(2) 0.55911(18) 0.24102(15) 0.0341(9) Uani 1 1 d . . .
H27 H 0.0850 0.5953 0.2655 0.041 Uiso 1 1 calc R . .
C28 C 0.1170(2) 0.58169(19) 0.19806(16) 0.0380(10) Uani 1 1 d . . .
H28 H 0.1314 0.6332 0.1926 0.046 Uiso 1 1 calc R . .
C29 C 0.1233(2) 0.52775(19) 0.16273(14) 0.0331(9) Uani 1 1 d . . .
H29 H 0.1425 0.5421 0.1328 0.040 Uiso 1 1 calc R . .
C30 C 0.10124(19) 0.45274(17) 0.17139(13) 0.0252(8) Uani 1 1 d . . .
H30 H 0.1056 0.4167 0.1468 0.030 Uiso 1 1 calc R . .
C31 C 0.03393(18) 0.31869(15) 0.27701(11) 0.0178(7) Uani 1 1 d . . .
C32 C -0.03182(19) 0.29213(17) 0.30221(12) 0.0224(7) Uani 1 1 d . . .
H32 H -0.0821 0.2903 0.2871 0.027 Uiso 1 1 calc R . .
C33 C -0.0267(2) 0.26847(17) 0.34809(12) 0.0268(8) Uani 1 1 d . . .
H33 H -0.0731 0.2517 0.3640 0.032 Uiso 1 1 calc R . .
C34 C 0.0459(2) 0.26916(16) 0.37104(11) 0.0226(7) Uani 1 1 d . . .
H34 H 0.0496 0.2536 0.4027 0.027 Uiso 1 1 calc R . .
C35 C 0.11290(19) 0.29292(16) 0.34697(11) 0.0199(7) Uani 1 1 d . . .
H35 H 0.1634 0.2920 0.3618 0.024 Uiso 1 1 calc R . .
C36 C 0.10652(18) 0.31792(15) 0.30148(11) 0.0173(7) Uani 1 1 d . . .
H36 H 0.1531 0.3353 0.2860 0.021 Uiso 1 1 calc R . .
C37 C -0.05429(19) 0.35322(15) 0.19902(12) 0.0198(7) Uani 1 1 d . . .
C38 C -0.07378(19) 0.33078(16) 0.15374(12) 0.0230(8) Uani 1 1 d . . .
H38 H -0.0360 0.3026 0.1362 0.028 Uiso 1 1 calc R . .
C39 C -0.1474(2) 0.34854(17) 0.13337(13) 0.0293(9) Uani 1 1 d . . .
H39 H -0.1590 0.3321 0.1026 0.035 Uiso 1 1 calc R . .
C40 C -0.2026(2) 0.38970(18) 0.15798(13) 0.0315(9) Uani 1 1 d . . .
H40 H -0.2522 0.4022 0.1441 0.038 Uiso 1 1 calc R . .
C41 C -0.1860(2) 0.41301(17) 0.20306(14) 0.0309(8) Uani 1 1 d . . .
H41 H -0.2243 0.4410 0.2204 0.037 Uiso 1 1 calc R . .
C42 C -0.11334(19) 0.39515(17) 0.22258(13) 0.0259(8) Uani 1 1 d . . .
H42 H -0.1026 0.4120 0.2534 0.031 Uiso 1 1 calc R . .
C43 C 0.08744(19) 0.27541(16) 0.19693(11) 0.0189(7) Uani 1 1 d . . .
C44 C 0.1671(2) 0.28286(19) 0.18378(12) 0.0279(8) Uani 1 1 d . . .
H44 H 0.1915 0.3315 0.1860 0.033 Uiso 1 1 calc R . .
C45 C 0.2121(2) 0.2218(2) 0.16749(13) 0.0358(9) Uani 1 1 d . . .
H45 H 0.2658 0.2296 0.1583 0.043 Uiso 1 1 calc R . .
C46 C 0.1789(2) 0.1499(2) 0.16460(13) 0.0398(10) Uani 1 1 d . . .
H46 H 0.2094 0.1080 0.1537 0.048 Uiso 1 1 calc R . .
C47 C 0.1010(2) 0.14045(19) 0.17775(13) 0.0349(10) Uani 1 1 d . . .
H47 H 0.0775 0.0914 0.1761 0.042 Uiso 1 1 calc R . .
C48 C 0.0559(2) 0.20168(17) 0.19350(12) 0.0274(8) Uani 1 1 d . . .
H48 H 0.0020 0.1933 0.2022 0.033 Uiso 1 1 calc R . .
O O 0.2783(9) 0.3125(9) 0.5589(6) 0.051(6) Uiso 0.192(8) 1 d PG . .
H1O H 0.2376 0.3047 0.5753 0.077 Uiso 0.192(8) 1 d PG . .
H2O H 0.2609 0.3313 0.5338 0.077 Uiso 0.192(8) 1 d PG . .


_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
Ir N2 2.042(2) . ?
Ir C11 2.053(3) . ?
Ir C1 2.154(3) . ?
Ir C2 2.161(3) . ?
Ir C5 2.164(3) . ?
Ir C3 2.231(3) . ?
Ir C4 2.241(3) . ?
Ir Cl 2.3996(8) . ?
C1 C5 1.432(4) . ?
C1 C2 1.452(4) . ?
C1 C6 1.494(4) . ?
C2 C3 1.447(4) . ?
C2 C7 1.500(4) . ?
C3 C4 1.409(4) . ?
C3 C8 1.510(4) . ?
C4 C5 1.448(4) . ?
C4 C9 1.504(4) . ?
C5 C10 1.492(4) . ?
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 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.394(4) . ?
C11 C15 1.418(4) . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(4) . ?
C13 H13 0.9500 . ?
C14 N1 1.356(4) . ?
C14 H14 0.9500 . ?
N1 C15 1.351(4) . ?
N1 C16 1.473(4) . ?
C15 C17 1.460(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N2 1.372(4) . ?
C17 C18 1.373(4) . ?
C18 N4 1.344(4) . ?
C18 H18 0.9500 . ?
N2 N3 1.311(3) . ?
N3 N4 1.349(3) . ?
N4 C19 1.436(4) . ?
C19 C20 1.371(4) . ?
C19 C24 1.371(5) . ?
C20 C21 1.393(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
B C25 1.637(4) . ?
B C31 1.642(5) . ?
B C37 1.643(5) . ?
B C43 1.646(5) . ?
C25 C26 1.392(4) . ?
C25 C30 1.400(5) . ?
C26 C27 1.387(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.401(4) . ?
C31 C36 1.408(4) . ?
C32 C33 1.383(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.396(4) . ?
C37 C42 1.409(4) . ?
C38 C39 1.404(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.397(4) . ?
C43 C48 1.404(4) . ?
C44 C45 1.394(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.374(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
O H1O 0.8403 . ?
O H2O 0.8456 . ?

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
N2 Ir C11 76.82(11) . . ?
N2 Ir C1 126.58(10) . . ?
C11 Ir C1 100.91(12) . . ?
N2 Ir C2 163.67(10) . . ?
C11 Ir C2 110.98(12) . . ?
C1 Ir C2 39.32(11) . . ?
N2 Ir C5 98.48(11) . . ?
C11 Ir C5 124.19(12) . . ?
C1 Ir C5 38.73(12) . . ?
C2 Ir C5 65.22(11) . . ?
N2 Ir C3 136.28(11) . . ?
C11 Ir C3 146.80(12) . . ?
C1 Ir C3 63.94(12) . . ?
C2 Ir C3 38.42(11) . . ?
C5 Ir C3 63.19(11) . . ?
N2 Ir C4 104.09(11) . . ?
C11 Ir C4 162.46(11) . . ?
C1 Ir C4 64.15(12) . . ?
C2 Ir C4 64.02(11) . . ?
C5 Ir C4 38.32(11) . . ?
C3 Ir C4 36.72(11) . . ?
N2 Ir Cl 90.12(7) . . ?
C11 Ir Cl 83.60(8) . . ?
C1 Ir Cl 143.22(8) . . ?
C2 Ir Cl 104.76(8) . . ?
C5 Ir Cl 152.07(9) . . ?
C3 Ir Cl 92.39(8) . . ?
C4 Ir Cl 113.81(8) . . ?
C5 C1 C2 107.9(3) . . ?
C5 C1 C6 126.4(3) . . ?
C2 C1 C6 125.7(3) . . ?
C5 C1 Ir 71.02(17) . . ?
C2 C1 Ir 70.61(17) . . ?
C6 C1 Ir 125.6(2) . . ?
C3 C2 C1 106.5(3) . . ?
C3 C2 C7 125.3(3) . . ?
C1 C2 C7 127.7(3) . . ?
C3 C2 Ir 73.40(18) . . ?
C1 C2 Ir 70.07(17) . . ?
C7 C2 Ir 127.7(2) . . ?
C4 C3 C2 109.7(3) . . ?
C4 C3 C8 125.8(3) . . ?
C2 C3 C8 124.5(3) . . ?
C4 C3 Ir 72.03(18) . . ?
C2 C3 Ir 68.18(18) . . ?
C8 C3 Ir 125.1(2) . . ?
C3 C4 C5 107.5(3) . . ?
C3 C4 C9 126.8(3) . . ?
C5 C4 C9 125.7(3) . . ?
C3 C4 Ir 71.25(18) . . ?
C5 C4 Ir 67.95(17) . . ?
C9 C4 Ir 127.6(2) . . ?
C1 C5 C4 108.4(3) . . ?
C1 C5 C10 127.2(3) . . ?
C4 C5 C10 124.2(3) . . ?
C1 C5 Ir 70.25(17) . . ?
C4 C5 Ir 73.73(17) . . ?
C10 C5 Ir 126.2(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 114.7(3) . . ?
C12 C11 Ir 128.0(2) . . ?
C15 C11 Ir 116.8(2) . . ?
C13 C12 C11 121.9(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
N1 C14 C13 120.0(3) . . ?
N1 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 N1 C14 120.4(3) . . ?
C15 N1 C16 121.0(3) . . ?
C14 N1 C16 118.6(3) . . ?
N1 C15 C11 122.9(3) . . ?
N1 C15 C17 123.0(3) . . ?
C11 C15 C17 114.1(3) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 106.5(3) . . ?
N2 C17 C15 111.6(2) . . ?
C18 C17 C15 141.6(3) . . ?
N4 C18 C17 105.2(3) . . ?
N4 C18 H18 127.4 . . ?
C17 C18 H18 127.4 . . ?
N3 N2 C17 111.0(2) . . ?
N3 N2 Ir 128.2(2) . . ?
C17 N2 Ir 120.60(19) . . ?
N2 N3 N4 105.2(2) . . ?
C18 N4 N3 112.1(2) . . ?
C18 N4 C19 130.1(3) . . ?
N3 N4 C19 117.7(3) . . ?
C20 C19 C24 121.5(3) . . ?
C20 C19 N4 119.5(3) . . ?
C24 C19 N4 119.1(3) . . ?
C19 C20 C21 119.0(3) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 119.4(3) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C25 B C31 111.2(3) . . ?
C25 B C37 102.1(2) . . ?
C31 B C37 113.8(3) . . ?
C25 B C43 113.3(3) . . ?
C31 B C43 103.5(2) . . ?
C37 B C43 113.4(3) . . ?
C26 C25 C30 115.3(3) . . ?
C26 C25 B 122.3(3) . . ?
C30 C25 B 121.7(3) . . ?
C27 C26 C25 122.8(3) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 118.8(3) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C25 122.9(3) . . ?
C29 C30 H30 118.6 . . ?
C25 C30 H30 118.6 . . ?
C32 C31 C36 115.1(3) . . ?
C32 C31 B 126.3(3) . . ?
C36 C31 B 118.4(3) . . ?
C33 C32 C31 122.8(3) . . ?
C33 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 118.8(3) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 122.8(3) . . ?
C35 C36 H36 118.6 . . ?
C31 C36 H36 118.6 . . ?
C38 C37 C42 115.4(3) . . ?
C38 C37 B 123.6(3) . . ?
C42 C37 B 120.5(3) . . ?
C37 C38 C39 122.1(3) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.4(3) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C37 123.2(3) . . ?
C41 C42 H42 118.4 . . ?
C37 C42 H42 118.4 . . ?
C44 C43 C48 115.5(3) . . ?
C44 C43 B 124.4(3) . . ?
C48 C43 B 119.6(3) . . ?
C45 C44 C43 122.6(3) . . ?
C45 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 118.6(3) . . ?
C47 C46 H46 120.7 . . ?
C45 C46 H46 120.7 . . ?
C46 C47 C48 121.0(3) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C43 122.0(3) . . ?
C47 C48 H48 119.0 . . ?
C43 C48 H48 119.0 . . ?
H1O O H2O 105.1 . . ?

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
N2 Ir C1 C5 -50.8(2) . . . . ?
C11 Ir C1 C5 -132.41(18) . . . . ?
C2 Ir C1 C5 117.7(3) . . . . ?
C3 Ir C1 C5 78.90(19) . . . . ?
C4 Ir C1 C5 37.88(17) . . . . ?
Cl Ir C1 C5 133.68(16) . . . . ?
N2 Ir C1 C2 -168.52(16) . . . . ?
C11 Ir C1 C2 109.89(18) . . . . ?
C5 Ir C1 C2 -117.7(3) . . . . ?
C3 Ir C1 C2 -38.81(17) . . . . ?
C4 Ir C1 C2 -79.82(19) . . . . ?
Cl Ir C1 C2 16.0(3) . . . . ?
N2 Ir C1 C6 70.8(3) . . . . ?
C11 Ir C1 C6 -10.8(3) . . . . ?
C2 Ir C1 C6 -120.6(3) . . . . ?
C5 Ir C1 C6 121.7(3) . . . . ?
C3 Ir C1 C6 -159.4(3) . . . . ?
C4 Ir C1 C6 159.5(3) . . . . ?
Cl Ir C1 C6 -104.7(3) . . . . ?
C5 C1 C2 C3 3.3(3) . . . . ?
C6 C1 C2 C3 -174.6(3) . . . . ?
Ir C1 C2 C3 64.9(2) . . . . ?
C5 C1 C2 C7 175.5(3) . . . . ?
C6 C1 C2 C7 -2.4(5) . . . . ?
Ir C1 C2 C7 -122.9(3) . . . . ?
C5 C1 C2 Ir -61.6(2) . . . . ?
C6 C1 C2 Ir 120.5(3) . . . . ?
N2 Ir C2 C3 -80.4(4) . . . . ?
C11 Ir C2 C3 163.48(16) . . . . ?
C1 Ir C2 C3 -115.1(2) . . . . ?
C5 Ir C2 C3 -77.45(18) . . . . ?
C4 Ir C2 C3 -34.87(17) . . . . ?
Cl Ir C2 C3 74.76(16) . . . . ?
N2 Ir C2 C1 34.6(5) . . . . ?
C11 Ir C2 C1 -81.47(19) . . . . ?
C5 Ir C2 C1 37.60(18) . . . . ?
C3 Ir C2 C1 115.1(2) . . . . ?
C4 Ir C2 C1 80.18(19) . . . . ?
Cl Ir C2 C1 -170.18(16) . . . . ?
N2 Ir C2 C7 157.4(3) . . . . ?
C11 Ir C2 C7 41.3(3) . . . . ?
C1 Ir C2 C7 122.8(4) . . . . ?
C5 Ir C2 C7 160.4(3) . . . . ?
C3 Ir C2 C7 -122.1(4) . . . . ?
C4 Ir C2 C7 -157.0(3) . . . . ?
Cl Ir C2 C7 -47.4(3) . . . . ?
C1 C2 C3 C4 -2.4(4) . . . . ?
C7 C2 C3 C4 -174.9(3) . . . . ?
Ir C2 C3 C4 60.3(2) . . . . ?
C1 C2 C3 C8 178.9(3) . . . . ?
C7 C2 C3 C8 6.4(5) . . . . ?
Ir C2 C3 C8 -118.5(3) . . . . ?
C1 C2 C3 Ir -62.7(2) . . . . ?
C7 C2 C3 Ir 124.9(3) . . . . ?
N2 Ir C3 C4 35.6(2) . . . . ?
C11 Ir C3 C4 -149.7(2) . . . . ?
C1 Ir C3 C4 -81.0(2) . . . . ?
C2 Ir C3 C4 -120.7(3) . . . . ?
C5 Ir C3 C4 -37.55(19) . . . . ?
Cl Ir C3 C4 128.30(18) . . . . ?
N2 Ir C3 C2 156.36(16) . . . . ?
C11 Ir C3 C2 -29.0(3) . . . . ?
C1 Ir C3 C2 39.72(17) . . . . ?
C5 Ir C3 C2 83.18(19) . . . . ?
C4 Ir C3 C2 120.7(3) . . . . ?
Cl Ir C3 C2 -110.97(16) . . . . ?
N2 Ir C3 C8 -86.0(3) . . . . ?
C11 Ir C3 C8 88.7(3) . . . . ?
C1 Ir C3 C8 157.4(3) . . . . ?
C2 Ir C3 C8 117.7(3) . . . . ?
C5 Ir C3 C8 -159.1(3) . . . . ?
C4 Ir C3 C8 -121.6(4) . . . . ?
Cl Ir C3 C8 6.7(3) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C8 C3 C4 C5 179.3(3) . . . . ?
Ir C3 C4 C5 58.5(2) . . . . ?
C2 C3 C4 C9 178.7(3) . . . . ?
C8 C3 C4 C9 -2.6(5) . . . . ?
Ir C3 C4 C9 -123.4(3) . . . . ?
C2 C3 C4 Ir -57.9(2) . . . . ?
C8 C3 C4 Ir 120.8(3) . . . . ?
N2 Ir C4 C3 -155.48(18) . . . . ?
C11 Ir C4 C3 113.7(4) . . . . ?
C1 Ir C4 C3 80.4(2) . . . . ?
C2 Ir C4 C3 36.46(18) . . . . ?
C5 Ir C4 C3 118.7(3) . . . . ?
Cl Ir C4 C3 -59.0(2) . . . . ?
N2 Ir C4 C5 85.85(19) . . . . ?
C11 Ir C4 C5 -4.9(5) . . . . ?
C1 Ir C4 C5 -38.29(18) . . . . ?
C2 Ir C4 C5 -82.2(2) . . . . ?
C3 Ir C4 C5 -118.7(3) . . . . ?
Cl Ir C4 C5 -177.66(15) . . . . ?
N2 Ir C4 C9 -33.0(3) . . . . ?
C11 Ir C4 C9 -123.8(4) . . . . ?
C1 Ir C4 C9 -157.1(3) . . . . ?
C2 Ir C4 C9 158.9(3) . . . . ?
C5 Ir C4 C9 -118.9(3) . . . . ?
C3 Ir C4 C9 122.5(4) . . . . ?
Cl Ir C4 C9 63.5(3) . . . . ?
C2 C1 C5 C4 -3.0(4) . . . . ?
C6 C1 C5 C4 174.9(3) . . . . ?
Ir C1 C5 C4 -64.3(2) . . . . ?
C2 C1 C5 C10 -177.7(3) . . . . ?
C6 C1 C5 C10 0.2(5) . . . . ?
Ir C1 C5 C10 121.0(3) . . . . ?
C2 C1 C5 Ir 61.3(2) . . . . ?
C6 C1 C5 Ir -120.8(3) . . . . ?
C3 C4 C5 C1 1.5(4) . . . . ?
C9 C4 C5 C1 -176.6(3) . . . . ?
Ir C4 C5 C1 62.1(2) . . . . ?
C3 C4 C5 C10 176.4(3) . . . . ?
C9 C4 C5 C10 -1.7(5) . . . . ?
Ir C4 C5 C10 -123.0(3) . . . . ?
C3 C4 C5 Ir -60.6(2) . . . . ?
C9 C4 C5 Ir 121.3(3) . . . . ?
N2 Ir C5 C1 141.00(18) . . . . ?
C11 Ir C5 C1 61.2(2) . . . . ?
C2 Ir C5 C1 -38.17(18) . . . . ?
C3 Ir C5 C1 -80.98(19) . . . . ?
C4 Ir C5 C1 -117.0(3) . . . . ?
Cl Ir C5 C1 -112.4(2) . . . . ?
N2 Ir C5 C4 -102.02(18) . . . . ?
C11 Ir C5 C4 178.20(17) . . . . ?
C1 Ir C5 C4 117.0(3) . . . . ?
C2 Ir C5 C4 78.82(19) . . . . ?
C3 Ir C5 C4 36.00(18) . . . . ?
Cl Ir C5 C4 4.6(3) . . . . ?
N2 Ir C5 C10 18.7(3) . . . . ?
C11 Ir C5 C10 -61.1(3) . . . . ?
C1 Ir C5 C10 -122.3(4) . . . . ?
C2 Ir C5 C10 -160.5(3) . . . . ?
C3 Ir C5 C10 156.7(3) . . . . ?
C4 Ir C5 C10 120.7(4) . . . . ?
Cl Ir C5 C10 125.3(2) . . . . ?
N2 Ir C11 C12 175.0(3) . . . . ?
C1 Ir C11 C12 -59.7(3) . . . . ?
C2 Ir C11 C12 -20.0(3) . . . . ?
C5 Ir C11 C12 -93.6(3) . . . . ?
C3 Ir C11 C12 -1.2(4) . . . . ?
C4 Ir C11 C12 -89.9(4) . . . . ?
Cl Ir C11 C12 83.4(3) . . . . ?
N2 Ir C11 C15 3.1(2) . . . . ?
C1 Ir C11 C15 128.4(2) . . . . ?
C2 Ir C11 C15 168.1(2) . . . . ?
C5 Ir C11 C15 94.5(2) . . . . ?
C3 Ir C11 C15 -173.10(19) . . . . ?
C4 Ir C11 C15 98.2(4) . . . . ?
Cl Ir C11 C15 -88.5(2) . . . . ?
C15 C11 C12 C13 -1.3(4) . . . . ?
Ir C11 C12 C13 -173.4(2) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 N1 1.1(4) . . . . ?
C13 C14 N1 C15 -0.6(4) . . . . ?
C13 C14 N1 C16 177.4(3) . . . . ?
C14 N1 C15 C11 -1.0(4) . . . . ?
C16 N1 C15 C11 -178.9(3) . . . . ?
C14 N1 C15 C17 178.4(3) . . . . ?
C16 N1 C15 C17 0.5(4) . . . . ?
C12 C11 C15 N1 1.9(4) . . . . ?
Ir C11 C15 N1 174.9(2) . . . . ?
C12 C11 C15 C17 -177.5(2) . . . . ?
Ir C11 C15 C17 -4.5(3) . . . . ?
N1 C15 C17 N2 -176.0(2) . . . . ?
C11 C15 C17 N2 3.4(3) . . . . ?
N1 C15 C17 C18 12.0(6) . . . . ?
C11 C15 C17 C18 -168.6(4) . . . . ?
N2 C17 C18 N4 0.3(3) . . . . ?
C15 C17 C18 N4 172.6(3) . . . . ?
C18 C17 N2 N3 -0.8(3) . . . . ?
C15 C17 N2 N3 -175.6(2) . . . . ?
C18 C17 N2 Ir 173.95(18) . . . . ?
C15 C17 N2 Ir -0.9(3) . . . . ?
C11 Ir N2 N3 172.6(3) . . . . ?
C1 Ir N2 N3 78.7(3) . . . . ?
C2 Ir N2 N3 52.0(5) . . . . ?
C5 Ir N2 N3 49.3(3) . . . . ?
C3 Ir N2 N3 -10.4(3) . . . . ?
C4 Ir N2 N3 10.6(3) . . . . ?
Cl Ir N2 N3 -104.0(2) . . . . ?
C11 Ir N2 C17 -1.1(2) . . . . ?
C1 Ir N2 C17 -95.1(2) . . . . ?
C2 Ir N2 C17 -121.7(4) . . . . ?
C5 Ir N2 C17 -124.4(2) . . . . ?
C3 Ir N2 C17 175.84(19) . . . . ?
C4 Ir N2 C17 -163.1(2) . . . . ?
Cl Ir N2 C17 82.2(2) . . . . ?
C17 N2 N3 N4 0.9(3) . . . . ?
Ir N2 N3 N4 -173.30(18) . . . . ?
C17 C18 N4 N3 0.3(3) . . . . ?
C17 C18 N4 C19 -177.8(3) . . . . ?
N2 N3 N4 C18 -0.7(3) . . . . ?
N2 N3 N4 C19 177.6(2) . . . . ?
C18 N4 C19 C20 -10.6(5) . . . . ?
N3 N4 C19 C20 171.4(3) . . . . ?
C18 N4 C19 C24 170.5(3) . . . . ?
N3 N4 C19 C24 -7.5(4) . . . . ?
C24 C19 C20 C21 -0.7(5) . . . . ?
N4 C19 C20 C21 -179.6(3) . . . . ?
C19 C20 C21 C22 1.4(5) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C21 C22 C23 C24 -0.9(5) . . . . ?
C20 C19 C24 C23 -0.9(5) . . . . ?
N4 C19 C24 C23 178.0(3) . . . . ?
C22 C23 C24 C19 1.7(5) . . . . ?
C31 B C25 C26 -28.8(4) . . . . ?
C37 B C25 C26 93.0(3) . . . . ?
C43 B C25 C26 -144.8(3) . . . . ?
C31 B C25 C30 161.1(3) . . . . ?
C37 B C25 C30 -77.1(3) . . . . ?
C43 B C25 C30 45.1(4) . . . . ?
C30 C25 C26 C27 0.6(5) . . . . ?
B C25 C26 C27 -170.0(3) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
C26 C27 C28 C29 -0.1(5) . . . . ?
C27 C28 C29 C30 0.5(5) . . . . ?
C28 C29 C30 C25 -0.3(5) . . . . ?
C26 C25 C30 C29 -0.2(5) . . . . ?
B C25 C30 C29 170.5(3) . . . . ?
C25 B C31 C32 128.0(3) . . . . ?
C37 B C31 C32 13.4(4) . . . . ?
C43 B C31 C32 -110.1(3) . . . . ?
C25 B C31 C36 -57.5(3) . . . . ?
C37 B C31 C36 -172.1(2) . . . . ?
C43 B C31 C36 64.4(3) . . . . ?
C36 C31 C32 C33 1.5(4) . . . . ?
B C31 C32 C33 176.2(3) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C32 C33 C34 C35 -0.9(5) . . . . ?
C33 C34 C35 C36 2.3(4) . . . . ?
C34 C35 C36 C31 -1.9(4) . . . . ?
C32 C31 C36 C35 0.0(4) . . . . ?
B C31 C36 C35 -175.1(3) . . . . ?
C25 B C37 C38 98.4(3) . . . . ?
C31 B C37 C38 -141.7(3) . . . . ?
C43 B C37 C38 -23.8(4) . . . . ?
C25 B C37 C42 -72.9(3) . . . . ?
C31 B C37 C42 47.0(4) . . . . ?
C43 B C37 C42 164.9(3) . . . . ?
C42 C37 C38 C39 -0.4(4) . . . . ?
B C37 C38 C39 -172.0(3) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C38 C39 C40 C41 -0.7(5) . . . . ?
C39 C40 C41 C42 0.7(5) . . . . ?
C40 C41 C42 C37 -0.6(5) . . . . ?
C38 C37 C42 C41 0.4(4) . . . . ?
B C37 C42 C41 172.3(3) . . . . ?
C25 B C43 C44 18.9(4) . . . . ?
C31 B C43 C44 -101.6(3) . . . . ?
C37 B C43 C44 134.6(3) . . . . ?
C25 B C43 C48 -169.7(3) . . . . ?
C31 B C43 C48 69.8(3) . . . . ?
C37 B C43 C48 -54.0(4) . . . . ?
C48 C43 C44 C45 1.1(5) . . . . ?
B C43 C44 C45 172.9(3) . . . . ?
C43 C44 C45 C46 -1.2(5) . . . . ?
C44 C45 C46 C47 0.5(5) . . . . ?
C45 C46 C47 C48 0.3(6) . . . . ?
C46 C47 C48 C43 -0.3(5) . . . . ?
C44 C43 C48 C47 -0.4(5) . . . . ?
B C43 C48 C47 -172.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        24.79
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 850694'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_alb60(3)
#TrackingRef 'alb25pub.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H25 Cl Ir N4, C F3 O3 S'
_chemical_formula_sum            'C20 H25 Cl F3 Ir N4 O3 S'
_chemical_formula_weight         686.15

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1397(3)
_cell_length_b                   12.0802(4)
_cell_length_c                   12.1711(4)
_cell_angle_alpha                93.308(2)
_cell_angle_beta                 98.055(3)
_cell_angle_gamma                96.258(3)
_cell_volume                     1174.66(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23992
_cell_measurement_theta_min      3.3836
_cell_measurement_theta_max      29.7225

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2045
_exptl_crystal_size_mid          0.1599
_exptl_crystal_size_min          0.1138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_exptl_absorpt_coefficient_mu    5.940
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31288
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         29.79
_reflns_number_total             6061
_reflns_number_gt                5856
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0200P)²+2.5822P] where P=(Fo²+2Fc²)/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         6061
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0494
_refine_ls_wR_factor_gt          0.0488
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.003
_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
Ir Ir 0.595556(11) 0.739766(8) 0.754674(8) 0.01017(4) Uani 1 1 d . . .
Cl Cl 0.79855(8) 0.76156(5) 0.92017(5) 0.01504(12) Uani 1 1 d . . .
C1 C 0.7459(3) 0.6331(2) 0.6605(2) 0.0135(5) Uani 1 1 d . . .
C2 C 0.7543(3) 0.7476(2) 0.6267(2) 0.0150(5) Uani 1 1 d . . .
C3 C 0.5878(4) 0.7648(2) 0.5796(2) 0.0178(5) Uani 1 1 d . . .
C4 C 0.4763(3) 0.6681(2) 0.5944(2) 0.0168(5) Uani 1 1 d . . .
C5 C 0.5774(3) 0.5850(2) 0.6419(2) 0.0147(5) Uani 1 1 d . . .
C6 C 0.8956(3) 0.5793(2) 0.7068(2) 0.0182(5) Uani 1 1 d . . .
H6A H 0.8592 0.5046 0.7283 0.027 Uiso 1 1 calc R . .
H6B H 0.9560 0.6249 0.7723 0.027 Uiso 1 1 calc R . .
H6C H 0.9694 0.5733 0.6503 0.027 Uiso 1 1 calc R . .
C7 C 0.9124(4) 0.8249(3) 0.6275(3) 0.0215(6) Uani 1 1 d . . .
H7A H 0.9590 0.8097 0.5589 0.032 Uiso 1 1 calc R . .
H7B H 0.9936 0.8129 0.6919 0.032 Uiso 1 1 calc R . .
H7C H 0.8876 0.9024 0.6322 0.032 Uiso 1 1 calc R . .
C8 C 0.5394(4) 0.8645(3) 0.5203(3) 0.0254(7) Uani 1 1 d . . .
H8A H 0.6232 0.9288 0.5451 0.038 Uiso 1 1 calc R . .
H8B H 0.4302 0.8815 0.5372 0.038 Uiso 1 1 calc R . .
H8C H 0.5332 0.8483 0.4399 0.038 Uiso 1 1 calc R . .
C9 C 0.2921(4) 0.6483(3) 0.5541(3) 0.0256(7) Uani 1 1 d . . .
H9A H 0.2451 0.7196 0.5566 0.038 Uiso 1 1 calc R . .
H9B H 0.2383 0.5977 0.6020 0.038 Uiso 1 1 calc R . .
H9C H 0.2727 0.6148 0.4775 0.038 Uiso 1 1 calc R . .
C10 C 0.5065(4) 0.4705(2) 0.6658(2) 0.0203(6) Uani 1 1 d . . .
H10A H 0.5970 0.4300 0.6986 0.030 Uiso 1 1 calc R . .
H10B H 0.4502 0.4298 0.5963 0.030 Uiso 1 1 calc R . .
H10C H 0.4260 0.4768 0.7179 0.030 Uiso 1 1 calc R . .
C11 C 0.5150(3) 0.8877(2) 0.7992(2) 0.0119(5) Uani 1 1 d . . .
C12 C 0.5708(3) 0.9946(2) 0.7712(2) 0.0151(5) Uani 1 1 d . . .
H12 H 0.6608 1.0039 0.7293 0.018 Uiso 1 1 calc R . .
C13 C 0.4970(3) 1.0877(2) 0.8036(2) 0.0164(5) Uani 1 1 d . . .
H13 H 0.5379 1.1598 0.7846 0.020 Uiso 1 1 calc R . .
C14 C 0.3649(3) 1.0753(2) 0.8629(2) 0.0147(5) Uani 1 1 d . . .
H14 H 0.3120 1.1384 0.8828 0.018 Uiso 1 1 calc R . .
N1 N 0.3106(3) 0.97330(18) 0.89288(18) 0.0124(4) Uani 1 1 d . . .
C15 C 0.1654(3) 0.9621(2) 0.9531(2) 0.0166(5) Uani 1 1 d . . .
H15A H 0.0800 0.9046 0.9136 0.025 Uiso 1 1 calc R . .
H15B H 0.1193 1.0335 0.9573 0.025 Uiso 1 1 calc R . .
H15C H 0.2005 0.9406 1.0285 0.025 Uiso 1 1 calc R . .
C16 C 0.3851(3) 0.8823(2) 0.8650(2) 0.0104(5) Uani 1 1 d . . .
C17 C 0.3389(3) 0.7725(2) 0.9024(2) 0.0114(5) Uani 1 1 d . . .
C18 C 0.2464(3) 0.7207(2) 0.9760(2) 0.0146(5) Uani 1 1 d . . .
H18 H 0.1728 0.7525 1.0194 0.018 Uiso 1 1 calc R . .
N2 N 0.4254(3) 0.69313(18) 0.85959(18) 0.0115(4) Uani 1 1 d . . .
N3 N 0.3929(3) 0.59718(19) 0.90135(19) 0.0137(4) Uani 1 1 d . . .
N4 N 0.2840(3) 0.61473(19) 0.97210(19) 0.0138(4) Uani 1 1 d . . .
C19 C 0.2272(4) 0.5229(2) 1.0358(3) 0.0206(6) Uani 1 1 d . . .
H19A H 0.1575 0.5499 1.0886 0.031 Uiso 1 1 calc R . .
H19B H 0.3242 0.4941 1.0765 0.031 Uiso 1 1 calc R . .
H19C H 0.1618 0.4631 0.9849 0.031 Uiso 1 1 calc R . .
O1 O 1.1374(3) 0.8605(2) 0.37142(19) 0.0306(5) Uani 1 1 d . . .
O2 O 1.0353(3) 0.8458(2) 0.1747(2) 0.0315(5) Uani 1 1 d . . .
O3 O 1.2022(3) 0.7093(2) 0.2543(2) 0.0354(6) Uani 1 1 d . . .
S S 1.08771(10) 0.78981(6) 0.27161(6) 0.02122(15) Uani 1 1 d . . .
C20 C 0.9018(4) 0.7056(3) 0.2978(3) 0.0267(7) Uani 1 1 d . . .
F1 F 0.9321(3) 0.64709(17) 0.38640(17) 0.0330(4) Uani 1 1 d . . .
F2 F 0.7821(3) 0.7672(2) 0.3162(2) 0.0548(7) Uani 1 1 d . . .
F3 F 0.8437(4) 0.6314(3) 0.2120(2) 0.0656(9) Uani 1 1 d . . .


_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
Ir C11 2.040(3) . ?
Ir N2 2.068(2) . ?
Ir C4 2.142(3) . ?
Ir C2 2.158(3) . ?
Ir C3 2.162(3) . ?
Ir C5 2.233(3) . ?
Ir C1 2.245(2) . ?
Ir Cl 2.4016(6) . ?
C1 C5 1.413(4) . ?
C1 C2 1.462(4) . ?
C1 C6 1.499(4) . ?
C2 C3 1.438(4) . ?
C2 C7 1.503(4) . ?
C3 C4 1.436(4) . ?
C3 C8 1.500(4) . ?
C4 C5 1.460(4) . ?
C4 C9 1.499(4) . ?
C5 C10 1.500(4) . ?
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 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.399(4) . ?
C11 C16 1.411(3) . ?
C12 C13 1.395(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 N1 1.351(3) . ?
C14 H14 0.9500 . ?
N1 C16 1.360(3) . ?
N1 C15 1.474(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.454(4) . ?
C17 N2 1.371(3) . ?
C17 C18 1.383(4) . ?
C18 N4 1.348(3) . ?
C18 H18 0.9500 . ?
N2 N3 1.308(3) . ?
N3 N4 1.344(3) . ?
N4 C19 1.460(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O1 S 1.427(2) . ?
O2 S 1.430(2) . ?
O3 S 1.445(2) . ?
S C20 1.807(3) . ?
C20 F2 1.324(4) . ?
C20 F1 1.332(4) . ?
C20 F3 1.333(4) . ?

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
C11 Ir N2 77.23(9) . . ?
C11 Ir C4 113.15(10) . . ?
N2 Ir C4 103.76(10) . . ?
C11 Ir C2 114.87(10) . . ?
N2 Ir C2 165.96(10) . . ?
C4 Ir C2 65.63(11) . . ?
C11 Ir C3 96.76(10) . . ?
N2 Ir C3 136.73(10) . . ?
C4 Ir C3 38.96(11) . . ?
C2 Ir C3 38.87(10) . . ?
C11 Ir C5 151.61(10) . . ?
N2 Ir C5 101.64(9) . . ?
C4 Ir C5 38.93(10) . . ?
C2 Ir C5 64.31(10) . . ?
C3 Ir C5 64.27(10) . . ?
C11 Ir C1 153.48(10) . . ?
N2 Ir C1 129.25(9) . . ?
C4 Ir C1 63.85(10) . . ?
C2 Ir C1 38.73(10) . . ?
C3 Ir C1 63.80(10) . . ?
C5 Ir C1 36.78(10) . . ?
C11 Ir Cl 89.77(7) . . ?
N2 Ir Cl 85.18(6) . . ?
C4 Ir Cl 156.60(7) . . ?
C2 Ir Cl 101.37(8) . . ?
C3 Ir Cl 138.02(8) . . ?
C5 Ir Cl 118.54(7) . . ?
C1 Ir Cl 93.64(7) . . ?
C5 C1 C2 108.8(2) . . ?
C5 C1 C6 127.3(3) . . ?
C2 C1 C6 123.9(2) . . ?
C5 C1 Ir 71.17(15) . . ?
C2 C1 Ir 67.44(14) . . ?
C6 C1 Ir 127.26(19) . . ?
C3 C2 C1 106.9(2) . . ?
C3 C2 C7 127.3(3) . . ?
C1 C2 C7 125.3(2) . . ?
C3 C2 Ir 70.72(15) . . ?
C1 C2 Ir 73.82(14) . . ?
C7 C2 Ir 127.04(19) . . ?
C4 C3 C2 108.4(2) . . ?
C4 C3 C8 125.6(3) . . ?
C2 C3 C8 125.9(3) . . ?
C4 C3 Ir 69.77(16) . . ?
C2 C3 Ir 70.41(15) . . ?
C8 C3 Ir 127.7(2) . . ?
C3 C4 C5 107.7(2) . . ?
C3 C4 C9 126.6(3) . . ?
C5 C4 C9 125.2(3) . . ?
C3 C4 Ir 71.27(16) . . ?
C5 C4 Ir 73.89(15) . . ?
C9 C4 Ir 126.80(19) . . ?
C1 C5 C4 107.8(2) . . ?
C1 C5 C10 128.4(3) . . ?
C4 C5 C10 123.8(3) . . ?
C1 C5 Ir 72.06(15) . . ?
C4 C5 Ir 67.18(15) . . ?
C10 C5 Ir 125.62(18) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 115.4(2) . . ?
C12 C11 Ir 128.02(19) . . ?
C16 C11 Ir 116.55(18) . . ?
C13 C12 C11 121.3(2) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
N1 C14 C13 119.8(2) . . ?
N1 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 N1 C16 120.7(2) . . ?
C14 N1 C15 118.5(2) . . ?
C16 N1 C15 120.7(2) . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C11 122.5(2) . . ?
N1 C16 C17 122.6(2) . . ?
C11 C16 C17 114.9(2) . . ?
N2 C17 C18 106.5(2) . . ?
N2 C17 C16 112.0(2) . . ?
C18 C17 C16 141.2(2) . . ?
N4 C18 C17 104.5(2) . . ?
N4 C18 H18 127.8 . . ?
C17 C18 H18 127.8 . . ?
N3 N2 C17 111.1(2) . . ?
N3 N2 Ir 129.64(17) . . ?
C17 N2 Ir 119.00(17) . . ?
N2 N3 N4 105.4(2) . . ?
N3 N4 C18 112.5(2) . . ?
N3 N4 C19 118.7(2) . . ?
C18 N4 C19 128.7(2) . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 S O2 115.14(16) . . ?
O1 S O3 113.48(17) . . ?
O2 S O3 113.94(16) . . ?
O1 S C20 103.75(15) . . ?
O2 S C20 104.97(15) . . ?
O3 S C20 103.87(16) . . ?
F2 C20 F1 107.1(3) . . ?
F2 C20 F3 108.8(3) . . ?
F1 C20 F3 106.4(3) . . ?
F2 C20 S 111.9(2) . . ?
F1 C20 S 111.8(2) . . ?
F3 C20 S 110.6(2) . . ?

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
C11 Ir C1 C5 -127.6(2) . . . . ?
N2 Ir C1 C5 48.9(2) . . . . ?
C4 Ir C1 C5 -37.75(16) . . . . ?
C2 Ir C1 C5 -120.7(2) . . . . ?
C3 Ir C1 C5 -81.37(18) . . . . ?
Cl Ir C1 C5 135.61(15) . . . . ?
C11 Ir C1 C2 -6.9(3) . . . . ?
N2 Ir C1 C2 169.58(15) . . . . ?
C4 Ir C1 C2 82.96(18) . . . . ?
C3 Ir C1 C2 39.34(16) . . . . ?
C5 Ir C1 C2 120.7(2) . . . . ?
Cl Ir C1 C2 -103.68(15) . . . . ?
C11 Ir C1 C6 109.4(3) . . . . ?
N2 Ir C1 C6 -74.2(3) . . . . ?
C4 Ir C1 C6 -160.8(3) . . . . ?
C2 Ir C1 C6 116.3(3) . . . . ?
C3 Ir C1 C6 155.6(3) . . . . ?
C5 Ir C1 C6 -123.0(3) . . . . ?
Cl Ir C1 C6 12.6(2) . . . . ?
C5 C1 C2 C3 -4.1(3) . . . . ?
C6 C1 C2 C3 175.9(2) . . . . ?
Ir C1 C2 C3 -63.41(18) . . . . ?
C5 C1 C2 C7 -176.5(3) . . . . ?
C6 C1 C2 C7 3.5(4) . . . . ?
Ir C1 C2 C7 124.3(3) . . . . ?
C5 C1 C2 Ir 59.28(18) . . . . ?
C6 C1 C2 Ir -120.7(2) . . . . ?
C11 Ir C2 C3 -68.39(18) . . . . ?
N2 Ir C2 C3 79.7(4) . . . . ?
C4 Ir C2 C3 37.02(17) . . . . ?
C5 Ir C2 C3 80.15(18) . . . . ?
C1 Ir C2 C3 115.0(2) . . . . ?
Cl Ir C2 C3 -163.48(15) . . . . ?
C11 Ir C2 C1 176.62(15) . . . . ?
N2 Ir C2 C1 -35.3(5) . . . . ?
C4 Ir C2 C1 -77.96(17) . . . . ?
C3 Ir C2 C1 -115.0(2) . . . . ?
C5 Ir C2 C1 -34.83(15) . . . . ?
Cl Ir C2 C1 81.53(15) . . . . ?
C11 Ir C2 C7 54.3(3) . . . . ?
N2 Ir C2 C7 -157.5(3) . . . . ?
C4 Ir C2 C7 159.7(3) . . . . ?
C3 Ir C2 C7 122.7(3) . . . . ?
C5 Ir C2 C7 -157.1(3) . . . . ?
C1 Ir C2 C7 -122.3(3) . . . . ?
Cl Ir C2 C7 -40.8(2) . . . . ?
C1 C2 C3 C4 5.8(3) . . . . ?
C7 C2 C3 C4 178.0(3) . . . . ?
Ir C2 C3 C4 -59.64(18) . . . . ?
C1 C2 C3 C8 -171.5(3) . . . . ?
C7 C2 C3 C8 0.6(5) . . . . ?
Ir C2 C3 C8 123.0(3) . . . . ?
C1 C2 C3 Ir 65.49(17) . . . . ?
C7 C2 C3 Ir -122.4(3) . . . . ?
C11 Ir C3 C4 -118.89(16) . . . . ?
N2 Ir C3 C4 -40.4(2) . . . . ?
C2 Ir C3 C4 119.3(2) . . . . ?
C5 Ir C3 C4 38.98(15) . . . . ?
C1 Ir C3 C4 80.06(17) . . . . ?
Cl Ir C3 C4 143.88(13) . . . . ?
C11 Ir C3 C2 121.85(17) . . . . ?
N2 Ir C3 C2 -159.61(15) . . . . ?
C4 Ir C3 C2 -119.3(2) . . . . ?
C5 Ir C3 C2 -80.28(17) . . . . ?
C1 Ir C3 C2 -39.20(16) . . . . ?
Cl Ir C3 C2 24.6(2) . . . . ?
C11 Ir C3 C8 1.1(3) . . . . ?
N2 Ir C3 C8 79.6(3) . . . . ?
C4 Ir C3 C8 119.9(3) . . . . ?
C2 Ir C3 C8 -120.8(3) . . . . ?
C5 Ir C3 C8 158.9(3) . . . . ?
C1 Ir C3 C8 -160.0(3) . . . . ?
Cl Ir C3 C8 -96.2(3) . . . . ?
C2 C3 C4 C5 -5.4(3) . . . . ?
C8 C3 C4 C5 172.0(3) . . . . ?
Ir C3 C4 C5 -65.42(18) . . . . ?
C2 C3 C4 C9 -177.5(3) . . . . ?
C8 C3 C4 C9 -0.2(4) . . . . ?
Ir C3 C4 C9 122.4(3) . . . . ?
C2 C3 C4 Ir 60.04(19) . . . . ?
C8 C3 C4 Ir -122.6(3) . . . . ?
C11 Ir C4 C3 71.02(17) . . . . ?
N2 Ir C4 C3 152.81(15) . . . . ?
C2 Ir C4 C3 -36.94(15) . . . . ?
C5 Ir C4 C3 -115.6(2) . . . . ?
C1 Ir C4 C3 -79.92(16) . . . . ?
Cl Ir C4 C3 -96.8(2) . . . . ?
C11 Ir C4 C5 -173.37(15) . . . . ?
N2 Ir C4 C5 -91.58(16) . . . . ?
C2 Ir C4 C5 78.66(16) . . . . ?
C3 Ir C4 C5 115.6(2) . . . . ?
C1 Ir C4 C5 35.69(15) . . . . ?
Cl Ir C4 C5 18.8(3) . . . . ?
C11 Ir C4 C9 -51.1(3) . . . . ?
N2 Ir C4 C9 30.7(3) . . . . ?
C2 Ir C4 C9 -159.1(3) . . . . ?
C3 Ir C4 C9 -122.1(3) . . . . ?
C5 Ir C4 C9 122.2(3) . . . . ?
C1 Ir C4 C9 157.9(3) . . . . ?
Cl Ir C4 C9 141.0(2) . . . . ?
C2 C1 C5 C4 0.8(3) . . . . ?
C6 C1 C5 C4 -179.2(3) . . . . ?
Ir C1 C5 C4 57.86(17) . . . . ?
C2 C1 C5 C10 -178.6(3) . . . . ?
C6 C1 C5 C10 1.4(4) . . . . ?
Ir C1 C5 C10 -121.6(3) . . . . ?
C2 C1 C5 Ir -57.01(18) . . . . ?
C6 C1 C5 Ir 123.0(3) . . . . ?
C3 C4 C5 C1 2.8(3) . . . . ?
C9 C4 C5 C1 175.1(3) . . . . ?
Ir C4 C5 C1 -60.92(18) . . . . ?
C3 C4 C5 C10 -177.7(2) . . . . ?
C9 C4 C5 C10 -5.4(4) . . . . ?
Ir C4 C5 C10 118.6(2) . . . . ?
C3 C4 C5 Ir 63.70(18) . . . . ?
C9 C4 C5 Ir -124.0(3) . . . . ?
C11 Ir C5 C1 131.9(2) . . . . ?
N2 Ir C5 C1 -143.45(16) . . . . ?
C4 Ir C5 C1 119.0(2) . . . . ?
C2 Ir C5 C1 36.65(16) . . . . ?
C3 Ir C5 C1 80.00(17) . . . . ?
Cl Ir C5 C1 -52.63(17) . . . . ?
C11 Ir C5 C4 12.9(3) . . . . ?
N2 Ir C5 C4 97.55(16) . . . . ?
C2 Ir C5 C4 -82.35(17) . . . . ?
C3 Ir C5 C4 -39.00(16) . . . . ?
C1 Ir C5 C4 -119.0(2) . . . . ?
Cl Ir C5 C4 -171.63(13) . . . . ?
C11 Ir C5 C10 -103.3(3) . . . . ?
N2 Ir C5 C10 -18.6(3) . . . . ?
C4 Ir C5 C10 -116.2(3) . . . . ?
C2 Ir C5 C10 161.5(3) . . . . ?
C3 Ir C5 C10 -155.2(3) . . . . ?
C1 Ir C5 C10 124.8(3) . . . . ?
Cl Ir C5 C10 72.2(2) . . . . ?
N2 Ir C11 C12 176.1(3) . . . . ?
C4 Ir C11 C12 -84.3(3) . . . . ?
C2 Ir C11 C12 -11.5(3) . . . . ?
C3 Ir C11 C12 -47.5(3) . . . . ?
C5 Ir C11 C12 -93.0(3) . . . . ?
C1 Ir C11 C12 -6.8(4) . . . . ?
Cl Ir C11 C12 91.0(2) . . . . ?
N2 Ir C11 C16 -5.02(19) . . . . ?
C4 Ir C11 C16 94.7(2) . . . . ?
C2 Ir C11 C16 167.43(18) . . . . ?
C3 Ir C11 C16 131.4(2) . . . . ?
C5 Ir C11 C16 85.9(3) . . . . ?
C1 Ir C11 C16 172.17(19) . . . . ?
Cl Ir C11 C16 -90.12(19) . . . . ?
C16 C11 C12 C13 -2.3(4) . . . . ?
Ir C11 C12 C13 176.7(2) . . . . ?
C11 C12 C13 C14 -1.0(4) . . . . ?
C12 C13 C14 N1 2.2(4) . . . . ?
C13 C14 N1 C16 0.0(4) . . . . ?
C13 C14 N1 C15 -178.0(3) . . . . ?
C14 N1 C16 C11 -3.5(4) . . . . ?
C15 N1 C16 C11 174.4(2) . . . . ?
C14 N1 C16 C17 175.4(2) . . . . ?
C15 N1 C16 C17 -6.7(4) . . . . ?
C12 C11 C16 N1 4.5(4) . . . . ?
Ir C11 C16 N1 -174.55(19) . . . . ?
C12 C11 C16 C17 -174.5(2) . . . . ?
Ir C11 C16 C17 6.5(3) . . . . ?
N1 C16 C17 N2 177.2(2) . . . . ?
C11 C16 C17 N2 -3.9(3) . . . . ?
N1 C16 C17 C18 -11.0(5) . . . . ?
C11 C16 C17 C18 168.0(3) . . . . ?
N2 C17 C18 N4 0.1(3) . . . . ?
C16 C17 C18 N4 -172.0(3) . . . . ?
C18 C17 N2 N3 0.0(3) . . . . ?
C16 C17 N2 N3 174.6(2) . . . . ?
C18 C17 N2 Ir -175.03(17) . . . . ?
C16 C17 N2 Ir -0.4(3) . . . . ?
C11 Ir N2 N3 -171.0(2) . . . . ?
C4 Ir N2 N3 77.9(2) . . . . ?
C2 Ir N2 N3 38.4(5) . . . . ?
C3 Ir N2 N3 102.7(2) . . . . ?
C5 Ir N2 N3 38.0(2) . . . . ?
C1 Ir N2 N3 10.6(3) . . . . ?
Cl Ir N2 N3 -80.1(2) . . . . ?
C11 Ir N2 C17 2.92(19) . . . . ?
C4 Ir N2 C17 -108.2(2) . . . . ?
C2 Ir N2 C17 -147.7(4) . . . . ?
C3 Ir N2 C17 -83.4(2) . . . . ?
C5 Ir N2 C17 -148.04(19) . . . . ?
C1 Ir N2 C17 -175.45(18) . . . . ?
Cl Ir N2 C17 93.79(19) . . . . ?
C17 N2 N3 N4 0.0(3) . . . . ?
Ir N2 N3 N4 174.28(17) . . . . ?
N2 N3 N4 C18 0.1(3) . . . . ?
N2 N3 N4 C19 -177.9(2) . . . . ?
C17 C18 N4 N3 -0.1(3) . . . . ?
C17 C18 N4 C19 177.6(3) . . . . ?
O1 S C20 F2 60.9(3) . . . . ?
O2 S C20 F2 -60.3(3) . . . . ?
O3 S C20 F2 179.7(3) . . . . ?
O1 S C20 F1 -59.3(3) . . . . ?
O2 S C20 F1 179.5(2) . . . . ?
O3 S C20 F1 59.6(3) . . . . ?
O1 S C20 F3 -177.7(3) . . . . ?
O2 S C20 F3 61.1(3) . . . . ?
O3 S C20 F3 -58.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.902
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.742
_refine_diff_density_min         -1.729
_refine_diff_density_rms         0.120
_database_code_depnum_ccdc_archive 'CCDC 850695'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_alb68(8)
#TrackingRef 'alb25pub.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H30 Ir N5, 2 (C F3 O3 S)'
_chemical_formula_sum            'C24 H30 F6 Ir N5 O6 S2'
_chemical_formula_weight         854.85

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9198(2)
_cell_length_b                   12.2357(3)
_cell_length_c                   14.1911(3)
_cell_angle_alpha                88.964(2)
_cell_angle_beta                 72.328(2)
_cell_angle_gamma                67.558(2)
_cell_volume                     1507.50(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    57755
_cell_measurement_theta_min      3.3486
_cell_measurement_theta_max      33.0735

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.1696
_exptl_crystal_size_mid          0.1423
_exptl_crystal_size_min          0.1143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    4.652
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            96089
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         33.15
_reflns_number_total             10778
_reflns_number_gt                10180
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0136P)²+0.9585P] where P=(Fo²+2Fc²)/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         10778
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0172
_refine_ls_wR_factor_ref         0.0374
_refine_ls_wR_factor_gt          0.0364
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.722389(6) 0.861047(5) 0.675864(4) 0.01141(2) Uani 1 1 d . . .
C1 C 0.69632(17) 0.97143(13) 0.54890(11) 0.0156(3) Uani 1 1 d . . .
C2 C 0.73578(17) 0.85206(14) 0.51426(11) 0.0157(3) Uani 1 1 d . . .
C3 C 0.61914(18) 0.81426(14) 0.57755(11) 0.0167(3) Uani 1 1 d . . .
C4 C 0.50171(17) 0.91729(14) 0.64440(11) 0.0168(3) Uani 1 1 d . . .
C5 C 0.55137(17) 1.01269(13) 0.63003(11) 0.0165(3) Uani 1 1 d . . .
C6 C 0.7840(2) 1.04798(16) 0.50863(13) 0.0233(3) Uani 1 1 d . . .
H6A H 0.8850 0.9987 0.4616 0.035 Uiso 1 1 calc R . .
H6B H 0.7977 1.0853 0.5636 0.035 Uiso 1 1 calc R . .
H6C H 0.7263 1.1098 0.4744 0.035 Uiso 1 1 calc R . .
C7 C 0.86569(19) 0.77972(17) 0.42455(12) 0.0243(3) Uani 1 1 d . . .
H7A H 0.8326 0.7951 0.3655 0.036 Uiso 1 1 calc R . .
H7B H 0.8960 0.6950 0.4334 0.036 Uiso 1 1 calc R . .
H7C H 0.9536 0.8017 0.4160 0.036 Uiso 1 1 calc R . .
C8 C 0.6072(2) 0.69761(16) 0.56284(14) 0.0260(3) Uani 1 1 d . . .
H8A H 0.5467 0.6813 0.6259 0.039 Uiso 1 1 calc R . .
H8B H 0.7106 0.6340 0.5404 0.039 Uiso 1 1 calc R . .
H8C H 0.5566 0.7013 0.5126 0.039 Uiso 1 1 calc R . .
C9 C 0.35312(19) 0.92087(18) 0.71584(13) 0.0263(4) Uani 1 1 d . . .
H9A H 0.3117 0.9870 0.7683 0.039 Uiso 1 1 calc R . .
H9B H 0.3715 0.8458 0.7456 0.039 Uiso 1 1 calc R . .
H9C H 0.2790 0.9321 0.6802 0.039 Uiso 1 1 calc R . .
C10 C 0.4686(2) 1.13712(14) 0.68208(13) 0.0234(3) Uani 1 1 d . . .
H10A H 0.4245 1.1913 0.6376 0.035 Uiso 1 1 calc R . .
H10B H 0.5413 1.1617 0.7004 0.035 Uiso 1 1 calc R . .
H10C H 0.3859 1.1395 0.7423 0.035 Uiso 1 1 calc R . .
C11 C 0.63258(16) 0.82577(13) 0.81755(10) 0.0132(2) Uani 1 1 d . . .
C12 C 0.50361(17) 0.90852(14) 0.88912(11) 0.0167(3) Uani 1 1 d . . .
H12 H 0.4561 0.9871 0.8737 0.020 Uiso 1 1 calc R . .
C13 C 0.44400(18) 0.87737(15) 0.98247(12) 0.0204(3) Uani 1 1 d . . .
H13 H 0.3587 0.9348 1.0316 0.024 Uiso 1 1 calc R . .
C14 C 0.50987(18) 0.76263(15) 1.00278(12) 0.0201(3) Uani 1 1 d . . .
H14 H 0.4657 0.7398 1.0651 0.024 Uiso 1 1 calc R . .
N1 N 0.63704(15) 0.68110(12) 0.93545(9) 0.0162(2) Uani 1 1 d . . .
C15 C 0.6936(2) 0.55933(14) 0.96439(12) 0.0217(3) Uani 1 1 d . . .
H15A H 0.7250 0.5015 0.9070 0.032 Uiso 1 1 calc R . .
H15B H 0.6113 0.5494 1.0184 0.032 Uiso 1 1 calc R . .
H15C H 0.7820 0.5463 0.9870 0.032 Uiso 1 1 calc R . .
C16 C 0.70361(17) 0.71189(13) 0.84630(11) 0.0138(2) Uani 1 1 d . . .
C17 C 0.85162(17) 0.64377(12) 0.77073(11) 0.0138(2) Uani 1 1 d . . .
C18 C 0.88357(17) 0.70468(13) 0.68822(11) 0.0146(3) Uani 1 1 d . . .
N2 N 0.98165(15) 0.54267(11) 0.75889(10) 0.0168(2) Uani 1 1 d . . .
C19 C 1.0240(2) 0.44093(14) 0.81652(13) 0.0220(3) Uani 1 1 d . . .
H19A H 1.1312 0.3867 0.7834 0.033 Uiso 1 1 calc R . .
H19B H 0.9563 0.3986 0.8209 0.033 Uiso 1 1 calc R . .
H19C H 1.0126 0.4697 0.8836 0.033 Uiso 1 1 calc R . .
N3 N 1.09185(16) 0.53659(12) 0.67621(10) 0.0206(3) Uani 1 1 d . . .
N4 N 1.03107(15) 0.63553(12) 0.63558(10) 0.0187(2) Uani 1 1 d . . .
C20 C 1.1315(2) 0.65850(17) 0.54557(13) 0.0278(4) Uani 1 1 d . . .
H20A H 1.2345 0.6361 0.5513 0.042 Uiso 1 1 calc R . .
H20B H 1.0891 0.7433 0.5372 0.042 Uiso 1 1 calc R . .
H20C H 1.1385 0.6115 0.4878 0.042 Uiso 1 1 calc R . .
N5 N 0.82089(14) 0.95014(11) 0.73324(9) 0.0153(2) Uani 1 1 d . . .
C21 C 0.86730(17) 1.00632(14) 0.76701(11) 0.0169(3) Uani 1 1 d . . .
C22 C 0.92586(19) 1.07735(15) 0.81171(13) 0.0212(3) Uani 1 1 d . . .
H22A H 0.8423 1.1543 0.8419 0.032 Uiso 1 1 calc R . .
H22B H 1.0085 1.0902 0.7603 0.032 Uiso 1 1 calc R . .
H22C H 0.9661 1.0353 0.8630 0.032 Uiso 1 1 calc R . .
O1 O 0.77284(14) 0.44874(11) 0.69047(9) 0.0241(2) Uani 1 1 d . . .
O2 O 0.66412(16) 0.36113(12) 0.83358(9) 0.0286(3) Uani 1 1 d . . .
O3 O 0.74635(14) 0.26201(10) 0.66713(9) 0.0236(2) Uani 1 1 d . . .
S1 S 0.69284(4) 0.37243(3) 0.72835(3) 0.01617(7) Uani 1 1 d . . .
C23 C 0.5000(2) 0.45498(16) 0.72109(15) 0.0271(4) Uani 1 1 d . . .
F1 F 0.40510(13) 0.40195(12) 0.76472(11) 0.0412(3) Uani 1 1 d . . .
F2 F 0.50188(14) 0.46391(13) 0.62679(10) 0.0425(3) Uani 1 1 d . . .
F3 F 0.44039(15) 0.56468(11) 0.76682(11) 0.0456(3) Uani 1 1 d . . .
O4 O -0.10435(15) 0.81344(12) 1.10617(9) 0.0268(3) Uani 1 1 d . . .
O5 O -0.18170(15) 0.86938(12) 0.95886(11) 0.0286(3) Uani 1 1 d . . .
O6 O -0.06857(17) 0.66062(12) 0.98295(11) 0.0303(3) Uani 1 1 d . . .
S2 S -0.08469(4) 0.78081(3) 1.00427(3) 0.01745(7) Uani 1 1 d . . .
C24 C 0.10664(19) 0.77477(15) 0.93564(13) 0.0233(3) Uani 1 1 d . . .
F4 F 0.11710(13) 0.87911(10) 0.94686(9) 0.0317(2) Uani 1 1 d . . .
F5 F 0.14017(14) 0.74784(12) 0.83790(9) 0.0405(3) Uani 1 1 d . . .
F6 F 0.21552(13) 0.69364(11) 0.96573(10) 0.0380(3) Uani 1 1 d . . .


_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
Ir C18 2.0175(14) . ?
Ir N5 2.0333(13) . ?
Ir C11 2.0488(14) . ?
Ir C3 2.1605(15) . ?
Ir C4 2.2130(15) . ?
Ir C5 2.2287(15) . ?
Ir C1 2.2506(14) . ?
Ir C2 2.2588(14) . ?
C1 C2 1.414(2) . ?
C1 C5 1.452(2) . ?
C1 C6 1.504(2) . ?
C2 C3 1.457(2) . ?
C2 C7 1.496(2) . ?
C3 C4 1.448(2) . ?
C3 C8 1.500(2) . ?
C4 C5 1.420(2) . ?
C4 C9 1.499(2) . ?
C5 C10 1.502(2) . ?
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 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.397(2) . ?
C11 C16 1.417(2) . ?
C12 C13 1.389(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(2) . ?
C13 H13 0.9500 . ?
C14 N1 1.357(2) . ?
C14 H14 0.9500 . ?
N1 C16 1.3580(19) . ?
N1 C15 1.477(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.464(2) . ?
C17 N2 1.3711(18) . ?
C17 C18 1.397(2) . ?
C18 N4 1.3523(19) . ?
N2 N3 1.3189(19) . ?
N2 C19 1.472(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N3 N4 1.3379(19) . ?
N4 C20 1.460(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N5 C21 1.141(2) . ?
C21 C22 1.457(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O1 S1 1.4420(12) . ?
O2 S1 1.4473(13) . ?
O3 S1 1.4412(12) . ?
S1 C23 1.8253(18) . ?
C23 F3 1.329(2) . ?
C23 F2 1.336(2) . ?
C23 F1 1.337(2) . ?
O4 S2 1.4418(13) . ?
O5 S2 1.4390(13) . ?
O6 S2 1.4446(13) . ?
S2 C24 1.8247(18) . ?
C24 F6 1.3342(19) . ?
C24 F4 1.336(2) . ?
C24 F5 1.340(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 Ir N5 90.09(5) . . ?
C18 Ir C11 76.02(6) . . ?
N5 Ir C11 87.61(5) . . ?
C18 Ir C3 104.26(6) . . ?
N5 Ir C3 159.09(5) . . ?
C11 Ir C3 110.36(6) . . ?
C18 Ir C4 135.63(6) . . ?
N5 Ir C4 133.18(5) . . ?
C11 Ir C4 93.86(6) . . ?
C3 Ir C4 38.65(6) . . ?
C18 Ir C5 167.09(6) . . ?
N5 Ir C5 99.86(5) . . ?
C11 Ir C5 112.35(6) . . ?
C3 Ir C5 64.03(6) . . ?
C4 Ir C5 37.29(6) . . ?
C18 Ir C1 133.43(6) . . ?
N5 Ir C1 95.83(5) . . ?
C11 Ir C1 150.15(6) . . ?
C3 Ir C1 63.26(6) . . ?
C4 Ir C1 62.47(6) . . ?
C5 Ir C1 37.84(5) . . ?
C18 Ir C2 104.88(6) . . ?
N5 Ir C2 123.54(5) . . ?
C11 Ir C2 148.63(6) . . ?
C3 Ir C2 38.41(5) . . ?
C4 Ir C2 63.09(5) . . ?
C5 Ir C2 62.73(5) . . ?
C1 Ir C2 36.56(5) . . ?
C2 C1 C5 109.11(13) . . ?
C2 C1 C6 127.09(14) . . ?
C5 C1 C6 123.78(14) . . ?
C2 C1 Ir 72.03(8) . . ?
C5 C1 Ir 70.26(8) . . ?
C6 C1 Ir 125.20(10) . . ?
C1 C2 C3 107.42(13) . . ?
C1 C2 C7 126.88(14) . . ?
C3 C2 C7 125.54(14) . . ?
C1 C2 Ir 71.41(8) . . ?
C3 C2 Ir 67.14(8) . . ?
C7 C2 Ir 130.17(11) . . ?
C4 C3 C2 107.30(13) . . ?
C4 C3 C8 125.83(15) . . ?
C2 C3 C8 125.88(14) . . ?
C4 C3 Ir 72.64(8) . . ?
C2 C3 Ir 74.45(8) . . ?
C8 C3 Ir 127.36(11) . . ?
C5 C4 C3 108.47(13) . . ?
C5 C4 C9 126.50(15) . . ?
C3 C4 C9 125.02(15) . . ?
C5 C4 Ir 71.96(8) . . ?
C3 C4 Ir 68.71(8) . . ?
C9 C4 Ir 125.33(11) . . ?
C4 C5 C1 107.38(13) . . ?
C4 C5 C10 128.02(14) . . ?
C1 C5 C10 124.48(14) . . ?
C4 C5 Ir 70.76(8) . . ?
C1 C5 Ir 71.90(8) . . ?
C10 C5 Ir 125.81(11) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 117.17(13) . . ?
C12 C11 Ir 123.60(11) . . ?
C16 C11 Ir 119.22(10) . . ?
C13 C12 C11 120.82(14) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 119.16(15) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
N1 C14 C13 121.22(14) . . ?
N1 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 N1 C16 120.54(13) . . ?
C14 N1 C15 116.14(13) . . ?
C16 N1 C15 123.31(13) . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C11 120.60(13) . . ?
N1 C16 C17 128.83(13) . . ?
C11 C16 C17 110.50(12) . . ?
N2 C17 C18 106.69(13) . . ?
N2 C17 C16 139.80(13) . . ?
C18 C17 C16 112.89(12) . . ?
N4 C18 C17 103.40(12) . . ?
N4 C18 Ir 136.55(11) . . ?
C17 C18 Ir 120.02(10) . . ?
N3 N2 C17 111.32(12) . . ?
N3 N2 C19 114.08(13) . . ?
C17 N2 C19 134.60(14) . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 N3 N4 104.71(12) . . ?
N3 N4 C18 113.86(13) . . ?
N3 N4 C20 117.44(13) . . ?
C18 N4 C20 128.60(14) . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 N5 Ir 175.58(12) . . ?
N5 C21 C22 179.05(17) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 S1 O1 115.38(7) . . ?
O3 S1 O2 114.40(8) . . ?
O1 S1 O2 114.60(8) . . ?
O3 S1 C23 103.73(8) . . ?
O1 S1 C23 103.62(8) . . ?
O2 S1 C23 102.87(9) . . ?
F3 C23 F2 107.56(16) . . ?
F3 C23 F1 107.62(15) . . ?
F2 C23 F1 108.22(16) . . ?
F3 C23 S1 110.83(14) . . ?
F2 C23 S1 111.45(12) . . ?
F1 C23 S1 111.00(13) . . ?
O5 S2 O4 115.69(8) . . ?
O5 S2 O6 114.98(8) . . ?
O4 S2 O6 114.83(8) . . ?
O5 S2 C24 102.57(8) . . ?
O4 S2 C24 103.88(8) . . ?
O6 S2 C24 102.24(9) . . ?
F6 C24 F4 107.22(15) . . ?
F6 C24 F5 108.16(14) . . ?
F4 C24 F5 106.83(15) . . ?
F6 C24 S2 111.73(12) . . ?
F4 C24 S2 111.87(11) . . ?
F5 C24 S2 110.80(12) . . ?

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
C18 Ir C1 C2 46.93(12) . . . . ?
N5 Ir C1 C2 142.61(9) . . . . ?
C11 Ir C1 C2 -122.01(12) . . . . ?
C3 Ir C1 C2 -37.49(9) . . . . ?
C4 Ir C1 C2 -81.14(9) . . . . ?
C5 Ir C1 C2 -118.82(13) . . . . ?
C18 Ir C1 C5 165.75(9) . . . . ?
N5 Ir C1 C5 -98.58(9) . . . . ?
C11 Ir C1 C5 -3.20(15) . . . . ?
C3 Ir C1 C5 81.33(9) . . . . ?
C4 Ir C1 C5 37.68(9) . . . . ?
C2 Ir C1 C5 118.82(13) . . . . ?
C18 Ir C1 C6 -76.23(15) . . . . ?
N5 Ir C1 C6 19.45(14) . . . . ?
C11 Ir C1 C6 114.83(15) . . . . ?
C3 Ir C1 C6 -160.65(15) . . . . ?
C4 Ir C1 C6 155.70(15) . . . . ?
C5 Ir C1 C6 118.02(17) . . . . ?
C2 Ir C1 C6 -123.16(17) . . . . ?
C5 C1 C2 C3 -3.14(16) . . . . ?
C6 C1 C2 C3 178.61(14) . . . . ?
Ir C1 C2 C3 57.65(10) . . . . ?
C5 C1 C2 C7 172.46(14) . . . . ?
C6 C1 C2 C7 -5.8(2) . . . . ?
Ir C1 C2 C7 -126.75(15) . . . . ?
C5 C1 C2 Ir -60.78(10) . . . . ?
C6 C1 C2 Ir 120.96(15) . . . . ?
C18 Ir C2 C1 -146.71(9) . . . . ?
N5 Ir C2 C1 -46.45(10) . . . . ?
C11 Ir C2 C1 125.84(12) . . . . ?
C3 Ir C2 C1 118.99(13) . . . . ?
C4 Ir C2 C1 79.29(9) . . . . ?
C5 Ir C2 C1 37.21(9) . . . . ?
C18 Ir C2 C3 94.30(9) . . . . ?
N5 Ir C2 C3 -165.44(8) . . . . ?
C11 Ir C2 C3 6.84(15) . . . . ?
C4 Ir C2 C3 -39.70(9) . . . . ?
C5 Ir C2 C3 -81.79(9) . . . . ?
C1 Ir C2 C3 -118.99(13) . . . . ?
C18 Ir C2 C7 -23.71(16) . . . . ?
N5 Ir C2 C7 76.55(16) . . . . ?
C11 Ir C2 C7 -111.17(16) . . . . ?
C3 Ir C2 C7 -118.01(18) . . . . ?
C4 Ir C2 C7 -157.71(17) . . . . ?
C5 Ir C2 C7 160.21(17) . . . . ?
C1 Ir C2 C7 123.00(19) . . . . ?
C1 C2 C3 C4 5.39(16) . . . . ?
C7 C2 C3 C4 -170.28(14) . . . . ?
Ir C2 C3 C4 65.72(10) . . . . ?
C1 C2 C3 C8 174.49(15) . . . . ?
C7 C2 C3 C8 -1.2(2) . . . . ?
Ir C2 C3 C8 -125.18(16) . . . . ?
C1 C2 C3 Ir -60.33(10) . . . . ?
C7 C2 C3 Ir 123.99(15) . . . . ?
C18 Ir C3 C4 149.68(9) . . . . ?
N5 Ir C3 C4 -78.28(17) . . . . ?
C11 Ir C3 C4 69.56(10) . . . . ?
C5 Ir C3 C4 -36.12(9) . . . . ?
C1 Ir C3 C4 -78.54(9) . . . . ?
C2 Ir C3 C4 -114.23(12) . . . . ?
C18 Ir C3 C2 -96.09(9) . . . . ?
N5 Ir C3 C2 35.95(19) . . . . ?
C11 Ir C3 C2 -176.21(8) . . . . ?
C4 Ir C3 C2 114.23(12) . . . . ?
C5 Ir C3 C2 78.11(9) . . . . ?
C1 Ir C3 C2 35.69(8) . . . . ?
C18 Ir C3 C8 27.48(16) . . . . ?
N5 Ir C3 C8 159.52(14) . . . . ?
C11 Ir C3 C8 -52.64(16) . . . . ?
C4 Ir C3 C8 -122.21(18) . . . . ?
C5 Ir C3 C8 -158.32(16) . . . . ?
C1 Ir C3 C8 159.26(17) . . . . ?
C2 Ir C3 C8 123.56(18) . . . . ?
C2 C3 C4 C5 -5.67(16) . . . . ?
C8 C3 C4 C5 -174.78(15) . . . . ?
Ir C3 C4 C5 61.27(10) . . . . ?
C2 C3 C4 C9 174.05(14) . . . . ?
C8 C3 C4 C9 4.9(2) . . . . ?
Ir C3 C4 C9 -119.00(15) . . . . ?
C2 C3 C4 Ir -66.94(10) . . . . ?
C8 C3 C4 Ir 123.95(16) . . . . ?
C18 Ir C4 C5 -163.39(9) . . . . ?
N5 Ir C4 C5 32.38(12) . . . . ?
C11 Ir C4 C5 122.72(9) . . . . ?
C3 Ir C4 C5 -118.99(13) . . . . ?
C1 Ir C4 C5 -38.23(9) . . . . ?
C2 Ir C4 C5 -79.54(9) . . . . ?
C18 Ir C4 C3 -44.40(12) . . . . ?
N5 Ir C4 C3 151.37(9) . . . . ?
C11 Ir C4 C3 -118.30(9) . . . . ?
C5 Ir C4 C3 118.99(13) . . . . ?
C1 Ir C4 C3 80.75(9) . . . . ?
C2 Ir C4 C3 39.45(9) . . . . ?
C18 Ir C4 C9 74.20(16) . . . . ?
N5 Ir C4 C9 -90.03(15) . . . . ?
C11 Ir C4 C9 0.31(15) . . . . ?
C3 Ir C4 C9 118.61(18) . . . . ?
C5 Ir C4 C9 -122.41(18) . . . . ?
C1 Ir C4 C9 -160.64(16) . . . . ?
C2 Ir C4 C9 158.06(16) . . . . ?
C3 C4 C5 C1 3.76(16) . . . . ?
C9 C4 C5 C1 -175.97(14) . . . . ?
Ir C4 C5 C1 63.00(10) . . . . ?
C3 C4 C5 C10 179.84(14) . . . . ?
C9 C4 C5 C10 0.1(3) . . . . ?
Ir C4 C5 C10 -120.91(16) . . . . ?
C3 C4 C5 Ir -59.24(10) . . . . ?
C9 C4 C5 Ir 121.04(16) . . . . ?
C2 C1 C5 C4 -0.36(16) . . . . ?
C6 C1 C5 C4 177.96(14) . . . . ?
Ir C1 C5 C4 -62.25(10) . . . . ?
C2 C1 C5 C10 -176.62(14) . . . . ?
C6 C1 C5 C10 1.7(2) . . . . ?
Ir C1 C5 C10 121.49(15) . . . . ?
C2 C1 C5 Ir 61.89(10) . . . . ?
C6 C1 C5 Ir -119.79(14) . . . . ?
C18 Ir C5 C4 63.4(3) . . . . ?
N5 Ir C5 C4 -156.65(9) . . . . ?
C11 Ir C5 C4 -65.18(10) . . . . ?
C3 Ir C5 C4 37.43(9) . . . . ?
C1 Ir C5 C4 116.54(12) . . . . ?
C2 Ir C5 C4 80.59(9) . . . . ?
C18 Ir C5 C1 -53.1(3) . . . . ?
N5 Ir C5 C1 86.81(9) . . . . ?
C11 Ir C5 C1 178.28(8) . . . . ?
C3 Ir C5 C1 -79.12(9) . . . . ?
C4 Ir C5 C1 -116.54(12) . . . . ?
C2 Ir C5 C1 -35.96(8) . . . . ?
C18 Ir C5 C10 -173.0(2) . . . . ?
N5 Ir C5 C10 -33.10(14) . . . . ?
C11 Ir C5 C10 58.37(15) . . . . ?
C3 Ir C5 C10 160.97(16) . . . . ?
C4 Ir C5 C10 123.54(18) . . . . ?
C1 Ir C5 C10 -119.91(17) . . . . ?
C2 Ir C5 C10 -155.87(16) . . . . ?
C18 Ir C11 C12 168.97(14) . . . . ?
N5 Ir C11 C12 78.28(13) . . . . ?
C3 Ir C11 C12 -90.76(13) . . . . ?
C4 Ir C11 C12 -54.84(13) . . . . ?
C5 Ir C11 C12 -21.40(14) . . . . ?
C1 Ir C11 C12 -19.28(19) . . . . ?
C2 Ir C11 C12 -95.29(15) . . . . ?
C18 Ir C11 C16 -10.81(11) . . . . ?
N5 Ir C11 C16 -101.50(11) . . . . ?
C3 Ir C11 C16 89.46(12) . . . . ?
C4 Ir C11 C16 125.38(11) . . . . ?
C5 Ir C11 C16 158.82(11) . . . . ?
C1 Ir C11 C16 160.94(11) . . . . ?
C2 Ir C11 C16 84.93(15) . . . . ?
C16 C11 C12 C13 -3.3(2) . . . . ?
Ir C11 C12 C13 176.96(12) . . . . ?
C11 C12 C13 C14 -2.4(2) . . . . ?
C12 C13 C14 N1 3.7(2) . . . . ?
C13 C14 N1 C16 0.9(2) . . . . ?
C13 C14 N1 C15 -177.66(15) . . . . ?
C14 N1 C16 C11 -6.8(2) . . . . ?
C15 N1 C16 C11 171.64(14) . . . . ?
C14 N1 C16 C17 169.94(15) . . . . ?
C15 N1 C16 C17 -11.6(2) . . . . ?
C12 C11 C16 N1 7.8(2) . . . . ?
Ir C11 C16 N1 -172.37(10) . . . . ?
C12 C11 C16 C17 -169.44(13) . . . . ?
Ir C11 C16 C17 10.36(16) . . . . ?
N1 C16 C17 N2 -10.1(3) . . . . ?
C11 C16 C17 N2 166.90(17) . . . . ?
N1 C16 C17 C18 -179.33(14) . . . . ?
C11 C16 C17 C18 -2.35(17) . . . . ?
N2 C17 C18 N4 -1.22(16) . . . . ?
C16 C17 C18 N4 171.56(12) . . . . ?
N2 C17 C18 Ir -179.46(10) . . . . ?
C16 C17 C18 Ir -6.68(17) . . . . ?
N5 Ir C18 N4 -80.62(16) . . . . ?
C11 Ir C18 N4 -168.13(17) . . . . ?
C3 Ir C18 N4 84.01(17) . . . . ?
C4 Ir C18 N4 110.82(16) . . . . ?
C5 Ir C18 N4 60.0(3) . . . . ?
C1 Ir C18 N4 17.5(2) . . . . ?
C2 Ir C18 N4 44.28(17) . . . . ?
N5 Ir C18 C17 96.90(12) . . . . ?
C11 Ir C18 C17 9.39(11) . . . . ?
C3 Ir C18 C17 -98.47(12) . . . . ?
C4 Ir C18 C17 -71.67(14) . . . . ?
C5 Ir C18 C17 -122.5(2) . . . . ?
C1 Ir C18 C17 -164.97(10) . . . . ?
C2 Ir C18 C17 -138.21(12) . . . . ?
C18 C17 N2 N3 0.53(17) . . . . ?
C16 C17 N2 N3 -169.13(17) . . . . ?
C18 C17 N2 C19 -178.80(16) . . . . ?
C16 C17 N2 C19 11.5(3) . . . . ?
C17 N2 N3 N4 0.41(17) . . . . ?
C19 N2 N3 N4 179.89(13) . . . . ?
N2 N3 N4 C18 -1.29(18) . . . . ?
N2 N3 N4 C20 175.43(14) . . . . ?
C17 C18 N4 N3 1.58(18) . . . . ?
Ir C18 N4 N3 179.37(12) . . . . ?
C17 C18 N4 C20 -174.69(16) . . . . ?
Ir C18 N4 C20 3.1(3) . . . . ?
O3 S1 C23 F3 -174.08(13) . . . . ?
O1 S1 C23 F3 -53.19(15) . . . . ?
O2 S1 C23 F3 66.45(14) . . . . ?
O3 S1 C23 F2 -54.33(15) . . . . ?
O1 S1 C23 F2 66.55(15) . . . . ?
O2 S1 C23 F2 -173.80(13) . . . . ?
O3 S1 C23 F1 66.38(15) . . . . ?
O1 S1 C23 F1 -172.74(13) . . . . ?
O2 S1 C23 F1 -53.09(15) . . . . ?
O5 S2 C24 F6 -178.34(13) . . . . ?
O4 S2 C24 F6 60.82(14) . . . . ?
O6 S2 C24 F6 -58.93(14) . . . . ?
O5 S2 C24 F4 61.44(14) . . . . ?
O4 S2 C24 F4 -59.40(14) . . . . ?
O6 S2 C24 F4 -179.15(12) . . . . ?
O5 S2 C24 F5 -57.66(14) . . . . ?
O4 S2 C24 F5 -178.50(12) . . . . ?
O6 S2 C24 F5 61.76(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.936
_diffrn_reflns_theta_full        32.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.091
_database_code_depnum_ccdc_archive 'CCDC 850696'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_alb78(7)
#TrackingRef 'alb25pub.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H32 Ir N5, C3 H6 O, 2 (C F3 O3 S)'
_chemical_formula_sum            'C32 H38 F6 Ir N5 O7 S2'
_chemical_formula_weight         974.99

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'
S S 0.1246 0.1234 '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   '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                   24.2752(3)
_cell_length_b                   11.5628(1)
_cell_length_c                   27.0877(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.757(2)
_cell_angle_gamma                90.00
_cell_volume                     7443.71(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    46783
_cell_measurement_theta_min      3.3269
_cell_measurement_theta_max      31.0129

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2465
_exptl_crystal_size_mid          0.1693
_exptl_crystal_size_min          0.1275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3872
_exptl_absorpt_coefficient_mu    3.782
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
The three highest residual electron density peaks are all within 1 Å of an
Ir atom. We consider them to be truncation ripples; they are fairly normal
around such a heavy atom.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            106548
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         31.08
_reflns_number_total             23801
_reflns_number_gt                20732
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0368P)²+28.2449P] where P=(Fo²+2Fc²)/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         23801
_refine_ls_number_parameters     975
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_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 0.131232(5) 0.711912(9) 0.032349(4) 0.01275(3) Uani 1 1 d . . .
C1 C 0.06389(13) 0.5996(3) -0.00727(12) 0.0172(6) Uani 1 1 d . . .
C2 C 0.04465(14) 0.7187(3) -0.01365(13) 0.0191(6) Uani 1 1 d . . .
C3 C 0.04314(14) 0.7625(3) 0.03549(13) 0.0192(6) Uani 1 1 d . . .
C4 C 0.06077(13) 0.6754(3) 0.07218(13) 0.0176(6) Uani 1 1 d . . .
C5 C 0.07448(12) 0.5739(3) 0.04571(12) 0.0163(6) Uani 1 1 d . . .
C6 C 0.06862(14) 0.5166(3) -0.04882(14) 0.0236(7) Uani 1 1 d . . .
H6A H 0.0999 0.4632 -0.0371 0.035 Uiso 1 1 calc R . .
H6B H 0.0755 0.5597 -0.0781 0.035 Uiso 1 1 calc R . .
H6C H 0.0335 0.4726 -0.0583 0.035 Uiso 1 1 calc R . .
C7 C 0.02396(16) 0.7816(4) -0.06220(14) 0.0284(8) Uani 1 1 d . . .
H7A H -0.0172 0.7870 -0.0686 0.043 Uiso 1 1 calc R . .
H7B H 0.0354 0.7394 -0.0899 0.043 Uiso 1 1 calc R . .
H7C H 0.0401 0.8595 -0.0599 0.043 Uiso 1 1 calc R . .
C8 C 0.02489(16) 0.8820(3) 0.04556(16) 0.0286(8) Uani 1 1 d . . .
H8A H -0.0163 0.8858 0.0383 0.043 Uiso 1 1 calc R . .
H8B H 0.0396 0.9370 0.0239 0.043 Uiso 1 1 calc R . .
H8C H 0.0394 0.9017 0.0810 0.043 Uiso 1 1 calc R . .
C9 C 0.05776(15) 0.6815(3) 0.12692(13) 0.0246(7) Uani 1 1 d . . .
H9A H 0.0719 0.7568 0.1407 0.037 Uiso 1 1 calc R . .
H9B H 0.0808 0.6198 0.1454 0.037 Uiso 1 1 calc R . .
H9C H 0.0186 0.6720 0.1304 0.037 Uiso 1 1 calc R . .
C10 C 0.08829(14) 0.4576(3) 0.06915(15) 0.0236(7) Uani 1 1 d . . .
H10A H 0.0558 0.4280 0.0815 0.035 Uiso 1 1 calc R . .
H10B H 0.1206 0.4644 0.0974 0.035 Uiso 1 1 calc R . .
H10C H 0.0976 0.4043 0.0439 0.035 Uiso 1 1 calc R . .
C11 C 0.2094(2) 0.8440(3) 0.17260(15) 0.0313(9) Uani 1 1 d . . .
H11A H 0.2022 0.9069 0.1947 0.047 Uiso 1 1 calc R . .
H11B H 0.1854 0.8539 0.1391 0.047 Uiso 1 1 calc R . .
H11C H 0.2490 0.8454 0.1698 0.047 Uiso 1 1 calc R . .
N1 N 0.19647(12) 0.7317(2) 0.19406(10) 0.0186(5) Uani 1 1 d . . .
C12 C 0.17251(15) 0.7316(3) 0.23487(13) 0.0223(6) Uani 1 1 d . . .
H12 H 0.1640 0.8031 0.2489 0.027 Uiso 1 1 calc R . .
C13 C 0.16025(15) 0.6295(3) 0.25652(13) 0.0240(7) Uani 1 1 d . . .
H13 H 0.1427 0.6306 0.2848 0.029 Uiso 1 1 calc R . .
C14 C 0.17366(16) 0.5257(3) 0.23681(13) 0.0241(7) Uani 1 1 d . . .
H14 H 0.1663 0.4546 0.2517 0.029 Uiso 1 1 calc R . .
C15 C 0.19825(15) 0.5271(3) 0.19464(12) 0.0200(6) Uani 1 1 d . . .
H15 H 0.2077 0.4563 0.1806 0.024 Uiso 1 1 calc R . .
C16 C 0.20902(13) 0.6306(3) 0.17307(12) 0.0161(5) Uani 1 1 d . . .
C17 C 0.23200(12) 0.6366(2) 0.12653(11) 0.0129(5) Uani 1 1 d . . .
C18 C 0.20537(12) 0.6620(2) 0.07721(11) 0.0129(5) Uani 1 1 d . . .
N2 N 0.28696(11) 0.6100(2) 0.12580(10) 0.0160(5) Uani 1 1 d . . .
C19 C 0.33336(14) 0.5813(3) 0.16769(13) 0.0217(6) Uani 1 1 d . . .
H19A H 0.3609 0.5332 0.1553 0.033 Uiso 1 1 calc R . .
H19B H 0.3187 0.5389 0.1936 0.033 Uiso 1 1 calc R . .
H19C H 0.3515 0.6527 0.1823 0.033 Uiso 1 1 calc R . .
N3 N 0.29784(11) 0.6172(2) 0.08021(10) 0.0154(5) Uani 1 1 d . . .
N4 N 0.24882(11) 0.6483(2) 0.05222(10) 0.0134(5) Uani 1 1 d . . .
C20 C 0.23882(13) 0.6681(2) -0.00029(11) 0.0136(5) Uani 1 1 d . . .
C21 C 0.18286(13) 0.6981(2) -0.01950(12) 0.0144(5) Uani 1 1 d . . .
C22 C 0.16975(13) 0.7220(3) -0.07142(12) 0.0160(5) Uani 1 1 d . . .
H22 H 0.1324 0.7431 -0.0869 0.019 Uiso 1 1 calc R . .
C23 C 0.21080(15) 0.7153(3) -0.10053(12) 0.0187(6) Uani 1 1 d . . .
H23 H 0.2009 0.7320 -0.1356 0.022 Uiso 1 1 calc R . .
C24 C 0.26620(14) 0.6845(3) -0.07939(12) 0.0190(6) Uani 1 1 d . . .
H24 H 0.2936 0.6804 -0.0998 0.023 Uiso 1 1 calc R . .
C25 C 0.28082(14) 0.6600(3) -0.02800(12) 0.0171(6) Uani 1 1 d . . .
H25 H 0.3181 0.6386 -0.0125 0.020 Uiso 1 1 calc R . .
N5 N 0.16053(12) 0.8769(2) 0.04229(10) 0.0177(5) Uani 1 1 d . . .
C26 C 0.17596(16) 0.9697(3) 0.04865(14) 0.0238(7) Uani 1 1 d . . .
C27 C 0.1969(2) 1.0873(3) 0.05882(17) 0.0344(9) Uani 1 1 d . . .
H27A H 0.1833 1.1186 0.0878 0.052 Uiso 1 1 calc R . .
H27B H 0.1834 1.1359 0.0292 0.052 Uiso 1 1 calc R . .
H27C H 0.2382 1.0865 0.0663 0.052 Uiso 1 1 calc R . .
Ir2 Ir 0.362721(5) 0.307521(10) 0.969437(4) 0.01258(3) Uani 1 1 d . . .
C28 C 0.44933(13) 0.2904(3) 1.01385(13) 0.0186(6) Uani 1 1 d . . .
C29 C 0.43454(13) 0.4113(3) 1.00589(12) 0.0183(6) Uani 1 1 d . . .
C30 C 0.42314(13) 0.4315(3) 0.95212(13) 0.0174(6) Uani 1 1 d . . .
C31 C 0.43252(13) 0.3253(3) 0.92706(13) 0.0193(6) Uani 1 1 d . . .
C32 C 0.44735(13) 0.2395(3) 0.96501(13) 0.0190(6) Uani 1 1 d . . .
C33 C 0.46950(15) 0.2310(3) 1.06348(14) 0.0253(7) Uani 1 1 d . . .
H33A H 0.4481 0.1595 1.0645 0.038 Uiso 1 1 calc R . .
H33B H 0.4640 0.2822 1.0909 0.038 Uiso 1 1 calc R . .
H33C H 0.5096 0.2126 1.0674 0.038 Uiso 1 1 calc R . .
C34 C 0.43325(15) 0.5010(3) 1.04550(14) 0.0252(7) Uani 1 1 d . . .
H34A H 0.4325 0.4629 1.0777 0.038 Uiso 1 1 calc R . .
H34B H 0.3995 0.5489 1.0356 0.038 Uiso 1 1 calc R . .
H34C H 0.4668 0.5498 1.0492 0.038 Uiso 1 1 calc R . .
C35 C 0.41181(15) 0.5468(3) 0.92695(15) 0.0238(7) Uani 1 1 d . . .
H35A H 0.4465 0.5766 0.9184 0.036 Uiso 1 1 calc R . .
H35B H 0.3986 0.6009 0.9499 0.036 Uiso 1 1 calc R . .
H35C H 0.3829 0.5384 0.8961 0.036 Uiso 1 1 calc R . .
C36 C 0.43333(16) 0.3124(4) 0.87230(14) 0.0273(7) Uani 1 1 d . . .
H36A H 0.4718 0.3236 0.8671 0.041 Uiso 1 1 calc R . .
H36B H 0.4085 0.3703 0.8529 0.041 Uiso 1 1 calc R . .
H36C H 0.4203 0.2347 0.8610 0.041 Uiso 1 1 calc R . .
C37 C 0.45927(17) 0.1145(3) 0.95718(16) 0.0299(8) Uani 1 1 d . . .
H37A H 0.4413 0.0916 0.9228 0.045 Uiso 1 1 calc R . .
H37B H 0.4443 0.0673 0.9815 0.045 Uiso 1 1 calc R . .
H37C H 0.5000 0.1027 0.9622 0.045 Uiso 1 1 calc R . .
C38 C 0.27312(19) 0.1844(3) 0.83230(15) 0.0293(8) Uani 1 1 d . . .
H38A H 0.2995 0.1685 0.8641 0.044 Uiso 1 1 calc R . .
H38B H 0.2735 0.1197 0.8090 0.044 Uiso 1 1 calc R . .
H38C H 0.2351 0.1938 0.8388 0.044 Uiso 1 1 calc R . .
N6 N 0.29018(12) 0.2919(3) 0.80963(11) 0.0209(6) Uani 1 1 d . . .
C39 C 0.31150(16) 0.2848(4) 0.76747(14) 0.0269(7) Uani 1 1 d . . .
H39 H 0.3160 0.2110 0.7534 0.032 Uiso 1 1 calc R . .
C40 C 0.32694(17) 0.3825(4) 0.74431(14) 0.0308(8) Uani 1 1 d . . .
H40 H 0.3425 0.3758 0.7150 0.037 Uiso 1 1 calc R . .
C41 C 0.31957(16) 0.4901(4) 0.76415(14) 0.0281(8) Uani 1 1 d . . .
H41 H 0.3293 0.5585 0.7485 0.034 Uiso 1 1 calc R . .
C42 C 0.29744(15) 0.4958(3) 0.80778(12) 0.0221(6) Uani 1 1 d . . .
H42 H 0.2919 0.5689 0.8220 0.026 Uiso 1 1 calc R . .
C43 C 0.28352(13) 0.3960(3) 0.83055(12) 0.0175(6) Uani 1 1 d . . .
C44 C 0.26243(13) 0.3971(3) 0.87789(11) 0.0146(5) Uani 1 1 d . . .
C45 C 0.29004(12) 0.3704(2) 0.92688(11) 0.0134(5) Uani 1 1 d . . .
N7 N 0.20906(11) 0.4316(2) 0.88001(10) 0.0170(5) Uani 1 1 d . . .
C46 C 0.16206(15) 0.4600(3) 0.83874(13) 0.0248(7) Uani 1 1 d . . .
H46A H 0.1336 0.3988 0.8354 0.037 Uiso 1 1 calc R . .
H46B H 0.1757 0.4665 0.8072 0.037 Uiso 1 1 calc R . .
H46C H 0.1454 0.5337 0.8459 0.037 Uiso 1 1 calc R . .
N8 N 0.19987(11) 0.4291(2) 0.92623(10) 0.0164(5) Uani 1 1 d . . .
N9 N 0.24863(11) 0.3928(2) 0.95304(10) 0.0138(5) Uani 1 1 d . . .
C47 C 0.25971(12) 0.3721(2) 1.00581(11) 0.0133(5) Uani 1 1 d . . .
C48 C 0.31461(13) 0.3331(3) 1.02330(11) 0.0138(5) Uani 1 1 d . . .
C49 C 0.32818(14) 0.3039(3) 1.07451(12) 0.0182(6) Uani 1 1 d . . .
H49 H 0.3649 0.2767 1.0888 0.022 Uiso 1 1 calc R . .
C50 C 0.28818(15) 0.3144(3) 1.10504(12) 0.0196(6) Uani 1 1 d . . .
H50 H 0.2982 0.2940 1.1397 0.023 Uiso 1 1 calc R . .
C51 C 0.23445(15) 0.3537(3) 1.08550(13) 0.0200(6) Uani 1 1 d . . .
H51 H 0.2078 0.3600 1.1066 0.024 Uiso 1 1 calc R . .
C52 C 0.21934(13) 0.3843(3) 1.03470(12) 0.0166(6) Uani 1 1 d . . .
H52 H 0.1827 0.4124 1.0206 0.020 Uiso 1 1 calc R . .
N10 N 0.32345(12) 0.1515(2) 0.96319(10) 0.0168(5) Uani 1 1 d . . .
C53 C 0.29787(15) 0.0693(3) 0.96218(13) 0.0210(6) Uani 1 1 d . . .
C54 C 0.2645(2) -0.0356(3) 0.95944(17) 0.0350(9) Uani 1 1 d . . .
H54A H 0.2245 -0.0162 0.9494 0.052 Uiso 1 1 calc R . .
H54B H 0.2715 -0.0733 0.9925 0.052 Uiso 1 1 calc R . .
H54C H 0.2750 -0.0883 0.9345 0.052 Uiso 1 1 calc R . .
O1 O 0.35142(15) 1.0518(2) 0.13301(12) 0.0402(7) Uani 1 1 d . . .
O2 O 0.29677(12) 0.8906(3) 0.08883(12) 0.0385(7) Uani 1 1 d . . .
O3 O 0.35472(14) 0.8626(3) 0.17188(11) 0.0374(7) Uani 1 1 d . . .
S1 S 0.34460(4) 0.92916(8) 0.12579(4) 0.02481(17) Uani 1 1 d . . .
C55 C 0.40283(18) 0.8903(4) 0.09642(15) 0.0305(8) Uani 1 1 d . . .
F1 F 0.40701(13) 0.7771(3) 0.09040(13) 0.0529(8) Uani 1 1 d . . .
F2 F 0.45250(11) 0.9251(3) 0.12511(12) 0.0532(8) Uani 1 1 d . . .
F3 F 0.39811(12) 0.9412(3) 0.05143(10) 0.0489(7) Uani 1 1 d . . .
O4 O 0.18004(12) 0.1804(3) 0.90189(14) 0.0409(8) Uani 1 1 d . . .
O5 O 0.08517(14) 0.2612(3) 0.88542(17) 0.0575(11) Uani 1 1 d . . .
O6 O 0.11464(17) 0.1225(6) 0.95355(14) 0.0814(17) Uani 1 1 d . . .
S2 S 0.12197(4) 0.16922(10) 0.90598(4) 0.0333(2) Uani 1 1 d . . .
C56 C 0.09772(18) 0.0492(3) 0.86400(16) 0.0326(8) Uani 1 1 d . . .
F4 F 0.04328(12) 0.0265(3) 0.86237(11) 0.0509(8) Uani 1 1 d . . .
F5 F 0.10246(13) 0.0729(3) 0.81669(11) 0.0508(7) Uani 1 1 d . . .
F6 F 0.12765(15) -0.0461(2) 0.87637(15) 0.0664(10) Uani 1 1 d . . .
O7 O 0.14290(17) 0.2479(3) 0.24888(12) 0.0465(8) Uani 1 1 d . . .
O8 O 0.19370(17) 0.0953(4) 0.2205(2) 0.0829(17) Uani 1 1 d . . .
O9 O 0.1566(3) 0.2567(4) 0.16361(19) 0.112(3) Uani 1 1 d . . .
S3 S 0.15473(5) 0.18583(8) 0.20636(4) 0.0334(2) Uani 1 1 d . . .
C57 C 0.0909(2) 0.0994(4) 0.18410(18) 0.0420(10) Uani 1 1 d . . .
F7 F 0.09498(16) 0.0405(3) 0.14299(14) 0.0735(11) Uani 1 1 d . . .
F8 F 0.04530(15) 0.1602(4) 0.17331(16) 0.0867(14) Uani 1 1 d . . .
F9 F 0.0839(2) 0.0251(4) 0.21950(16) 0.1035(17) Uani 1 1 d . . .
O10 O 0.32672(17) 0.9827(3) 0.77815(12) 0.0476(9) Uani 1 1 d . . .
O11 O 0.29963(16) 0.7830(3) 0.78077(19) 0.0659(12) Uani 1 1 d . . .
O12 O 0.3191(2) 0.8982(4) 0.85825(16) 0.0755(14) Uani 1 1 d . . .
S4 S 0.32762(5) 0.87881(10) 0.80775(4) 0.0366(2) Uani 1 1 d . . .
C58 C 0.4013(2) 0.8355(5) 0.81732(19) 0.0463(12) Uani 1 1 d . . .
F10 F 0.41723(15) 0.8200(3) 0.77348(14) 0.0671(10) Uani 1 1 d . . .
F11 F 0.43494(17) 0.9143(3) 0.84317(15) 0.0788(12) Uani 1 1 d . . .
F12 F 0.40958(17) 0.7364(3) 0.84310(16) 0.0824(13) Uani 1 1 d . . .
C59 C 0.00798(19) 0.7314(4) 0.73693(17) 0.0378(9) Uani 1 1 d . . .
H59A H 0.0098 0.6831 0.7076 0.057 Uiso 1 1 calc R . .
H59B H 0.0293 0.8028 0.7353 0.057 Uiso 1 1 calc R . .
H59C H -0.0314 0.7505 0.7369 0.057 Uiso 1 1 calc R . .
C60 C 0.03293(17) 0.6666(3) 0.78453(15) 0.0277(7) Uani 1 1 d . . .
O13 O 0.07884(14) 0.6907(3) 0.80895(13) 0.0422(8) Uani 1 1 d . . .
C61 C -0.0014(2) 0.5704(4) 0.79890(19) 0.0460(12) Uani 1 1 d . . .
H61A H 0.0219 0.5235 0.8253 0.069 Uiso 1 1 calc R . .
H61B H -0.0155 0.5220 0.7693 0.069 Uiso 1 1 calc R . .
H61C H -0.0333 0.6024 0.8116 0.069 Uiso 1 1 calc R . .
C62 C 0.5279(3) 0.4847(7) 0.2458(3) 0.0705(18) Uani 1 1 d . . .
H62A H 0.5411 0.5447 0.2255 0.106 Uiso 1 1 calc R . .
H62B H 0.5586 0.4303 0.2583 0.106 Uiso 1 1 calc R . .
H62C H 0.5156 0.5207 0.2745 0.106 Uiso 1 1 calc R . .
C63 C 0.4802(2) 0.4219(6) 0.2146(2) 0.0523(14) Uani 1 1 d . . .
O14 O 0.4669(3) 0.4418(6) 0.17060(18) 0.107(2) Uani 1 1 d . . .
C64 C 0.4491(5) 0.3421(8) 0.2387(5) 0.144(5) Uani 1 1 d . . .
H64A H 0.4272 0.3848 0.2594 0.216 Uiso 1 1 calc R . .
H64B H 0.4753 0.2896 0.2602 0.216 Uiso 1 1 calc R . .
H64C H 0.4236 0.2972 0.2131 0.216 Uiso 1 1 calc R . .


_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 N5 2.035(3) . ?
Ir1 C18 2.039(3) . ?
Ir1 C21 2.070(3) . ?
Ir1 C5 2.186(3) . ?
Ir1 C1 2.190(3) . ?
Ir1 C2 2.216(3) . ?
Ir1 C3 2.235(3) . ?
Ir1 C4 2.241(3) . ?
C1 C5 1.436(4) . ?
C1 C2 1.453(4) . ?
C1 C6 1.501(5) . ?
C2 C3 1.431(5) . ?
C2 C7 1.497(5) . ?
C3 C4 1.418(5) . ?
C3 C8 1.493(5) . ?
C4 C5 1.449(4) . ?
C4 C9 1.501(5) . ?
C5 C10 1.496(4) . ?
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 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N1 1.482(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N1 C12 1.350(4) . ?
N1 C16 1.361(4) . ?
C12 C13 1.377(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.481(4) . ?
C17 N2 1.373(4) . ?
C17 C18 1.392(4) . ?
C18 N4 1.373(4) . ?
N2 N3 1.317(4) . ?
N2 C19 1.465(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N3 N4 1.324(4) . ?
N4 C20 1.412(4) . ?
C20 C25 1.387(4) . ?
C20 C21 1.396(4) . ?
C21 C22 1.405(4) . ?
C22 C23 1.393(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N5 C26 1.138(4) . ?
C26 C27 1.458(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Ir2 N10 2.032(3) . ?
Ir2 C45 2.035(3) . ?
Ir2 C48 2.068(3) . ?
Ir2 C30 2.170(3) . ?
Ir2 C29 2.180(3) . ?
Ir2 C28 2.208(3) . ?
Ir2 C32 2.226(3) . ?
Ir2 C31 2.241(3) . ?
C28 C32 1.440(5) . ?
C28 C29 1.448(5) . ?
C28 C33 1.500(5) . ?
C29 C30 1.445(5) . ?
C29 C34 1.497(5) . ?
C30 C31 1.444(5) . ?
C30 C35 1.497(4) . ?
C31 C32 1.421(5) . ?
C31 C36 1.495(5) . ?
C32 C37 1.498(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
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 N6 1.483(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N6 C39 1.349(4) . ?
N6 C43 1.354(4) . ?
C39 C40 1.380(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.396(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.382(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.474(4) . ?
C44 N7 1.368(4) . ?
C44 C45 1.394(4) . ?
C45 N9 1.368(4) . ?
N7 N8 1.316(4) . ?
N7 C46 1.463(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N8 N9 1.324(4) . ?
N9 C47 1.420(4) . ?
C47 C52 1.380(4) . ?
C47 C48 1.396(4) . ?
C48 C49 1.400(4) . ?
C49 C50 1.403(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.396(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
N10 C53 1.132(4) . ?
C53 C54 1.453(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O1 S1 1.437(3) . ?
O2 S1 1.441(3) . ?
O3 S1 1.445(3) . ?
S1 C55 1.814(4) . ?
C55 F1 1.326(5) . ?
C55 F3 1.337(5) . ?
C55 F2 1.356(5) . ?
O4 S2 1.442(3) . ?
O5 S2 1.427(4) . ?
O6 S2 1.441(4) . ?
S2 C56 1.814(4) . ?
C56 F6 1.325(5) . ?
C56 F5 1.338(5) . ?
C56 F4 1.339(5) . ?
O7 S3 1.435(3) . ?
O8 S3 1.411(4) . ?
O9 S3 1.427(4) . ?
S3 C57 1.839(5) . ?
C57 F8 1.293(6) . ?
C57 F9 1.324(6) . ?
C57 F7 1.326(6) . ?
O10 S4 1.442(4) . ?
O11 S4 1.421(4) . ?
O12 S4 1.442(4) . ?
S4 C58 1.825(6) . ?
C58 F11 1.324(6) . ?
C58 F10 1.334(6) . ?
C58 F12 1.336(6) . ?
C59 C60 1.507(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 O13 1.207(5) . ?
C60 C61 1.489(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.479(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 O14 1.191(7) . ?
C63 C64 1.431(10) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

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
N5 Ir1 C18 86.79(11) . . ?
N5 Ir1 C21 85.34(11) . . ?
C18 Ir1 C21 78.44(12) . . ?
N5 Ir1 C5 151.35(12) . . ?
C18 Ir1 C5 101.80(11) . . ?
C21 Ir1 C5 123.02(12) . . ?
N5 Ir1 C1 145.77(12) . . ?
C18 Ir1 C1 127.19(11) . . ?
C21 Ir1 C1 96.68(12) . . ?
C5 Ir1 C1 38.33(12) . . ?
N5 Ir1 C2 107.89(12) . . ?
C18 Ir1 C2 165.07(12) . . ?
C21 Ir1 C2 104.90(12) . . ?
C5 Ir1 C2 63.98(12) . . ?
C1 Ir1 C2 38.51(12) . . ?
N5 Ir1 C3 93.50(12) . . ?
C18 Ir1 C3 141.86(12) . . ?
C21 Ir1 C3 139.65(12) . . ?
C5 Ir1 C3 62.90(12) . . ?
C1 Ir1 C3 63.21(12) . . ?
C2 Ir1 C3 37.52(12) . . ?
N5 Ir1 C4 113.17(11) . . ?
C18 Ir1 C4 109.12(12) . . ?
C21 Ir1 C4 159.91(12) . . ?
C5 Ir1 C4 38.19(12) . . ?
C1 Ir1 C4 63.73(12) . . ?
C2 Ir1 C4 63.11(12) . . ?
C3 Ir1 C4 36.94(12) . . ?
C5 C1 C2 107.6(3) . . ?
C5 C1 C6 126.3(3) . . ?
C2 C1 C6 126.1(3) . . ?
C5 C1 Ir1 70.68(17) . . ?
C2 C1 Ir1 71.70(18) . . ?
C6 C1 Ir1 125.7(2) . . ?
C3 C2 C1 107.0(3) . . ?
C3 C2 C7 125.3(3) . . ?
C1 C2 C7 127.4(3) . . ?
C3 C2 Ir1 71.98(19) . . ?
C1 C2 Ir1 69.78(17) . . ?
C7 C2 Ir1 128.4(2) . . ?
C4 C3 C2 109.9(3) . . ?
C4 C3 C8 126.0(3) . . ?
C2 C3 C8 124.2(3) . . ?
C4 C3 Ir1 71.74(18) . . ?
C2 C3 Ir1 70.50(18) . . ?
C8 C3 Ir1 124.8(2) . . ?
C3 C4 C5 107.2(3) . . ?
C3 C4 C9 126.2(3) . . ?
C5 C4 C9 126.1(3) . . ?
C3 C4 Ir1 71.32(18) . . ?
C5 C4 Ir1 68.86(17) . . ?
C9 C4 Ir1 131.5(2) . . ?
C1 C5 C4 108.3(3) . . ?
C1 C5 C10 126.1(3) . . ?
C4 C5 C10 124.9(3) . . ?
C1 C5 Ir1 70.99(17) . . ?
C4 C5 Ir1 72.96(17) . . ?
C10 C5 Ir1 129.2(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 N1 C16 120.8(3) . . ?
C12 N1 C11 118.8(3) . . ?
C16 N1 C11 120.4(3) . . ?
N1 C12 C13 121.0(3) . . ?
N1 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 118.8(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
N1 C16 C15 119.3(3) . . ?
N1 C16 C17 118.1(3) . . ?
C15 C16 C17 122.6(3) . . ?
N2 C17 C18 107.2(3) . . ?
N2 C17 C16 122.5(3) . . ?
C18 C17 C16 130.2(3) . . ?
N4 C18 C17 101.3(2) . . ?
N4 C18 Ir1 114.3(2) . . ?
C17 C18 Ir1 144.4(2) . . ?
N3 N2 C17 112.3(3) . . ?
N3 N2 C19 118.1(3) . . ?
C17 N2 C19 129.5(3) . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 N3 N4 103.0(2) . . ?
N3 N4 C18 116.1(2) . . ?
N3 N4 C20 124.8(2) . . ?
C18 N4 C20 119.1(3) . . ?
C25 C20 C21 125.6(3) . . ?
C25 C20 N4 122.7(3) . . ?
C21 C20 N4 111.7(3) . . ?
C20 C21 C22 115.3(3) . . ?
C20 C21 Ir1 116.4(2) . . ?
C22 C21 Ir1 128.2(2) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C20 C25 C24 117.5(3) . . ?
C20 C25 H25 121.3 . . ?
C24 C25 H25 121.3 . . ?
C26 N5 Ir1 178.2(3) . . ?
N5 C26 C27 177.7(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N10 Ir2 C45 86.10(11) . . ?
N10 Ir2 C48 82.11(11) . . ?
C45 Ir2 C48 78.43(12) . . ?
N10 Ir2 C30 153.55(12) . . ?
C45 Ir2 C30 100.82(12) . . ?
C48 Ir2 C30 124.21(12) . . ?
N10 Ir2 C29 147.65(12) . . ?
C45 Ir2 C29 125.53(12) . . ?
C48 Ir2 C29 96.68(12) . . ?
C30 Ir2 C29 38.81(12) . . ?
N10 Ir2 C28 110.13(12) . . ?
C45 Ir2 C28 163.74(12) . . ?
C48 Ir2 C28 103.91(12) . . ?
C30 Ir2 C28 64.31(12) . . ?
C29 Ir2 C28 38.53(12) . . ?
N10 Ir2 C32 95.97(12) . . ?
C45 Ir2 C32 143.03(12) . . ?
C48 Ir2 C32 138.49(12) . . ?
C30 Ir2 C32 63.25(12) . . ?
C29 Ir2 C32 63.71(13) . . ?
C28 Ir2 C32 37.90(13) . . ?
N10 Ir2 C31 115.44(12) . . ?
C45 Ir2 C31 109.63(12) . . ?
C48 Ir2 C31 160.58(13) . . ?
C30 Ir2 C31 38.17(12) . . ?
C29 Ir2 C31 64.11(13) . . ?
C28 Ir2 C31 63.39(12) . . ?
C32 Ir2 C31 37.10(12) . . ?
C32 C28 C29 107.3(3) . . ?
C32 C28 C33 125.5(3) . . ?
C29 C28 C33 126.9(3) . . ?
C32 C28 Ir2 71.71(18) . . ?
C29 C28 Ir2 69.67(17) . . ?
C33 C28 Ir2 129.1(2) . . ?
C30 C29 C28 107.3(3) . . ?
C30 C29 C34 125.6(3) . . ?
C28 C29 C34 127.1(3) . . ?
C30 C29 Ir2 70.21(17) . . ?
C28 C29 Ir2 71.79(18) . . ?
C34 C29 Ir2 125.1(2) . . ?
C31 C30 C29 108.6(3) . . ?
C31 C30 C35 125.1(3) . . ?
C29 C30 C35 125.7(3) . . ?
C31 C30 Ir2 73.60(18) . . ?
C29 C30 Ir2 70.97(17) . . ?
C35 C30 Ir2 128.1(2) . . ?
C32 C31 C30 107.1(3) . . ?
C32 C31 C36 126.6(3) . . ?
C30 C31 C36 125.9(3) . . ?
C32 C31 Ir2 70.86(18) . . ?
C30 C31 Ir2 68.23(17) . . ?
C36 C31 Ir2 131.5(2) . . ?
C31 C32 C28 109.6(3) . . ?
C31 C32 C37 126.8(3) . . ?
C28 C32 C37 123.6(3) . . ?
C31 C32 Ir2 72.04(18) . . ?
C28 C32 Ir2 70.39(17) . . ?
C37 C32 Ir2 123.8(2) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 . . ?
N6 C38 H38A 109.5 . . ?
N6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 N6 C43 120.5(3) . . ?
C39 N6 C38 119.2(3) . . ?
C43 N6 C38 120.3(3) . . ?
N6 C39 C40 121.4(4) . . ?
N6 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C41 119.4(3) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 118.3(3) . . ?
C40 C41 H41 120.8 . . ?
C42 C41 H41 120.8 . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
N6 C43 C42 119.6(3) . . ?
N6 C43 C44 117.6(3) . . ?
C42 C43 C44 122.7(3) . . ?
N7 C44 C45 107.5(3) . . ?
N7 C44 C43 122.6(3) . . ?
C45 C44 C43 129.9(3) . . ?
N9 C45 C44 100.9(3) . . ?
N9 C45 Ir2 114.7(2) . . ?
C44 C45 Ir2 144.3(2) . . ?
N8 N7 C44 112.3(3) . . ?
N8 N7 C46 118.4(3) . . ?
C44 N7 C46 129.1(3) . . ?
N7 C46 H46A 109.5 . . ?
N7 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N7 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 N8 N9 102.9(2) . . ?
N8 N9 C45 116.4(3) . . ?
N8 N9 C47 124.8(3) . . ?
C45 N9 C47 118.8(3) . . ?
C52 C47 C48 125.4(3) . . ?
C52 C47 N9 122.9(3) . . ?
C48 C47 N9 111.6(3) . . ?
C47 C48 C49 115.5(3) . . ?
C47 C48 Ir2 116.4(2) . . ?
C49 C48 Ir2 127.7(2) . . ?
C48 C49 C50 120.8(3) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C51 C50 C49 121.0(3) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C52 120.0(3) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C47 C52 C51 117.3(3) . . ?
C47 C52 H52 121.3 . . ?
C51 C52 H52 121.3 . . ?
C53 N10 Ir2 173.2(3) . . ?
N10 C53 C54 178.5(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1 S1 O2 117.0(2) . . ?
O1 S1 O3 114.5(2) . . ?
O2 S1 O3 114.0(2) . . ?
O1 S1 C55 103.0(2) . . ?
O2 S1 C55 102.02(19) . . ?
O3 S1 C55 103.68(19) . . ?
F1 C55 F3 108.5(4) . . ?
F1 C55 F2 106.4(4) . . ?
F3 C55 F2 107.1(3) . . ?
F1 C55 S1 112.6(3) . . ?
F3 C55 S1 111.2(3) . . ?
F2 C55 S1 110.9(3) . . ?
O5 S2 O6 116.5(3) . . ?
O5 S2 O4 116.6(2) . . ?
O6 S2 O4 113.8(2) . . ?
O5 S2 C56 103.2(2) . . ?
O6 S2 C56 101.0(3) . . ?
O4 S2 C56 102.6(2) . . ?
F6 C56 F5 105.2(4) . . ?
F6 C56 F4 109.4(4) . . ?
F5 C56 F4 106.6(3) . . ?
F6 C56 S2 112.7(3) . . ?
F5 C56 S2 111.3(3) . . ?
F4 C56 S2 111.2(3) . . ?
O8 S3 O9 121.1(4) . . ?
O8 S3 O7 112.7(3) . . ?
O9 S3 O7 114.1(3) . . ?
O8 S3 C57 99.2(2) . . ?
O9 S3 C57 102.1(3) . . ?
O7 S3 C57 104.0(2) . . ?
F8 C57 F9 106.6(5) . . ?
F8 C57 F7 107.2(4) . . ?
F9 C57 F7 108.5(5) . . ?
F8 C57 S3 113.8(4) . . ?
F9 C57 S3 109.9(3) . . ?
F7 C57 S3 110.6(4) . . ?
O11 S4 O12 117.6(3) . . ?
O11 S4 O10 114.3(3) . . ?
O12 S4 O10 114.2(2) . . ?
O11 S4 C58 102.2(2) . . ?
O12 S4 C58 103.5(3) . . ?
O10 S4 C58 102.2(2) . . ?
F11 C58 F10 107.7(5) . . ?
F11 C58 F12 107.6(4) . . ?
F10 C58 F12 108.1(5) . . ?
F11 C58 S4 111.5(4) . . ?
F10 C58 S4 111.3(3) . . ?
F12 C58 S4 110.4(4) . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O13 C60 C61 122.2(4) . . ?
O13 C60 C59 121.3(4) . . ?
C61 C60 C59 116.5(4) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O14 C63 C64 121.5(8) . . ?
O14 C63 C62 119.9(7) . . ?
C64 C63 C62 118.6(7) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Ir1 C1 C5 -131.0(2) . . . . ?
C18 Ir1 C1 C5 56.9(2) . . . . ?
C21 Ir1 C1 C5 137.44(18) . . . . ?
C2 Ir1 C1 C5 -117.0(3) . . . . ?
C3 Ir1 C1 C5 -79.38(19) . . . . ?
C4 Ir1 C1 C5 -37.91(18) . . . . ?
N5 Ir1 C1 C2 -14.1(3) . . . . ?
C18 Ir1 C1 C2 173.88(18) . . . . ?
C21 Ir1 C1 C2 -105.6(2) . . . . ?
C5 Ir1 C1 C2 117.0(3) . . . . ?
C3 Ir1 C1 C2 37.59(18) . . . . ?
C4 Ir1 C1 C2 79.1(2) . . . . ?
N5 Ir1 C1 C6 107.7(3) . . . . ?
C18 Ir1 C1 C6 -64.4(3) . . . . ?
C21 Ir1 C1 C6 16.1(3) . . . . ?
C5 Ir1 C1 C6 -121.3(4) . . . . ?
C2 Ir1 C1 C6 121.7(4) . . . . ?
C3 Ir1 C1 C6 159.3(3) . . . . ?
C4 Ir1 C1 C6 -159.2(3) . . . . ?
C5 C1 C2 C3 -0.8(3) . . . . ?
C6 C1 C2 C3 176.0(3) . . . . ?
Ir1 C1 C2 C3 -62.8(2) . . . . ?
C5 C1 C2 C7 -174.6(3) . . . . ?
C6 C1 C2 C7 2.2(5) . . . . ?
Ir1 C1 C2 C7 123.5(3) . . . . ?
C5 C1 C2 Ir1 61.9(2) . . . . ?
C6 C1 C2 Ir1 -121.3(3) . . . . ?
N5 Ir1 C2 C3 -71.6(2) . . . . ?
C18 Ir1 C2 C3 97.4(5) . . . . ?
C21 Ir1 C2 C3 -161.50(18) . . . . ?
C5 Ir1 C2 C3 78.7(2) . . . . ?
C1 Ir1 C2 C3 116.6(3) . . . . ?
C4 Ir1 C2 C3 35.81(18) . . . . ?
N5 Ir1 C2 C1 171.74(18) . . . . ?
C18 Ir1 C2 C1 -19.2(6) . . . . ?
C21 Ir1 C2 C1 81.9(2) . . . . ?
C5 Ir1 C2 C1 -37.96(18) . . . . ?
C3 Ir1 C2 C1 -116.6(3) . . . . ?
C4 Ir1 C2 C1 -80.8(2) . . . . ?
N5 Ir1 C2 C7 49.5(3) . . . . ?
C18 Ir1 C2 C7 -141.5(4) . . . . ?
C21 Ir1 C2 C7 -40.4(3) . . . . ?
C5 Ir1 C2 C7 -160.2(4) . . . . ?
C1 Ir1 C2 C7 -122.2(4) . . . . ?
C3 Ir1 C2 C7 121.1(4) . . . . ?
C4 Ir1 C2 C7 157.0(4) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C7 C2 C3 C4 174.0(3) . . . . ?
Ir1 C2 C3 C4 -61.2(2) . . . . ?
C1 C2 C3 C8 -179.2(3) . . . . ?
C7 C2 C3 C8 -5.3(5) . . . . ?
Ir1 C2 C3 C8 119.4(3) . . . . ?
C1 C2 C3 Ir1 61.3(2) . . . . ?
C7 C2 C3 Ir1 -124.8(3) . . . . ?
N5 Ir1 C3 C4 -125.1(2) . . . . ?
C18 Ir1 C3 C4 -35.8(3) . . . . ?
C21 Ir1 C3 C4 148.0(2) . . . . ?
C5 Ir1 C3 C4 37.95(19) . . . . ?
C1 Ir1 C3 C4 81.2(2) . . . . ?
C2 Ir1 C3 C4 119.7(3) . . . . ?
N5 Ir1 C3 C2 115.19(19) . . . . ?
C18 Ir1 C3 C2 -155.56(19) . . . . ?
C21 Ir1 C3 C2 28.3(3) . . . . ?
C5 Ir1 C3 C2 -81.8(2) . . . . ?
C1 Ir1 C3 C2 -38.59(19) . . . . ?
C4 Ir1 C3 C2 -119.7(3) . . . . ?
N5 Ir1 C3 C8 -3.5(3) . . . . ?
C18 Ir1 C3 C8 85.8(3) . . . . ?
C21 Ir1 C3 C8 -90.4(3) . . . . ?
C5 Ir1 C3 C8 159.5(3) . . . . ?
C1 Ir1 C3 C8 -157.3(3) . . . . ?
C2 Ir1 C3 C8 -118.7(4) . . . . ?
C4 Ir1 C3 C8 121.6(4) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C8 C3 C4 C5 180.0(3) . . . . ?
Ir1 C3 C4 C5 -59.8(2) . . . . ?
C2 C3 C4 C9 -171.3(3) . . . . ?
C8 C3 C4 C9 8.0(5) . . . . ?
Ir1 C3 C4 C9 128.2(3) . . . . ?
C2 C3 C4 Ir1 60.5(2) . . . . ?
C8 C3 C4 Ir1 -120.2(3) . . . . ?
N5 Ir1 C4 C3 62.7(2) . . . . ?
C18 Ir1 C4 C3 157.51(19) . . . . ?
C21 Ir1 C4 C3 -93.2(4) . . . . ?
C5 Ir1 C4 C3 -117.7(3) . . . . ?
C1 Ir1 C4 C3 -79.6(2) . . . . ?
C2 Ir1 C4 C3 -36.36(19) . . . . ?
N5 Ir1 C4 C5 -179.61(18) . . . . ?
C18 Ir1 C4 C5 -84.8(2) . . . . ?
C21 Ir1 C4 C5 24.5(4) . . . . ?
C1 Ir1 C4 C5 38.05(18) . . . . ?
C2 Ir1 C4 C5 81.3(2) . . . . ?
C3 Ir1 C4 C5 117.7(3) . . . . ?
N5 Ir1 C4 C9 -59.5(3) . . . . ?
C18 Ir1 C4 C9 35.3(3) . . . . ?
C21 Ir1 C4 C9 144.6(4) . . . . ?
C5 Ir1 C4 C9 120.1(4) . . . . ?
C1 Ir1 C4 C9 158.1(4) . . . . ?
C2 Ir1 C4 C9 -158.6(4) . . . . ?
C3 Ir1 C4 C9 -122.2(4) . . . . ?
C2 C1 C5 C4 1.3(3) . . . . ?
C6 C1 C5 C4 -175.5(3) . . . . ?
Ir1 C1 C5 C4 63.8(2) . . . . ?
C2 C1 C5 C10 172.2(3) . . . . ?
C6 C1 C5 C10 -4.6(5) . . . . ?
Ir1 C1 C5 C10 -125.2(3) . . . . ?
C2 C1 C5 Ir1 -62.6(2) . . . . ?
C6 C1 C5 Ir1 120.6(3) . . . . ?
C3 C4 C5 C1 -1.2(3) . . . . ?
C9 C4 C5 C1 170.8(3) . . . . ?
Ir1 C4 C5 C1 -62.6(2) . . . . ?
C3 C4 C5 C10 -172.3(3) . . . . ?
C9 C4 C5 C10 -0.3(5) . . . . ?
Ir1 C4 C5 C10 126.3(3) . . . . ?
C3 C4 C5 Ir1 61.4(2) . . . . ?
C9 C4 C5 Ir1 -126.7(3) . . . . ?
N5 Ir1 C5 C1 117.7(3) . . . . ?
C18 Ir1 C5 C1 -137.02(18) . . . . ?
C21 Ir1 C5 C1 -53.2(2) . . . . ?
C2 Ir1 C5 C1 38.14(18) . . . . ?
C3 Ir1 C5 C1 80.3(2) . . . . ?
C4 Ir1 C5 C1 117.0(3) . . . . ?
N5 Ir1 C5 C4 0.8(3) . . . . ?
C18 Ir1 C5 C4 106.01(19) . . . . ?
C21 Ir1 C5 C4 -170.22(18) . . . . ?
C1 Ir1 C5 C4 -117.0(3) . . . . ?
C2 Ir1 C5 C4 -78.8(2) . . . . ?
C3 Ir1 C5 C4 -36.71(18) . . . . ?
N5 Ir1 C5 C10 -120.8(3) . . . . ?
C18 Ir1 C5 C10 -15.5(3) . . . . ?
C21 Ir1 C5 C10 68.3(3) . . . . ?
C1 Ir1 C5 C10 121.5(4) . . . . ?
C2 Ir1 C5 C10 159.7(3) . . . . ?
C3 Ir1 C5 C10 -158.2(3) . . . . ?
C4 Ir1 C5 C10 -121.5(4) . . . . ?
C16 N1 C12 C13 0.2(5) . . . . ?
C11 N1 C12 C13 -179.3(4) . . . . ?
N1 C12 C13 C14 1.3(6) . . . . ?
C12 C13 C14 C15 -1.4(5) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C12 N1 C16 C15 -1.5(5) . . . . ?
C11 N1 C16 C15 178.0(3) . . . . ?
C12 N1 C16 C17 176.3(3) . . . . ?
C11 N1 C16 C17 -4.2(5) . . . . ?
C14 C15 C16 N1 1.4(5) . . . . ?
C14 C15 C16 C17 -176.4(3) . . . . ?
N1 C16 C17 N2 109.4(3) . . . . ?
C15 C16 C17 N2 -72.9(4) . . . . ?
N1 C16 C17 C18 -74.2(4) . . . . ?
C15 C16 C17 C18 103.6(4) . . . . ?
N2 C17 C18 N4 -0.6(3) . . . . ?
C16 C17 C18 N4 -177.4(3) . . . . ?
N2 C17 C18 Ir1 -178.7(3) . . . . ?
C16 C17 C18 Ir1 4.4(6) . . . . ?
N5 Ir1 C18 N4 -84.6(2) . . . . ?
C21 Ir1 C18 N4 1.3(2) . . . . ?
C5 Ir1 C18 N4 123.0(2) . . . . ?
C1 Ir1 C18 N4 91.0(2) . . . . ?
C2 Ir1 C18 N4 105.9(5) . . . . ?
C3 Ir1 C18 N4 -176.15(19) . . . . ?
C4 Ir1 C18 N4 162.0(2) . . . . ?
N5 Ir1 C18 C17 93.5(4) . . . . ?
C21 Ir1 C18 C17 179.3(4) . . . . ?
C5 Ir1 C18 C17 -58.9(4) . . . . ?
C1 Ir1 C18 C17 -91.0(4) . . . . ?
C2 Ir1 C18 C17 -76.1(6) . . . . ?
C3 Ir1 C18 C17 1.9(5) . . . . ?
C4 Ir1 C18 C17 -20.0(4) . . . . ?
C18 C17 N2 N3 0.6(3) . . . . ?
C16 C17 N2 N3 177.7(3) . . . . ?
C18 C17 N2 C19 177.4(3) . . . . ?
C16 C17 N2 C19 -5.4(5) . . . . ?
C17 N2 N3 N4 -0.3(3) . . . . ?
C19 N2 N3 N4 -177.5(3) . . . . ?
N2 N3 N4 C18 -0.1(3) . . . . ?
N2 N3 N4 C20 179.6(3) . . . . ?
C17 C18 N4 N3 0.5(3) . . . . ?
Ir1 C18 N4 N3 179.3(2) . . . . ?
C17 C18 N4 C20 -179.3(2) . . . . ?
Ir1 C18 N4 C20 -0.5(3) . . . . ?
N3 N4 C20 C25 -2.1(5) . . . . ?
C18 N4 C20 C25 177.7(3) . . . . ?
N3 N4 C20 C21 179.1(3) . . . . ?
C18 N4 C20 C21 -1.2(4) . . . . ?
C25 C20 C21 C22 -0.4(4) . . . . ?
N4 C20 C21 C22 178.5(3) . . . . ?
C25 C20 C21 Ir1 -176.5(2) . . . . ?
N4 C20 C21 Ir1 2.3(3) . . . . ?
N5 Ir1 C21 C20 85.6(2) . . . . ?
C18 Ir1 C21 C20 -2.0(2) . . . . ?
C5 Ir1 C21 C20 -98.7(2) . . . . ?
C1 Ir1 C21 C20 -128.7(2) . . . . ?
C2 Ir1 C21 C20 -167.1(2) . . . . ?
C3 Ir1 C21 C20 175.6(2) . . . . ?
C4 Ir1 C21 C20 -116.5(4) . . . . ?
N5 Ir1 C21 C22 -90.0(3) . . . . ?
C18 Ir1 C21 C22 -177.6(3) . . . . ?
C5 Ir1 C21 C22 85.7(3) . . . . ?
C1 Ir1 C21 C22 55.7(3) . . . . ?
C2 Ir1 C21 C22 17.3(3) . . . . ?
C3 Ir1 C21 C22 0.0(4) . . . . ?
C4 Ir1 C21 C22 67.9(5) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
Ir1 C21 C22 C23 175.8(2) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C21 C20 C25 C24 0.4(5) . . . . ?
N4 C20 C25 C24 -178.3(3) . . . . ?
C23 C24 C25 C20 -0.2(5) . . . . ?
N10 Ir2 C28 C32 73.1(2) . . . . ?
C45 Ir2 C28 C32 -103.9(4) . . . . ?
C48 Ir2 C28 C32 159.68(18) . . . . ?
C30 Ir2 C28 C32 -78.7(2) . . . . ?
C29 Ir2 C28 C32 -117.1(3) . . . . ?
C31 Ir2 C28 C32 -36.03(19) . . . . ?
N10 Ir2 C28 C29 -169.76(18) . . . . ?
C45 Ir2 C28 C29 13.2(5) . . . . ?
C48 Ir2 C28 C29 -83.2(2) . . . . ?
C30 Ir2 C28 C29 38.38(19) . . . . ?
C32 Ir2 C28 C29 117.1(3) . . . . ?
C31 Ir2 C28 C29 81.1(2) . . . . ?
N10 Ir2 C28 C33 -48.1(3) . . . . ?
C45 Ir2 C28 C33 134.8(4) . . . . ?
C48 Ir2 C28 C33 38.4(3) . . . . ?
C30 Ir2 C28 C33 160.0(4) . . . . ?
C29 Ir2 C28 C33 121.6(4) . . . . ?
C32 Ir2 C28 C33 -121.2(4) . . . . ?
C31 Ir2 C28 C33 -157.3(4) . . . . ?
C32 C28 C29 C30 0.7(3) . . . . ?
C33 C28 C29 C30 174.2(3) . . . . ?
Ir2 C28 C29 C30 -61.6(2) . . . . ?
C32 C28 C29 C34 -177.1(3) . . . . ?
C33 C28 C29 C34 -3.6(5) . . . . ?
Ir2 C28 C29 C34 120.6(3) . . . . ?
C32 C28 C29 Ir2 62.3(2) . . . . ?
C33 C28 C29 Ir2 -124.2(3) . . . . ?
N10 Ir2 C29 C30 135.0(2) . . . . ?
C45 Ir2 C29 C30 -58.7(2) . . . . ?
C48 Ir2 C29 C30 -139.23(19) . . . . ?
C28 Ir2 C29 C30 116.8(3) . . . . ?
C32 Ir2 C29 C30 79.2(2) . . . . ?
C31 Ir2 C29 C30 37.74(18) . . . . ?
N10 Ir2 C29 C28 18.2(3) . . . . ?
C45 Ir2 C29 C28 -175.50(18) . . . . ?
C48 Ir2 C29 C28 104.0(2) . . . . ?
C30 Ir2 C29 C28 -116.8(3) . . . . ?
C32 Ir2 C29 C28 -37.57(19) . . . . ?
C31 Ir2 C29 C28 -79.1(2) . . . . ?
N10 Ir2 C29 C34 -104.8(3) . . . . ?
C45 Ir2 C29 C34 61.5(3) . . . . ?
C48 Ir2 C29 C34 -19.0(3) . . . . ?
C30 Ir2 C29 C34 120.2(4) . . . . ?
C28 Ir2 C29 C34 -123.0(4) . . . . ?
C32 Ir2 C29 C34 -160.5(3) . . . . ?
C31 Ir2 C29 C34 158.0(3) . . . . ?
C28 C29 C30 C31 -1.8(3) . . . . ?
C34 C29 C30 C31 176.0(3) . . . . ?
Ir2 C29 C30 C31 -64.4(2) . . . . ?
C28 C29 C30 C35 -173.6(3) . . . . ?
C34 C29 C30 C35 4.3(5) . . . . ?
Ir2 C29 C30 C35 123.8(3) . . . . ?
C28 C29 C30 Ir2 62.6(2) . . . . ?
C34 C29 C30 Ir2 -119.5(3) . . . . ?
N10 Ir2 C30 C31 -4.8(4) . . . . ?
C45 Ir2 C30 C31 -108.06(19) . . . . ?
C48 Ir2 C30 C31 168.65(18) . . . . ?
C29 Ir2 C30 C31 117.0(3) . . . . ?
C28 Ir2 C30 C31 78.9(2) . . . . ?
C32 Ir2 C30 C31 36.48(19) . . . . ?
N10 Ir2 C30 C29 -121.8(3) . . . . ?
C45 Ir2 C30 C29 134.94(19) . . . . ?
C48 Ir2 C30 C29 51.6(2) . . . . ?
C28 Ir2 C30 C29 -38.10(19) . . . . ?
C32 Ir2 C30 C29 -80.5(2) . . . . ?
C31 Ir2 C30 C29 -117.0(3) . . . . ?
N10 Ir2 C30 C35 117.3(3) . . . . ?
C45 Ir2 C30 C35 14.1(3) . . . . ?
C48 Ir2 C30 C35 -69.2(3) . . . . ?
C29 Ir2 C30 C35 -120.9(4) . . . . ?
C28 Ir2 C30 C35 -159.0(4) . . . . ?
C32 Ir2 C30 C35 158.6(4) . . . . ?
C31 Ir2 C30 C35 122.1(4) . . . . ?
C29 C30 C31 C32 2.3(4) . . . . ?
C35 C30 C31 C32 174.1(3) . . . . ?
Ir2 C30 C31 C32 -60.5(2) . . . . ?
C29 C30 C31 C36 -170.9(3) . . . . ?
C35 C30 C31 C36 0.9(5) . . . . ?
Ir2 C30 C31 C36 126.3(3) . . . . ?
C29 C30 C31 Ir2 62.7(2) . . . . ?
C35 C30 C31 Ir2 -125.4(3) . . . . ?
N10 Ir2 C31 C32 -64.0(2) . . . . ?
C45 Ir2 C31 C32 -159.2(2) . . . . ?
C48 Ir2 C31 C32 89.0(4) . . . . ?
C30 Ir2 C31 C32 118.3(3) . . . . ?
C29 Ir2 C31 C32 80.0(2) . . . . ?
C28 Ir2 C31 C32 36.8(2) . . . . ?
N10 Ir2 C31 C30 177.62(18) . . . . ?
C45 Ir2 C31 C30 82.5(2) . . . . ?
C48 Ir2 C31 C30 -29.3(4) . . . . ?
C29 Ir2 C31 C30 -38.37(19) . . . . ?
C28 Ir2 C31 C30 -81.5(2) . . . . ?
C32 Ir2 C31 C30 -118.3(3) . . . . ?
N10 Ir2 C31 C36 58.3(4) . . . . ?
C45 Ir2 C31 C36 -36.9(4) . . . . ?
C48 Ir2 C31 C36 -148.7(4) . . . . ?
C30 Ir2 C31 C36 -119.3(4) . . . . ?
C29 Ir2 C31 C36 -157.7(4) . . . . ?
C28 Ir2 C31 C36 159.1(4) . . . . ?
C32 Ir2 C31 C36 122.3(4) . . . . ?
C30 C31 C32 C28 -1.9(4) . . . . ?
C36 C31 C32 C28 171.3(3) . . . . ?
Ir2 C31 C32 C28 -60.7(2) . . . . ?
C30 C31 C32 C37 178.0(3) . . . . ?
C36 C31 C32 C37 -8.9(6) . . . . ?
Ir2 C31 C32 C37 119.2(3) . . . . ?
C30 C31 C32 Ir2 58.8(2) . . . . ?
C36 C31 C32 Ir2 -128.1(3) . . . . ?
C29 C28 C32 C31 0.8(4) . . . . ?
C33 C28 C32 C31 -172.9(3) . . . . ?
Ir2 C28 C32 C31 61.7(2) . . . . ?
C29 C28 C32 C37 -179.1(3) . . . . ?
C33 C28 C32 C37 7.3(5) . . . . ?
Ir2 C28 C32 C37 -118.2(3) . . . . ?
C29 C28 C32 Ir2 -60.9(2) . . . . ?
C33 C28 C32 Ir2 125.4(3) . . . . ?
N10 Ir2 C32 C31 125.3(2) . . . . ?
C45 Ir2 C32 C31 33.8(3) . . . . ?
C48 Ir2 C32 C31 -149.9(2) . . . . ?
C30 Ir2 C32 C31 -37.5(2) . . . . ?
C29 Ir2 C32 C31 -81.1(2) . . . . ?
C28 Ir2 C32 C31 -119.3(3) . . . . ?
N10 Ir2 C32 C28 -115.40(19) . . . . ?
C45 Ir2 C32 C28 153.1(2) . . . . ?
C48 Ir2 C32 C28 -30.6(3) . . . . ?
C30 Ir2 C32 C28 81.8(2) . . . . ?
C29 Ir2 C32 C28 38.20(19) . . . . ?
C31 Ir2 C32 C28 119.3(3) . . . . ?
N10 Ir2 C32 C37 2.5(3) . . . . ?
C45 Ir2 C32 C37 -88.9(3) . . . . ?
C48 Ir2 C32 C37 87.4(3) . . . . ?
C30 Ir2 C32 C37 -160.3(3) . . . . ?
C29 Ir2 C32 C37 156.1(3) . . . . ?
C28 Ir2 C32 C37 117.9(4) . . . . ?
C31 Ir2 C32 C37 -122.7(4) . . . . ?
C43 N6 C39 C40 -0.2(5) . . . . ?
C38 N6 C39 C40 178.7(4) . . . . ?
N6 C39 C40 C41 -1.1(6) . . . . ?
C39 C40 C41 C42 1.1(6) . . . . ?
C40 C41 C42 C43 0.3(5) . . . . ?
C39 N6 C43 C42 1.5(5) . . . . ?
C38 N6 C43 C42 -177.3(3) . . . . ?
C39 N6 C43 C44 -177.3(3) . . . . ?
C38 N6 C43 C44 3.9(5) . . . . ?
C41 C42 C43 N6 -1.6(5) . . . . ?
C41 C42 C43 C44 177.2(3) . . . . ?
N6 C43 C44 N7 -107.3(4) . . . . ?
C42 C43 C44 N7 73.9(4) . . . . ?
N6 C43 C44 C45 75.4(4) . . . . ?
C42 C43 C44 C45 -103.4(4) . . . . ?
N7 C44 C45 N9 0.0(3) . . . . ?
C43 C44 C45 N9 177.6(3) . . . . ?
N7 C44 C45 Ir2 175.9(3) . . . . ?
C43 C44 C45 Ir2 -6.5(6) . . . . ?
N10 Ir2 C45 N9 81.0(2) . . . . ?
C48 Ir2 C45 N9 -1.7(2) . . . . ?
C30 Ir2 C45 N9 -124.8(2) . . . . ?
C29 Ir2 C45 N9 -91.7(2) . . . . ?
C28 Ir2 C45 N9 -101.8(5) . . . . ?
C32 Ir2 C45 N9 175.8(2) . . . . ?
C31 Ir2 C45 N9 -163.4(2) . . . . ?
N10 Ir2 C45 C44 -94.6(4) . . . . ?
C48 Ir2 C45 C44 -177.3(4) . . . . ?
C30 Ir2 C45 C44 59.6(4) . . . . ?
C29 Ir2 C45 C44 92.7(4) . . . . ?
C28 Ir2 C45 C44 82.6(6) . . . . ?
C32 Ir2 C45 C44 0.2(5) . . . . ?
C31 Ir2 C45 C44 21.1(4) . . . . ?
C45 C44 N7 N8 -0.1(4) . . . . ?
C43 C44 N7 N8 -178.0(3) . . . . ?
C45 C44 N7 C46 -174.6(3) . . . . ?
C43 C44 N7 C46 7.5(5) . . . . ?
C44 N7 N8 N9 0.2(3) . . . . ?
C46 N7 N8 N9 175.4(3) . . . . ?
N7 N8 N9 C45 -0.3(3) . . . . ?
N7 N8 N9 C47 -177.9(3) . . . . ?
C44 C45 N9 N8 0.2(3) . . . . ?
Ir2 C45 N9 N8 -177.2(2) . . . . ?
C44 C45 N9 C47 178.0(3) . . . . ?
Ir2 C45 N9 C47 0.6(3) . . . . ?
N8 N9 C47 C52 2.3(5) . . . . ?
C45 N9 C47 C52 -175.2(3) . . . . ?
N8 N9 C47 C48 179.2(3) . . . . ?
C45 N9 C47 C48 1.7(4) . . . . ?
C52 C47 C48 C49 0.4(5) . . . . ?
N9 C47 C48 C49 -176.4(3) . . . . ?
C52 C47 C48 Ir2 173.7(2) . . . . ?
N9 C47 C48 Ir2 -3.1(3) . . . . ?
N10 Ir2 C48 C47 -84.9(2) . . . . ?
C45 Ir2 C48 C47 2.7(2) . . . . ?
C30 Ir2 C48 C47 98.0(2) . . . . ?
C29 Ir2 C48 C47 127.7(2) . . . . ?
C28 Ir2 C48 C47 166.2(2) . . . . ?
C32 Ir2 C48 C47 -175.0(2) . . . . ?
C31 Ir2 C48 C47 119.5(4) . . . . ?
N10 Ir2 C48 C49 87.4(3) . . . . ?
C45 Ir2 C48 C49 175.0(3) . . . . ?
C30 Ir2 C48 C49 -89.7(3) . . . . ?
C29 Ir2 C48 C49 -60.0(3) . . . . ?
C28 Ir2 C48 C49 -21.5(3) . . . . ?
C32 Ir2 C48 C49 -2.7(4) . . . . ?
C31 Ir2 C48 C49 -68.2(5) . . . . ?
C47 C48 C49 C50 0.0(4) . . . . ?
Ir2 C48 C49 C50 -172.3(2) . . . . ?
C48 C49 C50 C51 -0.1(5) . . . . ?
C49 C50 C51 C52 -0.3(5) . . . . ?
C48 C47 C52 C51 -0.8(5) . . . . ?
N9 C47 C52 C51 175.7(3) . . . . ?
C50 C51 C52 C47 0.7(5) . . . . ?
O1 S1 C55 F1 174.6(3) . . . . ?
O2 S1 C55 F1 -63.7(4) . . . . ?
O3 S1 C55 F1 55.0(4) . . . . ?
O1 S1 C55 F3 -63.5(3) . . . . ?
O2 S1 C55 F3 58.2(3) . . . . ?
O3 S1 C55 F3 176.9(3) . . . . ?
O1 S1 C55 F2 55.5(3) . . . . ?
O2 S1 C55 F2 177.2(3) . . . . ?
O3 S1 C55 F2 -64.1(3) . . . . ?
O5 S2 C56 F6 179.0(4) . . . . ?
O6 S2 C56 F6 -60.2(4) . . . . ?
O4 S2 C56 F6 57.4(4) . . . . ?
O5 S2 C56 F5 61.0(4) . . . . ?
O6 S2 C56 F5 -178.2(3) . . . . ?
O4 S2 C56 F5 -60.5(3) . . . . ?
O5 S2 C56 F4 -57.7(4) . . . . ?
O6 S2 C56 F4 63.1(3) . . . . ?
O4 S2 C56 F4 -179.2(3) . . . . ?
O8 S3 C57 F8 172.8(4) . . . . ?
O9 S3 C57 F8 -62.5(5) . . . . ?
O7 S3 C57 F8 56.5(4) . . . . ?
O8 S3 C57 F9 53.4(5) . . . . ?
O9 S3 C57 F9 178.1(5) . . . . ?
O7 S3 C57 F9 -62.9(5) . . . . ?
O8 S3 C57 F7 -66.4(4) . . . . ?
O9 S3 C57 F7 58.3(5) . . . . ?
O7 S3 C57 F7 177.3(4) . . . . ?
O11 S4 C58 F11 -178.9(4) . . . . ?
O12 S4 C58 F11 -56.3(4) . . . . ?
O10 S4 C58 F11 62.6(4) . . . . ?
O11 S4 C58 F10 60.8(4) . . . . ?
O12 S4 C58 F10 -176.6(4) . . . . ?
O10 S4 C58 F10 -57.8(4) . . . . ?
O11 S4 C58 F12 -59.3(5) . . . . ?
O12 S4 C58 F12 63.4(4) . . . . ?
O10 S4 C58 F12 -177.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        31.08
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         4.328
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.148
_database_code_depnum_ccdc_archive 'CCDC 850697'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_alb84(6b)
#TrackingRef 'alb25pub.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H30 Ir N5, 2 (C F3 O3 S)'
_chemical_formula_sum            'C28 H30 F6 Ir N5 O6 S2'
_chemical_formula_weight         902.89

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'
S S 0.1246 0.1234 '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   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   15.4068(2)
_cell_length_b                   12.8634(1)
_cell_length_c                   17.5263(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.099(1)
_cell_angle_gamma                90.00
_cell_volume                     3383.05(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15739
_cell_measurement_theta_min      3.3781
_cell_measurement_theta_max      29.9735

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2305
_exptl_crystal_size_mid          0.1793
_exptl_crystal_size_min          0.1190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    4.151
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37623
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         30.04
_reflns_number_total             9893
_reflns_number_gt                8357
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0171P)²+3.0647P] where P=(Fo²+2Fc²)/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         9893
_refine_ls_number_parameters     440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0532
_refine_ls_wR_factor_gt          0.0492
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.004
_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
Ir Ir 0.503495(6) 0.287020(6) 0.217274(5) 0.00981(3) Uani 1 1 d . . .
C1 C 0.46184(17) 0.45202(17) 0.22652(14) 0.0131(5) Uani 1 1 d . . .
C2 C 0.48917(17) 0.43919(17) 0.15519(14) 0.0133(5) Uani 1 1 d . . .
C3 C 0.58093(17) 0.40326(17) 0.17244(14) 0.0123(5) Uani 1 1 d . . .
C4 C 0.61078(17) 0.39760(17) 0.25671(14) 0.0127(5) Uani 1 1 d . . .
C5 C 0.53619(18) 0.42195(17) 0.29018(14) 0.0138(5) Uani 1 1 d . . .
C6 C 0.37560(19) 0.4970(2) 0.23577(17) 0.0219(6) Uani 1 1 d . . .
H6A H 0.3783 0.5730 0.2332 0.033 Uiso 1 1 calc R . .
H6B H 0.3646 0.4761 0.2865 0.033 Uiso 1 1 calc R . .
H6C H 0.3272 0.4715 0.1936 0.033 Uiso 1 1 calc R . .
C7 C 0.43328(19) 0.4595(2) 0.07502(15) 0.0195(6) Uani 1 1 d . . .
H7A H 0.3709 0.4428 0.0739 0.029 Uiso 1 1 calc R . .
H7B H 0.4542 0.4161 0.0369 0.029 Uiso 1 1 calc R . .
H7C H 0.4381 0.5330 0.0617 0.029 Uiso 1 1 calc R . .
C8 C 0.63663(18) 0.39352(19) 0.11326(14) 0.0168(5) Uani 1 1 d . . .
H8A H 0.6483 0.4628 0.0946 0.025 Uiso 1 1 calc R . .
H8B H 0.6049 0.3516 0.0690 0.025 Uiso 1 1 calc R . .
H8C H 0.6932 0.3598 0.1373 0.025 Uiso 1 1 calc R . .
C9 C 0.70258(18) 0.37426(19) 0.30280(15) 0.0174(5) Uani 1 1 d . . .
H9A H 0.7383 0.3462 0.2679 0.026 Uiso 1 1 calc R . .
H9B H 0.6995 0.3230 0.3435 0.026 Uiso 1 1 calc R . .
H9C H 0.7303 0.4382 0.3273 0.026 Uiso 1 1 calc R . .
C10 C 0.5371(2) 0.4263(2) 0.37598(15) 0.0204(6) Uani 1 1 d . . .
H10A H 0.5838 0.3804 0.4049 0.031 Uiso 1 1 calc R . .
H10B H 0.4791 0.4037 0.3841 0.031 Uiso 1 1 calc R . .
H10C H 0.5488 0.4978 0.3949 0.031 Uiso 1 1 calc R . .
N1 N 0.41508(14) 0.21309(15) 0.27781(12) 0.0132(4) Uani 1 1 d . . .
C11 C 0.33242(18) 0.2480(2) 0.27558(15) 0.0164(5) Uani 1 1 d . . .
H11 H 0.3089 0.3023 0.2402 0.020 Uiso 1 1 calc R . .
C12 C 0.28061(19) 0.2073(2) 0.32311(16) 0.0213(6) Uani 1 1 d . . .
H12 H 0.2234 0.2354 0.3221 0.026 Uiso 1 1 calc R . .
C13 C 0.31312(19) 0.1249(2) 0.37228(15) 0.0214(6) Uani 1 1 d . . .
H13 H 0.2786 0.0967 0.4058 0.026 Uiso 1 1 calc R . .
C14 C 0.39623(18) 0.08393(19) 0.37224(14) 0.0168(5) Uani 1 1 d . . .
H14 H 0.4184 0.0256 0.4040 0.020 Uiso 1 1 calc R . .
C15 C 0.44646(17) 0.12951(18) 0.32501(14) 0.0141(5) Uani 1 1 d . . .
C16 C 0.53425(17) 0.10162(17) 0.31545(14) 0.0126(5) Uani 1 1 d . . .
C17 C 0.57240(17) 0.15909(17) 0.26481(14) 0.0123(5) Uani 1 1 d . . .
N2 N 0.59225(15) 0.02465(15) 0.34537(12) 0.0148(4) Uani 1 1 d . . .
C18 C 0.5843(2) -0.05917(19) 0.39999(15) 0.0208(6) Uani 1 1 d . . .
H18A H 0.6387 -0.1013 0.4103 0.031 Uiso 1 1 calc R . .
H18B H 0.5330 -0.1030 0.3769 0.031 Uiso 1 1 calc R . .
H18C H 0.5758 -0.0292 0.4492 0.031 Uiso 1 1 calc R . .
N3 N 0.66509(15) 0.02845(15) 0.31761(12) 0.0159(4) Uani 1 1 d . . .
N4 N 0.65136(14) 0.11067(15) 0.26867(12) 0.0128(4) Uani 1 1 d . . .
C19 C 0.71834(17) 0.13102(18) 0.22509(15) 0.0145(5) Uani 1 1 d . . .
C20 C 0.80671(18) 0.14070(19) 0.26410(16) 0.0190(5) Uani 1 1 d . . .
H20 H 0.8239 0.1350 0.3195 0.023 Uiso 1 1 calc R . .
C21 C 0.86941(19) 0.15887(19) 0.22029(17) 0.0219(6) Uani 1 1 d . . .
H21 H 0.9305 0.1653 0.2458 0.026 Uiso 1 1 calc R . .
C22 C 0.8440(2) 0.1677(2) 0.13979(18) 0.0236(6) Uani 1 1 d . . .
H22 H 0.8877 0.1805 0.1104 0.028 Uiso 1 1 calc R . .
C23 C 0.7548(2) 0.15813(19) 0.10135(17) 0.0220(6) Uani 1 1 d . . .
H23 H 0.7376 0.1645 0.0460 0.026 Uiso 1 1 calc R . .
C24 C 0.69096(18) 0.13915(19) 0.14475(15) 0.0172(5) Uani 1 1 d . . .
H24 H 0.6298 0.1320 0.1195 0.021 Uiso 1 1 calc R . .
N5 N 0.44118(14) 0.20211(14) 0.12109(12) 0.0128(4) Uani 1 1 d . . .
C25 C 0.40481(17) 0.15972(18) 0.06632(14) 0.0148(5) Uani 1 1 d . . .
C26 C 0.35734(19) 0.1054(2) -0.00353(15) 0.0202(6) Uani 1 1 d . . .
H26A H 0.3624 0.1449 -0.0502 0.030 Uiso 1 1 calc R . .
H26B H 0.2944 0.0986 -0.0021 0.030 Uiso 1 1 calc R . .
H26C H 0.3833 0.0362 -0.0054 0.030 Uiso 1 1 calc R . .
O1 O 0.44375(14) 0.85670(16) 0.01664(11) 0.0271(5) Uani 1 1 d . . .
O2 O 0.53076(16) 0.72769(16) 0.10170(13) 0.0329(5) Uani 1 1 d . . .
O3 O 0.37003(17) 0.73444(18) 0.08622(15) 0.0407(6) Uani 1 1 d . . .
S1 S 0.45068(5) 0.78848(5) 0.08299(4) 0.01914(13) Uani 1 1 d . . .
C27 C 0.4644(2) 0.8809(2) 0.16354(16) 0.0274(7) Uani 1 1 d . . .
F1 F 0.39581(16) 0.94680(14) 0.15426(11) 0.0453(5) Uani 1 1 d . . .
F2 F 0.46947(17) 0.83416(15) 0.23247(10) 0.0487(6) Uani 1 1 d . . .
F3 F 0.53776(16) 0.93771(17) 0.16907(12) 0.0549(6) Uani 1 1 d . . .
O4 O 0.18371(15) 0.26681(15) -0.02928(12) 0.0283(5) Uani 1 1 d . . .
O5 O 0.22451(15) 0.36783(17) 0.09109(13) 0.0349(5) Uani 1 1 d . . .
O6 O 0.07190(14) 0.36786(15) 0.01578(12) 0.0284(5) Uani 1 1 d . . .
S2 S 0.15619(5) 0.31393(5) 0.03573(4) 0.01782(13) Uani 1 1 d . . .
C28 C 0.1316(2) 0.2041(2) 0.09300(17) 0.0284(7) Uani 1 1 d . . .
F4 F 0.10690(15) 0.23472(14) 0.15728(10) 0.0385(5) Uani 1 1 d . . .
F5 F 0.06496(16) 0.14614(16) 0.05264(12) 0.0526(6) Uani 1 1 d . . .
F6 F 0.20236(17) 0.14201(16) 0.11519(13) 0.0547(6) Uani 1 1 d . . .


_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
Ir C17 2.032(2) . ?
Ir N5 2.055(2) . ?
Ir N1 2.131(2) . ?
Ir C5 2.146(2) . ?
Ir C3 2.168(2) . ?
Ir C4 2.172(2) . ?
Ir C2 2.226(2) . ?
Ir C1 2.234(2) . ?
C1 C2 1.416(3) . ?
C1 C5 1.458(3) . ?
C1 C6 1.491(4) . ?
C2 C3 1.453(4) . ?
C2 C7 1.495(3) . ?
C3 C4 1.446(3) . ?
C3 C8 1.494(4) . ?
C4 C5 1.438(4) . ?
C4 C9 1.492(3) . ?
C5 C10 1.502(3) . ?
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 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N1 C11 1.342(3) . ?
N1 C15 1.376(3) . ?
C11 C12 1.381(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.445(4) . ?
C16 N2 1.357(3) . ?
C16 C17 1.384(3) . ?
C17 N4 1.355(3) . ?
N2 N3 1.321(3) . ?
N2 C18 1.465(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N3 N4 1.348(3) . ?
N4 C19 1.440(3) . ?
C19 C24 1.379(4) . ?
C19 C20 1.384(4) . ?
C20 C21 1.383(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N5 C25 1.135(3) . ?
C25 C26 1.454(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O1 S1 1.441(2) . ?
O2 S1 1.434(2) . ?
O3 S1 1.436(2) . ?
S1 C27 1.821(3) . ?
C27 F3 1.330(4) . ?
C27 F1 1.335(4) . ?
C27 F2 1.336(3) . ?
O4 S2 1.437(2) . ?
O5 S2 1.438(2) . ?
O6 S2 1.444(2) . ?
S2 C28 1.822(3) . ?
C28 F4 1.328(3) . ?
C28 F5 1.335(4) . ?
C28 F6 1.336(4) . ?

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
C17 Ir N5 90.54(8) . . ?
C17 Ir N1 76.58(9) . . ?
N5 Ir N1 86.49(8) . . ?
C17 Ir C5 112.36(9) . . ?
N5 Ir C5 157.09(8) . . ?
N1 Ir C5 98.90(9) . . ?
C17 Ir C3 115.33(10) . . ?
N5 Ir C3 105.21(8) . . ?
N1 Ir C3 162.65(8) . . ?
C5 Ir C3 65.41(9) . . ?
C17 Ir C4 96.36(9) . . ?
N5 Ir C4 142.16(9) . . ?
N1 Ir C4 131.32(8) . . ?
C5 Ir C4 38.90(10) . . ?
C3 Ir C4 38.92(9) . . ?
C17 Ir C2 153.81(10) . . ?
N5 Ir C2 95.18(8) . . ?
N1 Ir C2 129.20(9) . . ?
C5 Ir C2 64.14(9) . . ?
C3 Ir C2 38.58(9) . . ?
C4 Ir C2 64.13(9) . . ?
C17 Ir C1 150.67(9) . . ?
N5 Ir C1 118.43(8) . . ?
N1 Ir C1 99.28(9) . . ?
C5 Ir C1 38.83(9) . . ?
C3 Ir C1 64.01(9) . . ?
C4 Ir C1 64.21(9) . . ?
C2 Ir C1 37.03(9) . . ?
C2 C1 C5 107.8(2) . . ?
C2 C1 C6 126.3(2) . . ?
C5 C1 C6 125.8(2) . . ?
C2 C1 Ir 71.19(13) . . ?
C5 C1 Ir 67.34(12) . . ?
C6 C1 Ir 130.85(18) . . ?
C1 C2 C3 108.9(2) . . ?
C1 C2 C7 125.9(2) . . ?
C3 C2 C7 125.3(2) . . ?
C1 C2 Ir 71.78(13) . . ?
C3 C2 Ir 68.56(12) . . ?
C7 C2 Ir 125.84(16) . . ?
C4 C3 C2 107.3(2) . . ?
C4 C3 C8 127.2(2) . . ?
C2 C3 C8 124.6(2) . . ?
C4 C3 Ir 70.66(13) . . ?
C2 C3 Ir 72.87(14) . . ?
C8 C3 Ir 130.06(16) . . ?
C5 C4 C3 107.9(2) . . ?
C5 C4 C9 124.8(2) . . ?
C3 C4 C9 127.3(2) . . ?
C5 C4 Ir 69.60(14) . . ?
C3 C4 Ir 70.42(13) . . ?
C9 C4 Ir 126.90(16) . . ?
C4 C5 C1 107.9(2) . . ?
C4 C5 C10 126.2(2) . . ?
C1 C5 C10 125.7(2) . . ?
C4 C5 Ir 71.49(13) . . ?
C1 C5 Ir 73.83(13) . . ?
C10 C5 Ir 125.04(17) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 N1 C15 118.7(2) . . ?
C11 N1 Ir 123.07(16) . . ?
C15 N1 Ir 118.10(17) . . ?
N1 C11 C12 122.0(2) . . ?
N1 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 118.8(2) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
N1 C15 C14 121.5(2) . . ?
N1 C15 C16 109.6(2) . . ?
C14 C15 C16 128.9(2) . . ?
N2 C16 C17 107.4(2) . . ?
N2 C16 C15 133.5(2) . . ?
C17 C16 C15 119.1(2) . . ?
N4 C17 C16 103.3(2) . . ?
N4 C17 Ir 140.60(19) . . ?
C16 C17 Ir 115.92(18) . . ?
N3 N2 C16 111.7(2) . . ?
N3 N2 C18 118.1(2) . . ?
C16 N2 C18 130.1(2) . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 N3 N4 103.86(19) . . ?
N3 N4 C17 113.7(2) . . ?
N3 N4 C19 116.9(2) . . ?
C17 N4 C19 129.3(2) . . ?
C24 C19 C20 122.5(3) . . ?
C24 C19 N4 117.7(2) . . ?
C20 C19 N4 119.8(2) . . ?
C21 C20 C19 118.3(3) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C19 C24 C23 118.7(3) . . ?
C19 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C25 N5 Ir 176.53(19) . . ?
N5 C25 C26 179.4(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 S1 O3 115.73(15) . . ?
O2 S1 O1 114.77(13) . . ?
O3 S1 O1 114.83(14) . . ?
O2 S1 C27 103.65(14) . . ?
O3 S1 C27 103.60(15) . . ?
O1 S1 C27 101.66(12) . . ?
F3 C27 F1 107.2(2) . . ?
F3 C27 F2 107.9(3) . . ?
F1 C27 F2 106.1(3) . . ?
F3 C27 S1 111.3(2) . . ?
F1 C27 S1 111.7(2) . . ?
F2 C27 S1 112.30(19) . . ?
O4 S2 O5 115.85(14) . . ?
O4 S2 O6 114.93(13) . . ?
O5 S2 O6 114.37(13) . . ?
O4 S2 C28 104.20(13) . . ?
O5 S2 C28 102.36(14) . . ?
O6 S2 C28 102.60(14) . . ?
F4 C28 F5 106.3(3) . . ?
F4 C28 F6 107.6(2) . . ?
F5 C28 F6 107.4(2) . . ?
F4 C28 S2 111.88(19) . . ?
F5 C28 S2 111.8(2) . . ?
F6 C28 S2 111.5(2) . . ?

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
C17 Ir C1 C2 133.0(2) . . . . ?
N5 Ir C1 C2 -56.83(17) . . . . ?
N1 Ir C1 C2 -147.86(14) . . . . ?
C5 Ir C1 C2 119.5(2) . . . . ?
C3 Ir C1 C2 37.07(14) . . . . ?
C4 Ir C1 C2 80.54(15) . . . . ?
C17 Ir C1 C5 13.6(3) . . . . ?
N5 Ir C1 C5 -176.28(14) . . . . ?
N1 Ir C1 C5 92.69(15) . . . . ?
C3 Ir C1 C5 -82.38(16) . . . . ?
C4 Ir C1 C5 -38.91(15) . . . . ?
C2 Ir C1 C5 -119.5(2) . . . . ?
C17 Ir C1 C6 -104.9(3) . . . . ?
N5 Ir C1 C6 65.3(3) . . . . ?
N1 Ir C1 C6 -25.8(2) . . . . ?
C5 Ir C1 C6 -118.4(3) . . . . ?
C3 Ir C1 C6 159.2(3) . . . . ?
C4 Ir C1 C6 -157.4(3) . . . . ?
C2 Ir C1 C6 122.1(3) . . . . ?
C5 C1 C2 C3 -1.2(3) . . . . ?
C6 C1 C2 C3 173.9(2) . . . . ?
Ir C1 C2 C3 -58.73(15) . . . . ?
C5 C1 C2 C7 179.1(2) . . . . ?
C6 C1 C2 C7 -5.9(4) . . . . ?
Ir C1 C2 C7 121.5(2) . . . . ?
C5 C1 C2 Ir 57.55(15) . . . . ?
C6 C1 C2 Ir -127.4(2) . . . . ?
C17 Ir C2 C1 -125.8(2) . . . . ?
N5 Ir C2 C1 132.34(14) . . . . ?
N1 Ir C2 C1 42.66(17) . . . . ?
C5 Ir C2 C1 -37.36(14) . . . . ?
C3 Ir C2 C1 -119.7(2) . . . . ?
C4 Ir C2 C1 -80.80(15) . . . . ?
C17 Ir C2 C3 -6.1(3) . . . . ?
N5 Ir C2 C3 -107.99(14) . . . . ?
N1 Ir C2 C3 162.32(12) . . . . ?
C5 Ir C2 C3 82.31(15) . . . . ?
C4 Ir C2 C3 38.86(14) . . . . ?
C1 Ir C2 C3 119.7(2) . . . . ?
C17 Ir C2 C7 112.7(3) . . . . ?
N5 Ir C2 C7 10.8(2) . . . . ?
N1 Ir C2 C7 -78.9(2) . . . . ?
C5 Ir C2 C7 -158.9(3) . . . . ?
C3 Ir C2 C7 118.8(3) . . . . ?
C4 Ir C2 C7 157.6(3) . . . . ?
C1 Ir C2 C7 -121.6(3) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C7 C2 C3 C4 177.8(2) . . . . ?
Ir C2 C3 C4 -62.66(15) . . . . ?
C1 C2 C3 C8 -172.0(2) . . . . ?
C7 C2 C3 C8 7.7(4) . . . . ?
Ir C2 C3 C8 127.3(2) . . . . ?
C1 C2 C3 Ir 60.72(16) . . . . ?
C7 C2 C3 Ir -119.5(2) . . . . ?
C17 Ir C3 C4 -66.97(16) . . . . ?
N5 Ir C3 C4 -164.99(14) . . . . ?
N1 Ir C3 C4 63.9(3) . . . . ?
C5 Ir C3 C4 37.29(14) . . . . ?
C2 Ir C3 C4 116.0(2) . . . . ?
C1 Ir C3 C4 80.41(15) . . . . ?
C17 Ir C3 C2 177.01(13) . . . . ?
N5 Ir C3 C2 78.99(14) . . . . ?
N1 Ir C3 C2 -52.1(3) . . . . ?
C5 Ir C3 C2 -78.72(15) . . . . ?
C4 Ir C3 C2 -116.0(2) . . . . ?
C1 Ir C3 C2 -35.61(13) . . . . ?
C17 Ir C3 C8 55.9(2) . . . . ?
N5 Ir C3 C8 -42.1(2) . . . . ?
N1 Ir C3 C8 -173.2(2) . . . . ?
C5 Ir C3 C8 160.2(3) . . . . ?
C4 Ir C3 C8 122.9(3) . . . . ?
C2 Ir C3 C8 -121.1(3) . . . . ?
C1 Ir C3 C8 -156.7(3) . . . . ?
C2 C3 C4 C5 4.3(2) . . . . ?
C8 C3 C4 C5 174.1(2) . . . . ?
Ir C3 C4 C5 -59.77(16) . . . . ?
C2 C3 C4 C9 -173.9(2) . . . . ?
C8 C3 C4 C9 -4.2(4) . . . . ?
Ir C3 C4 C9 122.0(2) . . . . ?
C2 C3 C4 Ir 64.11(15) . . . . ?
C8 C3 C4 Ir -126.2(2) . . . . ?
C17 Ir C4 C5 -118.14(14) . . . . ?
N5 Ir C4 C5 142.72(15) . . . . ?
N1 Ir C4 C5 -40.43(17) . . . . ?
C3 Ir C4 C5 118.7(2) . . . . ?
C2 Ir C4 C5 80.16(15) . . . . ?
C1 Ir C4 C5 38.84(13) . . . . ?
C17 Ir C4 C3 123.18(15) . . . . ?
N5 Ir C4 C3 24.0(2) . . . . ?
N1 Ir C4 C3 -159.11(13) . . . . ?
C5 Ir C4 C3 -118.7(2) . . . . ?
C2 Ir C4 C3 -38.52(14) . . . . ?
C1 Ir C4 C3 -79.84(15) . . . . ?
C17 Ir C4 C9 0.7(2) . . . . ?
N5 Ir C4 C9 -98.5(2) . . . . ?
N1 Ir C4 C9 78.4(3) . . . . ?
C5 Ir C4 C9 118.8(3) . . . . ?
C3 Ir C4 C9 -122.5(3) . . . . ?
C2 Ir C4 C9 -161.0(3) . . . . ?
C1 Ir C4 C9 157.6(3) . . . . ?
C3 C4 C5 C1 -5.1(3) . . . . ?
C9 C4 C5 C1 173.2(2) . . . . ?
Ir C4 C5 C1 -65.36(16) . . . . ?
C3 C4 C5 C10 -179.4(2) . . . . ?
C9 C4 C5 C10 -1.1(4) . . . . ?
Ir C4 C5 C10 120.3(2) . . . . ?
C3 C4 C5 Ir 60.28(15) . . . . ?
C9 C4 C5 Ir -121.4(2) . . . . ?
C2 C1 C5 C4 3.9(3) . . . . ?
C6 C1 C5 C4 -171.2(2) . . . . ?
Ir C1 C5 C4 63.83(15) . . . . ?
C2 C1 C5 C10 178.2(2) . . . . ?
C6 C1 C5 C10 3.1(4) . . . . ?
Ir C1 C5 C10 -121.8(2) . . . . ?
C2 C1 C5 Ir -59.95(16) . . . . ?
C6 C1 C5 Ir 125.0(2) . . . . ?
C17 Ir C5 C4 71.38(15) . . . . ?
N5 Ir C5 C4 -107.3(2) . . . . ?
N1 Ir C5 C4 150.46(13) . . . . ?
C3 Ir C5 C4 -37.31(13) . . . . ?
C2 Ir C5 C4 -80.12(15) . . . . ?
C1 Ir C5 C4 -115.8(2) . . . . ?
C17 Ir C5 C1 -172.85(15) . . . . ?
N5 Ir C5 C1 8.4(3) . . . . ?
N1 Ir C5 C1 -93.78(15) . . . . ?
C3 Ir C5 C1 78.46(15) . . . . ?
C4 Ir C5 C1 115.8(2) . . . . ?
C2 Ir C5 C1 35.65(14) . . . . ?
C17 Ir C5 C10 -50.3(3) . . . . ?
N5 Ir C5 C10 131.0(2) . . . . ?
N1 Ir C5 C10 28.8(2) . . . . ?
C3 Ir C5 C10 -159.0(3) . . . . ?
C4 Ir C5 C10 -121.7(3) . . . . ?
C2 Ir C5 C10 158.2(3) . . . . ?
C1 Ir C5 C10 122.6(3) . . . . ?
C17 Ir N1 C11 -176.1(2) . . . . ?
N5 Ir N1 C11 -84.74(19) . . . . ?
C5 Ir N1 C11 72.9(2) . . . . ?
C3 Ir N1 C11 48.5(4) . . . . ?
C4 Ir N1 C11 97.2(2) . . . . ?
C2 Ir N1 C11 9.1(2) . . . . ?
C1 Ir N1 C11 33.5(2) . . . . ?
C17 Ir N1 C15 7.88(16) . . . . ?
N5 Ir N1 C15 99.27(17) . . . . ?
C5 Ir N1 C15 -103.14(17) . . . . ?
C3 Ir N1 C15 -127.5(3) . . . . ?
C4 Ir N1 C15 -78.79(19) . . . . ?
C2 Ir N1 C15 -166.91(15) . . . . ?
C1 Ir N1 C15 -142.48(17) . . . . ?
C15 N1 C11 C12 4.6(4) . . . . ?
Ir N1 C11 C12 -171.36(19) . . . . ?
N1 C11 C12 C13 -2.9(4) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C12 C13 C14 C15 2.6(4) . . . . ?
C11 N1 C15 C14 -2.7(3) . . . . ?
Ir N1 C15 C14 173.46(18) . . . . ?
C11 N1 C15 C16 177.0(2) . . . . ?
Ir N1 C15 C16 -6.9(2) . . . . ?
C13 C14 C15 N1 -0.9(4) . . . . ?
C13 C14 C15 C16 179.5(2) . . . . ?
N1 C15 C16 N2 -177.3(2) . . . . ?
C14 C15 C16 N2 2.4(4) . . . . ?
N1 C15 C16 C17 0.8(3) . . . . ?
C14 C15 C16 C17 -179.6(2) . . . . ?
N2 C16 C17 N4 0.1(2) . . . . ?
C15 C16 C17 N4 -178.4(2) . . . . ?
N2 C16 C17 Ir -175.64(15) . . . . ?
C15 C16 C17 Ir 5.9(3) . . . . ?
N5 Ir C17 N4 93.3(3) . . . . ?
N1 Ir C17 N4 179.6(3) . . . . ?
C5 Ir C17 N4 -86.2(3) . . . . ?
C3 Ir C17 N4 -13.8(3) . . . . ?
C4 Ir C17 N4 -49.4(3) . . . . ?
C2 Ir C17 N4 -9.6(4) . . . . ?
C1 Ir C17 N4 -95.4(3) . . . . ?
N5 Ir C17 C16 -93.23(18) . . . . ?
N1 Ir C17 C16 -6.97(17) . . . . ?
C5 Ir C17 C16 87.27(19) . . . . ?
C3 Ir C17 C16 159.63(17) . . . . ?
C4 Ir C17 C16 124.06(18) . . . . ?
C2 Ir C17 C16 163.85(18) . . . . ?
C1 Ir C17 C16 78.1(3) . . . . ?
C17 C16 N2 N3 0.0(3) . . . . ?
C15 C16 N2 N3 178.2(2) . . . . ?
C17 C16 N2 C18 -178.4(2) . . . . ?
C15 C16 N2 C18 -0.2(4) . . . . ?
C16 N2 N3 N4 -0.1(2) . . . . ?
C18 N2 N3 N4 178.48(19) . . . . ?
N2 N3 N4 C17 0.2(3) . . . . ?
N2 N3 N4 C19 -176.29(19) . . . . ?
C16 C17 N4 N3 -0.2(3) . . . . ?
Ir C17 N4 N3 173.8(2) . . . . ?
C16 C17 N4 C19 175.8(2) . . . . ?
Ir C17 N4 C19 -10.3(4) . . . . ?
N3 N4 C19 C24 126.2(2) . . . . ?
C17 N4 C19 C24 -49.6(3) . . . . ?
N3 N4 C19 C20 -53.2(3) . . . . ?
C17 N4 C19 C20 131.0(3) . . . . ?
C24 C19 C20 C21 -0.2(4) . . . . ?
N4 C19 C20 C21 179.2(2) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C20 C19 C24 C23 -0.2(4) . . . . ?
N4 C19 C24 C23 -179.6(2) . . . . ?
C22 C23 C24 C19 0.4(4) . . . . ?
O2 S1 C27 F3 58.3(2) . . . . ?
O3 S1 C27 F3 179.6(2) . . . . ?
O1 S1 C27 F3 -61.0(2) . . . . ?
O2 S1 C27 F1 178.2(2) . . . . ?
O3 S1 C27 F1 -60.6(2) . . . . ?
O1 S1 C27 F1 58.8(2) . . . . ?
O2 S1 C27 F2 -62.7(3) . . . . ?
O3 S1 C27 F2 58.5(3) . . . . ?
O1 S1 C27 F2 178.0(2) . . . . ?
O4 S2 C28 F4 178.5(2) . . . . ?
O5 S2 C28 F4 57.4(3) . . . . ?
O6 S2 C28 F4 -61.4(3) . . . . ?
O4 S2 C28 F5 -62.4(3) . . . . ?
O5 S2 C28 F5 176.6(2) . . . . ?
O6 S2 C28 F5 57.8(2) . . . . ?
O4 S2 C28 F6 57.9(2) . . . . ?
O5 S2 C28 F6 -63.1(2) . . . . ?
O6 S2 C28 F6 178.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.04
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.007
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.120
_database_code_depnum_ccdc_archive 'CCDC 850698'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_alb87(6a)
#TrackingRef 'alb25pub.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H27 Cl Ir N4, C F3 O3 S'
_chemical_formula_sum            'C25 H27 Cl F3 Ir N4 O3 S'
_chemical_formula_weight         748.22

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'
S S 0.1246 0.1234 '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   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   12.3897(3)
_cell_length_b                   16.3148(3)
_cell_length_c                   14.6760(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.395(3)
_cell_angle_gamma                90.00
_cell_volume                     2701.69(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11330
_cell_measurement_theta_min      3.2821
_cell_measurement_theta_max      29.7744

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2591
_exptl_crystal_size_mid          0.1654
_exptl_crystal_size_min          0.1327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    5.174
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23592
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         29.84
_reflns_number_total             6627
_reflns_number_gt                5940
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0100P)²+2.3059P] where P=(Fo²+2Fc²)/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         6627
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0403
_refine_ls_wR_factor_gt          0.0382
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Ir Ir 0.039387(7) 0.239204(5) 0.286011(7) 0.01000(3) Uani 1 1 d . . .
Cl Cl -0.16531(5) 0.22479(4) 0.17442(5) 0.01879(13) Uani 1 1 d . . .
C1 C 0.0474(2) 0.29834(15) 0.42010(19) 0.0178(5) Uani 1 1 d . . .
C2 C 0.1648(2) 0.29222(14) 0.42328(18) 0.0166(5) Uani 1 1 d . . .
C3 C 0.19087(19) 0.20683(14) 0.42063(18) 0.0143(5) Uani 1 1 d . . .
C4 C 0.0921(2) 0.16017(14) 0.42205(18) 0.0145(5) Uani 1 1 d . . .
C5 C 0.0055(2) 0.21616(15) 0.42174(18) 0.0169(5) Uani 1 1 d . . .
C6 C -0.0116(3) 0.37471(17) 0.4345(2) 0.0349(7) Uani 1 1 d . . .
H6A H 0.0063 0.3814 0.5056 0.052 Uiso 1 1 calc R . .
H6B H -0.0975 0.3702 0.3961 0.052 Uiso 1 1 calc R . .
H6C H 0.0180 0.4223 0.4110 0.052 Uiso 1 1 calc R . .
C7 C 0.2467(2) 0.36205(16) 0.4313(2) 0.0276(7) Uani 1 1 d . . .
H7A H 0.2925 0.3757 0.5020 0.041 Uiso 1 1 calc R . .
H7B H 0.2003 0.4099 0.3962 0.041 Uiso 1 1 calc R . .
H7C H 0.3009 0.3463 0.4010 0.041 Uiso 1 1 calc R . .
C8 C 0.3046(2) 0.17066(17) 0.4265(2) 0.0249(6) Uani 1 1 d . . .
H8A H 0.3428 0.2091 0.3977 0.037 Uiso 1 1 calc R . .
H8B H 0.2882 0.1191 0.3890 0.037 Uiso 1 1 calc R . .
H8C H 0.3574 0.1602 0.4966 0.037 Uiso 1 1 calc R . .
C9 C 0.0882(2) 0.06861(15) 0.4320(2) 0.0262(6) Uani 1 1 d . . .
H9A H 0.1154 0.0540 0.5028 0.039 Uiso 1 1 calc R . .
H9B H 0.1399 0.0428 0.4047 0.039 Uiso 1 1 calc R . .
H9C H 0.0067 0.0493 0.3951 0.039 Uiso 1 1 calc R . .
C10 C -0.1117(2) 0.1958(2) 0.4228(2) 0.0289(7) Uani 1 1 d . . .
H10A H -0.1281 0.1373 0.4090 0.043 Uiso 1 1 calc R . .
H10B H -0.1741 0.2281 0.3715 0.043 Uiso 1 1 calc R . .
H10C H -0.1097 0.2088 0.4887 0.043 Uiso 1 1 calc R . .
N1 N 0.07778(16) 0.16533(11) 0.18309(15) 0.0126(4) Uani 1 1 d . . .
C11 C 0.0778(2) 0.08284(14) 0.18445(19) 0.0158(5) Uani 1 1 d . . .
H11 H 0.0572 0.0555 0.2322 0.019 Uiso 1 1 calc R . .
C12 C 0.1067(2) 0.03643(15) 0.1189(2) 0.0187(5) Uani 1 1 d . . .
H12 H 0.1060 -0.0217 0.1218 0.022 Uiso 1 1 calc R . .
C13 C 0.1366(2) 0.07529(15) 0.0492(2) 0.0189(5) Uani 1 1 d . . .
H13 H 0.1571 0.0442 0.0039 0.023 Uiso 1 1 calc R . .
C14 C 0.1365(2) 0.15991(14) 0.04585(19) 0.0160(5) Uani 1 1 d . . .
H14 H 0.1570 0.1878 -0.0016 0.019 Uiso 1 1 calc R . .
C15 C 0.10595(18) 0.20351(14) 0.11289(18) 0.0125(5) Uani 1 1 d . . .
C16 C 0.09308(19) 0.29148(14) 0.11933(18) 0.0122(5) Uani 1 1 d . . .
C17 C 0.05591(18) 0.32083(13) 0.18974(18) 0.0118(5) Uani 1 1 d . . .
N2 N 0.09967(16) 0.35553(12) 0.06292(15) 0.0134(4) Uani 1 1 d . . .
C18 C 0.1328(2) 0.35729(15) -0.02192(19) 0.0183(5) Uani 1 1 d . . .
H18A H 0.0793 0.3217 -0.0753 0.027 Uiso 1 1 calc R . .
H18B H 0.2145 0.3378 -0.0003 0.027 Uiso 1 1 calc R . .
H18C H 0.1269 0.4135 -0.0470 0.027 Uiso 1 1 calc R . .
N3 N 0.06925(16) 0.42500(12) 0.09169(16) 0.0145(4) Uani 1 1 d . . .
N4 N 0.04219(16) 0.40275(11) 0.16814(15) 0.0125(4) Uani 1 1 d . . .
C19 C -0.0085(2) 0.46479(13) 0.20793(18) 0.0132(5) Uani 1 1 d . . .
C20 C 0.0551(2) 0.53503(14) 0.2485(2) 0.0179(5) Uani 1 1 d . . .
H20 H 0.1331 0.5417 0.2526 0.022 Uiso 1 1 calc R . .
C21 C 0.0030(2) 0.59589(15) 0.2832(2) 0.0217(6) Uani 1 1 d . . .
H21 H 0.0459 0.6444 0.3120 0.026 Uiso 1 1 calc R . .
C22 C -0.1114(2) 0.58580(15) 0.2757(2) 0.0230(6) Uani 1 1 d . . .
H22 H -0.1471 0.6278 0.2987 0.028 Uiso 1 1 calc R . .
C23 C -0.1739(2) 0.51495(15) 0.2351(2) 0.0219(6) Uani 1 1 d . . .
H23 H -0.2522 0.5085 0.2304 0.026 Uiso 1 1 calc R . .
C24 C -0.1228(2) 0.45311(14) 0.20081(19) 0.0170(5) Uani 1 1 d . . .
H24 H -0.1650 0.4041 0.1732 0.020 Uiso 1 1 calc R . .
O1 O 0.37191(15) 0.27572(10) 0.14783(15) 0.0232(4) Uani 1 1 d . . .
O2 O 0.43923(17) 0.30231(15) 0.32520(16) 0.0400(6) Uani 1 1 d . . .
O3 O 0.35275(15) 0.41161(11) 0.20444(17) 0.0318(5) Uani 1 1 d . . .
S S 0.41399(5) 0.33466(4) 0.22762(5) 0.01745(13) Uani 1 1 d . . .
C25 C 0.5619(2) 0.36003(16) 0.2377(2) 0.0230(6) Uani 1 1 d . . .
F1 F 0.63283(14) 0.29573(11) 0.26601(17) 0.0485(5) Uani 1 1 d . . .
F2 F 0.61112(14) 0.41938(11) 0.30534(14) 0.0397(5) Uani 1 1 d . . .
F3 F 0.56026(14) 0.38706(11) 0.15166(13) 0.0361(4) Uani 1 1 d . . .


_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
Ir C17 2.013(2) . ?
Ir N1 2.134(2) . ?
Ir C2 2.153(2) . ?
Ir C3 2.154(2) . ?
Ir C1 2.157(3) . ?
Ir C5 2.231(3) . ?
Ir C4 2.236(2) . ?
Ir Cl 2.3955(6) . ?
C1 C2 1.440(4) . ?
C1 C5 1.442(4) . ?
C1 C6 1.503(4) . ?
C2 C3 1.434(3) . ?
C2 C7 1.497(3) . ?
C3 C4 1.449(3) . ?
C3 C8 1.498(3) . ?
C4 C5 1.407(3) . ?
C4 C9 1.504(3) . ?
C5 C10 1.496(3) . ?
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 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N1 C11 1.346(3) . ?
N1 C15 1.367(3) . ?
C11 C12 1.383(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.451(3) . ?
C16 N2 1.356(3) . ?
C16 C17 1.379(3) . ?
C17 N4 1.368(3) . ?
N2 N3 1.318(3) . ?
N2 C18 1.464(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N3 N4 1.347(3) . ?
N4 C19 1.436(3) . ?
C19 C20 1.379(3) . ?
C19 C24 1.390(3) . ?
C20 C21 1.390(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
O1 S 1.4364(19) . ?
O2 S 1.434(2) . ?
O3 S 1.4333(19) . ?
S C25 1.824(3) . ?
C25 F1 1.320(3) . ?
C25 F3 1.329(3) . ?
C25 F2 1.340(3) . ?

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
C17 Ir N1 76.10(9) . . ?
C17 Ir C2 98.49(9) . . ?
N1 Ir C2 127.11(8) . . ?
C17 Ir C3 120.22(9) . . ?
N1 Ir C3 98.41(8) . . ?
C2 Ir C3 38.89(9) . . ?
C17 Ir C1 111.39(10) . . ?
N1 Ir C1 163.48(8) . . ?
C2 Ir C1 39.03(9) . . ?
C3 Ir C1 65.07(9) . . ?
C17 Ir C5 148.17(9) . . ?
N1 Ir C5 135.72(8) . . ?
C2 Ir C5 63.99(9) . . ?
C3 Ir C5 63.49(9) . . ?
C1 Ir C5 38.32(9) . . ?
C17 Ir C4 158.70(8) . . ?
N1 Ir C4 103.77(8) . . ?
C2 Ir C4 64.17(9) . . ?
C3 Ir C4 38.48(8) . . ?
C1 Ir C4 63.69(9) . . ?
C5 Ir C4 36.73(9) . . ?
C17 Ir Cl 88.33(6) . . ?
N1 Ir Cl 86.74(5) . . ?
C2 Ir Cl 146.14(7) . . ?
C3 Ir Cl 151.42(7) . . ?
C1 Ir Cl 107.73(7) . . ?
C5 Ir Cl 93.30(6) . . ?
C4 Ir Cl 112.96(6) . . ?
C2 C1 C5 107.5(2) . . ?
C2 C1 C6 126.6(2) . . ?
C5 C1 C6 124.7(2) . . ?
C2 C1 Ir 70.35(14) . . ?
C5 C1 Ir 73.61(14) . . ?
C6 C1 Ir 131.07(19) . . ?
C3 C2 C1 107.6(2) . . ?
C3 C2 C7 126.1(2) . . ?
C1 C2 C7 126.3(2) . . ?
C3 C2 Ir 70.61(13) . . ?
C1 C2 Ir 70.62(14) . . ?
C7 C2 Ir 125.66(18) . . ?
C2 C3 C4 108.0(2) . . ?
C2 C3 C8 126.7(2) . . ?
C4 C3 C8 125.0(2) . . ?
C2 C3 Ir 70.50(13) . . ?
C4 C3 Ir 73.79(13) . . ?
C8 C3 Ir 126.30(18) . . ?
C5 C4 C3 107.8(2) . . ?
C5 C4 C9 126.2(2) . . ?
C3 C4 C9 125.8(2) . . ?
C5 C4 Ir 71.44(14) . . ?
C3 C4 Ir 67.73(13) . . ?
C9 C4 Ir 130.58(18) . . ?
C4 C5 C1 108.9(2) . . ?
C4 C5 C10 126.7(2) . . ?
C1 C5 C10 124.3(2) . . ?
C4 C5 Ir 71.83(14) . . ?
C1 C5 Ir 68.07(14) . . ?
C10 C5 Ir 126.03(18) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 N1 C15 117.9(2) . . ?
C11 N1 Ir 123.57(17) . . ?
C15 N1 Ir 118.50(15) . . ?
N1 C11 C12 122.4(2) . . ?
N1 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 119.4(2) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 118.9(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N1 C15 C14 122.0(2) . . ?
N1 C15 C16 109.4(2) . . ?
C14 C15 C16 128.5(2) . . ?
N2 C16 C17 108.2(2) . . ?
N2 C16 C15 133.3(2) . . ?
C17 C16 C15 118.1(2) . . ?
N4 C17 C16 102.3(2) . . ?
N4 C17 Ir 140.38(18) . . ?
C16 C17 Ir 117.29(16) . . ?
N3 N2 C16 111.7(2) . . ?
N3 N2 C18 118.27(19) . . ?
C16 N2 C18 130.0(2) . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 N3 N4 103.75(18) . . ?
N3 N4 C17 114.0(2) . . ?
N3 N4 C19 116.74(18) . . ?
C17 N4 C19 128.9(2) . . ?
C20 C19 C24 122.0(2) . . ?
C20 C19 N4 119.6(2) . . ?
C24 C19 N4 118.4(2) . . ?
C19 C20 C21 118.9(2) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.4(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 118.4(2) . . ?
C19 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
O3 S O2 115.78(14) . . ?
O3 S O1 114.49(11) . . ?
O2 S O1 115.07(13) . . ?
O3 S C25 103.66(12) . . ?
O2 S C25 101.85(12) . . ?
O1 S C25 103.41(12) . . ?
F1 C25 F3 108.1(2) . . ?
F1 C25 F2 107.5(2) . . ?
F3 C25 F2 106.7(2) . . ?
F1 C25 S 111.14(18) . . ?
F3 C25 S 112.19(18) . . ?
F2 C25 S 110.98(19) . . ?

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
C17 Ir C1 C2 -76.61(15) . . . . ?
N1 Ir C1 C2 37.8(4) . . . . ?
C3 Ir C1 C2 37.85(14) . . . . ?
C5 Ir C1 C2 115.97(19) . . . . ?
C4 Ir C1 C2 80.69(14) . . . . ?
Cl Ir C1 C2 -171.92(12) . . . . ?
C17 Ir C1 C5 167.42(13) . . . . ?
N1 Ir C1 C5 -78.1(3) . . . . ?
C2 Ir C1 C5 -115.97(19) . . . . ?
C3 Ir C1 C5 -78.12(14) . . . . ?
C4 Ir C1 C5 -35.28(13) . . . . ?
Cl Ir C1 C5 72.11(13) . . . . ?
C17 Ir C1 C6 45.3(3) . . . . ?
N1 Ir C1 C6 159.8(3) . . . . ?
C2 Ir C1 C6 121.9(3) . . . . ?
C3 Ir C1 C6 159.8(3) . . . . ?
C5 Ir C1 C6 -122.1(3) . . . . ?
C4 Ir C1 C6 -157.4(3) . . . . ?
Cl Ir C1 C6 -50.0(3) . . . . ?
C5 C1 C2 C3 3.5(3) . . . . ?
C6 C1 C2 C3 171.6(2) . . . . ?
Ir C1 C2 C3 -61.27(16) . . . . ?
C5 C1 C2 C7 -174.7(2) . . . . ?
C6 C1 C2 C7 -6.6(4) . . . . ?
Ir C1 C2 C7 120.6(3) . . . . ?
C5 C1 C2 Ir 64.74(17) . . . . ?
C6 C1 C2 Ir -127.1(3) . . . . ?
C17 Ir C2 C3 -128.72(14) . . . . ?
N1 Ir C2 C3 -49.77(17) . . . . ?
C1 Ir C2 C3 117.6(2) . . . . ?
C5 Ir C2 C3 79.27(15) . . . . ?
C4 Ir C2 C3 38.26(14) . . . . ?
Cl Ir C2 C3 131.51(13) . . . . ?
C17 Ir C2 C1 113.68(14) . . . . ?
N1 Ir C2 C1 -167.37(13) . . . . ?
C3 Ir C2 C1 -117.6(2) . . . . ?
C5 Ir C2 C1 -38.33(14) . . . . ?
C4 Ir C2 C1 -79.35(15) . . . . ?
Cl Ir C2 C1 13.9(2) . . . . ?
C17 Ir C2 C7 -7.7(2) . . . . ?
N1 Ir C2 C7 71.3(2) . . . . ?
C3 Ir C2 C7 121.0(3) . . . . ?
C1 Ir C2 C7 -121.4(3) . . . . ?
C5 Ir C2 C7 -159.7(3) . . . . ?
C4 Ir C2 C7 159.3(3) . . . . ?
Cl Ir C2 C7 -107.5(2) . . . . ?
C1 C2 C3 C4 -3.5(3) . . . . ?
C7 C2 C3 C4 174.7(2) . . . . ?
Ir C2 C3 C4 -64.75(16) . . . . ?
C1 C2 C3 C8 -177.4(2) . . . . ?
C7 C2 C3 C8 0.7(4) . . . . ?
Ir C2 C3 C8 121.3(3) . . . . ?
C1 C2 C3 Ir 61.28(17) . . . . ?
C7 C2 C3 Ir -120.5(3) . . . . ?
C17 Ir C3 C2 63.26(17) . . . . ?
N1 Ir C3 C2 142.02(14) . . . . ?
C1 Ir C3 C2 -37.98(14) . . . . ?
C5 Ir C3 C2 -80.67(15) . . . . ?
C4 Ir C3 C2 -116.4(2) . . . . ?
Cl Ir C3 C2 -119.28(15) . . . . ?
C17 Ir C3 C4 179.65(14) . . . . ?
N1 Ir C3 C4 -101.59(14) . . . . ?
C2 Ir C3 C4 116.4(2) . . . . ?
C1 Ir C3 C4 78.42(15) . . . . ?
C5 Ir C3 C4 35.73(14) . . . . ?
Cl Ir C3 C4 -2.9(2) . . . . ?
C17 Ir C3 C8 -58.6(2) . . . . ?
N1 Ir C3 C8 20.2(2) . . . . ?
C2 Ir C3 C8 -121.8(3) . . . . ?
C1 Ir C3 C8 -159.8(2) . . . . ?
C5 Ir C3 C8 157.5(2) . . . . ?
C4 Ir C3 C8 121.8(3) . . . . ?
Cl Ir C3 C8 118.9(2) . . . . ?
C2 C3 C4 C5 2.2(3) . . . . ?
C8 C3 C4 C5 176.2(2) . . . . ?
Ir C3 C4 C5 -60.46(17) . . . . ?
C2 C3 C4 C9 -172.5(2) . . . . ?
C8 C3 C4 C9 1.6(4) . . . . ?
Ir C3 C4 C9 124.8(3) . . . . ?
C2 C3 C4 Ir 62.61(16) . . . . ?
C8 C3 C4 Ir -123.3(3) . . . . ?
C17 Ir C4 C5 118.3(3) . . . . ?
N1 Ir C4 C5 -154.70(13) . . . . ?
C2 Ir C4 C5 80.44(15) . . . . ?
C3 Ir C4 C5 119.1(2) . . . . ?
C1 Ir C4 C5 36.78(14) . . . . ?
Cl Ir C4 C5 -62.39(14) . . . . ?
C17 Ir C4 C3 -0.8(3) . . . . ?
N1 Ir C4 C3 86.19(14) . . . . ?
C2 Ir C4 C3 -38.67(14) . . . . ?
C1 Ir C4 C3 -82.32(15) . . . . ?
C5 Ir C4 C3 -119.1(2) . . . . ?
Cl Ir C4 C3 178.50(12) . . . . ?
C17 Ir C4 C9 -119.6(3) . . . . ?
N1 Ir C4 C9 -32.6(2) . . . . ?
C2 Ir C4 C9 -157.4(3) . . . . ?
C3 Ir C4 C9 -118.8(3) . . . . ?
C1 Ir C4 C9 158.9(3) . . . . ?
C5 Ir C4 C9 122.1(3) . . . . ?
Cl Ir C4 C9 59.7(2) . . . . ?
C3 C4 C5 C1 0.0(3) . . . . ?
C9 C4 C5 C1 174.7(2) . . . . ?
Ir C4 C5 C1 -58.11(17) . . . . ?
C3 C4 C5 C10 180.0(2) . . . . ?
C9 C4 C5 C10 -5.4(4) . . . . ?
Ir C4 C5 C10 121.8(3) . . . . ?
C3 C4 C5 Ir 58.13(17) . . . . ?
C9 C4 C5 Ir -127.2(3) . . . . ?
C2 C1 C5 C4 -2.2(3) . . . . ?
C6 C1 C5 C4 -170.6(2) . . . . ?
Ir C1 C5 C4 60.42(18) . . . . ?
C2 C1 C5 C10 177.9(2) . . . . ?
C6 C1 C5 C10 9.5(4) . . . . ?
Ir C1 C5 C10 -119.5(2) . . . . ?
C2 C1 C5 Ir -62.59(17) . . . . ?
C6 C1 C5 Ir 129.0(3) . . . . ?
C17 Ir C5 C4 -142.66(16) . . . . ?
N1 Ir C5 C4 36.48(18) . . . . ?
C2 Ir C5 C4 -80.99(14) . . . . ?
C3 Ir C5 C4 -37.41(13) . . . . ?
C1 Ir C5 C4 -120.03(19) . . . . ?
Cl Ir C5 C4 125.19(13) . . . . ?
C17 Ir C5 C1 -22.6(2) . . . . ?
N1 Ir C5 C1 156.51(13) . . . . ?
C2 Ir C5 C1 39.04(13) . . . . ?
C3 Ir C5 C1 82.62(14) . . . . ?
C4 Ir C5 C1 120.03(19) . . . . ?
Cl Ir C5 C1 -114.78(13) . . . . ?
C17 Ir C5 C10 94.7(3) . . . . ?
N1 Ir C5 C10 -86.2(2) . . . . ?
C2 Ir C5 C10 156.4(3) . . . . ?
C3 Ir C5 C10 -160.1(3) . . . . ?
C1 Ir C5 C10 117.3(3) . . . . ?
C4 Ir C5 C10 -122.6(3) . . . . ?
Cl Ir C5 C10 2.5(2) . . . . ?
C17 Ir N1 C11 -174.75(19) . . . . ?
C2 Ir N1 C11 95.04(19) . . . . ?
C3 Ir N1 C11 66.06(19) . . . . ?
C1 Ir N1 C11 66.1(4) . . . . ?
C5 Ir N1 C11 5.7(2) . . . . ?
C4 Ir N1 C11 27.19(19) . . . . ?
Cl Ir N1 C11 -85.67(17) . . . . ?
C17 Ir N1 C15 6.43(16) . . . . ?
C2 Ir N1 C15 -83.77(18) . . . . ?
C3 Ir N1 C15 -112.76(16) . . . . ?
C1 Ir N1 C15 -112.7(3) . . . . ?
C5 Ir N1 C15 -173.10(15) . . . . ?
C4 Ir N1 C15 -151.63(15) . . . . ?
Cl Ir N1 C15 95.52(15) . . . . ?
C15 N1 C11 C12 0.9(3) . . . . ?
Ir N1 C11 C12 -177.89(17) . . . . ?
N1 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C11 N1 C15 C14 -1.4(3) . . . . ?
Ir N1 C15 C14 177.44(16) . . . . ?
C11 N1 C15 C16 176.15(19) . . . . ?
Ir N1 C15 C16 -5.0(2) . . . . ?
C13 C14 C15 N1 1.1(3) . . . . ?
C13 C14 C15 C16 -176.0(2) . . . . ?
N1 C15 C16 N2 -173.4(2) . . . . ?
C14 C15 C16 N2 4.0(4) . . . . ?
N1 C15 C16 C17 -0.6(3) . . . . ?
C14 C15 C16 C17 176.8(2) . . . . ?
N2 C16 C17 N4 0.4(2) . . . . ?
C15 C16 C17 N4 -174.07(18) . . . . ?
N2 C16 C17 Ir -179.38(14) . . . . ?
C15 C16 C17 Ir 6.1(3) . . . . ?
N1 Ir C17 N4 173.9(3) . . . . ?
C2 Ir C17 N4 -59.8(3) . . . . ?
C3 Ir C17 N4 -94.4(3) . . . . ?
C1 Ir C17 N4 -21.6(3) . . . . ?
C5 Ir C17 N4 -6.7(3) . . . . ?
C4 Ir C17 N4 -93.8(3) . . . . ?
Cl Ir C17 N4 86.8(2) . . . . ?
N1 Ir C17 C16 -6.42(16) . . . . ?
C2 Ir C17 C16 119.84(17) . . . . ?
C3 Ir C17 C16 85.31(19) . . . . ?
C1 Ir C17 C16 158.11(16) . . . . ?
C5 Ir C17 C16 172.96(15) . . . . ?
C4 Ir C17 C16 85.9(3) . . . . ?
Cl Ir C17 C16 -93.48(16) . . . . ?
C17 C16 N2 N3 0.0(3) . . . . ?
C15 C16 N2 N3 173.3(2) . . . . ?
C17 C16 N2 C18 -179.1(2) . . . . ?
C15 C16 N2 C18 -5.8(4) . . . . ?
C16 N2 N3 N4 -0.4(2) . . . . ?
C18 N2 N3 N4 178.82(18) . . . . ?
N2 N3 N4 C17 0.7(2) . . . . ?
N2 N3 N4 C19 -172.70(18) . . . . ?
C16 C17 N4 N3 -0.7(2) . . . . ?
Ir C17 N4 N3 179.00(18) . . . . ?
C16 C17 N4 C19 171.7(2) . . . . ?
Ir C17 N4 C19 -8.6(4) . . . . ?
N3 N4 C19 C20 -60.6(3) . . . . ?
C17 N4 C19 C20 127.1(3) . . . . ?
N3 N4 C19 C24 117.0(2) . . . . ?
C17 N4 C19 C24 -55.3(3) . . . . ?
C24 C19 C20 C21 0.0(4) . . . . ?
N4 C19 C20 C21 177.6(2) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C20 C21 C22 C23 0.8(4) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C20 C19 C24 C23 0.6(4) . . . . ?
N4 C19 C24 C23 -177.0(2) . . . . ?
C22 C23 C24 C19 -0.5(4) . . . . ?
O3 S C25 F1 175.6(2) . . . . ?
O2 S C25 F1 55.0(2) . . . . ?
O1 S C25 F1 -64.7(2) . . . . ?
O3 S C25 F3 -63.3(2) . . . . ?
O2 S C25 F3 176.1(2) . . . . ?
O1 S C25 F3 56.5(2) . . . . ?
O3 S C25 F2 56.0(2) . . . . ?
O2 S C25 F2 -64.6(2) . . . . ?
O1 S C25 F2 175.77(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.852
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.107
_database_code_depnum_ccdc_archive 'CCDC 850699'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_alb113(11)
#TrackingRef 'alb25pub.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H35 Ir N8, 2 (C F3 O3 S)'
_chemical_formula_sum            'C30 H35 F6 Ir N8 O6 S2'
_chemical_formula_weight         973.98

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'
S S 0.1246 0.1234 '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   '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                   17.0427(7)
_cell_length_b                   12.0904(5)
_cell_length_c                   18.0154(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.807(5)
_cell_angle_gamma                90.00
_cell_volume                     3513.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7186
_cell_measurement_theta_min      3.3633
_cell_measurement_theta_max      24.1307

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2135
_exptl_crystal_size_mid          0.1073
_exptl_crystal_size_min          0.0228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
_exptl_absorpt_coefficient_mu    4.006
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
The two disordered triflates were restrained to have the same shape
as the ordered one using SAME.
DELU and ISOR restraints were applied to all disordered atoms. DELU
restraints were also applied to C17 and its direct and 1-3 neighbours.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28957
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         24.18
_reflns_number_total             5585
_reflns_number_gt                4504
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0274P)²+11.8045P] where P=(Fo²+2Fc²)/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         5585
_refine_ls_number_parameters     560
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.024
_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
Ir Ir 0.239732(13) 0.009487(17) 0.024988(12) 0.01376(9) Uani 1 1 d . . .
N1 N 0.1739(3) 0.1210(4) 0.0750(3) 0.0142(10) Uani 1 1 d U . .
N2 N 0.2388(3) -0.0487(4) 0.2502(3) 0.0198(9) Uani 1 1 d U . .
N3 N 0.2805(3) -0.1417(4) 0.2506(3) 0.0217(10) Uani 1 1 d U . .
N4 N 0.2899(3) -0.1453(4) 0.1799(3) 0.0183(9) Uani 1 1 d U . .
N5 N 0.2647(3) 0.3532(4) 0.0071(3) 0.0260(12) Uani 1 1 d . . .
N6 N 0.4430(3) 0.2325(4) 0.1152(3) 0.0191(11) Uani 1 1 d . . .
N7 N 0.4846(3) 0.1390(4) 0.1244(3) 0.0228(12) Uani 1 1 d . . .
N8 N 0.4244(3) 0.0631(4) 0.0998(3) 0.0202(12) Uani 1 1 d . . .
C1 C 0.1874(4) 0.0465(5) -0.1033(3) 0.0194(11) Uani 1 1 d U . .
C2 C 0.1318(4) -0.0279(5) -0.0808(3) 0.0182(11) Uani 1 1 d U . .
C3 C 0.1757(4) -0.1280(5) -0.0529(3) 0.0206(11) Uani 1 1 d U . .
C4 C 0.2589(4) -0.1150(5) -0.0570(4) 0.0226(11) Uani 1 1 d U . .
C5 C 0.2651(4) -0.0070(5) -0.0878(3) 0.0198(11) Uani 1 1 d U . .
C6 C 0.1645(5) 0.1536(5) -0.1474(4) 0.0323(17) Uani 1 1 d . . .
H6A H 0.2026 0.2120 -0.1196 0.048 Uiso 1 1 calc R . .
H6B H 0.1077 0.1739 -0.1510 0.048 Uiso 1 1 calc R . .
H6C H 0.1681 0.1449 -0.2002 0.048 Uiso 1 1 calc R . .
C7 C 0.0420(4) -0.0063(6) -0.0909(4) 0.0289(15) Uani 1 1 d . . .
H7A H 0.0083 -0.0224 -0.1451 0.043 Uiso 1 1 calc R . .
H7B H 0.0349 0.0715 -0.0790 0.043 Uiso 1 1 calc R . .
H7C H 0.0244 -0.0538 -0.0551 0.043 Uiso 1 1 calc R . .
C8 C 0.1405(4) -0.2302(5) -0.0289(4) 0.0285(16) Uani 1 1 d . . .
H8A H 0.0979 -0.2094 -0.0056 0.043 Uiso 1 1 calc R . .
H8B H 0.1847 -0.2711 0.0098 0.043 Uiso 1 1 calc R . .
H8C H 0.1157 -0.2769 -0.0750 0.043 Uiso 1 1 calc R . .
C9 C 0.3198(4) -0.2076(5) -0.0522(4) 0.0339(17) Uani 1 1 d . . .
H9A H 0.3084 -0.2416 -0.1040 0.051 Uiso 1 1 calc R . .
H9B H 0.3143 -0.2634 -0.0147 0.051 Uiso 1 1 calc R . .
H9C H 0.3764 -0.1779 -0.0347 0.051 Uiso 1 1 calc R . .
C10 C 0.3370(4) 0.0340(6) -0.1088(4) 0.0371(18) Uani 1 1 d . . .
H10A H 0.3363 0.0011 -0.1587 0.056 Uiso 1 1 calc R . .
H10B H 0.3884 0.0133 -0.0677 0.056 Uiso 1 1 calc R . .
H10C H 0.3339 0.1147 -0.1139 0.056 Uiso 1 1 calc R . .
C11 C 0.1278(4) 0.2066(5) 0.0348(4) 0.0201(14) Uani 1 1 d . . .
H11 H 0.1263 0.2197 -0.0177 0.024 Uiso 1 1 calc R . .
C12 C 0.0835(4) 0.2749(5) 0.0674(4) 0.0215(14) Uani 1 1 d . . .
H12 H 0.0509 0.3330 0.0373 0.026 Uiso 1 1 calc R . .
C13 C 0.0866(4) 0.2587(5) 0.1447(4) 0.0215(14) Uani 1 1 d . . .
H13 H 0.0572 0.3061 0.1684 0.026 Uiso 1 1 calc R . .
C14 C 0.1335(4) 0.1718(5) 0.1862(3) 0.0210(14) Uani 1 1 d . . .
H14 H 0.1365 0.1592 0.2391 0.025 Uiso 1 1 calc R . .
C15 C 0.1760(3) 0.1035(5) 0.1508(3) 0.0158(10) Uani 1 1 d U . .
C16 C 0.2226(3) 0.0051(5) 0.1815(3) 0.0163(10) Uani 1 1 d U . .
C17 C 0.2550(3) -0.0571(4) 0.1322(3) 0.0147(10) Uani 1 1 d U . .
C18 C 0.2175(4) -0.0200(5) 0.3198(3) 0.0286(16) Uani 1 1 d . . .
H18A H 0.2370 0.0550 0.3367 0.043 Uiso 1 1 calc R . .
H18B H 0.2440 -0.0725 0.3620 0.043 Uiso 1 1 calc R . .
H18C H 0.1572 -0.0234 0.3077 0.043 Uiso 1 1 calc R . .
C19 C 0.3293(4) -0.2437(5) 0.1622(4) 0.0250(15) Uani 1 1 d . . .
H19A H 0.3880 -0.2442 0.1940 0.038 Uiso 1 1 calc R . .
H19B H 0.3243 -0.2439 0.1065 0.038 Uiso 1 1 calc R . .
H19C H 0.3021 -0.3096 0.1742 0.038 Uiso 1 1 calc R . .
C20 C 0.2162(4) 0.4427(5) 0.0035(4) 0.0310(17) Uani 1 1 d . . .
H20 H 0.1887 0.4735 -0.0467 0.037 Uiso 1 1 calc R . .
C21 C 0.2039(4) 0.4921(5) 0.0671(4) 0.0319(16) Uani 1 1 d . . .
H21 H 0.1680 0.5540 0.0605 0.038 Uiso 1 1 calc R . .
C22 C 0.2444(4) 0.4509(5) 0.1410(4) 0.0302(16) Uani 1 1 d . . .
H22 H 0.2370 0.4837 0.1862 0.036 Uiso 1 1 calc R . .
C23 C 0.2958(4) 0.3609(5) 0.1475(4) 0.0262(15) Uani 1 1 d . . .
H23 H 0.3257 0.3315 0.1976 0.031 Uiso 1 1 calc R . .
C24 C 0.3033(4) 0.3141(5) 0.0801(3) 0.0193(14) Uani 1 1 d . . .
C25 C 0.3585(4) 0.2166(5) 0.0865(3) 0.0179(13) Uani 1 1 d . . .
C26 C 0.3449(4) 0.1042(5) 0.0747(3) 0.0187(14) Uani 1 1 d . . .
C27 C 0.4893(4) 0.3362(5) 0.1365(4) 0.0259(15) Uani 1 1 d . . .
H27A H 0.4845 0.3636 0.1861 0.039 Uiso 1 1 calc R . .
H27B H 0.4664 0.3912 0.0952 0.039 Uiso 1 1 calc R . .
H27C H 0.5477 0.3232 0.1425 0.039 Uiso 1 1 calc R . .
C28 C 0.4523(4) -0.0517(5) 0.1127(5) 0.0356(18) Uani 1 1 d . . .
H28A H 0.4890 -0.0679 0.0819 0.053 Uiso 1 1 calc R . .
H28B H 0.4041 -0.1011 0.0963 0.053 Uiso 1 1 calc R . .
H28C H 0.4823 -0.0632 0.1685 0.053 Uiso 1 1 calc R . .
O1 O 0.5375(3) 0.7394(3) 0.2103(2) 0.0289(11) Uani 1 1 d D . .
O2 O 0.5768(3) 0.5464(3) 0.2235(2) 0.0290(11) Uani 1 1 d D . .
O3 O 0.6687(2) 0.6829(3) 0.1973(2) 0.0297(11) Uani 1 1 d D . .
S1 S 0.58570(10) 0.65273(12) 0.19221(9) 0.0232(4) Uani 1 1 d D . .
C29 C 0.5358(3) 0.6347(4) 0.0867(3) 0.0261(15) Uani 1 1 d D . .
F1 F 0.5729(2) 0.5541(3) 0.0588(2) 0.0367(10) Uani 1 1 d D . .
F2 F 0.5387(2) 0.7268(3) 0.04694(19) 0.0357(9) Uani 1 1 d D . .
F3 F 0.4561(2) 0.6064(3) 0.0703(2) 0.0367(10) Uani 1 1 d D . .
O4A O 0.0319(8) 0.4900(6) 0.2143(6) 0.093(6) Uani 0.516(8) 1 d PDU A 1
O5A O 0.0277(7) 0.5596(10) 0.0873(4) 0.049(4) Uani 0.516(8) 1 d PDU A 1
O6A O -0.0622(4) 0.6385(9) 0.1538(9) 0.090(6) Uani 0.516(8) 1 d PDU A 1
S2A S 0.0129(2) 0.5803(3) 0.1599(2) 0.0293(16) Uani 0.516(8) 1 d PDU A 1
C30A C 0.0925(5) 0.6816(6) 0.2084(5) 0.043(3) Uani 0.516(8) 1 d PDU A 1
F4A F 0.0738(6) 0.7335(9) 0.2665(6) 0.057(4) Uani 0.516(8) 1 d PDU A 1
F5A F 0.1667(3) 0.6348(7) 0.2396(6) 0.050(3) Uani 0.516(8) 1 d PDU A 1
F6A F 0.0992(7) 0.7593(7) 0.1578(6) 0.075(4) Uani 0.516(8) 1 d PDU A 1
O4B O 0.0809(9) 0.7282(14) 0.2779(7) 0.072(7) Uani 0.484(8) 1 d PDU A 2
O5B O 0.1772(4) 0.6390(9) 0.2237(11) 0.112(8) Uani 0.484(8) 1 d PDU A 2
O6B O 0.0809(10) 0.7763(10) 0.1475(7) 0.098(7) Uani 0.484(8) 1 d PDU A 2
S2B S 0.1000(3) 0.6957(3) 0.2092(3) 0.0325(18) Uani 0.484(8) 1 d PDU A 2
C30B C 0.0229(5) 0.5881(7) 0.1678(5) 0.030(3) Uani 0.484(8) 1 d PDU A 2
F4B F 0.0206(6) 0.5143(6) 0.2228(5) 0.046(3) Uani 0.484(8) 1 d PDU A 2
F5B F 0.0389(6) 0.5327(7) 0.1103(5) 0.042(3) Uani 0.484(8) 1 d PDU A 2
F6B F -0.0531(3) 0.6316(7) 0.1385(6) 0.048(3) Uani 0.484(8) 1 d PDU A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir C17 2.031(6) . ?
Ir C26 2.072(6) . ?
Ir N1 2.130(5) . ?
Ir C4 2.206(6) . ?
Ir C5 2.219(5) . ?
Ir C3 2.222(6) . ?
Ir C2 2.227(5) . ?
Ir C1 2.237(6) . ?
N1 C11 1.359(7) . ?
N1 C15 1.371(7) . ?
N2 N3 1.329(7) . ?
N2 C16 1.346(7) . ?
N2 C18 1.456(7) . ?
N3 N4 1.336(7) . ?
N4 C17 1.378(7) . ?
N4 C19 1.451(7) . ?
N5 C20 1.351(8) . ?
N5 C24 1.352(8) . ?
N6 N7 1.315(7) . ?
N6 C25 1.377(7) . ?
N6 C27 1.465(7) . ?
N7 N8 1.341(7) . ?
N8 C26 1.375(7) . ?
N8 C28 1.462(8) . ?
C1 C5 1.418(8) . ?
C1 C2 1.456(8) . ?
C1 C6 1.503(8) . ?
C2 C3 1.426(8) . ?
C2 C7 1.504(8) . ?
C3 C4 1.453(9) . ?
C3 C8 1.497(8) . ?
C4 C5 1.436(8) . ?
C4 C9 1.510(9) . ?
C5 C10 1.479(9) . ?
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 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.373(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.438(8) . ?
C16 C17 1.406(8) . ?
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 1.366(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.489(8) . ?
C25 C26 1.384(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O1 S1 1.433(4) . ?
O2 S1 1.432(4) . ?
O3 S1 1.434(4) . ?
S1 C29 1.828(6) . ?
C29 F2 1.334(6) . ?
C29 F3 1.339(6) . ?
C29 F1 1.344(6) . ?
O4A S2A 1.433(4) . ?
O5A S2A 1.431(4) . ?
O6A S2A 1.434(4) . ?
S2A C30A 1.828(6) . ?
C30A F5A 1.334(6) . ?
C30A F6A 1.339(6) . ?
C30A F4A 1.344(6) . ?
O4B S2B 1.432(4) . ?
O5B S2B 1.431(4) . ?
O6B S2B 1.434(4) . ?
S2B C30B 1.828(6) . ?
C30B F5B 1.334(6) . ?
C30B F6B 1.339(6) . ?
C30B F4B 1.344(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
C17 Ir C26 88.9(2) . . ?
C17 Ir N1 76.8(2) . . ?
C26 Ir N1 88.16(19) . . ?
C17 Ir C4 111.4(2) . . ?
C26 Ir C4 111.8(2) . . ?
N1 Ir C4 157.9(2) . . ?
C17 Ir C5 146.4(2) . . ?
C26 Ir C5 92.8(2) . . ?
N1 Ir C5 136.77(19) . . ?
C4 Ir C5 37.9(2) . . ?
C17 Ir C3 101.0(2) . . ?
C26 Ir C3 150.1(2) . . ?
N1 Ir C3 121.5(2) . . ?
C4 Ir C3 38.3(2) . . ?
C5 Ir C3 63.6(2) . . ?
C17 Ir C2 123.4(2) . . ?
C26 Ir C2 147.5(2) . . ?
N1 Ir C2 95.04(19) . . ?
C4 Ir C2 63.2(2) . . ?
C5 Ir C2 63.2(2) . . ?
C3 Ir C2 37.4(2) . . ?
C17 Ir C1 161.4(2) . . ?
C26 Ir C1 109.7(2) . . ?
N1 Ir C1 102.77(19) . . ?
C4 Ir C1 62.7(2) . . ?
C5 Ir C1 37.1(2) . . ?
C3 Ir C1 63.0(2) . . ?
C2 Ir C1 38.1(2) . . ?
C11 N1 C15 118.3(5) . . ?
C11 N1 Ir 123.3(4) . . ?
C15 N1 Ir 118.4(4) . . ?
N3 N2 C16 111.4(5) . . ?
N3 N2 C18 118.5(5) . . ?
C16 N2 C18 130.0(5) . . ?
N2 N3 N4 104.5(4) . . ?
N3 N4 C17 114.1(5) . . ?
N3 N4 C19 116.3(5) . . ?
C17 N4 C19 129.4(5) . . ?
C20 N5 C24 115.2(5) . . ?
N7 N6 C25 112.5(5) . . ?
N7 N6 C27 118.7(5) . . ?
C25 N6 C27 128.8(5) . . ?
N6 N7 N8 102.9(4) . . ?
N7 N8 C26 115.4(5) . . ?
N7 N8 C28 115.0(5) . . ?
C26 N8 C28 129.1(5) . . ?
C5 C1 C2 108.3(5) . . ?
C5 C1 C6 124.3(6) . . ?
C2 C1 C6 126.7(6) . . ?
C5 C1 Ir 70.7(3) . . ?
C2 C1 Ir 70.6(3) . . ?
C6 C1 Ir 131.9(4) . . ?
C3 C2 C1 107.9(5) . . ?
C3 C2 C7 126.0(5) . . ?
C1 C2 C7 126.0(5) . . ?
C3 C2 Ir 71.1(3) . . ?
C1 C2 Ir 71.3(3) . . ?
C7 C2 Ir 126.5(4) . . ?
C2 C3 C4 107.5(5) . . ?
C2 C3 C8 126.0(6) . . ?
C4 C3 C8 126.4(6) . . ?
C2 C3 Ir 71.5(3) . . ?
C4 C3 Ir 70.2(3) . . ?
C8 C3 Ir 126.6(4) . . ?
C5 C4 C3 108.2(5) . . ?
C5 C4 C9 124.2(6) . . ?
C3 C4 C9 125.5(6) . . ?
C5 C4 Ir 71.5(3) . . ?
C3 C4 Ir 71.4(3) . . ?
C9 C4 Ir 135.6(4) . . ?
C1 C5 C4 108.1(5) . . ?
C1 C5 C10 126.5(6) . . ?
C4 C5 C10 125.0(6) . . ?
C1 C5 Ir 72.2(3) . . ?
C4 C5 Ir 70.6(3) . . ?
C10 C5 Ir 128.8(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 122.2(6) . . ?
N1 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C13 119.7(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 118.5(6) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C15 C14 C13 120.1(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N1 C15 C14 121.2(5) . . ?
N1 C15 C16 110.2(5) . . ?
C14 C15 C16 128.5(5) . . ?
N2 C16 C17 108.4(5) . . ?
N2 C16 C15 132.7(5) . . ?
C17 C16 C15 118.7(5) . . ?
N4 C17 C16 101.5(5) . . ?
N4 C17 Ir 142.8(4) . . ?
C16 C17 Ir 115.6(4) . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 C21 124.4(6) . . ?
N5 C20 H20 117.8 . . ?
C21 C20 H20 117.8 . . ?
C20 C21 C22 119.2(6) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 118.3(6) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C22 C23 C24 119.0(6) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
N5 C24 C23 123.8(6) . . ?
N5 C24 C25 116.7(5) . . ?
C23 C24 C25 119.4(5) . . ?
N6 C25 C26 107.3(5) . . ?
N6 C25 C24 118.5(5) . . ?
C26 C25 C24 134.0(5) . . ?
N8 C26 C25 101.9(5) . . ?
N8 C26 Ir 124.5(4) . . ?
C25 C26 Ir 133.5(4) . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 H28A 109.5 . . ?
N8 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N8 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 S1 O1 115.2(3) . . ?
O2 S1 O3 115.5(3) . . ?
O1 S1 O3 115.2(3) . . ?
O2 S1 C29 103.3(2) . . ?
O1 S1 C29 102.4(2) . . ?
O3 S1 C29 102.4(2) . . ?
F2 C29 F3 107.8(4) . . ?
F2 C29 F1 107.6(4) . . ?
F3 C29 F1 107.3(4) . . ?
F2 C29 S1 111.9(3) . . ?
F3 C29 S1 111.0(3) . . ?
F1 C29 S1 111.0(3) . . ?
O5A S2A O4A 115.1(3) . . ?
O5A S2A O6A 115.6(3) . . ?
O4A S2A O6A 115.2(3) . . ?
O5A S2A C30A 103.4(2) . . ?
O4A S2A C30A 102.4(2) . . ?
O6A S2A C30A 102.4(2) . . ?
F5A C30A F6A 107.9(5) . . ?
F5A C30A F4A 107.5(4) . . ?
F6A C30A F4A 107.3(4) . . ?
F5A C30A S2A 112.0(4) . . ?
F6A C30A S2A 110.9(4) . . ?
F4A C30A S2A 111.0(4) . . ?
O5B S2B O4B 115.2(3) . . ?
O5B S2B O6B 115.6(3) . . ?
O4B S2B O6B 115.1(3) . . ?
O5B S2B C30B 103.4(2) . . ?
O4B S2B C30B 102.4(2) . . ?
O6B S2B C30B 102.3(2) . . ?
F5B C30B F6B 107.8(5) . . ?
F5B C30B F4B 107.5(4) . . ?
F6B C30B F4B 107.3(4) . . ?
F5B C30B S2B 112.0(4) . . ?
F6B C30B S2B 111.0(4) . . ?
F4B C30B S2B 111.0(4) . . ?

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
C17 Ir N1 C11 -174.0(5) . . . . ?
C26 Ir N1 C11 96.7(4) . . . . ?
C4 Ir N1 C11 -59.1(7) . . . . ?
C5 Ir N1 C11 4.6(6) . . . . ?
C3 Ir N1 C11 -79.1(5) . . . . ?
C2 Ir N1 C11 -50.8(4) . . . . ?
C1 Ir N1 C11 -13.1(5) . . . . ?
C17 Ir N1 C15 3.9(4) . . . . ?
C26 Ir N1 C15 -85.4(4) . . . . ?
C4 Ir N1 C15 118.8(6) . . . . ?
C5 Ir N1 C15 -177.4(4) . . . . ?
C3 Ir N1 C15 98.9(4) . . . . ?
C2 Ir N1 C15 127.1(4) . . . . ?
C1 Ir N1 C15 164.9(4) . . . . ?
C16 N2 N3 N4 -0.3(6) . . . . ?
C18 N2 N3 N4 179.5(5) . . . . ?
N2 N3 N4 C17 -0.3(6) . . . . ?
N2 N3 N4 C19 -176.0(5) . . . . ?
C25 N6 N7 N8 0.8(6) . . . . ?
C27 N6 N7 N8 180.0(5) . . . . ?
N6 N7 N8 C26 0.1(6) . . . . ?
N6 N7 N8 C28 -172.6(5) . . . . ?
C17 Ir C1 C5 -113.5(7) . . . . ?
C26 Ir C1 C5 67.2(4) . . . . ?
N1 Ir C1 C5 159.8(3) . . . . ?
C4 Ir C1 C5 -37.9(3) . . . . ?
C3 Ir C1 C5 -81.2(4) . . . . ?
C2 Ir C1 C5 -118.4(5) . . . . ?
C17 Ir C1 C2 4.9(8) . . . . ?
C26 Ir C1 C2 -174.4(3) . . . . ?
N1 Ir C1 C2 -81.8(3) . . . . ?
C4 Ir C1 C2 80.5(4) . . . . ?
C5 Ir C1 C2 118.4(5) . . . . ?
C3 Ir C1 C2 37.3(3) . . . . ?
C17 Ir C1 C6 127.2(7) . . . . ?
C26 Ir C1 C6 -52.1(6) . . . . ?
N1 Ir C1 C6 40.5(6) . . . . ?
C4 Ir C1 C6 -157.2(7) . . . . ?
C5 Ir C1 C6 -119.3(7) . . . . ?
C3 Ir C1 C6 159.5(7) . . . . ?
C2 Ir C1 C6 122.3(7) . . . . ?
C5 C1 C2 C3 -1.1(6) . . . . ?
C6 C1 C2 C3 169.6(5) . . . . ?
Ir C1 C2 C3 -62.1(4) . . . . ?
C5 C1 C2 C7 -176.9(5) . . . . ?
C6 C1 C2 C7 -6.2(9) . . . . ?
Ir C1 C2 C7 122.1(6) . . . . ?
C5 C1 C2 Ir 61.0(4) . . . . ?
C6 C1 C2 Ir -128.3(6) . . . . ?
C17 Ir C2 C3 -60.8(4) . . . . ?
C26 Ir C2 C3 127.1(4) . . . . ?
N1 Ir C2 C3 -138.4(3) . . . . ?
C4 Ir C2 C3 38.2(3) . . . . ?
C5 Ir C2 C3 80.8(4) . . . . ?
C1 Ir C2 C3 117.3(5) . . . . ?
C17 Ir C2 C1 -178.1(3) . . . . ?
C26 Ir C2 C1 9.8(6) . . . . ?
N1 Ir C2 C1 104.3(3) . . . . ?
C4 Ir C2 C1 -79.1(4) . . . . ?
C5 Ir C2 C1 -36.5(3) . . . . ?
C3 Ir C2 C1 -117.3(5) . . . . ?
C17 Ir C2 C7 60.5(6) . . . . ?
C26 Ir C2 C7 -111.6(6) . . . . ?
N1 Ir C2 C7 -17.1(5) . . . . ?
C4 Ir C2 C7 159.5(6) . . . . ?
C5 Ir C2 C7 -157.9(6) . . . . ?
C3 Ir C2 C7 121.3(7) . . . . ?
C1 Ir C2 C7 -121.4(7) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C7 C2 C3 C4 176.7(5) . . . . ?
Ir C2 C3 C4 -61.4(4) . . . . ?
C1 C2 C3 C8 -175.5(5) . . . . ?
C7 C2 C3 C8 0.3(9) . . . . ?
Ir C2 C3 C8 122.3(6) . . . . ?
C1 C2 C3 Ir 62.2(4) . . . . ?
C7 C2 C3 Ir -121.9(6) . . . . ?
C17 Ir C3 C2 132.1(3) . . . . ?
C26 Ir C3 C2 -120.6(5) . . . . ?
N1 Ir C3 C2 50.9(4) . . . . ?
C4 Ir C3 C2 -117.2(5) . . . . ?
C5 Ir C3 C2 -79.7(4) . . . . ?
C1 Ir C3 C2 -37.9(3) . . . . ?
C17 Ir C3 C4 -110.8(4) . . . . ?
C26 Ir C3 C4 -3.5(6) . . . . ?
N1 Ir C3 C4 168.0(3) . . . . ?
C5 Ir C3 C4 37.5(3) . . . . ?
C2 Ir C3 C4 117.2(5) . . . . ?
C1 Ir C3 C4 79.2(4) . . . . ?
C17 Ir C3 C8 10.5(6) . . . . ?
C26 Ir C3 C8 117.7(6) . . . . ?
N1 Ir C3 C8 -70.7(6) . . . . ?
C4 Ir C3 C8 121.2(7) . . . . ?
C5 Ir C3 C8 158.7(6) . . . . ?
C2 Ir C3 C8 -121.6(7) . . . . ?
C1 Ir C3 C8 -159.6(6) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C8 C3 C4 C5 176.1(6) . . . . ?
Ir C3 C4 C5 -62.5(4) . . . . ?
C2 C3 C4 C9 -164.4(6) . . . . ?
C8 C3 C4 C9 11.9(10) . . . . ?
Ir C3 C4 C9 133.4(6) . . . . ?
C2 C3 C4 Ir 62.2(4) . . . . ?
C8 C3 C4 Ir -121.5(6) . . . . ?
C17 Ir C4 C5 -162.2(3) . . . . ?
C26 Ir C4 C5 -64.5(4) . . . . ?
N1 Ir C4 C5 89.3(6) . . . . ?
C3 Ir C4 C5 117.4(5) . . . . ?
C2 Ir C4 C5 80.1(4) . . . . ?
C1 Ir C4 C5 37.1(3) . . . . ?
C17 Ir C4 C3 80.4(4) . . . . ?
C26 Ir C4 C3 178.1(3) . . . . ?
N1 Ir C4 C3 -28.1(7) . . . . ?
C5 Ir C4 C3 -117.4(5) . . . . ?
C2 Ir C4 C3 -37.3(3) . . . . ?
C1 Ir C4 C3 -80.3(4) . . . . ?
C17 Ir C4 C9 -41.9(7) . . . . ?
C26 Ir C4 C9 55.9(7) . . . . ?
N1 Ir C4 C9 -150.3(6) . . . . ?
C5 Ir C4 C9 120.4(8) . . . . ?
C3 Ir C4 C9 -122.3(8) . . . . ?
C2 Ir C4 C9 -159.5(7) . . . . ?
C1 Ir C4 C9 157.5(7) . . . . ?
C2 C1 C5 C4 0.9(6) . . . . ?
C6 C1 C5 C4 -170.1(5) . . . . ?
Ir C1 C5 C4 61.8(4) . . . . ?
C2 C1 C5 C10 173.6(6) . . . . ?
C6 C1 C5 C10 2.6(9) . . . . ?
Ir C1 C5 C10 -125.5(6) . . . . ?
C2 C1 C5 Ir -60.9(4) . . . . ?
C6 C1 C5 Ir 128.1(6) . . . . ?
C3 C4 C5 C1 -0.4(6) . . . . ?
C9 C4 C5 C1 164.0(6) . . . . ?
Ir C4 C5 C1 -62.8(4) . . . . ?
C3 C4 C5 C10 -173.2(6) . . . . ?
C9 C4 C5 C10 -8.8(9) . . . . ?
Ir C4 C5 C10 124.3(6) . . . . ?
C3 C4 C5 Ir 62.4(4) . . . . ?
C9 C4 C5 Ir -133.2(6) . . . . ?
C17 Ir C5 C1 148.2(4) . . . . ?
C26 Ir C5 C1 -119.7(4) . . . . ?
N1 Ir C5 C1 -29.4(5) . . . . ?
C4 Ir C5 C1 117.3(5) . . . . ?
C3 Ir C5 C1 79.4(4) . . . . ?
C2 Ir C5 C1 37.4(3) . . . . ?
C17 Ir C5 C4 30.9(6) . . . . ?
C26 Ir C5 C4 123.0(4) . . . . ?
N1 Ir C5 C4 -146.7(3) . . . . ?
C3 Ir C5 C4 -37.9(3) . . . . ?
C2 Ir C5 C4 -79.9(4) . . . . ?
C1 Ir C5 C4 -117.3(5) . . . . ?
C17 Ir C5 C10 -88.9(7) . . . . ?
C26 Ir C5 C10 3.2(6) . . . . ?
N1 Ir C5 C10 93.5(6) . . . . ?
C4 Ir C5 C10 -119.8(7) . . . . ?
C3 Ir C5 C10 -157.7(7) . . . . ?
C2 Ir C5 C10 160.3(7) . . . . ?
C1 Ir C5 C10 122.9(7) . . . . ?
C15 N1 C11 C12 -0.4(8) . . . . ?
Ir N1 C11 C12 177.6(4) . . . . ?
N1 C11 C12 C13 1.5(9) . . . . ?
C11 C12 C13 C14 -1.3(8) . . . . ?
C12 C13 C14 C15 0.0(8) . . . . ?
C11 N1 C15 C14 -1.0(8) . . . . ?
Ir N1 C15 C14 -179.0(4) . . . . ?
C11 N1 C15 C16 175.8(5) . . . . ?
Ir N1 C15 C16 -2.2(6) . . . . ?
C13 C14 C15 N1 1.1(8) . . . . ?
C13 C14 C15 C16 -175.0(5) . . . . ?
N3 N2 C16 C17 0.7(6) . . . . ?
C18 N2 C16 C17 -179.0(6) . . . . ?
N3 N2 C16 C15 175.6(6) . . . . ?
C18 N2 C16 C15 -4.1(10) . . . . ?
N1 C15 C16 N2 -176.4(6) . . . . ?
C14 C15 C16 N2 0.1(10) . . . . ?
N1 C15 C16 C17 -1.9(7) . . . . ?
C14 C15 C16 C17 174.5(6) . . . . ?
N3 N4 C17 C16 0.8(6) . . . . ?
C19 N4 C17 C16 175.7(5) . . . . ?
N3 N4 C17 Ir 177.9(5) . . . . ?
C19 N4 C17 Ir -7.2(10) . . . . ?
N2 C16 C17 N4 -0.9(6) . . . . ?
C15 C16 C17 N4 -176.6(5) . . . . ?
N2 C16 C17 Ir -179.0(4) . . . . ?
C15 C16 C17 Ir 5.3(7) . . . . ?
C26 Ir C17 N4 -93.2(7) . . . . ?
N1 Ir C17 N4 178.4(7) . . . . ?
C4 Ir C17 N4 19.8(7) . . . . ?
C5 Ir C17 N4 0.1(9) . . . . ?
C3 Ir C17 N4 58.3(7) . . . . ?
C2 Ir C17 N4 91.0(7) . . . . ?
C1 Ir C17 N4 87.4(9) . . . . ?
C26 Ir C17 C16 83.7(4) . . . . ?
N1 Ir C17 C16 -4.7(4) . . . . ?
C4 Ir C17 C16 -163.2(4) . . . . ?
C5 Ir C17 C16 177.0(4) . . . . ?
C3 Ir C17 C16 -124.7(4) . . . . ?
C2 Ir C17 C16 -92.1(4) . . . . ?
C1 Ir C17 C16 -95.7(7) . . . . ?
C24 N5 C20 C21 -1.1(9) . . . . ?
N5 C20 C21 C22 1.4(10) . . . . ?
C20 C21 C22 C23 0.0(10) . . . . ?
C21 C22 C23 C24 -1.5(9) . . . . ?
C20 N5 C24 C23 -0.6(9) . . . . ?
C20 N5 C24 C25 -178.9(5) . . . . ?
C22 C23 C24 N5 1.9(9) . . . . ?
C22 C23 C24 C25 -179.8(6) . . . . ?
N7 N6 C25 C26 -1.4(7) . . . . ?
C27 N6 C25 C26 179.5(5) . . . . ?
N7 N6 C25 C24 174.4(5) . . . . ?
C27 N6 C25 C24 -4.7(9) . . . . ?
N5 C24 C25 N6 106.7(6) . . . . ?
C23 C24 C25 N6 -71.8(7) . . . . ?
N5 C24 C25 C26 -78.9(9) . . . . ?
C23 C24 C25 C26 102.6(8) . . . . ?
N7 N8 C26 C25 -1.0(7) . . . . ?
C28 N8 C26 C25 170.6(6) . . . . ?
N7 N8 C26 Ir 174.8(4) . . . . ?
C28 N8 C26 Ir -13.7(9) . . . . ?
N6 C25 C26 N8 1.3(6) . . . . ?
C24 C25 C26 N8 -173.5(6) . . . . ?
N6 C25 C26 Ir -173.8(4) . . . . ?
C24 C25 C26 Ir 11.4(11) . . . . ?
C17 Ir C26 N8 71.9(5) . . . . ?
N1 Ir C26 N8 148.8(5) . . . . ?
C4 Ir C26 N8 -40.7(5) . . . . ?
C5 Ir C26 N8 -74.4(5) . . . . ?
C3 Ir C26 N8 -38.4(7) . . . . ?
C2 Ir C26 N8 -114.7(5) . . . . ?
C1 Ir C26 N8 -108.3(5) . . . . ?
C17 Ir C26 C25 -113.9(6) . . . . ?
N1 Ir C26 C25 -37.0(6) . . . . ?
C4 Ir C26 C25 133.5(6) . . . . ?
C5 Ir C26 C25 99.8(6) . . . . ?
C3 Ir C26 C25 135.8(6) . . . . ?
C2 Ir C26 C25 59.5(8) . . . . ?
C1 Ir C26 C25 65.9(6) . . . . ?
O2 S1 C29 F2 -179.5(4) . . . . ?
O1 S1 C29 F2 60.5(4) . . . . ?
O3 S1 C29 F2 -59.1(4) . . . . ?
O2 S1 C29 F3 60.0(4) . . . . ?
O1 S1 C29 F3 -60.0(4) . . . . ?
O3 S1 C29 F3 -179.7(4) . . . . ?
O2 S1 C29 F1 -59.3(4) . . . . ?
O1 S1 C29 F1 -179.3(4) . . . . ?
O3 S1 C29 F1 61.0(4) . . . . ?
O5A S2A C30A F5A -77.3(9) . . . . ?
O4A S2A C30A F5A 42.6(9) . . . . ?
O6A S2A C30A F5A 162.2(9) . . . . ?
O5A S2A C30A F6A 43.3(8) . . . . ?
O4A S2A C30A F6A 163.3(8) . . . . ?
O6A S2A C30A F6A -77.1(8) . . . . ?
O5A S2A C30A F4A 162.5(8) . . . . ?
O4A S2A C30A F4A -77.6(8) . . . . ?
O6A S2A C30A F4A 42.0(9) . . . . ?
O5B S2B C30B F5B -49.0(10) . . . . ?
O4B S2B C30B F5B -169.0(10) . . . . ?
O6B S2B C30B F5B 71.5(10) . . . . ?
O5B S2B C30B F6B -169.5(10) . . . . ?
O4B S2B C30B F6B 70.4(10) . . . . ?
O6B S2B C30B F6B -49.1(10) . . . . ?
O5B S2B C30B F4B 71.2(10) . . . . ?
O4B S2B C30B F4B -48.8(10) . . . . ?
O6B S2B C30B F4B -168.4(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        24.18
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.558
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.135


_database_code_depnum_ccdc_archive 'CCDC 850700'
