# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2013


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#  This CIF contains data from an original supplementary publication 
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#  experimental, refinement, atomic coordinates, 
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data_cpo_iii_180
_database_code_depnum_ccdc_archive 'CCDC 904665'
#TrackingRef 'CPO_III_180_fin.cif'

_audit_creation_date             2012-05-22
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled Mar 30 2012 14:36:40, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C30 H33 Cl2 Ir N2 O3, 2(C H2 Cl2)'
_chemical_formula_sum            'C32 H37 Cl6 Ir N2 O3'
_chemical_formula_weight         902.54
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '1/2-x, -y, 1/2+z'
3 '1/2+x, 1/2-y, -z'
4 '-x, 1/2+y, 1/2-z'

_cell_length_a                   8.5561(12)
_cell_length_b                   28.710(4)
_cell_length_c                   29.726(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7302.1(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.48
_exptl_absorpt_coefficient_mu    4.130
_exptl_absorpt_correction_T_max  0.4526
_exptl_absorpt_correction_T_min  0.2438
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.1020 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.5387.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.563
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.32
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            54198
_diffrn_reflns_theta_full        29.63
_diffrn_reflns_theta_max         29.63
_diffrn_reflns_theta_min         1.97
_diffrn_ambient_temperature      173.2
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 diffractometer with APEX2 detector'
_diffrn_measurement_method       '\f and \w scans with a narrow frame width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_number_gt                17801
_reflns_number_total             20318
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX2 v2011.2-4 (Bruker, 2011)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         2.168
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(6)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         20318
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.111
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+1.9705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1102
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4866(8) 0.5949(2) 0.5829(2) 0.0347(13) Uani 1 1 d . B .
C2 C 0.5895(12) 0.6663(2) 0.5761(3) 0.056(2) Uani 1 1 d . B .
H2A H 0.5645 0.6950 0.5590 0.067 Uiso 1 1 calc R . .
H2B H 0.7026 0.6660 0.5830 0.067 Uiso 1 1 calc R . .
C3 C 0.4919(9) 0.6632(2) 0.6190(2) 0.0364(14) Uani 1 1 d . B .
H3 H 0.557(9) 0.665(2) 0.647(2) 0.044 Uiso 1 1 d . . .
C4 C 0.3382(10) 0.6904(2) 0.6185(2) 0.0440(17) Uani 1 1 d D . .
H4BC H 0.2814 0.6835 0.6467 0.053 Uiso 0.50 1 calc PR A 2
H4BD H 0.2737 0.6784 0.5933 0.053 Uiso 0.50 1 calc PR A 2
H4AA H 0.2785 0.6841 0.6464 0.053 Uiso 0.50 1 calc PR A 1
H4AB H 0.2738 0.6806 0.5925 0.053 Uiso 0.50 1 calc PR A 1
C5B C 0.351(3) 0.7434(4) 0.6136(5) 0.053(3) Uiso 0.50 1 d PD B 2
C6B C 0.313(2) 0.7631(6) 0.5715(5) 0.063(3) Uiso 0.50 1 d PD B 2
H6B H 0.2754 0.7450 0.5470 0.075 Uiso 0.50 1 calc PR B 2
C7B C 0.334(3) 0.8112(7) 0.5687(7) 0.080(4) Uiso 0.50 1 d PD B 2
H7B H 0.3114 0.8265 0.5411 0.096 Uiso 0.50 1 calc PR B 2
C8B C 0.383(3) 0.8353(7) 0.6015(6) 0.086(5) Uiso 0.50 1 d PD B 2
H8B H 0.4054 0.8673 0.5965 0.103 Uiso 0.50 1 calc PR B 2
C9B C 0.405(4) 0.8174(7) 0.6447(5) 0.069(3) Uiso 0.50 1 d PD B 2
H9B H 0.4281 0.8372 0.6694 0.083 Uiso 0.50 1 calc PR B 2
C10B C 0.391(6) 0.7692(7) 0.6501(6) 0.053(2) Uiso 0.50 1 d PD B 2
H10B H 0.4090 0.7549 0.6785 0.063 Uiso 0.50 1 calc PR B 2
C5A C 0.376(3) 0.7426(4) 0.6150(5) 0.053(3) Uiso 0.50 1 d PD B 1
C6A C 0.386(2) 0.7656(6) 0.5723(5) 0.063(3) Uiso 0.50 1 d PD B 1
H6A H 0.3659 0.7485 0.5455 0.075 Uiso 0.50 1 calc PR B 1
C7A C 0.424(3) 0.8126(6) 0.5697(6) 0.080(4) Uiso 0.50 1 d PD B 1
H7A H 0.4295 0.8275 0.5411 0.096 Uiso 0.50 1 calc PR B 1
C8A C 0.451(3) 0.8357(7) 0.6049(6) 0.086(5) Uiso 0.50 1 d PD B 1
H8A H 0.4875 0.8669 0.6021 0.103 Uiso 0.50 1 calc PR B 1
C9A C 0.430(4) 0.8171(7) 0.6482(5) 0.069(3) Uiso 0.50 1 d PD B 1
H9A H 0.4368 0.8367 0.6739 0.083 Uiso 0.50 1 calc PR B 1
C10A C 0.400(7) 0.7693(7) 0.6534(6) 0.053(2) Uiso 0.50 1 d PD B 1
H10A H 0.3955 0.7555 0.6825 0.063 Uiso 0.50 1 calc PR B 1
C11 C 0.4618(7) 0.5459(2) 0.5749(2) 0.0322(13) Uani 1 1 d . . .
C12 C 0.4221(7) 0.52510(19) 0.61594(18) 0.0274(11) Uani 1 1 d . . .
C13 C 0.3965(7) 0.4775(2) 0.61797(19) 0.0298(12) Uani 1 1 d . . .
C14 C 0.3651(7) 0.4646(2) 0.6650(2) 0.0314(12) Uani 1 1 d . B .
C15 C 0.3287(10) 0.4231(2) 0.7281(2) 0.0443(17) Uani 1 1 d . B .
H15A H 0.4203 0.4071 0.7413 0.053 Uiso 1 1 calc R . .
H15B H 0.2322 0.4082 0.7395 0.053 Uiso 1 1 calc R . .
C16 C 0.3307(7) 0.4756(2) 0.7392(2) 0.0328(13) Uani 1 1 d . B .
H16 H 0.2241 0.4857 0.7490 0.039 Uiso 1 1 calc R . .
C17 C 0.4493(8) 0.4898(3) 0.7743(2) 0.0393(15) Uani 1 1 d . . .
H17A H 0.4682 0.5236 0.7714 0.047 Uiso 1 1 calc R . .
H17B H 0.5490 0.4737 0.7676 0.047 Uiso 1 1 calc R . .
C18 C 0.4048(9) 0.4794(2) 0.8232(2) 0.0413(15) Uani 1 1 d . . .
C23 C 0.2963(11) 0.4462(3) 0.8346(3) 0.060(2) Uani 1 1 d . . .
H23 H 0.2421 0.4297 0.8117 0.072 Uiso 1 1 calc R . .
C22 C 0.2645(15) 0.4364(4) 0.8807(3) 0.085(3) Uani 1 1 d . . .
H22 H 0.1873 0.4141 0.8887 0.102 Uiso 1 1 calc R . .
C21 C 0.3451(15) 0.4591(5) 0.9128(3) 0.089(4) Uani 1 1 d . . .
H21 H 0.3266 0.4518 0.9435 0.106 Uiso 1 1 calc R . .
C20 C 0.4499(11) 0.4916(5) 0.9025(3) 0.091(4) Uani 1 1 d . . .
H20 H 0.5057 0.5073 0.9257 0.109 Uiso 1 1 calc R . .
C19 C 0.4773(9) 0.5025(4) 0.8574(3) 0.061(2) Uani 1 1 d . . .
H19 H 0.5487 0.5268 0.8504 0.073 Uiso 1 1 calc R . .
C24 C 0.4080(8) 0.4498(2) 0.5801(2) 0.0341(12) Uani 1 1 d . . .
H24 H 0.3891 0.4173 0.5821 0.041 Uiso 1 1 calc R . .
C25 C 0.4477(8) 0.4702(2) 0.5386(2) 0.0376(15) Uani 1 1 d . C .
C26 C 0.4741(8) 0.5186(2) 0.5366(2) 0.0378(14) Uani 1 1 d . . .
H26 H 0.5006 0.5327 0.5087 0.045 Uiso 1 1 calc R . .
C27 C 0.4571(10) 0.4397(3) 0.4960(2) 0.0484(19) Uani 1 1 d . . .
C28 C 0.2897(12) 0.4253(3) 0.4819(3) 0.069(3) Uani 1 1 d . C 1
H28A H 0.2404 0.4078 0.5064 0.103 Uiso 1 1 calc R C 1
H28B H 0.2947 0.4058 0.4549 0.103 Uiso 1 1 calc R C 1
H28C H 0.2279 0.4533 0.4755 0.103 Uiso 1 1 calc R C 1
C29 C 0.5366(12) 0.4644(3) 0.4552(3) 0.059(2) Uani 1 1 d . C .
H29A H 0.4772 0.4924 0.4473 0.089 Uiso 1 1 calc R . .
H29B H 0.5387 0.4432 0.4294 0.089 Uiso 1 1 calc R . .
H29C H 0.6437 0.4731 0.4633 0.089 Uiso 1 1 calc R . .
C30 C 0.5499(16) 0.3954(3) 0.5063(3) 0.086(4) Uani 1 1 d . C .
H30A H 0.6584 0.4036 0.5132 0.129 Uiso 1 1 calc R . .
H30B H 0.5474 0.3747 0.4801 0.129 Uiso 1 1 calc R . .
H30C H 0.5033 0.3795 0.5322 0.129 Uiso 1 1 calc R . .
Cl1 Cl 0.67868(17) 0.55499(6) 0.68226(6) 0.0364(3) Uani 1 1 d . . .
Cl2 Cl 0.13691(18) 0.57092(6) 0.66280(6) 0.0398(4) Uani 1 1 d . . .
Ir1 Ir 0.40892(3) 0.562257(7) 0.669657(7) 0.02576(5) Uani 1 1 d . B .
N1 N 0.4615(6) 0.61237(18) 0.62239(18) 0.0332(11) Uani 1 1 d . . .
N2 N 0.3694(6) 0.49750(17) 0.69478(17) 0.0309(11) Uani 1 1 d . . .
O1 O 0.3935(5) 0.60301(14) 0.73436(15) 0.0353(10) Uani 1 1 d D . .
O2 O 0.5429(7) 0.62392(17) 0.55045(17) 0.0510(14) Uani 1 1 d . . .
O3 O 0.3343(6) 0.42123(15) 0.67841(15) 0.0413(11) Uani 1 1 d . . .
Cl1T Cl -0.0257(13) 0.4587(5) 0.5650(7) 0.150(3) Uani 0.307(5) 1 d PD . 2
C1T C -0.150(4) 0.4732(8) 0.6106(10) 0.082(5) Uani 0.307(5) 1 d PD . 2
H1TA H -0.2413 0.4905 0.5990 0.099 Uiso 0.307(5) 1 calc PR . 2
H1TB H -0.0926 0.4940 0.6314 0.099 Uiso 0.307(5) 1 calc PR . 2
Cl2T Cl -0.2159(14) 0.4237(4) 0.6407(4) 0.0848(12) Uani 0.307(5) 1 d PD . 2
C1F C 0.5964(12) 0.6749(4) 0.8890(3) 0.080(3) Uani 1 1 d . . .
H1FA H 0.6344 0.7025 0.9057 0.095 Uiso 1 1 calc R . .
H1FB H 0.6315 0.6780 0.8574 0.095 Uiso 1 1 calc R . .
Cl7 Cl 0.3974(3) 0.67444(18) 0.89022(16) 0.1410(18) Uani 1 1 d . . .
Cl8 Cl 0.6794(4) 0.62533(16) 0.91212(15) 0.1310(15) Uani 1 1 d . . .
C2T C 0.922(4) 0.5793(7) 0.4994(9) 0.212(18) Uani 0.602(7) 1 d PD . 2
H2TA H 0.8227 0.5967 0.4969 0.254 Uiso 0.602(7) 1 calc PR . 2
H2TB H 0.9682 0.5760 0.4691 0.254 Uiso 0.602(7) 1 calc PR . 2
Cl3T Cl 0.8899(12) 0.5235(4) 0.5242(3) 0.172(5) Uani 0.602(7) 1 d PD . 2
Cl4T Cl 1.0544(16) 0.6092(4) 0.5360(3) 0.184(5) Uani 0.602(7) 1 d PD . 2
C31 C 0.0279(7) 0.6408(2) 0.8386(2) 0.0308(12) Uani 1 1 d . . .
C32 C 0.1232(8) 0.5691(2) 0.8380(2) 0.0386(15) Uani 1 1 d . . .
H32A H 0.0973 0.5393 0.8531 0.046 Uiso 1 1 calc R . .
H32B H 0.2358 0.5691 0.8303 0.046 Uiso 1 1 calc R . .
C33 C 0.0226(7) 0.57584(19) 0.7957(2) 0.0309(13) Uani 1 1 d . E .
H33 H 0.0813 0.5665 0.7681 0.037 Uiso 1 1 calc R . .
C34 C -0.1346(7) 0.5524(2) 0.7975(2) 0.0350(14) Uani 1 1 d . . .
H34A H -0.1931 0.5607 0.7700 0.042 Uiso 0.50 1 calc PR D 1
H34B H -0.1931 0.5651 0.8235 0.042 Uiso 0.50 1 calc PR D 1
H34C H -0.2006 0.5642 0.7727 0.042 Uiso 0.50 1 calc PR D 2
H34D H -0.1867 0.5603 0.8262 0.042 Uiso 0.50 1 calc PR D 2
C35A C -0.132(2) 0.4994(5) 0.8016(4) 0.0295(16) Uiso 0.50 1 d PD E 1
C36A C -0.152(2) 0.4765(5) 0.8414(5) 0.039(2) Uiso 0.50 1 d PD E 1
H36A H -0.1685 0.4941 0.8680 0.047 Uiso 0.50 1 calc PR E 1
C37A C -0.148(2) 0.4286(5) 0.8443(5) 0.043(2) Uiso 0.50 1 d PD E 1
H37A H -0.1565 0.4136 0.8727 0.052 Uiso 0.50 1 calc PR E 1
C38A C -0.1321(18) 0.4030(5) 0.8056(5) 0.042(2) Uiso 0.50 1 d PD E 1
H38A H -0.1340 0.3700 0.8074 0.051 Uiso 0.50 1 calc PR E 1
C39A C -0.1131(18) 0.4240(4) 0.7640(4) 0.037(2) Uiso 0.50 1 d PD E 1
H39A H -0.1045 0.4060 0.7373 0.044 Uiso 0.50 1 calc PR E 1
C40A C -0.107(2) 0.4734(4) 0.7627(4) 0.0385(19) Uiso 0.50 1 d PD E 1
H40A H -0.0855 0.4888 0.7351 0.046 Uiso 0.50 1 calc PR E 1
C35B C -0.121(2) 0.4997(5) 0.7937(4) 0.0295(16) Uiso 0.50 1 d PD E 2
C36B C -0.142(2) 0.4729(5) 0.8313(5) 0.039(2) Uiso 0.50 1 d PD E 2
H36B H -0.1547 0.4880 0.8595 0.047 Uiso 0.50 1 calc PR E 2
C37B C -0.147(2) 0.4243(5) 0.8300(5) 0.043(2) Uiso 0.50 1 d PD E 2
H37B H -0.1683 0.4067 0.8563 0.052 Uiso 0.50 1 calc PR E 2
C38B C -0.1203(18) 0.4029(5) 0.7892(5) 0.042(2) Uiso 0.50 1 d PD E 2
H38B H -0.1213 0.3698 0.7870 0.051 Uiso 0.50 1 calc PR E 2
C39B C -0.0919(18) 0.4298(4) 0.7517(4) 0.037(2) Uiso 0.50 1 d PD E 2
H39B H -0.0704 0.4146 0.7240 0.044 Uiso 0.50 1 calc PR E 2
C40B C -0.093(2) 0.4782(4) 0.7526(4) 0.0385(19) Uiso 0.50 1 d PD E 2
H40B H -0.0761 0.4960 0.7261 0.046 Uiso 0.50 1 calc PR E 2
C41 C 0.0007(7) 0.6896(2) 0.8499(2) 0.0328(13) Uani 1 1 d . . .
C42 C -0.0467(7) 0.7132(2) 0.8116(2) 0.0318(13) Uani 1 1 d . F .
C43 C -0.0733(8) 0.7615(2) 0.8134(2) 0.0336(12) Uani 1 1 d . . .
C44 C -0.1203(7) 0.7778(2) 0.7690(2) 0.0355(14) Uani 1 1 d . F .
C45 C -0.2092(9) 0.8201(3) 0.7116(3) 0.0493(18) Uani 1 1 d . F .
H45A H -0.1544 0.8435 0.6929 0.059 Uiso 1 1 calc R . .
H45B H -0.3228 0.8265 0.7105 0.059 Uiso 1 1 calc R . .
C46 C -0.1744(8) 0.7705(2) 0.6946(2) 0.0351(14) Uani 1 1 d . . .
H46A H -0.2668 0.7559 0.6796 0.042 Uiso 0.55(4) 1 calc PR F 2
H46 H -0.2772 0.7571 0.6853 0.042 Uiso 0.45(4) 1 calc PR F 1
C47B C -0.028(3) 0.7698(8) 0.6648(7) 0.034(3) Uani 0.55(4) 1 d PD F 2
H47A H 0.0504 0.7918 0.6769 0.041 Uiso 0.55(4) 1 calc PR F 2
H47B H 0.0179 0.7382 0.6649 0.041 Uiso 0.55(4) 1 calc PR F 2
C48B C -0.069(2) 0.7832(7) 0.6185(6) 0.041(2) Uani 0.378(8) 1 d PD F 2
C49B C -0.063(2) 0.8284(6) 0.6030(6) 0.052(3) Uani 0.378(8) 1 d PD F 2
H49B H -0.0344 0.8526 0.6232 0.062 Uiso 0.378(8) 1 calc PR F 2
C50B C -0.097(2) 0.8393(7) 0.5593(6) 0.056(4) Uani 0.378(8) 1 d PD F 2
H50B H -0.0902 0.8706 0.5491 0.067 Uiso 0.378(8) 1 calc PR F 2
C51B C -0.141(3) 0.8039(8) 0.5302(6) 0.077(5) Uani 0.378(8) 1 d PD F 2
H51B H -0.1684 0.8113 0.5001 0.093 Uiso 0.378(8) 1 calc PR F 2
C52B C -0.145(3) 0.7579(8) 0.5445(6) 0.085(5) Uani 0.378(8) 1 d PD F 2
H52B H -0.1720 0.7337 0.5242 0.102 Uiso 0.378(8) 1 calc PR F 2
C53B C -0.110(2) 0.7481(7) 0.5889(5) 0.065(3) Uani 0.378(8) 1 d PD F 2
H53B H -0.1140 0.7168 0.5993 0.078 Uiso 0.378(8) 1 calc PR F 2
C54 C -0.0566(8) 0.7854(2) 0.8541(2) 0.0369(14) Uani 1 1 d . G .
H54 H -0.0746 0.8180 0.8554 0.044 Uiso 1 1 calc R . .
C55 C -0.0133(9) 0.7610(3) 0.8930(2) 0.0426(16) Uani 1 1 d D . .
C56 C 0.0171(7) 0.7123(2) 0.8910(2) 0.0379(14) Uani 1 1 d . G .
H56 H 0.0479 0.6957 0.9172 0.045 Uiso 1 1 calc R . .
C57B C 0.016(3) 0.7902(7) 0.9359(5) 0.048(2) Uiso 0.333(12) 1 d PD G 2
C58B C 0.190(3) 0.7927(12) 0.9470(11) 0.071(4) Uiso 0.333(12) 1 d PD G 2
H58A H 0.2363 0.7617 0.9440 0.107 Uiso 0.333(12) 1 calc PR G 2
H58B H 0.2032 0.8039 0.9779 0.107 Uiso 0.333(12) 1 calc PR G 2
H58C H 0.2414 0.8143 0.9262 0.107 Uiso 0.333(12) 1 calc PR G 2
C59B C -0.036(4) 0.8411(9) 0.9350(11) 0.083(4) Uiso 0.333(12) 1 d PD G 2
H59A H 0.0435 0.8600 0.9199 0.124 Uiso 0.333(12) 1 calc PR G 2
H59B H -0.0504 0.8523 0.9658 0.124 Uiso 0.333(12) 1 calc PR G 2
H59C H -0.1353 0.8436 0.9186 0.124 Uiso 0.333(12) 1 calc PR G 2
C60B C -0.060(3) 0.7589(9) 0.9736(9) 0.061(3) Uiso 0.333(12) 1 d PD G 2
H60A H -0.1723 0.7558 0.9679 0.091 Uiso 0.333(12) 1 calc PR G 2
H60B H -0.0435 0.7734 1.0030 0.091 Uiso 0.333(12) 1 calc PR G 2
H60C H -0.0113 0.7280 0.9732 0.091 Uiso 0.333(12) 1 calc PR G 2
Cl3 Cl 0.18809(17) 0.69283(5) 0.73616(6) 0.0364(3) Uani 1 1 d . F .
Cl4 Cl -0.34164(19) 0.66784(6) 0.76997(6) 0.0400(4) Uani 1 1 d . F .
Ir2 Ir -0.07453(3) 0.680625(7) 0.755664(7) 0.02686(6) Uani 1 1 d . . .
N3 N -0.0023(6) 0.62721(16) 0.79693(17) 0.0289(10) Uani 1 1 d . E .
N4 N -0.1310(6) 0.74674(18) 0.73685(18) 0.0346(12) Uani 1 1 d . F .
O4 O -0.1105(5) 0.64555(15) 0.68874(14) 0.0342(10) Uani 1 1 d D F .
H4A H -0.0348 0.6407 0.6675 0.051 Uiso 1 1 d RD . .
H4B H -0.2029 0.6336 0.6784 0.051 Uiso 1 1 d RD . .
O5 O 0.0838(6) 0.60900(15) 0.86697(14) 0.0367(9) Uani 1 1 d . . .
O6 O -0.1525(6) 0.82162(16) 0.75773(17) 0.0431(11) Uani 1 1 d . . .
C61 C 0.3797(12) 0.7730(3) 0.8112(4) 0.071(3) Uani 1 1 d . . .
H61A H 0.2873 0.7644 0.8295 0.085 Uiso 1 1 calc R . .
H61B H 0.4160 0.7447 0.7954 0.085 Uiso 1 1 calc R . .
Cl5 Cl 0.3249(5) 0.81490(11) 0.77151(12) 0.1085(11) Uani 1 1 d . . .
Cl6 Cl 0.5265(3) 0.79266(11) 0.84646(14) 0.1066(11) Uani 1 1 d . . .
H1A H 0.310(5) 0.6266(18) 0.737(2) 0.05(2) Uiso 1 1 d D . .
H1B H 0.485(5) 0.615(2) 0.750(2) 0.043(19) Uiso 1 1 d D . .
C48A C -0.0872(12) 0.7886(3) 0.6126(3) 0.041(2) Uani 0.622(8) 1 d PGD F 1
C49A C 0.0223(9) 0.8194(4) 0.5950(3) 0.052(3) Uani 0.622(8) 1 d PGD F 1
H49A H 0.1178 0.8247 0.6105 0.062 Uiso 0.622(8) 1 calc PR F 1
C50A C -0.0080(11) 0.8424(3) 0.5548(3) 0.056(4) Uani 0.622(8) 1 d PGD F 1
H50A H 0.0668 0.8634 0.5428 0.067 Uiso 0.622(8) 1 calc PR F 1
C51A C -0.1478(13) 0.8346(4) 0.5322(3) 0.077(5) Uani 0.622(8) 1 d PGD F 1
H51A H -0.1685 0.8503 0.5047 0.093 Uiso 0.622(8) 1 calc PR F 1
C52A C -0.2573(10) 0.8038(4) 0.5498(3) 0.085(5) Uani 0.622(8) 1 d PGD F 1
H52A H -0.3528 0.7985 0.5343 0.102 Uiso 0.622(8) 1 calc PR F 1
C53A C -0.2270(11) 0.7808(4) 0.5900(3) 0.065(3) Uani 0.622(8) 1 d PGD F 1
H53A H -0.3018 0.7598 0.6020 0.078 Uiso 0.622(8) 1 calc PR F 1
C47A C -0.059(4) 0.7620(9) 0.6542(9) 0.034(3) Uani 0.45(4) 1 d PD F 1
H47C H 0.0480 0.7690 0.6647 0.041 Uiso 0.45(4) 1 calc PR F 1
H47D H -0.0625 0.7284 0.6466 0.041 Uiso 0.45(4) 1 calc PR F 1
C57A C -0.0053(15) 0.7858(4) 0.9391(3) 0.048(2) Uiso 0.667(12) 1 d PD G 1
C58A C 0.1374(18) 0.8171(6) 0.9385(5) 0.071(4) Uiso 0.667(12) 1 d PD G 1
H58D H 0.2309 0.7983 0.9328 0.107 Uiso 0.667(12) 1 calc PR G 1
H58E H 0.1475 0.8328 0.9676 0.107 Uiso 0.667(12) 1 calc PR G 1
H58F H 0.1260 0.8404 0.9146 0.107 Uiso 0.667(12) 1 calc PR G 1
C59A C -0.149(2) 0.8161(6) 0.9460(6) 0.083(4) Uiso 0.667(12) 1 d PD G 1
H59D H -0.1434 0.8431 0.9259 0.124 Uiso 0.667(12) 1 calc PR G 1
H59E H -0.1522 0.8268 0.9773 0.124 Uiso 0.667(12) 1 calc PR G 1
H59F H -0.2429 0.7980 0.9393 0.124 Uiso 0.667(12) 1 calc PR G 1
C60A C 0.0176(19) 0.7520(5) 0.9799(5) 0.061(3) Uiso 0.667(12) 1 d PD G 1
H60D H -0.0784 0.7341 0.9847 0.091 Uiso 0.667(12) 1 calc PR G 1
H60E H 0.0413 0.7701 1.0070 0.091 Uiso 0.667(12) 1 calc PR G 1
H60F H 0.1043 0.7307 0.9736 0.091 Uiso 0.667(12) 1 calc PR G 1
Cl1S Cl 0.0002(6) 0.4474(2) 0.6216(3) 0.150(3) Uani 0.693(5) 1 d PD . 1
C1S C -0.2056(11) 0.4520(4) 0.6198(6) 0.082(5) Uani 0.693(5) 1 d PD . 1
H1SA H -0.2410 0.4531 0.5881 0.099 Uiso 0.693(5) 1 calc PR . 1
H1SB H -0.2390 0.4812 0.6347 0.099 Uiso 0.693(5) 1 calc PR . 1
Cl2S Cl -0.2909(6) 0.40354(17) 0.64731(16) 0.0848(12) Uani 0.693(5) 1 d PD . 1
Cl4S Cl 0.995(3) 0.6428(6) 0.5564(6) 0.184(5) Uani 0.398(7) 1 d PD . 1
C2S C 0.950(7) 0.5820(9) 0.5604(9) 0.212(18) Uani 0.398(7) 1 d PD . 1
H2SA H 1.0465 0.5645 0.5673 0.254 Uiso 0.398(7) 1 calc PR . 1
H2SB H 0.8752 0.5769 0.5854 0.254 Uiso 0.398(7) 1 calc PR . 1
Cl3S Cl 0.8671(19) 0.5602(8) 0.5093(5) 0.172(5) Uani 0.398(7) 1 d PD . 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.042(3) 0.035(3) 0.027(3) 0.001(3) 0.001(3) -0.006(3)
C2 0.074(5) 0.030(3) 0.064(5) 0.004(3) 0.026(5) -0.007(4)
C3 0.055(4) 0.020(3) 0.034(3) 0.006(2) -0.001(3) -0.007(3)
C4 0.064(5) 0.032(4) 0.036(3) 0.002(3) -0.007(3) 0.000(3)
C11 0.034(3) 0.032(3) 0.031(3) -0.001(2) -0.001(2) -0.002(2)
C12 0.028(3) 0.023(3) 0.032(3) -0.005(2) -0.002(3) -0.001(2)
C13 0.034(3) 0.025(3) 0.031(3) -0.003(2) 0.000(2) 0.002(3)
C14 0.037(3) 0.024(3) 0.033(3) 0.004(2) 0.004(2) 0.000(2)
C15 0.062(5) 0.031(4) 0.040(4) 0.003(3) 0.008(3) -0.005(3)
C16 0.036(3) 0.025(3) 0.037(3) 0.002(3) 0.003(3) 0.002(2)
C17 0.037(4) 0.047(4) 0.034(3) 0.008(3) -0.001(3) -0.005(3)
C18 0.044(3) 0.046(4) 0.034(3) 0.005(3) -0.005(3) 0.011(3)
C23 0.078(6) 0.064(6) 0.038(4) 0.007(4) 0.007(4) -0.006(4)
C22 0.116(9) 0.090(8) 0.048(5) 0.027(5) 0.004(6) -0.015(7)
C21 0.096(8) 0.134(11) 0.036(5) 0.013(6) 0.010(5) 0.011(8)
C20 0.048(6) 0.177(13) 0.048(5) -0.028(7) -0.002(4) 0.006(7)
C19 0.037(4) 0.095(7) 0.050(5) -0.008(5) 0.000(3) 0.000(4)
C24 0.045(3) 0.022(3) 0.035(3) -0.006(2) -0.003(3) 0.002(3)
C25 0.044(4) 0.039(3) 0.029(3) -0.009(3) 0.003(3) 0.005(3)
C26 0.048(4) 0.035(3) 0.030(3) 0.001(3) 0.002(3) 0.006(3)
C27 0.082(5) 0.033(3) 0.030(3) -0.011(3) 0.001(3) 0.015(4)
C28 0.089(7) 0.061(6) 0.057(5) -0.016(4) -0.002(5) -0.030(5)
C29 0.076(6) 0.060(5) 0.042(4) -0.007(4) 0.013(4) 0.001(4)
C30 0.145(11) 0.074(6) 0.039(4) -0.014(4) 0.010(5) 0.060(7)
Cl1 0.0311(7) 0.0309(8) 0.0471(9) -0.0057(6) -0.0046(6) -0.0004(6)
Cl2 0.0290(7) 0.0337(8) 0.0567(10) -0.0109(7) -0.0034(6) 0.0050(6)
Ir1 0.02873(10) 0.02004(10) 0.02850(10) -0.00164(8) -0.00039(9) -0.00028(9)
N1 0.039(3) 0.022(3) 0.038(3) -0.001(2) 0.000(2) -0.001(2)
N2 0.036(3) 0.025(3) 0.032(3) 0.002(2) 0.004(2) 0.001(2)
O1 0.036(2) 0.027(2) 0.043(2) -0.0112(18) -0.003(2) -0.0016(19)
O2 0.073(4) 0.035(3) 0.045(3) 0.006(2) 0.018(3) -0.006(2)
O3 0.066(3) 0.021(2) 0.037(2) -0.0015(18) 0.011(2) -0.008(2)
Cl1T 0.062(2) 0.127(4) 0.262(8) -0.046(5) -0.014(4) -0.006(3)
C1T 0.069(10) 0.057(11) 0.120(12) -0.038(10) 0.029(9) -0.008(7)
Cl2T 0.073(3) 0.081(3) 0.100(3) 0.010(2) -0.004(2) 0.007(2)
C1F 0.057(5) 0.117(9) 0.065(5) 0.027(6) -0.003(5) 0.019(6)
Cl7 0.0431(14) 0.199(4) 0.180(4) 0.084(3) 0.0047(19) 0.004(2)
Cl8 0.094(2) 0.143(3) 0.156(4) 0.068(3) -0.003(2) 0.031(2)
C2T 0.25(4) 0.23(3) 0.16(3) 0.09(2) 0.00(3) -0.15(3)
Cl3T 0.144(6) 0.272(14) 0.100(5) 0.009(6) -0.015(4) -0.104(9)
Cl4T 0.234(11) 0.184(10) 0.136(8) 0.043(6) -0.086(8) -0.071(10)
C31 0.026(3) 0.025(3) 0.042(3) -0.001(2) -0.002(2) -0.002(2)
C32 0.036(3) 0.036(4) 0.044(4) -0.002(3) -0.004(3) 0.003(3)
C33 0.033(3) 0.017(3) 0.043(3) -0.003(2) 0.000(2) 0.002(2)
C34 0.029(3) 0.027(3) 0.049(4) 0.003(3) -0.004(2) 0.004(2)
C41 0.024(3) 0.032(3) 0.043(3) -0.004(3) 0.001(2) -0.002(2)
C42 0.026(3) 0.031(3) 0.038(3) -0.008(2) 0.004(2) -0.007(2)
C43 0.030(3) 0.031(3) 0.040(3) -0.006(2) 0.003(3) 0.003(3)
C44 0.033(3) 0.027(3) 0.046(4) -0.006(3) -0.003(3) 0.006(2)
C45 0.053(4) 0.034(4) 0.061(5) -0.007(3) -0.018(3) 0.014(3)
C46 0.039(3) 0.028(3) 0.039(3) 0.003(3) -0.005(3) 0.004(3)
C47B 0.032(11) 0.026(7) 0.043(9) 0.003(7) -0.001(6) -0.005(5)
C48B 0.047(4) 0.034(4) 0.040(4) 0.002(3) 0.008(4) -0.004(4)
C49B 0.061(8) 0.041(6) 0.054(6) 0.007(5) -0.011(6) -0.009(6)
C50B 0.084(12) 0.045(5) 0.039(5) 0.013(4) -0.002(8) -0.008(8)
C51B 0.103(10) 0.095(13) 0.033(5) 0.005(8) 0.011(6) 0.045(11)
C52B 0.107(13) 0.094(12) 0.055(8) -0.008(8) -0.012(8) -0.020(9)
C53B 0.077(9) 0.085(10) 0.034(5) 0.004(6) 0.005(6) -0.023(7)
C54 0.041(4) 0.026(3) 0.044(3) -0.011(3) 0.008(3) 0.001(3)
C55 0.043(4) 0.042(4) 0.043(4) -0.017(3) -0.003(3) -0.002(3)
C56 0.030(3) 0.044(4) 0.040(3) -0.011(3) -0.002(3) -0.001(3)
Cl3 0.0314(7) 0.0281(8) 0.0498(9) -0.0024(6) 0.0051(6) -0.0014(6)
Cl4 0.0298(7) 0.0392(9) 0.0509(9) -0.0151(7) 0.0043(6) -0.0035(6)
Ir2 0.02860(10) 0.01908(10) 0.03290(11) -0.00321(8) 0.00033(9) 0.00080(9)
N3 0.027(2) 0.021(2) 0.038(3) -0.002(2) 0.002(2) 0.001(2)
N4 0.037(3) 0.025(3) 0.042(3) -0.005(2) -0.001(2) 0.003(2)
O4 0.034(2) 0.031(2) 0.037(2) -0.0026(17) 0.0032(18) -0.0020(18)
O5 0.040(2) 0.031(2) 0.039(2) 0.0016(17) -0.010(2) 0.002(2)
O6 0.053(3) 0.023(2) 0.054(3) -0.010(2) -0.005(2) 0.0080(19)
C61 0.081(7) 0.042(5) 0.090(7) -0.004(4) -0.010(5) -0.003(4)
Cl5 0.159(3) 0.0616(17) 0.105(2) 0.0194(16) -0.029(2) -0.0123(19)
Cl6 0.0683(16) 0.083(2) 0.169(3) -0.005(2) -0.0441(19) -0.0033(14)
C48A 0.047(4) 0.034(4) 0.040(4) 0.002(3) 0.008(4) -0.004(4)
C49A 0.061(8) 0.041(6) 0.054(6) 0.007(5) -0.011(6) -0.009(6)
C50A 0.084(12) 0.045(5) 0.039(5) 0.013(4) -0.002(8) -0.008(8)
C51A 0.103(10) 0.095(13) 0.033(5) 0.005(8) 0.011(6) 0.045(11)
C52A 0.107(13) 0.094(12) 0.055(8) -0.008(8) -0.012(8) -0.020(9)
C53A 0.077(9) 0.085(10) 0.034(5) 0.004(6) 0.005(6) -0.023(7)
C47A 0.032(11) 0.026(7) 0.043(9) 0.003(7) -0.001(6) -0.005(5)
Cl1S 0.062(2) 0.127(4) 0.262(8) -0.046(5) -0.014(4) -0.006(3)
C1S 0.069(10) 0.057(11) 0.120(12) -0.038(10) 0.029(9) -0.008(7)
Cl2S 0.073(3) 0.081(3) 0.100(3) 0.010(2) -0.004(2) 0.007(2)
Cl4S 0.234(11) 0.184(10) 0.136(8) 0.043(6) -0.086(8) -0.071(10)
C2S 0.25(4) 0.23(3) 0.16(3) 0.09(2) 0.00(3) -0.15(3)
Cl3S 0.144(6) 0.272(14) 0.100(5) 0.009(6) -0.015(4) -0.104(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C11 1.442(9) . ?
C1 N1 1.295(8) . ?
C1 O2 1.361(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.529(10) . ?
C2 O2 1.490(9) . ?
C3 H3 1.01(7) . ?
C3 C4 1.529(11) . ?
C3 N1 1.486(8) . ?
C4 H4BC 0.9900 . ?
C4 H4BD 0.9900 . ?
C4 H4AA 0.9900 . ?
C4 H4AB 0.9900 . ?
C4 C5B 1.532(12) . ?
C4 C5A 1.537(12) . ?
C5B C6B 1.411(16) . ?
C5B C10B 1.358(15) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.40(2) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.27(2) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.394(18) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.399(16) . ?
C10B H10B 0.9500 . ?
C5A C6A 1.432(17) . ?
C5A C10A 1.391(15) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.393(19) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.26(2) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.407(18) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.405(16) . ?
C10A H10A 0.9500 . ?
C11 C12 1.399(8) . ?
C11 C26 1.387(9) . ?
C12 C13 1.386(8) . ?
C12 Ir1 1.924(5) . ?
C13 C14 1.471(8) . ?
C13 C24 1.381(8) . ?
C14 N2 1.296(8) . ?
C14 O3 1.333(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.545(9) . ?
C15 O3 1.477(8) . ?
C16 H16 1.0000 . ?
C16 C17 1.510(9) . ?
C16 N2 1.501(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.531(9) . ?
C18 C23 1.373(11) . ?
C18 C19 1.366(11) . ?
C23 H23 0.9500 . ?
C23 C22 1.424(11) . ?
C22 H22 0.9500 . ?
C22 C21 1.347(16) . ?
C21 H21 0.9500 . ?
C21 C20 1.330(17) . ?
C20 H20 0.9500 . ?
C20 C19 1.397(13) . ?
C19 H19 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.407(9) . ?
C25 C26 1.411(9) . ?
C25 C27 1.541(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.548(13) . ?
C27 C29 1.560(11) . ?
C27 C30 1.530(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Cl1 Ir1 2.3476(15) . ?
Cl2 Ir1 2.3494(16) . ?
Ir1 N1 2.061(5) . ?
Ir1 N2 2.032(5) . ?
Ir1 O1 2.255(4) . ?
O1 H1A 0.988(19) . ?
O1 H1B 0.98(2) . ?
Cl1T C1T 1.770(10) . ?
Cl1T Cl3T 2.33(2) 1_455 ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T Cl2T 1.771(10) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1F Cl7 1.703(11) . ?
C1F Cl8 1.733(11) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T Cl3T 1.786(11) . ?
C2T Cl4T 1.787(11) . ?
Cl3T Cl1T 2.33(2) 1_655 ?
C31 C41 1.461(9) . ?
C31 N3 1.324(8) . ?
C31 O5 1.330(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.537(9) . ?
C32 O5 1.473(8) . ?
C33 H33 1.0000 . ?
C33 C34 1.505(9) . ?
C33 N3 1.491(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C34 C35A 1.525(15) . ?
C34 C35B 1.520(15) . ?
C35A C36A 1.364(13) . ?
C35A C40A 1.394(13) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.377(14) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.372(16) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.388(16) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.419(14) . ?
C40A H40A 0.9500 . ?
C35B C36B 1.369(13) . ?
C35B C40B 1.390(13) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.395(14) . ?
C37B H37B 0.9500 . ?
C37B C38B 1.379(16) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.377(15) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.392(13) . ?
C40B H40B 0.9500 . ?
C41 C42 1.386(9) . ?
C41 C56 1.392(9) . ?
C42 C43 1.408(9) . ?
C42 Ir2 1.922(6) . ?
C43 C44 1.457(9) . ?
C43 C54 1.399(8) . ?
C44 N4 1.309(8) . ?
C44 O6 1.330(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.538(9) . ?
C45 O6 1.456(9) . ?
C46 H46A 1.0000 . ?
C46 H46 1.0000 . ?
C46 C47B 1.53(3) . ?
C46 N4 1.477(8) . ?
C46 C47A 1.57(4) . ?
C47B H47A 0.9900 . ?
C47B H47B 0.9900 . ?
C47B C48B 1.472(18) . ?
C48B C49B 1.377(16) . ?
C48B C53B 1.381(17) . ?
C49B H49B 0.9500 . ?
C49B C50B 1.367(16) . ?
C50B H50B 0.9500 . ?
C50B C51B 1.385(17) . ?
C51B H51B 0.9500 . ?
C51B C52B 1.388(17) . ?
C52B H52B 0.9500 . ?
C52B C53B 1.383(16) . ?
C53B H53B 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.402(10) . ?
C55 C56 1.423(10) . ?
C55 C57B 1.547(10) . ?
C55 C57A 1.546(9) . ?
C56 H56 0.9500 . ?
C57B C58B 1.52(2) . ?
C57B C59B 1.53(2) . ?
C57B C60B 1.577(19) . ?
C58B H58A 0.9800 . ?
C58B H58B 0.9800 . ?
C58B H58C 0.9800 . ?
C59B H59A 0.9800 . ?
C59B H59B 0.9800 . ?
C59B H59C 0.9800 . ?
C60B H60A 0.9800 . ?
C60B H60B 0.9800 . ?
C60B H60C 0.9800 . ?
Cl3 Ir2 2.3469(15) . ?
Cl4 Ir2 2.3534(16) . ?
Ir2 N3 2.059(5) . ?
Ir2 N4 2.037(5) . ?
Ir2 O4 2.251(4) . ?
O4 H4A 0.9155 . ?
O4 H4B 0.9153 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 Cl5 1.749(10) . ?
C61 Cl6 1.730(10) . ?
C48A C49A 1.3900 . ?
C48A C53A 1.3900 . ?
C48A C47A 1.472(18) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.3900 . ?
C50A H50A 0.9500 . ?
C50A C51A 1.3900 . ?
C51A H51A 0.9500 . ?
C51A C52A 1.3900 . ?
C52A H52A 0.9500 . ?
C52A C53A 1.3900 . ?
C53A H53A 0.9500 . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C57A C58A 1.516(16) . ?
C57A C59A 1.518(18) . ?
C57A C60A 1.566(15) . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
Cl1S C1S 1.767(10) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S Cl2S 1.772(10) . ?
Cl4S C2S 1.791(12) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S Cl3S 1.788(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C11 120.0(6) . . ?
N1 C1 O2 117.7(6) . . ?
O2 C1 C11 122.2(6) . . ?
H2A C2 H2B 109.0 . . ?
C3 C2 H2A 111.1 . . ?
C3 C2 H2B 111.1 . . ?
O2 C2 H2A 111.1 . . ?
O2 C2 H2B 111.1 . . ?
O2 C2 C3 103.5(6) . . ?
C2 C3 H3 113(4) . . ?
C2 C3 C4 115.5(6) . . ?
C4 C3 H3 117(4) . . ?
N1 C3 C2 102.0(5) . . ?
N1 C3 H3 95(4) . . ?
N1 C3 C4 110.6(6) . . ?
C3 C4 H4BC 108.1 . . ?
C3 C4 H4BD 108.1 . . ?
C3 C4 H4AA 110.0 . . ?
C3 C4 H4AB 110.0 . . ?
C3 C4 C5B 116.6(12) . . ?
C3 C4 C5A 108.4(12) . . ?
H4BC C4 H4BD 107.3 . . ?
H4BC C4 H4AA 1.9 . . ?
H4BC C4 H4AB 109.4 . . ?
H4BD C4 H4AA 106.4 . . ?
H4BD C4 H4AB 3.8 . . ?
H4AA C4 H4AB 108.4 . . ?
C5B C4 H4BC 108.1 . . ?
C5B C4 H4BD 108.1 . . ?
C5B C4 H4AA 107.1 . . ?
C5B C4 H4AB 104.3 . . ?
C5B C4 C5A 8.4(19) . . ?
C5A C4 H4BC 110.8 . . ?
C5A C4 H4BD 113.9 . . ?
C5A C4 H4AA 110.0 . . ?
C5A C4 H4AB 110.0 . . ?
C6B C5B C4 117.8(13) . . ?
C10B C5B C4 119.0(14) . . ?
C10B C5B C6B 123.2(13) . . ?
C5B C6B H6B 122.6 . . ?
C7B C6B C5B 114.8(14) . . ?
C7B C6B H6B 122.6 . . ?
C6B C7B H7B 118.8 . . ?
C8B C7B C6B 122.5(18) . . ?
C8B C7B H7B 118.8 . . ?
C7B C8B H8B 118.3 . . ?
C7B C8B C9B 123.5(18) . . ?
C9B C8B H8B 118.3 . . ?
C8B C9B H9B 121.3 . . ?
C8B C9B C10B 117.4(15) . . ?
C10B C9B H9B 121.3 . . ?
C5B C10B C9B 118.0(15) . . ?
C5B C10B H10B 121.0 . . ?
C9B C10B H10B 121.0 . . ?
C6A C5A C4 121.5(12) . . ?
C10A C5A C4 120.8(13) . . ?
C10A C5A C6A 117.7(12) . . ?
C5A C6A H6A 119.6 . . ?
C7A C6A C5A 120.8(14) . . ?
C7A C6A H6A 119.6 . . ?
C6A C7A H7A 119.8 . . ?
C8A C7A C6A 120.4(17) . . ?
C8A C7A H7A 119.8 . . ?
C7A C8A H8A 118.8 . . ?
C7A C8A C9A 122.4(18) . . ?
C9A C8A H8A 118.8 . . ?
C8A C9A H9A 120.1 . . ?
C8A C9A C10A 119.8(16) . . ?
C10A C9A H9A 120.1 . . ?
C5A C10A C9A 118.3(15) . . ?
C5A C10A H10A 120.8 . . ?
C9A C10A H10A 120.8 . . ?
C12 C11 C1 108.1(5) . . ?
C26 C11 C1 132.4(6) . . ?
C26 C11 C12 119.5(6) . . ?
C11 C12 Ir1 120.0(4) . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 Ir1 120.1(4) . . ?
C12 C13 C14 108.6(5) . . ?
C24 C13 C12 121.3(6) . . ?
C24 C13 C14 130.0(6) . . ?
N2 C14 C13 117.4(5) . . ?
N2 C14 O3 118.8(5) . . ?
O3 C14 C13 123.8(5) . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
O3 C15 H15A 110.9 . . ?
O3 C15 H15B 110.9 . . ?
O3 C15 C16 104.5(5) . . ?
C15 C16 H16 109.6 . . ?
C17 C16 C15 114.8(6) . . ?
C17 C16 H16 109.6 . . ?
N2 C16 C15 102.8(5) . . ?
N2 C16 H16 109.6 . . ?
N2 C16 C17 110.3(5) . . ?
C16 C17 H17A 108.3 . . ?
C16 C17 H17B 108.3 . . ?
C16 C17 C18 115.8(6) . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
C23 C18 C17 122.6(6) . . ?
C19 C18 C17 120.0(7) . . ?
C19 C18 C23 117.3(7) . . ?
C18 C23 H23 119.8 . . ?
C18 C23 C22 120.3(9) . . ?
C22 C23 H23 119.8 . . ?
C23 C22 H22 120.4 . . ?
C21 C22 C23 119.3(10) . . ?
C21 C22 H22 120.4 . . ?
C22 C21 H21 119.3 . . ?
C20 C21 C22 121.4(9) . . ?
C20 C21 H21 119.3 . . ?
C21 C20 H20 120.3 . . ?
C21 C20 C19 119.4(10) . . ?
C19 C20 H20 120.3 . . ?
C18 C19 C20 122.1(10) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C13 C24 H24 120.2 . . ?
C13 C24 C25 119.6(6) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 119.0(5) . . ?
C24 C25 C27 119.9(6) . . ?
C26 C25 C27 121.1(6) . . ?
C11 C26 C25 120.7(6) . . ?
C11 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C25 C27 C28 109.0(7) . . ?
C25 C27 C29 113.8(6) . . ?
C28 C27 C29 108.3(7) . . ?
C30 C27 C25 109.5(6) . . ?
C30 C27 C28 108.2(8) . . ?
C30 C27 C29 107.9(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12 Ir1 Cl1 91.5(2) . . ?
C12 Ir1 Cl2 92.6(2) . . ?
C12 Ir1 N1 79.0(2) . . ?
C12 Ir1 N2 78.9(2) . . ?
C12 Ir1 O1 177.6(2) . . ?
Cl1 Ir1 Cl2 175.70(6) . . ?
N1 Ir1 Cl1 87.48(16) . . ?
N1 Ir1 Cl2 94.78(16) . . ?
N1 Ir1 O1 103.42(18) . . ?
N2 Ir1 Cl1 91.34(15) . . ?
N2 Ir1 Cl2 87.94(15) . . ?
N2 Ir1 N1 157.8(2) . . ?
N2 Ir1 O1 98.71(18) . . ?
O1 Ir1 Cl1 88.15(13) . . ?
O1 Ir1 Cl2 87.76(13) . . ?
C1 N1 C3 106.9(5) . . ?
C1 N1 Ir1 112.6(4) . . ?
C3 N1 Ir1 140.3(4) . . ?
C14 N2 C16 106.9(5) . . ?
C14 N2 Ir1 114.9(4) . . ?
C16 N2 Ir1 138.0(4) . . ?
Ir1 O1 H1A 117(4) . . ?
Ir1 O1 H1B 123(4) . . ?
H1A O1 H1B 108(4) . . ?
C1 O2 C2 103.4(5) . . ?
C14 O3 C15 105.8(5) . . ?
C1T Cl1T Cl3T 91.5(11) . 1_455 ?
Cl1T C1T H1TA 109.0 . . ?
Cl1T C1T H1TB 109.0 . . ?
Cl1T C1T Cl2T 113.0(15) . . ?
H1TA C1T H1TB 107.8 . . ?
Cl2T C1T H1TA 109.0 . . ?
Cl2T C1T H1TB 109.0 . . ?
H1FA C1F H1FB 107.7 . . ?
Cl7 C1F H1FA 108.9 . . ?
Cl7 C1F H1FB 108.9 . . ?
Cl7 C1F Cl8 113.3(7) . . ?
Cl8 C1F H1FA 108.9 . . ?
Cl8 C1F H1FB 108.9 . . ?
H2TA C2T H2TB 108.7 . . ?
Cl3T C2T H2TA 110.3 . . ?
Cl3T C2T H2TB 110.6 . . ?
Cl3T C2T Cl4T 106.2(12) . . ?
Cl4T C2T H2TA 110.4 . . ?
Cl4T C2T H2TB 110.6 . . ?
C2T Cl3T Cl1T 151.8(12) . 1_655 ?
N3 C31 C41 117.8(6) . . ?
N3 C31 O5 117.5(5) . . ?
O5 C31 C41 124.7(6) . . ?
H32A C32 H32B 108.9 . . ?
C33 C32 H32A 110.8 . . ?
C33 C32 H32B 110.8 . . ?
O5 C32 H32A 110.8 . . ?
O5 C32 H32B 110.8 . . ?
O5 C32 C33 104.6(5) . . ?
C32 C33 H33 111.0 . . ?
C34 C33 C32 114.5(5) . . ?
C34 C33 H33 111.0 . . ?
N3 C33 C32 100.7(5) . . ?
N3 C33 H33 111.0 . . ?
N3 C33 C34 108.3(5) . . ?
C33 C34 H34A 108.3 . . ?
C33 C34 H34B 108.3 . . ?
C33 C34 H34C 109.2 . . ?
C33 C34 H34D 109.2 . . ?
C33 C34 C35A 116.0(8) . . ?
C33 C34 C35B 111.9(8) . . ?
H34A C34 H34B 107.4 . . ?
H34A C34 H34C 8.2 . . ?
H34A C34 H34D 115.4 . . ?
H34B C34 H34C 99.6 . . ?
H34B C34 H34D 9.8 . . ?
H34C C34 H34D 107.9 . . ?
C35A C34 H34A 108.3 . . ?
C35A C34 H34B 108.3 . . ?
C35A C34 H34C 114.0 . . ?
C35A C34 H34D 99.7 . . ?
C35B C34 H34A 102.7 . . ?
C35B C34 H34B 117.8 . . ?
C35B C34 H34C 109.2 . . ?
C35B C34 H34D 109.2 . . ?
C35B C34 C35A 9.6(8) . . ?
C36A C35A C34 123.3(11) . . ?
C36A C35A C40A 118.7(12) . . ?
C40A C35A C34 118.0(10) . . ?
C35A C36A H36A 118.9 . . ?
C35A C36A C37A 122.3(13) . . ?
C37A C36A H36A 118.9 . . ?
C36A C37A H37A 120.5 . . ?
C38A C37A C36A 119.0(13) . . ?
C38A C37A H37A 120.5 . . ?
C37A C38A H38A 119.1 . . ?
C37A C38A C39A 121.8(12) . . ?
C39A C38A H38A 119.1 . . ?
C38A C39A H39A 121.2 . . ?
C38A C39A C40A 117.6(11) . . ?
C40A C39A H39A 121.2 . . ?
C35A C40A C39A 120.5(12) . . ?
C35A C40A H40A 119.8 . . ?
C39A C40A H40A 119.8 . . ?
C36B C35B C34 119.3(10) . . ?
C36B C35B C40B 119.3(11) . . ?
C40B C35B C34 121.3(10) . . ?
C35B C36B H36B 118.5 . . ?
C35B C36B C37B 123.0(13) . . ?
C37B C36B H36B 118.5 . . ?
C36B C37B H37B 121.1 . . ?
C38B C37B C36B 117.8(13) . . ?
C38B C37B H37B 121.1 . . ?
C37B C38B H38B 120.3 . . ?
C39B C38B C37B 119.3(12) . . ?
C39B C38B H38B 120.3 . . ?
C38B C39B H39B 118.5 . . ?
C38B C39B C40B 123.0(11) . . ?
C40B C39B H39B 118.5 . . ?
C35B C40B C39B 117.5(11) . . ?
C35B C40B H40B 121.3 . . ?
C39B C40B H40B 121.3 . . ?
C42 C41 C31 109.0(5) . . ?
C42 C41 C56 121.5(6) . . ?
C56 C41 C31 129.4(6) . . ?
C41 C42 C43 119.8(6) . . ?
C41 C42 Ir2 120.7(5) . . ?
C43 C42 Ir2 119.5(5) . . ?
C42 C43 C44 109.0(5) . . ?
C54 C43 C42 120.0(6) . . ?
C54 C43 C44 131.0(6) . . ?
N4 C44 C43 117.5(6) . . ?
N4 C44 O6 116.5(6) . . ?
O6 C44 C43 126.0(6) . . ?
H45A C45 H45B 108.7 . . ?
C46 C45 H45A 110.6 . . ?
C46 C45 H45B 110.6 . . ?
O6 C45 H45A 110.6 . . ?
O6 C45 H45B 110.6 . . ?
O6 C45 C46 105.9(5) . . ?
C45 C46 H46A 112.5 . . ?
C45 C46 H46 106.2 . . ?
C45 C46 C47A 121.0(10) . . ?
H46A C46 H46 11.0 . . ?
C47B C46 C45 111.1(11) . . ?
C47B C46 H46A 112.5 . . ?
C47B C46 H46 123.5 . . ?
C47B C46 C47A 17.3(9) . . ?
N4 C46 C45 101.4(5) . . ?
N4 C46 H46A 112.5 . . ?
N4 C46 H46 106.2 . . ?
N4 C46 C47B 106.2(9) . . ?
N4 C46 C47A 114.8(11) . . ?
C47A C46 H46A 95.2 . . ?
C47A C46 H46 106.2 . . ?
C46 C47B H47A 109.7 . . ?
C46 C47B H47B 109.7 . . ?
H47A C47B H47B 108.2 . . ?
C48B C47B C46 110.0(19) . . ?
C48B C47B H47A 109.7 . . ?
C48B C47B H47B 109.7 . . ?
C49B C48B C47B 123.3(18) . . ?
C49B C48B C53B 118.9(16) . . ?
C53B C48B C47B 117.7(17) . . ?
C48B C49B H49B 119.2 . . ?
C50B C49B C48B 121.7(16) . . ?
C50B C49B H49B 119.2 . . ?
C49B C50B H50B 120.6 . . ?
C49B C50B C51B 118.9(16) . . ?
C51B C50B H50B 120.6 . . ?
C50B C51B H51B 119.6 . . ?
C50B C51B C52B 120.9(17) . . ?
C52B C51B H51B 119.6 . . ?
C51B C52B H52B 120.6 . . ?
C53B C52B C51B 118.7(17) . . ?
C53B C52B H52B 120.7 . . ?
C48B C53B C52B 120.9(17) . . ?
C48B C53B H53B 119.5 . . ?
C52B C53B H53B 119.5 . . ?
C43 C54 H54 120.2 . . ?
C43 C54 C55 119.7(6) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 120.4(6) . . ?
C54 C55 C57B 116.8(10) . . ?
C54 C55 C57A 120.8(7) . . ?
C56 C55 C57B 122.5(10) . . ?
C56 C55 C57A 118.8(8) . . ?
C57A C55 C57B 9.0(11) . . ?
C41 C56 C55 118.5(6) . . ?
C41 C56 H56 120.7 . . ?
C55 C56 H56 120.7 . . ?
C55 C57B C60B 102.1(15) . . ?
C58B C57B C55 111.3(18) . . ?
C58B C57B C59B 104.1(18) . . ?
C58B C57B C60B 106.0(17) . . ?
C59B C57B C55 117.1(19) . . ?
C59B C57B C60B 115.9(18) . . ?
C57B C58B H58A 109.5 . . ?
C57B C58B H58B 109.5 . . ?
C57B C58B H58C 109.5 . . ?
H58A C58B H58B 109.5 . . ?
H58A C58B H58C 109.5 . . ?
H58B C58B H58C 109.5 . . ?
C57B C59B H59A 109.5 . . ?
C57B C59B H59B 109.5 . . ?
C57B C59B H59C 109.5 . . ?
H59A C59B H59B 109.5 . . ?
H59A C59B H59C 109.5 . . ?
H59B C59B H59C 109.5 . . ?
C57B C60B H60A 109.5 . . ?
C57B C60B H60B 109.5 . . ?
C57B C60B H60C 109.5 . . ?
H60A C60B H60B 109.5 . . ?
H60A C60B H60C 109.5 . . ?
H60B C60B H60C 109.5 . . ?
C42 Ir2 Cl3 91.27(17) . . ?
C42 Ir2 Cl4 92.30(17) . . ?
C42 Ir2 N3 79.0(2) . . ?
C42 Ir2 N4 79.3(2) . . ?
C42 Ir2 O4 177.4(2) . . ?
Cl3 Ir2 Cl4 176.10(6) . . ?
N3 Ir2 Cl3 88.33(14) . . ?
N3 Ir2 Cl4 93.89(15) . . ?
N3 Ir2 O4 103.56(18) . . ?
N4 Ir2 Cl3 91.14(15) . . ?
N4 Ir2 Cl4 87.98(16) . . ?
N4 Ir2 N3 158.3(2) . . ?
N4 Ir2 O4 98.15(19) . . ?
O4 Ir2 Cl3 88.81(12) . . ?
O4 Ir2 Cl4 87.56(12) . . ?
C31 N3 C33 106.6(5) . . ?
C31 N3 Ir2 113.4(4) . . ?
C33 N3 Ir2 139.9(4) . . ?
C44 N4 C46 108.8(5) . . ?
C44 N4 Ir2 114.7(4) . . ?
C46 N4 Ir2 136.4(4) . . ?
Ir2 O4 H4A 125.6 . . ?
Ir2 O4 H4B 125.6 . . ?
H4A O4 H4B 108.7 . . ?
C31 O5 C32 104.2(5) . . ?
C44 O6 C45 106.1(5) . . ?
H61A C61 H61B 107.9 . . ?
Cl5 C61 H61A 109.2 . . ?
Cl5 C61 H61B 109.1 . . ?
Cl6 C61 H61A 109.2 . . ?
Cl6 C61 H61B 109.1 . . ?
Cl6 C61 Cl5 112.3(5) . . ?
C49A C48A C53A 120.0 . . ?
C49A C48A C47A 122.4(14) . . ?
C53A C48A C47A 117.5(14) . . ?
C48A C49A H49A 120.0 . . ?
C48A C49A C50A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C51A C50A C49A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C50A C51A C52A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C51A C52A C53A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C48A C53A H53A 120.0 . . ?
C52A C53A C48A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C46 C47A H47C 108.0 . . ?
C46 C47A H47D 108.0 . . ?
C48A C47A C46 117(2) . . ?
C48A C47A H47C 108.0 . . ?
C48A C47A H47D 108.0 . . ?
H47C C47A H47D 107.2 . . ?
C55 C57A C60A 114.0(10) . . ?
C58A C57A C55 107.3(10) . . ?
C58A C57A C59A 108.2(12) . . ?
C58A C57A C60A 106.0(11) . . ?
C59A C57A C55 110.4(10) . . ?
C59A C57A C60A 110.6(11) . . ?
Cl1S C1S H1SA 109.7 . . ?
Cl1S C1S H1SB 109.7 . . ?
Cl1S C1S Cl2S 109.7(10) . . ?
H1SA C1S H1SB 108.2 . . ?
Cl2S C1S H1SA 109.7 . . ?
Cl2S C1S H1SB 109.7 . . ?
Cl4S C2S H2SA 109.3 . . ?
Cl4S C2S H2SB 109.3 . . ?
H2SA C2S H2SB 107.9 . . ?
Cl3S C2S Cl4S 111.7(16) . . ?
Cl3S C2S H2SA 109.3 . . ?
Cl3S C2S H2SB 109.3 . . ?

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
C1 C11 C12 C13 -178.1(6) . . . . ?
C1 C11 C12 Ir1 0.2(7) . . . . ?
C1 C11 C26 C25 177.8(7) . . . . ?
C2 C3 C4 C5B -62.9(10) . . . . ?
C2 C3 C4 C5A -64.8(9) . . . . ?
C2 C3 N1 C1 -18.7(8) . . . . ?
C2 C3 N1 Ir1 155.7(6) . . . . ?
C3 C2 O2 C1 -22.4(8) . . . . ?
C3 C4 C5B C6B 105(2) . . . . ?
C3 C4 C5B C10B -78(3) . . . . ?
C3 C4 C5A C6A 92(2) . . . . ?
C3 C4 C5A C10A -89(3) . . . . ?
C4 C3 N1 C1 104.7(6) . . . . ?
C4 C3 N1 Ir1 -80.9(8) . . . . ?
C4 C5B C6B C7B -176.9(19) . . . . ?
C4 C5B C10B C9B 179(3) . . . . ?
C4 C5A C6A C7A -179(2) . . . . ?
C4 C5A C10A C9A -178(3) . . . . ?
C5B C4 C5A C6A -76(6) . . . . ?
C5B C4 C5A C10A 102(8) . . . . ?
C5B C6B C7B C8B -1(4) . . . . ?
C6B C5B C10B C9B -4(6) . . . . ?
C6B C7B C8B C9B -7(4) . . . . ?
C7B C8B C9B C10B 8(5) . . . . ?
C8B C9B C10B C5B -3(6) . . . . ?
C10B C5B C6B C7B 6(4) . . . . ?
C5A C4 C5B C6B 117(7) . . . . ?
C5A C4 C5B C10B -66(6) . . . . ?
C5A C6A C7A C8A 0(4) . . . . ?
C6A C5A C10A C9A 0(6) . . . . ?
C6A C7A C8A C9A -6(4) . . . . ?
C7A C8A C9A C10A 10(5) . . . . ?
C8A C9A C10A C5A -6(6) . . . . ?
C10A C5A C6A C7A 3(4) . . . . ?
C11 C1 N1 C3 -178.0(6) . . . . ?
C11 C1 N1 Ir1 5.9(8) . . . . ?
C11 C1 O2 C2 -165.3(7) . . . . ?
C11 C12 C13 C14 177.1(6) . . . . ?
C11 C12 C13 C24 -0.6(10) . . . . ?
C11 C12 Ir1 Cl1 -85.1(5) . . . . ?
C11 C12 Ir1 Cl2 96.4(5) . . . . ?
C11 C12 Ir1 N1 2.1(5) . . . . ?
C11 C12 Ir1 N2 -176.2(6) . . . . ?
C11 C12 Ir1 O1 -166(5) . . . . ?
C12 C11 C26 C25 -0.3(10) . . . . ?
C12 C13 C14 N2 -1.3(8) . . . . ?
C12 C13 C14 O3 179.4(6) . . . . ?
C12 C13 C24 C25 0.5(10) . . . . ?
C12 Ir1 N1 C1 -4.2(5) . . . . ?
C12 Ir1 N1 C3 -178.4(7) . . . . ?
C12 Ir1 N2 C14 -2.7(5) . . . . ?
C12 Ir1 N2 C16 -176.9(6) . . . . ?
C13 C12 Ir1 Cl1 93.2(5) . . . . ?
C13 C12 Ir1 Cl2 -85.3(5) . . . . ?
C13 C12 Ir1 N1 -179.7(6) . . . . ?
C13 C12 Ir1 N2 2.1(5) . . . . ?
C13 C12 Ir1 O1 13(6) . . . . ?
C13 C14 N2 C16 178.9(5) . . . . ?
C13 C14 N2 Ir1 3.0(7) . . . . ?
C13 C14 O3 C15 173.6(6) . . . . ?
C13 C24 C25 C26 -0.3(10) . . . . ?
C13 C24 C25 C27 -178.7(7) . . . . ?
C14 C13 C24 C25 -176.6(7) . . . . ?
C15 C16 C17 C18 -77.9(8) . . . . ?
C15 C16 N2 C14 8.0(7) . . . . ?
C15 C16 N2 Ir1 -177.6(5) . . . . ?
C16 C15 O3 C14 10.1(7) . . . . ?
C16 C17 C18 C23 21.8(10) . . . . ?
C16 C17 C18 C19 -160.2(7) . . . . ?
C17 C16 N2 C14 130.8(6) . . . . ?
C17 C16 N2 Ir1 -54.7(8) . . . . ?
C17 C18 C23 C22 177.1(9) . . . . ?
C17 C18 C19 C20 -174.7(8) . . . . ?
C18 C23 C22 C21 -1.8(17) . . . . ?
C23 C18 C19 C20 3.4(13) . . . . ?
C23 C22 C21 C20 2(2) . . . . ?
C22 C21 C20 C19 0(2) . . . . ?
C21 C20 C19 C18 -3.0(17) . . . . ?
C19 C18 C23 C22 -1.0(13) . . . . ?
C24 C13 C14 N2 176.1(7) . . . . ?
C24 C13 C14 O3 -3.2(11) . . . . ?
C24 C25 C26 C11 0.2(10) . . . . ?
C24 C25 C27 C28 71.6(9) . . . . ?
C24 C25 C27 C29 -167.4(7) . . . . ?
C24 C25 C27 C30 -46.6(10) . . . . ?
C26 C11 C12 C13 0.4(10) . . . . ?
C26 C11 C12 Ir1 178.7(5) . . . . ?
C26 C25 C27 C28 -106.6(8) . . . . ?
C26 C25 C27 C29 14.3(10) . . . . ?
C26 C25 C27 C30 135.1(8) . . . . ?
C27 C25 C26 C11 178.5(7) . . . . ?
Cl1 Ir1 N1 C1 87.8(5) . . . . ?
Cl1 Ir1 N1 C3 -86.4(7) . . . . ?
Cl1 Ir1 N2 C14 -93.9(4) . . . . ?
Cl1 Ir1 N2 C16 91.9(6) . . . . ?
Cl2 Ir1 N1 C1 -95.9(5) . . . . ?
Cl2 Ir1 N1 C3 89.9(7) . . . . ?
Cl2 Ir1 N2 C14 90.3(4) . . . . ?
Cl2 Ir1 N2 C16 -83.9(6) . . . . ?
Ir1 C12 C13 C14 -1.2(7) . . . . ?
Ir1 C12 C13 C24 -178.8(5) . . . . ?
N1 C1 C11 C12 -4.2(9) . . . . ?
N1 C1 C11 C26 177.6(7) . . . . ?
N1 C1 O2 C2 11.8(9) . . . . ?
N1 C3 C4 C5B -178.1(8) . . . . ?
N1 C3 C4 C5A -180.0(7) . . . . ?
N1 Ir1 N2 C14 -7.3(8) . . . . ?
N1 Ir1 N2 C16 178.5(5) . . . . ?
N2 C14 O3 C15 -5.7(8) . . . . ?
N2 C16 C17 C18 166.6(6) . . . . ?
N2 Ir1 N1 C1 0.4(9) . . . . ?
N2 Ir1 N1 C3 -173.8(6) . . . . ?
O1 Ir1 N1 C1 175.3(5) . . . . ?
O1 Ir1 N1 C3 1.1(7) . . . . ?
O1 Ir1 N2 C14 177.7(4) . . . . ?
O1 Ir1 N2 C16 3.5(6) . . . . ?
O2 C1 C11 C12 172.9(6) . . . . ?
O2 C1 C11 C26 -5.3(12) . . . . ?
O2 C1 N1 C3 4.8(8) . . . . ?
O2 C1 N1 Ir1 -171.3(5) . . . . ?
O2 C2 C3 C4 -95.3(7) . . . . ?
O2 C2 C3 N1 24.7(8) . . . . ?
O3 C14 N2 C16 -1.7(8) . . . . ?
O3 C14 N2 Ir1 -177.7(4) . . . . ?
O3 C15 C16 C17 -130.6(6) . . . . ?
O3 C15 C16 N2 -10.8(7) . . . . ?
Cl3T Cl1T C1T Cl2T 149(2) 1_455 . . . ?
Cl4T C2T Cl3T Cl1T -34(4) . . . 1_655 ?
C31 C41 C42 C43 -177.1(5) . . . . ?
C31 C41 C42 Ir2 2.3(7) . . . . ?
C31 C41 C56 C55 178.4(6) . . . . ?
C32 C33 C34 C35A -62.3(9) . . . . ?
C32 C33 C34 C35B -71.8(8) . . . . ?
C32 C33 N3 C31 -18.9(6) . . . . ?
C32 C33 N3 Ir2 164.2(5) . . . . ?
C33 C32 O5 C31 -22.2(6) . . . . ?
C33 C34 C35A C36A 98.8(18) . . . . ?
C33 C34 C35A C40A -80.1(17) . . . . ?
C33 C34 C35B C36B 105.8(16) . . . . ?
C33 C34 C35B C40B -77.1(18) . . . . ?
C34 C33 N3 C31 101.6(6) . . . . ?
C34 C33 N3 Ir2 -75.4(7) . . . . ?
C34 C35A C36A C37A -179.4(16) . . . . ?
C34 C35A C40A C39A -176.2(15) . . . . ?
C34 C35B C36B C37B 173.4(15) . . . . ?
C34 C35B C40B C39B -176.1(14) . . . . ?
C35A C34 C35B C36B -12(7) . . . . ?
C35A C34 C35B C40B 166(9) . . . . ?
C35A C36A C37A C38A -3(3) . . . . ?
C36A C35A C40A C39A 5(3) . . . . ?
C36A C37A C38A C39A 3(3) . . . . ?
C37A C38A C39A C40A 1(2) . . . . ?
C38A C39A C40A C35A -5(3) . . . . ?
C40A C35A C36A C37A 0(3) . . . . ?
C35B C34 C35A C36A 165(9) . . . . ?
C35B C34 C35A C40A -14(7) . . . . ?
C35B C36B C37B C38B 4(3) . . . . ?
C36B C35B C40B C39B 1(3) . . . . ?
C36B C37B C38B C39B -1(2) . . . . ?
C37B C38B C39B C40B -2(2) . . . . ?
C38B C39B C40B C35B 2(3) . . . . ?
C40B C35B C36B C37B -4(3) . . . . ?
C41 C31 N3 C33 -175.4(5) . . . . ?
C41 C31 N3 Ir2 2.4(7) . . . . ?
C41 C31 O5 C32 -167.7(6) . . . . ?
C41 C42 C43 C44 179.5(5) . . . . ?
C41 C42 C43 C54 -2.0(9) . . . . ?
C41 C42 Ir2 Cl3 -89.0(5) . . . . ?
C41 C42 Ir2 Cl4 92.6(5) . . . . ?
C41 C42 Ir2 N3 -0.9(5) . . . . ?
C41 C42 Ir2 N4 -179.9(5) . . . . ?
C41 C42 Ir2 O4 179(100) . . . . ?
C42 C41 C56 C55 -1.1(9) . . . . ?
C42 C43 C44 N4 0.6(8) . . . . ?
C42 C43 C44 O6 -178.8(6) . . . . ?
C42 C43 C54 C55 0.1(10) . . . . ?
C42 Ir2 N3 C31 -0.9(4) . . . . ?
C42 Ir2 N3 C33 176.0(6) . . . . ?
C42 Ir2 N4 C44 0.9(5) . . . . ?
C42 Ir2 N4 C46 176.7(6) . . . . ?
C43 C42 Ir2 Cl3 90.4(5) . . . . ?
C43 C42 Ir2 Cl4 -88.0(5) . . . . ?
C43 C42 Ir2 N3 178.4(5) . . . . ?
C43 C42 Ir2 N4 -0.5(5) . . . . ?
C43 C42 Ir2 O4 -1(5) . . . . ?
C43 C44 N4 C46 -178.1(6) . . . . ?
C43 C44 N4 Ir2 -1.1(7) . . . . ?
C43 C44 O6 C45 -174.2(7) . . . . ?
C43 C54 C55 C56 1.4(10) . . . . ?
C43 C54 C55 C57B 175.1(11) . . . . ?
C43 C54 C55 C57A -175.7(8) . . . . ?
C44 C43 C54 C55 178.2(7) . . . . ?
C45 C46 C47B C48B -83.2(18) . . . . ?
C45 C46 N4 C44 -8.0(7) . . . . ?
C45 C46 N4 Ir2 176.0(5) . . . . ?
C45 C46 C47A C48A -52(2) . . . . ?
C46 C45 O6 C44 -11.0(8) . . . . ?
C46 C47B C48B C49B 91.8(19) . . . . ?
C46 C47B C48B C53B -91(2) . . . . ?
C47B C46 N4 C44 108.1(11) . . . . ?
C47B C46 N4 Ir2 -67.9(12) . . . . ?
C47B C46 C47A C48A -110(5) . . . . ?
C47B C48B C49B C50B 178(2) . . . . ?
C47B C48B C53B C52B -178(2) . . . . ?
C48B C49B C50B C51B 1.0(7) . . . . ?
C49B C48B C53B C52B -0.5(16) . . . . ?
C49B C50B C51B C52B -2.3(16) . . . . ?
C50B C51B C52B C53B 2(2) . . . . ?
C51B C52B C53B C48B -1(2) . . . . ?
C53B C48B C49B C50B 0.4(7) . . . . ?
C54 C43 C44 N4 -177.6(7) . . . . ?
C54 C43 C44 O6 2.9(12) . . . . ?
C54 C55 C56 C41 -0.9(10) . . . . ?
C54 C55 C57B C58B -107.4(17) . . . . ?
C54 C55 C57B C59B 12(2) . . . . ?
C54 C55 C57B C60B 139.9(14) . . . . ?
C54 C55 C57A C58A -72.5(13) . . . . ?
C54 C55 C57A C59A 45.2(14) . . . . ?
C54 C55 C57A C60A 170.4(10) . . . . ?
C56 C41 C42 C43 2.6(9) . . . . ?
C56 C41 C42 Ir2 -178.1(5) . . . . ?
C56 C55 C57B C58B 66(2) . . . . ?
C56 C55 C57B C59B -174.2(17) . . . . ?
C56 C55 C57B C60B -46.6(19) . . . . ?
C56 C55 C57A C58A 110.3(11) . . . . ?
C56 C55 C57A C59A -131.9(11) . . . . ?
C56 C55 C57A C60A -6.7(14) . . . . ?
C57B C55 C56 C41 -174.2(11) . . . . ?
C57B C55 C57A C58A -6(7) . . . . ?
C57B C55 C57A C59A 111(8) . . . . ?
C57B C55 C57A C60A -123(8) . . . . ?
Cl3 Ir2 N3 C31 90.7(4) . . . . ?
Cl3 Ir2 N3 C33 -92.4(6) . . . . ?
Cl3 Ir2 N4 C44 -90.2(4) . . . . ?
Cl3 Ir2 N4 C46 85.6(6) . . . . ?
Cl4 Ir2 N3 C31 -92.5(4) . . . . ?
Cl4 Ir2 N3 C33 84.4(6) . . . . ?
Cl4 Ir2 N4 C44 93.6(5) . . . . ?
Cl4 Ir2 N4 C46 -90.6(6) . . . . ?
Ir2 C42 C43 C44 0.1(7) . . . . ?
Ir2 C42 C43 C54 178.6(5) . . . . ?
N3 C31 C41 C42 -3.0(7) . . . . ?
N3 C31 C41 C56 177.4(6) . . . . ?
N3 C31 O5 C32 11.0(7) . . . . ?
N3 C33 C34 C35A -173.8(7) . . . . ?
N3 C33 C34 C35B 176.8(7) . . . . ?
N3 Ir2 N4 C44 -1.8(8) . . . . ?
N3 Ir2 N4 C46 174.0(5) . . . . ?
N4 C44 O6 C45 6.4(8) . . . . ?
N4 C46 C47B C48B 167.4(14) . . . . ?
N4 C46 C47A C48A -173.8(14) . . . . ?
N4 Ir2 N3 C31 1.8(8) . . . . ?
N4 Ir2 N3 C33 178.7(6) . . . . ?
O4 Ir2 N3 C31 179.1(4) . . . . ?
O4 Ir2 N3 C33 -4.0(6) . . . . ?
O4 Ir2 N4 C44 -179.2(4) . . . . ?
O4 Ir2 N4 C46 -3.3(6) . . . . ?
O5 C31 C41 C42 175.6(6) . . . . ?
O5 C31 C41 C56 -4.0(10) . . . . ?
O5 C31 N3 C33 5.8(7) . . . . ?
O5 C31 N3 Ir2 -176.3(4) . . . . ?
O5 C32 C33 C34 -91.3(6) . . . . ?
O5 C32 C33 N3 24.7(6) . . . . ?
O6 C44 N4 C46 1.4(8) . . . . ?
O6 C44 N4 Ir2 178.4(4) . . . . ?
O6 C45 C46 C47B -101.2(11) . . . . ?
O6 C45 C46 N4 11.3(7) . . . . ?
O6 C45 C46 C47A -117.1(14) . . . . ?
C48A C49A C50A C51A 0.0 . . . . ?
C49A C48A C53A C52A 0.0 . . . . ?
C49A C48A C47A C46 119.1(17) . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A C48A 0.0 . . . . ?
C53A C48A C49A C50A 0.0 . . . . ?
C53A C48A C47A C46 -63(2) . . . . ?
C47A C46 C47B C48B 45(4) . . . . ?
C47A C46 N4 C44 124.3(12) . . . . ?
C47A C46 N4 Ir2 -51.8(14) . . . . ?
C47A C48A C49A C50A 178(2) . . . . ?
C47A C48A C53A C52A -177.9(19) . . . . ?
C57A C55 C56 C41 176.3(7) . . . . ?
C57A C55 C57B C58B 134(8) . . . . ?
C57A C55 C57B C59B -106(8) . . . . ?
C57A C55 C57B C60B 22(7) . . . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A Cl3 0.99(5) 2.17(5) 3.121(4) 162(4) . yes
O1 H1B Cl4 0.97(5) 2.20(5) 3.118(5) 156(5) 1_655 yes
O4 H4A Cl2 0.9200 2.4900 3.109(5) 125.00 . yes
O4 H4B Cl1 0.9100 2.4800 3.170(5) 133.00 1_455 yes