#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:15:32 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178599 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/10/4071005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4071005
loop_
_publ_author_name
'Paredes, Paloma'
'Díez, Josefina'
'Gamasa, M. Pilar'
_publ_section_title
;
 Synthesis of Enantiopure Iridium(I) and Iridium(III) Pybox Complexes and
 Their Application in the Asymmetric Transfer Hydrogenation of
 Ketones†
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2597
_journal_paper_doi               10.1021/om7011997
_journal_volume                  27
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C17 H23 Cl3 Ir N3 O2, C3 H6 O, F6 P, Tl'
_chemical_formula_sum            'C20 H29 Cl3 F6 Ir N3 O3 P Tl'
_chemical_formula_weight         1007.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.977(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1512(2)
_cell_length_b                   11.4196(2)
_cell_length_c                   12.8731(4)
_cell_measurement_reflns_used    2713
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      2
_cell_measurement_theta_min      70
_cell_volume                     1474.00(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowki & Minor 1997)'
_computing_data_collection       'Collet (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2007)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-99 (Beurskens, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24938
_diffrn_reflns_theta_full        69.77
_diffrn_reflns_theta_max         69.77
_diffrn_reflns_theta_min         5.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.610
_exptl_absorpt_correction_T_max  1.715
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.746
_refine_diff_density_min         -2.316
_refine_diff_density_rms         0.247
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5424
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0909P)²+6.6228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                5315
_reflns_number_total             5424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7011997-file004.cif
_cod_data_source_block           14c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4071005
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
C1 C -0.0490(17) 1.0774(17) 0.2171(14) 0.060(4) Uani 1 1 d .
H1A H -0.0346 1.0805 0.1444 0.090 Uiso 1 1 calc R
H1B H -0.0883 1.1505 0.2355 0.090 Uiso 1 1 calc R
H1C H -0.1088 1.0132 0.2260 0.090 Uiso 1 1 calc R
C2 C 0.1852(18) 1.1536(14) 0.2716(12) 0.052(4) Uani 1 1 d .
H2A H 0.1980 1.1534 0.1985 0.079 Uiso 1 1 calc R
H2B H 0.2698 1.1385 0.3161 0.079 Uiso 1 1 calc R
H2C H 0.1515 1.2294 0.2891 0.079 Uiso 1 1 calc R
C3 C 0.0851(13) 1.0583(11) 0.2891(10) 0.035(3) Uani 1 1 d .
H3 H 0.0683 1.0662 0.3625 0.042 Uiso 1 1 calc R
C4 C 0.1366(11) 0.9333(9) 0.2768(8) 0.024(2) Uani 1 1 d .
H4 H 0.0646 0.8763 0.2824 0.029 Uiso 1 1 calc R
C5 C 0.1965(12) 0.9089(16) 0.1767(10) 0.043(3) Uani 1 1 d .
H5A H 0.1654 0.8335 0.1458 0.051 Uiso 1 1 calc R
H5B H 0.1719 0.9707 0.1244 0.051 Uiso 1 1 calc R
C6 C 0.3571(11) 0.9051(11) 0.3165(9) 0.031(2) Uani 1 1 d .
C7 C 0.4875(10) 0.9000(11) 0.3801(10) 0.027(2) Uani 1 1 d .
C8 C 0.6151(9) 0.8998(11) 0.3525(8) 0.027(2) Uani 1 1 d .
H8 H 0.6255 0.8947 0.2814 0.032 Uiso 1 1 calc R
C9 C 0.7287(10) 0.9071(10) 0.4313(8) 0.024(2) Uiso 1 1 d .
H9 H 0.8149 0.9099 0.4133 0.029 Uiso 1 1 calc R
C10 C 0.7097(9) 0.9100(9) 0.5356(8) 0.0208(19) Uani 1 1 d .
H10 H 0.7835 0.9162 0.5894 0.025 Uiso 1 1 calc R
C11 C 0.5843(11) 0.9041(10) 0.5601(8) 0.026(2) Uani 1 1 d .
C12 C 0.5362(10) 0.9075(10) 0.6628(8) 0.021(2) Uani 1 1 d .
C13 C 0.5348(12) 0.9381(13) 0.8313(9) 0.037(3) Uani 1 1 d .
H13A H 0.5402 1.0196 0.8555 0.045 Uiso 1 1 calc R
H13B H 0.5622 0.8868 0.8918 0.045 Uiso 1 1 calc R
C14 C 0.3913(11) 0.9083(13) 0.7779(7) 0.029(2) Uani 1 1 d .
H14 H 0.3304 0.9739 0.7870 0.035 Uiso 1 1 calc R
C15 C 0.3361(12) 0.7952(15) 0.8138(10) 0.042(3) Uani 1 1 d .
H15 H 0.2484 0.7813 0.7699 0.051 Uiso 1 1 calc R
C16 C 0.313(2) 0.809(2) 0.9279(15) 0.074(6) Uani 1 1 d .
H16A H 0.3923 0.8417 0.9696 0.111 Uiso 1 1 calc R
H16B H 0.2950 0.7324 0.9559 0.111 Uiso 1 1 calc R
H16C H 0.2378 0.8601 0.9306 0.111 Uiso 1 1 calc R
C17 C 0.4253(19) 0.6870(13) 0.8032(14) 0.058(4) Uani 1 1 d .
H17A H 0.4366 0.6776 0.7302 0.087 Uiso 1 1 calc R
H17B H 0.3833 0.6176 0.8265 0.087 Uiso 1 1 calc R
H17C H 0.5117 0.6982 0.8461 0.087 Uiso 1 1 calc R
C18 C 0.1115(14) 0.5370(12) 0.1770(11) 0.038(3) Uani 1 1 d .
C19 C 0.0317(16) 0.4295(14) 0.1547(13) 0.051(4) Uani 1 1 d .
H19A H -0.0090 0.4090 0.2156 0.077 Uiso 1 1 calc R
H19B H 0.0890 0.3660 0.1390 0.077 Uiso 1 1 calc R
H19C H -0.0375 0.4426 0.0948 0.077 Uiso 1 1 calc R
C20 C 0.1705(14) 0.5885(12) 0.0869(12) 0.040(3) Uani 1 1 d .
H20A H 0.1026 0.6325 0.0417 0.061 Uiso 1 1 calc R
H20B H 0.2033 0.5259 0.0468 0.061 Uiso 1 1 calc R
H20C H 0.2436 0.6402 0.1141 0.061 Uiso 1 1 calc R
Cl1 Cl 0.3057(2) 1.1073(2) 0.5366(2) 0.0249(5) Uani 1 1 d .
Cl2 Cl 0.2910(2) 0.6966(2) 0.5108(2) 0.0291(6) Uani 1 1 d .
Cl3 Cl 0.0759(2) 0.9000(3) 0.56321(19) 0.0269(5) Uani 1 1 d .
F1 F -0.0856(9) 0.7930(12) 0.0863(9) 0.074(3) Uani 1 1 d .
F2 F -0.1834(13) 0.7755(17) 0.2235(9) 0.102(5) Uani 1 1 d .
F3 F -0.1666(13) 0.6187(12) 0.116(2) 0.160(10) Uani 1 1 d .
F4 F -0.2884(11) 0.8738(10) 0.0910(11) 0.079(3) Uani 1 1 d .
F5 F -0.2652(14) 0.737(2) -0.0211(10) 0.122(7) Uani 1 1 d .
F6 F -0.3676(10) 0.6996(12) 0.1155(15) 0.111(6) Uani 1 1 d .
Ir1 Ir 0.29623(3) 0.902154(15) 0.52063(3) 0.01814(14) Uani 1 1 d .
N1 N 0.4105(8) 0.9004(9) 0.6690(6) 0.0222(17) Uani 1 1 d .
N2 N 0.4789(8) 0.9016(8) 0.4831(6) 0.0204(17) Uani 1 1 d .
N3 N 0.2524(8) 0.9098(8) 0.3609(7) 0.0226(17) Uani 1 1 d .
O1 O 0.3427(8) 0.9072(9) 0.2120(6) 0.0357(18) Uani 1 1 d .
O2 O 0.6186(7) 0.9199(8) 0.7519(6) 0.0314(18) Uani 1 1 d .
O3 O 0.1263(12) 0.5896(13) 0.2602(10) 0.064(3) Uani 1 1 d .
P1 P -0.2275(3) 0.7436(3) 0.1007(3) 0.0408(8) Uani 1 1 d .
Tl1 Tl -0.01510(4) 0.66175(5) 0.40956(3) 0.02908(15) Uani 1 1 d .
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'
Cl Cl 0.3639 0.7018 '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'
Ir Ir -4.7710 6.5667 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -4.1627 8.0900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
C2 C3 C4 113.7(11) .
C2 C3 C1 110.9(13) .
C4 C3 C1 110.7(11) .
N3 C4 C5 101.9(9) .
N3 C4 C3 109.6(9) .
C5 C4 C3 116.1(10) .
O1 C5 C4 104.7(9) .
N3 C6 O1 118.8(10) .
N3 C6 C7 119.8(10) .
O1 C6 C7 121.4(10) .
N2 C7 C8 117.2(10) .
N2 C7 C6 111.4(9) .
C8 C7 C6 131.3(11) .
C7 C8 C9 120.2(10) .
C10 C9 C8 118.3(9) .
C11 C10 C9 119.9(10) .
N2 C11 C10 119.8(9) .
N2 C11 C12 109.0(9) .
C10 C11 C12 131(1) .
N1 C12 O2 116.9(9) .
N1 C12 C11 121.3(9) .
O2 C12 C11 121.8(9) .
O2 C13 C14 105.7(8) .
N1 C14 C15 110.8(11) .
N1 C14 C13 100.6(8) .
C15 C14 C13 114.9(10) .
C14 C15 C16 109.1(14) .
C14 C15 C17 113.9(11) .
C16 C15 C17 110.0(14) .
O3 C18 C19 124.8(15) .
O3 C18 C20 118.5(14) .
C19 C18 C20 116.6(12) .
Ir1 Cl3 Tl1 103.17(9) 2_556
N2 Ir1 N3 79.6(3) .
N2 Ir1 N1 79.3(3) .
N3 Ir1 N1 158.9(3) .
N2 Ir1 Cl2 89.9(3) .
N3 Ir1 Cl2 89.4(3) .
N1 Ir1 Cl2 92.5(3) .
N2 Ir1 Cl1 89.8(3) .
N3 Ir1 Cl1 92.6(3) .
N1 Ir1 Cl1 85.4(3) .
Cl2 Ir1 Cl1 177.95(10) .
N2 Ir1 Cl3 178.9(3) .
N3 Ir1 Cl3 99.6(2) .
N1 Ir1 Cl3 101.4(3) .
Cl2 Ir1 Cl3 89.3(1) .
Cl1 Ir1 Cl3 90.97(9) .
C12 N1 C14 109.8(8) .
C12 N1 Ir1 111.0(7) .
C14 N1 Ir1 138.6(7) .
C11 N2 C7 124.3(10) .
C11 N2 Ir1 119.1(7) .
C7 N2 Ir1 116.5(7) .
C6 N3 C4 107.3(9) .
C6 N3 Ir1 112.5(7) .
C4 N3 Ir1 139.7(7) .
C6 O1 C5 104.9(9) .
C12 O2 C13 105.5(8) .
C18 O3 Tl1 140.4(11) .
F6 P1 F3 92.3(8) .
F6 P1 F5 91.2(10) .
F3 P1 F5 96.6(14) .
F6 P1 F1 178.0(8) .
F3 P1 F1 89.5(8) .
F5 P1 F1 89.2(8) .
F6 P1 F4 87.7(7) .
F3 P1 F4 176.9(12) .
F5 P1 F4 86.5(9) .
F1 P1 F4 90.4(7) .
F6 P1 F2 94.1(9) .
F3 P1 F2 92.0(12) .
F5 P1 F2 169.7(11) .
F1 P1 F2 85.2(7) .
F4 P1 F2 84.9(8) .
O3 Tl1 Cl3 85.6(3) 2_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C3 1.538(18) .
C2 C3 1.53(2) .
C3 C4 1.537(16) .
C4 N3 1.493(12) .
C4 C5 1.535(16) .
C5 O1 1.484(15) .
C6 N3 1.285(15) .
C6 O1 1.330(14) .
C6 C7 1.445(15) .
C7 N2 1.342(14) .
C7 C8 1.396(14) .
C8 C9 1.414(14) .
C9 C10 1.387(15) .
C10 C11 1.361(14) .
C11 N2 1.340(15) .
C11 C12 1.480(14) .
C12 N1 1.294(14) .
C12 O2 1.317(12) .
C13 O2 1.444(15) .
C13 C14 1.549(15) .
C14 N1 1.448(13) .
C14 C15 1.508(19) .
C15 C16 1.53(2) .
C15 C17 1.55(2) .
C18 O3 1.217(18) .
C18 C19 1.48(2) .
C18 C20 1.51(2) .
Cl1 Ir1 2.352(2) .
Cl2 Ir1 2.351(3) .
Cl3 Ir1 2.385(2) .
Cl3 Tl1 3.083(3) 2_556
F1 P1 1.586(10) .
F2 P1 1.617(13) .
F3 P1 1.556(13) .
F4 P1 1.608(12) .
F5 P1 1.556(13) .
F6 P1 1.548(10) .
Ir1 N2 1.988(9) .
Ir1 N3 2.036(9) .
Ir1 N1 2.074(8) .
O3 Tl1 2.701(12) .
Tl1 Cl3 3.083(3) 2_546
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_4
C2 C3 C4 N3 65.0(13) . .
C1 C3 C4 N3 -169.5(12) . .
C2 C3 C4 C5 -49.8(14) . .
C1 C3 C4 C5 75.8(15) . .
N3 C4 C5 O1 -15.0(13) . .
C3 C4 C5 O1 104.0(12) . .
N3 C6 C7 N2 -0.4(18) . .
O1 C6 C7 N2 178.4(11) . .
N3 C6 C7 C8 -176.7(13) . .
O1 C6 C7 C8 2(2) . .
N2 C7 C8 C9 -3.1(18) . .
C6 C7 C8 C9 173.0(13) . .
C7 C8 C9 C10 2.3(18) . .
C8 C9 C10 C11 1.0(16) . .
C9 C10 C11 N2 -3.5(15) . .
C9 C10 C11 C12 -178.7(11) . .
N2 C11 C12 N1 4.4(15) . .
C10 C11 C12 N1 180.0(11) . .
N2 C11 C12 O2 -174.4(11) . .
C10 C11 C12 O2 1.2(19) . .
O2 C13 C14 N1 -11.2(14) . .
O2 C13 C14 C15 107.8(12) . .
N1 C14 C15 C16 -178.2(12) . .
C13 C14 C15 C16 68.6(15) . .
N1 C14 C15 C17 58.4(14) . .
C13 C14 C15 C17 -54.8(15) . .
Tl1 Cl3 Ir1 N2 -138(14) 2_556 .
Tl1 Cl3 Ir1 N3 -91.1(3) 2_556 .
Tl1 Cl3 Ir1 N1 87.2(3) 2_556 .
Tl1 Cl3 Ir1 Cl2 179.62(9) 2_556 .
Tl1 Cl3 Ir1 Cl1 1.65(9) 2_556 .
O2 C12 N1 C14 0.0(14) . .
C11 C12 N1 C14 -178.9(11) . .
O2 C12 N1 Ir1 172.9(8) . .
C11 C12 N1 Ir1 -6.0(13) . .
C15 C14 N1 C12 -114.8(11) . .
C13 C14 N1 C12 7.1(13) . .
C15 C14 N1 Ir1 75.2(15) . .
C13 C14 N1 Ir1 -162.8(10) . .
N2 Ir1 N1 C12 4.1(8) . .
N3 Ir1 N1 C12 -1.3(16) . .
Cl2 Ir1 N1 C12 93.6(8) . .
Cl1 Ir1 N1 C12 -86.6(8) . .
Cl3 Ir1 N1 C12 -176.6(7) . .
N2 Ir1 N1 C14 174.0(13) . .
N3 Ir1 N1 C14 168.6(11) . .
Cl2 Ir1 N1 C14 -96.6(13) . .
Cl1 Ir1 N1 C14 83.3(13) . .
Cl3 Ir1 N1 C14 -6.8(13) . .
C10 C11 N2 C7 2.8(17) . .
C12 C11 N2 C7 179.0(11) . .
C10 C11 N2 Ir1 -176.5(8) . .
C12 C11 N2 Ir1 -0.4(12) . .
C8 C7 N2 C11 0.6(18) . .
C6 C7 N2 C11 -176.3(10) . .
C8 C7 N2 Ir1 179.9(9) . .
C6 C7 N2 Ir1 3.0(14) . .
N3 Ir1 N2 C11 176.0(9) . .
N1 Ir1 N2 C11 -2.0(9) . .
Cl2 Ir1 N2 C11 -94.6(8) . .
Cl1 Ir1 N2 C11 83.4(8) . .
Cl3 Ir1 N2 C11 -137(14) . .
N3 Ir1 N2 C7 -3.3(9) . .
N1 Ir1 N2 C7 178.6(10) . .
Cl2 Ir1 N2 C7 86.0(9) . .
Cl1 Ir1 N2 C7 -96.0(9) . .
Cl3 Ir1 N2 C7 44(15) . .
O1 C6 N3 C4 -7.6(15) . .
C7 C6 N3 C4 171.2(11) . .
O1 C6 N3 Ir1 178.9(9) . .
C7 C6 N3 Ir1 -2.3(15) . .
C5 C4 N3 C6 13.9(13) . .
C3 C4 N3 C6 -109.7(11) . .
C5 C4 N3 Ir1 -175.5(10) . .
C3 C4 N3 Ir1 61.0(14) . .
N2 Ir1 N3 C6 3.0(8) . .
N1 Ir1 N3 C6 8.4(15) . .
Cl2 Ir1 N3 C6 -87.0(8) . .
Cl1 Ir1 N3 C6 92.3(8) . .
Cl3 Ir1 N3 C6 -176.2(8) . .
N2 Ir1 N3 C4 -167.4(11) . .
N1 Ir1 N3 C4 -162(1) . .
Cl2 Ir1 N3 C4 102.6(10) . .
Cl1 Ir1 N3 C4 -78(1) . .
Cl3 Ir1 N3 C4 13.4(11) . .
N3 C6 O1 C5 -2.8(16) . .
C7 C6 O1 C5 178.4(12) . .
C4 C5 O1 C6 11.5(14) . .
N1 C12 O2 C13 -7.9(14) . .
C11 C12 O2 C13 171(1) . .
C14 C13 O2 C12 11.6(14) . .
C19 C18 O3 Tl1 -43(2) . .
C20 C18 O3 Tl1 132.9(15) . .
C18 O3 Tl1 Cl3 60.0(18) . 2_546
