#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:49:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179709 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/12/7001297.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_7001297
loop_
_publ_author_name
'Raynal, Matthieu'
'Cazin, Catherine S. J.'
'Vallée, Christophe'
'Olivier-Bourbigou, Hélène'
'Braunstein, Pierre'
_publ_section_title
;
 A new stable CNHC⁁CH⁁CNHCN-heterocyclic dicarbene
 ligand: its mono- and dinuclear Ir(i) and Ir(i)--Rh(i) complexes
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3824
_journal_page_last               3832
_journal_paper_doi               10.1039/b902733e
_journal_year                    2009
_chemical_formula_moiety         'C34 H46 Cl2 Ir2 N4'
_chemical_formula_sum            'C34 H46 Cl2 Ir2 N4'
_chemical_formula_weight         966.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.543(5)
_cell_angle_beta                 98.061(4)
_cell_angle_gamma                101.036(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5520(8)
_cell_length_b                   11.0660(8)
_cell_length_c                   15.0870(12)
_cell_measurement_reflns_used    19564
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     1664.7(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19970
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.40
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.176
_exptl_absorpt_correction_T_max  0.482
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.502
_refine_diff_density_min         -2.406
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         8774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0445
_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)+(0.0437P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                6327
_reflns_number_total             8774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902733e.txt
_cod_data_source_block           import_MRP0212
_cod_database_code               7001297
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4900(6) -0.3453(6) 0.3506(4) 0.0263(13) Uani 1 1 d . . .
C2 C 0.6694(6) -0.4244(7) 0.3401(5) 0.0399(17) Uani 1 1 d . . .
H2 H 0.7273 -0.4704 0.3166 0.048 Uiso 1 1 calc R . .
C3 C 0.6890(7) -0.3491(7) 0.4230(5) 0.0426(18) Uani 1 1 d . . .
H3 H 0.7637 -0.3320 0.4683 0.051 Uiso 1 1 calc R . .
C4 C 0.5611(8) -0.2118(7) 0.5109(5) 0.0472(19) Uani 1 1 d . . .
H4A H 0.4853 -0.1779 0.4942 0.057 Uiso 1 1 calc R . .
H4B H 0.6375 -0.1417 0.5297 0.057 Uiso 1 1 calc R . .
C5 C 0.5424(8) -0.2711(9) 0.5916(5) 0.063(2) Uani 1 1 d . . .
H5A H 0.5350 -0.2077 0.6431 0.095 Uiso 1 1 calc R . .
H5B H 0.6164 -0.3060 0.6081 0.095 Uiso 1 1 calc R . .
H5C H 0.4637 -0.3372 0.5749 0.095 Uiso 1 1 calc R . .
C6 C 0.4953(6) -0.4874(6) 0.1977(4) 0.0319(14) Uani 1 1 d . . .
H6A H 0.4021 -0.4898 0.1845 0.038 Uiso 1 1 calc R . .
H6B H 0.5059 -0.5740 0.1871 0.038 Uiso 1 1 calc R . .
C7 C 0.5638(6) -0.4209(6) 0.1340(4) 0.0317(14) Uani 1 1 d . . .
C8 C 0.6517(5) -0.4779(6) 0.0861(4) 0.0261(13) Uani 1 1 d . . .
H8 H 0.6699 -0.5537 0.0960 0.031 Uiso 1 1 calc R . .
C9 C 0.7110(6) -0.4183(6) 0.0238(4) 0.0312(14) Uani 1 1 d . . .
H9 H 0.7680 -0.4553 -0.0085 0.037 Uiso 1 1 calc R . .
C10 C 0.6852(6) -0.3047(6) 0.0100(4) 0.0283(13) Uani 1 1 d . . .
H10 H 0.7242 -0.2667 -0.0321 0.034 Uiso 1 1 calc R . .
C11 C 0.6017(5) -0.2468(5) 0.0585(4) 0.0242(12) Uani 1 1 d . . .
C12 C 0.5416(6) -0.3083(6) 0.1198(4) 0.0273(13) Uani 1 1 d . . .
H12 H 0.4845 -0.2709 0.1519 0.033 Uiso 1 1 calc R . .
C13 C 0.5645(6) -0.1270(6) 0.0444(4) 0.0281(13) Uani 1 1 d . . .
H13A H 0.4788 -0.1483 0.0048 0.034 Uiso 1 1 calc R . .
H13B H 0.5574 -0.0770 0.1034 0.034 Uiso 1 1 calc R . .
C14 C 0.7601(6) 0.0421(5) 0.0518(4) 0.0246(12) Uani 1 1 d . . .
C15 C 0.6485(6) -0.0611(6) -0.0907(4) 0.0305(14) Uani 1 1 d . . .
H15 H 0.5850 -0.1173 -0.1374 0.037 Uiso 1 1 calc R . .
C16 C 0.7512(6) 0.0276(6) -0.1007(4) 0.0326(14) Uani 1 1 d . . .
H16 H 0.7715 0.0444 -0.1557 0.039 Uiso 1 1 calc R . .
C17 C 0.9284(6) 0.1984(6) 0.0045(5) 0.0393(17) Uani 1 1 d . . .
H17A H 0.9857 0.1841 -0.0396 0.047 Uiso 1 1 calc R . .
H17B H 0.9792 0.2102 0.0656 0.047 Uiso 1 1 calc R . .
C18 C 0.8802(7) 0.3156(6) -0.0022(5) 0.0456(19) Uani 1 1 d . . .
H18A H 0.9540 0.3858 0.0076 0.068 Uiso 1 1 calc R . .
H18B H 0.8274 0.3326 0.0437 0.068 Uiso 1 1 calc R . .
H18C H 0.8284 0.3035 -0.0623 0.068 Uiso 1 1 calc R . .
C19 C 0.1351(7) -0.2387(8) 0.3556(5) 0.051(2) Uani 1 1 d . . .
H19 H 0.1882 -0.1573 0.3739 0.061 Uiso 1 1 calc R . .
C20 C 0.1120(6) -0.2987(7) 0.2618(5) 0.0384(16) Uani 1 1 d . . .
H20 H 0.1532 -0.2571 0.2222 0.046 Uiso 1 1 calc R . .
C21 C 0.0239(7) -0.4268(7) 0.2231(5) 0.0477(19) Uani 1 1 d . . .
H21A H -0.0151 -0.4322 0.1598 0.057 Uiso 1 1 calc R . .
H21B H -0.0468 -0.4369 0.2576 0.057 Uiso 1 1 calc R . .
C22 C 0.0941(8) -0.5355(8) 0.2253(6) 0.059(2) Uani 1 1 d . . .
H22A H 0.1168 -0.5631 0.1656 0.071 Uiso 1 1 calc R . .
H22B H 0.0349 -0.6065 0.2373 0.071 Uiso 1 1 calc R . .
C23 C 0.2216(7) -0.4957(8) 0.3007(5) 0.048(2) Uani 1 1 d . . .
H23 H 0.2997 -0.5049 0.2812 0.057 Uiso 1 1 calc R . .
C24 C 0.2291(8) -0.4481(7) 0.3937(5) 0.050(2) Uani 1 1 d . . .
H24 H 0.3089 -0.4348 0.4334 0.060 Uiso 1 1 calc R . .
C25 C 0.1105(10) -0.4164(8) 0.4337(7) 0.075(3) Uani 1 1 d . . .
H25A H 0.0334 -0.4822 0.4026 0.090 Uiso 1 1 calc R . .
H25B H 0.1247 -0.4189 0.4982 0.090 Uiso 1 1 calc R . .
C26 C 0.0826(8) -0.2938(10) 0.4267(5) 0.071(3) Uani 1 1 d . . .
H26A H -0.0119 -0.3033 0.4153 0.085 Uiso 1 1 calc R . .
H26B H 0.1175 -0.2344 0.4857 0.085 Uiso 1 1 calc R . .
C27 C 0.8839(6) -0.0582(6) 0.2076(5) 0.0377(16) Uani 1 1 d . . .
H27 H 0.8223 -0.1052 0.1561 0.045 Uiso 1 1 calc R . .
C28 C 0.9832(6) 0.0398(6) 0.1975(4) 0.0325(14) Uani 1 1 d . . .
H28 H 0.9838 0.0558 0.1393 0.039 Uiso 1 1 calc R . .
C29 C 1.0889(7) 0.1203(7) 0.2762(5) 0.0418(17) Uani 1 1 d . . .
H29A H 1.1456 0.0678 0.2963 0.050 Uiso 1 1 calc R . .
H29B H 1.1420 0.1856 0.2540 0.050 Uiso 1 1 calc R . .
C30 C 1.0380(7) 0.1820(8) 0.3569(5) 0.0428(17) Uani 1 1 d . . .
H30A H 1.0956 0.2646 0.3843 0.051 Uiso 1 1 calc R . .
H30B H 1.0415 0.1316 0.4026 0.051 Uiso 1 1 calc R . .
C31 C 0.8985(6) 0.1983(6) 0.3339(4) 0.0322(14) Uani 1 1 d . . .
H31 H 0.8869 0.2734 0.3187 0.039 Uiso 1 1 calc R . .
C32 C 0.7873(7) 0.1084(6) 0.3340(4) 0.0383(16) Uani 1 1 d . . .
H32 H 0.7068 0.1304 0.3226 0.046 Uiso 1 1 calc R . .
C33 C 0.7848(8) -0.0216(8) 0.3510(6) 0.054(2) Uani 1 1 d . . .
H33A H 0.6956 -0.0722 0.3319 0.065 Uiso 1 1 calc R . .
H33B H 0.8107 -0.0140 0.4165 0.065 Uiso 1 1 calc R . .
C34 C 0.8743(7) -0.0896(7) 0.3005(5) 0.048(2) Uani 1 1 d . . .
H34A H 0.8419 -0.1802 0.2912 0.058 Uiso 1 1 calc R . .
H34B H 0.9615 -0.0668 0.3383 0.058 Uiso 1 1 calc R . .
N1 N 0.5493(5) -0.4221(5) 0.2957(3) 0.0284(11) Uani 1 1 d . . .
N2 N 0.5783(5) -0.2999(5) 0.4305(4) 0.0349(13) Uani 1 1 d . . .
N3 N 0.6580(5) -0.0503(4) 0.0037(3) 0.0240(10) Uani 1 1 d . . .
N4 N 0.8188(5) 0.0870(5) -0.0136(3) 0.0288(11) Uani 1 1 d . . .
Cl1 Cl 0.40231(18) -0.10830(17) 0.30249(13) 0.0448(4) Uani 1 1 d . . .
Cl2 Cl 0.67531(15) 0.25137(15) 0.18647(11) 0.0343(4) Uani 1 1 d . . .
Ir1 Ir 0.30831(2) -0.30849(2) 0.325679(16) 0.02841(8) Uani 1 1 d . . .
Ir2 Ir 0.80860(2) 0.10326(2) 0.192009(15) 0.02551(8) 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 0.0033 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'
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'
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 C1 N1 104.4(5) . . ?
N2 C1 Ir1 125.8(5) . . ?
N1 C1 Ir1 129.8(4) . . ?
C3 C2 N1 107.2(6) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 108.0(6) . . ?
C2 C3 H3 126.0 . . ?
N2 C3 H3 126.0 . . ?
N2 C4 C5 113.4(6) . . ?
N2 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
N2 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 111.2(5) . . ?
N1 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C12 C7 C8 119.2(5) . . ?
C12 C7 C6 121.6(6) . . ?
C8 C7 C6 119.2(6) . . ?
C9 C8 C7 119.0(6) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 C9 C8 120.5(6) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 118.2(5) . . ?
C10 C11 C13 123.8(5) . . ?
C12 C11 C13 117.8(5) . . ?
C7 C12 C11 122.3(6) . . ?
C7 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
N3 C13 C11 113.6(5) . . ?
N3 C13 H13A 108.8 . . ?
C11 C13 H13A 108.8 . . ?
N3 C13 H13B 108.8 . . ?
C11 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N3 C14 N4 104.3(5) . . ?
N3 C14 Ir2 126.7(4) . . ?
N4 C14 Ir2 129.0(4) . . ?
C16 C15 N3 106.0(5) . . ?
C16 C15 H15 127.0 . . ?
N3 C15 H15 127.0 . . ?
C15 C16 N4 106.4(5) . . ?
C15 C16 H16 126.8 . . ?
N4 C16 H16 126.8 . . ?
N4 C17 C18 111.5(5) . . ?
N4 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N4 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
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 . . ?
C20 C19 C26 125.2(8) . . ?
C20 C19 Ir1 71.6(4) . . ?
C26 C19 Ir1 110.0(5) . . ?
C20 C19 H19 117.4 . . ?
C26 C19 H19 117.4 . . ?
Ir1 C19 H19 88.3 . . ?
C19 C20 C21 122.6(6) . . ?
C19 C20 Ir1 71.0(4) . . ?
C21 C20 Ir1 112.3(5) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
Ir1 C20 H20 86.8 . . ?
C20 C21 C22 113.6(6) . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 C23 112.1(7) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 126.1(6) . . ?
C24 C23 Ir1 74.2(5) . . ?
C22 C23 Ir1 113.0(5) . . ?
C24 C23 H23 117.0 . . ?
C22 C23 H23 117.0 . . ?
Ir1 C23 H23 82.5 . . ?
C23 C24 C25 122.3(8) . . ?
C23 C24 Ir1 67.0(4) . . ?
C25 C24 Ir1 111.1(5) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
Ir1 C24 H24 91.7 . . ?
C26 C25 C24 115.8(6) . . ?
C26 C25 H25A 108.3 . . ?
C24 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
C24 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C19 C26 C25 116.0(7) . . ?
C19 C26 H26A 108.3 . . ?
C25 C26 H26A 108.3 . . ?
C19 C26 H26B 108.3 . . ?
C25 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C28 C27 C34 121.9(6) . . ?
C28 C27 Ir2 69.1(3) . . ?
C34 C27 Ir2 112.7(5) . . ?
C28 C27 H27 119.1 . . ?
C34 C27 H27 119.1 . . ?
Ir2 C27 H27 88.3 . . ?
C27 C28 C29 123.3(6) . . ?
C27 C28 Ir2 72.1(4) . . ?
C29 C28 Ir2 112.3(5) . . ?
C27 C28 H28 118.4 . . ?
C29 C28 H28 118.4 . . ?
Ir2 C28 H28 85.7 . . ?
C30 C29 C28 114.2(6) . . ?
C30 C29 H29A 108.7 . . ?
C28 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 114.2(6) . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
C31 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C30 124.2(6) . . ?
C32 C31 Ir2 71.4(4) . . ?
C30 C31 Ir2 111.4(4) . . ?
C32 C31 H31 117.9 . . ?
C30 C31 H31 117.9 . . ?
Ir2 C31 H31 87.2 . . ?
C31 C32 C33 126.0(6) . . ?
C31 C32 Ir2 71.4(3) . . ?
C33 C32 Ir2 108.5(5) . . ?
C31 C32 H32 117.0 . . ?
C33 C32 H32 117.0 . . ?
Ir2 C32 H32 90.1 . . ?
C32 C33 C34 113.3(5) . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 C27 112.8(5) . . ?
C33 C34 H34A 109.0 . . ?
C27 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
C27 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C2 N1 C1 111.1(5) . . ?
C2 N1 C6 123.6(5) . . ?
C1 N1 C6 125.1(5) . . ?
C1 N2 C3 109.4(6) . . ?
C1 N2 C4 125.4(6) . . ?
C3 N2 C4 125.2(6) . . ?
C14 N3 C15 111.6(4) . . ?
C14 N3 C13 124.6(5) . . ?
C15 N3 C13 123.8(5) . . ?
C14 N4 C16 111.7(5) . . ?
C14 N4 C17 125.2(5) . . ?
C16 N4 C17 122.4(5) . . ?
C23 Ir1 C1 91.2(3) . . ?
C23 Ir1 C24 38.7(3) . . ?
C1 Ir1 C24 91.5(3) . . ?
C23 Ir1 C19 96.2(3) . . ?
C1 Ir1 C19 158.0(3) . . ?
C24 Ir1 C19 81.6(3) . . ?
C23 Ir1 C20 82.2(3) . . ?
C1 Ir1 C20 164.6(3) . . ?
C24 Ir1 C20 91.9(3) . . ?
C19 Ir1 C20 37.4(3) . . ?
C23 Ir1 Cl1 161.44(18) . . ?
C1 Ir1 Cl1 90.26(16) . . ?
C24 Ir1 Cl1 159.7(2) . . ?
C19 Ir1 Cl1 89.2(2) . . ?
C20 Ir1 Cl1 91.70(19) . . ?
C14 Ir2 C28 92.8(2) . . ?
C14 Ir2 C27 93.2(2) . . ?
C28 Ir2 C27 38.9(2) . . ?
C14 Ir2 C32 156.4(2) . . ?
C28 Ir2 C32 97.3(3) . . ?
C27 Ir2 C32 81.7(3) . . ?
C14 Ir2 C31 166.5(2) . . ?
C28 Ir2 C31 81.6(2) . . ?
C27 Ir2 C31 90.1(3) . . ?
C32 Ir2 C31 37.1(2) . . ?
C14 Ir2 Cl2 89.70(17) . . ?
C28 Ir2 Cl2 156.21(19) . . ?
C27 Ir2 Cl2 164.49(17) . . ?
C32 Ir2 Cl2 89.62(19) . . ?
C31 Ir2 Cl2 90.62(18) . . ?
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 N2 1.355(8) . ?
C1 N1 1.367(8) . ?
C1 Ir1 2.035(6) . ?
C2 C3 1.322(10) . ?
C2 N1 1.355(8) . ?
C2 H2 0.9300 . ?
C3 N2 1.388(9) . ?
C3 H3 0.9300 . ?
C4 N2 1.453(9) . ?
C4 C5 1.513(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 N1 1.487(8) . ?
C6 C7 1.505(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C12 1.363(9) . ?
C7 C8 1.417(9) . ?
C8 C9 1.402(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.405(7) . ?
C11 C13 1.499(8) . ?
C12 H12 0.9300 . ?
C13 N3 1.459(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N3 1.340(7) . ?
C14 N4 1.362(7) . ?
C14 Ir2 2.045(6) . ?
C15 C16 1.363(8) . ?
C15 N3 1.392(7) . ?
C15 H15 0.9300 . ?
C16 N4 1.370(8) . ?
C16 H16 0.9300 . ?
C17 N4 1.471(7) . ?
C17 C18 1.496(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.403(10) . ?
C19 C26 1.459(10) . ?
C19 Ir1 2.184(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.492(9) . ?
C20 Ir1 2.191(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.533(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.562(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.381(10) . ?
C23 Ir1 2.034(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.532(11) . ?
C24 Ir1 2.126(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.463(13) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.405(8) . ?
C27 C34 1.521(9) . ?
C27 Ir2 2.130(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.506(9) . ?
C28 Ir2 2.091(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.493(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.518(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.386(8) . ?
C31 Ir2 2.176(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.507(10) . ?
C32 Ir2 2.176(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.511(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
Cl1 Ir1 2.3622(16) . ?
Cl2 Ir2 2.3613(16) . ?
