#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:00:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180164 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106050.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_7106050
loop_
_publ_author_name
'Etienne Baranoff'
'Enrico Orselli'
'Lionel Allouche'
'Davide Di Censo'
'Rosario Scopelliti'
'Michael Gratzel'
'Md. Khaja Nazeeruddin'
_publ_section_title
;
 A bright tetranuclear iridium(III) complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              2799
_journal_paper_doi               10.1039/c0cc05029f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C92 H64 Ir4 N12, 9(C2 H3 N)'
_chemical_formula_sum            'C110 H91 Ir4 N21'
_chemical_formula_weight         2475.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 114.479(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.007(6)
_cell_length_b                   21.431(3)
_cell_length_c                   24.366(5)
_cell_measurement_reflns_used    183
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.296
_cell_measurement_theta_min      3.076
_cell_volume                     9984(4)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50504
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    5.374
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker AXS, 2008'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4824
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.21
_refine_diff_density_max         6.677
_refine_diff_density_min         -4.861
_refine_diff_density_rms         0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8390
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0980
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1651P)²+565.2542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2388
_refine_ls_wR_factor_ref         0.2877
_reflns_number_gt                5876
_reflns_number_total             8390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC05029F.TXT
_cod_data_source_block           eb91
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7106050
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.33935(4) 0.37124(3) 0.14041(3) 0.0298(3) Uani 1 1 d . . .
Ir2 Ir 0.43470(4) 0.26454(4) 0.35245(3) 0.0345(3) Uani 1 1 d . . .
N1 N 0.2603(8) 0.3075(7) 0.1120(6) 0.036(4) Uani 1 1 d . . .
N2 N 0.4063(7) 0.4462(7) 0.1602(6) 0.029(3) Uani 1 1 d . . .
N3 N 0.3989(10) 0.3277(9) 0.2791(7) 0.052(5) Uani 1 1 d . . .
N4 N 0.4313(8) 0.1874(8) 0.3012(7) 0.039(4) Uani 1 1 d . . .
N5 N 0.4332(8) 0.3340(8) 0.4097(6) 0.038(4) Uani 1 1 d . . .
N6 N 0.5375(9) 0.2842(9) 0.3633(7) 0.043(4) Uani 1 1 d . . .
C1 C 0.2418(11) 0.2717(9) 0.1482(9) 0.040(5) Uani 1 1 d . . .
H1 H 0.2697 0.2740 0.1903 0.048 Uiso 1 1 calc R . .
C2 C 0.1838(11) 0.2309(9) 0.1280(9) 0.044(5) Uani 1 1 d . . .
H2 H 0.1729 0.2055 0.1548 0.053 Uiso 1 1 calc R . .
C3 C 0.1433(10) 0.2307(10) 0.0651(10) 0.044(5) Uani 1 1 d . . .
H3 H 0.1021 0.2060 0.0488 0.053 Uiso 1 1 calc R . .
C4 C 0.1628(11) 0.2666(9) 0.0259(9) 0.043(5) Uani 1 1 d . . .
H4 H 0.1365 0.2645 -0.0165 0.051 Uiso 1 1 calc R . .
C5 C 0.2209(9) 0.3050(9) 0.0502(8) 0.033(4) Uani 1 1 d . . .
C6 C 0.2459(9) 0.3454(9) 0.0152(8) 0.032(4) Uani 1 1 d . . .
C7 C 0.2171(10) 0.3496(11) -0.0482(8) 0.043(5) Uani 1 1 d . . .
H7 H 0.1767 0.3254 -0.0707 0.051 Uiso 1 1 calc R . .
C8 C 0.2439(12) 0.3863(11) -0.0787(10) 0.052(6) Uani 1 1 d . . .
H8 H 0.2245 0.3862 -0.1215 0.062 Uiso 1 1 calc R . .
C9 C 0.3023(11) 0.4251(11) -0.0444(8) 0.047(5) Uani 1 1 d . . .
H9 H 0.3217 0.4520 -0.0645 0.056 Uiso 1 1 calc R . .
C10 C 0.3305(10) 0.4234(10) 0.0179(8) 0.037(4) Uani 1 1 d . . .
H10 H 0.3687 0.4498 0.0404 0.044 Uiso 1 1 calc R . .
C11 C 0.3035(10) 0.3833(9) 0.0485(8) 0.036(4) Uani 1 1 d . . .
C12 C 0.2752(10) 0.4425(8) 0.1407(8) 0.033(4) Uani 1 1 d . . .
C13 C 0.2037(10) 0.4385(10) 0.1300(8) 0.041(5) Uani 1 1 d . . .
H13 H 0.1817 0.3988 0.1250 0.049 Uiso 1 1 calc R . .
C14 C 0.1656(11) 0.4923(9) 0.1270(8) 0.040(5) Uani 1 1 d . . .
H14 H 0.1175 0.4888 0.1192 0.048 Uiso 1 1 calc R . .
C15 C 0.1953(12) 0.5500(10) 0.1350(9) 0.044(5) Uani 1 1 d . . .
H15 H 0.1688 0.5861 0.1347 0.053 Uiso 1 1 calc R . .
C16 C 0.2649(12) 0.5554(13) 0.1437(10) 0.058(6) Uani 1 1 d . . .
H16 H 0.2860 0.5954 0.1482 0.070 Uiso 1 1 calc R . .
C17 C 0.3035(12) 0.5015(9) 0.1456(8) 0.041(5) Uani 1 1 d . . .
C18 C 0.3784(11) 0.5035(11) 0.1568(9) 0.047(5) Uani 1 1 d . . .
C19 C 0.4173(14) 0.5565(11) 0.1633(15) 0.073(8) Uani 1 1 d . . .
H19 H 0.3966 0.5966 0.1594 0.087 Uiso 1 1 calc R . .
C20 C 0.4871(12) 0.5501(11) 0.1758(16) 0.084(11) Uani 1 1 d . . .
H20 H 0.5140 0.5868 0.1797 0.101 Uiso 1 1 calc R . .
C21 C 0.5195(14) 0.4939(11) 0.1827(15) 0.074(8) Uani 1 1 d . . .
H21 H 0.5681 0.4903 0.1926 0.089 Uiso 1 1 calc R . .
C22 C 0.4773(12) 0.4424(11) 0.1743(9) 0.050(5) Uani 1 1 d . . .
H22 H 0.4978 0.4022 0.1783 0.060 Uiso 1 1 calc R . .
C23 C 0.3742(10) 0.3481(8) 0.2333(7) 0.029(4) Uani 1 1 d . . .
C24 C 0.4158(10) 0.1882(11) 0.2405(9) 0.043(5) Uani 1 1 d . . .
H24 H 0.4097 0.2276 0.2210 0.052 Uiso 1 1 calc R . .
C25 C 0.4088(10) 0.1363(10) 0.2069(9) 0.042(5) Uani 1 1 d . . .
H25 H 0.3981 0.1389 0.1651 0.051 Uiso 1 1 calc R . .
C26 C 0.4179(11) 0.0780(11) 0.2362(9) 0.047(5) Uani 1 1 d . . .
H26 H 0.4109 0.0400 0.2143 0.056 Uiso 1 1 calc R . .
C27 C 0.4374(11) 0.0778(11) 0.2978(9) 0.044(5) Uani 1 1 d . . .
H27 H 0.4448 0.0391 0.3186 0.053 Uiso 1 1 calc R . .
C28 C 0.4461(10) 0.1314(9) 0.3288(8) 0.038(5) Uani 1 1 d . . .
C29 C 0.4688(9) 0.1350(8) 0.3949(8) 0.031(4) Uani 1 1 d . . .
C30 C 0.4926(11) 0.0839(10) 0.4365(9) 0.048(5) Uani 1 1 d . . .
H30 H 0.4970 0.0434 0.4225 0.058 Uiso 1 1 calc R . .
C31 C 0.5096(11) 0.0940(10) 0.4983(10) 0.045(5) Uani 1 1 d . . .
H31 H 0.5243 0.0601 0.5258 0.054 Uiso 1 1 calc R . .
C32 C 0.5050(11) 0.1521(10) 0.5185(8) 0.043(5) Uani 1 1 d . . .
H32 H 0.5173 0.1580 0.5603 0.052 Uiso 1 1 calc R . .
C33 C 0.4827(11) 0.2038(11) 0.4796(8) 0.048(5) Uani 1 1 d . . .
H33 H 0.4793 0.2438 0.4950 0.058 Uiso 1 1 calc R . .
C34 C 0.4652(11) 0.1958(10) 0.4173(9) 0.045(5) Uani 1 1 d . . .
C35 C 0.3342(9) 0.2576(10) 0.3408(9) 0.039(5) Uani 1 1 d . . .
C36 C 0.2844(10) 0.2142(9) 0.3052(8) 0.036(4) Uani 1 1 d . . .
H36 H 0.2977 0.1833 0.2841 0.043 Uiso 1 1 calc R . .
C37 C 0.2138(11) 0.2151(12) 0.2997(10) 0.050(5) Uani 1 1 d . . .
H37 H 0.1802 0.1861 0.2745 0.060 Uiso 1 1 calc R . .
C38 C 0.1956(13) 0.2601(14) 0.3326(11) 0.066(8) Uani 1 1 d . . .
H38 H 0.1495 0.2613 0.3306 0.080 Uiso 1 1 calc R . .
C39 C 0.2458(12) 0.3031(10) 0.3684(10) 0.048(5) Uani 1 1 d . . .
H39 H 0.2338 0.3349 0.3896 0.058 Uiso 1 1 calc R . .
C40 C 0.3116(11) 0.2985(12) 0.3721(9) 0.050(6) Uani 1 1 d . . .
C41 C 0.3703(12) 0.3430(11) 0.4113(9) 0.050(5) Uani 1 1 d . . .
C42 C 0.3623(15) 0.3891(12) 0.4491(11) 0.062(7) Uani 1 1 d . . .
H42 H 0.3177 0.3979 0.4486 0.074 Uiso 1 1 calc R . .
C43 C 0.4230(15) 0.4221(12) 0.4882(12) 0.062(7) Uani 1 1 d . . .
H43 H 0.4194 0.4520 0.5155 0.074 Uiso 1 1 calc R . .
C44 C 0.4860(14) 0.4111(10) 0.4868(10) 0.055(6) Uani 1 1 d . . .
H44 H 0.5271 0.4314 0.5144 0.066 Uiso 1 1 calc R . .
C45 C 0.4891(12) 0.3684(10) 0.4428(10) 0.051(6) Uani 1 1 d . . .
H45 H 0.5310 0.3645 0.4371 0.061 Uiso 1 1 calc R . .
C46 C 0.5859(9) 0.3080(8) 0.3633(7) 0.023(3) Uani 1 1 d . . .
C47 C 0.1571(13) 0.4941(12) 0.4730(11) 0.062(6) Uani 1 1 d . . .
H47A H 0.1106 0.4823 0.4697 0.093 Uiso 1 1 calc R . .
H47B H 0.1614 0.5397 0.4744 0.093 Uiso 1 1 calc R . .
H47C H 0.1928 0.4763 0.5100 0.093 Uiso 1 1 calc R . .
C48 C 0.1664(13) 0.4718(10) 0.4239(10) 0.049(5) Uani 1 1 d . . .
N7 N 0.1740(14) 0.4515(11) 0.3821(11) 0.076(7) Uani 1 1 d . . .
C49 C 0.724(2) 0.485(2) 0.2045(14) 0.110(13) Uani 1 1 d . . .
H49A H 0.7548 0.4829 0.2476 0.165 Uiso 1 1 calc R . .
H49B H 0.7526 0.4826 0.1812 0.165 Uiso 1 1 calc R . .
H49C H 0.6915 0.4497 0.1936 0.165 Uiso 1 1 calc R . .
C50 C 0.6862(17) 0.5417(13) 0.1915(12) 0.064(7) Uani 1 1 d . . .
N8 N 0.6546(15) 0.5870(13) 0.1817(12) 0.082(7) Uani 1 1 d . . .
C51 C 0.1818(15) 0.6790(14) 0.0200(13) 0.073(8) Uani 1 1 d . . .
H51A H 0.1756 0.6815 0.0576 0.109 Uiso 1 1 calc R . .
H51B H 0.1537 0.6446 -0.0047 0.109 Uiso 1 1 calc R . .
H51C H 0.1667 0.7183 -0.0023 0.109 Uiso 1 1 calc R . .
C52 C 0.249(2) 0.669(2) 0.0324(13) 0.102(12) Uani 1 1 d . . .
N9 N 0.312(2) 0.6697(18) 0.0464(18) 0.130(12) Uani 1 1 d U . .
C53 C 0.404(3) -0.126(2) 0.263(3) 0.154(19) Uani 1 1 d U . .
H53A H 0.3623 -0.1302 0.2712 0.232 Uiso 1 1 calc R . .
H53B H 0.4194 -0.1676 0.2566 0.232 Uiso 1 1 calc R . .
H53C H 0.3923 -0.1009 0.2263 0.232 Uiso 1 1 calc R . .
C54 C 0.458(2) -0.0966(15) 0.3121(11) 0.091(11) Uani 1 1 d . . .
N10 N 0.4923(17) -0.0743(13) 0.3526(12) 0.102(9) Uani 1 1 d . . .
C55 C -0.008(4) 0.204(3) 0.115(3) 0.092(19) Uani 0.50 1 d PU A -1
H55A H -0.0448 0.1718 0.0968 0.138 Uiso 0.50 1 calc PR A -1
H55B H 0.0366 0.1869 0.1184 0.138 Uiso 0.50 1 calc PR A -1
H55C H -0.0204 0.2405 0.0885 0.138 Uiso 0.50 1 calc PR A -1
C56 C -0.004(3) 0.219(3) 0.169(3) 0.080(17) Uani 0.50 1 d PU A -1
N11 N 0.000(4) 0.233(3) 0.220(3) 0.11(2) Uani 0.50 1 d PU A -1
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'
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
C12 Ir1 N1 93.3(7) . . ?
C12 Ir1 N2 78.6(7) . . ?
N1 Ir1 N2 170.2(6) . . ?
C12 Ir1 C11 88.0(7) . . ?
N1 Ir1 C11 80.5(7) . . ?
N2 Ir1 C11 93.6(7) . . ?
C12 Ir1 C46 171.4(7) . 2_655 ?
N1 Ir1 C46 94.1(6) . 2_655 ?
N2 Ir1 C46 93.7(6) . 2_655 ?
C11 Ir1 C46 88.7(7) . 2_655 ?
C12 Ir1 C23 96.2(7) . . ?
N1 Ir1 C23 94.5(7) . . ?
N2 Ir1 C23 91.9(6) . . ?
C11 Ir1 C23 173.6(7) . . ?
C46 Ir1 C23 87.7(6) 2_655 . ?
C35 Ir2 N5 80.7(8) . . ?
C35 Ir2 N4 94.8(8) . . ?
N5 Ir2 N4 172.5(6) . . ?
C35 Ir2 C34 91.7(8) . . ?
N5 Ir2 C34 94.8(7) . . ?
N4 Ir2 C34 79.2(7) . . ?
C35 Ir2 N6 172.7(8) . . ?
N5 Ir2 N6 94.2(7) . . ?
N4 Ir2 N6 90.8(7) . . ?
C34 Ir2 N6 94.1(8) . . ?
C35 Ir2 N3 86.8(7) . . ?
N5 Ir2 N3 90.6(7) . . ?
N4 Ir2 N3 95.2(7) . . ?
C34 Ir2 N3 174.0(8) . . ?
N6 Ir2 N3 88.0(7) . . ?
C1 N1 C5 119.2(15) . . ?
C1 N1 Ir1 125.2(12) . . ?
C5 N1 Ir1 115.5(12) . . ?
C18 N2 C22 117.7(16) . . ?
C18 N2 Ir1 117.4(12) . . ?
C22 N2 Ir1 124.9(13) . . ?
C23 N3 Ir2 163.3(17) . . ?
C28 N4 C24 116.8(17) . . ?
C28 N4 Ir2 118.1(12) . . ?
C24 N4 Ir2 125.1(14) . . ?
C45 N5 C41 121.9(19) . . ?
C45 N5 Ir2 123.6(14) . . ?
C41 N5 Ir2 114.5(15) . . ?
C46 N6 Ir2 163.7(16) . . ?
N1 C1 C2 124.6(19) . . ?
N1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
C1 C2 C3 115.2(18) . . ?
C1 C2 H2 122.4 . . ?
C3 C2 H2 122.4 . . ?
C2 C3 C4 121.2(19) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.1(18) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 N1 120.7(17) . . ?
C4 C5 C6 124.8(16) . . ?
N1 C5 C6 114.5(15) . . ?
C11 C6 C7 118.2(17) . . ?
C11 C6 C5 116.1(15) . . ?
C7 C6 C5 125.7(17) . . ?
C8 C7 C6 123.4(19) . . ?
C8 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C7 C8 C9 117.9(19) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C10 C9 C8 120(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.1(19) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C6 119.3(16) . . ?
C10 C11 Ir1 127.4(14) . . ?
C6 C11 Ir1 113.2(13) . . ?
C17 C12 C13 117.1(17) . . ?
C17 C12 Ir1 115.2(14) . . ?
C13 C12 Ir1 127.3(14) . . ?
C14 C13 C12 120.2(19) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 122(2) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 119(2) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 120(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 122(2) . . ?
C12 C17 C18 115.3(17) . . ?
C16 C17 C18 122(2) . . ?
N2 C18 C19 122(2) . . ?
N2 C18 C17 112.7(17) . . ?
C19 C18 C17 126(2) . . ?
C18 C19 C20 118(2) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C21 C20 C19 123(2) . . ?
C21 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C20 C21 C22 116(2) . . ?
C20 C21 H21 122.1 . . ?
C22 C21 H21 122.1 . . ?
C21 C22 N2 123(2) . . ?
C21 C22 H22 118.3 . . ?
N2 C22 H22 118.3 . . ?
N3 C23 Ir1 167.2(17) . . ?
C25 C24 N4 124(2) . . ?
C25 C24 H24 118.1 . . ?
N4 C24 H24 118.1 . . ?
C24 C25 C26 117.7(19) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
C27 C26 C25 118(2) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C28 C27 C26 121(2) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 N4 122.0(17) . . ?
C27 C28 C29 124.3(18) . . ?
N4 C28 C29 113.6(16) . . ?
C34 C29 C30 119.1(18) . . ?
C34 C29 C28 114.9(16) . . ?
C30 C29 C28 126.1(17) . . ?
C31 C30 C29 119.7(19) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 120.2(19) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 122.1(18) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C34 120(2) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C29 119.3(19) . . ?
C33 C34 Ir2 126.6(17) . . ?
C29 C34 Ir2 114.1(14) . . ?
C40 C35 C36 115.3(17) . . ?
C40 C35 Ir2 117.3(16) . . ?
C36 C35 Ir2 127.4(16) . . ?
C35 C36 C37 122(2) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 118(2) . . ?
C38 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
C39 C38 C37 120(2) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 119(2) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C39 C40 C35 126(2) . . ?
C39 C40 C41 122(2) . . ?
C35 C40 C41 111.7(18) . . ?
N5 C41 C42 120(2) . . ?
N5 C41 C40 116(2) . . ?
C42 C41 C40 124(2) . . ?
C41 C42 C43 118(2) . . ?
C41 C42 H42 121.0 . . ?
C43 C42 H42 121.0 . . ?
C44 C43 C42 121(2) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 118(2) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
N5 C45 C44 120(2) . . ?
N5 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
N6 C46 Ir1 166.2(16) . 2_655 ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N7 C48 C47 179(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 . . ?
N8 C50 C49 178(3) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N9 C52 C51 170(5) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N10 C54 C53 170(5) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N11 C56 C55 179(9) . . ?
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 C12 2.037(16) . ?
Ir1 N1 2.038(14) . ?
Ir1 N2 2.056(13) . ?
Ir1 C11 2.062(18) . ?
Ir1 C46 2.103(17) 2_655 ?
Ir1 C23 2.128(16) . ?
Ir2 C35 2.015(17) . ?
Ir2 N5 2.049(16) . ?
Ir2 N4 2.056(16) . ?
Ir2 C34 2.06(2) . ?
Ir2 N6 2.106(18) . ?
Ir2 N3 2.116(17) . ?
N1 C1 1.34(2) . ?
N1 C5 1.39(2) . ?
N2 C18 1.35(3) . ?
N2 C22 1.39(3) . ?
N3 C23 1.11(2) . ?
N4 C28 1.35(2) . ?
N4 C24 1.38(2) . ?
N5 C45 1.34(3) . ?
N5 C41 1.35(3) . ?
N6 C46 1.14(2) . ?
C1 C2 1.41(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.41(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.41(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.38(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.46(3) . ?
C6 C11 1.40(3) . ?
C6 C7 1.41(2) . ?
C7 C8 1.36(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.43(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.38(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.40(3) . ?
C10 H10 0.9500 . ?
C12 C17 1.38(3) . ?
C12 C13 1.42(3) . ?
C13 C14 1.39(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.36(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.39(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.40(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.48(3) . ?
C18 C19 1.37(3) . ?
C19 C20 1.38(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.36(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.38(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.35(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.41(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.38(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.35(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.48(2) . ?
C29 C34 1.43(3) . ?
C29 C30 1.43(3) . ?
C30 C31 1.41(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.36(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.41(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.42(3) . ?
C33 H33 0.9500 . ?
C35 C40 1.37(3) . ?
C35 C36 1.40(3) . ?
C36 C37 1.43(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.40(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.40(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.35(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.54(3) . ?
C41 C42 1.41(3) . ?
C42 C43 1.42(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.36(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.43(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 Ir1 2.103(17) 2_655 ?
C47 C48 1.38(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 N7 1.18(3) . ?
C49 C50 1.42(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 N8 1.14(3) . ?
C51 C52 1.32(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 N9 1.24(5) . ?
C53 C54 1.42(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 N10 1.06(4) . ?
C55 C56 1.32(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 N11 1.26(8) . ?
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
C12 Ir1 N1 C1 -91.5(17) . . . . ?
C11 Ir1 N1 C1 -179.0(17) . . . . ?
C46 Ir1 N1 C1 93.0(16) 2_655 . . . ?
C23 Ir1 N1 C1 5.0(17) . . . . ?
C12 Ir1 N1 C5 84.2(14) . . . . ?
C11 Ir1 N1 C5 -3.2(14) . . . . ?
C46 Ir1 N1 C5 -91.3(14) 2_655 . . . ?
C23 Ir1 N1 C5 -179.3(14) . . . . ?
C12 Ir1 N2 C18 -7.8(14) . . . . ?
C11 Ir1 N2 C18 79.4(14) . . . . ?
C46 Ir1 N2 C18 168.3(14) 2_655 . . . ?
C23 Ir1 N2 C18 -103.8(14) . . . . ?
C12 Ir1 N2 C22 175.0(15) . . . . ?
C11 Ir1 N2 C22 -97.8(15) . . . . ?
C46 Ir1 N2 C22 -8.9(15) 2_655 . . . ?
C23 Ir1 N2 C22 79.0(15) . . . . ?
C35 Ir2 N3 C23 -73(6) . . . . ?
N5 Ir2 N3 C23 -154(6) . . . . ?
N4 Ir2 N3 C23 22(6) . . . . ?
N6 Ir2 N3 C23 112(6) . . . . ?
C35 Ir2 N4 C28 -88.5(15) . . . . ?
C34 Ir2 N4 C28 2.3(15) . . . . ?
N6 Ir2 N4 C28 96.3(15) . . . . ?
N3 Ir2 N4 C28 -175.7(15) . . . . ?
C35 Ir2 N4 C24 92.4(16) . . . . ?
C34 Ir2 N4 C24 -176.8(17) . . . . ?
N6 Ir2 N4 C24 -82.8(16) . . . . ?
N3 Ir2 N4 C24 5.2(16) . . . . ?
C35 Ir2 N5 C45 178.8(17) . . . . ?
C34 Ir2 N5 C45 87.9(16) . . . . ?
N6 Ir2 N5 C45 -6.5(16) . . . . ?
N3 Ir2 N5 C45 -94.6(16) . . . . ?
C35 Ir2 N5 C41 -1.7(13) . . . . ?
C34 Ir2 N5 C41 -92.7(14) . . . . ?
N6 Ir2 N5 C41 172.9(13) . . . . ?
N3 Ir2 N5 C41 84.9(13) . . . . ?
N5 Ir2 N6 C46 -63(5) . . . . ?
N4 Ir2 N6 C46 123(5) . . . . ?
C34 Ir2 N6 C46 -158(5) . . . . ?
N3 Ir2 N6 C46 28(5) . . . . ?
C5 N1 C1 C2 0(3) . . . . ?
Ir1 N1 C1 C2 175.3(15) . . . . ?
N1 C1 C2 C3 -2(3) . . . . ?
C1 C2 C3 C4 3(3) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
C3 C4 C5 N1 1(3) . . . . ?
C3 C4 C5 C6 -178.7(18) . . . . ?
C1 N1 C5 C4 0(3) . . . . ?
Ir1 N1 C5 C4 -175.5(15) . . . . ?
C1 N1 C5 C6 -179.5(17) . . . . ?
Ir1 N1 C5 C6 4(2) . . . . ?
C4 C5 C6 C11 176.7(19) . . . . ?
N1 C5 C6 C11 -3(2) . . . . ?
C4 C5 C6 C7 -3(3) . . . . ?
N1 C5 C6 C7 177.2(19) . . . . ?
C11 C6 C7 C8 3(3) . . . . ?
C5 C6 C7 C8 -178(2) . . . . ?
C6 C7 C8 C9 -3(3) . . . . ?
C7 C8 C9 C10 1(3) . . . . ?
C8 C9 C10 C11 1(3) . . . . ?
C9 C10 C11 C6 -2(3) . . . . ?
C9 C10 C11 Ir1 177.8(15) . . . . ?
C7 C6 C11 C10 0(3) . . . . ?
C5 C6 C11 C10 -179.9(17) . . . . ?
C7 C6 C11 Ir1 -179.9(15) . . . . ?
C5 C6 C11 Ir1 1(2) . . . . ?
C12 Ir1 C11 C10 88.3(17) . . . . ?
N1 Ir1 C11 C10 -178.1(18) . . . . ?
N2 Ir1 C11 C10 9.8(17) . . . . ?
C46 Ir1 C11 C10 -83.8(17) 2_655 . . . ?
C12 Ir1 C11 C6 -92.2(14) . . . . ?
N1 Ir1 C11 C6 1.4(13) . . . . ?
N2 Ir1 C11 C6 -170.7(14) . . . . ?
C46 Ir1 C11 C6 95.7(14) 2_655 . . . ?
N1 Ir1 C12 C17 -166.9(14) . . . . ?
N2 Ir1 C12 C17 7.6(13) . . . . ?
C11 Ir1 C12 C17 -86.5(15) . . . . ?
C23 Ir1 C12 C17 98.2(14) . . . . ?
N1 Ir1 C12 C13 5.8(16) . . . . ?
N2 Ir1 C12 C13 -179.7(17) . . . . ?
C11 Ir1 C12 C13 86.2(17) . . . . ?
C23 Ir1 C12 C13 -89.0(16) . . . . ?
C17 C12 C13 C14 -2(3) . . . . ?
Ir1 C12 C13 C14 -174.8(14) . . . . ?
C12 C13 C14 C15 -1(3) . . . . ?
C13 C14 C15 C16 3(3) . . . . ?
C14 C15 C16 C17 -2(3) . . . . ?
C13 C12 C17 C16 3(3) . . . . ?
Ir1 C12 C17 C16 177.0(15) . . . . ?
C13 C12 C17 C18 179.9(16) . . . . ?
Ir1 C12 C17 C18 -7(2) . . . . ?
C15 C16 C17 C12 -2(3) . . . . ?
C15 C16 C17 C18 -177.8(19) . . . . ?
C22 N2 C18 C19 4(3) . . . . ?
Ir1 N2 C18 C19 -173(2) . . . . ?
C22 N2 C18 C17 -176.1(16) . . . . ?
Ir1 N2 C18 C17 6(2) . . . . ?
C12 C17 C18 N2 0(2) . . . . ?
C16 C17 C18 N2 176.5(18) . . . . ?
C12 C17 C18 C19 -180(2) . . . . ?
C16 C17 C18 C19 -4(3) . . . . ?
N2 C18 C19 C20 -2(4) . . . . ?
C17 C18 C19 C20 178(3) . . . . ?
C18 C19 C20 C21 -1(5) . . . . ?
C19 C20 C21 C22 2(5) . . . . ?
C20 C21 C22 N2 -1(4) . . . . ?
C18 N2 C22 C21 -2(3) . . . . ?
Ir1 N2 C22 C21 175(2) . . . . ?
Ir2 N3 C23 Ir1 -49(13) . . . . ?
C12 Ir1 C23 N3 178(8) . . . . ?
N1 Ir1 C23 N3 84(8) . . . . ?
N2 Ir1 C23 N3 -103(8) . . . . ?
C46 Ir1 C23 N3 -10(8) 2_655 . . . ?
C28 N4 C24 C25 6(3) . . . . ?
Ir2 N4 C24 C25 -174.8(15) . . . . ?
N4 C24 C25 C26 0(3) . . . . ?
C24 C25 C26 C27 -4(3) . . . . ?
C25 C26 C27 C28 1(3) . . . . ?
C26 C27 C28 N4 5(3) . . . . ?
C26 C27 C28 C29 -178.2(19) . . . . ?
C24 N4 C28 C27 -9(3) . . . . ?
Ir2 N4 C28 C27 172.2(16) . . . . ?
C24 N4 C28 C29 174.4(16) . . . . ?
Ir2 N4 C28 C29 -5(2) . . . . ?
C27 C28 C29 C34 -172(2) . . . . ?
N4 C28 C29 C34 5(2) . . . . ?
C27 C28 C29 C30 8(3) . . . . ?
N4 C28 C29 C30 -175.2(19) . . . . ?
C34 C29 C30 C31 2(3) . . . . ?
C28 C29 C30 C31 -177.1(19) . . . . ?
C29 C30 C31 C32 -2(3) . . . . ?
C30 C31 C32 C33 1(3) . . . . ?
C31 C32 C33 C34 -1(3) . . . . ?
C32 C33 C34 C29 2(3) . . . . ?
C32 C33 C34 Ir2 -177.7(16) . . . . ?
C30 C29 C34 C33 -2(3) . . . . ?
C28 C29 C34 C33 177.1(18) . . . . ?
C30 C29 C34 Ir2 177.1(15) . . . . ?
C28 C29 C34 Ir2 -3(2) . . . . ?
C35 Ir2 C34 C33 -85(2) . . . . ?
N5 Ir2 C34 C33 -4(2) . . . . ?
N4 Ir2 C34 C33 -180(2) . . . . ?
N6 Ir2 C34 C33 90.1(19) . . . . ?
C35 Ir2 C34 C29 95.3(16) . . . . ?
N5 Ir2 C34 C29 176.2(15) . . . . ?
N4 Ir2 C34 C29 0.8(14) . . . . ?
N6 Ir2 C34 C29 -89.2(15) . . . . ?
N5 Ir2 C35 C40 0.9(15) . . . . ?
N4 Ir2 C35 C40 174.8(15) . . . . ?
C34 Ir2 C35 C40 95.5(16) . . . . ?
N3 Ir2 C35 C40 -90.2(16) . . . . ?
N5 Ir2 C35 C36 -177.2(18) . . . . ?
N4 Ir2 C35 C36 -3.3(17) . . . . ?
C34 Ir2 C35 C36 -82.6(18) . . . . ?
N3 Ir2 C35 C36 91.7(17) . . . . ?
C40 C35 C36 C37 3(3) . . . . ?
Ir2 C35 C36 C37 -178.6(14) . . . . ?
C35 C36 C37 C38 -2(3) . . . . ?
C36 C37 C38 C39 1(3) . . . . ?
C37 C38 C39 C40 -3(3) . . . . ?
C38 C39 C40 C35 5(3) . . . . ?
C38 C39 C40 C41 -178.8(19) . . . . ?
C36 C35 C40 C39 -5(3) . . . . ?
Ir2 C35 C40 C39 176.8(17) . . . . ?
C36 C35 C40 C41 178.3(16) . . . . ?
Ir2 C35 C40 C41 0(2) . . . . ?
C45 N5 C41 C42 -1(3) . . . . ?
Ir2 N5 C41 C42 179.6(16) . . . . ?
C45 N5 C41 C40 -178.3(18) . . . . ?
Ir2 N5 C41 C40 2(2) . . . . ?
C39 C40 C41 N5 -178.5(18) . . . . ?
C35 C40 C41 N5 -1(2) . . . . ?
C39 C40 C41 C42 4(3) . . . . ?
C35 C40 C41 C42 -179(2) . . . . ?
N5 C41 C42 C43 -4(3) . . . . ?
C40 C41 C42 C43 173(2) . . . . ?
C41 C42 C43 C44 3(4) . . . . ?
C42 C43 C44 C45 4(4) . . . . ?
C41 N5 C45 C44 8(3) . . . . ?
Ir2 N5 C45 C44 -172.9(15) . . . . ?
C43 C44 C45 N5 -9(3) . . . . ?
Ir2 N6 C46 Ir1 15(11) . . . 2_655 ?
