#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:04:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180167 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/63/7106341.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_7106341
loop_
_publ_author_name
'Wei Yang'
'Songlin Zhang'
'Yuqiang Ding'
'Li Shi'
'Qijun Song'
_publ_section_title
;
 A novel photoluminescent dinuclear phenylquinolyl Ir(II)-Ir(II) complex
 featuring a m: e1, e2 phenylquinolyl bridge and a head-on dinitrogen
 ligand
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              5310
_journal_page_last               5311
_journal_paper_doi               10.1039/c1cc11254f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C45 H29 Ir2 N5'
_chemical_formula_weight         1024.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.640(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.527(3)
_cell_length_b                   19.835(4)
_cell_length_c                   11.011(2)
_cell_measurement_reflns_used    6446
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.26
_cell_volume                     3507.7(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18413
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    7.621
_exptl_absorpt_correction_T_max  0.5807
_exptl_absorpt_correction_T_min  0.4151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.599
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    conf
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6243
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0299
_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)+(0.0276P)²+2.6876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                5234
_reflns_number_total             6243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11254f.txt
_cod_data_source_block           081120d1
_cod_original_cell_volume        3507.7(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7106341
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.266001(13) -0.061776(10) 0.371732(17) 0.02327(8) Uani 1 1 d . . .
Ir2 Ir 0.218943(14) 0.054414(10) 0.244137(19) 0.02817(8) Uani 1 1 d . . .
N1 N 0.3241(3) -0.1095(2) 0.2494(4) 0.0273(10) Uani 1 1 d . . .
N2 N 0.2366(3) 0.1606(2) 0.2712(5) 0.0410(12) Uani 1 1 d . . .
N3 N 0.2128(3) -0.0244(2) 0.5054(4) 0.0260(10) Uani 1 1 d . . .
N4 N 0.2848(4) 0.0432(3) 0.1225(6) 0.0620(17) Uani 1 1 d U . .
N5 N 0.3146(4) 0.0346(3) 0.0438(5) 0.0529(16) Uani 1 1 d U . .
C1 C 0.2071(3) -0.1506(2) 0.3542(4) 0.0244(11) Uani 1 1 d . . .
C2 C 0.1493(3) -0.1736(3) 0.4177(5) 0.0310(12) Uani 1 1 d . . .
H2 H 0.1348 -0.1459 0.4773 0.037 Uiso 1 1 calc R . .
C3 C 0.1128(4) -0.2360(3) 0.3952(5) 0.0375(14) Uani 1 1 d . . .
H3 H 0.0747 -0.2501 0.4399 0.045 Uiso 1 1 calc R . .
C4 C 0.1326(4) -0.2779(3) 0.3064(6) 0.0443(16) Uani 1 1 d . . .
H4 H 0.1089 -0.3205 0.2931 0.053 Uiso 1 1 calc R . .
C5 C 0.1874(4) -0.2567(3) 0.2374(5) 0.0415(15) Uani 1 1 d . . .
H5 H 0.1996 -0.2842 0.1757 0.050 Uiso 1 1 calc R . .
C6 C 0.2244(3) -0.1929(3) 0.2617(5) 0.0298(13) Uani 1 1 d . . .
C7 C 0.2892(4) -0.1681(3) 0.2032(5) 0.0308(13) Uani 1 1 d . . .
C8 C 0.3153(4) -0.2018(3) 0.1069(5) 0.0416(15) Uani 1 1 d . . .
H8 H 0.2873 -0.2401 0.0703 0.050 Uiso 1 1 calc R . .
C9 C 0.3812(4) -0.1780(3) 0.0680(5) 0.0449(16) Uani 1 1 d . . .
H9 H 0.3976 -0.1993 0.0024 0.054 Uiso 1 1 calc R . .
C10 C 0.4987(4) -0.0982(4) 0.0948(6) 0.0512(17) Uani 1 1 d . . .
H10 H 0.5176 -0.1189 0.0309 0.061 Uiso 1 1 calc R . .
C11 C 0.5419(5) -0.0463(4) 0.1573(7) 0.065(2) Uani 1 1 d . . .
H11 H 0.5898 -0.0309 0.1358 0.078 Uiso 1 1 calc R . .
C12 C 0.5145(4) -0.0159(4) 0.2544(6) 0.0537(18) Uani 1 1 d . . .
H12 H 0.5460 0.0186 0.2997 0.064 Uiso 1 1 calc R . .
C13 C 0.4429(4) -0.0353(3) 0.2846(5) 0.0408(15) Uani 1 1 d . . .
H13 H 0.4250 -0.0134 0.3483 0.049 Uiso 1 1 calc R . .
C14 C 0.3958(4) -0.0892(3) 0.2181(5) 0.0328(13) Uani 1 1 d . . .
C15 C 0.4253(4) -0.1218(3) 0.1247(5) 0.0371(14) Uani 1 1 d . . .
C16 C 0.1312(4) 0.0923(3) 0.0972(5) 0.0428(16) Uani 1 1 d . . .
C17 C 0.0771(4) 0.0566(4) 0.0062(6) 0.057(2) Uani 1 1 d . . .
H17 H 0.0762 0.0098 0.0113 0.069 Uiso 1 1 calc R . .
C18 C 0.0232(5) 0.0888(6) -0.0939(7) 0.080(3) Uani 1 1 d . . .
H18 H -0.0138 0.0634 -0.1532 0.096 Uiso 1 1 calc R . .
C19 C 0.0244(6) 0.1569(6) -0.1053(8) 0.089(3) Uani 1 1 d . . .
H19 H -0.0117 0.1782 -0.1718 0.107 Uiso 1 1 calc R . .
C20 C 0.0791(6) 0.1940(5) -0.0184(8) 0.079(3) Uani 1 1 d . . .
H20 H 0.0812 0.2406 -0.0273 0.095 Uiso 1 1 calc R . .
C21 C 0.1318(4) 0.1625(3) 0.0839(6) 0.0513(18) Uani 1 1 d . . .
C22 C 0.1884(5) 0.1992(3) 0.1825(7) 0.0538(19) Uani 1 1 d . . .
C23 C 0.1915(6) 0.2701(4) 0.1916(10) 0.082(3) Uani 1 1 d . . .
H23 H 0.1601 0.2962 0.1273 0.098 Uiso 1 1 calc R . .
C24 C 0.2391(6) 0.3000(4) 0.2917(12) 0.095(3) Uani 1 1 d . . .
H24 H 0.2393 0.3468 0.2975 0.114 Uiso 1 1 calc R . .
C25 C 0.3386(7) 0.2898(5) 0.4985(13) 0.103(4) Uani 1 1 d . . .
H25 H 0.3403 0.3364 0.5079 0.124 Uiso 1 1 calc R . .
C26 C 0.3824(6) 0.2527(6) 0.5877(11) 0.097(4) Uani 1 1 d . . .
H26 H 0.4133 0.2729 0.6601 0.116 Uiso 1 1 calc R . .
C27 C 0.3832(5) 0.1843(5) 0.5756(8) 0.083(3) Uani 1 1 d . . .
H27 H 0.4163 0.1585 0.6388 0.100 Uiso 1 1 calc R . .
C28 C 0.3360(5) 0.1527(4) 0.4719(7) 0.062(2) Uani 1 1 d . . .
H28 H 0.3359 0.1059 0.4661 0.074 Uiso 1 1 calc R . .
C29 C 0.2883(4) 0.1912(3) 0.3757(7) 0.0523(19) Uani 1 1 d . . .
C30 C 0.2888(5) 0.2619(4) 0.3884(10) 0.071(3) Uani 1 1 d . . .
C31 C 0.1398(3) 0.0619(2) 0.3668(5) 0.0257(12) Uani 1 1 d . . .
C32 C 0.0748(4) 0.1074(3) 0.3489(5) 0.0356(13) Uani 1 1 d . . .
H32 H 0.0623 0.1318 0.2746 0.043 Uiso 1 1 calc R . .
C33 C 0.0266(4) 0.1190(3) 0.4354(6) 0.0401(14) Uani 1 1 d . . .
H33 H -0.0181 0.1487 0.4155 0.048 Uiso 1 1 calc R . .
C34 C 0.0440(4) 0.0877(3) 0.5475(6) 0.0433(15) Uani 1 1 d . . .
H34 H 0.0132 0.0973 0.6060 0.052 Uiso 1 1 calc R . .
C35 C 0.1341(4) 0.0083(3) 0.6911(5) 0.0439(16) Uani 1 1 d . . .
H35 H 0.1056 0.0172 0.7528 0.053 Uiso 1 1 calc R . .
C36 C 0.1988(4) -0.0355(3) 0.7147(5) 0.0425(15) Uani 1 1 d . . .
H36 H 0.2165 -0.0551 0.7933 0.051 Uiso 1 1 calc R . .
C37 C 0.2392(4) -0.0512(3) 0.6183(5) 0.0313(13) Uani 1 1 d . . .
C38 C 0.1536(3) 0.0258(3) 0.4811(5) 0.0304(13) Uani 1 1 d . . .
C39 C 0.1094(4) 0.0406(3) 0.5745(5) 0.0343(13) Uani 1 1 d . . .
C40 C 0.3102(3) -0.0960(3) 0.6313(5) 0.0299(12) Uani 1 1 d . . .
C41 C 0.3526(4) -0.1241(3) 0.7443(5) 0.0405(15) Uani 1 1 d . . .
H41 H 0.3324 -0.1188 0.8157 0.049 Uiso 1 1 calc R . .
C42 C 0.4245(4) -0.1598(3) 0.7489(6) 0.0488(17) Uani 1 1 d . . .
H42 H 0.4532 -0.1794 0.8234 0.059 Uiso 1 1 calc R . .
C43 C 0.4537(4) -0.1663(3) 0.6426(6) 0.0461(16) Uani 1 1 d . . .
H43 H 0.5033 -0.1895 0.6471 0.055 Uiso 1 1 calc R . .
C44 C 0.4126(4) -0.1401(3) 0.5310(5) 0.0368(14) Uani 1 1 d . . .
H44 H 0.4337 -0.1461 0.4606 0.044 Uiso 1 1 calc R . .
C45 C 0.3387(3) -0.1041(3) 0.5217(5) 0.0280(12) 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'
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
C45 Ir1 C1 83.9(2) . . ?
C45 Ir1 N3 80.31(19) . . ?
C1 Ir1 N3 96.18(19) . . ?
C45 Ir1 N1 93.75(19) . . ?
C1 Ir1 N1 79.81(19) . . ?
N3 Ir1 N1 173.21(16) . . ?
C45 Ir1 Ir2 146.37(15) . . ?
C1 Ir1 Ir2 128.63(14) . . ?
N3 Ir1 Ir2 86.84(12) . . ?
N1 Ir1 Ir2 99.95(12) . . ?
N4 Ir2 C16 84.5(2) . . ?
N4 Ir2 C31 175.3(2) . . ?
C16 Ir2 C31 92.9(2) . . ?
N4 Ir2 N2 97.4(2) . . ?
C16 Ir2 N2 78.2(2) . . ?
C31 Ir2 N2 85.76(18) . . ?
N4 Ir2 Ir1 96.99(16) . . ?
C16 Ir2 Ir1 141.7(2) . . ?
C31 Ir2 Ir1 82.67(14) . . ?
N2 Ir2 Ir1 138.69(14) . . ?
C7 N1 C14 118.6(5) . . ?
C7 N1 Ir1 114.9(4) . . ?
C14 N1 Ir1 126.4(4) . . ?
C22 N2 C29 119.6(6) . . ?
C22 N2 Ir2 114.9(4) . . ?
C29 N2 Ir2 125.3(4) . . ?
C37 N3 C38 122.1(4) . . ?
C37 N3 Ir1 115.6(4) . . ?
C38 N3 Ir1 122.3(3) . . ?
N5 N4 Ir2 172.1(7) . . ?
C2 C1 C6 116.9(5) . . ?
C2 C1 Ir1 128.2(4) . . ?
C6 C1 Ir1 114.8(4) . . ?
C3 C2 C1 122.1(5) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.3(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 118.9(5) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 121.6(5) . . ?
C1 C6 C7 114.6(5) . . ?
C5 C6 C7 123.5(5) . . ?
N1 C7 C8 121.1(5) . . ?
N1 C7 C6 114.7(5) . . ?
C8 C7 C6 124.1(5) . . ?
C9 C8 C7 119.2(6) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C15 121.0(5) . . ?
C8 C9 H9 119.5 . . ?
C15 C9 H9 119.5 . . ?
C11 C10 C15 121.1(6) . . ?
C11 C10 H10 119.4 . . ?
C15 C10 H10 119.4 . . ?
C10 C11 C12 119.6(6) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 121.7(7) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 119.4(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
N1 C14 C15 121.5(5) . . ?
N1 C14 C13 119.6(5) . . ?
C15 C14 C13 118.9(5) . . ?
C9 C15 C14 117.5(5) . . ?
C9 C15 C10 123.2(6) . . ?
C14 C15 C10 119.2(6) . . ?
C17 C16 C21 117.2(6) . . ?
C17 C16 Ir2 127.3(5) . . ?
C21 C16 Ir2 115.3(5) . . ?
C16 C17 C18 121.6(7) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 120.5(9) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.6(8) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 120.4(8) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 120.7(8) . . ?
C20 C21 C22 123.2(7) . . ?
C16 C21 C22 116.1(6) . . ?
N2 C22 C23 120.7(8) . . ?
N2 C22 C21 115.1(5) . . ?
C23 C22 C21 124.1(7) . . ?
C24 C23 C22 120.5(9) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C30 120.9(8) . . ?
C23 C24 H24 119.5 . . ?
C30 C24 H24 119.5 . . ?
C26 C25 C30 122.4(9) . . ?
C26 C25 H25 118.8 . . ?
C30 C25 H25 118.8 . . ?
C25 C26 C27 120.3(10) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 121.3(10) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C29 119.5(8) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 N2 121.0(6) . . ?
C28 C29 C30 118.8(7) . . ?
N2 C29 C30 120.1(8) . . ?
C24 C30 C25 124.2(8) . . ?
C24 C30 C29 118.1(8) . . ?
C25 C30 C29 117.7(9) . . ?
C32 C31 C38 114.4(5) . . ?
C32 C31 Ir2 122.5(4) . . ?
C38 C31 Ir2 122.9(4) . . ?
C31 C32 C33 124.0(5) . . ?
C31 C32 H32 118.0 . . ?
C33 C32 H32 118.0 . . ?
C34 C33 C32 121.0(6) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C39 119.0(6) . . ?
C33 C34 H34 120.5 . . ?
C39 C34 H34 120.5 . . ?
C36 C35 C39 120.9(5) . . ?
C36 C35 H35 119.6 . . ?
C39 C35 H35 119.6 . . ?
C35 C36 C37 119.2(5) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
N3 C37 C36 120.4(5) . . ?
N3 C37 C40 114.6(5) . . ?
C36 C37 C40 125.0(5) . . ?
N3 C38 C31 119.6(5) . . ?
N3 C38 C39 118.1(5) . . ?
C31 C38 C39 122.3(5) . . ?
C35 C39 C34 122.6(5) . . ?
C35 C39 C38 118.5(5) . . ?
C34 C39 C38 118.9(5) . . ?
C41 C40 C45 121.5(5) . . ?
C41 C40 C37 123.9(5) . . ?
C45 C40 C37 114.3(5) . . ?
C42 C41 C40 119.2(5) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C43 C42 C41 119.5(5) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C42 122.2(6) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C43 C44 C45 120.3(5) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C40 117.4(5) . . ?
C44 C45 Ir1 128.6(4) . . ?
C40 C45 Ir1 114.0(4) . . ?
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 C45 1.985(5) . ?
Ir1 C1 2.000(5) . ?
Ir1 N3 2.024(4) . ?
Ir1 N1 2.060(4) . ?
Ir1 Ir2 2.7156(5) . ?
Ir2 N4 1.927(7) . ?
Ir2 C16 2.045(6) . ?
Ir2 C31 2.095(5) . ?
Ir2 N2 2.138(5) . ?
N1 C7 1.343(6) . ?
N1 C14 1.371(7) . ?
N2 C22 1.345(8) . ?
N2 C29 1.399(8) . ?
N3 C37 1.328(6) . ?
N3 C38 1.378(7) . ?
N4 N5 1.106(7) . ?
C1 C2 1.387(7) . ?
C1 C6 1.401(7) . ?
C2 C3 1.375(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.403(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.458(8) . ?
C7 C8 1.404(7) . ?
C8 C9 1.347(8) . ?
C8 H8 0.9300 . ?
C9 C15 1.396(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.345(10) . ?
C10 C15 1.409(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.357(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.421(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.397(8) . ?
C16 C17 1.372(9) . ?
C16 C21 1.400(9) . ?
C17 C18 1.398(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.357(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.366(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.399(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.450(10) . ?
C22 C23 1.410(10) . ?
C23 C24 1.332(13) . ?
C23 H23 0.9300 . ?
C24 C30 1.403(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.302(14) . ?
C25 C30 1.408(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.364(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.373(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.390(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.410(9) . ?
C31 C32 1.382(7) . ?
C31 C38 1.419(7) . ?
C32 C33 1.398(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.349(8) . ?
C33 H33 0.9300 . ?
C34 C39 1.408(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.356(8) . ?
C35 C39 1.405(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.414(8) . ?
C36 H36 0.9300 . ?
C37 C40 1.453(7) . ?
C38 C39 1.424(7) . ?
C40 C41 1.392(7) . ?
C40 C45 1.404(7) . ?
C41 C42 1.374(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.373(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.360(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.397(8) . ?
C44 H44 0.9300 . ?
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
C45 Ir1 Ir2 N4 100.2(3) . . . . ?
C1 Ir1 Ir2 N4 -97.2(3) . . . . ?
N3 Ir1 Ir2 N4 167.4(2) . . . . ?
N1 Ir1 Ir2 N4 -12.4(2) . . . . ?
C45 Ir1 Ir2 C16 -169.8(4) . . . . ?
C1 Ir1 Ir2 C16 -7.2(3) . . . . ?
N3 Ir1 Ir2 C16 -102.6(3) . . . . ?
N1 Ir1 Ir2 C16 77.6(3) . . . . ?
C45 Ir1 Ir2 C31 -84.5(3) . . . . ?
C1 Ir1 Ir2 C31 78.1(2) . . . . ?
N3 Ir1 Ir2 C31 -17.28(18) . . . . ?
N1 Ir1 Ir2 C31 162.96(19) . . . . ?
C45 Ir1 Ir2 N2 -9.5(3) . . . . ?
C1 Ir1 Ir2 N2 153.1(3) . . . . ?
N3 Ir1 Ir2 N2 57.7(2) . . . . ?
N1 Ir1 Ir2 N2 -122.1(2) . . . . ?
C45 Ir1 N1 C7 92.7(4) . . . . ?
C1 Ir1 N1 C7 9.6(4) . . . . ?
N3 Ir1 N1 C7 63.9(15) . . . . ?
Ir2 Ir1 N1 C7 -118.1(3) . . . . ?
C45 Ir1 N1 C14 -83.2(4) . . . . ?
C1 Ir1 N1 C14 -166.3(4) . . . . ?
N3 Ir1 N1 C14 -112.1(14) . . . . ?
Ir2 Ir1 N1 C14 65.9(4) . . . . ?
N4 Ir2 N2 C22 79.8(5) . . . . ?
C16 Ir2 N2 C22 -2.9(4) . . . . ?
C31 Ir2 N2 C22 -96.8(4) . . . . ?
Ir1 Ir2 N2 C22 -170.6(3) . . . . ?
N4 Ir2 N2 C29 -105.1(5) . . . . ?
C16 Ir2 N2 C29 172.2(5) . . . . ?
C31 Ir2 N2 C29 78.3(5) . . . . ?
Ir1 Ir2 N2 C29 4.5(6) . . . . ?
C45 Ir1 N3 C37 -9.7(4) . . . . ?
C1 Ir1 N3 C37 72.9(4) . . . . ?
N1 Ir1 N3 C37 19.5(16) . . . . ?
Ir2 Ir1 N3 C37 -158.5(4) . . . . ?
C45 Ir1 N3 C38 169.8(4) . . . . ?
C1 Ir1 N3 C38 -107.5(4) . . . . ?
N1 Ir1 N3 C38 -161.0(13) . . . . ?
Ir2 Ir1 N3 C38 21.0(4) . . . . ?
C16 Ir2 N4 N5 -39(4) . . . . ?
C31 Ir2 N4 N5 16(6) . . . . ?
N2 Ir2 N4 N5 -117(4) . . . . ?
Ir1 Ir2 N4 N5 102(4) . . . . ?
C45 Ir1 C1 C2 79.8(5) . . . . ?
N3 Ir1 C1 C2 0.3(5) . . . . ?
N1 Ir1 C1 C2 174.8(5) . . . . ?
Ir2 Ir1 C1 C2 -90.6(5) . . . . ?
C45 Ir1 C1 C6 -103.4(4) . . . . ?
N3 Ir1 C1 C6 177.1(4) . . . . ?
N1 Ir1 C1 C6 -8.5(4) . . . . ?
Ir2 Ir1 C1 C6 86.2(4) . . . . ?
C6 C1 C2 C3 2.6(8) . . . . ?
Ir1 C1 C2 C3 179.3(4) . . . . ?
C1 C2 C3 C4 -0.6(8) . . . . ?
C2 C3 C4 C5 -1.7(9) . . . . ?
C3 C4 C5 C6 2.0(9) . . . . ?
C2 C1 C6 C5 -2.3(8) . . . . ?
Ir1 C1 C6 C5 -179.5(4) . . . . ?
C2 C1 C6 C7 -176.5(5) . . . . ?
Ir1 C1 C6 C7 6.4(6) . . . . ?
C4 C5 C6 C1 0.1(9) . . . . ?
C4 C5 C6 C7 173.7(5) . . . . ?
C14 N1 C7 C8 -12.1(8) . . . . ?
Ir1 N1 C7 C8 171.6(4) . . . . ?
C14 N1 C7 C6 167.4(5) . . . . ?
Ir1 N1 C7 C6 -8.9(6) . . . . ?
C1 C6 C7 N1 1.8(7) . . . . ?
C5 C6 C7 N1 -172.2(5) . . . . ?
C1 C6 C7 C8 -178.7(5) . . . . ?
C5 C6 C7 C8 7.2(9) . . . . ?
N1 C7 C8 C9 6.0(9) . . . . ?
C6 C7 C8 C9 -173.5(6) . . . . ?
C7 C8 C9 C15 2.0(9) . . . . ?
C15 C10 C11 C12 1.0(12) . . . . ?
C10 C11 C12 C13 -2.9(12) . . . . ?
C11 C12 C13 C14 1.8(10) . . . . ?
C7 N1 C14 C15 10.6(8) . . . . ?
Ir1 N1 C14 C15 -173.6(4) . . . . ?
C7 N1 C14 C13 -167.2(5) . . . . ?
Ir1 N1 C14 C13 8.6(7) . . . . ?
C12 C13 C14 N1 179.1(6) . . . . ?
C12 C13 C14 C15 1.3(9) . . . . ?
C8 C9 C15 C14 -3.5(9) . . . . ?
C8 C9 C15 C10 174.5(6) . . . . ?
N1 C14 C15 C9 -2.8(8) . . . . ?
C13 C14 C15 C9 174.9(5) . . . . ?
N1 C14 C15 C10 179.1(5) . . . . ?
C13 C14 C15 C10 -3.1(8) . . . . ?
C11 C10 C15 C9 -175.9(7) . . . . ?
C11 C10 C15 C14 2.0(10) . . . . ?
N4 Ir2 C16 C17 80.5(6) . . . . ?
C31 Ir2 C16 C17 -95.6(6) . . . . ?
N2 Ir2 C16 C17 179.3(6) . . . . ?
Ir1 Ir2 C16 C17 -13.8(7) . . . . ?
N4 Ir2 C16 C21 -94.1(5) . . . . ?
C31 Ir2 C16 C21 89.8(5) . . . . ?
N2 Ir2 C16 C21 4.7(4) . . . . ?
Ir1 Ir2 C16 C21 171.6(3) . . . . ?
C21 C16 C17 C18 -1.6(10) . . . . ?
Ir2 C16 C17 C18 -176.1(5) . . . . ?
C16 C17 C18 C19 1.5(12) . . . . ?
C17 C18 C19 C20 0.3(13) . . . . ?
C18 C19 C20 C21 -1.9(13) . . . . ?
C19 C20 C21 C16 1.8(11) . . . . ?
C19 C20 C21 C22 -176.9(7) . . . . ?
C17 C16 C21 C20 0.0(10) . . . . ?
Ir2 C16 C21 C20 175.2(5) . . . . ?
C17 C16 C21 C22 178.8(6) . . . . ?
Ir2 C16 C21 C22 -6.0(7) . . . . ?
C29 N2 C22 C23 2.2(9) . . . . ?
Ir2 N2 C22 C23 177.5(5) . . . . ?
C29 N2 C22 C21 -174.8(5) . . . . ?
Ir2 N2 C22 C21 0.6(7) . . . . ?
C20 C21 C22 N2 -177.7(6) . . . . ?
C16 C21 C22 N2 3.5(9) . . . . ?
C20 C21 C22 C23 5.5(11) . . . . ?
C16 C21 C22 C23 -173.3(7) . . . . ?
N2 C22 C23 C24 -3.6(12) . . . . ?
C21 C22 C23 C24 173.1(8) . . . . ?
C22 C23 C24 C30 1.8(14) . . . . ?
C30 C25 C26 C27 1.8(17) . . . . ?
C25 C26 C27 C28 -2.3(15) . . . . ?
C26 C27 C28 C29 1.9(12) . . . . ?
C27 C28 C29 N2 -177.1(6) . . . . ?
C27 C28 C29 C30 -1.0(11) . . . . ?
C22 N2 C29 C28 176.9(6) . . . . ?
Ir2 N2 C29 C28 2.1(8) . . . . ?
C22 N2 C29 C30 0.9(9) . . . . ?
Ir2 N2 C29 C30 -173.9(5) . . . . ?
C23 C24 C30 C25 -178.0(9) . . . . ?
C23 C24 C30 C29 1.2(13) . . . . ?
C26 C25 C30 C24 178.2(10) . . . . ?
C26 C25 C30 C29 -1.0(15) . . . . ?
C28 C29 C30 C24 -178.7(7) . . . . ?
N2 C29 C30 C24 -2.6(11) . . . . ?
C28 C29 C30 C25 0.5(11) . . . . ?
N2 C29 C30 C25 176.6(7) . . . . ?
N4 Ir2 C31 C32 -81(3) . . . . ?
C16 Ir2 C31 C32 -25.1(5) . . . . ?
N2 Ir2 C31 C32 52.9(5) . . . . ?
Ir1 Ir2 C31 C32 -166.9(4) . . . . ?
N4 Ir2 C31 C38 106(3) . . . . ?
C16 Ir2 C31 C38 161.5(5) . . . . ?
N2 Ir2 C31 C38 -120.5(4) . . . . ?
Ir1 Ir2 C31 C38 19.7(4) . . . . ?
C38 C31 C32 C33 1.3(8) . . . . ?
Ir2 C31 C32 C33 -172.6(4) . . . . ?
C31 C32 C33 C34 3.3(9) . . . . ?
C32 C33 C34 C39 -2.9(9) . . . . ?
C39 C35 C36 C37 -3.0(9) . . . . ?
C38 N3 C37 C36 8.9(8) . . . . ?
Ir1 N3 C37 C36 -171.6(4) . . . . ?
C38 N3 C37 C40 -171.3(5) . . . . ?
Ir1 N3 C37 C40 8.3(6) . . . . ?
C35 C36 C37 N3 -1.5(9) . . . . ?
C35 C36 C37 C40 178.7(6) . . . . ?
C37 N3 C38 C31 167.3(5) . . . . ?
Ir1 N3 C38 C31 -12.2(7) . . . . ?
C37 N3 C38 C39 -11.2(8) . . . . ?
Ir1 N3 C38 C39 169.2(4) . . . . ?
C32 C31 C38 N3 175.3(5) . . . . ?
Ir2 C31 C38 N3 -10.8(7) . . . . ?
C32 C31 C38 C39 -6.2(8) . . . . ?
Ir2 C31 C38 C39 167.7(4) . . . . ?
C36 C35 C39 C34 -178.2(6) . . . . ?
C36 C35 C39 C38 0.4(9) . . . . ?
C33 C34 C39 C35 176.8(6) . . . . ?
C33 C34 C39 C38 -1.8(9) . . . . ?
N3 C38 C39 C35 6.4(8) . . . . ?
C31 C38 C39 C35 -172.1(5) . . . . ?
N3 C38 C39 C34 -174.8(5) . . . . ?
C31 C38 C39 C34 6.6(8) . . . . ?
N3 C37 C40 C41 173.6(5) . . . . ?
C36 C37 C40 C41 -6.6(9) . . . . ?
N3 C37 C40 C45 -0.5(7) . . . . ?
C36 C37 C40 C45 179.3(6) . . . . ?
C45 C40 C41 C42 0.9(9) . . . . ?
C37 C40 C41 C42 -172.8(6) . . . . ?
C40 C41 C42 C43 0.8(10) . . . . ?
C41 C42 C43 C44 -1.8(11) . . . . ?
C42 C43 C44 C45 1.1(10) . . . . ?
C43 C44 C45 C40 0.6(8) . . . . ?
C43 C44 C45 Ir1 -179.2(5) . . . . ?
C41 C40 C45 C44 -1.6(8) . . . . ?
C37 C40 C45 C44 172.6(5) . . . . ?
C41 C40 C45 Ir1 178.2(4) . . . . ?
C37 C40 C45 Ir1 -7.5(6) . . . . ?
C1 Ir1 C45 C44 91.5(5) . . . . ?
N3 Ir1 C45 C44 -171.1(5) . . . . ?
N1 Ir1 C45 C44 12.2(5) . . . . ?
Ir2 Ir1 C45 C44 -102.1(5) . . . . ?
C1 Ir1 C45 C40 -88.3(4) . . . . ?
N3 Ir1 C45 C40 9.1(4) . . . . ?
N1 Ir1 C45 C40 -167.6(4) . . . . ?
Ir2 Ir1 C45 C40 78.1(5) . . . . ?
