#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:57:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179137 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/99/4309900.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_4309900
loop_
_publ_author_name
'Tissa Sajoto'
'Peter I. Djurovich'
'Arnold Tamayo'
'Muhammed Yousufuddin'
'Robert Bau'
'Mark E. Thompson'
'Russell J. Holmes'
'Stephen R. Forrest'
_publ_section_title
;
Blue and Near-UV Phosphorescence from Iridium Complexes with Cyclometalated
Pyrazolyl or N-Heterocyclic Carbene Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7992
_journal_page_last               8003
_journal_paper_doi               10.1021/ic051296i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C54 H45 Ir N6'
_chemical_formula_weight         970.16
_chemical_name_systematic
; 
 ? 
;
_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                 101.009(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.399(2)
_cell_length_b                   11.4167(17)
_cell_length_c                   25.431(4)
_cell_measurement_reflns_used    7445
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.29
_cell_volume                     4388.6(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      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0926
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23341
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    3.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_refine_diff_density_max         3.652
_refine_diff_density_min         -3.039
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       0.00021(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0835P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                6027
_reflns_number_total             8300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051296isi20050801_025943.cif
_cod_data_source_block           tissairm
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4388.6(12)
_cod_database_code               4309900
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 0.32271(2) 0.60290(2) 0.374690(11) 0.02234(13) Uani 1 1 d . . .
N1 N 0.3507(4) 0.5028(5) 0.3100(2) 0.0272(15) Uani 1 1 d . . .
N2 N 0.3518(4) 0.3842(5) 0.3203(2) 0.0240(14) Uani 1 1 d . . .
N3 N 0.3439(4) 0.7643(5) 0.3379(2) 0.0280(15) Uani 1 1 d . . .
N4 N 0.2714(4) 0.8078(5) 0.3063(2) 0.0253(14) Uani 1 1 d . . .
N5 N 0.4562(4) 0.5920(5) 0.4118(3) 0.0264(15) Uani 1 1 d . . .
N6 N 0.4729(4) 0.6464(5) 0.4610(3) 0.0284(15) Uani 1 1 d . . .
C1 C 0.3856(5) 0.5137(7) 0.2663(3) 0.0313(19) Uani 1 1 d . . .
H1 H 0.3943 0.5861 0.2496 0.038 Uiso 1 1 calc R . .
C2 C 0.4076(6) 0.4045(7) 0.2483(3) 0.037(2) Uani 1 1 d . . .
H2 H 0.4333 0.3886 0.2179 0.044 Uiso 1 1 calc R . .
C3 C 0.3852(5) 0.3263(7) 0.2827(3) 0.0308(19) Uani 1 1 d . . .
H3 H 0.3918 0.2438 0.2808 0.037 Uiso 1 1 calc R . .
C4 C 0.3156(5) 0.3489(7) 0.3646(3) 0.0249(18) Uani 1 1 d . . .
C5 C 0.3026(5) 0.2321(7) 0.3740(3) 0.031(2) Uani 1 1 d . . .
H5 H 0.3225 0.1733 0.3527 0.038 Uiso 1 1 calc R . .
C6 C 0.2594(5) 0.2016(7) 0.4158(3) 0.0278(18) Uani 1 1 d . . .
C7 C 0.2329(5) 0.2883(6) 0.4471(3) 0.0236(17) Uani 1 1 d . . .
C8 C 0.2485(5) 0.4077(6) 0.4378(3) 0.0256(17) Uani 1 1 d . . .
H8 H 0.2290 0.4660 0.4595 0.031 Uiso 1 1 calc R . .
C9 C 0.2919(5) 0.4406(6) 0.3972(3) 0.0244(17) Uani 1 1 d . . .
C10 C 0.2369(6) 0.0795(6) 0.4342(3) 0.031(2) Uani 1 1 d . . .
C11 C 0.1892(6) 0.1117(6) 0.4796(3) 0.0313(19) Uani 1 1 d . . .
C12 C 0.1473(6) 0.0407(7) 0.5107(4) 0.044(2) Uani 1 1 d . . .
H12 H 0.1463 -0.0416 0.5051 0.053 Uiso 1 1 calc R . .
C13 C 0.1063(7) 0.0874(7) 0.5502(4) 0.047(2) Uani 1 1 d . . .
H13 H 0.0777 0.0368 0.5711 0.056 Uiso 1 1 calc R . .
C14 C 0.1069(6) 0.2090(7) 0.5593(3) 0.040(2) Uani 1 1 d . . .
H14 H 0.0809 0.2408 0.5872 0.048 Uiso 1 1 calc R . .
C15 C 0.1465(6) 0.2824(7) 0.5263(3) 0.035(2) Uani 1 1 d . . .
H15 H 0.1455 0.3650 0.5309 0.042 Uiso 1 1 calc R . .
C16 C 0.1874(5) 0.2344(6) 0.4870(3) 0.0274(18) Uani 1 1 d . . .
C17 C 0.3210(6) 0.0094(7) 0.4547(4) 0.048(3) Uani 1 1 d . . .
H17A H 0.3539 -0.0011 0.4256 0.072 Uiso 1 1 calc R . .
H17B H 0.3052 -0.0674 0.4673 0.072 Uiso 1 1 calc R . .
H17C H 0.3580 0.0517 0.4843 0.072 Uiso 1 1 calc R . .
C18 C 0.1762(7) 0.0129(7) 0.3895(3) 0.045(2) Uani 1 1 d . . .
H18A H 0.1233 0.0599 0.3763 0.068 Uiso 1 1 calc R . .
H18B H 0.1589 -0.0617 0.4035 0.068 Uiso 1 1 calc R . .
H18C H 0.2076 -0.0021 0.3601 0.068 Uiso 1 1 calc R . .
C19 C 0.4112(6) 0.8346(7) 0.3326(3) 0.0328(19) Uani 1 1 d . . .
H19 H 0.4709 0.8249 0.3503 0.039 Uiso 1 1 calc R . .
C20 C 0.3792(6) 0.9253(7) 0.2965(4) 0.039(2) Uani 1 1 d . . .
H20 H 0.4122 0.9878 0.2854 0.047 Uiso 1 1 calc R . .
C21 C 0.2914(6) 0.9044(6) 0.2810(3) 0.033(2) Uani 1 1 d . . .
H21 H 0.2510 0.9501 0.2564 0.039 Uiso 1 1 calc R . .
C22 C 0.1885(5) 0.7494(6) 0.3081(3) 0.0245(17) Uani 1 1 d . . .
C23 C 0.1107(5) 0.8007(7) 0.2836(3) 0.0282(18) Uani 1 1 d . . .
H23 H 0.1101 0.8696 0.2626 0.034 Uiso 1 1 calc R . .
C24 C 0.0336(5) 0.7479(6) 0.2907(3) 0.0251(17) Uani 1 1 d . . .
C25 C 0.0375(5) 0.6462(6) 0.3218(3) 0.0245(17) Uani 1 1 d . . .
C26 C 0.1166(5) 0.5951(6) 0.3447(3) 0.0258(17) Uani 1 1 d . . .
H26 H 0.1166 0.5239 0.3640 0.031 Uiso 1 1 calc R . .
C27 C 0.1977(5) 0.6471(6) 0.3399(3) 0.0252(17) Uani 1 1 d . . .
C28 C -0.0604(5) 0.7887(6) 0.2726(3) 0.0286(18) Uani 1 1 d . . .
C29 C -0.1117(5) 0.6986(7) 0.2982(3) 0.0311(19) Uani 1 1 d . . .
C30 C -0.2003(6) 0.6937(7) 0.2999(3) 0.036(2) Uani 1 1 d . . .
H30 H -0.2393 0.7518 0.2821 0.044 Uiso 1 1 calc R . .
C31 C -0.2329(7) 0.6049(8) 0.3274(4) 0.044(2) Uani 1 1 d . . .
H31 H -0.2942 0.6017 0.3283 0.052 Uiso 1 1 calc R . .
C32 C -0.1758(6) 0.5200(7) 0.3537(4) 0.041(2) Uani 1 1 d . . .
H32 H -0.1989 0.4588 0.3723 0.049 Uiso 1 1 calc R . .
C33 C -0.0859(6) 0.5231(7) 0.3534(3) 0.035(2) Uani 1 1 d . . .
H33 H -0.0472 0.4648 0.3713 0.042 Uiso 1 1 calc R . .
C34 C -0.0542(5) 0.6137(6) 0.3261(3) 0.0267(18) Uani 1 1 d . . .
C35 C -0.0875(6) 0.7864(8) 0.2117(3) 0.044(2) Uani 1 1 d . . .
H35A H -0.0815 0.7065 0.1987 0.066 Uiso 1 1 calc R . .
H35B H -0.0493 0.8393 0.1960 0.066 Uiso 1 1 calc R . .
H35C H -0.1492 0.8118 0.2013 0.066 Uiso 1 1 calc R . .
C36 C -0.0754(7) 0.9141(7) 0.2920(4) 0.041(2) Uani 1 1 d . . .
H36A H -0.1374 0.9364 0.2795 0.062 Uiso 1 1 calc R . .
H36B H -0.0370 0.9690 0.2775 0.062 Uiso 1 1 calc R . .
H36C H -0.0615 0.9165 0.3312 0.062 Uiso 1 1 calc R . .
C37 C 0.5335(6) 0.5616(7) 0.4007(3) 0.034(2) Uani 1 1 d . . .
H37 H 0.5414 0.5220 0.3691 0.040 Uiso 1 1 calc R . .
C38 C 0.6015(7) 0.5957(9) 0.4419(4) 0.050(3) Uani 1 1 d . . .
H38 H 0.6632 0.5852 0.4438 0.060 Uiso 1 1 calc R . .
C39 C 0.5605(6) 0.6482(8) 0.4796(4) 0.041(2) Uani 1 1 d . . .
H39 H 0.5893 0.6800 0.5130 0.050 Uiso 1 1 calc R . .
C40 C 0.3988(5) 0.6844(6) 0.4822(3) 0.0252(17) Uani 1 1 d . . .
C41 C 0.4102(5) 0.7249(6) 0.5349(3) 0.0289(19) Uani 1 1 d . . .
H41 H 0.4676 0.7356 0.5559 0.035 Uiso 1 1 calc R . .
C42 C 0.3349(6) 0.7493(6) 0.5556(3) 0.0275(18) Uani 1 1 d . . .
C43 C 0.2514(5) 0.7308(6) 0.5238(3) 0.0264(18) Uani 1 1 d . . .
C44 C 0.2428(5) 0.6953(6) 0.4706(3) 0.0238(17) Uani 1 1 d . . .
H44 H 0.1851 0.6874 0.4495 0.029 Uiso 1 1 calc R . .
C45 C 0.3159(5) 0.6709(6) 0.4471(3) 0.0210(16) Uani 1 1 d . . .
C46 C 0.3285(6) 0.7944(7) 0.6112(3) 0.033(2) Uani 1 1 d . . .
C47 C 0.2300(6) 0.7927(6) 0.6088(3) 0.0301(19) Uani 1 1 d . . .
C48 C 0.1840(6) 0.8209(7) 0.6491(3) 0.036(2) Uani 1 1 d . . .
H48 H 0.2142 0.8469 0.6833 0.043 Uiso 1 1 calc R . .
C49 C 0.0937(6) 0.8101(7) 0.6381(3) 0.035(2) Uani 1 1 d . . .
H49 H 0.0611 0.8281 0.6652 0.042 Uiso 1 1 calc R . .
C50 C 0.0481(6) 0.7732(7) 0.5878(4) 0.040(2) Uani 1 1 d . . .
H50 H -0.0145 0.7665 0.5813 0.048 Uiso 1 1 calc R . .
C51 C 0.0946(6) 0.7464(7) 0.5475(3) 0.034(2) Uani 1 1 d . . .
H51 H 0.0640 0.7224 0.5131 0.041 Uiso 1 1 calc R . .
C52 C 0.1861(6) 0.7551(6) 0.5580(3) 0.0269(18) Uani 1 1 d . . .
C53 C 0.3787(6) 0.7162(8) 0.6568(3) 0.041(2) Uani 1 1 d . . .
H53A H 0.3719 0.7485 0.6915 0.062 Uiso 1 1 calc R . .
H53B H 0.4416 0.7140 0.6548 0.062 Uiso 1 1 calc R . .
H53C H 0.3544 0.6367 0.6529 0.062 Uiso 1 1 calc R . .
C54 C 0.3638(6) 0.9214(7) 0.6187(4) 0.041(2) Uani 1 1 d . . .
H54A H 0.3349 0.9696 0.5885 0.061 Uiso 1 1 calc R . .
H54B H 0.4279 0.9215 0.6203 0.061 Uiso 1 1 calc R . .
H54C H 0.3509 0.9535 0.6521 0.061 Uiso 1 1 calc R . .
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 C9 92.2(3) . . ?
C45 Ir1 C27 95.3(3) . . ?
C9 Ir1 C27 95.6(3) . . ?
C45 Ir1 N5 80.2(3) . . ?
C9 Ir1 N5 94.6(3) . . ?
C27 Ir1 N5 169.0(3) . . ?
C45 Ir1 N1 166.2(3) . . ?
C9 Ir1 N1 79.6(3) . . ?
C27 Ir1 N1 96.5(3) . . ?
N5 Ir1 N1 89.4(2) . . ?
C45 Ir1 N3 96.2(3) . . ?
C9 Ir1 N3 170.3(3) . . ?
C27 Ir1 N3 78.7(3) . . ?
N5 Ir1 N3 91.7(2) . . ?
N1 Ir1 N3 93.1(2) . . ?
C1 N1 N2 105.1(6) . . ?
C1 N1 Ir1 140.7(5) . . ?
N2 N1 Ir1 112.3(5) . . ?
C3 N2 N1 109.9(6) . . ?
C3 N2 C4 133.9(7) . . ?
N1 N2 C4 116.2(6) . . ?
C19 N3 N4 106.9(6) . . ?
C19 N3 Ir1 138.9(6) . . ?
N4 N3 Ir1 113.9(5) . . ?
N3 N4 C21 110.5(6) . . ?
N3 N4 C22 116.7(6) . . ?
C21 N4 C22 132.6(7) . . ?
C37 N5 N6 107.0(6) . . ?
C37 N5 Ir1 140.1(6) . . ?
N6 N5 Ir1 112.3(5) . . ?
C39 N6 N5 109.2(7) . . ?
C39 N6 C40 133.4(7) . . ?
N5 N6 C40 117.4(6) . . ?
N1 C1 C2 110.7(7) . . ?
C3 C2 C1 105.8(7) . . ?
C2 C3 N2 108.6(7) . . ?
C5 C4 N2 120.7(7) . . ?
C5 C4 C9 123.2(7) . . ?
N2 C4 C9 116.1(7) . . ?
C4 C5 C6 118.6(8) . . ?
C7 C6 C5 119.7(7) . . ?
C7 C6 C10 111.5(7) . . ?
C5 C6 C10 128.8(7) . . ?
C6 C7 C8 121.1(7) . . ?
C6 C7 C16 109.2(7) . . ?
C8 C7 C16 129.6(7) . . ?
C9 C8 C7 120.6(7) . . ?
C8 C9 C4 116.6(7) . . ?
C8 C9 Ir1 129.3(6) . . ?
C4 C9 Ir1 114.1(5) . . ?
C17 C10 C11 111.5(7) . . ?
C17 C10 C18 110.5(7) . . ?
C11 C10 C18 111.5(7) . . ?
C17 C10 C6 110.8(7) . . ?
C11 C10 C6 100.5(6) . . ?
C18 C10 C6 111.6(7) . . ?
C12 C11 C16 118.9(8) . . ?
C12 C11 C10 129.8(7) . . ?
C16 C11 C10 111.2(7) . . ?
C11 C12 C13 121.2(8) . . ?
C12 C13 C14 120.6(8) . . ?
C15 C14 C13 118.6(8) . . ?
C16 C15 C14 120.1(8) . . ?
C15 C16 C11 120.5(8) . . ?
C15 C16 C7 132.1(7) . . ?
C11 C16 C7 107.4(7) . . ?
N3 C19 C20 109.0(8) . . ?
C21 C20 C19 105.4(7) . . ?
N4 C21 C20 108.2(7) . . ?
C23 C22 C27 126.6(7) . . ?
C23 C22 N4 119.2(7) . . ?
C27 C22 N4 114.0(7) . . ?
C22 C23 C24 117.0(7) . . ?
C23 C24 C25 119.6(7) . . ?
C23 C24 C28 128.8(7) . . ?
C25 C24 C28 111.4(7) . . ?
C26 C25 C24 121.9(7) . . ?
C26 C25 C34 129.9(7) . . ?
C24 C25 C34 108.1(7) . . ?
C25 C26 C27 120.9(7) . . ?
C26 C27 C22 113.9(7) . . ?
C26 C27 Ir1 129.9(6) . . ?
C22 C27 Ir1 116.1(6) . . ?
C24 C28 C29 102.0(6) . . ?
C24 C28 C35 111.5(7) . . ?
C29 C28 C35 111.1(7) . . ?
C24 C28 C36 112.5(6) . . ?
C29 C28 C36 111.6(7) . . ?
C35 C28 C36 108.1(7) . . ?
C30 C29 C34 119.2(8) . . ?
C30 C29 C28 130.0(7) . . ?
C34 C29 C28 110.6(7) . . ?
C29 C30 C31 120.4(8) . . ?
C30 C31 C32 119.9(9) . . ?
C33 C32 C31 121.2(9) . . ?
C34 C33 C32 118.1(8) . . ?
C33 C34 C29 121.1(8) . . ?
C33 C34 C25 131.0(7) . . ?
C29 C34 C25 107.8(7) . . ?
N5 C37 C38 110.3(8) . . ?
C39 C38 C37 105.5(9) . . ?
N6 C39 C38 108.0(8) . . ?
C41 C40 C45 125.0(7) . . ?
C41 C40 N6 120.2(7) . . ?
C45 C40 N6 114.7(6) . . ?
C42 C41 C40 117.9(7) . . ?
C41 C42 C43 119.6(7) . . ?
C41 C42 C46 128.6(7) . . ?
C43 C42 C46 111.8(7) . . ?
C44 C43 C42 120.7(8) . . ?
C44 C43 C52 132.6(7) . . ?
C42 C43 C52 106.7(7) . . ?
C43 C44 C45 122.5(7) . . ?
C44 C45 C40 114.1(7) . . ?
C44 C45 Ir1 130.7(5) . . ?
C40 C45 Ir1 114.8(5) . . ?
C47 C46 C42 101.6(6) . . ?
C47 C46 C54 110.2(7) . . ?
C42 C46 C54 110.3(7) . . ?
C47 C46 C53 112.2(7) . . ?
C42 C46 C53 112.8(7) . . ?
C54 C46 C53 109.6(7) . . ?
C48 C47 C52 121.7(8) . . ?
C48 C47 C46 128.2(8) . . ?
C52 C47 C46 110.2(7) . . ?
C49 C48 C47 117.9(8) . . ?
C48 C49 C50 121.8(8) . . ?
C51 C50 C49 120.0(9) . . ?
C52 C51 C50 119.2(8) . . ?
C51 C52 C47 119.5(8) . . ?
C51 C52 C43 130.9(7) . . ?
C47 C52 C43 109.7(7) . . ?
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 2.019(7) . ?
Ir1 C9 2.023(7) . ?
Ir1 C27 2.024(8) . ?
Ir1 N5 2.095(7) . ?
Ir1 N1 2.115(6) . ?
Ir1 N3 2.121(6) . ?
N1 C1 1.329(10) . ?
N1 N2 1.379(8) . ?
N2 C3 1.343(10) . ?
N2 C4 1.407(10) . ?
N3 C19 1.337(10) . ?
N3 N4 1.339(8) . ?
N4 C21 1.342(9) . ?
N4 C22 1.449(10) . ?
N5 C37 1.321(10) . ?
N5 N6 1.377(9) . ?
N6 C39 1.342(10) . ?
N6 C40 1.421(10) . ?
C1 C2 1.392(11) . ?
C2 C3 1.341(11) . ?
C4 C5 1.376(11) . ?
C4 C9 1.426(11) . ?
C5 C6 1.399(11) . ?
C6 C7 1.380(10) . ?
C6 C10 1.531(10) . ?
C7 C8 1.412(10) . ?
C7 C16 1.473(11) . ?
C8 C9 1.383(11) . ?
C10 C17 1.527(11) . ?
C10 C11 1.527(12) . ?
C10 C18 1.529(11) . ?
C11 C12 1.377(12) . ?
C11 C16 1.415(10) . ?
C12 C13 1.388(13) . ?
C13 C14 1.408(12) . ?
C14 C15 1.406(11) . ?
C15 C16 1.393(11) . ?
C19 C20 1.408(12) . ?
C20 C21 1.355(12) . ?
C22 C23 1.372(10) . ?
C22 C27 1.412(10) . ?
C23 C24 1.374(11) . ?
C24 C25 1.399(10) . ?
C24 C28 1.506(10) . ?
C25 C26 1.376(11) . ?
C25 C34 1.483(11) . ?
C26 C27 1.408(11) . ?
C28 C29 1.518(11) . ?
C28 C35 1.524(11) . ?
C28 C36 1.547(10) . ?
C29 C30 1.374(11) . ?
C29 C34 1.410(10) . ?
C30 C31 1.379(12) . ?
C31 C32 1.391(12) . ?
C32 C33 1.386(12) . ?
C33 C34 1.386(11) . ?
C37 C38 1.387(13) . ?
C38 C39 1.382(13) . ?
C40 C41 1.396(10) . ?
C40 C45 1.420(10) . ?
C41 C42 1.389(11) . ?
C42 C43 1.397(11) . ?
C42 C46 1.528(11) . ?
C43 C44 1.395(10) . ?
C43 C52 1.476(11) . ?
C44 C45 1.400(10) . ?
C46 C47 1.506(12) . ?
C46 C54 1.547(11) . ?
C46 C53 1.547(11) . ?
C47 C48 1.390(11) . ?
C47 C52 1.406(11) . ?
C48 C49 1.372(12) . ?
C49 C50 1.399(12) . ?
C50 C51 1.393(12) . ?
C51 C52 1.387(11) . ?
