#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:50:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179131 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/93/4309328.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_4309328
loop_
_publ_author_name
'K. R. Justin Thomas'
'Marappan Velusamy'
'Jiann T. Lin'
'Chin-Hsiung Chien'
'Yu-Tai Tao'
'Yuh S. Wen'
'Ya-Hui Hu'
'Pi-Tai Chou'
_publ_section_title
;
Efficient Red-Emitting Cyclometalated Iridium(III) Complexes Containing
Lepidine-Based Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5677
_journal_page_last               5685
_journal_paper_doi               10.1021/ic050385s
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C41 H41 Ir N4 O2'
_chemical_formula_weight         813.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.0040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0518(3)
_cell_length_b                   17.3248(4)
_cell_length_c                   14.8368(3)
_cell_measurement_reflns_used    6741
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.62
_cell_volume                     3471.95(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6075
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    3.887
_exptl_absorpt_correction_T_max  0.5413
_exptl_absorpt_correction_T_min  0.3351
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.375
_refine_diff_density_min         -1.739
_refine_diff_density_rms         0.477
_refine_ls_extinction_coef       0.0078(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.104
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0840P)²+0.4890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                4982
_reflns_number_total             6075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050385ssi20050315_014625.cif
_cod_data_source_block           i6190
_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_database_code               4309328
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.8300(5) 0.4069(4) 0.3422(4) 0.0510(16) Uani 1 1 d . . .
C2 C 0.9277(5) 0.4277(4) 0.3767(5) 0.0628(19) Uani 1 1 d . . .
H2 H 0.9394 0.4801 0.3881 0.075 Uiso 1 1 calc R . .
C3 C 1.0107(5) 0.3815(4) 0.3968(4) 0.0514(16) Uani 1 1 d . . .
C4 C 0.7519(5) 0.4681(4) 0.3215(6) 0.078(2) Uani 1 1 d . . .
H4A H 0.7064 0.4586 0.2612 0.117 Uiso 1 1 calc R . .
H4B H 0.7823 0.5177 0.3213 0.117 Uiso 1 1 calc R . .
H4C H 0.7169 0.4672 0.3687 0.117 Uiso 1 1 calc R . .
C5 C 1.1124(5) 0.4197(5) 0.4256(5) 0.070(2) Uani 1 1 d . . .
H5A H 1.1528 0.3950 0.4809 0.105 Uiso 1 1 calc R . .
H5B H 1.1052 0.4734 0.4384 0.105 Uiso 1 1 calc R . .
H5C H 1.1433 0.4148 0.3757 0.105 Uiso 1 1 calc R . .
C11 C 0.7633(4) 0.2320(3) 0.1520(4) 0.0354(13) Uani 1 1 d . . .
C12 C 0.7263(5) 0.2519(4) 0.0558(4) 0.0431(14) Uani 1 1 d . . .
H12 H 0.6591 0.2460 0.0266 0.052 Uiso 1 1 calc R . .
C13 C 0.7853(5) 0.2790(4) 0.0061(4) 0.0465(15) Uani 1 1 d . . .
C14 C 0.8878(5) 0.2891(4) 0.0526(4) 0.0436(14) Uani 1 1 d . . .
C15 C 0.9579(5) 0.3117(4) 0.0053(5) 0.0558(18) Uani 1 1 d . . .
H15 H 0.9373 0.3218 -0.0587 0.067 Uiso 1 1 calc R . .
C16 C 1.0562(5) 0.3188(5) 0.0529(5) 0.066(2) Uani 1 1 d . . .
H16 H 1.1014 0.3339 0.0209 0.080 Uiso 1 1 calc R . .
C17 C 1.0240(5) 0.2832(4) 0.1968(5) 0.0503(16) Uani 1 1 d . . .
H17 H 1.0466 0.2754 0.2612 0.060 Uiso 1 1 calc R . .
C18 C 1.0887(5) 0.3036(5) 0.1484(5) 0.0595(19) Uani 1 1 d . . .
H18 H 1.1557 0.3076 0.1795 0.071 Uiso 1 1 calc R . .
C19 C 0.9223(5) 0.2737(3) 0.1504(5) 0.0377(14) Uani 1 1 d . . .
C20 C 0.7434(5) 0.2975(5) -0.0964(4) 0.067(2) Uani 1 1 d . . .
H20A H 0.6726 0.3007 -0.1111 0.100 Uiso 1 1 calc R . .
H20B H 0.7615 0.2576 -0.1335 0.100 Uiso 1 1 calc R . .
H20C H 0.7695 0.3460 -0.1101 0.100 Uiso 1 1 calc R . .
C21 C 0.7593(4) 0.1754(3) 0.3002(4) 0.0359(12) Uani 1 1 d . . .
C22 C 0.7070(4) 0.1911(3) 0.2047(4) 0.0374(12) Uani 1 1 d . . .
C23 C 0.6115(4) 0.1618(4) 0.1673(4) 0.0411(14) Uani 1 1 d . . .
H23 H 0.5770 0.1738 0.1059 0.049 Uiso 1 1 calc R . .
C24 C 0.5675(4) 0.1154(4) 0.2203(4) 0.0446(14) Uani 1 1 d . . .
H24 H 0.5036 0.0970 0.1946 0.054 Uiso 1 1 calc R . .
C25 C 0.6186(4) 0.0959(3) 0.3123(4) 0.0432(13) Uani 1 1 d . . .
C26 C 0.7140(4) 0.1268(4) 0.3507(4) 0.0424(13) Uani 1 1 d . . .
H26 H 0.7479 0.1143 0.4121 0.051 Uiso 1 1 calc R . .
C27 C 0.4777(5) 0.0166(5) 0.3224(5) 0.077(2) Uani 1 1 d . . .
H27A H 0.4345 0.0572 0.2912 0.116 Uiso 1 1 calc R . .
H27B H 0.4519 -0.0057 0.3700 0.116 Uiso 1 1 calc R . .
H27C H 0.4819 -0.0223 0.2777 0.116 Uiso 1 1 calc R . .
C28 C 0.6382(6) 0.0043(5) 0.4392(6) 0.086(3) Uani 1 1 d . . .
H28A H 0.6813 -0.0274 0.4148 0.128 Uiso 1 1 calc R . .
H28B H 0.5985 -0.0279 0.4671 0.128 Uiso 1 1 calc R . .
H28C H 0.6770 0.0387 0.4857 0.128 Uiso 1 1 calc R . .
C31 C 0.9790(4) 0.1616(4) 0.5203(4) 0.0421(13) Uani 1 1 d . . .
C32 C 1.0175(5) 0.1523(4) 0.6177(4) 0.0511(16) Uani 1 1 d . . .
H32 H 1.0691 0.1176 0.6402 0.061 Uiso 1 1 calc R . .
C33 C 0.9817(5) 0.1925(4) 0.6798(4) 0.0507(16) Uani 1 1 d . . .
C34 C 0.8982(5) 0.2415(4) 0.6429(5) 0.0466(16) Uani 1 1 d . . .
C35 C 0.8517(6) 0.2851(5) 0.7004(5) 0.0600(19) Uani 1 1 d . . .
H35 H 0.8764 0.2820 0.7652 0.072 Uiso 1 1 calc R . .
C36 C 0.7732(5) 0.3307(5) 0.6635(5) 0.067(2) Uani 1 1 d . . .
H36 H 0.7448 0.3591 0.7027 0.081 Uiso 1 1 calc R . .
C37 C 0.7348(5) 0.3353(5) 0.5676(5) 0.0634(19) Uani 1 1 d . . .
H37 H 0.6794 0.3660 0.5428 0.076 Uiso 1 1 calc R . .
C38 C 0.7760(5) 0.2962(5) 0.5089(5) 0.0522(16) Uani 1 1 d . . .
H38 H 0.7481 0.2993 0.4444 0.063 Uiso 1 1 calc R . .
C39 C 0.8613(5) 0.2505(4) 0.5454(5) 0.0419(14) Uani 1 1 d . . .
C40 C 1.0291(5) 0.1865(5) 0.7838(4) 0.065(2) Uani 1 1 d . . .
H40A H 0.9835 0.1629 0.8132 0.098 Uiso 1 1 calc R . .
H40B H 1.0460 0.2372 0.8094 0.098 Uiso 1 1 calc R . .
H40C H 1.0879 0.1556 0.7951 0.098 Uiso 1 1 calc R . .
C41 C 0.9684(4) 0.1409(4) 0.3582(4) 0.0404(13) Uani 1 1 d . . .
C42 C 1.0139(4) 0.1197(4) 0.4523(4) 0.0447(14) Uani 1 1 d . . .
C43 C 1.0811(5) 0.0612(4) 0.4721(4) 0.0566(17) Uani 1 1 d . . .
H43 H 1.1094 0.0472 0.5343 0.068 Uiso 1 1 calc R . .
C44 C 1.1079(5) 0.0226(4) 0.4027(5) 0.0606(18) Uani 1 1 d . . .
H44 H 1.1549 -0.0165 0.4182 0.073 Uiso 1 1 calc R . .
C45 C 1.0647(5) 0.0416(4) 0.3070(5) 0.0548(16) Uani 1 1 d . . .
C46 C 0.9942(4) 0.1004(4) 0.2881(4) 0.0475(14) Uani 1 1 d . . .
H46 H 0.9634 0.1129 0.2259 0.057 Uiso 1 1 calc R . .
C47 C 1.0463(7) 0.0199(6) 0.1383(5) 0.091(3) Uani 1 1 d . . .
H47A H 1.0494 0.0745 0.1285 0.137 Uiso 1 1 calc R . .
H47B H 0.9784 0.0037 0.1220 0.137 Uiso 1 1 calc R . .
H47C H 1.0804 -0.0068 0.0997 0.137 Uiso 1 1 calc R . .
C48 C 1.1822(6) -0.0411(6) 0.2536(6) 0.090(3) Uani 1 1 d . . .
H48A H 1.2373 -0.0085 0.2829 0.135 Uiso 1 1 calc R . .
H48B H 1.1900 -0.0605 0.1955 0.135 Uiso 1 1 calc R . .
H48C H 1.1794 -0.0836 0.2944 0.135 Uiso 1 1 calc R . .
Ir1 Ir 0.883448(15) 0.233974(13) 0.342923(14) 0.03393(14) Uani 1 1 d . . .
N1 N 0.8583(4) 0.2478(3) 0.1998(4) 0.0356(11) Uani 1 1 d . . .
N2 N 0.9065(4) 0.2127(3) 0.4851(3) 0.0381(11) Uani 1 1 d . . .
N3 N 0.5756(4) 0.0480(3) 0.3652(4) 0.0568(14) Uani 1 1 d . . .
N4 N 1.0928(5) 0.0022(4) 0.2360(4) 0.078(2) Uani 1 1 d . . .
O1 O 0.7970(3) 0.3396(3) 0.3244(3) 0.0437(10) Uani 1 1 d . . .
O2 O 1.0118(3) 0.3080(3) 0.3927(3) 0.0466(10) 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'
O O 0.0106 0.0060 '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
O1 C1 C2 126.5(6) . . ?
O1 C1 C4 114.0(6) . . ?
C2 C1 C4 119.4(6) . . ?
C3 C2 C1 128.8(7) . . ?
C3 C2 H2 115.6 . . ?
C1 C2 H2 115.6 . . ?
O2 C3 C2 126.2(6) . . ?
O2 C3 C5 115.1(6) . . ?
C2 C3 C5 118.7(7) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C11 C12 120.7(5) . . ?
N1 C11 C22 115.1(5) . . ?
C12 C11 C22 124.1(5) . . ?
C13 C12 C11 122.0(6) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 118.3(6) . . ?
C12 C13 C20 120.2(6) . . ?
C14 C13 C20 121.5(6) . . ?
C15 C14 C13 123.0(6) . . ?
C15 C14 C19 118.0(6) . . ?
C13 C14 C19 119.0(6) . . ?
C16 C15 C14 120.7(6) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C18 120.6(6) . . ?
C15 C16 H16 119.7 . . ?
C18 C16 H16 119.7 . . ?
C18 C17 C19 120.6(6) . . ?
C18 C17 H17 119.7 . . ?
C19 C17 H17 119.7 . . ?
C17 C18 C16 120.8(6) . . ?
C17 C18 H18 119.6 . . ?
C16 C18 H18 119.6 . . ?
N1 C19 C17 119.8(6) . . ?
N1 C19 C14 120.9(6) . . ?
C17 C19 C14 119.3(6) . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 117.4(5) . . ?
C26 C21 Ir1 129.4(4) . . ?
C22 C21 Ir1 113.0(4) . . ?
C23 C22 C21 120.0(5) . . ?
C23 C22 C11 125.0(5) . . ?
C21 C22 C11 114.9(5) . . ?
C24 C23 C22 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
N3 C25 C24 120.6(5) . . ?
N3 C25 C26 120.8(5) . . ?
C24 C25 C26 118.5(5) . . ?
C21 C26 C25 122.5(5) . . ?
C21 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C31 C32 120.8(6) . . ?
N2 C31 C42 115.4(5) . . ?
C32 C31 C42 123.7(6) . . ?
C33 C32 C31 122.0(6) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C34 117.6(6) . . ?
C32 C33 C40 121.2(6) . . ?
C34 C33 C40 121.2(6) . . ?
C39 C34 C33 119.5(6) . . ?
C39 C34 C35 117.2(7) . . ?
C33 C34 C35 123.3(6) . . ?
C36 C35 C34 121.9(7) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C37 119.9(7) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 121.4(7) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C39 120.1(6) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
N2 C39 C34 120.3(6) . . ?
N2 C39 C38 120.3(6) . . ?
C34 C39 C38 119.4(6) . . ?
C33 C40 H40A 109.5 . . ?
C33 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C33 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 118.0(6) . . ?
C46 C41 Ir1 127.0(4) . . ?
C42 C41 Ir1 114.7(4) . . ?
C43 C42 C41 120.3(6) . . ?
C43 C42 C31 125.2(5) . . ?
C41 C42 C31 114.4(5) . . ?
C42 C43 C44 121.4(6) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C43 C44 C45 120.7(6) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 N4 122.5(6) . . ?
C46 C45 C44 117.1(6) . . ?
N4 C45 C44 120.5(6) . . ?
C41 C46 C45 122.6(6) . . ?
C41 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
N4 C47 H47A 109.5 . . ?
N4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 C48 H48A 109.5 . . ?
N4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C21 Ir1 C41 94.0(2) . . ?
C21 Ir1 N1 81.0(2) . . ?
C41 Ir1 N1 98.0(2) . . ?
C21 Ir1 N2 96.5(2) . . ?
C41 Ir1 N2 79.6(2) . . ?
N1 Ir1 N2 176.35(19) . . ?
C21 Ir1 O2 174.4(2) . . ?
C41 Ir1 O2 91.3(2) . . ?
N1 Ir1 O2 99.89(18) . . ?
N2 Ir1 O2 82.93(17) . . ?
C21 Ir1 O1 88.8(2) . . ?
C41 Ir1 O1 176.77(19) . . ?
N1 Ir1 O1 80.85(18) . . ?
N2 Ir1 O1 101.74(18) . . ?
O2 Ir1 O1 85.91(15) . . ?
C11 N1 C19 118.6(5) . . ?
C11 N1 Ir1 112.2(4) . . ?
C19 N1 Ir1 129.0(4) . . ?
C31 N2 C39 119.4(5) . . ?
C31 N2 Ir1 113.7(4) . . ?
C39 N2 Ir1 126.6(4) . . ?
C25 N3 C28 118.8(5) . . ?
C25 N3 C27 118.9(5) . . ?
C28 N3 C27 116.7(6) . . ?
C45 N4 C48 122.5(6) . . ?
C45 N4 C47 120.4(6) . . ?
C48 N4 C47 115.3(6) . . ?
C1 O1 Ir1 126.5(4) . . ?
C3 O2 Ir1 125.9(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
C1 O1 1.256(8) . ?
C1 C2 1.375(10) . ?
C1 C4 1.495(9) . ?
C2 C3 1.378(9) . ?
C2 H2 0.9300 . ?
C3 O2 1.275(8) . ?
C3 C5 1.526(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C11 N1 1.356(8) . ?
C11 C12 1.420(9) . ?
C11 C22 1.442(8) . ?
C12 C13 1.337(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.426(9) . ?
C13 C20 1.507(8) . ?
C14 C15 1.413(9) . ?
C14 C19 1.423(9) . ?
C15 C16 1.372(10) . ?
C15 H15 0.9300 . ?
C16 C18 1.389(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.351(9) . ?
C17 C19 1.414(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N1 1.382(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.394(8) . ?
C21 C22 1.430(7) . ?
C21 Ir1 1.965(5) . ?
C22 C23 1.398(7) . ?
C23 C24 1.385(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.397(8) . ?
C24 H24 0.9300 . ?
C25 N3 1.389(7) . ?
C25 C26 1.409(8) . ?
C26 H26 0.9300 . ?
C27 N3 1.452(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 N3 1.421(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 N2 1.342(8) . ?
C31 C32 1.405(8) . ?
C31 C42 1.436(8) . ?
C32 C33 1.358(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.429(10) . ?
C33 C40 1.506(8) . ?
C34 C39 1.405(10) . ?
C34 C35 1.426(11) . ?
C35 C36 1.344(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.355(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.414(10) . ?
C38 H38 0.9300 . ?
C39 N2 1.395(9) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C46 1.384(8) . ?
C41 C42 1.414(8) . ?
C41 Ir1 1.982(6) . ?
C42 C43 1.361(9) . ?
C43 C44 1.365(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.420(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.394(9) . ?
C45 N4 1.401(8) . ?
C46 H46 0.9300 . ?
C47 N4 1.450(10) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 N4 1.423(9) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
Ir1 N1 2.068(5) . ?
Ir1 N2 2.077(5) . ?
Ir1 O2 2.170(4) . ?
Ir1 O1 2.171(4) . ?
