#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:14:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179052 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/14/4301481.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_4301481
loop_
_publ_author_name
'Hsiu-Pen Lee'
'Yi-Fen Hsu'
'Tsun-Ren Chen'
'Jhy-Der Chen'
'Kelvin H.-C. Chen'
'Ju-Chun Wang'
_publ_contact_author_address
; Department of Applied Chemistry and Life Science, 
National Pingtung University of Education
;
_publ_contact_author_email       trchen@mail.npue.edu.tw
_publ_contact_author_fax         '886 8 733 3632'
_publ_contact_author_name        'Dr. Tsun-Ren Chen'
_publ_contact_author_phone       '886 8 733 3632'
_publ_section_title
;
A Novel Cyclometalated Dimeric Iridium Complex, [(dfpbo)2Ir]2[dfpbo =
2-(3,5-Difluorophenyl)benzoxazolato-N,C2'], Containing an Unsupported
IrII-IrII Bond
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1263
_journal_page_last               1265
_journal_paper_doi               10.1021/ic8019952
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C56 H33 F8 Ir2 N4 O6'
_chemical_formula_weight         1394.26
_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                 106.254(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5166(15)
_cell_length_b                   23.103(2)
_cell_length_c                   15.3309(13)
_cell_measurement_reflns_used    6970
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.18
_cell_volume                     5616.2(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      297(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31566
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.811
_exptl_absorpt_correction_T_max  0.6713
_exptl_absorpt_correction_T_min  0.1384
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.472
_refine_diff_density_min         -2.274
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         11048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                6955
_reflns_number_total             11048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8019952_si_002_1.cif
_cod_data_source_block           (dfpbo)(R)Ir(u-OR)Ir(dfpbo)2
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301481
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 0.62179(2) 0.423635(14) 0.31234(2) 0.03207(11) Uani 1 1 d . . .
Ir2 Ir 0.78010(2) 0.398981(15) 0.44755(2) 0.03344(11) Uani 1 1 d . . .
F1 F 0.4909(4) 0.5437(2) 0.2918(4) 0.0581(16) Uani 1 1 d . . .
F2 F 0.2454(4) 0.4474(3) 0.3033(6) 0.091(2) Uani 1 1 d . . .
F3 F 0.5684(5) 0.3372(3) 0.1239(4) 0.075(2) Uani 1 1 d . . .
F4 F 0.5890(5) 0.4747(3) -0.0924(4) 0.099(3) Uani 1 1 d . . .
F5 F 0.8187(4) 0.3358(3) 0.6649(4) 0.0690(18) Uani 1 1 d . . .
F6 F 0.9662(5) 0.4890(3) 0.8343(4) 0.094(2) Uani 1 1 d . . .
F7 F 0.9438(4) 0.4012(2) 0.3516(4) 0.0604(16) Uani 1 1 d . . .
F8 F 1.0108(5) 0.2037(3) 0.3840(6) 0.103(3) Uani 1 1 d . . .
O1 O 0.4652(4) 0.2847(3) 0.3038(4) 0.0488(17) Uani 1 1 d . . .
O2 O 0.6558(5) 0.5854(3) 0.2184(5) 0.0521(18) Uani 1 1 d . . .
O3 O 0.9177(4) 0.5508(3) 0.4980(5) 0.0492(17) Uani 1 1 d . . .
O5 O 0.7639(4) 0.2288(3) 0.5231(5) 0.0532(18) Uani 1 1 d . . .
O6 O 0.8508(7) 0.1233(4) 0.5518(8) 0.112(4) Uani 1 1 d . A .
N1 N 0.5749(5) 0.3414(3) 0.3061(5) 0.0362(18) Uani 1 1 d . . .
N2 N 0.6529(5) 0.5095(3) 0.3063(5) 0.0388(18) Uani 1 1 d . . .
N3 N 0.8401(5) 0.4749(3) 0.4306(5) 0.0375(18) Uani 1 1 d . . .
N4 N 0.7335(5) 0.3252(3) 0.4847(5) 0.0360(18) Uani 1 1 d . . .
C1 C 0.4973(6) 0.4405(4) 0.2998(6) 0.038(2) Uani 1 1 d . . .
C2 C 0.4526(6) 0.4918(4) 0.2968(6) 0.045(2) Uani 1 1 d . . .
C3 C 0.3705(7) 0.4962(5) 0.2976(7) 0.057(3) Uani 1 1 d . . .
H3A H 0.3438 0.5319 0.2949 0.068 Uiso 1 1 calc R . .
C4 C 0.3282(7) 0.4441(5) 0.3027(7) 0.058(3) Uani 1 1 d . . .
C5 C 0.3637(7) 0.3913(5) 0.3035(7) 0.055(3) Uani 1 1 d . . .
H5A H 0.3339 0.3572 0.3045 0.066 Uiso 1 1 calc R . .
C6 C 0.4475(6) 0.3914(4) 0.3028(6) 0.042(2) Uani 1 1 d . . .
C7 C 0.4949(7) 0.3391(4) 0.3048(7) 0.045(2) Uani 1 1 d . . .
C8 C 0.5344(7) 0.2486(4) 0.3021(7) 0.049(3) Uani 1 1 d . . .
C9 C 0.5373(8) 0.1897(4) 0.3009(7) 0.056(3) Uani 1 1 d . . .
H9A H 0.4910 0.1671 0.3023 0.067 Uiso 1 1 calc R . .
C10 C 0.6106(8) 0.1660(5) 0.2978(7) 0.059(3) Uani 1 1 d . . .
H10A H 0.6158 0.1259 0.2982 0.071 Uiso 1 1 calc R . .
C11 C 0.6796(7) 0.2002(5) 0.2938(7) 0.057(3) Uani 1 1 d . . .
H11A H 0.7289 0.1821 0.2904 0.069 Uiso 1 1 calc R . .
C12 C 0.6765(6) 0.2597(4) 0.2948(6) 0.042(2) Uani 1 1 d . . .
H12A H 0.7218 0.2825 0.2912 0.051 Uiso 1 1 calc R . .
C13 C 0.6026(6) 0.2834(3) 0.3015(6) 0.038(2) Uani 1 1 d . . .
C14 C 0.6053(6) 0.4319(4) 0.1777(7) 0.040(2) Uani 1 1 d . . .
C15 C 0.5845(7) 0.3937(5) 0.1063(7) 0.053(3) Uani 1 1 d . . .
C16 C 0.5778(8) 0.4062(5) 0.0178(7) 0.064(3) Uani 1 1 d . . .
H16A H 0.5643 0.3775 -0.0264 0.077 Uiso 1 1 calc R . .
C17 C 0.5915(8) 0.4622(6) -0.0045(7) 0.065(3) Uani 1 1 d . . .
C18 C 0.6125(7) 0.5029(5) 0.0602(7) 0.058(3) Uani 1 1 d . . .
H18A H 0.6234 0.5406 0.0452 0.069 Uiso 1 1 calc R . .
C19 C 0.6180(6) 0.4888(4) 0.1487(6) 0.044(2) Uani 1 1 d . . .
C20 C 0.6416(6) 0.5284(4) 0.2252(7) 0.040(2) Uani 1 1 d . . .
C21 C 0.6792(7) 0.6029(4) 0.3078(8) 0.051(3) Uani 1 1 d . . .
C22 C 0.7047(8) 0.6584(4) 0.3401(9) 0.069(4) Uani 1 1 d . . .
H22A H 0.7060 0.6893 0.3017 0.083 Uiso 1 1 calc R . .
C23 C 0.7271(8) 0.6638(5) 0.4316(10) 0.077(4) Uani 1 1 d . . .
H23A H 0.7446 0.6999 0.4570 0.092 Uiso 1 1 calc R . .
C24 C 0.7253(7) 0.6165(4) 0.4910(8) 0.061(3) Uani 1 1 d . . .
H24A H 0.7429 0.6220 0.5536 0.073 Uiso 1 1 calc R . .
C25 C 0.6977(6) 0.5630(4) 0.4562(7) 0.048(3) Uani 1 1 d . . .
H25A H 0.6942 0.5322 0.4942 0.058 Uiso 1 1 calc R . .
C26 C 0.6754(6) 0.5565(4) 0.3638(7) 0.043(2) Uani 1 1 d . . .
C27 C 0.8439(6) 0.4177(4) 0.5813(6) 0.041(2) Uani 1 1 d . . .
C28 C 0.8518(7) 0.3906(4) 0.6630(7) 0.047(3) Uani 1 1 d . . .
C29 C 0.8926(7) 0.4113(5) 0.7476(7) 0.053(3) Uani 1 1 d . . .
H29A H 0.8974 0.3895 0.7998 0.064 Uiso 1 1 calc R . .
C30 C 0.9266(7) 0.4665(5) 0.7510(7) 0.057(3) Uani 1 1 d . . .
C31 C 0.9245(6) 0.4974(5) 0.6762(7) 0.048(3) Uani 1 1 d . . .
H31A H 0.9491 0.5339 0.6799 0.058 Uiso 1 1 calc R . .
C32 C 0.8838(6) 0.4722(4) 0.5927(6) 0.040(2) Uani 1 1 d . . .
C33 C 0.8792(6) 0.4994(4) 0.5077(7) 0.043(2) Uani 1 1 d . . .
C34 C 0.9006(7) 0.5589(4) 0.4054(7) 0.047(3) Uani 1 1 d . . .
C35 C 0.9245(7) 0.6027(4) 0.3610(9) 0.057(3) Uani 1 1 d . . .
H35A H 0.9562 0.6335 0.3919 0.068 Uiso 1 1 calc R . .
C36 C 0.8995(8) 0.6001(5) 0.2660(10) 0.066(3) Uani 1 1 d . . .
H36A H 0.9134 0.6301 0.2322 0.079 Uiso 1 1 calc R . .
C37 C 0.8542(7) 0.5531(5) 0.2223(8) 0.061(3) Uani 1 1 d . . .
H37A H 0.8387 0.5523 0.1592 0.073 Uiso 1 1 calc R . .
C38 C 0.8302(6) 0.5066(4) 0.2680(7) 0.045(2) Uani 1 1 d . . .
H38A H 0.8005 0.4750 0.2373 0.054 Uiso 1 1 calc R . .
C39 C 0.8537(6) 0.5105(4) 0.3621(7) 0.039(2) Uani 1 1 d . . .
C40 C 0.8672(6) 0.3438(4) 0.4294(6) 0.039(2) Uani 1 1 d . . .
C41 C 0.9296(6) 0.3486(4) 0.3867(7) 0.047(3) Uani 1 1 d . . .
C42 C 0.9801(7) 0.3041(5) 0.3726(8) 0.062(3) Uani 1 1 d . . .
H42A H 1.0227 0.3104 0.3450 0.074 Uiso 1 1 calc R . .
C43 C 0.9645(8) 0.2508(5) 0.4010(9) 0.069(3) Uani 1 1 d . . .
C44 C 0.9031(7) 0.2401(5) 0.4440(8) 0.064(3) Uani 1 1 d . . .
H44A H 0.8937 0.2031 0.4629 0.077 Uiso 1 1 calc R . .
C45 C 0.8563(6) 0.2870(4) 0.4575(7) 0.044(2) Uani 1 1 d . . .
C46 C 0.7830(6) 0.2797(4) 0.4916(6) 0.042(2) Uani 1 1 d . . .
C47 C 0.6585(6) 0.3306(4) 0.5105(6) 0.034(2) Uani 1 1 d . . .
C48 C 0.6165(6) 0.2868(4) 0.5417(6) 0.044(2) Uani 1 1 d . . .
H48A H 0.6375 0.2492 0.5475 0.053 Uiso 1 1 calc R . .
C49 C 0.5420(7) 0.2997(4) 0.5643(7) 0.052(3) Uani 1 1 d . . .
H49A H 0.5139 0.2704 0.5855 0.062 Uiso 1 1 calc R . .
C50 C 0.5100(7) 0.3542(4) 0.5558(7) 0.052(3) Uani 1 1 d . . .
H50A H 0.4608 0.3617 0.5719 0.062 Uiso 1 1 calc R . .
C51 C 0.5497(6) 0.3988(4) 0.5236(6) 0.042(2) Uani 1 1 d . . .
H51A H 0.5275 0.4361 0.5177 0.051 Uiso 1 1 calc R . .
C52 C 0.6237(6) 0.3868(4) 0.4999(6) 0.034(2) Uani 1 1 d . . .
C53 C 0.8193(8) 0.2100(5) 0.6101(8) 0.070(3) Uani 1 1 d . . .
H53A H 0.8017 0.2277 0.6593 0.084 Uiso 1 1 calc R . .
H53B H 0.8767 0.2221 0.6154 0.084 Uiso 1 1 calc R . .
C54 C 0.8156(9) 0.1467(5) 0.6167(10) 0.085(4) Uani 1 1 d . . .
H54A H 0.8469 0.1340 0.6770 0.102 Uiso 1 1 calc R . .
H54B H 0.7575 0.1341 0.6054 0.102 Uiso 1 1 calc R . .
C55 C 0.845(3) 0.0617(10) 0.555(2) 0.196(16) Uani 1 1 d . . .
C56 C 0.882(4) 0.043(3) 0.504(4) 0.28(5) Uani 0.65 1 d P A 1
H56A H 0.9414 0.0443 0.5329 0.416 Uiso 0.65 1 calc PR A 1
H56B H 0.8689 0.0666 0.4503 0.416 Uiso 0.65 1 calc PR A 1
H56C H 0.8645 0.0041 0.4885 0.416 Uiso 0.65 1 calc PR A 1
C56' C 0.832(5) 0.0403(16) 0.457(4) 0.13(3) Uani 0.35 1 d P A 2
H56D H 0.8300 -0.0012 0.4562 0.202 Uiso 0.35 1 calc PR A 2
H56E H 0.8780 0.0533 0.4352 0.202 Uiso 0.35 1 calc PR A 2
H56F H 0.7801 0.0555 0.4193 0.202 Uiso 0.35 1 calc PR A 2
O4 O 0.6602(4) 0.4297(2) 0.4615(4) 0.0347(14) Uiso 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'
F F 0.0171 0.0103 '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
C14 Ir1 N1 95.7(3) . . ?
C14 Ir1 C1 92.4(3) . . ?
N1 Ir1 C1 79.3(3) . . ?
C14 Ir1 N2 80.0(3) . . ?
N1 Ir1 N2 172.0(3) . . ?
C1 Ir1 N2 93.9(3) . . ?
C14 Ir1 O4 167.5(3) . . ?
N1 Ir1 O4 95.9(2) . . ?
C1 Ir1 O4 94.3(3) . . ?
N2 Ir1 O4 89.0(3) . . ?
C14 Ir1 Ir2 125.9(3) . . ?
N1 Ir1 Ir2 96.0(2) . . ?
C1 Ir1 Ir2 141.7(2) . . ?
N2 Ir1 Ir2 92.0(2) . . ?
O4 Ir1 Ir2 47.95(15) . . ?
C40 Ir2 N4 81.2(3) . . ?
C40 Ir2 N3 97.7(3) . . ?
N4 Ir2 N3 170.8(3) . . ?
C40 Ir2 C27 94.8(4) . . ?
N4 Ir2 C27 91.4(3) . . ?
N3 Ir2 C27 79.6(3) . . ?
C40 Ir2 O4 159.1(3) . . ?
N4 Ir2 O4 79.5(3) . . ?
N3 Ir2 O4 102.6(2) . . ?
C27 Ir2 O4 93.4(3) . . ?
C40 Ir2 Ir1 124.4(3) . . ?
N4 Ir2 Ir1 91.6(2) . . ?
N3 Ir2 Ir1 96.4(2) . . ?
C27 Ir2 Ir1 140.6(3) . . ?
O4 Ir2 Ir1 48.83(15) . . ?
C7 O1 C8 104.8(7) . . ?
C20 O2 C21 102.6(7) . . ?
C33 O3 C34 105.2(7) . . ?
C46 O5 C53 116.1(8) . . ?
C54 O6 C55 108.6(15) . . ?
C7 N1 C13 107.2(7) . . ?
C7 N1 Ir1 113.8(6) . . ?
C13 N1 Ir1 139.0(6) . . ?
C20 N2 C26 106.9(8) . . ?
C20 N2 Ir1 113.7(6) . . ?
C26 N2 Ir1 139.0(6) . . ?
C33 N3 C39 106.4(8) . . ?
C33 N3 Ir2 112.7(6) . . ?
C39 N3 Ir2 140.9(6) . . ?
C46 N4 C47 128.6(7) . . ?
C46 N4 Ir2 114.8(6) . . ?
C47 N4 Ir2 116.1(5) . . ?
C2 C1 C6 112.2(9) . . ?
C2 C1 Ir1 132.5(7) . . ?
C6 C1 Ir1 115.0(6) . . ?
C3 C2 F1 114.4(9) . . ?
C3 C2 C1 125.7(10) . . ?
F1 C2 C1 119.9(9) . . ?
C2 C3 C4 116.6(10) . . ?
C2 C3 H3A 121.7 . . ?
C4 C3 H3A 121.7 . . ?
C5 C4 F2 118.7(11) . . ?
C5 C4 C3 123.6(10) . . ?
F2 C4 C3 117.7(10) . . ?
C4 C5 C6 115.4(10) . . ?
C4 C5 H5A 122.3 . . ?
C6 C5 H5A 122.3 . . ?
C5 C6 C1 126.4(9) . . ?
C5 C6 C7 122.5(9) . . ?
C1 C6 C7 111.0(8) . . ?
N1 C7 O1 113.5(8) . . ?
N1 C7 C6 120.3(8) . . ?
O1 C7 C6 126.2(9) . . ?
C9 C8 C13 123.3(10) . . ?
C9 C8 O1 128.2(10) . . ?
C13 C8 O1 108.6(8) . . ?
C10 C9 C8 116.2(10) . . ?
C10 C9 H9A 121.9 . . ?
C8 C9 H9A 121.9 . . ?
C9 C10 C11 121.6(10) . . ?
C9 C10 H10A 119.2 . . ?
C11 C10 H10A 119.2 . . ?
C12 C11 C10 121.9(10) . . ?
C12 C11 H11A 119.0 . . ?
C10 C11 H11A 119.0 . . ?
C13 C12 C11 115.9(9) . . ?
C13 C12 H12A 122.0 . . ?
C11 C12 H12A 122.0 . . ?
C12 C13 C8 120.9(8) . . ?
C12 C13 N1 133.3(8) . . ?
C8 C13 N1 105.9(8) . . ?
C15 C14 C19 111.7(9) . . ?
C15 C14 Ir1 133.6(7) . . ?
C19 C14 Ir1 114.7(7) . . ?
C16 C15 C14 126.4(10) . . ?
C16 C15 F3 115.5(9) . . ?
C14 C15 F3 118.2(9) . . ?
C15 C16 C17 118.3(11) . . ?
C15 C16 H16A 120.9 . . ?
C17 C16 H16A 120.9 . . ?
C18 C17 F4 120.8(12) . . ?
C18 C17 C16 120.2(10) . . ?
F4 C17 C16 118.8(11) . . ?
C17 C18 C19 119.7(11) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C18 C19 C14 123.6(10) . . ?
C18 C19 C20 125.2(9) . . ?
C14 C19 C20 111.1(8) . . ?
N2 C20 O2 115.3(8) . . ?
N2 C20 C19 120.2(8) . . ?
O2 C20 C19 124.5(8) . . ?
O2 C21 C26 109.9(9) . . ?
O2 C21 C22 126.6(10) . . ?
C26 C21 C22 123.5(11) . . ?
C23 C22 C21 114.9(11) . . ?
C23 C22 H22A 122.5 . . ?
C21 C22 H22A 122.5 . . ?
C22 C23 C24 122.8(11) . . ?
C22 C23 H23A 118.6 . . ?
C24 C23 H23A 118.6 . . ?
C25 C24 C23 120.4(11) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C26 C25 C24 117.7(10) . . ?
C26 C25 H25A 121.1 . . ?
C24 C25 H25A 121.1 . . ?
C25 C26 N2 133.9(9) . . ?
C25 C26 C21 120.7(9) . . ?
N2 C26 C21 105.3(9) . . ?
C28 C27 C32 111.9(9) . . ?
C28 C27 Ir2 134.4(7) . . ?
C32 C27 Ir2 113.5(7) . . ?
C29 C28 C27 126.9(10) . . ?
C29 C28 F5 113.2(9) . . ?
C27 C28 F5 119.9(9) . . ?
C28 C29 C30 116.3(10) . . ?
C28 C29 H29A 121.8 . . ?
C30 C29 H29A 121.8 . . ?
C31 C30 F6 119.1(10) . . ?
C31 C30 C29 122.9(10) . . ?
F6 C30 C29 117.9(10) . . ?
C30 C31 C32 116.8(10) . . ?
C30 C31 H31A 121.6 . . ?
C32 C31 H31A 121.6 . . ?
C31 C32 C27 125.1(9) . . ?
C31 C32 C33 122.8(9) . . ?
C27 C32 C33 112.1(8) . . ?
N3 C33 O3 113.7(8) . . ?
N3 C33 C32 121.4(8) . . ?
O3 C33 C32 124.8(9) . . ?
C35 C34 O3 128.4(10) . . ?
C35 C34 C39 124.0(10) . . ?
O3 C34 C39 107.6(8) . . ?
C34 C35 C36 117.0(11) . . ?
C34 C35 H35A 121.5 . . ?
C36 C35 H35A 121.5 . . ?
C37 C36 C35 119.9(10) . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C36 C37 C38 123.6(11) . . ?
C36 C37 H37A 118.2 . . ?
C38 C37 H37A 118.2 . . ?
C39 C38 C37 115.8(10) . . ?
C39 C38 H38A 122.1 . . ?
C37 C38 H38A 122.1 . . ?
C38 C39 N3 133.2(9) . . ?
C38 C39 C34 119.7(9) . . ?
N3 C39 C34 107.1(8) . . ?
C41 C40 C45 113.6(9) . . ?
C41 C40 Ir2 132.9(7) . . ?
C45 C40 Ir2 113.1(7) . . ?
C40 C41 F7 119.5(8) . . ?
C40 C41 C42 125.6(9) . . ?
F7 C41 C42 114.9(9) . . ?
C43 C42 C41 116.8(10) . . ?
C43 C42 H42A 121.6 . . ?
C41 C42 H42A 121.6 . . ?
C42 C43 C44 123.2(11) . . ?
C42 C43 F8 119.1(10) . . ?
C44 C43 F8 117.7(11) . . ?
C43 C44 C45 116.8(10) . . ?
C43 C44 H44A 121.6 . . ?
C45 C44 H44A 121.6 . . ?
C44 C45 C40 124.0(9) . . ?
C44 C45 C46 121.3(9) . . ?
C40 C45 C46 114.2(8) . . ?
N4 C46 O5 121.7(8) . . ?
N4 C46 C45 116.0(8) . . ?
O5 C46 C45 122.3(8) . . ?
C48 C47 N4 126.6(8) . . ?
C48 C47 C52 119.0(8) . . ?
N4 C47 C52 114.3(7) . . ?
C47 C48 C49 119.3(9) . . ?
C47 C48 H48A 120.4 . . ?
C49 C48 H48A 120.4 . . ?
C50 C49 C48 121.3(9) . . ?
C50 C49 H49A 119.4 . . ?
C48 C49 H49A 119.4 . . ?
C49 C50 C51 120.9(9) . . ?
C49 C50 H50A 119.6 . . ?
C51 C50 H50A 119.6 . . ?
C50 C51 C52 118.8(9) . . ?
C50 C51 H51A 120.6 . . ?
C52 C51 H51A 120.6 . . ?
O4 C52 C51 119.3(8) . . ?
O4 C52 C47 120.0(8) . . ?
C51 C52 C47 120.7(8) . . ?
O5 C53 C54 109.4(10) . . ?
O5 C53 H53A 109.8 . . ?
C54 C53 H53A 109.8 . . ?
O5 C53 H53B 109.8 . . ?
C54 C53 H53B 109.8 . . ?
H53A C53 H53B 108.2 . . ?
O6 C54 C53 107.7(11) . . ?
O6 C54 H54A 110.2 . . ?
C53 C54 H54A 110.2 . . ?
O6 C54 H54B 110.2 . . ?
C53 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
C56 C55 O6 107(5) . . ?
C56 C55 C56' 37(4) . . ?
O6 C55 C56' 106(2) . . ?
C55 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.6 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56' H56D 109.5 . . ?
C55 C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
C55 C56' H56F 109.4 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
C52 O4 Ir2 109.2(5) . . ?
C52 O4 Ir1 111.5(5) . . ?
Ir2 O4 Ir1 83.22(19) . . ?
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 C14 2.014(10) . ?
Ir1 N1 2.043(7) . ?
Ir1 C1 2.049(9) . ?
Ir1 N2 2.057(7) . ?
Ir1 O4 2.200(5) . ?
Ir1 Ir2 2.9024(6) . ?
Ir2 C40 2.000(9) . ?
Ir2 N4 2.016(7) . ?
Ir2 N3 2.068(7) . ?
Ir2 C27 2.072(9) . ?
Ir2 O4 2.170(6) . ?
F1 C2 1.368(11) . ?
F2 C4 1.373(11) . ?
F3 C15 1.375(11) . ?
F4 C17 1.368(12) . ?
F5 C28 1.383(11) . ?
F6 C30 1.364(11) . ?
F7 C41 1.375(11) . ?
F8 C43 1.396(12) . ?
O1 C7 1.347(10) . ?
O1 C8 1.422(12) . ?
O2 C20 1.347(10) . ?
O2 C21 1.376(12) . ?
O3 C33 1.374(11) . ?
O3 C34 1.380(11) . ?
O5 C46 1.341(10) . ?
O5 C53 1.457(12) . ?
O6 C54 1.395(15) . ?
O6 C55 1.43(3) . ?
N1 C7 1.317(11) . ?
N1 C13 1.425(11) . ?
N2 C20 1.282(11) . ?
N2 C26 1.383(11) . ?
N3 C33 1.307(11) . ?
N3 C39 1.399(11) . ?
N4 C46 1.318(11) . ?
N4 C47 1.407(11) . ?
C1 C2 1.390(12) . ?
C1 C6 1.408(13) . ?
C2 C3 1.363(13) . ?
C3 C4 1.404(15) . ?
C3 H3A 0.9300 . ?
C4 C5 1.352(14) . ?
C5 C6 1.388(13) . ?
C5 H5A 0.9300 . ?
C6 C7 1.435(13) . ?
C8 C9 1.363(13) . ?
C8 C13 1.385(13) . ?
C9 C10 1.342(15) . ?
C9 H9A 0.9300 . ?
C10 C11 1.401(15) . ?
C10 H10A 0.9300 . ?
C11 C12 1.378(13) . ?
C11 H11A 0.9300 . ?
C12 C13 1.366(13) . ?
C12 H12A 0.9300 . ?
C14 C15 1.372(13) . ?
C14 C19 1.423(12) . ?
C15 C16 1.360(14) . ?
C16 C17 1.375(16) . ?
C16 H16A 0.9300 . ?
C17 C18 1.340(15) . ?
C18 C19 1.374(13) . ?
C18 H18A 0.9300 . ?
C19 C20 1.451(13) . ?
C21 C26 1.387(13) . ?
C21 C22 1.397(15) . ?
C22 C23 1.353(17) . ?
C22 H22A 0.9300 . ?
C23 C24 1.428(15) . ?
C23 H23A 0.9300 . ?
C24 C25 1.372(13) . ?
C24 H24A 0.9300 . ?
C25 C26 1.369(13) . ?
C25 H25A 0.9300 . ?
C27 C28 1.374(13) . ?
C27 C32 1.411(12) . ?
C28 C29 1.369(14) . ?
C29 C30 1.389(14) . ?
C29 H29A 0.9300 . ?
C30 C31 1.344(14) . ?
C31 C32 1.396(13) . ?
C31 H31A 0.9300 . ?
C32 C33 1.429(13) . ?
C34 C35 1.339(13) . ?
C34 C39 1.416(13) . ?
C35 C36 1.400(16) . ?
C35 H35A 0.9300 . ?
C36 C37 1.382(15) . ?
C36 H36A 0.9300 . ?
C37 C38 1.399(13) . ?
C37 H37A 0.9300 . ?
C38 C39 1.387(13) . ?
C38 H38A 0.9300 . ?
C40 C41 1.371(12) . ?
C40 C45 1.407(12) . ?
C41 C42 1.377(14) . ?
C42 C43 1.354(15) . ?
C42 H42A 0.9300 . ?
C43 C44 1.378(15) . ?
C44 C45 1.380(13) . ?
C44 H44A 0.9300 . ?
C45 C46 1.456(13) . ?
C47 C48 1.386(12) . ?
C47 C52 1.411(12) . ?
C48 C49 1.401(13) . ?
C48 H48A 0.9300 . ?
C49 C50 1.358(13) . ?
C49 H49A 0.9300 . ?
C50 C51 1.384(13) . ?
C50 H50A 0.9300 . ?
C51 C52 1.396(12) . ?
C51 H51A 0.9300 . ?
C52 O4 1.373(9) . ?
C53 C54 1.468(15) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.19(7) . ?
C55 C56' 1.54(6) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C56' H56D 0.9600 . ?
C56' H56E 0.9600 . ?
C56' H56F 0.9600 . ?
