#------------------------------------------------------------------------------
#$Date: 2016-05-04 14:04:01 +0300 (Wed, 04 May 2016) $
#$Revision: 182484 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/32/1543239.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_1543239
loop_
_publ_author_name
'Skórka, Łukasz'
'Filapek, Michał'
'Zur, Lidia'
'Małecki, Jan Grzegorz'
'Pisarski, Wojciech'
'Olejnik, Marian'
'Danikiewicz, Witold'
'Krompiec, Stanisław'
_publ_section_title
;
 Highly Phosphorescent Cyclometalated Iridium(III) Complexes for
 Optoelectronic Applications: Fine Tuning of the Emission Wavelength
 through Ancillary Ligands
;
_journal_issue                   13
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              7284
_journal_paper_doi               10.1021/acs.jpcc.6b01663
_journal_volume                  120
_journal_year                    2016
_chemical_formula_moiety         'C34 H28 Ir N4 O2, F6 P, 0.5(C2 H6 O2)'
_chemical_formula_sum            'C35 H31 F6 Ir N4 O3 P'
_chemical_formula_weight         892.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.2448(19)
_cell_angle_beta                 98.284(2)
_cell_angle_gamma                98.193(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7156(2)
_cell_length_b                   12.4425(3)
_cell_length_c                   14.4092(3)
_cell_measurement_reflns_used    6998
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.2261
_cell_measurement_theta_min      3.3598
_cell_volume                     1676.66(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.4015
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13357
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    4.105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.165
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         5928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0424P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                5171
_reflns_number_total             5928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp6b01663_si_002.cif
_cod_data_source_block           ls3
_cod_original_cell_volume        1676.67(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1543239
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.7629(5) 0.7897(4) 0.6974(3) 0.0325(11) Uani 1 1 d .
C2 C 0.7282(6) 0.8888(4) 0.6794(4) 0.0447(14) Uani 1 1 d .
H2 H 0.7968 0.9518 0.6915 0.054 Uiso 1 1 calc R
C3 C 0.5902(7) 0.8930(5) 0.6434(4) 0.0492(15) Uani 1 1 d .
C4 C 0.4901(6) 0.7975(5) 0.6267(4) 0.0500(15) Uani 1 1 d .
H4 H 0.3963 0.7980 0.6021 0.060 Uiso 1 1 calc R
C5 C 0.5332(6) 0.7024(4) 0.6473(4) 0.0450(14) Uani 1 1 d .
H5 H 0.4664 0.6383 0.6359 0.054 Uiso 1 1 calc R
C6 C 0.9096(6) 0.7759(4) 0.7355(3) 0.0339(12) Uani 1 1 d .
C7 C 1.0256(6) 0.8559(4) 0.7404(3) 0.0408(13) Uani 1 1 d .
H7 H 1.0149 0.9219 0.7201 0.049 Uiso 1 1 calc R
C8 C 1.1579(6) 0.8367(5) 0.7761(4) 0.0449(14) Uani 1 1 d .
C9 C 1.1690(6) 0.7367(5) 0.8046(4) 0.0494(15) Uani 1 1 d .
H9 H 1.2566 0.7203 0.8275 0.059 Uiso 1 1 calc R
C10 C 1.0497(6) 0.6632(5) 0.7985(4) 0.0450(14) Uani 1 1 d .
H10 H 1.0585 0.5973 0.8195 0.054 Uiso 1 1 calc R
C11 C 0.6360(9) 1.0867(6) 0.6418(7) 0.099(3) Uani 1 1 d .
H11A H 0.7082 1.0805 0.6032 0.148 Uiso 1 1 calc R
H11B H 0.6783 1.1040 0.7080 0.148 Uiso 1 1 calc R
H11C H 0.5858 1.1444 0.6264 0.148 Uiso 1 1 calc R
C12 C 1.2750(8) 1.0130(6) 0.7573(5) 0.073(2) Uani 1 1 d .
H12A H 1.2400 1.0035 0.6902 0.109 Uiso 1 1 calc R
H12B H 1.3684 1.0558 0.7716 0.109 Uiso 1 1 calc R
H12C H 1.2139 1.0507 0.7926 0.109 Uiso 1 1 calc R
C13 C 0.8559(6) 0.3909(4) 0.6297(3) 0.0370(12) Uani 1 1 d .
C14 C 0.8944(6) 0.3287(5) 0.5516(4) 0.0486(15) Uani 1 1 d .
H14 H 0.9339 0.2660 0.5587 0.058 Uiso 1 1 calc R
C15 C 0.8743(7) 0.3595(5) 0.4633(4) 0.0565(17) Uani 1 1 d .
H15 H 0.8983 0.3173 0.4107 0.068 Uiso 1 1 calc R
C16 C 0.8184(7) 0.4531(5) 0.4544(4) 0.0529(16) Uani 1 1 d .
H16 H 0.8059 0.4760 0.3959 0.063 Uiso 1 1 calc R
C17 C 0.7809(6) 0.5129(5) 0.5329(3) 0.0439(13) Uani 1 1 d .
H17 H 0.7421 0.5761 0.5266 0.053 Uiso 1 1 calc R
C18 C 0.8694(6) 0.3653(4) 0.7261(4) 0.0381(12) Uani 1 1 d .
C19 C 0.9296(7) 0.2791(5) 0.7535(4) 0.0539(15) Uani 1 1 d .
H19 H 0.9634 0.2317 0.7089 0.065 Uiso 1 1 calc R
C20 C 0.9401(8) 0.2625(6) 0.8455(5) 0.0664(19) Uani 1 1 d .
H20 H 0.9790 0.2033 0.8635 0.080 Uiso 1 1 calc R
C21 C 0.8919(8) 0.3356(6) 0.9118(5) 0.068(2) Uani 1 1 d .
H21 H 0.9011 0.3264 0.9750 0.082 Uiso 1 1 calc R
C22 C 0.8310(7) 0.4209(5) 0.8852(4) 0.0562(17) Uani 1 1 d .
H22 H 0.8001 0.4688 0.9311 0.067 Uiso 1 1 calc R
C23 C 0.8138(6) 0.4386(4) 0.7912(4) 0.0396(12) Uani 1 1 d .
C24 C 0.4560(6) 0.4709(5) 0.7764(4) 0.0460(14) Uani 1 1 d .
C25 C 0.3253(8) 0.4037(6) 0.7659(5) 0.0666(19) Uani 1 1 d .
H25 H 0.2669 0.4163 0.8108 0.080 Uiso 1 1 calc R
C26 C 0.2830(8) 0.3191(6) 0.6894(5) 0.074(2) Uani 1 1 d .
H26 H 0.1972 0.2725 0.6838 0.088 Uiso 1 1 calc R
C27 C 0.3652(7) 0.3023(5) 0.6213(5) 0.0636(18) Uani 1 1 d .
H27 H 0.3343 0.2451 0.5690 0.076 Uiso 1 1 calc R
C28 C 0.4945(7) 0.3695(4) 0.6290(4) 0.0488(14) Uani 1 1 d .
H28 H 0.5484 0.3579 0.5810 0.059 Uiso 1 1 calc R
C29 C 0.5171(7) 0.5611(5) 0.8577(4) 0.0493(15) Uani 1 1 d .
N4 N 0.6464(5) 0.6134(4) 0.8545(3) 0.0417(11) Uani 1 1 d .
C31 C 0.7121(8) 0.6932(5) 0.9263(4) 0.0561(16) Uani 1 1 d .
H31 H 0.8023 0.7282 0.9235 0.067 Uiso 1 1 calc R
C32 C 0.6516(10) 0.7265(6) 1.0051(5) 0.076(2) Uani 1 1 d .
H32 H 0.7000 0.7825 1.0546 0.091 Uiso 1 1 calc R
C33 C 0.5176(10) 0.6744(7) 1.0083(5) 0.080(2) Uani 1 1 d .
H33 H 0.4742 0.6948 1.0603 0.096 Uiso 1 1 calc R
C34 C 0.4496(8) 0.5930(6) 0.9347(5) 0.0627(18) Uani 1 1 d .
H34 H 0.3584 0.5585 0.9356 0.075 Uiso 1 1 calc R
N1 N 0.6666(5) 0.6972(3) 0.6830(3) 0.0341(10) Uani 1 1 d .
N2 N 0.9197(5) 0.6789(3) 0.7644(3) 0.0340(10) Uani 1 1 d .
N3 N 0.7992(5) 0.4818(3) 0.6194(3) 0.0352(10) Uani 1 1 d .
C30 C 0.5453(6) 0.4547(4) 0.7080(4) 0.0380(12) Uani 1 1 d .
O1 O 0.5394(5) 0.9837(4) 0.6235(4) 0.0730(14) Uani 1 1 d .
O3 O 1.2794(5) 0.9065(4) 0.7835(3) 0.0639(12) Uani 1 1 d .
Ir1 Ir 0.73105(2) 0.558452(15) 0.737107(12) 0.03422(9) Uani 1 1 d .
F4 F 0.8614(9) 1.0345(9) 0.4705(4) 0.216(5) Uani 1 1 d .
F5 F 1.0725(11) 1.1085(4) 0.4834(4) 0.195(5) Uani 1 1 d .
F6 F 1.0018(5) 0.9450(3) 0.3923(2) 0.0708(11) Uani 1 1 d .
P2 P 1.0000 1.0000 0.5000 0.0538(6) Uani 1 2 d S
C35 C 0.6149(8) 1.0951(6) 0.9109(7) 0.091(3) Uani 1 1 d .
H35A H 0.6356 1.0495 0.8560 0.137 Uiso 1 1 calc R
H35B H 0.6983 1.1462 0.9423 0.137 Uiso 1 1 calc R
H35C H 0.5419 1.1352 0.8911 0.137 Uiso 1 1 calc R
O2 O 0.5636(7) 1.0198(8) 0.9821(5) 0.137(3) Uani 1 1 d .
F1 F 0.8785(5) 0.9710(4) 0.9112(3) 0.1006(16) Uani 1 1 d .
F2 F 1.0365(6) 0.8800(3) 0.9734(3) 0.0889(14) Uani 1 1 d .
F3 F 0.8952(6) 0.9565(3) 1.0654(3) 0.0937(15) Uani 1 1 d .
P1 P 1.0000 1.0000 1.0000 0.0564(6) Uani 1 2 d S
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'
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'
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'
P P 0.1023 0.0942 '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
N1 C1 C2 122.4(5) . .
N1 C1 C6 114.3(4) . .
C2 C1 C6 123.3(5) . .
C1 C2 C3 119.0(5) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
O1 C3 C2 126.0(6) . .
O1 C3 C4 114.8(6) . .
C2 C3 C4 119.1(5) . .
C5 C4 C3 118.2(6) . .
C5 C4 H4 120.9 . .
C3 C4 H4 120.9 . .
N1 C5 C4 123.4(5) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
N2 C6 C7 122.6(5) . .
N2 C6 C1 114.8(5) . .
C7 C6 C1 122.5(5) . .
C6 C7 C8 119.1(5) . .
C6 C7 H7 120.5 . .
C8 C7 H7 120.5 . .
O3 C8 C7 125.3(6) . .
O3 C8 C9 116.2(6) . .
C7 C8 C9 118.5(6) . .
C10 C9 C8 118.6(6) . .
C10 C9 H9 120.7 . .
C8 C9 H9 120.7 . .
N2 C10 C9 124.6(5) . .
N2 C10 H10 117.7 . .
C9 C10 H10 117.7 . .
O1 C11 H11A 109.5 . .
O1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
O1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O3 C12 H12A 109.5 . .
O3 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
O3 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N3 C13 C14 119.8(5) . .
N3 C13 C18 114.9(4) . .
C14 C13 C18 125.3(5) . .
C15 C14 C13 120.3(6) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C16 C15 C14 119.2(5) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C15 C16 C17 119.3(5) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
N3 C17 C16 121.5(5) . .
N3 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C19 C18 C23 121.7(5) . .
C19 C18 C13 124.7(5) . .
C23 C18 C13 113.7(5) . .
C20 C19 C18 120.8(6) . .
C20 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
C19 C20 C21 118.8(6) . .
C19 C20 H20 120.6 . .
C21 C20 H20 120.6 . .
C22 C21 C20 120.8(6) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C21 C22 C23 122.2(6) . .
C21 C22 H22 118.9 . .
C23 C22 H22 118.9 . .
C22 C23 C18 115.6(5) . .
C22 C23 Ir1 128.9(4) . .
C18 C23 Ir1 115.4(4) . .
C25 C24 C30 121.1(6) . .
C25 C24 C29 125.3(6) . .
C30 C24 C29 113.5(5) . .
C26 C25 C24 119.8(6) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C27 C26 C25 120.6(7) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C26 C27 C28 120.7(6) . .
C26 C27 H27 119.7 . .
C28 C27 H27 119.7 . .
C27 C28 C30 120.9(6) . .
C27 C28 H28 119.5 . .
C30 C28 H28 119.5 . .
N4 C29 C34 120.3(6) . .
N4 C29 C24 115.3(5) . .
C34 C29 C24 124.4(6) . .
C31 N4 C29 119.6(5) . .
C31 N4 Ir1 124.5(4) . .
C29 N4 Ir1 115.8(4) . .
N4 C31 C32 122.5(7) . .
N4 C31 H31 118.7 . .
C32 C31 H31 118.7 . .
C33 C32 C31 118.2(6) . .
C33 C32 H32 120.9 . .
C31 C32 H32 120.9 . .
C34 C33 C32 119.4(6) . .
C34 C33 H33 120.3 . .
C32 C33 H33 120.3 . .
C33 C34 C29 119.9(7) . .
C33 C34 H34 120.1 . .
C29 C34 H34 120.1 . .
C5 N1 C1 117.9(5) . .
C5 N1 Ir1 124.2(4) . .
C1 N1 Ir1 117.4(3) . .
C10 N2 C6 116.6(5) . .
C10 N2 Ir1 126.1(4) . .
C6 N2 Ir1 117.0(3) . .
C13 N3 C17 120.0(4) . .
C13 N3 Ir1 115.9(3) . .
C17 N3 Ir1 123.9(4) . .
C28 C30 C24 116.7(5) . .
C28 C30 Ir1 128.1(4) . .
C24 C30 Ir1 115.2(4) . .
C3 O1 C11 118.1(6) . .
C8 O3 C12 119.0(5) . .
C23 Ir1 C30 86.8(2) . .
C23 Ir1 N4 95.58(19) . .
C30 Ir1 N4 80.1(2) . .
C23 Ir1 N3 79.96(19) . .
C30 Ir1 N3 92.70(19) . .
N4 Ir1 N3 171.82(17) . .
C23 Ir1 N1 173.44(19) . .
C30 Ir1 N1 99.74(18) . .
N4 Ir1 N1 85.83(16) . .
N3 Ir1 N1 99.38(16) . .
C23 Ir1 N2 97.8(2) . .
C30 Ir1 N2 175.36(17) . .
N4 Ir1 N2 98.82(17) . .
N3 Ir1 N2 88.62(16) . .
N1 Ir1 N2 75.65(16) . .
F4 P2 F4 180.000(5) . 2_776
F4 P2 F5 91.4(5) . 2_776
F4 P2 F5 88.6(5) 2_776 2_776
F4 P2 F5 88.6(5) . .
F4 P2 F5 91.4(5) 2_776 .
F5 P2 F5 180.000(3) 2_776 .
F4 P2 F6 89.3(2) . 2_776
F4 P2 F6 90.7(2) 2_776 2_776
F5 P2 F6 90.2(2) 2_776 2_776
F5 P2 F6 89.8(2) . 2_776
F4 P2 F6 90.7(2) . .
F4 P2 F6 89.3(2) 2_776 .
F5 P2 F6 89.8(2) 2_776 .
F5 P2 F6 90.2(2) . .
F6 P2 F6 180.000(1) 2_776 .
O2 C35 H35A 109.5 . .
O2 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
O2 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O2 O2 C35 140.7(8) 2_677 .
F1 P1 F1 180.000(2) 2_777 .
F1 P1 F3 89.2(3) 2_777 .
F1 P1 F3 90.8(3) . .
F1 P1 F3 90.8(3) 2_777 2_777
F1 P1 F3 89.2(3) . 2_777
F3 P1 F3 180.000(2) . 2_777
F1 P1 F2 88.9(2) 2_777 2_777
F1 P1 F2 91.1(2) . 2_777
F3 P1 F2 89.6(2) . 2_777
F3 P1 F2 90.4(2) 2_777 2_777
F1 P1 F2 91.1(2) 2_777 .
F1 P1 F2 88.9(2) . .
F3 P1 F2 90.4(2) . .
F3 P1 F2 89.6(2) 2_777 .
F2 P1 F2 180.000(3) 2_777 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.343(6) .
C1 C2 1.377(7) .
C1 C6 1.496(7) .
C2 C3 1.378(8) .
C2 H2 0.9300 .
C3 O1 1.350(7) .
C3 C4 1.388(8) .
C4 C5 1.373(8) .
C4 H4 0.9300 .
C5 N1 1.338(7) .
C5 H5 0.9300 .
C6 N2 1.350(6) .
C6 C7 1.379(7) .
C7 C8 1.382(8) .
C7 H7 0.9300 .
C8 O3 1.342(7) .
C8 C9 1.385(8) .
C9 C10 1.352(8) .
C9 H9 0.9300 .
C10 N2 1.340(7) .
C10 H10 0.9300 .
C11 O1 1.438(8) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 O3 1.440(9) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 N3 1.346(6) .
C13 C14 1.390(7) .
C13 C18 1.466(7) .
C14 C15 1.381(8) .
C14 H14 0.9300 .
C15 C16 1.370(9) .
C15 H15 0.9300 .
C16 C17 1.375(8) .
C16 H16 0.9300 .
C17 N3 1.359(6) .
C17 H17 0.9300 .
C18 C19 1.377(8) .
C18 C23 1.420(7) .
C19 C20 1.366(9) .
C19 H19 0.9300 .
C20 C21 1.390(9) .
C20 H20 0.9300 .
C21 C22 1.367(9) .
C21 H21 0.9300 .
C22 C23 1.396(7) .
C22 H22 0.9300 .
C23 Ir1 2.003(5) .
C24 C25 1.391(9) .
C24 C30 1.413(8) .
C24 C29 1.474(8) .
C25 C26 1.365(9) .
C25 H25 0.9300 .
C26 C27 1.361(10) .
C26 H26 0.9300 .
C27 C28 1.386(9) .
C27 H27 0.9300 .
C28 C30 1.403(7) .
C28 H28 0.9300 .
C29 N4 1.341(8) .
C29 C34 1.401(8) .
N4 C31 1.328(7) .
N4 Ir1 2.048(4) .
C31 C32 1.385(9) .
C31 H31 0.9300 .
C32 C33 1.379(11) .
C32 H32 0.9300 .
C33 C34 1.360(10) .
C33 H33 0.9300 .
C34 H34 0.9300 .
N1 Ir1 2.140(4) .
N2 Ir1 2.140(4) .
N3 Ir1 2.052(4) .
C30 Ir1 2.010(6) .
F4 P2 1.495(6) .
F5 P2 1.503(5) .
F6 P2 1.595(3) .
P2 F4 1.495(6) 2_776
P2 F5 1.503(5) 2_776
P2 F6 1.595(3) 2_776
C35 O2 1.581(11) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
O2 O2 1.459(15) 2_677
F1 P1 1.567(4) .
F2 P1 1.584(4) .
F3 P1 1.581(4) .
P1 F1 1.567(4) 2_777
P1 F3 1.581(4) 2_777
P1 F2 1.584(4) 2_777
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C28 H28 N3 0.93 2.62 3.120(8) 113.9
