#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:37:18 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277089 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/73/1567315.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_1567315
loop_
_publ_author_name
'Wu, Yanyu'
'Sutton, Gregory D.'
'Halamicek, Michael D. S.'
'Xing, Xinxin'
'Bao, Jiming'
'Teets, Thomas S.'
_publ_section_title
;
 Cyclometalated iridium-coumarin ratiometric oxygen sensors: improved
 signal resolution and tunable dynamic ranges
;
_journal_issue                   30
_journal_name_full               'Chemical Science'
_journal_page_first              8804
_journal_page_last               8812
_journal_paper_doi               10.1039/D2SC02909J
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C50 H30 F10 Ir N4 O4 P'
_chemical_formula_weight         1163.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-12-06 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                105.127(2)
_cell_angle_beta                 97.590(2)
_cell_angle_gamma                101.773(2)
_cell_formula_units_Z            2
_cell_length_a                   11.885(2)
_cell_length_b                   13.195(3)
_cell_length_c                   16.517(3)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.39
_cell_volume                     2400.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33955
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.302
_exptl_absorpt_coefficient_mu    2.902
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5460
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       plates
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.671
_exptl_crystal_size_mid          0.393
_exptl_crystal_size_min          0.125
_refine_diff_density_max         2.818
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         11009
_refine_ls_number_restraints     274
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0436P)²+1.4298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10052
_reflns_number_total             11009
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02909j2.cif
_cod_data_source_block           5a
_cod_depositor_comments
'Adding full bibliography for 1567313--1567315.cif.'
_cod_original_cell_volume        2400.2(8)
_cod_database_code               1567315
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.246
_shelx_estimated_absorpt_t_max   0.713
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.76954(2) 0.70721(2) 0.78561(2) 0.01721(5) Uani 1 1 d . . . . .
P1S P 0.72380(10) 0.58025(10) 0.38956(8) 0.0475(3) Uani 1 1 d D U . . .
F1S F 0.6804(3) 0.6421(3) 0.47236(19) 0.0772(8) Uani 1 1 d D U . . .
F2S F 0.7742(3) 0.5281(3) 0.3103(2) 0.0833(9) Uani 1 1 d D U . . .
F3S F 0.8487(5) 0.6170(9) 0.4369(5) 0.107(2) Uani 0.535(7) 1 d D U P A 1
F4S F 0.5929(4) 0.5304(5) 0.3292(4) 0.0722(18) Uani 0.535(7) 1 d D U P A 1
F5S F 0.7124(8) 0.4696(6) 0.4110(7) 0.106(2) Uani 0.535(7) 1 d D U P A 1
F6S F 0.7236(8) 0.6830(5) 0.3574(6) 0.0806(17) Uani 0.535(7) 1 d D U P A 1
F3A F 0.8478(7) 0.6795(6) 0.4277(7) 0.0875(18) Uani 0.465(7) 1 d D U P A 2
F4A F 0.6122(6) 0.4999(6) 0.3831(8) 0.095(2) Uani 0.465(7) 1 d D U P A 2
F5A F 0.7919(8) 0.5252(6) 0.4548(5) 0.0716(17) Uani 0.465(7) 1 d D U P A 2
F6A F 0.6672(8) 0.6465(9) 0.3405(6) 0.084(2) Uani 0.465(7) 1 d D U P A 2
F1 F 0.9032(2) 0.61537(17) 1.07816(13) 0.0397(5) Uani 1 1 d . . . . .
F2 F 1.17258(18) 0.63422(18) 0.89719(15) 0.0426(5) Uani 1 1 d . . . . .
F3 F 1.0728(2) 1.10317(17) 0.88924(16) 0.0505(6) Uani 1 1 d . . . . .
F4 F 0.7541(2) 1.05416(18) 1.02583(16) 0.0544(7) Uani 1 1 d . . . . .
N1 N 0.9080(2) 0.69410(19) 0.72566(17) 0.0212(5) Uani 1 1 d . . . . .
N2 N 0.6451(2) 0.7281(2) 0.85889(17) 0.0219(5) Uani 1 1 d . . . . .
N3 N 0.6884(2) 0.54014(19) 0.71041(16) 0.0191(5) Uani 1 1 d . . . . .
N4 N 0.6645(2) 0.76596(19) 0.69756(16) 0.0203(5) Uani 1 1 d . . . . .
O1 O 0.6294(2) 0.1732(2) 0.84212(16) 0.0333(6) Uani 1 1 d . . . . .
O2 O 0.7410(2) 0.3338(2) 0.85384(17) 0.0414(7) Uani 1 1 d . . . . .
O3 O 0.7178(2) 1.12474(19) 0.52793(15) 0.0306(5) Uani 1 1 d . . . . .
O4 O 0.6046(3) 0.9585(2) 0.47719(15) 0.0391(6) Uani 1 1 d . . . . .
C12 C 0.9121(3) 0.7034(2) 0.6468(2) 0.0260(7) Uani 1 1 d . . . . .
H12 H 0.8469 0.7181 0.6163 0.031 Uiso 1 1 calc R U . . .
C13 C 1.0070(3) 0.6925(3) 0.6083(2) 0.0333(8) Uani 1 1 d . . . . .
H13 H 1.0070 0.6998 0.5526 0.040 Uiso 1 1 calc R U . . .
C14 C 1.1019(3) 0.6707(3) 0.6523(3) 0.0356(8) Uani 1 1 d . . . . .
H14 H 1.1681 0.6627 0.6271 0.043 Uiso 1 1 calc R U . . .
C15 C 1.0994(3) 0.6608(3) 0.7333(2) 0.0317(8) Uani 1 1 d . . . . .
H15 H 1.1646 0.6466 0.7642 0.038 Uiso 1 1 calc R U . . .
C16 C 1.0017(3) 0.6715(2) 0.7697(2) 0.0236(7) Uani 1 1 d . . . . .
C21 C 0.8716(3) 0.6653(2) 0.87181(19) 0.0199(6) Uani 1 1 d . . . . .
C22 C 0.8453(3) 0.6495(2) 0.9483(2) 0.0240(7) Uani 1 1 d . . . . .
H22 H 0.7706 0.6524 0.9620 0.029 Uiso 1 1 calc R U . . .
C23 C 0.9299(3) 0.6294(2) 1.0037(2) 0.0280(7) Uani 1 1 d . . . . .
C24 C 1.0403(3) 0.6251(3) 0.9889(2) 0.0306(8) Uani 1 1 d . . . . .
H24 H 1.0973 0.6136 1.0293 0.037 Uiso 1 1 calc R U . . .
C25 C 1.0634(3) 0.6382(3) 0.9127(2) 0.0295(8) Uani 1 1 d . . . . .
C26 C 0.9825(3) 0.6582(2) 0.8526(2) 0.0230(7) Uani 1 1 d . . . . .
C32 C 0.5453(3) 0.6530(3) 0.8518(2) 0.0263(7) Uani 1 1 d . . . . .
H32 H 0.5294 0.5856 0.8085 0.032 Uiso 1 1 calc R U . . .
C33 C 0.4660(4) 0.6691(3) 0.9039(3) 0.0379(9) Uani 1 1 d . . . . .
H33 H 0.3960 0.6147 0.8959 0.045 Uiso 1 1 calc R U . . .
C34 C 0.4898(4) 0.7662(3) 0.9685(3) 0.0440(10) Uani 1 1 d . . . . .
H34 H 0.4377 0.7789 1.0068 0.053 Uiso 1 1 calc R U . . .
C35 C 0.5915(4) 0.8447(3) 0.9762(2) 0.0405(9) Uani 1 1 d . . . . .
H35 H 0.6088 0.9117 1.0202 0.049 Uiso 1 1 calc R U . . .
C36 C 0.6681(3) 0.8266(3) 0.9207(2) 0.0269(7) Uani 1 1 d . . . . .
C41 C 0.8398(3) 0.8624(2) 0.85588(19) 0.0222(6) Uani 1 1 d . . . . .
C42 C 0.9418(3) 0.9307(2) 0.8476(2) 0.0272(7) Uani 1 1 d . . . . .
H42 H 0.9875 0.9042 0.8078 0.033 Uiso 1 1 calc R U . . .
C43 C 0.9748(3) 1.0380(3) 0.8985(2) 0.0349(9) Uani 1 1 d . . . . .
C44 C 0.9144(4) 1.0808(3) 0.9578(2) 0.0384(9) Uani 1 1 d . . . . .
H44 H 0.9390 1.1546 0.9917 0.046 Uiso 1 1 calc R U . . .
C45 C 0.8154(4) 1.0113(3) 0.9662(2) 0.0361(9) Uani 1 1 d . . . . .
C46 C 0.7752(3) 0.9032(3) 0.9178(2) 0.0274(7) Uani 1 1 d . . . . .
C52 C 0.6588(3) 0.5154(2) 0.6249(2) 0.0221(6) Uani 1 1 d . . . . .
H52 H 0.6774 0.5712 0.5987 0.027 Uiso 1 1 calc R U . . .
C53 C 0.6022(3) 0.4117(2) 0.5736(2) 0.0248(7) Uani 1 1 d . . . . .
H53 H 0.5819 0.3970 0.5134 0.030 Uiso 1 1 calc R U . . .
C54 C 0.5754(3) 0.3299(2) 0.6106(2) 0.0236(7) Uani 1 1 d . . . . .
H54 H 0.5359 0.2584 0.5763 0.028 Uiso 1 1 calc R U . . .
C55 C 0.6071(3) 0.3531(2) 0.6995(2) 0.0203(6) Uani 1 1 d . . . . .
C56 C 0.6654(3) 0.4597(2) 0.74642(19) 0.0199(6) Uani 1 1 d . . . . .
H56 H 0.6899 0.4762 0.8065 0.024 Uiso 1 1 calc R U . . .
C61 C 0.5750(3) 0.2668(2) 0.7401(2) 0.0228(6) Uani 1 1 d . . . . .
C62 C 0.4723(3) 0.1894(2) 0.7099(2) 0.0279(7) Uani 1 1 d . . . . .
H62 H 0.4179 0.1941 0.6643 0.033 Uiso 1 1 calc R U . . .
C63 C 0.4436(3) 0.1011(3) 0.7447(2) 0.0326(8) Uani 1 1 d . . . . .
C64 C 0.3371(4) 0.0208(3) 0.7167(3) 0.0475(11) Uani 1 1 d . . . . .
H64 H 0.2786 0.0241 0.6730 0.057 Uiso 1 1 calc R U . . .
C65 C 0.3180(5) -0.0626(3) 0.7532(3) 0.0575(13) Uani 1 1 d . . . . .
H65 H 0.2455 -0.1161 0.7350 0.069 Uiso 1 1 calc R U . . .
C66 C 0.4030(5) -0.0692(3) 0.8158(3) 0.0536(13) Uani 1 1 d . . . . .
H66 H 0.3890 -0.1279 0.8395 0.064 Uiso 1 1 calc R U . . .
C67 C 0.5081(4) 0.0087(3) 0.8445(3) 0.0453(10) Uani 1 1 d . . . . .
H67 H 0.5670 0.0039 0.8872 0.054 Uiso 1 1 calc R U . . .
C68 C 0.5258(4) 0.0942(3) 0.8093(2) 0.0331(8) Uani 1 1 d . . . . .
C69 C 0.6548(3) 0.2644(3) 0.8146(2) 0.0281(7) Uani 1 1 d . . . . .
C72 C 0.5477(3) 0.7234(2) 0.67252(19) 0.0237(7) Uani 1 1 d . . . . .
H72 H 0.5139 0.6580 0.6838 0.028 Uiso 1 1 calc R U . . .
C73 C 0.4759(3) 0.7717(3) 0.6311(2) 0.0259(7) Uani 1 1 d . . . . .
H73 H 0.3939 0.7402 0.6151 0.031 Uiso 1 1 calc R U . . .
C74 C 0.5228(3) 0.8658(3) 0.6129(2) 0.0263(7) Uani 1 1 d . . . . .
H74 H 0.4738 0.8997 0.5845 0.032 Uiso 1 1 calc R U . . .
C75 C 0.6434(3) 0.9103(2) 0.63683(19) 0.0237(7) Uani 1 1 d . . . . .
C76 C 0.7111(3) 0.8571(2) 0.6784(2) 0.0226(6) Uani 1 1 d . . . . .
H76 H 0.7935 0.8863 0.6940 0.027 Uiso 1 1 calc R U . . .
C81 C 0.7012(3) 1.0125(2) 0.6234(2) 0.0249(7) Uani 1 1 d . . . . .
C82 C 0.7820(3) 1.0921(3) 0.6849(2) 0.0275(7) Uani 1 1 d . . . . .
H82 H 0.8042 1.0817 0.7389 0.033 Uiso 1 1 calc R U . . .
C83 C 0.8350(3) 1.1920(3) 0.6699(2) 0.0273(7) Uani 1 1 d . . . . .
C84 C 0.9194(3) 1.2774(3) 0.7318(2) 0.0357(8) Uani 1 1 d . . . . .
H84 H 0.9460 1.2692 0.7860 0.043 Uiso 1 1 calc R U . . .
C85 C 0.9634(4) 1.3719(3) 0.7145(3) 0.0405(9) Uani 1 1 d . . . . .
H85 H 1.0208 1.4289 0.7563 0.049 Uiso 1 1 calc R U . . .
C86 C 0.9238(3) 1.3844(3) 0.6352(3) 0.0390(9) Uani 1 1 d . . . . .
H86 H 0.9537 1.4506 0.6237 0.047 Uiso 1 1 calc R U . . .
C87 C 0.8420(3) 1.3020(3) 0.5732(2) 0.0322(8) Uani 1 1 d . . . . .
H87 H 0.8154 1.3107 0.5192 0.039 Uiso 1 1 calc R U . . .
C88 C 0.7992(3) 1.2059(3) 0.5913(2) 0.0266(7) Uani 1 1 d . . . . .
C89 C 0.6696(3) 1.0262(3) 0.5388(2) 0.0273(7) 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'
F F 0.0171 0.0103 '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'
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
C21 Ir1 C41 87.37(12) . . ?
C21 Ir1 N1 80.45(12) . . ?
C41 Ir1 N1 94.87(12) . . ?
C21 Ir1 N2 94.20(12) . . ?
C41 Ir1 N2 80.66(12) . . ?
N1 Ir1 N2 173.22(10) . . ?
C21 Ir1 N3 93.45(10) . . ?
C41 Ir1 N3 178.26(11) . . ?
N1 Ir1 N3 86.79(10) . . ?
N2 Ir1 N3 97.74(10) . . ?
C21 Ir1 N4 175.54(9) . . ?
C41 Ir1 N4 88.17(11) . . ?
N1 Ir1 N4 99.86(10) . . ?
N2 Ir1 N4 85.15(10) . . ?
N3 Ir1 N4 91.01(9) . . ?
F4A P1S F6A 95.2(5) . . ?
F4A P1S F2S 104.5(4) . . ?
F3S P1S F2S 85.6(4) . . ?
F6A P1S F2S 91.0(4) . . ?
F3S P1S F5S 89.5(5) . . ?
F2S P1S F5S 86.9(3) . . ?
F3S P1S F6S 96.7(5) . . ?
F2S P1S F6S 89.9(4) . . ?
F5S P1S F6S 172.8(5) . . ?
F4A P1S F1S 80.0(4) . . ?
F3S P1S F1S 91.2(4) . . ?
F6A P1S F1S 88.0(4) . . ?
F2S P1S F1S 175.5(2) . . ?
F5S P1S F1S 96.2(3) . . ?
F6S P1S F1S 87.3(4) . . ?
F3S P1S F4S 173.2(4) . . ?
F2S P1S F4S 87.9(3) . . ?
F5S P1S F4S 88.4(4) . . ?
F6S P1S F4S 85.1(4) . . ?
F1S P1S F4S 95.4(2) . . ?
F4A P1S F5A 89.1(5) . . ?
F6A P1S F5A 171.5(5) . . ?
F2S P1S F5A 94.9(3) . . ?
F1S P1S F5A 85.5(3) . . ?
F4A P1S F3A 163.0(6) . . ?
F6A P1S F3A 92.1(5) . . ?
F2S P1S F3A 90.7(4) . . ?
F1S P1S F3A 84.9(4) . . ?
F5A P1S F3A 81.8(4) . . ?
C12 N1 C16 118.8(3) . . ?
C12 N1 Ir1 124.8(2) . . ?
C16 N1 Ir1 116.3(2) . . ?
C32 N2 C36 118.7(3) . . ?
C32 N2 Ir1 125.2(2) . . ?
C36 N2 Ir1 116.1(2) . . ?
C56 N3 C52 118.3(2) . . ?
C56 N3 Ir1 122.3(2) . . ?
C52 N3 Ir1 119.4(2) . . ?
C72 N4 C76 117.9(3) . . ?
C72 N4 Ir1 120.8(2) . . ?
C76 N4 Ir1 120.4(2) . . ?
C68 O1 C69 122.3(3) . . ?
C89 O3 C88 122.3(3) . . ?
N1 C12 C13 122.9(3) . . ?
N1 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 118.7(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N1 C16 C15 120.0(3) . . ?
N1 C16 C26 112.7(3) . . ?
C15 C16 C26 127.3(3) . . ?
C22 C21 C26 119.2(3) . . ?
C22 C21 Ir1 126.5(2) . . ?
C26 C21 Ir1 114.2(2) . . ?
C23 C22 C21 118.8(3) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
F1 C23 C24 117.9(3) . . ?
F1 C23 C22 117.9(3) . . ?
C24 C23 C22 124.1(3) . . ?
C25 C24 C23 116.2(3) . . ?
C25 C24 H24 121.9 . . ?
C23 C24 H24 121.9 . . ?
F2 C25 C24 116.9(3) . . ?
F2 C25 C26 119.6(3) . . ?
C24 C25 C26 123.4(3) . . ?
C25 C26 C21 118.2(3) . . ?
C25 C26 C16 125.8(3) . . ?
C21 C26 C16 116.0(3) . . ?
N2 C32 C33 123.3(3) . . ?
N2 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
C32 C33 C34 118.7(4) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C33 C34 C35 118.7(4) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
N2 C36 C35 119.6(3) . . ?
N2 C36 C46 113.2(3) . . ?
C35 C36 C46 127.3(3) . . ?
C42 C41 C46 119.4(3) . . ?
C42 C41 Ir1 126.3(2) . . ?
C46 C41 Ir1 114.2(2) . . ?
C43 C42 C41 118.9(3) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
F3 C43 C44 118.2(3) . . ?
F3 C43 C42 118.2(4) . . ?
C44 C43 C42 123.6(3) . . ?
C43 C44 C45 116.6(3) . . ?
C43 C44 H44 121.7 . . ?
C45 C44 H44 121.7 . . ?
F4 C45 C44 116.8(3) . . ?
F4 C45 C46 119.3(4) . . ?
C44 C45 C46 123.9(4) . . ?
C45 C46 C41 117.6(3) . . ?
C45 C46 C36 126.7(3) . . ?
C41 C46 C36 115.7(3) . . ?
N3 C52 C53 122.4(3) . . ?
N3 C52 H52 118.8 . . ?
C53 C52 H52 118.8 . . ?
C54 C53 C52 119.4(3) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 119.4(3) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 117.6(3) . . ?
C56 C55 C61 122.7(3) . . ?
C54 C55 C61 119.7(3) . . ?
N3 C56 C55 123.0(3) . . ?
N3 C56 H56 118.5 . . ?
C55 C56 H56 118.5 . . ?
C62 C61 C69 119.0(3) . . ?
C62 C61 C55 121.4(3) . . ?
C69 C61 C55 119.6(3) . . ?
C61 C62 C63 122.0(3) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
C68 C63 C64 118.4(4) . . ?
C68 C63 C62 117.8(3) . . ?
C64 C63 C62 123.8(4) . . ?
C65 C64 C63 119.6(5) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C66 C65 C64 120.8(4) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C65 C66 C67 120.7(4) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C66 C67 C68 118.5(4) . . ?
C66 C67 H67 120.8 . . ?
C68 C67 H67 120.8 . . ?
O1 C68 C63 121.0(3) . . ?
O1 C68 C67 117.0(4) . . ?
C63 C68 C67 122.0(4) . . ?
O2 C69 O1 116.8(3) . . ?
O2 C69 C61 126.1(3) . . ?
O1 C69 C61 117.1(3) . . ?
N4 C72 C73 122.1(3) . . ?
N4 C72 H72 118.9 . . ?
C73 C72 H72 118.9 . . ?
C72 C73 C74 120.1(3) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C73 C74 C75 118.8(3) . . ?
C73 C74 H74 120.6 . . ?
C75 C74 H74 120.6 . . ?
C74 C75 C76 118.1(3) . . ?
C74 C75 C81 122.9(3) . . ?
C76 C75 C81 118.9(3) . . ?
N4 C76 C75 122.9(3) . . ?
N4 C76 H76 118.5 . . ?
C75 C76 H76 118.5 . . ?
C82 C81 C89 119.7(3) . . ?
C82 C81 C75 122.8(3) . . ?
C89 C81 C75 117.4(3) . . ?
C81 C82 C83 121.3(3) . . ?
C81 C82 H82 119.4 . . ?
C83 C82 H82 119.4 . . ?
C88 C83 C84 118.3(3) . . ?
C88 C83 C82 118.2(3) . . ?
C84 C83 C82 123.5(3) . . ?
C85 C84 C83 120.6(4) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
C84 C85 C86 119.8(4) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 H85 120.1 . . ?
C87 C86 C85 120.9(3) . . ?
C87 C86 H86 119.5 . . ?
C85 C86 H86 119.5 . . ?
C86 C87 C88 118.7(3) . . ?
C86 C87 H87 120.7 . . ?
C88 C87 H87 120.7 . . ?
O3 C88 C83 120.9(3) . . ?
O3 C88 C87 117.4(3) . . ?
C83 C88 C87 121.7(3) . . ?
O4 C89 O3 116.7(3) . . ?
O4 C89 C81 125.9(3) . . ?
O3 C89 C81 117.4(3) . . ?
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 C21 2.008(3) . ?
Ir1 C41 2.011(3) . ?
Ir1 N1 2.044(3) . ?
Ir1 N2 2.048(3) . ?
Ir1 N3 2.172(2) . ?
Ir1 N4 2.186(3) . ?
P1S F4A 1.492(6) . ?
P1S F3S 1.501(6) . ?
P1S F6A 1.530(7) . ?
P1S F2S 1.566(3) . ?
P1S F5S 1.575(6) . ?
P1S F6S 1.580(6) . ?
P1S F1S 1.606(3) . ?
P1S F4S 1.636(5) . ?
P1S F5A 1.662(6) . ?
P1S F3A 1.680(6) . ?
F1 C23 1.359(4) . ?
F2 C25 1.364(4) . ?
F3 C43 1.351(4) . ?
F4 C45 1.374(4) . ?
N1 C12 1.346(4) . ?
N1 C16 1.376(4) . ?
N2 C32 1.351(4) . ?
N2 C36 1.376(4) . ?
N3 C56 1.345(4) . ?
N3 C52 1.345(4) . ?
N4 C72 1.351(4) . ?
N4 C76 1.351(4) . ?
O1 C68 1.378(4) . ?
O1 C69 1.386(4) . ?
O2 C69 1.200(4) . ?
O3 C89 1.377(4) . ?
O3 C88 1.379(4) . ?
O4 C89 1.211(4) . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(5) . ?
C15 H15 0.9500 . ?
C16 C26 1.465(5) . ?
C21 C22 1.398(5) . ?
C21 C26 1.411(5) . ?
C22 C23 1.381(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(5) . ?
C24 C25 1.370(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.403(5) . ?
C32 C33 1.369(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(5) . ?
C35 H35 0.9500 . ?
C36 C46 1.470(5) . ?
C41 C42 1.401(5) . ?
C41 C46 1.420(5) . ?
C42 C43 1.389(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.363(6) . ?
C44 C45 1.383(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(4) . ?
C52 C53 1.382(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.400(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.397(4) . ?
C55 C61 1.478(4) . ?
C56 H56 0.9500 . ?
C61 C62 1.359(4) . ?
C61 C69 1.463(5) . ?
C62 C63 1.429(5) . ?
C62 H62 0.9500 . ?
C63 C68 1.383(5) . ?
C63 C64 1.407(5) . ?
C64 C65 1.381(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.380(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.381(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.391(5) . ?
C67 H67 0.9500 . ?
C72 C73 1.378(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.378(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.393(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.395(4) . ?
C75 C81 1.470(4) . ?
C76 H76 0.9500 . ?
C81 C82 1.353(4) . ?
C81 C89 1.464(4) . ?
C82 C83 1.437(5) . ?
C82 H82 0.9500 . ?
C83 C88 1.383(5) . ?
C83 C84 1.410(5) . ?
C84 C85 1.368(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.394(6) . ?
C85 H85 0.9500 . ?
C86 C87 1.379(5) . ?
C86 H86 0.9500 . ?
C87 C88 1.388(5) . ?
C87 H87 0.9500 . ?
