#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:37:18 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277089 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/73/1567314.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_1567314
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            'C55 H39 F10 Ir N4 O4 P'
_chemical_formula_weight         1233.07
_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-2018/3
_audit_update_record
;
2021-12-06 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                79.1600(10)
_cell_angle_beta                 81.9480(10)
_cell_angle_gamma                71.9530(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0293(3)
_cell_length_b                   13.6426(3)
_cell_length_c                   15.8219(3)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.63
_cell_volume                     2415.43(9)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0204
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31358
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.787
_exptl_absorpt_coefficient_mu    2.889
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       Block
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.740
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.420
_refine_diff_density_max         1.408
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         9804
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0274P)²+4.6309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0584
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9473
_reflns_number_total             9804
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02909j2.cif
_cod_data_source_block           4a
_cod_depositor_comments
'Adding full bibliography for 1567313--1567315.cif.'
_cod_database_code               1567314
_shelx_shelxl_version_number     2018/3
_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   0.224
_shelx_estimated_absorpt_t_max   0.377
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
P1S P 0.49837(7) 0.32457(6) 0.65458(5) 0.02499(16) Uani 1 1 d . . . . .
Ir1 Ir 0.72932(2) 0.63548(2) 0.79370(2) 0.01469(4) Uani 1 1 d . . . . .
F1 F 0.56679(19) 0.50028(15) 1.11930(11) 0.0374(4) Uani 1 1 d . . . . .
F2 F 0.5077(2) 0.85803(15) 1.03929(13) 0.0421(5) Uani 1 1 d . . . . .
F3 F 1.06761(18) 0.76721(16) 0.88936(13) 0.0382(5) Uani 1 1 d . . . . .
F4 F 1.12868(17) 0.40837(15) 0.91975(14) 0.0395(5) Uani 1 1 d . . . . .
O1 O 0.28001(19) 0.71997(19) 0.59781(14) 0.0327(5) Uani 1 1 d . . . . .
O2 O 0.1253(2) 0.7564(2) 0.69678(16) 0.0471(7) Uani 1 1 d . . . . .
O3 O -0.0894(2) 0.8474(2) 0.62278(18) 0.0444(6) Uani 1 1 d . . . . .
O4 O -0.0831(2) 0.91463(18) 0.48482(17) 0.0387(6) Uani 1 1 d . . . . .
N1 N 0.6657(2) 0.79392(18) 0.78768(15) 0.0193(5) Uani 1 1 d . . . . .
N2 N 0.7954(2) 0.47610(17) 0.82098(14) 0.0185(4) Uani 1 1 d . . . . .
N3 N 0.8901(2) 0.62550(18) 0.61792(15) 0.0202(5) Uani 1 1 d . . . . .
N4 N 0.5691(2) 0.64479(17) 0.73793(14) 0.0173(4) Uani 1 1 d . . . . .
F1S F 0.5935(2) 0.2905(3) 0.72291(16) 0.0818(10) Uani 1 1 d . . . . .
F2S F 0.4052(2) 0.3571(2) 0.58562(15) 0.0600(7) Uani 1 1 d . . . . .
F3S F 0.4244(2) 0.2581(2) 0.71616(19) 0.0695(8) Uani 1 1 d . . . . .
F4S F 0.5739(2) 0.3903(2) 0.59221(18) 0.0625(7) Uani 1 1 d . . . . .
F5S F 0.5696(2) 0.22618(18) 0.60902(16) 0.0537(6) Uani 1 1 d . . . . .
F6S F 0.4281(2) 0.42116(19) 0.70098(16) 0.0545(6) Uani 1 1 d . . . . .
C12 C 0.6728(3) 0.8630(2) 0.71581(19) 0.0244(6) Uani 1 1 d . . . . .
H12 H 0.705516 0.837353 0.663217 0.029 Uiso 1 1 calc R U . . .
C13 C 0.6348(3) 0.9688(3) 0.7151(2) 0.0352(7) Uani 1 1 d . . . . .
H13 H 0.639800 1.015460 0.662887 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5890(3) 1.0062(3) 0.7919(3) 0.0423(9) Uani 1 1 d . . . . .
H14 H 0.563987 1.079083 0.793547 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5799(3) 0.9363(3) 0.8660(2) 0.0367(8) Uani 1 1 d . . . . .
H15 H 0.548817 0.961402 0.919084 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6159(3) 0.8299(2) 0.86376(19) 0.0231(6) Uani 1 1 d . . . . .
C21 C 0.6465(2) 0.6441(2) 0.91530(16) 0.0176(5) Uani 1 1 d . . . . .
C22 C 0.6324(2) 0.5613(2) 0.97821(17) 0.0201(5) Uani 1 1 d . . . . .
H22 H 0.659446 0.491869 0.965908 0.024 Uiso 1 1 calc R U . . .
C23 C 0.5788(3) 0.5817(2) 1.05844(18) 0.0250(6) Uani 1 1 d . . . . .
C24 C 0.5374(3) 0.6801(3) 1.08075(19) 0.0295(7) Uani 1 1 d . . . . .
H24 H 0.501598 0.691664 1.136869 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5507(3) 0.7607(2) 1.0175(2) 0.0274(6) Uani 1 1 d . . . . .
C26 C 0.6039(2) 0.7470(2) 0.93508(18) 0.0211(5) Uani 1 1 d . . . . .
C32 C 0.7396(3) 0.4086(2) 0.80961(18) 0.0222(6) Uani 1 1 d . . . . .
H32 H 0.665645 0.435244 0.786174 0.027 Uiso 1 1 calc R U . . .
C33 C 0.7861(3) 0.3021(2) 0.8308(2) 0.0301(7) Uani 1 1 d . . . . .
H33 H 0.745365 0.255969 0.821613 0.036 Uiso 1 1 calc R U . . .
C34 C 0.8933(3) 0.2637(2) 0.8658(2) 0.0364(8) Uani 1 1 d . . . . .
H34 H 0.927561 0.190665 0.880418 0.044 Uiso 1 1 calc R U . . .
C35 C 0.9498(3) 0.3324(2) 0.8793(2) 0.0318(7) Uani 1 1 d . . . . .
H35 H 1.022785 0.306599 0.904193 0.038 Uiso 1 1 calc R U . . .
C36 C 0.9006(2) 0.4394(2) 0.85677(18) 0.0220(6) Uani 1 1 d . . . . .
C41 C 0.8792(2) 0.6249(2) 0.84354(16) 0.0195(5) Uani 1 1 d . . . . .
C42 C 0.9203(3) 0.7079(2) 0.85069(18) 0.0228(6) Uani 1 1 d . . . . .
H42 H 0.874802 0.777945 0.834358 0.027 Uiso 1 1 calc R U . . .
C43 C 1.0281(3) 0.6862(2) 0.88191(19) 0.0269(6) Uani 1 1 d . . . . .
C44 C 1.0995(3) 0.5868(3) 0.9055(2) 0.0299(7) Uani 1 1 d . . . . .
H44 H 1.173752 0.574496 0.926197 0.036 Uiso 1 1 calc R U . . .
C45 C 1.0577(3) 0.5061(2) 0.89751(19) 0.0266(6) Uani 1 1 d . . . . .
C46 C 0.9492(2) 0.5216(2) 0.86772(17) 0.0207(5) Uani 1 1 d . . . . .
C50 C 0.8248(2) 0.6327(2) 0.67858(18) 0.0197(5) Uani 1 1 d . . . . .
C51 C 0.9794(2) 0.6167(2) 0.55049(17) 0.0195(5) Uani 1 1 d . . . . .
C52 C 1.0940(3) 0.5642(2) 0.57080(18) 0.0218(6) Uani 1 1 d . . . . .
C53 C 1.1821(3) 0.5596(2) 0.50311(19) 0.0249(6) Uani 1 1 d . . . . .
H53 H 1.261417 0.524707 0.514282 0.030 Uiso 1 1 calc R U . . .
C54 C 1.1555(3) 0.6053(2) 0.41988(19) 0.0268(6) Uani 1 1 d . . . . .
H54 H 1.216918 0.602332 0.374705 0.032 Uiso 1 1 calc R U . . .
C55 C 1.0402(3) 0.6553(2) 0.40153(18) 0.0262(6) Uani 1 1 d . . . . .
H55 H 1.023573 0.685155 0.343751 0.031 Uiso 1 1 calc R U . . .
C56 C 0.9488(3) 0.6624(2) 0.46654(18) 0.0219(6) Uani 1 1 d . . . . .
C57 C 1.1207(3) 0.5163(3) 0.66205(19) 0.0295(7) Uani 1 1 d . . . . .
H57A H 1.096530 0.570999 0.698802 0.044 Uiso 1 1 calc R U . . .
H57B H 1.205129 0.481930 0.663572 0.044 Uiso 1 1 calc R U . . .
H57C H 1.077702 0.464860 0.683271 0.044 Uiso 1 1 calc R U . . .
C58 C 0.8237(3) 0.7176(3) 0.4491(2) 0.0314(7) Uani 1 1 d . . . . .
H58A H 0.819933 0.747535 0.387869 0.047 Uiso 1 1 calc R U . . .
H58B H 0.791816 0.773509 0.484479 0.047 Uiso 1 1 calc R U . . .
H58C H 0.777492 0.667920 0.463678 0.047 Uiso 1 1 calc R U . . .
C62 C 0.5736(3) 0.6159(2) 0.66021(17) 0.0218(6) Uani 1 1 d . . . . .
H62 H 0.647675 0.579048 0.635069 0.026 Uiso 1 1 calc R U . . .
C63 C 0.4768(3) 0.6369(2) 0.61560(18) 0.0235(6) Uani 1 1 d . . . . .
H63 H 0.483628 0.614350 0.561311 0.028 Uiso 1 1 calc R U . . .
C64 C 0.3692(3) 0.6914(2) 0.65135(18) 0.0225(6) Uani 1 1 d . . . . .
C65 C 0.3607(3) 0.7183(2) 0.73258(19) 0.0250(6) Uani 1 1 d . . . . .
H65 H 0.286995 0.752569 0.759847 0.030 Uiso 1 1 calc R U . . .
C66 C 0.4629(2) 0.6937(2) 0.77282(18) 0.0217(6) Uani 1 1 d . . . . .
H66 H 0.457522 0.712577 0.828393 0.026 Uiso 1 1 calc R U . . .
C70 C 0.1643(3) 0.7637(3) 0.6231(2) 0.0309(7) Uani 1 1 d . . . . .
C71 C 0.1003(3) 0.8181(2) 0.5457(2) 0.0296(7) Uani 1 1 d . . . . .
C72 C 0.1584(3) 0.8312(2) 0.4669(2) 0.0310(7) Uani 1 1 d . . . . .
H72 H 0.241237 0.802355 0.460376 0.037 Uiso 1 1 calc R U . . .
C73 C 0.0975(3) 0.8874(2) 0.3934(2) 0.0337(7) Uani 1 1 d . . . . .
C74 C -0.0232(3) 0.9285(3) 0.4042(2) 0.0377(8) Uani 1 1 d . . . . .
C76 C -0.0276(3) 0.8587(3) 0.5574(2) 0.0337(7) Uani 1 1 d . . . . .
C82 C -0.0889(4) 0.9846(3) 0.3377(3) 0.0514(10) Uani 1 1 d . . . . .
H82 H -0.171872 1.010959 0.346600 0.062 Uiso 1 1 calc R U . . .
C83 C -0.0302(4) 1.0020(3) 0.2563(3) 0.0583(12) Uani 1 1 d . . . . .
H83 H -0.073652 1.041897 0.209326 0.070 Uiso 1 1 calc R U . . .
C84 C 0.0905(4) 0.9619(3) 0.2429(3) 0.0531(10) Uani 1 1 d . . . . .
H84 H 0.129453 0.974306 0.187207 0.064 Uiso 1 1 calc R U . . .
C85 C 0.1539(4) 0.9039(3) 0.3109(2) 0.0417(8) Uani 1 1 d . . . . .
H85 H 0.236499 0.875002 0.301516 0.050 Uiso 1 1 calc R U . . .
C4S C 0.8025(8) 1.0035(5) 1.0231(5) 0.151(3) Uani 1 1 d D U . . .
H4S H 0.837071 1.031553 0.970175 0.181 Uiso 1 1 calc R U . . .
C5S C 0.7540(6) 1.0684(6) 1.0850(4) 0.1137(19) Uani 1 1 d D U . . .
H5S H 0.753588 1.139423 1.075046 0.136 Uiso 1 1 calc R U . . .
C6S C 0.7063(6) 1.0242(4) 1.1623(4) 0.1007(17) Uani 1 1 d D U . . .
H6S H 0.667754 1.067637 1.204415 0.121 Uiso 1 1 calc R U . . .
C7S C 0.7124(6) 0.9191(4) 1.1806(4) 0.1015(17) Uani 1 1 d D U . . .
H7S H 0.688859 0.888346 1.236489 0.122 Uiso 1 1 calc R U . . .
C8S C 0.7544(5) 0.8610(5) 1.1135(4) 0.1058(17) Uani 1 1 d D U . . .
H8S H 0.749645 0.791538 1.122128 0.127 Uiso 1 1 calc R U . . .
C9S C 0.8032(7) 0.8998(5) 1.0343(5) 0.134(2) Uani 1 1 d D U . . .
H9S H 0.835281 0.857709 0.990224 0.161 Uiso 1 1 calc R U . . .
C1S C 0.4521(7) -0.0596(4) 0.5651(4) 0.066(2) Uani 0.678(13) 1 d D U P A 1
H1S H 0.417091 -0.101869 0.608467 0.080 Uiso 0.678(13) 1 calc R U P A 1
C2S C 0.4272(8) 0.0457(4) 0.5702(4) 0.082(2) Uani 0.678(13) 1 d D U P A 1
H2S H 0.381236 0.075390 0.618090 0.099 Uiso 0.678(13) 1 calc R U P A 1
C1SA C 0.4144(7) -0.0573(7) 0.5334(10) 0.061(3) Uani 0.322(13) 1 d D U P A 2
H1SA H 0.356987 -0.092926 0.553682 0.073 Uiso 0.322(13) 1 calc R U P A 2
C2SA C 0.3952(8) 0.0481(7) 0.5353(11) 0.065(2) Uani 0.322(13) 1 d D U P A 2
H2SA H 0.322185 0.084399 0.562109 0.078 Uiso 0.322(13) 1 calc R U P A 2
C3S C 0.4735(4) 0.1051(3) 0.5014(3) 0.0622(11) Uani 1 1 d D U . . .
H3S H 0.453832 0.178368 0.499808 0.075 Uiso 1 1 calc R U . A 1
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
F3S P1S F6S 88.71(15) . . ?
F3S P1S F2S 90.59(16) . . ?
F6S P1S F2S 90.86(14) . . ?
F3S P1S F1S 89.67(18) . . ?
F6S P1S F1S 90.08(15) . . ?
F2S P1S F1S 179.03(15) . . ?
F3S P1S F4S 179.33(16) . . ?
F6S P1S F4S 91.94(14) . . ?
F2S P1S F4S 89.55(15) . . ?
F1S P1S F4S 90.19(18) . . ?
F3S P1S F5S 90.78(15) . . ?
F6S P1S F5S 179.22(15) . . ?
F2S P1S F5S 89.73(14) . . ?
F1S P1S F5S 89.33(15) . . ?
F4S P1S F5S 88.56(14) . . ?
C50 Ir1 C41 86.08(11) . . ?
C50 Ir1 C21 173.43(10) . . ?
C41 Ir1 C21 87.85(10) . . ?
C50 Ir1 N1 97.92(10) . . ?
C41 Ir1 N1 94.29(10) . . ?
C21 Ir1 N1 80.02(10) . . ?
C50 Ir1 N2 89.53(10) . . ?
C41 Ir1 N2 80.30(10) . . ?
C21 Ir1 N2 91.93(10) . . ?
N1 Ir1 N2 170.51(9) . . ?
C50 Ir1 N4 93.01(9) . . ?
C41 Ir1 N4 178.85(10) . . ?
C21 Ir1 N4 93.09(9) . . ?
N1 Ir1 N4 86.53(9) . . ?
N2 Ir1 N4 99.00(9) . . ?
C70 O1 C64 124.3(2) . . ?
C76 O4 C74 122.8(3) . . ?
C12 N1 C16 119.2(2) . . ?
C12 N1 Ir1 124.5(2) . . ?
C16 N1 Ir1 116.32(18) . . ?
C32 N2 C36 119.7(2) . . ?
C32 N2 Ir1 124.22(19) . . ?
C36 N2 Ir1 115.99(18) . . ?
C50 N3 C51 173.2(3) . . ?
C66 N4 C62 116.8(2) . . ?
C66 N4 Ir1 121.26(18) . . ?
C62 N4 Ir1 121.15(18) . . ?
N1 C12 C13 122.9(3) . . ?
C12 C13 C14 118.6(3) . . ?
C15 C14 C13 119.2(3) . . ?
C14 C15 C16 120.6(3) . . ?
N1 C16 C15 119.4(3) . . ?
N1 C16 C26 113.6(2) . . ?
C15 C16 C26 126.9(3) . . ?
C22 C21 C26 119.2(2) . . ?
C22 C21 Ir1 127.1(2) . . ?
C26 C21 Ir1 113.61(19) . . ?
C23 C22 C21 119.1(3) . . ?
F1 C23 C24 117.9(3) . . ?
F1 C23 C22 118.4(3) . . ?
C24 C23 C22 123.7(3) . . ?
C25 C24 C23 116.4(3) . . ?
F2 C25 C24 116.2(3) . . ?
F2 C25 C26 120.2(3) . . ?
C24 C25 C26 123.6(3) . . ?
C25 C26 C21 118.1(3) . . ?
C25 C26 C16 126.2(3) . . ?
C21 C26 C16 115.7(2) . . ?
N2 C32 C33 122.2(3) . . ?
C32 C33 C34 118.7(3) . . ?
C35 C34 C33 119.4(3) . . ?
C34 C35 C36 120.4(3) . . ?
N2 C36 C35 119.6(3) . . ?
N2 C36 C46 113.7(2) . . ?
C35 C36 C46 126.7(3) . . ?
C42 C41 C46 119.3(3) . . ?
C42 C41 Ir1 126.4(2) . . ?
C46 C41 Ir1 114.2(2) . . ?
C43 C42 C41 118.7(3) . . ?
F3 C43 C44 117.6(3) . . ?
F3 C43 C42 118.6(3) . . ?
C44 C43 C42 123.8(3) . . ?
C45 C44 C43 116.6(3) . . ?
F4 C45 C44 116.5(3) . . ?
F4 C45 C46 120.5(3) . . ?
C44 C45 C46 123.0(3) . . ?
C45 C46 C41 118.6(3) . . ?
C45 C46 C36 125.7(3) . . ?
C41 C46 C36 115.8(2) . . ?
N3 C50 Ir1 172.3(2) . . ?
C52 C51 N3 118.0(2) . . ?
C52 C51 C56 123.8(3) . . ?
N3 C51 C56 118.2(2) . . ?
C53 C52 C51 117.0(3) . . ?
C53 C52 C57 121.9(3) . . ?
C51 C52 C57 121.1(3) . . ?
C54 C53 C52 120.8(3) . . ?
C53 C54 C55 120.8(3) . . ?
C54 C55 C56 120.9(3) . . ?
C55 C56 C51 116.7(3) . . ?
C55 C56 C58 122.2(3) . . ?
C51 C56 C58 121.1(3) . . ?
N4 C62 C63 123.4(3) . . ?
C62 C63 C64 118.5(3) . . ?
O1 C64 C63 114.5(3) . . ?
O1 C64 C65 125.9(3) . . ?
C63 C64 C65 119.5(3) . . ?
C66 C65 C64 117.9(3) . . ?
N4 C66 C65 123.8(3) . . ?
O2 C70 O1 122.9(3) . . ?
O2 C70 C71 127.7(3) . . ?
O1 C70 C71 109.4(3) . . ?
C72 C71 C76 120.7(3) . . ?
C72 C71 C70 121.2(3) . . ?
C76 C71 C70 118.1(3) . . ?
C71 C72 C73 121.2(3) . . ?
C74 C73 C85 118.3(3) . . ?
C74 C73 C72 118.5(3) . . ?
C85 C73 C72 123.2(3) . . ?
C82 C74 C73 122.7(4) . . ?
C82 C74 O4 116.9(4) . . ?
C73 C74 O4 120.5(3) . . ?
O3 C76 O4 116.8(3) . . ?
O3 C76 C71 127.0(3) . . ?
O4 C76 C71 116.2(3) . . ?
C74 C82 C83 117.9(4) . . ?
C84 C83 C82 121.0(4) . . ?
C85 C84 C83 119.7(4) . . ?
C84 C85 C73 120.4(4) . . ?
C5S C4S C9S 123.7(8) . . ?
C6S C5S C4S 116.5(7) . . ?
C7S C6S C5S 122.8(7) . . ?
C6S C7S C8S 117.0(6) . . ?
C7S C8S C9S 123.0(7) . . ?
C8S C9S C4S 116.3(7) . . ?
C2S C1S C3S 122.2(5) . 2_656 ?
C3S C2S C1S 116.2(5) . . ?
C3S C1SA C2SA 112.7(8) 2_656 . ?
C1SA C2SA C3S 125.8(9) . . ?
C2S C3S C1SA 116.2(6) . 2_656 ?
C2S C3S C1S 121.5(4) . 2_656 ?
C1SA C3S C2SA 121.4(4) 2_656 . ?
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
P1S F3S 1.578(2) . ?
P1S F6S 1.578(2) . ?
P1S F2S 1.579(2) . ?
P1S F1S 1.588(2) . ?
P1S F4S 1.589(2) . ?
P1S F5S 1.592(2) . ?
Ir1 C50 2.013(3) . ?
Ir1 C41 2.022(3) . ?
Ir1 C21 2.045(3) . ?
Ir1 N1 2.046(2) . ?
Ir1 N2 2.054(2) . ?
Ir1 N4 2.190(2) . ?
F1 C23 1.356(3) . ?
F2 C25 1.358(3) . ?
F3 C43 1.361(3) . ?
F4 C45 1.354(3) . ?
O1 C70 1.369(4) . ?
O1 C64 1.375(3) . ?
O2 C70 1.192(4) . ?
O3 C76 1.200(4) . ?
O4 C76 1.385(4) . ?
O4 C74 1.385(5) . ?
N1 C12 1.344(4) . ?
N1 C16 1.374(4) . ?
N2 C32 1.345(4) . ?
N2 C36 1.369(4) . ?
N3 C50 1.151(4) . ?
N3 C51 1.398(3) . ?
N4 C66 1.339(4) . ?
N4 C62 1.350(3) . ?
C12 C13 1.371(4) . ?
C13 C14 1.382(5) . ?
C14 C15 1.380(5) . ?
C15 C16 1.387(4) . ?
C16 C26 1.466(4) . ?
C21 C22 1.394(4) . ?
C21 C26 1.416(4) . ?
C22 C23 1.377(4) . ?
C23 C24 1.375(4) . ?
C24 C25 1.374(4) . ?
C25 C26 1.389(4) . ?
C32 C33 1.380(4) . ?
C33 C34 1.384(5) . ?
C34 C35 1.377(5) . ?
C35 C36 1.391(4) . ?
C36 C46 1.463(4) . ?
C41 C42 1.396(4) . ?
C41 C46 1.412(4) . ?
C42 C43 1.379(4) . ?
C43 C44 1.376(4) . ?
C44 C45 1.375(5) . ?
C45 C46 1.391(4) . ?
C51 C52 1.394(4) . ?
C51 C56 1.404(4) . ?
C52 C53 1.393(4) . ?
C52 C57 1.503(4) . ?
C53 C54 1.382(4) . ?
C54 C55 1.388(4) . ?
C55 C56 1.390(4) . ?
C56 C58 1.498(4) . ?
C62 C63 1.373(4) . ?
C63 C64 1.380(4) . ?
C64 C65 1.384(4) . ?
C65 C66 1.383(4) . ?
C70 C71 1.487(4) . ?
C71 C72 1.350(5) . ?
C71 C76 1.463(5) . ?
C72 C73 1.426(5) . ?
C73 C74 1.384(5) . ?
C73 C85 1.397(5) . ?
C74 C82 1.369(5) . ?
C82 C83 1.395(7) . ?
C83 C84 1.385(7) . ?
C84 C85 1.378(5) . ?
C4S C5S 1.3894(10) . ?
C4S C9S 1.3900(10) . ?
C5S C6S 1.3890(10) . ?
C6S C7S 1.3887(10) . ?
C7S C8S 1.3889(10) . ?
C8S C9S 1.3895(10) . ?
C1S C2S 1.3892(10) . ?
C1S C3S 1.3899(10) 2_656 ?
C2S C3S 1.3883(10) . ?
C1SA C3S 1.3890(10) 2_656 ?
C1SA C2SA 1.3895(10) . ?
C2SA C3S 1.3904(10) . ?
