#------------------------------------------------------------------------------
#$Date: 2025-12-05 01:43:55 +0100 (Fri 05 de Dec de 2025) $
#$Revision: 304041 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/99/7719976.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_7719976
loop_
_publ_author_name
'Talavera, Maria'
'Gómez, Antonio'
'Otero, Nicolás'
'Peña-Gallego, Ángeles'
'Bolaño, Sandra'
_publ_section_title
;
 Unprecedented 1,2-mesityl shift for the synthesis of iridafurans
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02755A
_journal_year                    2026
_chemical_formula_sum            'C47 H59 Cl2 F6 Ir O P2'
_chemical_formula_weight         1078.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2025-11-13 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.899(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0383(12)
_cell_length_b                   19.3462(13)
_cell_length_c                   18.1476(14)
_cell_measurement_reflns_used    9687
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.34
_cell_volume                     4573.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            92957
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.478
_diffrn_reflns_theta_min         1.885
_diffrn_source                   'Incoatec high brillance I\muS microsource'
_exptl_absorpt_coefficient_mu    3.166
_exptl_absorpt_correction_T_max  0.4920
_exptl_absorpt_correction_T_min  0.2983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.038
_refine_diff_density_max         2.117
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         11471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0588P)²+19.1427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8396
_reflns_number_total             11471
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02755a1.cif
_cod_data_source_block           32106501_0m_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719976
_shelx_shelxl_version_number     2019/2
_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   0.646
_shelx_estimated_absorpt_t_max   0.889
loop_
_space_group_symop_operation_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_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
Cl1 Cl 0.6627(2) 1.02901(12) 0.41155(14) 0.0799(6) Uani 1 1 d . . . . .
Ir1A Ir 0.70841(13) 0.79274(6) 0.66641(8) 0.03090(19) Uani 0.897(18) 1 d . . P A
1
Ir1B Ir 0.728(3) 0.8049(18) 0.6639(9) 0.048(4) Uani 0.103(18) 1 d . . P A 2
P1 P 0.56204(15) 0.80467(9) 0.55629(10) 0.0457(4) Uani 1 1 d . . . . .
F1 F 0.4090(5) 0.9115(3) 0.3218(3) 0.0931(17) Uani 1 1 d . . . . .
O1 O 0.7741(3) 0.73280(19) 0.6014(2) 0.0376(9) Uani 1 1 d . . . . .
C1 C 0.8480(6) 0.8603(3) 0.7263(4) 0.0497(17) Uani 1 1 d . . . . .
Cl2 Cl 0.7573(2) 0.89637(14) 0.4186(2) 0.1033(9) Uani 1 1 d . . . . .
C2 C 0.7630(6) 0.9039(3) 0.6981(4) 0.0436(15) Uani 1 1 d . . . . .
F3 F 0.3307(7) 0.7952(3) 0.1969(4) 0.134(3) Uani 1 1 d . . . . .
C3 C 0.6918(5) 0.8824(3) 0.7351(3) 0.0392(14) Uani 1 1 d . . . . .
F4 F 0.4890(5) 0.8290(4) 0.2759(5) 0.120(2) Uani 1 1 d . . . . .
C4 C 0.7380(6) 0.8270(3) 0.7876(3) 0.0419(15) Uani 1 1 d . . . . .
F5 F 0.3685(6) 0.8060(3) 0.3249(4) 0.117(2) Uani 1 1 d . . . . .
C5 C 0.8346(6) 0.8124(3) 0.7811(4) 0.0469(16) Uani 1 1 d . . . . .
C6 C 0.9382(7) 0.8627(5) 0.7023(6) 0.076(3) Uani 1 1 d . . . . .
H6A H 0.915755 0.875985 0.646277 0.113 Uiso 1 1 calc R U . . .
H6B H 0.970724 0.817085 0.709856 0.113 Uiso 1 1 calc R U . . .
H6C H 0.987693 0.896782 0.734996 0.113 Uiso 1 1 calc R U . . .
C7 C 0.7519(7) 0.9677(4) 0.6480(5) 0.064(2) Uani 1 1 d . . . . .
H7A H 0.794201 1.004885 0.680687 0.096 Uiso 1 1 calc R U . . .
H7B H 0.679816 0.982153 0.626497 0.096 Uiso 1 1 calc R U . . .
H7C H 0.774482 0.957474 0.604135 0.096 Uiso 1 1 calc R U . . .
C8 C 0.5969(6) 0.9201(4) 0.7302(4) 0.0541(18) Uani 1 1 d . . . . .
H8A H 0.563339 0.939343 0.676749 0.081 Uiso 1 1 calc R U . . .
H8B H 0.615021 0.957651 0.769246 0.081 Uiso 1 1 calc R U . . .
H8C H 0.549893 0.888029 0.741360 0.081 Uiso 1 1 calc R U . . .
C9 C 0.6936(7) 0.7923(3) 0.8409(4) 0.057(2) Uani 1 1 d . . . . .
H9A H 0.618665 0.797077 0.818542 0.085 Uiso 1 1 calc R U . . .
H9B H 0.720965 0.813855 0.893502 0.085 Uiso 1 1 calc R U . . .
H9C H 0.711844 0.743160 0.845552 0.085 Uiso 1 1 calc R U . . .
C00P C 1.0048(5) 0.6026(3) 0.4736(3) 0.0344(12) Uani 1 1 d . . . . .
F010 F 0.2587(6) 0.8770(4) 0.2382(5) 0.134(3) Uani 1 1 d . . . . .
C10 C 0.9115(7) 0.7600(4) 0.8291(5) 0.077(3) Uani 1 1 d . . . . .
H10A H 0.946879 0.740084 0.796597 0.115 Uiso 1 1 calc R U . . .
H10B H 0.876244 0.723319 0.846123 0.115 Uiso 1 1 calc R U . . .
H10C H 0.961785 0.782509 0.875841 0.115 Uiso 1 1 calc R U . . .
C11 C 0.6645(5) 0.6963(3) 0.6786(3) 0.0326(12) Uani 1 1 d . . . . .
H11 H 0.621197 0.687596 0.707189 0.039 Uiso 1 1 calc R U . A 1
C12 C 0.6977(4) 0.6438(3) 0.6452(3) 0.0304(11) Uani 1 1 d . . . . .
C13 C 0.7560(4) 0.6683(3) 0.5989(3) 0.0289(11) Uani 1 1 d . . . . .
C21 C 0.7899(4) 0.6240(3) 0.5474(3) 0.0305(11) Uani 1 1 d . . . . .
C22 C 0.7218(5) 0.5744(3) 0.5006(3) 0.0331(12) Uani 1 1 d . . . . .
H22 H 0.658807 0.566600 0.507467 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7439(5) 0.5364(3) 0.4442(3) 0.0355(12) Uani 1 1 d . . . . .
H23 H 0.695837 0.503400 0.412555 0.043 Uiso 1 1 calc R U . . .
C24 C 0.8357(5) 0.5462(2) 0.4337(3) 0.0321(12) Uani 1 1 d . . . . .
C25 C 0.8598(5) 0.5074(3) 0.3744(3) 0.0385(14) Uani 1 1 d . . . . .
H25 H 0.811359 0.475356 0.341416 0.046 Uiso 1 1 calc R U . . .
C26 C 0.9498(5) 0.5166(3) 0.3658(4) 0.0436(15) Uani 1 1 d . . . . .
H26 H 0.963612 0.491010 0.326184 0.052 Uiso 1 1 calc R U . . .
C27 C 1.0253(5) 0.5635(3) 0.4143(4) 0.0411(14) Uani 1 1 d . . . . .
C28 C 1.1199(6) 0.5736(4) 0.4059(4) 0.0528(18) Uani 1 1 d . . . . .
H28 H 1.133540 0.549612 0.365265 0.063 Uiso 1 1 calc R U . . .
C29 C 1.1936(6) 0.6176(4) 0.4556(5) 0.0559(18) Uani 1 1 d . . . . .
H29 H 1.257663 0.622752 0.449639 0.067 Uiso 1 1 calc R U . . .
C30 C 1.1741(6) 0.6539(4) 0.5135(4) 0.0518(17) Uani 1 1 d . . . . .
H30 H 1.225415 0.683767 0.547608 0.062 Uiso 1 1 calc R U . . .
C31 C 1.0791(5) 0.6478(3) 0.5235(4) 0.0404(13) Uani 1 1 d . . . . .
C32 C 1.0566(5) 0.6841(3) 0.5835(4) 0.0430(14) Uani 1 1 d . . . . .
H32 H 1.107378 0.713418 0.618943 0.052 Uiso 1 1 calc R U . . .
C33 C 0.9659(5) 0.6779(3) 0.5911(4) 0.0430(14) Uani 1 1 d . . . . .
H33 H 0.953762 0.703491 0.631364 0.052 Uiso 1 1 calc R U . . .
C34 C 0.8858(5) 0.6334(3) 0.5401(3) 0.0318(11) Uani 1 1 d . . . . .
C35 C 0.9089(4) 0.5943(3) 0.4822(3) 0.0320(12) Uani 1 1 d . . . . .
C41 C 0.6837(5) 0.5692(3) 0.6604(3) 0.0339(13) Uani 1 1 d . . . . .
C42 C 0.5865(5) 0.5377(3) 0.6283(3) 0.0403(14) Uani 1 1 d . . . . .
C43 C 0.5772(6) 0.4691(3) 0.6471(4) 0.0455(16) Uani 1 1 d . . . . .
H43 H 0.511952 0.447354 0.624850 0.055 Uiso 1 1 calc R U . . .
C44 C 0.6592(6) 0.4315(3) 0.6968(4) 0.0477(17) Uani 1 1 d . . . . .
C45 C 0.7544(5) 0.4639(3) 0.7289(4) 0.0418(14) Uani 1 1 d . . . . .
H45 H 0.811596 0.438529 0.763344 0.050 Uiso 1 1 calc R U . . .
C46 C 0.7681(5) 0.5327(3) 0.7116(3) 0.0378(13) Uani 1 1 d . . . . .
C47 C 0.4939(5) 0.5755(3) 0.5718(4) 0.0469(15) Uani 1 1 d . . . . .
H47A H 0.515257 0.606576 0.538230 0.070 Uiso 1 1 calc R U . . .
H47B H 0.461985 0.602454 0.602202 0.070 Uiso 1 1 calc R U . . .
H47C H 0.444230 0.541909 0.538357 0.070 Uiso 1 1 calc R U . . .
C48 C 0.6485(7) 0.3569(3) 0.7167(5) 0.066(2) Uani 1 1 d . . . . .
H48A H 0.576333 0.342999 0.692485 0.099 Uiso 1 1 calc R U . . .
H48B H 0.672333 0.351471 0.774471 0.099 Uiso 1 1 calc R U . . .
H48C H 0.690011 0.327732 0.696055 0.099 Uiso 1 1 calc R U . . .
C49 C 0.8717(5) 0.5658(3) 0.7492(4) 0.0441(15) Uani 1 1 d . . . . .
H49A H 0.897338 0.578956 0.707816 0.066 Uiso 1 1 calc R U . . .
H49B H 0.919395 0.533077 0.785830 0.066 Uiso 1 1 calc R U . . .
H49C H 0.865930 0.607164 0.778529 0.066 Uiso 1 1 calc R U . . .
C51 C 0.5598(7) 0.7529(4) 0.4727(4) 0.064(2) Uani 1 1 d . . . . .
H51A H 0.494389 0.759821 0.428232 0.095 Uiso 1 1 calc R U . . .
H51B H 0.567368 0.703992 0.487896 0.095 Uiso 1 1 calc R U . . .
H51C H 0.616460 0.766819 0.456794 0.095 Uiso 1 1 calc R U . . .
C52 C 0.4468(6) 0.7831(4) 0.5731(5) 0.065(2) Uani 1 1 d . . . . .
H52A H 0.387105 0.788635 0.523504 0.098 Uiso 1 1 calc R U . . .
H52B H 0.439837 0.813965 0.613651 0.098 Uiso 1 1 calc R U . . .
H52C H 0.450756 0.735139 0.591234 0.098 Uiso 1 1 calc R U . . .
C53 C 0.5340(7) 0.8905(4) 0.5116(4) 0.067(2) Uani 1 1 d . . . . .
H53A H 0.594776 0.908528 0.503698 0.101 Uiso 1 1 calc R U . . .
H53B H 0.515588 0.921576 0.546825 0.101 Uiso 1 1 calc R U . . .
H53C H 0.476657 0.887532 0.460236 0.101 Uiso 1 1 calc R U . . .
C61 C 0.1571(15) 0.8473(7) 0.3822(11) 0.153(7) Uani 1 1 d . . . . .
H1A H 0.098165 0.869133 0.339832 0.184 Uiso 1 1 calc R U . . .
H1B H 0.216713 0.878357 0.392735 0.184 Uiso 1 1 calc R U . . .
C62 C 0.1315(10) 0.8455(6) 0.4594(9) 0.125(5) Uani 1 1 d . . . . .
H62A H 0.091363 0.803090 0.457836 0.150 Uiso 1 1 calc R U . . .
H62B H 0.196935 0.841495 0.505654 0.150 Uiso 1 1 calc R U . . .
C63 C 0.0754(10) 0.9036(7) 0.4728(8) 0.121(4) Uani 1 1 d . . . . .
H63A H 0.007425 0.906312 0.428904 0.145 Uiso 1 1 calc R U . . .
H63B H 0.113084 0.946779 0.472225 0.145 Uiso 1 1 calc R U . . .
C64 C 0.0608(12) 0.8985(10) 0.5489(8) 0.154(7) Uani 1 1 d . . . . .
H64A H 0.010774 0.862083 0.545316 0.230 Uiso 1 1 calc R U . . .
H64B H 0.035395 0.942765 0.560563 0.230 Uiso 1 1 calc R U . . .
H64C H 0.126417 0.887366 0.591355 0.230 Uiso 1 1 calc R U . . .
C66 C 0.1800(16) 0.7829(15) 0.350(2) 0.291(18) Uani 1 1 d . . . . .
H66A H 0.133137 0.746617 0.353505 0.436 Uiso 1 1 calc R U . . .
H66B H 0.250969 0.769184 0.380793 0.436 Uiso 1 1 calc R U . . .
H66C H 0.171182 0.789856 0.294438 0.436 Uiso 1 1 calc R U . . .
C71 C 0.6579(8) 0.9509(5) 0.3630(5) 0.075(2) Uani 1 1 d . . . . .
H71A H 0.662961 0.959735 0.310834 0.090 Uiso 1 1 calc R U . . .
H71B H 0.591280 0.928052 0.353428 0.090 Uiso 1 1 calc R U . . .
P2 P 0.3779(2) 0.85396(11) 0.25725(13) 0.0718(7) Uani 1 1 d . . . . .
F2 F 0.3776(6) 0.9066(3) 0.1942(3) 0.111(2) 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'
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'
Cl Cl 0.1484 0.1585 '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
C11 Ir1A O1 76.38(19) . . ?
C11 Ir1A C4 97.0(2) . . ?
O1 Ir1A C4 140.9(2) . . ?
C11 Ir1A C3 124.8(2) . . ?
O1 Ir1A C3 156.5(2) . . ?
C4 Ir1A C3 37.8(2) . . ?
C11 Ir1A C5 103.2(2) . . ?
O1 Ir1A C5 105.0(2) . . ?
C4 Ir1A C5 38.1(3) . . ?
C3 Ir1A C5 63.1(2) . . ?
C11 Ir1A C1 136.9(3) . . ?
O1 Ir1A C1 96.1(2) . . ?
C4 Ir1A C1 62.4(2) . . ?
C3 Ir1A C1 61.9(2) . . ?
C5 Ir1A C1 37.0(3) . . ?
C11 Ir1A P1 88.68(18) . . ?
O1 Ir1A P1 90.26(14) . . ?
C4 Ir1A P1 128.5(2) . . ?
C3 Ir1A P1 99.52(18) . . ?
C5 Ir1A P1 162.41(18) . . ?
C1 Ir1A P1 134.2(2) . . ?
C11 Ir1A C2 159.7(2) . . ?
O1 Ir1A C2 119.1(2) . . ?
C4 Ir1A C2 62.6(2) . . ?
C3 Ir1A C2 37.9(2) . . ?
C5 Ir1A C2 61.6(2) . . ?
C1 Ir1A C2 35.7(3) . . ?
P1 Ir1A C2 103.50(19) . . ?
C1 Ir1B C2 41.0(8) . . ?
C1 Ir1B O1 107.8(17) . . ?
C2 Ir1B O1 136(3) . . ?
C1 Ir1B C5 40.7(5) . . ?
C2 Ir1B C5 67.8(8) . . ?
O1 Ir1B C5 110.5(7) . . ?
C1 Ir1B C3 67.6(7) . . ?
C2 Ir1B C3 40.7(4) . . ?
O1 Ir1B C3 175.3(19) . . ?
C5 Ir1B C3 65.5(4) . . ?
C1 Ir1B C4 66.2(5) . . ?
C2 Ir1B C4 66.0(4) . . ?
O1 Ir1B C4 140.3(11) . . ?
C5 Ir1B C4 38.4(4) . . ?
C3 Ir1B C4 37.7(3) . . ?
C1 Ir1B C11 134.9(10) . . ?
C2 Ir1B C11 151.7(16) . . ?
O1 Ir1B C11 70.3(10) . . ?
C5 Ir1B C11 96.0(14) . . ?
C3 Ir1B C11 112.0(19) . . ?
C4 Ir1B C11 86.8(16) . . ?
C1 Ir1B P1 146.0(18) . . ?
C2 Ir1B P1 107.7(7) . . ?
O1 Ir1B P1 87.7(5) . . ?
C5 Ir1B P1 158.1(17) . . ?
C3 Ir1B P1 96.7(7) . . ?
C4 Ir1B P1 119.7(15) . . ?
C11 Ir1B P1 78.4(13) . . ?
C52 P1 C51 106.1(4) . . ?
C52 P1 C53 103.1(4) . . ?
C51 P1 C53 101.4(3) . . ?
C52 P1 Ir1A 113.6(3) . . ?
C51 P1 Ir1A 114.0(3) . . ?
C53 P1 Ir1A 117.1(3) . . ?
C52 P1 Ir1B 121.1(11) . . ?
C51 P1 Ir1B 113.0(4) . . ?
C53 P1 Ir1B 109.9(11) . . ?
C13 O1 Ir1B 125.9(15) . . ?
C13 O1 Ir1A 116.1(3) . . ?
C2 C1 C5 109.5(6) . . ?
C2 C1 C6 125.4(7) . . ?
C5 C1 C6 125.1(7) . . ?
C2 C1 Ir1B 71.5(6) . . ?
C5 C1 Ir1B 74.8(12) . . ?
C6 C1 Ir1B 119.5(10) . . ?
C2 C1 Ir1A 72.8(4) . . ?
C5 C1 Ir1A 69.1(4) . . ?
C6 C1 Ir1A 123.8(4) . . ?
C1 C2 C3 107.4(5) . . ?
C1 C2 C7 126.8(7) . . ?
C3 C2 C7 125.3(6) . . ?
C1 C2 Ir1B 67.5(7) . . ?
C3 C2 Ir1B 74.8(12) . . ?
C7 C2 Ir1B 129.3(8) . . ?
C1 C2 Ir1A 71.5(3) . . ?
C3 C2 Ir1A 67.9(3) . . ?
C7 C2 Ir1A 132.1(5) . . ?
C4 C3 C2 107.6(6) . . ?
C4 C3 C8 125.7(6) . . ?
C2 C3 C8 125.8(6) . . ?
C4 C3 Ir1B 74.1(8) . . ?
C2 C3 Ir1B 64.5(14) . . ?
C8 C3 Ir1B 134.9(8) . . ?
C4 C3 Ir1A 70.5(3) . . ?
C2 C3 Ir1A 74.2(3) . . ?
C8 C3 Ir1A 129.3(5) . . ?
C3 C4 C5 107.7(5) . . ?
C3 C4 C9 125.2(7) . . ?
C5 C4 C9 127.0(6) . . ?
C3 C4 Ir1A 71.7(3) . . ?
C5 C4 Ir1A 71.8(3) . . ?
C9 C4 Ir1A 123.2(4) . . ?
C3 C4 Ir1B 68.2(6) . . ?
C5 C4 Ir1B 65.8(8) . . ?
C9 C4 Ir1B 132.7(14) . . ?
C1 C5 C4 107.7(6) . . ?
C1 C5 C10 126.3(8) . . ?
C4 C5 C10 125.8(7) . . ?
C1 C5 Ir1B 64.4(15) . . ?
C4 C5 Ir1B 75.8(10) . . ?
C10 C5 Ir1B 129.0(7) . . ?
C1 C5 Ir1A 73.8(4) . . ?
C4 C5 Ir1A 70.1(3) . . ?
C10 C5 Ir1A 125.7(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C31 C00P C35 120.4(5) . . ?
C31 C00P C27 120.4(6) . . ?
C35 C00P C27 119.2(6) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Ir1A 118.6(4) . . ?
C12 C11 Ir1B 114.6(7) . . ?
C12 C11 H11 120.7 . . ?
Ir1A C11 H11 120.7 . . ?
C11 C12 C13 112.2(5) . . ?
C11 C12 C41 123.4(5) . . ?
C13 C12 C41 124.2(4) . . ?
O1 C13 C12 116.6(4) . . ?
O1 C13 C21 119.1(4) . . ?
C12 C13 C21 124.2(4) . . ?
C22 C21 C34 119.4(5) . . ?
C22 C21 C13 118.4(5) . . ?
C34 C21 C13 122.0(5) . . ?
C23 C22 C21 121.5(5) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C35 120.0(5) . . ?
C23 C24 C25 121.1(5) . . ?
C35 C24 C25 118.9(5) . . ?
C26 C25 C24 120.6(6) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 121.8(5) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C28 C27 C26 122.5(6) . . ?
C28 C27 C00P 118.1(6) . . ?
C26 C27 C00P 119.4(6) . . ?
C29 C28 C27 121.5(6) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C30 C29 C28 119.9(7) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 121.4(7) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C00P C31 C30 118.5(6) . . ?
C00P C31 C32 118.5(6) . . ?
C30 C31 C32 123.0(6) . . ?
C33 C32 C31 121.7(6) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 122.1(6) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C21 C34 C35 119.1(5) . . ?
C21 C34 C33 123.9(5) . . ?
C35 C34 C33 116.9(5) . . ?
C00P C35 C24 120.1(5) . . ?
C00P C35 C34 120.4(5) . . ?
C24 C35 C34 119.6(5) . . ?
C46 C41 C42 120.5(5) . . ?
C46 C41 C12 118.3(5) . . ?
C42 C41 C12 121.0(5) . . ?
C43 C42 C41 118.5(6) . . ?
C43 C42 C47 119.5(6) . . ?
C41 C42 C47 121.9(5) . . ?
C44 C43 C42 122.2(6) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C43 C44 C45 118.3(6) . . ?
C43 C44 C48 121.9(7) . . ?
C45 C44 C48 119.7(7) . . ?
C44 C45 C46 121.7(6) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C41 C46 C45 118.6(6) . . ?
C41 C46 C49 121.6(5) . . ?
C45 C46 C49 119.8(6) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
P1 C51 H51A 109.5 . . ?
P1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
P1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
P1 C52 H52A 109.5 . . ?
P1 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
P1 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
P1 C53 H53A 109.5 . . ?
P1 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
P1 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C66 C61 C62 119.7(17) . . ?
C66 C61 H1A 107.4 . . ?
C62 C61 H1A 107.4 . . ?
C66 C61 H1B 107.4 . . ?
C62 C61 H1B 107.4 . . ?
H1A C61 H1B 106.9 . . ?
C63 C62 C61 117.0(13) . . ?
C63 C62 H62A 108.1 . . ?
C61 C62 H62A 108.1 . . ?
C63 C62 H62B 108.1 . . ?
C61 C62 H62B 108.1 . . ?
H62A C62 H62B 107.3 . . ?
C62 C63 C64 112.4(14) . . ?
C62 C63 H63A 109.1 . . ?
C64 C63 H63A 109.1 . . ?
C62 C63 H63B 109.1 . . ?
C64 C63 H63B 109.1 . . ?
H63A C63 H63B 107.9 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Cl1 C71 Cl2 111.3(5) . . ?
Cl1 C71 H71A 109.4 . . ?
Cl2 C71 H71A 109.4 . . ?
Cl1 C71 H71B 109.4 . . ?
Cl2 C71 H71B 109.4 . . ?
H71A C71 H71B 108.0 . . ?
F2 P2 F4 95.3(4) . . ?
F2 P2 F3 94.5(4) . . ?
F4 P2 F3 93.2(5) . . ?
F2 P2 F1 90.5(3) . . ?
F4 P2 F1 94.7(4) . . ?
F3 P2 F1 170.2(5) . . ?
F2 P2 F5 172.7(4) . . ?
F4 P2 F5 90.9(4) . . ?
F3 P2 F5 88.9(4) . . ?
F1 P2 F5 85.3(4) . . ?
F2 P2 F010 86.8(4) . . ?
F4 P2 F010 177.5(4) . . ?
F3 P2 F010 85.2(5) . . ?
F1 P2 F010 86.6(4) . . ?
F5 P2 F010 87.1(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
Cl1 C71 1.738(9) . ?
Ir1A C11 2.004(5) . ?
Ir1A O1 2.096(4) . ?
Ir1A C4 2.183(5) . ?
Ir1A C3 2.199(5) . ?
Ir1A C5 2.206(6) . ?
Ir1A C1 2.267(7) . ?
Ir1A P1 2.282(2) . ?
Ir1A C2 2.283(6) . ?
Ir1B C1 1.97(4) . ?
Ir1B C2 2.02(4) . ?
Ir1B O1 2.052(12) . ?
Ir1B C5 2.102(13) . ?
Ir1B C3 2.157(11) . ?
Ir1B C4 2.23(2) . ?
Ir1B C11 2.33(5) . ?
Ir1B P1 2.41(2) . ?
P1 C52 1.803(9) . ?
P1 C51 1.808(7) . ?
P1 C53 1.826(7) . ?
F1 P2 1.556(5) . ?
O1 C13 1.271(6) . ?
C1 C2 1.394(10) . ?
C1 C5 1.422(10) . ?
C1 C6 1.486(10) . ?
Cl2 C71 1.739(10) . ?
C2 C3 1.458(9) . ?
C2 C7 1.506(9) . ?
F3 P2 1.546(6) . ?
C3 C4 1.420(8) . ?
C3 C8 1.492(9) . ?
F4 P2 1.544(6) . ?
C4 C5 1.432(10) . ?
C4 C9 1.492(9) . ?
F5 P2 1.583(7) . ?
C5 C10 1.499(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C00P C31 1.403(9) . ?
C00P C35 1.422(8) . ?
C00P C27 1.429(8) . ?
F010 P2 1.639(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.351(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.453(7) . ?
C12 C41 1.495(7) . ?
C13 C21 1.472(7) . ?
C21 C22 1.396(7) . ?
C21 C34 1.414(8) . ?
C22 C23 1.387(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(8) . ?
C23 H23 0.9500 . ?
C24 C35 1.422(8) . ?
C24 C25 1.450(7) . ?
C25 C26 1.343(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.423(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.406(10) . ?
C28 C29 1.383(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.416(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.425(9) . ?
C32 C33 1.336(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.444(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.425(7) . ?
C41 C46 1.395(9) . ?
C41 C42 1.407(9) . ?
C42 C43 1.389(8) . ?
C42 C47 1.510(9) . ?
C43 C44 1.376(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(10) . ?
C44 C48 1.509(9) . ?
C45 C46 1.397(8) . ?
C45 H45 0.9500 . ?
C46 C49 1.501(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C61 C66 1.46(2) . ?
C61 C62 1.570(19) . ?
C61 H1A 0.9900 . ?
C61 H1B 0.9900 . ?
C62 C63 1.445(17) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.473(17) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
P2 F2 1.530(5) . ?
