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#$Date: 2022-05-13 02:04:32 +0300 (Fri, 13 May 2022) $
#$Revision: 275385 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710259.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_7710259
loop_
_publ_author_name
'Komarnicka, Urszula Katarzyna'
'Kozieł, Sandra'
'Skórska-Stania, Agnieszka'
'Kyzioł, Agnieszka'
'Tisato, Francesco'
_publ_section_title
;
 Synthesis, physicochemical characterization and antiproliferative
 activity of phosphino Ru(II) and Ir(III) complexes.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01055K
_journal_year                    2022
_chemical_formula_moiety         'C25 H32 Cl2 Ir O3 P '
_chemical_formula_sum            'C25 H32 Cl2 Ir O3 P'
_chemical_formula_weight         674.57
_chemical_name_systematic
dichloro(η5-[pentamethylcyclopentadienyl]))(hydroxymethyldi[4-methoxybenzene]phosphine)iridium(III)
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-31T12:57:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-05-31 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.251(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5562(2)
_cell_length_b                   20.6545(6)
_cell_length_c                   13.9418(2)
_cell_measurement_reflns_used    13284
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.3250
_cell_measurement_theta_min      4.2110
_cell_volume                     2461.95(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27876
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.68
_diffrn_reflns_theta_min         3.827
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.82
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.426
_refine_diff_density_min         -2.097
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0559P)²+8.4424P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                4572
_reflns_number_total             5031
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01055k2.cif
_cod_data_source_block           sk144
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7710259
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.1806(6) 0.2277(2) 0.5741(4) 0.0218(10) Uani 1 1 d . . . . .
C1A C 0.0852(7) 0.2698(3) 0.6361(4) 0.0348(14) Uani 1 1 d . . . . .
H1A H 0.1374 0.2739 0.6997 0.052 Uiso 1 1 calc R U . . .
H1B H -0.0184 0.2505 0.6426 0.052 Uiso 1 1 calc R U . . .
H1C H 0.074 0.3128 0.6068 0.052 Uiso 1 1 calc R U . . .
C2 C 0.1765(6) 0.2305(2) 0.4709(4) 0.0213(10) Uani 1 1 d . . . . .
C2A C 0.0766(7) 0.2760(3) 0.4111(4) 0.0277(11) Uani 1 1 d . . . . .
H2A H 0.0833 0.3196 0.4388 0.041 Uiso 1 1 calc R U . . .
H2B H -0.0323 0.2612 0.4101 0.041 Uiso 1 1 calc R U . . .
H2C H 0.1134 0.2769 0.3455 0.041 Uiso 1 1 calc R U . . .
C3 C 0.2634(6) 0.1758(3) 0.4378(4) 0.0244(11) Uani 1 1 d . . . . .
C3A C 0.2879(7) 0.1578(3) 0.3351(4) 0.0325(13) Uani 1 1 d . . . . .
H3A H 0.2457 0.192 0.2928 0.049 Uiso 1 1 calc R U . . .
H3B H 0.234 0.117 0.3202 0.049 Uiso 1 1 calc R U . . .
H3C H 0.4 0.1527 0.3253 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3220(6) 0.1396(2) 0.5199(4) 0.0247(11) Uani 1 1 d . . . . .
C4A C 0.4104(7) 0.0770(3) 0.5176(4) 0.0334(13) Uani 1 1 d . . . . .
H4A H 0.4625 0.0733 0.4564 0.05 Uiso 1 1 calc R U . . .
H4B H 0.3377 0.0408 0.5242 0.05 Uiso 1 1 calc R U . . .
H4C H 0.489 0.0761 0.5706 0.05 Uiso 1 1 calc R U . . .
C5 C 0.2696(6) 0.1719(3) 0.6042(4) 0.0254(11) Uani 1 1 d . . . . .
C5A C 0.2998(8) 0.1491(3) 0.7053(4) 0.0357(13) Uani 1 1 d . . . . .
H5A H 0.4103 0.1374 0.7148 0.054 Uiso 1 1 calc R U . . .
H5B H 0.2344 0.1113 0.7174 0.054 Uiso 1 1 calc R U . . .
H5C H 0.2744 0.1839 0.75 0.054 Uiso 1 1 calc R U . . .
C11 C 0.6577(7) 0.3768(3) 0.5086(4) 0.0284(12) Uani 1 1 d . . . . .
H11A H 0.6789 0.3615 0.4431 0.034 Uiso 1 1 calc R U . . .
H11B H 0.6573 0.4247 0.5073 0.034 Uiso 1 1 calc R U . . .
C21 C 0.4390(6) 0.3841(3) 0.6572(4) 0.0232(10) Uani 1 1 d . . . . .
C22 C 0.3995(6) 0.3446(3) 0.7333(4) 0.0230(11) Uani 1 1 d . . . . .
H22 H 0.3835 0.2996 0.7225 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3827(6) 0.3699(3) 0.8258(4) 0.0260(11) Uani 1 1 d . . . . .
H23 H 0.354 0.3425 0.877 0.031 Uiso 1 1 calc R U . . .
C24 C 0.4085(6) 0.4347(3) 0.8411(4) 0.0242(11) Uani 1 1 d . . . . .
C25 C 0.4523(7) 0.4752(3) 0.7669(4) 0.0259(11) Uani 1 1 d . . . . .
H25 H 0.4711 0.5199 0.7787 0.031 Uiso 1 1 calc R U . . .
C26 C 0.4681(6) 0.4499(3) 0.6760(4) 0.0232(11) Uani 1 1 d . . . . .
H26 H 0.4992 0.4774 0.6256 0.028 Uiso 1 1 calc R U . . .
C27 C 0.3634(8) 0.4231(3) 1.0087(4) 0.0339(13) Uani 1 1 d . . . . .
H27A H 0.3607 0.4493 1.0673 0.051 Uiso 1 1 calc R U . . .
H27B H 0.4474 0.391 1.0156 0.051 Uiso 1 1 calc R U . . .
H27C H 0.263 0.4009 0.9982 0.051 Uiso 1 1 calc R U . . .
C31 C 0.3422(6) 0.3952(3) 0.4540(4) 0.0220(10) Uani 1 1 d . . . . .
C32 C 0.3561(7) 0.3795(3) 0.3567(4) 0.0268(11) Uani 1 1 d . . . . .
H32 H 0.4268 0.3466 0.3386 0.032 Uiso 1 1 calc R U . . .
C33 C 0.2663(7) 0.4120(3) 0.2868(4) 0.0273(12) Uani 1 1 d . . . . .
H33 H 0.2755 0.4013 0.221 0.033 Uiso 1 1 calc R U . . .
C34 C 0.1633(7) 0.4600(3) 0.3132(4) 0.0282(12) Uani 1 1 d . . . . .
C35 C 0.1471(6) 0.4761(3) 0.4087(4) 0.0261(11) Uani 1 1 d . . . . .
H35 H 0.076 0.5089 0.4265 0.031 Uiso 1 1 calc R U . . .
C36 C 0.2384(6) 0.4427(3) 0.4789(4) 0.0246(11) Uani 1 1 d . . . . .
H36 H 0.2281 0.4531 0.5447 0.03 Uiso 1 1 calc R U . . .
C37 C -0.0328(8) 0.5356(4) 0.2637(5) 0.0401(15) Uani 1 1 d . . . . .
H37A H -0.0853 0.5526 0.2052 0.06 Uiso 1 1 calc R U . . .
H37B H 0.0173 0.5713 0.2997 0.06 Uiso 1 1 calc R U . . .
H37C H -0.1098 0.5146 0.3035 0.06 Uiso 1 1 calc R U . . .
Cl1 Cl 0.60838(17) 0.23845(7) 0.40276(10) 0.0326(3) Uani 1 1 d . . . . .
Cl2 Cl 0.64158(16) 0.22000(7) 0.63467(10) 0.0307(3) Uani 1 1 d . . . . .
Ir1 Ir 0.42014(2) 0.23821(2) 0.52586(2) 0.02041(9) Uani 1 1 d . . . . .
O11 O 0.7790(5) 0.3561(2) 0.5712(4) 0.0420(11) Uani 1 1 d . . . . .
H11 H 0.7684 0.3164 0.5825 0.063 Uiso 1 1 calc R U . . .
O25 O 0.3916(5) 0.46454(19) 0.9281(3) 0.0308(9) Uani 1 1 d . . . . .
O34 O 0.0825(5) 0.4898(2) 0.2385(3) 0.0326(9) Uani 1 1 d . . . . .
P1 P 0.46224(16) 0.34853(6) 0.53997(9) 0.0206(3) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.771 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
C5 C1 C2 108.4(5) . . ?
C5 C1 C1A 126.5(5) . . ?
C2 C1 C1A 124.4(5) . . ?
C5 C1 Ir1 71.2(3) . . ?
C2 C1 Ir1 71.1(3) . . ?
C1A C1 Ir1 131.3(4) . . ?
C1 C1A H1A 109.5 . . ?
C1 C1A H1B 109.5 . . ?
H1A C1A H1B 109.5 . . ?
C1 C1A H1C 109.5 . . ?
H1A C1A H1C 109.5 . . ?
H1B C1A H1C 109.5 . . ?
C3 C2 C1 107.3(5) . . ?
C3 C2 C2A 127.2(5) . . ?
C1 C2 C2A 124.8(5) . . ?
C3 C2 Ir1 71.0(3) . . ?
C1 C2 Ir1 70.7(3) . . ?
C2A C2 Ir1 131.3(4) . . ?
C2 C2A H2A 109.5 . . ?
C2 C2A H2B 109.5 . . ?
H2A C2A H2B 109.5 . . ?
C2 C2A H2C 109.5 . . ?
H2A C2A H2C 109.5 . . ?
H2B C2A H2C 109.5 . . ?
C2 C3 C4 108.8(5) . . ?
C2 C3 C3A 126.4(5) . . ?
C4 C3 C3A 124.8(5) . . ?
C2 C3 Ir1 70.9(3) . . ?
C4 C3 Ir1 71.1(3) . . ?
C3A C3 Ir1 124.9(4) . . ?
C3 C3A H3A 109.5 . . ?
C3 C3A H3B 109.5 . . ?
H3A C3A H3B 109.5 . . ?
C3 C3A H3C 109.5 . . ?
H3A C3A H3C 109.5 . . ?
H3B C3A H3C 109.5 . . ?
C5 C4 C3 107.3(5) . . ?
C5 C4 C4A 126.2(5) . . ?
C3 C4 C4A 126.3(5) . . ?
C5 C4 Ir1 70.8(3) . . ?
C3 C4 Ir1 70.7(3) . . ?
C4A C4 Ir1 127.3(4) . . ?
C4 C4A H4A 109.5 . . ?
C4 C4A H4B 109.5 . . ?
H4A C4A H4B 109.5 . . ?
C4 C4A H4C 109.5 . . ?
H4A C4A H4C 109.5 . . ?
H4B C4A H4C 109.5 . . ?
C1 C5 C4 108.2(5) . . ?
C1 C5 C5A 126.6(5) . . ?
C4 C5 C5A 125.2(5) . . ?
C1 C5 Ir1 70.6(3) . . ?
C4 C5 Ir1 71.1(3) . . ?
C5A C5 Ir1 125.4(4) . . ?
C5 C5A H5A 109.5 . . ?
C5 C5A H5B 109.5 . . ?
H5A C5A H5B 109.5 . . ?
C5 C5A H5C 109.5 . . ?
H5A C5A H5C 109.5 . . ?
H5B C5A H5C 109.5 . . ?
O11 C11 P1 114.5(4) . . ?
O11 C11 H11A 108.6 . . ?
P1 C11 H11A 108.6 . . ?
O11 C11 H11B 108.6 . . ?
P1 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C22 C21 C26 118.2(5) . . ?
C22 C21 P1 119.3(4) . . ?
C26 C21 P1 122.5(4) . . ?
C21 C22 C23 121.3(5) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 119.0(5) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
O25 C24 C23 123.6(5) . . ?
O25 C24 C25 115.2(5) . . ?
C23 C24 C25 121.1(5) . . ?
C26 C25 C24 119.4(5) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C21 121.0(5) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
O25 C27 H27A 109.5 . . ?
O25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C31 C32 119.2(5) . . ?
C36 C31 P1 124.3(4) . . ?
C32 C31 P1 116.5(4) . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H32 120 . . ?
C31 C32 H32 120 . . ?
C34 C33 C32 120.0(5) . . ?
C34 C33 H33 120 . . ?
C32 C33 H33 120 . . ?
O34 C34 C35 123.7(5) . . ?
O34 C34 C33 115.2(5) . . ?
C35 C34 C33 121.0(5) . . ?
C34 C35 C36 118.5(5) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C31 C36 C35 121.3(5) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
O34 C37 H37A 109.5 . . ?
O34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C1 Ir1 C2 38.3(2) . . ?
C1 Ir1 C3 63.68(19) . . ?
C2 Ir1 C3 38.14(19) . . ?
C1 Ir1 C5 38.2(2) . . ?
C2 Ir1 C5 64.0(2) . . ?
C3 Ir1 C5 63.7(2) . . ?
C1 Ir1 C4 64.0(2) . . ?
C2 Ir1 C4 64.2(2) . . ?
C3 Ir1 C4 38.2(2) . . ?
C5 Ir1 C4 38.1(2) . . ?
C1 Ir1 P1 102.43(14) . . ?
C2 Ir1 P1 104.11(14) . . ?
C3 Ir1 P1 135.55(15) . . ?
C5 Ir1 P1 131.56(15) . . ?
C4 Ir1 P1 166.23(15) . . ?
C1 Ir1 Cl1 151.82(15) . . ?
C2 Ir1 Cl1 113.87(15) . . ?
C3 Ir1 Cl1 90.79(14) . . ?
C5 Ir1 Cl1 141.16(16) . . ?
C4 Ir1 Cl1 103.90(15) . . ?
P1 Ir1 Cl1 87.26(5) . . ?
C1 Ir1 Cl2 120.85(15) . . ?
C2 Ir1 Cl2 156.85(15) . . ?
C3 Ir1 Cl2 135.00(15) . . ?
C5 Ir1 Cl2 92.93(15) . . ?
C4 Ir1 Cl2 99.71(15) . . ?
P1 Ir1 Cl2 89.10(5) . . ?
Cl1 Ir1 Cl2 85.26(5) . . ?
C11 O11 H11 109.5 . . ?
C24 O25 C27 116.7(4) . . ?
C34 O34 C37 116.4(5) . . ?
C21 P1 C31 107.4(2) . . ?
C21 P1 C11 102.7(3) . . ?
C31 P1 C11 99.8(2) . . ?
C21 P1 Ir1 117.01(18) . . ?
C31 P1 Ir1 112.51(18) . . ?
C11 P1 Ir1 115.61(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
C1 C5 1.437(8) . ?
C1 C2 1.439(7) . ?
C1 C1A 1.492(8) . ?
C1 Ir1 2.193(5) . ?
C1A H1A 0.98 . ?
C1A H1B 0.98 . ?
C1A H1C 0.98 . ?
C2 C3 1.437(8) . ?
C2 C2A 1.502(8) . ?
C2 Ir1 2.198(5) . ?
C2A H2A 0.98 . ?
C2A H2B 0.98 . ?
C2A H2C 0.98 . ?
C3 C4 1.441(8) . ?
C3 C3A 1.503(7) . ?
C3 Ir1 2.199(5) . ?
C3A H3A 0.98 . ?
C3A H3B 0.98 . ?
C3A H3C 0.98 . ?
C4 C5 1.439(8) . ?
C4 C4A 1.499(8) . ?
C4 Ir1 2.204(5) . ?
C4A H4A 0.98 . ?
C4A H4B 0.98 . ?
C4A H4C 0.98 . ?
C5 C5A 1.498(8) . ?
C5 Ir1 2.200(5) . ?
C5A H5A 0.98 . ?
C5A H5B 0.98 . ?
C5A H5C 0.98 . ?
C11 O11 1.397(7) . ?
C11 P1 1.840(6) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C21 C22 1.391(7) . ?
C21 C26 1.405(8) . ?
C21 P1 1.810(5) . ?
C22 C23 1.404(7) . ?
C22 H22 0.95 . ?
C23 C24 1.372(8) . ?
C23 H23 0.95 . ?
C24 O25 1.373(6) . ?
C24 C25 1.394(8) . ?
C25 C26 1.382(7) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 O25 1.440(7) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C31 C36 1.377(8) . ?
C31 C32 1.405(7) . ?
C31 P1 1.822(5) . ?
C32 C33 1.389(8) . ?
C32 H32 0.95 . ?
C33 C34 1.386(8) . ?
C33 H33 0.95 . ?
C34 O34 1.373(6) . ?
C34 C35 1.385(8) . ?
C35 C36 1.408(7) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C37 O34 1.421(8) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
Cl1 Ir1 2.3993(14) . ?
Cl2 Ir1 2.4097(13) . ?
Ir1 P1 2.3141(13) . ?
O11 H11 0.84 . ?
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
_geom_hbond_site_symmetry_A
C23 H23 Cl1 0.95 2.72 3.444(6) 133.5 4_566
C32 H32 Cl1 0.95 2.84 3.667(6) 145.4 .
C33 H33 Cl2 0.95 2.99 3.590(6) 122.6 4_565
O11 H11 Cl2 0.84 2.39 3.186(5) 157.2 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.1(5) . . . . ?
C1A C1 C2 C3 -170.5(5) . . . . ?
Ir1 C1 C2 C3 61.9(3) . . . . ?
C5 C1 C2 C2A 170.8(5) . . . . ?
C1A C1 C2 C2A 0.2(8) . . . . ?
Ir1 C1 C2 C2A -127.4(5) . . . . ?
C5 C1 C2 Ir1 -61.8(3) . . . . ?
C1A C1 C2 Ir1 127.6(5) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C2A C2 C3 C4 -170.8(5) . . . . ?
Ir1 C2 C3 C4 61.3(4) . . . . ?
C1 C2 C3 C3A 178.5(5) . . . . ?
C2A C2 C3 C3A 8.1(9) . . . . ?
Ir1 C2 C3 C3A -119.8(5) . . . . ?
C1 C2 C3 Ir1 -61.7(3) . . . . ?
C2A C2 C3 Ir1 127.9(5) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3A C3 C4 C5 -178.4(5) . . . . ?
Ir1 C3 C4 C5 61.7(4) . . . . ?
C2 C3 C4 C4A 176.2(5) . . . . ?
C3A C3 C4 C4A -2.7(9) . . . . ?
Ir1 C3 C4 C4A -122.6(6) . . . . ?
C2 C3 C4 Ir1 -61.2(4) . . . . ?
C3A C3 C4 Ir1 119.9(5) . . . . ?
C2 C1 C5 C4 0.2(6) . . . . ?
C1A C1 C5 C4 170.6(5) . . . . ?
Ir1 C1 C5 C4 -61.5(3) . . . . ?
C2 C1 C5 C5A -178.0(5) . . . . ?
C1A C1 C5 C5A -7.7(9) . . . . ?
Ir1 C1 C5 C5A 120.3(6) . . . . ?
C2 C1 C5 Ir1 61.7(3) . . . . ?
C1A C1 C5 Ir1 -127.9(5) . . . . ?
C3 C4 C5 C1 -0.4(6) . . . . ?
C4A C4 C5 C1 -176.1(5) . . . . ?
Ir1 C4 C5 C1 61.2(3) . . . . ?
C3 C4 C5 C5A 177.9(5) . . . . ?
C4A C4 C5 C5A 2.1(9) . . . . ?
Ir1 C4 C5 C5A -120.5(5) . . . . ?
C3 C4 C5 Ir1 -61.6(4) . . . . ?
C4A C4 C5 Ir1 122.7(6) . . . . ?
C26 C21 C22 C23 2.6(8) . . . . ?
P1 C21 C22 C23 178.9(4) . . . . ?
C21 C22 C23 C24 -1.1(8) . . . . ?
C22 C23 C24 O25 178.3(5) . . . . ?
C22 C23 C24 C25 -0.6(8) . . . . ?
O25 C24 C25 C26 -178.3(5) . . . . ?
C23 C24 C25 C26 0.8(9) . . . . ?
C24 C25 C26 C21 0.8(8) . . . . ?
C22 C21 C26 C25 -2.4(8) . . . . ?
P1 C21 C26 C25 -178.7(4) . . . . ?
C36 C31 C32 C33 0.4(8) . . . . ?
P1 C31 C32 C33 178.8(4) . . . . ?
C31 C32 C33 C34 0.1(8) . . . . ?
C32 C33 C34 O34 178.9(5) . . . . ?
C32 C33 C34 C35 -0.5(9) . . . . ?
O34 C34 C35 C36 -179.0(5) . . . . ?
C33 C34 C35 C36 0.3(8) . . . . ?
C32 C31 C36 C35 -0.6(8) . . . . ?
P1 C31 C36 C35 -178.8(4) . . . . ?
C34 C35 C36 C31 0.2(8) . . . . ?
C23 C24 O25 C27 7.6(8) . . . . ?
C25 C24 O25 C27 -173.4(5) . . . . ?
C35 C34 O34 C37 -5.5(8) . . . . ?
C33 C34 O34 C37 175.2(5) . . . . ?
C22 C21 P1 C31 128.5(4) . . . . ?
C26 C21 P1 C31 -55.3(5) . . . . ?
C22 C21 P1 C11 -126.9(5) . . . . ?
C26 C21 P1 C11 49.3(5) . . . . ?
C22 C21 P1 Ir1 0.8(5) . . . . ?
C26 C21 P1 Ir1 177.0(4) . . . . ?
C36 C31 P1 C21 -8.0(5) . . . . ?
C32 C31 P1 C21 173.7(4) . . . . ?
C36 C31 P1 C11 -114.6(5) . . . . ?
C32 C31 P1 C11 67.1(5) . . . . ?
C36 C31 P1 Ir1 122.3(4) . . . . ?
C32 C31 P1 Ir1 -56.0(4) . . . . ?
O11 C11 P1 C21 61.4(5) . . . . ?
O11 C11 P1 C31 171.9(4) . . . . ?
O11 C11 P1 Ir1 -67.2(4) . . . . ?
