#------------------------------------------------------------------------------
#$Date: 2021-12-20 12:35:17 +0200 (Mon, 20 Dec 2021) $
#$Revision: 271535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/58/1565809.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_1565809
loop_
_publ_author_name
'Bustos, Itxaso'
'Seco, Jose M.'
'Rodríguez-Diéguez, Antonio'
'Garralda, María A.'
'Mendicute-Fierro, Claudio'
_publ_section_title
;
 Acyl(furfurylamine)iridium(III) complexes from irida-β-diketones.
 Characterisation and catalytic activity in amine-borane hydrolysis
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119165
_journal_paper_doi               10.1016/j.ica.2019.119165
_journal_volume                  498
_journal_year                    2019
_chemical_formula_sum            'C44 H39 Cl Ir N O4 P2'
_chemical_formula_weight         935.35
_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   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                93.039(4)
_cell_angle_beta                 104.688(4)
_cell_angle_gamma                105.298(4)
_cell_formula_units_Z            2
_cell_length_a                   10.4310(12)
_cell_length_b                   10.5830(17)
_cell_length_c                   18.558(2)
_cell_measurement_reflns_used    55841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.73
_cell_measurement_theta_min      2.57
_cell_volume                     1895.6(4)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            91216
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.771
_diffrn_reflns_theta_min         2.288
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.722
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0706 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.9433.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             932
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0171
_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)+(0.0134P)²+1.2688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0407
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9252
_reflns_number_total             9857
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2019-498-119165.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               1565809
_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.
;
_shelxl_version_number           2014-3
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 0.21848(2) 0.53241(2) 0.28321(2) 0.01154(2) Uani 1 1 d . . . . .
Cl1 Cl 0.14436(5) 0.69060(4) 0.19602(3) 0.01990(9) Uani 1 1 d . . . . .
C1 C 0.14376(19) 0.61504(18) 0.36124(10) 0.0163(3) Uani 1 1 d . . . . .
C2 C 0.00991(19) 0.54055(19) 0.37502(10) 0.0177(3) Uani 1 1 d . . . . .
C3 C -0.0452(2) 0.5940(2) 0.42633(11) 0.0250(4) Uani 1 1 d . . . . .
H3 H -0.0002 0.6783 0.4520 0.030 Uiso 1 1 calc R U . . .
C4 C -0.1669(2) 0.5212(2) 0.43885(12) 0.0301(5) Uani 1 1 d . . . . .
H4 H -0.2038 0.5567 0.4730 0.036 Uiso 1 1 calc R U . . .
C5 C -0.2341(2) 0.3951(2) 0.40041(12) 0.0289(5) Uani 1 1 d . . . . .
H5 H -0.3144 0.3455 0.4101 0.035 Uiso 1 1 calc R U . . .
C6 C -0.18236(19) 0.3427(2) 0.34773(11) 0.0229(4) Uani 1 1 d . . . . .
H6 H -0.2289 0.2591 0.3213 0.028 Uiso 1 1 calc R U . . .
C7 C -0.05977(19) 0.41638(19) 0.33463(10) 0.0173(3) Uani 1 1 d . . . . .
C8 C 0.03884(18) 0.20561(18) 0.28166(11) 0.0176(3) Uani 1 1 d . . . . .
C9 C 0.0410(2) 0.1609(2) 0.35094(12) 0.0243(4) Uani 1 1 d . . . . .
H9 H 0.0267 0.2119 0.3889 0.029 Uiso 1 1 calc R U . . .
C10 C 0.0648(2) 0.0393(2) 0.36327(15) 0.0356(6) Uani 1 1 d . . . . .
H10 H 0.0649 0.0089 0.4094 0.043 Uiso 1 1 calc R U . . .
C11 C 0.0881(2) -0.0364(2) 0.30781(16) 0.0367(6) Uani 1 1 d . . . . .
H11 H 0.1039 -0.1174 0.3166 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0878(2) 0.0084(2) 0.23928(15) 0.0316(5) Uani 1 1 d . . . . .
H12 H 0.1043 -0.0422 0.2020 0.038 Uiso 1 1 calc R U . . .
C13 C 0.0632(2) 0.12828(19) 0.22604(12) 0.0236(4) Uani 1 1 d . . . . .
H13 H 0.0628 0.1578 0.1797 0.028 Uiso 1 1 calc R U . . .
C14 C -0.13047(18) 0.32296(18) 0.17885(10) 0.0159(3) Uani 1 1 d . . . . .
C15 C -0.1526(2) 0.41405(19) 0.12956(11) 0.0220(4) Uani 1 1 d . . . . .
H15 H -0.0931 0.4995 0.1396 0.026 Uiso 1 1 calc R U . . .
C16 C -0.2642(2) 0.3776(2) 0.06500(12) 0.0290(5) Uani 1 1 d . . . . .
H16 H -0.2773 0.4383 0.0314 0.035 Uiso 1 1 calc R U . . .
C17 C -0.3550(2) 0.2524(2) 0.05060(12) 0.0286(4) Uani 1 1 d . . . . .
H17 H -0.4281 0.2283 0.0070 0.034 Uiso 1 1 calc R U . . .
C18 C -0.3375(2) 0.1629(2) 0.10076(13) 0.0311(5) Uani 1 1 d . . . . .
H18 H -0.4010 0.0795 0.0920 0.037 Uiso 1 1 calc R U . . .
C19 C -0.2253(2) 0.1969(2) 0.16439(12) 0.0250(4) Uani 1 1 d . . . . .
H19 H -0.2130 0.1356 0.1977 0.030 Uiso 1 1 calc R U . . .
C20 C 0.30248(17) 0.42315(17) 0.35728(10) 0.0151(3) Uani 1 1 d . . . . .
C21 C 0.36519(17) 0.32320(17) 0.32799(10) 0.0149(3) Uani 1 1 d . . . . .
C22 C 0.39361(19) 0.22519(19) 0.37111(11) 0.0199(4) Uani 1 1 d . . . . .
H22 H 0.3804 0.2247 0.4188 0.024 Uiso 1 1 calc R U . . .
C23 C 0.4415(2) 0.1284(2) 0.34300(12) 0.0249(4) Uani 1 1 d . . . . .
H23 H 0.4572 0.0612 0.3713 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4664(2) 0.1309(2) 0.27304(12) 0.0253(4) Uani 1 1 d . . . . .
H24 H 0.4995 0.0660 0.2548 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4419(2) 0.22989(19) 0.23034(11) 0.0213(4) Uani 1 1 d . . . . .
H25 H 0.4605 0.2328 0.1839 0.026 Uiso 1 1 calc R U . . .
C26 C 0.38916(18) 0.32543(17) 0.25716(10) 0.0152(3) Uani 1 1 d . . . . .
C27 C 0.49660(19) 0.57506(18) 0.20317(10) 0.0167(3) Uani 1 1 d . . . . .
C28 C 0.6289(2) 0.5652(2) 0.23497(11) 0.0237(4) Uani 1 1 d . . . . .
H28 H 0.6406 0.4902 0.2566 0.028 Uiso 1 1 calc R U . . .
C29 C 0.7444(2) 0.6683(2) 0.23440(12) 0.0311(5) Uani 1 1 d . . . . .
H29 H 0.8329 0.6609 0.2548 0.037 Uiso 1 1 calc R U . . .
C30 C 0.7279(2) 0.7808(2) 0.20385(12) 0.0295(5) Uani 1 1 d . . . . .
H30 H 0.8051 0.8501 0.2051 0.035 Uiso 1 1 calc R U . . .
C31 C 0.5967(2) 0.7906(2) 0.17140(12) 0.0276(4) Uani 1 1 d . . . . .
H31 H 0.5858 0.8662 0.1503 0.033 Uiso 1 1 calc R U . . .
C32 C 0.4808(2) 0.6877(2) 0.17018(11) 0.0226(4) Uani 1 1 d . . . . .
H32 H 0.3927 0.6939 0.1474 0.027 Uiso 1 1 calc R U . . .
C33 C 0.26300(19) 0.38644(18) 0.10761(10) 0.0168(3) Uani 1 1 d . . . . .
C34 C 0.3441(2) 0.3553(2) 0.06374(11) 0.0264(4) Uani 1 1 d . . . . .
H34 H 0.4386 0.3698 0.0846 0.032 Uiso 1 1 calc R U . . .
C35 C 0.2831(3) 0.3028(2) -0.01094(12) 0.0337(5) Uani 1 1 d . . . . .
H35 H 0.3367 0.2801 -0.0398 0.040 Uiso 1 1 calc R U . . .
C36 C 0.1429(3) 0.2837(2) -0.04301(11) 0.0317(5) Uani 1 1 d . . . . .
H36 H 0.1024 0.2470 -0.0930 0.038 Uiso 1 1 calc R U . . .
C37 C 0.0638(2) 0.3190(2) -0.00093(12) 0.0309(5) Uani 1 1 d . . . . .
H37 H -0.0296 0.3089 -0.0227 0.037 Uiso 1 1 calc R U . . .
C38 C 0.1241(2) 0.3702(2) 0.07465(11) 0.0250(4) Uani 1 1 d . . . . .
H38 H 0.0703 0.3936 0.1031 0.030 Uiso 1 1 calc R U . . .
C39 C 0.5163(2) 0.6965(2) 0.38796(11) 0.0229(4) Uani 1 1 d . . . . .
H39A H 0.4856 0.6589 0.4294 0.027 Uiso 1 1 calc R U . . .
H39B H 0.5619 0.6390 0.3688 0.027 Uiso 1 1 calc R U . . .
C40 C 0.6164(2) 0.8292(2) 0.41581(10) 0.0210(4) Uani 1 1 d . . . . .
C41 C 0.7358(2) 0.8947(3) 0.40289(14) 0.0394(6) Uani 1 1 d . . . . .
H41 H 0.7821 0.8627 0.3728 0.047 Uiso 1 1 calc R U . . .
C42 C 0.7777(2) 1.0235(2) 0.44452(13) 0.0366(6) Uani 1 1 d . . . . .
H42 H 0.8566 1.0916 0.4466 0.044 Uiso 1 1 calc R U . . .
C43 C 0.6824(2) 1.0271(2) 0.47961(11) 0.0263(4) Uani 1 1 d . . . . .
H43 H 0.6843 1.0995 0.5110 0.032 Uiso 1 1 calc R U . . .
C44M C 0.2463(4) 0.9828(3) 0.06441(19) 0.0559(8) Uani 1 1 d . . . . .
H44A H 0.2077 1.0302 0.0947 0.084 Uiso 1 1 d R U . . .
H44B H 0.1730 0.9230 0.0255 0.084 Uiso 1 1 d R U . . .
H44C H 0.3056 1.0441 0.0421 0.084 Uiso 1 1 d R U . . .
N1 N 0.39409(15) 0.70292(15) 0.32755(9) 0.0173(3) Uani 1 1 d . . . . .
H1A H 0.4249 0.7308 0.2890 0.021 Uiso 1 1 calc R U . . .
H1B H 0.3628 0.7658 0.3444 0.021 Uiso 1 1 calc R U . . .
O1 O 0.20265(15) 0.72504(14) 0.39676(8) 0.0258(3) Uani 1 1 d . . . . .
O2 O 0.30740(15) 0.43206(14) 0.42360(7) 0.0232(3) Uani 1 1 d . . . . .
O3 O 0.58086(14) 0.90906(14) 0.46307(8) 0.0223(3) Uani 1 1 d . . . . .
O4M O 0.3244(2) 0.9113(2) 0.10954(13) 0.0561(5) Uani 1 1 d . . . . .
H4M H 0.2547 0.8542 0.1318 0.067 Uiso 1 1 d R U . . .
P1 P 0.01695(4) 0.36695(4) 0.26368(2) 0.01295(8) Uani 1 1 d . . . . .
P2 P 0.33730(4) 0.45359(4) 0.20624(2) 0.01291(8) 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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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
C20 Ir1 C1 92.32(7) . .
C20 Ir1 N1 91.47(6) . .
C1 Ir1 N1 82.19(7) . .
C20 Ir1 P1 85.45(5) . .
C1 Ir1 P1 83.20(5) . .
N1 Ir1 P1 164.93(4) . .
C20 Ir1 P2 83.79(5) . .
C1 Ir1 P2 171.39(5) . .
N1 Ir1 P2 90.22(5) . .
P1 Ir1 P2 104.067(18) . .
C20 Ir1 Cl1 172.52(5) . .
C1 Ir1 Cl1 88.28(5) . .
N1 Ir1 Cl1 81.22(4) . .
P1 Ir1 Cl1 102.027(18) . .
P2 Ir1 Cl1 94.593(18) . .
O1 C1 C2 117.30(16) . .
O1 C1 Ir1 122.92(14) . .
C2 C1 Ir1 119.77(12) . .
C7 C2 C3 120.16(18) . .
C7 C2 C1 118.36(16) . .
C3 C2 C1 121.48(18) . .
C4 C3 C2 119.8(2) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 120.02(19) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 120.56(19) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 119.5(2) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C2 C7 C6 119.85(18) . .
C2 C7 P1 114.87(14) . .
C6 C7 P1 125.22(15) . .
C9 C8 C13 119.10(18) . .
C9 C8 P1 121.71(15) . .
C13 C8 P1 119.06(15) . .
C8 C9 C10 119.7(2) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C11 C10 C9 120.7(2) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C10 C11 C12 119.8(2) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C11 C12 C13 120.1(2) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C8 120.6(2) . .
C12 C13 H13 119.7 . .
C8 C13 H13 119.7 . .
C15 C14 C19 118.87(17) . .
C15 C14 P1 121.15(14) . .
C19 C14 P1 119.95(14) . .
C14 C15 C16 120.02(18) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 120.5(2) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 120.03(19) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 C19 120.1(2) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C19 C14 120.45(19) . .
C18 C19 H19 119.8 . .
C14 C19 H19 119.8 . .
O2 C20 C21 117.70(16) . .
O2 C20 Ir1 124.67(14) . .
C21 C20 Ir1 117.63(12) . .
C22 C21 C26 119.60(17) . .
C22 C21 C20 119.38(16) . .
C26 C21 C20 120.97(16) . .
C23 C22 C21 119.99(18) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.55(18) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C25 C24 C23 120.02(19) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 119.83(18) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C25 C26 C21 119.96(17) . .
C25 C26 P2 126.06(14) . .
C21 C26 P2 113.90(13) . .
C28 C27 C32 119.39(17) . .
C28 C27 P2 124.32(15) . .
C32 C27 P2 116.18(14) . .
C27 C28 C29 119.9(2) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C30 C29 C28 120.4(2) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C29 C30 C31 120.04(19) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C30 C31 C32 120.2(2) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C31 C32 C27 120.08(19) . .
C31 C32 H32 120.0 . .
C27 C32 H32 120.0 . .
C38 C33 C34 119.27(17) . .
C38 C33 P2 119.17(14) . .
C34 C33 P2 121.52(15) . .
C35 C34 C33 119.7(2) . .
C35 C34 H34 120.1 . .
C33 C34 H34 120.1 . .
C34 C35 C36 120.5(2) . .
C34 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
C37 C36 C35 119.95(19) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C38 119.8(2) . .
C36 C37 H37 120.1 . .
C38 C37 H37 120.1 . .
C33 C38 C37 120.6(2) . .
C33 C38 H38 119.7 . .
C37 C38 H38 119.7 . .
C40 C39 N1 111.68(16) . .
C40 C39 H39A 109.3 . .
N1 C39 H39A 109.3 . .
C40 C39 H39B 109.3 . .
N1 C39 H39B 109.3 . .
H39A C39 H39B 107.9 . .
C41 C40 O3 109.61(18) . .
C41 C40 C39 134.5(2) . .
O3 C40 C39 115.83(17) . .
C40 C41 C42 106.6(2) . .
C40 C41 H41 126.7 . .
C42 C41 H41 126.7 . .
C43 C42 C41 106.72(19) . .
C43 C42 H42 126.6 . .
C41 C42 H42 126.6 . .
C42 C43 O3 110.32(19) . .
C42 C43 H43 124.8 . .
O3 C43 H43 124.8 . .
O4M C44M H44A 109.7 . .
O4M C44M H44B 109.7 . .
H44A C44M H44B 109.5 . .
O4M C44M H44C 109.0 . .
H44A C44M H44C 109.5 . .
H44B C44M H44C 109.5 . .
C39 N1 Ir1 121.46(12) . .
C39 N1 H1A 107.0 . .
Ir1 N1 H1A 107.0 . .
C39 N1 H1B 107.0 . .
Ir1 N1 H1B 107.0 . .
H1A N1 H1B 106.7 . .
C43 O3 C40 106.75(16) . .
C44M O4M H4M 102.6 . .
C8 P1 C7 106.23(9) . .
C8 P1 C14 101.38(8) . .
C7 P1 C14 102.08(8) . .
C8 P1 Ir1 114.83(6) . .
C7 P1 Ir1 103.45(6) . .
C14 P1 Ir1 126.78(6) . .
C26 P2 C33 108.02(8) . .
C26 P2 C27 106.57(8) . .
C33 P2 C27 101.09(8) . .
C26 P2 Ir1 101.47(6) . .
C33 P2 Ir1 125.03(6) . .
C27 P2 Ir1 113.56(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C20 2.0215(18) .
Ir1 C1 2.0656(18) .
Ir1 N1 2.1501(15) .
Ir1 P1 2.2849(5) .
Ir1 P2 2.3643(5) .
Ir1 Cl1 2.5209(5) .
C1 O1 1.226(2) .
C1 C2 1.503(3) .
C2 C7 1.390(3) .
C2 C3 1.396(3) .
C3 C4 1.382(3) .
C3 H3 0.9300 .
C4 C5 1.391(3) .
C4 H4 0.9300 .
C5 C6 1.387(3) .
C5 H5 0.9300 .
C6 C7 1.398(3) .
C6 H6 0.9300 .
C7 P1 1.8248(19) .
C8 C9 1.390(3) .
C8 C13 1.397(3) .
C8 P1 1.8183(19) .
C9 C10 1.393(3) .
C9 H9 0.9300 .
C10 C11 1.380(4) .
C10 H10 0.9300 .
C11 C12 1.380(4) .
C11 H11 0.9300 .
C12 C13 1.382(3) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.387(3) .
C14 C19 1.401(3) .
C14 P1 1.8376(18) .
C15 C16 1.395(3) .
C15 H15 0.9300 .
C16 C17 1.377(3) .
C16 H16 0.9300 .
C17 C18 1.377(3) .
C17 H17 0.9300 .
C18 C19 1.388(3) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 O2 1.216(2) .
C20 C21 1.525(2) .
C21 C22 1.391(3) .
C21 C26 1.399(2) .
C22 C23 1.384(3) .
C22 H22 0.9300 .
C23 C24 1.387(3) .
C23 H23 0.9300 .
C24 C25 1.385(3) .
C24 H24 0.9300 .
C25 C26 1.397(3) .
C25 H25 0.9300 .
C26 P2 1.8135(18) .
C27 C28 1.391(3) .
C27 C32 1.397(3) .
C27 P2 1.8291(18) .
C28 C29 1.398(3) .
C28 H28 0.9300 .
C29 C30 1.378(3) .
C29 H29 0.9300 .
C30 C31 1.382(3) .
C30 H30 0.9300 .
C31 C32 1.392(3) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C38 1.383(3) .
C33 C34 1.398(3) .
C33 P2 1.8187(18) .
C34 C35 1.385(3) .
C34 H34 0.9300 .
C35 C36 1.388(3) .
C35 H35 0.9300 .
C36 C37 1.374(3) .
C36 H36 0.9300 .
C37 C38 1.396(3) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.485(3) .
C39 N1 1.488(2) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.342(3) .
C40 O3 1.368(2) .
C41 C42 1.431(3) .
C41 H41 0.9300 .
C42 C43 1.327(3) .
C42 H42 0.9300 .
C43 O3 1.368(2) .
C43 H43 0.9300 .
C44M O4M 1.409(4) .
C44M H44A 0.9600 .
C44M H44B 0.9600 .
C44M H44C 0.9600 .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
O4M H4M 1.0056 .
