#------------------------------------------------------------------------------
#$Date: 2023-11-01 04:30:49 +0200 (Wed, 01 Nov 2023) $
#$Revision: 287190 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247614.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_7247614
loop_
_publ_author_name
'Chen, Yi-Sheng'
'Chiu, Siang-Yu'
'Li, Chia-Ying'
'Chen, Tsun-Ren'
'Chen, Jhy-Der'
_publ_section_title
;
 Ligand effect of cyclometallated iridium(iii) complexes on N-alkylation
 of amines in hydrogen borrowing reactions
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              31948
_journal_page_last               31961
_journal_paper_doi               10.1039/D3RA07184G
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C47.25 H37.5 Cl3.5 Ir N2 O6 P'
_chemical_formula_weight         1076.54
_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-2017/1
_audit_update_record
;
2023-09-30 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                103.2380(15)
_cell_angle_beta                 90.1227(16)
_cell_angle_gamma                117.8150(14)
_cell_formula_units_Z            2
_cell_length_a                   13.2859(8)
_cell_length_b                   13.4065(8)
_cell_length_c                   15.6834(10)
_cell_measurement_reflns_used    8725
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.34
_cell_volume                     2385.7(3)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1131
_diffrn_reflns_av_unetI/netI     0.1313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33139
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.747
_exptl_absorpt_coefficient_mu    3.075
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       plate
_exptl_crystal_F_000             1069
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.770
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9373
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0755P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6125
_reflns_number_total             9373
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra07184g2.cif
_cod_data_source_block           12687_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_formula_sum        'C47.25 H37.50 Cl3.50 Ir N2 O6 P'
_cod_database_code               7247614
_shelx_shelxl_version_number     2017/1
_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   0.459
_shelx_estimated_absorpt_t_max   0.748
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
Ir Ir 0.69040(3) 0.91989(3) 0.76723(2) 0.02990(14) Uani 1 1 d . . . . .
Cl1 Cl 0.52793(19) 0.9320(2) 0.70122(15) 0.0393(6) Uani 1 1 d . . . . .
Cl2 Cl 0.5174(3) 0.8252(4) 0.3538(2) 0.0975(13) Uani 1 1 d . . . . .
Cl3 Cl 0.8799(3) 1.3686(3) 1.1086(2) 0.0741(9) Uani 1 1 d . . . . .
P P 0.81600(19) 1.1163(2) 0.75717(16) 0.0300(6) Uani 1 1 d . . . . .
O1 O 0.8313(6) 0.7762(6) 0.5767(4) 0.0465(18) Uani 1 1 d . . . . .
O2 O 0.5436(5) 0.8778(6) 0.9966(4) 0.0412(16) Uani 1 1 d . . . . .
O3 O 0.8580(7) 1.0872(10) 0.3739(5) 0.092(3) Uani 1 1 d . . . . .
O4 O 1.2978(6) 1.3600(8) 0.9435(6) 0.076(3) Uani 1 1 d . . . . .
O5 O 0.6406(7) 1.4579(7) 0.8615(5) 0.065(2) Uani 1 1 d . . . . .
N1 N 0.7265(6) 0.8541(6) 0.6473(5) 0.0315(18) Uani 1 1 d . . . . .
N2 N 0.6503(6) 0.9534(7) 0.8942(4) 0.0296(17) Uani 1 1 d . . . . .
C1 C 0.6947(8) 0.8280(8) 0.5568(6) 0.036(2) Uani 1 1 d . . . . .
C2 C 0.6181(8) 0.8416(9) 0.5090(6) 0.045(3) Uani 1 1 d . . . . .
H2A H 0.572075 0.871168 0.536502 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6118(10) 0.8096(10) 0.4182(7) 0.054(3) Uani 1 1 d . . . . .
C4 C 0.6815(10) 0.7671(10) 0.3761(7) 0.062(3) Uani 1 1 d . . . . .
H4A H 0.676796 0.749789 0.314841 0.074 Uiso 1 1 calc R U . . .
C5 C 0.7558(10) 0.7505(9) 0.4225(7) 0.057(3) Uani 1 1 d . . . . .
H5A H 0.801071 0.720117 0.394888 0.068 Uiso 1 1 calc R U . . .
C6 C 0.7606(8) 0.7811(9) 0.5125(7) 0.046(3) Uani 1 1 d . . . . .
C7 C 0.8045(7) 0.8202(8) 0.6554(6) 0.032(2) Uani 1 1 d . . . . .
C8 C 0.8559(7) 0.8331(8) 0.7397(6) 0.036(2) Uani 1 1 d . . . . .
C9 C 0.9374(9) 0.7994(10) 0.7538(7) 0.051(3) Uani 1 1 d . . . . .
H9A H 0.964802 0.767181 0.706778 0.062 Uiso 1 1 calc R U . . .
C10 C 0.9762(9) 0.8156(10) 0.8400(8) 0.060(3) Uani 1 1 d . . . . .
H10A H 1.030998 0.794122 0.851458 0.072 Uiso 1 1 calc R U . . .
C11 C 0.9347(8) 0.8636(9) 0.9103(7) 0.051(3) Uani 1 1 d . . . . .
H11A H 0.958950 0.870157 0.967970 0.061 Uiso 1 1 calc R U . . .
C12 C 0.8580(8) 0.9011(9) 0.8946(6) 0.043(2) Uani 1 1 d . . . . .
H12A H 0.834719 0.937258 0.942345 0.051 Uiso 1 1 calc R U . . .
C13 C 0.8138(7) 0.8864(8) 0.8090(6) 0.033(2) Uani 1 1 d . . . . .
C14 C 0.6864(8) 1.0425(9) 0.9713(6) 0.034(2) Uani 1 1 d . . . . .
C15 C 0.7710(8) 1.1583(8) 0.9954(6) 0.038(2) Uani 1 1 d . . . . .
H15A H 0.820840 1.191014 0.956172 0.046 Uiso 1 1 calc R U . . .
C16 C 0.7788(9) 1.2226(9) 1.0781(6) 0.046(3) Uani 1 1 d . . . . .
C17 C 0.7054(10) 1.1749(11) 1.1382(7) 0.055(3) Uani 1 1 d . . . . .
H17A H 0.711428 1.222916 1.193293 0.066 Uiso 1 1 calc R U . . .
C18 C 0.6258(9) 1.0607(11) 1.1186(6) 0.049(3) Uani 1 1 d . . . . .
H18A H 0.578995 1.027888 1.159378 0.058 Uiso 1 1 calc R U . . .
C19 C 0.6182(8) 0.9957(9) 1.0339(6) 0.039(2) Uani 1 1 d . . . . .
C20 C 0.5681(8) 0.8593(9) 0.9116(6) 0.036(2) Uani 1 1 d . . . . .
C21 C 0.5182(8) 0.7489(8) 0.8500(6) 0.034(2) Uani 1 1 d . . . . .
C22 C 0.4294(9) 0.6460(10) 0.8626(8) 0.055(3) Uani 1 1 d . . . . .
H22A H 0.395491 0.645272 0.914474 0.066 Uiso 1 1 calc R U . . .
C23 C 0.3931(11) 0.5444(10) 0.7948(9) 0.078(4) Uani 1 1 d . . . . .
H23A H 0.335812 0.473893 0.802149 0.094 Uiso 1 1 calc R U . . .
C24 C 0.4399(11) 0.5469(11) 0.7191(9) 0.080(4) Uani 1 1 d . . . . .
H24A H 0.413265 0.478389 0.674164 0.096 Uiso 1 1 calc R U . . .
C25 C 0.5287(10) 0.6516(9) 0.7063(7) 0.062(3) Uani 1 1 d . . . . .
H25A H 0.559688 0.651250 0.653223 0.074 Uiso 1 1 calc R U . . .
C26 C 0.5700(8) 0.7541(9) 0.7713(6) 0.038(2) Uani 1 1 d . . . . .
C27 C 0.8352(7) 1.1175(8) 0.6420(6) 0.033(2) Uani 1 1 d . . . . .
C28 C 0.9206(8) 1.1014(10) 0.5991(7) 0.048(3) Uani 1 1 d . . . . .
H28A H 0.976700 1.097790 0.631870 0.057 Uiso 1 1 calc R U . . .
C29 C 0.9244(9) 1.0906(11) 0.5099(7) 0.058(3) Uani 1 1 d . . . . .
H29A H 0.980967 1.077337 0.483137 0.069 Uiso 1 1 calc R U . . .
C30 C 0.8453(9) 1.0993(10) 0.4604(7) 0.055(3) Uani 1 1 d . . . . .
C31 C 0.7599(9) 1.1173(10) 0.5008(7) 0.056(3) Uani 1 1 d . . . . .
H31A H 0.706270 1.124015 0.467759 0.067 Uiso 1 1 calc R U . . .
C32 C 0.7545(9) 1.1251(9) 0.5900(7) 0.050(3) Uani 1 1 d . . . . .
H32A H 0.696097 1.135632 0.615962 0.060 Uiso 1 1 calc R U . . .
C33 C 0.7778(12) 1.0909(17) 0.3177(8) 0.119(7) Uani 1 1 d . . . . .
H33A H 0.797227 1.081202 0.258512 0.178 Uiso 1 1 calc R U . . .
H33B H 0.702536 1.029090 0.318955 0.178 Uiso 1 1 calc R U . . .
H33C H 0.779046 1.164742 0.337238 0.178 Uiso 1 1 calc R U . . .
C34 C 0.9627(7) 1.1919(8) 0.8148(6) 0.034(2) Uani 1 1 d . . . . .
C35 C 1.0127(8) 1.3036(9) 0.8723(7) 0.050(3) Uani 1 1 d . . . . .
H35A H 0.971336 1.344278 0.882293 0.060 Uiso 1 1 calc R U . . .
C36 C 1.1212(9) 1.3535(10) 0.9139(8) 0.056(3) Uani 1 1 d . . . . .
H36A H 1.152141 1.427067 0.953303 0.068 Uiso 1 1 calc R U . . .
C37 C 1.1874(8) 1.2966(11) 0.8988(8) 0.058(3) Uani 1 1 d . . . . .
C38 C 1.1395(8) 1.1846(10) 0.8422(7) 0.046(3) Uani 1 1 d . . . . .
H38A H 1.181990 1.145105 0.831895 0.055 Uiso 1 1 calc R U . . .
C39 C 1.0295(8) 1.1334(9) 0.8020(6) 0.042(2) Uani 1 1 d . . . . .
H39A H 0.997348 1.058043 0.765261 0.050 Uiso 1 1 calc R U . . .
C40 C 1.3677(11) 1.3101(15) 0.9357(10) 0.110(6) Uani 1 1 d . . . . .
H40A H 1.440723 1.364345 0.970116 0.165 Uiso 1 1 calc R U . . .
H40B H 1.333172 1.240860 0.956572 0.165 Uiso 1 1 calc R U . . .
H40C H 1.378265 1.289905 0.874805 0.165 Uiso 1 1 calc R U . . .
C41 C 0.7667(7) 1.2244(8) 0.7916(6) 0.033(2) Uani 1 1 d . . . . .
C42 C 0.8211(8) 1.3307(8) 0.7713(7) 0.043(3) Uani 1 1 d . . . . .
H42A H 0.884105 1.347420 0.740301 0.051 Uiso 1 1 calc R U . . .
C43 C 0.7848(8) 1.4131(9) 0.7958(7) 0.045(3) Uani 1 1 d . . . . .
H43A H 0.825751 1.485846 0.784353 0.053 Uiso 1 1 calc R U . . .
C44 C 0.6878(8) 1.3871(9) 0.8372(7) 0.043(3) Uani 1 1 d . . . . .
C45 C 0.6334(8) 1.2813(9) 0.8589(6) 0.040(2) Uani 1 1 d . . . . .
H45A H 0.570508 1.264795 0.890060 0.048 Uiso 1 1 calc R U . . .
C46 C 0.6708(8) 1.2001(8) 0.8351(6) 0.033(2) Uani 1 1 d . . . . .
H46A H 0.631288 1.128340 0.848346 0.040 Uiso 1 1 calc R U . . .
C47 C 0.6939(12) 1.5701(11) 0.8419(9) 0.086(5) Uani 1 1 d . . . . .
H47A H 0.651818 1.610833 0.862631 0.129 Uiso 1 1 calc R U . . .
H47B H 0.771439 1.615010 0.870646 0.129 Uiso 1 1 calc R U . . .
H47C H 0.694081 1.559204 0.779200 0.129 Uiso 1 1 calc R U . . .
C48 C 0.662(2) 1.396(2) 0.4540(10) 0.129 Uiso 0.25 1 d D U P . .
H48A H 0.593745 1.324108 0.426887 0.103 Uiso 0.25 1 d R U P . .
H48B H 0.703005 1.431958 0.409827 0.103 Uiso 0.25 1 d R U P . .
Cl4 Cl 0.7296(15) 1.3613(15) 0.5318(14) 0.166(6) Uiso 0.25 1 d D . P . .
Cl5 Cl 0.6172(15) 1.4754(15) 0.5380(14) 0.166(6) Uiso 0.25 1 d D . P . .
O6' O 0.888(3) 1.568(3) 0.324(2) 0.164(11) Uiso 0.5 1 d . . P A 1
O6 O 0.924(5) 1.564(5) 0.397(4) 0.35(3) Uiso 0.5 1 d . . P B 2
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'
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'
P P 0.1023 0.0942 '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
C13 Ir N1 80.7(3) . . ?
C13 Ir C26 88.3(4) . . ?
N1 Ir C26 90.5(3) . . ?
C13 Ir N2 91.3(3) . . ?
N1 Ir N2 167.5(3) . . ?
C26 Ir N2 79.5(3) . . ?
C13 Ir P 97.3(3) . . ?
N1 Ir P 90.2(2) . . ?
C26 Ir P 174.3(3) . . ?
N2 Ir P 100.5(2) . . ?
C13 Ir Cl1 171.6(3) . . ?
N1 Ir Cl1 93.4(2) . . ?
C26 Ir Cl1 85.8(3) . . ?
N2 Ir Cl1 93.40(19) . . ?
P Ir Cl1 88.58(8) . . ?
C27 P C41 101.9(4) . . ?
C27 P C34 104.4(4) . . ?
C41 P C34 103.0(4) . . ?
C27 P Ir 110.2(3) . . ?
C41 P Ir 117.5(3) . . ?
C34 P Ir 118.0(3) . . ?
C7 O1 C6 104.5(7) . . ?
C20 O2 C19 103.8(7) . . ?
C30 O3 C33 118.4(10) . . ?
C40 O4 C37 119.2(11) . . ?
C44 O5 C47 118.3(8) . . ?
C7 N1 C1 106.1(7) . . ?
C7 N1 Ir 112.1(6) . . ?
C1 N1 Ir 141.8(6) . . ?
C20 N2 C14 107.0(7) . . ?
C20 N2 Ir 112.1(6) . . ?
C14 N2 Ir 140.7(6) . . ?
C2 C1 N1 132.8(9) . . ?
C2 C1 C6 119.4(9) . . ?
N1 C1 C6 107.8(8) . . ?
C1 C2 C3 117.2(10) . . ?
C1 C2 H2A 121.4 . . ?
C3 C2 H2A 121.4 . . ?
C2 C3 C4 122.1(10) . . ?
C2 C3 Cl2 119.6(9) . . ?
C4 C3 Cl2 118.2(8) . . ?
C5 C4 C3 121.3(10) . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
C4 C5 C6 116.2(11) . . ?
C4 C5 H5A 121.9 . . ?
C6 C5 H5A 121.9 . . ?
C5 C6 C1 123.7(10) . . ?
C5 C6 O1 128.5(10) . . ?
C1 C6 O1 107.7(8) . . ?
N1 C7 O1 113.9(8) . . ?
N1 C7 C8 121.4(8) . . ?
O1 C7 C8 124.7(8) . . ?
C9 C8 C13 123.7(9) . . ?
C9 C8 C7 125.0(9) . . ?
C13 C8 C7 111.3(8) . . ?
C10 C9 C8 117.5(10) . . ?
C10 C9 H9A 121.3 . . ?
C8 C9 H9A 121.3 . . ?
C9 C10 C11 121.2(10) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C12 C11 C10 120.1(10) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 121.9(10) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C12 C13 C8 115.5(8) . . ?
C12 C13 Ir 130.0(7) . . ?
C8 C13 Ir 114.3(6) . . ?
C15 C14 N2 134.4(8) . . ?
C15 C14 C19 118.9(9) . . ?
N2 C14 C19 106.7(9) . . ?
C16 C15 C14 117.9(9) . . ?
C16 C15 H15A 121.0 . . ?
C14 C15 H15A 121.0 . . ?
C15 C16 C17 121.9(10) . . ?
C15 C16 Cl3 118.9(8) . . ?
C17 C16 Cl3 119.2(8) . . ?
C18 C17 C16 121.9(10) . . ?
C18 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C17 C18 C19 115.8(10) . . ?
C17 C18 H18A 122.1 . . ?
C19 C18 H18A 122.1 . . ?
C18 C19 C14 123.4(10) . . ?
C18 C19 O2 127.6(9) . . ?
C14 C19 O2 109.0(8) . . ?
N2 C20 O2 113.4(8) . . ?
N2 C20 C21 122.4(8) . . ?
O2 C20 C21 124.0(8) . . ?
C22 C21 C20 125.8(9) . . ?
C22 C21 C26 122.8(9) . . ?
C20 C21 C26 111.4(8) . . ?
C23 C22 C21 117.6(10) . . ?
C23 C22 H22A 121.2 . . ?
C21 C22 H22A 121.2 . . ?
C24 C23 C22 120.8(11) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C23 C24 C25 121.2(12) . . ?
C23 C24 H24A 119.4 . . ?
C25 C24 H24A 119.4 . . ?
C26 C25 C24 120.8(11) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C25 C26 C21 116.7(9) . . ?
C25 C26 Ir 128.7(8) . . ?
C21 C26 Ir 114.4(7) . . ?
C28 C27 C32 116.6(9) . . ?
C28 C27 P 124.2(7) . . ?
C32 C27 P 119.0(7) . . ?
C29 C28 C27 122.1(9) . . ?
C29 C28 H28A 118.9 . . ?
C27 C28 H28A 118.9 . . ?
C30 C29 C28 120.4(10) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
O3 C30 C29 114.8(10) . . ?
O3 C30 C31 125.9(10) . . ?
C29 C30 C31 119.3(10) . . ?
C32 C31 C30 120.3(10) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C31 C32 C27 121.3(9) . . ?
C31 C32 H32A 119.3 . . ?
C27 C32 H32A 119.3 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 117.4(9) . . ?
C35 C34 P 123.8(7) . . ?
C39 C34 P 118.7(7) . . ?
C36 C35 C34 120.7(10) . . ?
C36 C35 H35A 119.7 . . ?
C34 C35 H35A 119.7 . . ?
C35 C36 C37 121.4(11) . . ?
C35 C36 H36A 119.3 . . ?
C37 C36 H36A 119.3 . . ?
O4 C37 C38 126.0(11) . . ?
O4 C37 C36 114.9(12) . . ?
C38 C37 C36 119.2(9) . . ?
C39 C38 C37 119.3(10) . . ?
C39 C38 H38A 120.3 . . ?
C37 C38 H38A 120.3 . . ?
C38 C39 C34 121.9(10) . . ?
C38 C39 H39A 119.0 . . ?
C34 C39 H39A 119.0 . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 117.9(8) . . ?
C42 C41 P 120.9(7) . . ?
C46 C41 P 121.1(7) . . ?
C43 C42 C41 122.0(9) . . ?
C43 C42 H42A 119.0 . . ?
C41 C42 H42A 119.0 . . ?
C44 C43 C42 119.7(9) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
O5 C44 C43 125.7(9) . . ?
O5 C44 C45 115.6(9) . . ?
C43 C44 C45 118.7(9) . . ?
C46 C45 C44 121.1(9) . . ?
C46 C45 H45A 119.4 . . ?
C44 C45 H45A 119.4 . . ?
C45 C46 C41 120.5(9) . . ?
C45 C46 H46A 119.8 . . ?
C41 C46 H46A 119.8 . . ?
O5 C47 H47A 109.5 . . ?
O5 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O5 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Cl4 C48 Cl5 92.78(7) . . ?
Cl4 C48 H48A 105.2 . . ?
Cl5 C48 H48A 106.1 . . ?
Cl4 C48 H48B 120.4 . . ?
Cl5 C48 H48B 119.5 . . ?
H48A C48 H48B 110.5 . . ?
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
Ir C13 2.033(9) . ?
Ir N1 2.046(7) . ?
Ir C26 2.062(10) . ?
Ir N2 2.067(7) . ?
Ir P 2.416(2) . ?
Ir Cl1 2.480(2) . ?
Cl2 C3 1.724(11) . ?
Cl3 C16 1.726(11) . ?
P C27 1.827(9) . ?
P C41 1.830(9) . ?
P C34 1.836(9) . ?
O1 C7 1.363(10) . ?
O1 C6 1.408(12) . ?
O2 C20 1.367(10) . ?
O2 C19 1.391(12) . ?
O3 C30 1.349(12) . ?
O3 C33 1.405(14) . ?
O4 C40 1.367(14) . ?
O4 C37 1.387(12) . ?
O5 C44 1.353(11) . ?
O5 C47 1.441(13) . ?
N1 C7 1.328(11) . ?
N1 C1 1.395(11) . ?
N2 C20 1.316(11) . ?
N2 C14 1.385(11) . ?
C1 C2 1.365(12) . ?
C1 C6 1.400(13) . ?
C2 C3 1.380(14) . ?
C2 H2A 0.9300 . ?
C3 C4 1.393(15) . ?
C4 C5 1.353(15) . ?
C4 H4A 0.9300 . ?
C5 C6 1.369(14) . ?
C5 H5A 0.9300 . ?
C7 C8 1.424(12) . ?
C8 C9 1.387(12) . ?
C8 C13 1.422(12) . ?
C9 C10 1.378(14) . ?
C9 H9A 0.9300 . ?
C10 C11 1.394(15) . ?
C10 H10A 0.9300 . ?
C11 C12 1.373(13) . ?
C11 H11A 0.9300 . ?
C12 C13 1.399(12) . ?
C12 H12A 0.9300 . ?
C14 C15 1.384(13) . ?
C14 C19 1.390(12) . ?
C15 C16 1.357(13) . ?
C15 H15A 0.9300 . ?
C16 C17 1.394(15) . ?
C17 C18 1.352(15) . ?
C17 H17A 0.9300 . ?
C18 C19 1.387(13) . ?
C18 H18A 0.9300 . ?
C20 C21 1.411(13) . ?
C21 C22 1.394(13) . ?
C21 C26 1.413(12) . ?
C22 C23 1.393(16) . ?
C22 H22A 0.9300 . ?
C23 C24 1.342(17) . ?
C23 H23A 0.9300 . ?
C24 C25 1.409(15) . ?
C24 H24A 0.9300 . ?
C25 C26 1.371(13) . ?
C25 H25A 0.9300 . ?
C27 C28 1.398(12) . ?
C27 C32 1.400(13) . ?
C28 C29 1.377(13) . ?
C28 H28A 0.9300 . ?
C29 C30 1.369(14) . ?
C29 H29A 0.9300 . ?
C30 C31 1.391(14) . ?
C31 C32 1.383(14) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.395(13) . ?
C34 C39 1.422(12) . ?
C35 C36 1.360(14) . ?
C35 H35A 0.9300 . ?
C36 C37 1.399(15) . ?
C36 H36A 0.9300 . ?
C37 C38 1.394(15) . ?
C38 C39 1.366(13) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.379(12) . ?
C41 C46 1.384(11) . ?
C42 C43 1.379(13) . ?
C42 H42A 0.9300 . ?
C43 C44 1.376(13) . ?
C43 H43A 0.9300 . ?
C44 C45 1.384(13) . ?
C45 C46 1.374(12) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 Cl4 1.7798(10) . ?
C48 Cl5 1.7800(10) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
