# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2093248'
loop_
_audit_author_name
_audit_author_address
'Li-Jun Zhao'
;YanTai University
China
;
_audit_update_record             
;
2021-06-30 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'4-(picolinamido)benzoic acid pentamethylcyclopentadiene iridium complex'
_chemical_name_common            '[Cp*Ir(pba)Cl]'
_chemical_melting_point          296
_chemical_formula_moiety         'C23 H24 Cl Ir N2 O3'
_chemical_formula_sum            'C23 H24 Cl Ir N2 O3'
_chemical_formula_weight         604.09

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   12.4748(8)
_cell_length_b                   16.3845(11)
_cell_length_c                   21.7988(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.3271(17)
_cell_angle_gamma                90
_cell_volume                     4442.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    6.157
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36633
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.056
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7811
_reflns_number_gt                5499
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7811
_refine_ls_number_parameters     541
_refine_ls_number_restraints     2548
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1657
_refine_ls_wR_factor_gt          0.1475
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.91353(3) 0.73867(2) 0.12384(2) 0.02914(16) Uani 1 1 d . . . . .
Ir2 Ir 1.40779(3) 0.73506(2) -0.11040(2) 0.02817(16) Uani 1 1 d . . . . .
Cl1 Cl 0.7246(2) 0.73357(16) 0.09187(13) 0.0473(7) Uani 1 1 d . . . . .
Cl2 Cl 1.2156(2) 0.74755(15) -0.13337(13) 0.0456(7) Uani 1 1 d . . . . .
N2 N 0.8684(7) 0.7594(4) 0.2136(4) 0.0298(19) Uani 1 1 d . . . . .
N1 N 0.8907(6) 0.8657(5) 0.1279(3) 0.0326(19) Uani 1 1 d . . . . .
N3 N 1.4094(6) 0.8630(5) -0.1084(3) 0.033(2) Uani 1 1 d . . . . .
N4 N 1.3806(7) 0.7631(4) -0.0188(4) 0.0312(19) Uani 1 1 d . . . . .
O2 O 0.6977(6) 0.4754(4) 0.3750(3) 0.054(2) Uani 1 1 d . . . . .
H2B H 0.686286 0.443071 0.403101 0.081 Uiso 1 1 calc R U . . .
C14 C 1.0792(8) 0.7347(6) 0.1046(5) 0.0434(12) Uani 1 1 d D U . . .
O4 O 1.3680(6) 0.8672(4) 0.0512(3) 0.0450(18) Uani 1 1 d . . . . .
O3 O 0.8350(6) 0.5127(5) 0.4396(3) 0.061(2) Uani 1 1 d . . . . .
C35 C 1.3295(8) 0.5796(6) 0.1098(5) 0.0394(13) Uani 1 1 d . U . . .
C31 C 1.4294(8) 0.6961(6) 0.0795(4) 0.0404(12) Uani 1 1 d . U . . .
H31A H 1.484963 0.734109 0.087887 0.048 Uiso 1 1 calc R U . . .
O5 O 1.2340(6) 0.4674(4) 0.1434(3) 0.055(2) Uani 1 1 d . . . . .
H5A H 1.226715 0.434861 0.171940 0.083 Uiso 1 1 calc R U . . .
C8 C 0.9131(8) 0.6919(6) 0.3127(4) 0.0415(14) Uani 1 1 d . U . . .
H8A H 0.967218 0.730777 0.322387 0.050 Uiso 1 1 calc R U . . .
C30 C 1.3631(8) 0.7024(6) 0.0257(5) 0.0388(12) Uani 1 1 d . U . . .
C7 C 0.8545(8) 0.6951(6) 0.2567(5) 0.0409(14) Uani 1 1 d . U . . .
C12 C 0.8119(8) 0.5744(6) 0.3411(5) 0.0404(16) Uani 1 1 d . U . . .
C38 C 1.5224(7) 0.6376(5) -0.0913(4) 0.0383(14) Uani 1 1 d . U . . .
C37 C 1.5720(8) 0.7001(6) -0.1231(4) 0.0400(13) Uani 1 1 d . U . . .
C39 C 1.4318(8) 0.6078(6) -0.1275(5) 0.0384(14) Uani 1 1 d . U . . .
C11 C 0.7569(8) 0.5747(6) 0.2842(4) 0.0412(15) Uani 1 1 d . U . . .
H11A H 0.704278 0.534771 0.274258 0.049 Uiso 1 1 calc R U . . .
C13 C 0.7857(9) 0.5162(6) 0.3898(5) 0.0415(18) Uani 1 1 d . U . . .
O1 O 0.8196(7) 0.8541(4) 0.2822(3) 0.059(2) Uani 1 1 d . . . . .
C33 C 1.4140(7) 0.6343(6) 0.1205(4) 0.0402(13) Uani 1 1 d . U . . .
H33A H 1.460906 0.628999 0.156097 0.048 Uiso 1 1 calc R U . . .
C29 C 1.3809(8) 0.8415(6) -0.0026(5) 0.0396(13) Uani 1 1 d . U . . .
C34 C 1.2635(8) 0.5862(6) 0.0578(4) 0.0402(13) Uani 1 1 d . U . . .
H34A H 1.205403 0.549935 0.050856 0.048 Uiso 1 1 calc R U . . .
C5 C 0.8633(8) 0.8950(6) 0.1812(5) 0.0398(14) Uani 1 1 d . U . . .
C44 C 1.3611(8) 0.5358(6) -0.1154(5) 0.044(2) Uani 1 1 d . U . . .
H44A H 1.305304 0.530693 -0.148658 0.066 Uiso 1 1 calc R U . . .
H44B H 1.404226 0.486434 -0.112970 0.066 Uiso 1 1 calc R U . . .
H44C H 1.328468 0.543862 -0.076895 0.066 Uiso 1 1 calc R U . . .
C10 C 0.8929(8) 0.6325(6) 0.3541(5) 0.0405(16) Uani 1 1 d . U . . .
H10A H 0.933921 0.630465 0.392067 0.049 Uiso 1 1 calc R U . . .
C2 C 0.8829(8) 1.0009(6) 0.0861(5) 0.0464(17) Uani 1 1 d . U . . .
H2A H 0.888802 1.035865 0.052289 0.056 Uiso 1 1 calc R U . . .
C42 C 1.6718(9) 0.7478(6) -0.1038(6) 0.051(2) Uani 1 1 d . U . . .
H42A H 1.685727 0.786936 -0.135679 0.077 Uiso 1 1 calc R U . . .
H42B H 1.661802 0.776514 -0.065773 0.077 Uiso 1 1 calc R U . . .
H42C H 1.732316 0.710780 -0.097656 0.077 Uiso 1 1 calc R U . . .
C1 C 0.8962(8) 0.9158(6) 0.0790(5) 0.0445(15) Uani 1 1 d . U . . .
H1A H 0.908907 0.894145 0.040338 0.053 Uiso 1 1 calc R U . . .
O6 O 1.3726(7) 0.5073(5) 0.2040(3) 0.068(2) Uani 1 1 d . . . . .
C28 C 1.3942(8) 0.8995(6) -0.0534(5) 0.0400(13) Uani 1 1 d . U . . .
C6 C 0.8488(8) 0.8338(6) 0.2309(5) 0.0429(13) Uani 1 1 d . U . . .
C32 C 1.2810(8) 0.6466(6) 0.0141(5) 0.0402(12) Uani 1 1 d . U . . .
H32A H 1.237230 0.649196 -0.022887 0.048 Uiso 1 1 calc R U . . .
C9 C 0.7789(8) 0.6341(6) 0.2412(5) 0.0421(14) Uani 1 1 d . U . . .
H9A H 0.743051 0.633141 0.201679 0.050 Uiso 1 1 calc R U . . .
C15 C 1.0607(7) 0.6746(6) 0.1481(5) 0.0442(12) Uani 1 1 d D U . . .
C43 C 1.5622(8) 0.6038(6) -0.0304(4) 0.0425(19) Uani 1 1 d . U . . .
H43A H 1.513819 0.561257 -0.018444 0.064 Uiso 1 1 calc R U . . .
H43B H 1.633513 0.581054 -0.033114 0.064 Uiso 1 1 calc R U . . .
H43C H 1.565291 0.646962 0.000142 0.064 Uiso 1 1 calc R U . . .
C24 C 1.4176(8) 0.9123(6) -0.1576(5) 0.0432(15) Uani 1 1 d . U . . .
H24A H 1.424027 0.889378 -0.196696 0.052 Uiso 1 1 calc R U . . .
C25 C 1.4167(8) 0.9979(6) -0.1506(5) 0.0444(17) Uani 1 1 d . U . . .
H25A H 1.426522 1.031105 -0.184874 0.053 Uiso 1 1 calc R U . . .
C36 C 1.3160(9) 0.5152(6) 0.1577(5) 0.0428(15) Uani 1 1 d . U . . .
C3 C 0.8612(8) 1.0325(6) 0.1421(5) 0.0463(18) Uani 1 1 d . U . . .
H3A H 0.856486 1.089171 0.148208 0.056 Uiso 1 1 calc R U . . .
C4 C 0.8468(8) 0.9789(6) 0.1887(5) 0.0440(15) Uani 1 1 d . U . . .
H4A H 0.825521 0.998568 0.226450 0.053 Uiso 1 1 calc R U . . .
C41 C 1.5140(8) 0.7070(6) -0.1828(5) 0.0422(14) Uani 1 1 d . U . . .
C27 C 1.3900(7) 0.9817(6) -0.0444(5) 0.0408(15) Uani 1 1 d . U . . .
H27A H 1.379487 1.003536 -0.005390 0.049 Uiso 1 1 calc R U . . .
C26 C 1.4021(8) 1.0335(6) -0.0959(5) 0.0434(17) Uani 1 1 d . U . . .
H26A H 1.399903 1.090627 -0.091955 0.052 Uiso 1 1 calc R U . . .
C40 C 1.4309(8) 0.6511(6) -0.1861(5) 0.0417(14) Uani 1 1 d . U . . .
C17 C 0.9564(8) 0.6402(6) 0.0641(4) 0.0459(13) Uani 1 1 d D U . . .
C16 C 0.9888(8) 0.6176(6) 0.1241(4) 0.0466(12) Uani 1 1 d D U . . .
C45 C 1.3515(8) 0.6367(6) -0.2399(5) 0.055(2) Uani 1 1 d . U . . .
H45A H 1.301794 0.594071 -0.229852 0.083 Uiso 1 1 calc R U . . .
H45B H 1.311911 0.686634 -0.249578 0.083 Uiso 1 1 calc R U . . .
H45C H 1.389181 0.620124 -0.275171 0.083 Uiso 1 1 calc R U . . .
C46 C 1.5398(10) 0.7588(6) -0.2382(6) 0.056(2) Uani 1 1 d . U . . .
H46A H 1.600454 0.794111 -0.226778 0.084 Uiso 1 1 calc R U . . .
H46B H 1.557413 0.723372 -0.271647 0.084 Uiso 1 1 calc R U . . .
H46C H 1.477742 0.791898 -0.251414 0.084 Uiso 1 1 calc R U . . .
C18 C 1.0089(8) 0.7126(6) 0.0498(5) 0.0471(12) Uani 1 1 d D U . . .
C21 C 0.9596(9) 0.5395(7) 0.1588(5) 0.061(2) Uani 1 1 d . U . . .
H21A H 0.907448 0.508044 0.133354 0.091 Uiso 1 1 calc R U . . .
H21B H 1.023803 0.506970 0.167891 0.091 Uiso 1 1 calc R U . . .
H21C H 0.929108 0.554299 0.196889 0.091 Uiso 1 1 calc R U . . .
C20 C 1.1200(8) 0.6714(7) 0.2143(5) 0.0584(19) Uani 1 1 d . U . . .
H20A H 1.166498 0.718644 0.220296 0.088 Uiso 1 1 calc R U . . .
H20B H 1.067338 0.671635 0.244823 0.088 Uiso 1 1 calc R U . . .
H20C H 1.162768 0.622032 0.218534 0.088 Uiso 1 1 calc R U . . .
C19 C 1.1516(8) 0.8042(7) 0.1114(5) 0.0631(19) Uani 1 1 d . U . . .
H19A H 1.147604 0.835387 0.073500 0.095 Uiso 1 1 calc R U . . .
H19B H 1.130822 0.838637 0.144765 0.095 Uiso 1 1 calc R U . . .
H19C H 1.224615 0.785070 0.120628 0.095 Uiso 1 1 calc R U . . .
C23 C 1.0093(10) 0.7485(7) -0.0128(6) 0.064(2) Uani 1 1 d . U . . .
H23A H 1.051026 0.798539 -0.010901 0.096 Uiso 1 1 calc R U . . .
H23B H 1.040911 0.710057 -0.040042 0.096 Uiso 1 1 calc R U . . .
H23C H 0.936038 0.760493 -0.028392 0.096 Uiso 1 1 calc R U . . .
C22 C 0.8819(9) 0.5908(7) 0.0235(6) 0.072(2) Uani 1 1 d . U . . .
H22A H 0.870053 0.617525 -0.016095 0.109 Uiso 1 1 calc R U . . .
H22B H 0.912646 0.537187 0.018041 0.109 Uiso 1 1 calc R U . . .
H22C H 0.813890 0.585277 0.042023 0.109 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ir1 N1 2.103(8) . ?
Ir1 N2 2.104(8) . ?
Ir1 C15 2.146(9) . ?
Ir1 C14 2.141(11) . ?
Ir1 C18 2.120(11) . ?
Ir1 C17 2.166(10) . ?
Ir1 C16 2.194(10) . ?
Ir1 Cl1 2.408(2) . ?
Ir2 N4 2.101(8) . ?
Ir2 N3 2.097(8) . ?
Ir2 C39 2.143(10) . ?
Ir2 C37 2.165(10) . ?
Ir2 C38 2.163(9) . ?
Ir2 C40 2.184(10) . ?
Ir2 C41 2.185(11) . ?
Ir2 Cl2 2.421(3) . ?
N2 C6 1.304(12) . ?
N2 C7 1.432(13) . ?
N1 C5 1.328(12) . ?
N1 C1 1.350(12) . ?
N3 C24 1.353(12) . ?
N3 C28 1.365(12) . ?
N4 C29 1.333(12) . ?
N4 C30 1.418(13) . ?
O2 C13 1.305(13) . ?
C14 C15 1.399(10) . ?
C14 C19 1.455(13) . ?
C14 C18 1.473(11) . ?
O4 C29 1.266(11) . ?
O3 C13 1.209(11) . ?
C35 C33 1.390(12) . ?
C35 C34 1.355(12) . ?
C35 C36 1.503(14) . ?
C31 C33 1.374(13) . ?
C31 C30 1.386(12) . ?
O5 C36 1.308(12) . ?
C8 C7 1.375(13) . ?
C8 C10 1.365(13) . ?
C30 C32 1.382(13) . ?
C7 C9 1.397(13) . ?
C12 C11 1.370(12) . ?
C12 C10 1.401(13) . ?
C12 C13 1.481(14) . ?
C38 C37 1.406(13) . ?
C38 C39 1.415(12) . ?
C38 C43 1.490(12) . ?
C37 C41 1.445(13) . ?
C37 C42 1.502(13) . ?
C39 C40 1.461(13) . ?
C39 C44 1.508(13) . ?
C11 C9 1.394(13) . ?
O1 C6 1.247(11) . ?
C29 C28 1.479(13) . ?
C34 C32 1.402(13) . ?
C5 C4 1.401(13) . ?
C5 C6 1.497(13) . ?
C2 C3 1.373(14) . ?
C2 C1 1.413(14) . ?
O6 C36 1.194(11) . ?
C28 C27 1.363(13) . ?
C15 C16 1.370(10) . ?
C15 C20 1.571(13) . ?
C24 C25 1.411(14) . ?
C25 C26 1.352(14) . ?
C3 C4 1.366(13) . ?
C41 C40 1.381(13) . ?
C41 C46 1.531(15) . ?
C27 C26 1.424(13) . ?
C40 C45 1.496(12) . ?
C17 C16 1.390(10) . ?
C17 C18 1.403(11) . ?
C17 C22 1.475(13) . ?
C16 C21 1.545(14) . ?
C18 C23 1.487(16) . ?

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
N1 Ir1 N2 75.8(3) . . ?
N1 Ir1 C15 126.1(3) . . ?
N2 Ir1 C15 97.7(3) . . ?
N1 Ir1 C14 100.0(3) . . ?
N2 Ir1 C14 121.1(3) . . ?
C15 Ir1 C14 38.1(3) . . ?
N1 Ir1 C18 108.4(4) . . ?
N2 Ir1 C18 161.0(3) . . ?
C15 Ir1 C18 64.6(4) . . ?
C14 Ir1 C18 40.4(3) . . ?
N1 Ir1 C17 143.4(3) . . ?
N2 Ir1 C17 140.8(3) . . ?
C15 Ir1 C17 62.5(4) . . ?
C14 Ir1 C17 64.8(4) . . ?
C18 Ir1 C17 38.2(3) . . ?
N1 Ir1 C16 162.4(3) . . ?
N2 Ir1 C16 106.7(3) . . ?
C15 Ir1 C16 36.8(3) . . ?
C14 Ir1 C16 63.5(4) . . ?
C18 Ir1 C16 63.6(4) . . ?
C17 Ir1 C16 37.2(3) . . ?
N1 Ir1 Cl1 85.1(2) . . ?
N2 Ir1 Cl1 87.1(2) . . ?
C15 Ir1 Cl1 148.7(2) . . ?
C14 Ir1 Cl1 151.7(3) . . ?
C18 Ir1 Cl1 111.5(3) . . ?
C17 Ir1 Cl1 94.6(3) . . ?
C16 Ir1 Cl1 112.3(3) . . ?
N4 Ir2 N3 76.3(3) . . ?
N4 Ir2 C39 114.4(3) . . ?
N3 Ir2 C39 167.2(4) . . ?
N4 Ir2 C37 113.7(3) . . ?
N3 Ir2 C37 105.0(3) . . ?
C39 Ir2 C37 64.8(4) . . ?
N4 Ir2 C38 97.5(3) . . ?
N3 Ir2 C38 136.8(3) . . ?
C39 Ir2 C38 38.4(3) . . ?
C37 Ir2 C38 37.9(3) . . ?
N4 Ir2 C40 153.6(3) . . ?
N3 Ir2 C40 130.1(3) . . ?
C39 Ir2 C40 39.5(4) . . ?
C37 Ir2 C40 63.7(4) . . ?
C38 Ir2 C40 63.7(3) . . ?
N4 Ir2 C41 152.0(3) . . ?
N3 Ir2 C41 102.7(3) . . ?
C39 Ir2 C41 64.5(4) . . ?
C37 Ir2 C41 38.8(3) . . ?
C38 Ir2 C41 63.6(4) . . ?
C40 Ir2 C41 36.9(3) . . ?
N4 Ir2 Cl2 87.1(2) . . ?
N3 Ir2 Cl2 85.8(2) . . ?
C39 Ir2 Cl2 101.3(3) . . ?
C37 Ir2 Cl2 158.1(3) . . ?
C38 Ir2 Cl2 137.1(3) . . ?
C40 Ir2 Cl2 94.7(3) . . ?
C41 Ir2 Cl2 120.9(3) . . ?
C6 N2 C7 117.6(8) . . ?
C6 N2 Ir1 119.3(7) . . ?
C7 N2 Ir1 123.1(6) . . ?
C5 N1 C1 120.2(9) . . ?
C5 N1 Ir1 116.0(6) . . ?
C1 N1 Ir1 123.7(7) . . ?
C24 N3 C28 117.3(9) . . ?
C24 N3 Ir2 125.5(7) . . ?
C28 N3 Ir2 117.0(6) . . ?
C29 N4 C30 119.5(9) . . ?
C29 N4 Ir2 117.8(7) . . ?
C30 N4 Ir2 122.8(6) . . ?
C15 C14 C19 127.9(9) . . ?
C15 C14 C18 105.0(8) . . ?
C19 C14 C18 127.0(9) . . ?
C15 C14 Ir1 71.1(6) . . ?
C19 C14 Ir1 123.8(8) . . ?
C18 C14 Ir1 69.0(6) . . ?
C33 C35 C34 119.6(10) . . ?
C33 C35 C36 117.3(9) . . ?
C34 C35 C36 123.1(9) . . ?
C33 C31 C30 120.1(9) . . ?
C7 C8 C10 120.1(10) . . ?
C32 C30 C31 119.5(10) . . ?
C32 C30 N4 119.2(9) . . ?
C31 C30 N4 121.3(9) . . ?
C8 C7 C9 119.5(10) . . ?
C8 C7 N2 121.8(9) . . ?
C9 C7 N2 118.7(9) . . ?
C11 C12 C10 119.1(10) . . ?
C11 C12 C13 121.8(9) . . ?
C10 C12 C13 119.1(9) . . ?
C37 C38 C39 109.9(8) . . ?
C37 C38 C43 125.4(9) . . ?
C39 C38 C43 124.6(9) . . ?
C37 C38 Ir2 71.1(5) . . ?
C39 C38 Ir2 70.1(5) . . ?
C43 C38 Ir2 128.1(7) . . ?
C38 C37 C41 106.9(8) . . ?
C38 C37 C42 128.9(9) . . ?
C41 C37 C42 124.0(9) . . ?
C38 C37 Ir2 71.0(6) . . ?
C41 C37 Ir2 71.3(6) . . ?
C42 C37 Ir2 126.8(7) . . ?
C38 C39 C40 105.8(8) . . ?
C38 C39 C44 128.7(9) . . ?
C40 C39 C44 124.5(8) . . ?
C38 C39 Ir2 71.6(5) . . ?
C40 C39 Ir2 71.8(6) . . ?
C44 C39 Ir2 129.8(7) . . ?
C12 C11 C9 120.0(9) . . ?
O3 C13 O2 123.9(10) . . ?
O3 C13 C12 123.4(10) . . ?
O2 C13 C12 112.4(9) . . ?
C31 C33 C35 120.5(9) . . ?
O4 C29 N4 124.6(9) . . ?
O4 C29 C28 120.7(9) . . ?
N4 C29 C28 114.7(9) . . ?
C35 C34 C32 120.6(9) . . ?
N1 C5 C4 120.4(10) . . ?
N1 C5 C6 116.4(9) . . ?
C4 C5 C6 123.1(10) . . ?
C12 C10 C8 121.1(9) . . ?
C3 C2 C1 120.1(10) . . ?
N1 C1 C2 120.1(10) . . ?
N3 C28 C27 124.7(10) . . ?
N3 C28 C29 114.1(8) . . ?
C27 C28 C29 121.2(10) . . ?
O1 C6 N2 125.6(10) . . ?
O1 C6 C5 121.9(9) . . ?
N2 C6 C5 112.4(9) . . ?
C30 C32 C34 119.6(9) . . ?
C7 C9 C11 120.0(9) . . ?
C16 C15 C14 110.9(8) . . ?
C16 C15 C20 125.3(9) . . ?
C14 C15 C20 123.7(8) . . ?
C16 C15 Ir1 73.5(6) . . ?
C14 C15 Ir1 70.8(6) . . ?
C20 C15 Ir1 125.3(7) . . ?
N3 C24 C25 120.3(10) . . ?
C26 C25 C24 121.8(10) . . ?
O6 C36 O5 122.6(10) . . ?
O6 C36 C35 125.0(10) . . ?
O5 C36 C35 112.3(9) . . ?
C2 C3 C4 117.7(10) . . ?
C5 C4 C3 121.1(10) . . ?
C40 C41 C37 108.6(9) . . ?
C40 C41 C46 121.9(9) . . ?
C37 C41 C46 129.3(9) . . ?
C40 C41 Ir2 71.5(6) . . ?
C37 C41 Ir2 69.9(6) . . ?
C46 C41 Ir2 128.9(8) . . ?
C28 C27 C26 117.8(10) . . ?
C25 C26 C27 117.9(10) . . ?
C41 C40 C39 108.7(8) . . ?
C41 C40 C45 126.6(10) . . ?
C39 C40 C45 124.7(9) . . ?
C41 C40 Ir2 71.6(6) . . ?
C39 C40 Ir2 68.8(6) . . ?
C45 C40 Ir2 125.1(7) . . ?
C16 C17 C18 109.0(9) . . ?
C16 C17 C22 123.0(10) . . ?
C18 C17 C22 127.9(9) . . ?
C16 C17 Ir1 72.5(6) . . ?
C18 C17 Ir1 69.1(6) . . ?
C22 C17 Ir1 126.6(7) . . ?
C15 C16 C17 108.3(9) . . ?
C15 C16 C21 123.3(9) . . ?
C17 C16 C21 128.2(9) . . ?
C15 C16 Ir1 69.7(6) . . ?
C17 C16 Ir1 70.3(6) . . ?
C21 C16 Ir1 129.3(8) . . ?
C23 C18 C17 125.0(9) . . ?
C23 C18 C14 127.2(10) . . ?
C17 C18 C14 106.7(8) . . ?
C23 C18 Ir1 131.3(8) . . ?
C17 C18 Ir1 72.7(6) . . ?
C14 C18 Ir1 70.5(6) . . ?

_refine_diff_density_max         2.106
_refine_diff_density_min         -1.885
_refine_diff_density_rms         0.244


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol and diethyl ether'
