# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_EVV30_LT_auto
_database_code_depnum_ccdc_archive 'CCDC 2079418'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2021-04-22 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H31 Cl2 Ir N2'
_chemical_formula_weight         562.57

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 0.0000 0.0000 '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 -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9646(2)
_cell_length_b                   9.4002(2)
_cell_length_c                   13.4196(3)
_cell_angle_alpha                73.897(2)
_cell_angle_beta                 86.405(2)
_cell_angle_gamma                78.889(2)
_cell_volume                     1066.07(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24074
_cell_measurement_theta_min      3.4100
_cell_measurement_theta_max      78.9240

_exptl_crystal_description       blade
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    14.454
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.54566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.97a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25621
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.428
_diffrn_reflns_theta_max         79.086
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4436
_reflns_number_gt                4398
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+2.3963P] 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         4436
_refine_ls_number_parameters     234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0687
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.002
_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 0.32777(2) 0.32924(2) 0.82337(2) 0.01846(7) Uani 1 1 d . . . . .
N1 N 0.3274(3) 0.4518(3) 0.6648(2) 0.0185(6) Uani 1 1 d . . . . .
C1 C 0.3837(4) 0.6993(4) 0.6761(3) 0.0227(7) Uani 1 1 d . . . . .
H1 H 0.383074 0.645791 0.751730 0.027 Uiso 1 1 calc R U . . .
Cl1 Cl 0.42870(12) 0.10579(9) 0.76769(7) 0.02755(19) Uani 1 1 d . . . . .
Cl2 Cl 0.58646(10) 0.36364(10) 0.82933(7) 0.02530(18) Uani 1 1 d . . . . .
N2 N 0.3234(4) 0.6241(3) 0.5166(2) 0.0226(6) Uani 1 1 d . . . . .
C2 C 0.3480(4) 0.5921(4) 0.6197(3) 0.0200(7) Uani 1 1 d . . . . .
C7 C 0.0404(5) 0.8135(5) 0.4500(4) 0.0329(9) Uani 1 1 d . . . . .
H7A H -0.055336 0.875371 0.428614 0.040 Uiso 1 1 calc R U . . .
H7B H 0.045216 0.721771 0.503117 0.040 Uiso 1 1 calc R U . . .
C6 C 0.1665(5) 0.8551(5) 0.4060(3) 0.0299(9) Uani 1 1 d . . . . .
C5 C 0.3235(4) 0.7646(4) 0.4351(3) 0.0245(7) Uani 1 1 d . . . . .
H5A H 0.374563 0.740645 0.372564 0.029 Uiso 1 1 calc R U . . .
H5AB H 0.383582 0.827000 0.458614 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2886(5) 0.3936(4) 0.5883(3) 0.0244(8) Uani 1 1 d . . . . .
H4 H 0.267379 0.295406 0.598302 0.029 Uiso 1 1 calc R U . . .
C3 C 0.2860(4) 0.5003(4) 0.4966(3) 0.0256(8) Uani 1 1 d . . . . .
H3 H 0.262687 0.491075 0.430841 0.031 Uiso 1 1 calc R U . . .
C10 C 0.5413(5) 0.7421(5) 0.6515(3) 0.0285(8) Uani 1 1 d . . . . .
H10A H 0.552665 0.782352 0.576393 0.043 Uiso 1 1 calc R U . . .
H10B H 0.619867 0.652622 0.676383 0.043 Uiso 1 1 calc R U . . .
H10C H 0.552037 0.818705 0.686088 0.043 Uiso 1 1 calc R U . . .
C15 C 0.0954(4) 0.4229(5) 0.8515(3) 0.0310(9) Uani 1 1 d . . . . .
C14 C 0.1935(4) 0.4605(5) 0.9185(3) 0.0264(8) Uani 1 1 d . . . . .
C13 C 0.2718(5) 0.3191(5) 0.9844(3) 0.0282(8) Uani 1 1 d . . . . .
C12 C 0.2231(5) 0.1986(5) 0.9582(3) 0.0303(9) Uani 1 1 d . . . . .
C9 C 0.2612(5) 0.8416(5) 0.6609(4) 0.0330(9) Uani 1 1 d . . . . .
H9A H 0.270420 0.907638 0.590970 0.050 Uiso 1 1 calc R U . . .
H9B H 0.274314 0.894655 0.712268 0.050 Uiso 1 1 calc R U . . .
H9C H 0.160422 0.813557 0.669857 0.050 Uiso 1 1 calc R U . . .
C11 C 0.1145(5) 0.2631(5) 0.8744(3) 0.0305(9) Uani 1 1 d . . . . .
C8 C 0.1701(5) 0.9980(5) 0.3215(4) 0.0386(10) Uani 1 1 d . . . . .
H8A H 0.236101 0.975632 0.264680 0.058 Uiso 1 1 calc R U . . .
H8B H 0.209592 1.069431 0.349213 0.058 Uiso 1 1 calc R U . . .
H8C H 0.067002 1.042226 0.295570 0.058 Uiso 1 1 calc R U . . .
C20 C -0.0115(5) 0.5316(6) 0.7722(4) 0.0441(11) Uani 1 1 d . . . . .
H20A H -0.004213 0.497889 0.708861 0.066 Uiso 1 1 calc R U . . .
H20B H 0.015516 0.631724 0.756210 0.066 Uiso 1 1 calc R U . . .
H20C H -0.115754 0.536189 0.799514 0.066 Uiso 1 1 calc R U . . .
C19 C 0.1957(6) 0.6132(5) 0.9295(4) 0.0372(10) Uani 1 1 d . . . . .
H19A H 0.295676 0.615523 0.953923 0.056 Uiso 1 1 calc R U . . .
H19B H 0.117322 0.637041 0.979613 0.056 Uiso 1 1 calc R U . . .
H19C H 0.175453 0.687561 0.862094 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3815(6) 0.3038(6) 1.0678(3) 0.0372(10) Uani 1 1 d . . . . .
H18A H 0.466380 0.221079 1.066817 0.056 Uiso 1 1 calc R U . . .
H18B H 0.329763 0.282404 1.135433 0.056 Uiso 1 1 calc R U . . .
H18C H 0.420185 0.397829 1.055925 0.056 Uiso 1 1 calc R U . . .
C17 C 0.2716(7) 0.0341(5) 1.0110(4) 0.0439(12) Uani 1 1 d . . . . .
H17A H 0.283848 -0.023420 0.959350 0.066 Uiso 1 1 calc R U . . .
H17B H 0.194168 0.000003 1.062202 0.066 Uiso 1 1 calc R U . . .
H17C H 0.368569 0.018254 1.046016 0.066 Uiso 1 1 calc R U . . .
C16 C 0.0294(6) 0.1775(7) 0.8255(4) 0.0483(13) Uani 1 1 d . . . . .
H16A H 0.021585 0.225234 0.750706 0.072 Uiso 1 1 calc R U . . .
H16B H -0.072711 0.178113 0.856192 0.072 Uiso 1 1 calc R U . . .
H16C H 0.083884 0.073396 0.837648 0.072 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 2.120(3) . ?
Ir1 C11 2.137(4) . ?
Ir1 C15 2.153(4) . ?
Ir1 C12 2.159(4) . ?
Ir1 C13 2.168(4) . ?
Ir1 C14 2.170(4) . ?
Ir1 Cl2 2.4115(9) . ?
Ir1 Cl1 2.4171(9) . ?
N1 C2 1.333(5) . ?
N1 C4 1.379(5) . ?
C1 C2 1.506(5) . ?
C1 C9 1.533(5) . ?
C1 C10 1.534(6) . ?
N2 C2 1.355(5) . ?
N2 C3 1.369(5) . ?
N2 C5 1.463(5) . ?
C7 C6 1.319(6) . ?
C6 C8 1.503(6) . ?
C6 C5 1.510(5) . ?
C4 C3 1.353(6) . ?
C15 C11 1.426(7) . ?
C15 C14 1.450(6) . ?
C15 C20 1.497(6) . ?
C14 C13 1.452(6) . ?
C14 C19 1.487(6) . ?
C13 C12 1.425(6) . ?
C13 C18 1.494(6) . ?
C12 C11 1.452(6) . ?
C12 C17 1.502(6) . ?
C11 C16 1.500(6) . ?

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 C11 112.72(14) . . ?
N1 Ir1 C15 94.59(14) . . ?
C11 Ir1 C15 38.82(18) . . ?
N1 Ir1 C12 151.99(15) . . ?
C11 Ir1 C12 39.52(17) . . ?
C15 Ir1 C12 65.27(17) . . ?
N1 Ir1 C13 150.63(14) . . ?
C11 Ir1 C13 65.50(16) . . ?
C15 Ir1 C13 65.27(16) . . ?
C12 Ir1 C13 38.45(16) . . ?
N1 Ir1 C14 111.95(14) . . ?
C11 Ir1 C14 65.73(16) . . ?
C15 Ir1 C14 39.19(16) . . ?
C12 Ir1 C14 65.30(16) . . ?
C13 Ir1 C14 39.11(16) . . ?
N1 Ir1 Cl2 87.38(8) . . ?
C11 Ir1 Cl2 159.86(12) . . ?
C15 Ir1 Cl2 143.13(12) . . ?
C12 Ir1 Cl2 120.51(12) . . ?
C13 Ir1 Cl2 96.49(12) . . ?
C14 Ir1 Cl2 106.56(11) . . ?
N1 Ir1 Cl1 87.20(8) . . ?
C11 Ir1 Cl1 94.56(13) . . ?
C15 Ir1 Cl1 129.40(13) . . ?
C12 Ir1 Cl1 91.19(12) . . ?
C13 Ir1 Cl1 121.98(11) . . ?
C14 Ir1 Cl1 156.30(12) . . ?
Cl2 Ir1 Cl1 87.45(3) . . ?
C2 N1 C4 107.5(3) . . ?
C2 N1 Ir1 130.9(2) . . ?
C4 N1 Ir1 121.3(2) . . ?
C2 C1 C9 112.4(3) . . ?
C2 C1 C10 114.5(3) . . ?
C9 C1 C10 110.1(3) . . ?
C2 N2 C3 108.3(3) . . ?
C2 N2 C5 129.9(3) . . ?
C3 N2 C5 121.7(3) . . ?
N1 C2 N2 108.9(3) . . ?
N1 C2 C1 125.0(3) . . ?
N2 C2 C1 126.0(3) . . ?
C7 C6 C8 123.8(4) . . ?
C7 C6 C5 123.7(4) . . ?
C8 C6 C5 112.5(4) . . ?
N2 C5 C6 113.7(3) . . ?
C3 C4 N1 108.4(3) . . ?
C4 C3 N2 106.9(3) . . ?
C11 C15 C14 108.8(4) . . ?
C11 C15 C20 124.7(4) . . ?
C14 C15 C20 126.6(4) . . ?
C11 C15 Ir1 70.0(2) . . ?
C14 C15 Ir1 71.0(2) . . ?
C20 C15 Ir1 125.8(3) . . ?
C15 C14 C13 106.8(4) . . ?
C15 C14 C19 126.5(4) . . ?
C13 C14 C19 126.0(4) . . ?
C15 C14 Ir1 69.8(2) . . ?
C13 C14 Ir1 70.4(2) . . ?
C19 C14 Ir1 131.9(3) . . ?
C12 C13 C14 108.5(4) . . ?
C12 C13 C18 126.1(4) . . ?
C14 C13 C18 125.4(4) . . ?
C12 C13 Ir1 70.4(2) . . ?
C14 C13 Ir1 70.5(2) . . ?
C18 C13 Ir1 126.3(3) . . ?
C13 C12 C11 108.1(4) . . ?
C13 C12 C17 125.6(4) . . ?
C11 C12 C17 126.3(4) . . ?
C13 C12 Ir1 71.1(2) . . ?
C11 C12 Ir1 69.5(2) . . ?
C17 C12 Ir1 126.8(3) . . ?
C15 C11 C12 107.8(4) . . ?
C15 C11 C16 125.9(4) . . ?
C12 C11 C16 126.3(4) . . ?
C15 C11 Ir1 71.2(2) . . ?
C12 C11 Ir1 71.0(2) . . ?
C16 C11 Ir1 126.4(3) . . ?

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
C4 N1 C2 N2 -0.1(4) . . . . ?
Ir1 N1 C2 N2 -174.4(2) . . . . ?
C4 N1 C2 C1 176.7(4) . . . . ?
Ir1 N1 C2 C1 2.3(5) . . . . ?
C3 N2 C2 N1 0.1(4) . . . . ?
C5 N2 C2 N1 176.3(3) . . . . ?
C3 N2 C2 C1 -176.6(4) . . . . ?
C5 N2 C2 C1 -0.4(6) . . . . ?
C9 C1 C2 N1 -118.9(4) . . . . ?
C10 C1 C2 N1 114.5(4) . . . . ?
C9 C1 C2 N2 57.3(5) . . . . ?
C10 C1 C2 N2 -69.3(5) . . . . ?
C2 N2 C5 C6 -99.2(5) . . . . ?
C3 N2 C5 C6 76.5(5) . . . . ?
C7 C6 C5 N2 0.7(6) . . . . ?
C8 C6 C5 N2 -179.5(4) . . . . ?
C2 N1 C4 C3 0.0(4) . . . . ?
Ir1 N1 C4 C3 175.0(3) . . . . ?
N1 C4 C3 N2 0.1(4) . . . . ?
C2 N2 C3 C4 -0.1(4) . . . . ?
C5 N2 C3 C4 -176.7(3) . . . . ?
C11 C15 C14 C13 -0.8(4) . . . . ?
C20 C15 C14 C13 178.1(4) . . . . ?
Ir1 C15 C14 C13 -60.9(3) . . . . ?
C11 C15 C14 C19 -172.1(4) . . . . ?
C20 C15 C14 C19 6.8(7) . . . . ?
Ir1 C15 C14 C19 127.8(4) . . . . ?
C11 C15 C14 Ir1 60.1(3) . . . . ?
C20 C15 C14 Ir1 -121.0(4) . . . . ?
C15 C14 C13 C12 0.1(4) . . . . ?
C19 C14 C13 C12 171.4(4) . . . . ?
Ir1 C14 C13 C12 -60.4(3) . . . . ?
C15 C14 C13 C18 -178.2(4) . . . . ?
C19 C14 C13 C18 -6.9(7) . . . . ?
Ir1 C14 C13 C18 121.3(4) . . . . ?
C15 C14 C13 Ir1 60.6(2) . . . . ?
C19 C14 C13 Ir1 -128.2(4) . . . . ?
C14 C13 C12 C11 0.6(4) . . . . ?
C18 C13 C12 C11 178.9(4) . . . . ?
Ir1 C13 C12 C11 -59.9(3) . . . . ?
C14 C13 C12 C17 -177.3(4) . . . . ?
C18 C13 C12 C17 1.0(7) . . . . ?
Ir1 C13 C12 C17 122.2(4) . . . . ?
C14 C13 C12 Ir1 60.5(3) . . . . ?
C18 C13 C12 Ir1 -121.2(4) . . . . ?
C14 C15 C11 C12 1.2(4) . . . . ?
C20 C15 C11 C12 -177.7(4) . . . . ?
Ir1 C15 C11 C12 62.0(3) . . . . ?
C14 C15 C11 C16 177.4(4) . . . . ?
C20 C15 C11 C16 -1.5(6) . . . . ?
Ir1 C15 C11 C16 -121.8(4) . . . . ?
C14 C15 C11 Ir1 -60.8(3) . . . . ?
C20 C15 C11 Ir1 120.3(4) . . . . ?
C13 C12 C11 C15 -1.1(4) . . . . ?
C17 C12 C11 C15 176.7(4) . . . . ?
Ir1 C12 C11 C15 -62.1(3) . . . . ?
C13 C12 C11 C16 -177.3(4) . . . . ?
C17 C12 C11 C16 0.5(7) . . . . ?
Ir1 C12 C11 C16 121.7(4) . . . . ?
C13 C12 C11 Ir1 60.9(3) . . . . ?
C17 C12 C11 Ir1 -121.2(4) . . . . ?

_refine_diff_density_max         1.141
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.136

####################################################################### 
# 
# 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_EVV15
_database_code_depnum_ccdc_archive 'CCDC 2079420'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2021-04-22 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H21 Cl2 Ir N2'
_chemical_formula_weight         480.43

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 0.0000 0.0000 '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 -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   8.44700(10)
_cell_length_b                   15.3306(2)
_cell_length_c                   24.2878(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.4640(10)
_cell_angle_gamma                90
_cell_volume                     3135.67(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17426
_cell_measurement_theta_min      3.6080
_cell_measurement_theta_max      76.1320

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.146
_exptl_absorpt_coefficient_mu    19.517
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.13798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31136
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.651
_diffrn_reflns_theta_max         72.117
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3098
_reflns_number_gt                2868
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+51.2783P] 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         3098
_refine_ls_number_parameters     178
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.085
_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 0.19874(3) 0.57349(2) 0.38328(2) 0.03646(14) Uani 1 1 d . . . . .
C1 C 0.2886(14) 0.7941(6) 0.3647(4) 0.067(3) Uani 1 1 d . . . . .
H1A H 0.401712 0.795282 0.372702 0.100 Uiso 1 1 calc R U . . .
H1B H 0.239268 0.770780 0.395772 0.100 Uiso 1 1 calc R U . . .
H1C H 0.250589 0.852204 0.357229 0.100 Uiso 1 1 calc R U . . .
N1 N 0.2498(8) 0.7392(4) 0.3165(3) 0.0430(15) Uani 1 1 d . . . . .
Cl1 Cl -0.0014(3) 0.66725(18) 0.41706(9) 0.0625(6) Uani 1 1 d . . . . .
Cl2 Cl -0.0141(3) 0.49750(16) 0.33060(11) 0.0643(7) Uani 1 1 d . . . . .
C2 C 0.2084(8) 0.6535(5) 0.3170(3) 0.0347(15) Uani 1 1 d . . . . .
N2 N 0.1816(7) 0.6326(4) 0.2637(2) 0.0384(14) Uani 1 1 d . . . . .
H2 H 0.154336 0.581399 0.252008 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3706(12) 0.4711(6) 0.3857(4) 0.061(2) Uani 1 1 d . . . . .
C8 C 0.2784(11) 0.4577(6) 0.4330(4) 0.059(2) Uani 1 1 d . . . . .
C5 C 0.4492(9) 0.5548(6) 0.3949(4) 0.0503(19) Uani 1 1 d . . . . .
C6 C 0.3940(11) 0.5883(6) 0.4444(4) 0.0535(19) Uani 1 1 d . . . . .
C4 C 0.2469(11) 0.7686(6) 0.2631(4) 0.055(2) Uani 1 1 d . . . . .
H4 H 0.271303 0.824730 0.251817 0.066 Uiso 1 1 calc R U . . .
C3 C 0.2028(10) 0.7020(6) 0.2304(3) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.188998 0.702808 0.192006 0.059 Uiso 1 1 calc R U . . .
C7 C 0.2950(11) 0.5281(7) 0.4669(4) 0.058(2) Uani 1 1 d . . . . .
C12 C 0.2143(16) 0.5354(11) 0.5211(5) 0.093(4) Uani 1 1 d . . . . .
H12A H 0.126349 0.575035 0.516314 0.140 Uiso 1 1 calc R U . . .
H12B H 0.289308 0.556687 0.549698 0.140 Uiso 1 1 calc R U . . .
H12C H 0.176745 0.478976 0.531261 0.140 Uiso 1 1 calc R U . . .
C11 C 0.4457(19) 0.6690(8) 0.4768(6) 0.098(5) Uani 1 1 d . . . . .
H11A H 0.510406 0.704705 0.455095 0.147 Uiso 1 1 calc R U . . .
H11B H 0.505719 0.652219 0.510339 0.147 Uiso 1 1 calc R U . . .
H11C H 0.353722 0.701436 0.485645 0.147 Uiso 1 1 calc R U . . .
C10 C 0.5683(13) 0.5956(12) 0.3604(6) 0.109(6) Uani 1 1 d . . . . .
H10A H 0.546130 0.578480 0.322516 0.164 Uiso 1 1 calc R U . . .
H10B H 0.673017 0.576439 0.373161 0.164 Uiso 1 1 calc R U . . .
H10C H 0.562303 0.657906 0.363219 0.164 Uiso 1 1 calc R U . . .
C14 C 0.393(3) 0.4087(13) 0.3396(7) 0.164(11) Uani 1 1 d . . . . .
H14A H 0.295060 0.379360 0.329340 0.247 Uiso 1 1 calc R U . . .
H14B H 0.472884 0.366490 0.351431 0.247 Uiso 1 1 calc R U . . .
H14C H 0.426932 0.440135 0.308337 0.247 Uiso 1 1 calc R U . . .
C13 C 0.1851(17) 0.3753(10) 0.4401(8) 0.131(8) Uani 1 1 d . . . . .
H13A H 0.095715 0.373730 0.413223 0.197 Uiso 1 1 calc R U . . .
H13B H 0.148427 0.373853 0.476554 0.197 Uiso 1 1 calc R U . . .
H13C H 0.251853 0.325630 0.435154 0.197 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 C2 2.031(7) . ?
Ir1 C5 2.132(7) . ?
Ir1 C9 2.136(9) . ?
Ir1 C6 2.144(8) . ?
Ir1 C8 2.222(8) . ?
Ir1 C7 2.238(8) . ?
Ir1 Cl1 2.411(2) . ?
Ir1 Cl2 2.422(2) . ?
C1 N1 1.457(11) . ?
N1 C2 1.360(10) . ?
N1 C4 1.372(11) . ?
C2 N2 1.334(9) . ?
N2 C3 1.359(11) . ?
C9 C8 1.452(15) . ?
C9 C5 1.454(14) . ?
C9 C14 1.497(16) . ?
C8 C7 1.357(15) . ?
C8 C13 1.507(15) . ?
C5 C6 1.419(14) . ?
C5 C10 1.497(13) . ?
C6 C7 1.385(15) . ?
C6 C11 1.512(14) . ?
C4 C3 1.329(14) . ?
C7 C12 1.534(15) . ?

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
C2 Ir1 C5 94.9(3) . . ?
C2 Ir1 C9 113.4(4) . . ?
C5 Ir1 C9 39.8(4) . . ?
C2 Ir1 C6 114.1(3) . . ?
C5 Ir1 C6 38.8(4) . . ?
C9 Ir1 C6 64.8(3) . . ?
C2 Ir1 C8 152.2(4) . . ?
C5 Ir1 C8 64.2(3) . . ?
C9 Ir1 C8 38.9(4) . . ?
C6 Ir1 C8 61.6(4) . . ?
C2 Ir1 C7 150.8(3) . . ?
C5 Ir1 C7 63.3(3) . . ?
C9 Ir1 C7 63.2(4) . . ?
C6 Ir1 C7 36.8(4) . . ?
C8 Ir1 C7 35.4(4) . . ?
C2 Ir1 Cl1 89.0(2) . . ?
C5 Ir1 Cl1 138.6(3) . . ?
C9 Ir1 Cl1 157.2(3) . . ?
C6 Ir1 Cl1 102.9(3) . . ?
C8 Ir1 Cl1 118.8(3) . . ?
C7 Ir1 Cl1 95.2(3) . . ?
C2 Ir1 Cl2 86.9(2) . . ?
C5 Ir1 Cl2 133.9(3) . . ?
C9 Ir1 Cl2 97.8(3) . . ?
C6 Ir1 Cl2 156.4(3) . . ?
C8 Ir1 Cl2 94.8(3) . . ?
C7 Ir1 Cl2 122.1(3) . . ?
Cl1 Ir1 Cl2 87.43(10) . . ?
C2 N1 C4 109.9(7) . . ?
C2 N1 C1 126.3(7) . . ?
C4 N1 C1 123.8(7) . . ?
N2 C2 N1 104.3(6) . . ?
N2 C2 Ir1 127.5(6) . . ?
N1 C2 Ir1 128.1(5) . . ?
C2 N2 C3 111.7(7) . . ?
C8 C9 C5 105.6(8) . . ?
C8 C9 C14 127.7(15) . . ?
C5 C9 C14 126.5(15) . . ?
C8 C9 Ir1 73.8(5) . . ?
C5 C9 Ir1 69.9(5) . . ?
C14 C9 Ir1 125.2(8) . . ?
C7 C8 C9 109.3(9) . . ?
C7 C8 C13 128.9(13) . . ?
C9 C8 C13 121.7(13) . . ?
C7 C8 Ir1 73.0(5) . . ?
C9 C8 Ir1 67.4(5) . . ?
C13 C8 Ir1 126.4(7) . . ?
C6 C5 C9 105.9(8) . . ?
C6 C5 C10 127.1(12) . . ?
C9 C5 C10 126.9(12) . . ?
C6 C5 Ir1 71.1(5) . . ?
C9 C5 Ir1 70.2(5) . . ?
C10 C5 Ir1 125.0(7) . . ?
C7 C6 C5 109.9(9) . . ?
C7 C6 C11 119.9(11) . . ?
C5 C6 C11 129.6(11) . . ?
C7 C6 Ir1 75.3(5) . . ?
C5 C6 Ir1 70.1(5) . . ?
C11 C6 Ir1 128.5(7) . . ?
C3 C4 N1 107.2(8) . . ?
C4 C3 N2 106.8(7) . . ?
C8 C7 C6 109.2(9) . . ?
C8 C7 C12 123.1(11) . . ?
C6 C7 C12 127.7(11) . . ?
C8 C7 Ir1 71.6(5) . . ?
C6 C7 Ir1 67.9(5) . . ?
C12 C7 Ir1 127.0(7) . . ?

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
C4 N1 C2 N2 0.1(9) . . . . ?
C1 N1 C2 N2 178.9(9) . . . . ?
C4 N1 C2 Ir1 177.7(6) . . . . ?
C1 N1 C2 Ir1 -3.5(12) . . . . ?
N1 C2 N2 C3 -0.8(8) . . . . ?
Ir1 C2 N2 C3 -178.3(5) . . . . ?
C5 C9 C8 C7 2.0(9) . . . . ?
C14 C9 C8 C7 176.7(10) . . . . ?
Ir1 C9 C8 C7 -61.1(6) . . . . ?
C5 C9 C8 C13 -177.0(8) . . . . ?
C14 C9 C8 C13 -2.3(15) . . . . ?
Ir1 C9 C8 C13 119.9(8) . . . . ?
C5 C9 C8 Ir1 63.1(5) . . . . ?
C14 C9 C8 Ir1 -122.2(11) . . . . ?
C8 C9 C5 C6 -3.2(8) . . . . ?
C14 C9 C5 C6 -178.0(10) . . . . ?
Ir1 C9 C5 C6 62.6(5) . . . . ?
C8 C9 C5 C10 174.8(9) . . . . ?
C14 C9 C5 C10 0.0(15) . . . . ?
Ir1 C9 C5 C10 -119.5(9) . . . . ?
C8 C9 C5 Ir1 -65.7(5) . . . . ?
C14 C9 C5 Ir1 119.5(10) . . . . ?
C9 C5 C6 C7 3.4(9) . . . . ?
C10 C5 C6 C7 -174.6(9) . . . . ?
Ir1 C5 C6 C7 65.4(6) . . . . ?
C9 C5 C6 C11 173.9(9) . . . . ?
C10 C5 C6 C11 -4.1(15) . . . . ?
Ir1 C5 C6 C11 -124.1(10) . . . . ?
C9 C5 C6 Ir1 -62.0(5) . . . . ?
C10 C5 C6 Ir1 120.0(9) . . . . ?
C2 N1 C4 C3 0.5(10) . . . . ?
C1 N1 C4 C3 -178.3(9) . . . . ?
N1 C4 C3 N2 -1.0(10) . . . . ?
C2 N2 C3 C4 1.1(10) . . . . ?
C9 C8 C7 C6 0.1(10) . . . . ?
C13 C8 C7 C6 179.0(9) . . . . ?
Ir1 C8 C7 C6 -57.6(6) . . . . ?
C9 C8 C7 C12 -179.5(8) . . . . ?
C13 C8 C7 C12 -0.7(15) . . . . ?
Ir1 C8 C7 C12 122.7(9) . . . . ?
C9 C8 C7 Ir1 57.7(6) . . . . ?
C13 C8 C7 Ir1 -123.4(10) . . . . ?
C5 C6 C7 C8 -2.2(10) . . . . ?
C11 C6 C7 C8 -173.8(8) . . . . ?
Ir1 C6 C7 C8 59.9(6) . . . . ?
C5 C6 C7 C12 177.4(9) . . . . ?
C11 C6 C7 C12 5.8(14) . . . . ?
Ir1 C6 C7 C12 -120.5(9) . . . . ?
C5 C6 C7 Ir1 -62.1(6) . . . . ?
C11 C6 C7 Ir1 126.3(9) . . . . ?

_refine_diff_density_max         2.108
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.184

####################################################################### 
# 
# 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_EVV27_LT_auto
_database_code_depnum_ccdc_archive 'CCDC 2079421'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2021-04-22 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H40 Cl2 Ir2 N2'
_chemical_formula_weight         859.96

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 0.0000 0.0000 '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 -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

# start Validation Reply Form
_vrf_PLAT971_EVV27_LT_auto       
;
PROBLEM: Check Calcd Resid. Dens. 0.94A From Ir1 3.94 eA-3
RESPONSE: The residual density peak could not be modelled as any chemically sensible species. Its presence is likely due to the presence of a strong absorber (Ir) in its proximity and/or imperfections in the absorption corrections.
;
# end Validation Reply Form

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.6540(4)
_cell_length_b                   8.49960(10)
_cell_length_c                   22.7872(2)
_cell_angle_alpha                90
_cell_angle_beta                 127.3400(10)
_cell_angle_gamma                90
_cell_volume                     5490.25(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    23762
_cell_measurement_theta_min      3.1060
_cell_measurement_theta_max      78.9010

_exptl_crystal_description       blade
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_F_000             3279
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    20.424
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.13638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.97a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32180
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.118
_diffrn_reflns_theta_max         72.125
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5402
_reflns_number_gt                4987
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0987P)²+36.6933P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5402
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1437
_refine_ls_wR_factor_gt          0.1409
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 -0.13135(2) -0.74885(3) -0.25259(2) 0.02256(13) Uani 1 1 d . . . . .
Ir2 Ir -0.09929(2) -0.73154(4) -0.00812(2) 0.02339(13) Uani 1 1 d . . . . .
Cl1 Cl -0.14297(6) -1.0230(2) -0.28708(9) 0.0386(4) Uani 1 1 d . . . . .
Cl2 Cl -0.10891(6) -0.4673(2) 0.01861(9) 0.0367(4) Uani 1 1 d . . . . .
N1 N -0.22962(18) -0.8038(7) -0.2937(3) 0.0296(11) Uani 1 1 d . . . . .
N2 N -0.18083(18) -0.7180(7) -0.1836(3) 0.0259(11) Uani 1 1 d . . . . .
C1 C -0.2505(2) -0.8590(10) -0.3689(3) 0.0392(16) Uani 1 1 d . . . . .
H1A H -0.252349 -0.773032 -0.397884 0.059 Uiso 1 1 calc R U . . .
H1B H -0.281630 -0.899059 -0.391083 0.059 Uiso 1 1 calc R U . . .
H1C H -0.231235 -0.940954 -0.366894 0.059 Uiso 1 1 calc R U . . .
C2 C -0.1849(3) -0.7592(7) -0.2446(4) 0.0295(16) Uani 1 1 d . . . . .
C3 C -0.2241(3) -0.7306(8) -0.1971(4) 0.0339(16) Uani 1 1 d . . . . .
H3 H -0.230752 -0.705052 -0.164612 0.041 Uiso 1 1 calc R U . . .
C4 C -0.2544(3) -0.7864(10) -0.2654(4) 0.0357(16) Uani 1 1 d . . . . .
H4 H -0.286108 -0.809140 -0.289443 0.043 Uiso 1 1 calc R U . . .
C5 C -0.1387(2) -0.6465(8) -0.1182(3) 0.0252(12) Uani 1 1 d . . . . .
H5 H -0.140629 -0.528980 -0.120108 0.030 Uiso 1 1 d R U . . .
C6 C -0.0943(2) -0.7016(9) -0.0996(3) 0.0256(12) Uani 1 1 d . . . . .
C7 C -0.0930(2) -0.8272(8) -0.1420(3) 0.0275(13) Uani 1 1 d . . . . .
H2 H -0.107117 -0.922109 -0.139647 0.033 Uiso 1 1 calc R U . . .
H7A H -0.060633 -0.850154 -0.122171 0.033 Uiso 1 1 calc R U . . .
C8 C -0.0551(2) -0.6263(8) -0.0345(3) 0.0300(13) Uani 1 1 d . . . . .
H1 H -0.023763 -0.675072 -0.011086 0.036 Uiso 1 1 d R U . . .
H8A H -0.054433 -0.509893 -0.035516 0.036 Uiso 1 1 d R U . . .
C9 C -0.1527(2) -0.5310(8) -0.3169(3) 0.0287(13) Uani 1 1 d . . . . .
C10 C -0.1464(2) -0.6457(8) -0.3550(3) 0.0237(12) Uani 1 1 d . . . . .
C11 C -0.0970(2) -0.6937(9) -0.3057(3) 0.0298(14) Uani 1 1 d . . . . .
C12 C -0.0742(2) -0.6078(8) -0.2389(3) 0.0266(13) Uani 1 1 d . . . . .
C13 C -0.1089(2) -0.5099(7) -0.2443(3) 0.0267(13) Uani 1 1 d . . . . .
C14 C -0.1975(2) -0.4384(9) -0.3478(4) 0.0409(17) Uani 1 1 d . . . . .
H14A H -0.193236 -0.331710 -0.356639 0.061 Uiso 1 1 calc R U . . .
H14B H -0.204321 -0.439559 -0.313080 0.061 Uiso 1 1 calc R U . . .
H14C H -0.223189 -0.485146 -0.393380 0.061 Uiso 1 1 calc R U . . .
C15 C -0.1809(3) -0.7030(10) -0.4325(4) 0.0403(17) Uani 1 1 d . . . . .
H15A H -0.174851 -0.652264 -0.463613 0.060 Uiso 1 1 calc R U . . .
H15B H -0.212424 -0.678741 -0.449765 0.060 Uiso 1 1 calc R U . . .
H15C H -0.177712 -0.814762 -0.433979 0.060 Uiso 1 1 calc R U . . .
C16 C -0.0758(3) -0.8103(10) -0.3266(4) 0.0360(15) Uani 1 1 d . . . . .
H16A H -0.072273 -0.763566 -0.361296 0.054 Uiso 1 1 calc R U . . .
H16B H -0.096023 -0.900615 -0.348524 0.054 Uiso 1 1 calc R U . . .
H16C H -0.045460 -0.841976 -0.283267 0.054 Uiso 1 1 calc R U . . .
C17 C -0.0231(2) -0.6157(10) -0.1746(4) 0.0383(16) Uani 1 1 d . . . . .
H17A H -0.011962 -0.721562 -0.168940 0.057 Uiso 1 1 calc R U . . .
H17B H -0.019033 -0.584063 -0.130649 0.057 Uiso 1 1 calc R U . . .
H17C H -0.005479 -0.546595 -0.183003 0.057 Uiso 1 1 calc R U . . .
C18 C -0.0995(3) -0.3839(8) -0.1909(4) 0.0357(15) Uani 1 1 d . . . . .
H18A H -0.094462 -0.285423 -0.205761 0.054 Uiso 1 1 calc R U . . .
H18B H -0.071882 -0.410720 -0.142383 0.054 Uiso 1 1 calc R U . . .
H18C H -0.126058 -0.374927 -0.190211 0.054 Uiso 1 1 calc R U . . .
C19 C -0.0788(2) -0.9773(7) 0.0212(3) 0.0248(12) Uani 1 1 d . . . . .
C20 C -0.0527(2) -0.8886(8) 0.0893(3) 0.0295(13) Uani 1 1 d . . . . .
C21 C -0.0862(2) -0.8139(8) 0.0945(3) 0.0252(12) Uani 1 1 d . . . . .
C22 C -0.1334(2) -0.8566(8) 0.0319(3) 0.0285(13) Uani 1 1 d . . . . .
C23 C -0.1283(2) -0.9617(8) -0.0126(3) 0.0275(13) Uani 1 1 d . . . . .
C24 C -0.0574(2) -1.0891(8) -0.0018(4) 0.0358(15) Uani 1 1 d . . . . .
H24A H -0.078074 -1.100687 -0.054467 0.054 Uiso 1 1 calc R U . . .
H24B H -0.052749 -1.189627 0.020947 0.054 Uiso 1 1 calc R U . . .
H24C H -0.027534 -1.048572 0.013558 0.054 Uiso 1 1 calc R U . . .
C25 C -0.0002(2) -0.8809(10) 0.1441(4) 0.0416(17) Uani 1 1 d . . . . .
H25A H 0.013628 -0.890248 0.118877 0.062 Uiso 1 1 calc R U . . .
H25B H 0.010754 -0.965355 0.178881 0.062 Uiso 1 1 calc R U . . .
H25C H 0.008794 -0.782081 0.169687 0.062 Uiso 1 1 calc R U . . .
C26 C -0.0757(3) -0.7146(9) 0.1570(4) 0.0376(16) Uani 1 1 d . . . . .
H26A H -0.043298 -0.682276 0.186855 0.056 Uiso 1 1 calc R U . . .
H26B H -0.081504 -0.774455 0.186541 0.056 Uiso 1 1 calc R U . . .
H26C H -0.095703 -0.623376 0.137775 0.056 Uiso 1 1 calc R U . . .
C27 C -0.1778(3) -0.8128(10) 0.0208(4) 0.0404(16) Uani 1 1 d . . . . .
H27A H -0.179225 -0.700533 0.023727 0.061 Uiso 1 1 calc R U . . .
H27B H -0.178237 -0.861253 0.058392 0.061 Uiso 1 1 calc R U . . .
H27C H -0.204404 -0.848342 -0.026857 0.061 Uiso 1 1 calc R U . . .
C28 C -0.1661(2) -1.0497(9) -0.0795(3) 0.0367(15) Uani 1 1 d . . . . .
H28A H -0.161439 -1.041213 -0.116675 0.055 Uiso 1 1 calc R U . . .
H28B H -0.196302 -1.006327 -0.097966 0.055 Uiso 1 1 calc R U . . .
H28C H -0.165041 -1.158445 -0.067172 0.055 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 C2 2.026(8) . ?
Ir1 C7 2.117(6) . ?
Ir1 C13 2.149(6) . ?
Ir1 C9 2.191(6) . ?
Ir1 C12 2.218(6) . ?
Ir1 C10 2.232(5) . ?
Ir1 C11 2.233(6) . ?
Ir1 Cl1 2.4134(17) . ?
Ir2 C5 2.124(5) . ?
Ir2 C19 2.179(6) . ?
Ir2 C22 2.186(6) . ?
Ir2 C23 2.187(6) . ?
Ir2 C8 2.191(6) . ?
Ir2 C21 2.202(5) . ?
Ir2 C6 2.213(6) . ?
Ir2 C20 2.235(6) . ?
Ir2 Cl2 2.4052(17) . ?
N1 C2 1.332(10) . ?
N1 C4 1.381(9) . ?
N1 C1 1.471(8) . ?
N2 C2 1.354(10) . ?
N2 C3 1.381(9) . ?
N2 C5 1.460(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C4 1.333(11) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.447(8) . ?
C5 H5 1.0000 . ?
C6 C8 1.432(9) . ?
C6 C7 1.459(9) . ?
C7 H2 0.9700 . ?
C7 H7A 0.9700 . ?
C8 H1 0.9901 . ?
C8 H8A 0.9900 . ?
C9 C10 1.410(9) . ?
C9 C13 1.440(9) . ?
C9 C14 1.516(9) . ?
C10 C11 1.461(8) . ?
C10 C15 1.495(9) . ?
C11 C12 1.419(9) . ?
C11 C16 1.488(10) . ?
C12 C13 1.432(9) . ?
C12 C17 1.493(8) . ?
C13 C18 1.500(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C23 1.441(9) . ?
C19 C20 1.446(9) . ?
C19 C24 1.499(9) . ?
C20 C21 1.421(9) . ?
C20 C25 1.493(9) . ?
C21 C22 1.444(8) . ?
C21 C26 1.495(9) . ?
C22 C23 1.440(9) . ?
C22 C27 1.491(10) . ?
C23 C28 1.486(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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
C2 Ir1 C7 81.0(3) . . ?
C2 Ir1 C13 110.8(2) . . ?
C7 Ir1 C13 104.8(2) . . ?
C2 Ir1 C9 97.6(2) . . ?
C7 Ir1 C9 140.6(3) . . ?
C13 Ir1 C9 38.8(2) . . ?
C2 Ir1 C12 147.8(3) . . ?
C7 Ir1 C12 97.3(2) . . ?
C13 Ir1 C12 38.2(2) . . ?
C9 Ir1 C12 63.5(2) . . ?
C2 Ir1 C10 117.9(3) . . ?
C7 Ir1 C10 160.0(2) . . ?
C13 Ir1 C10 63.9(2) . . ?
C9 Ir1 C10 37.2(2) . . ?
C12 Ir1 C10 63.4(2) . . ?
C2 Ir1 C11 156.1(3) . . ?
C7 Ir1 C11 122.7(2) . . ?
C13 Ir1 C11 63.3(3) . . ?
C9 Ir1 C11 62.8(2) . . ?
C12 Ir1 C11 37.2(2) . . ?
C10 Ir1 C11 38.2(2) . . ?
C2 Ir1 Cl1 90.15(19) . . ?
C7 Ir1 Cl1 86.76(19) . . ?
C13 Ir1 Cl1 157.23(16) . . ?
C9 Ir1 Cl1 132.58(18) . . ?
C12 Ir1 Cl1 121.96(18) . . ?
C10 Ir1 Cl1 98.86(17) . . ?
C11 Ir1 Cl1 93.9(2) . . ?
C5 Ir2 C19 123.1(2) . . ?
C5 Ir2 C22 121.4(2) . . ?
C19 Ir2 C22 64.8(2) . . ?
C5 Ir2 C23 107.1(2) . . ?
C19 Ir2 C23 38.6(2) . . ?
C22 Ir2 C23 38.5(2) . . ?
C5 Ir2 C8 66.9(2) . . ?
C19 Ir2 C8 108.2(2) . . ?
C22 Ir2 C8 170.9(2) . . ?
C23 Ir2 C8 138.8(3) . . ?
C5 Ir2 C21 157.5(2) . . ?
C19 Ir2 C21 63.5(2) . . ?
C22 Ir2 C21 38.4(2) . . ?
C23 Ir2 C21 63.5(2) . . ?
C8 Ir2 C21 134.2(2) . . ?
C5 Ir2 C6 38.9(2) . . ?
C19 Ir2 C6 101.3(2) . . ?
C22 Ir2 C6 146.3(2) . . ?
C23 Ir2 C6 111.5(2) . . ?
C8 Ir2 C6 38.0(2) . . ?
C21 Ir2 C6 161.9(2) . . ?
C5 Ir2 C20 159.5(2) . . ?
C19 Ir2 C20 38.2(2) . . ?
C22 Ir2 C20 64.1(2) . . ?
C23 Ir2 C20 63.8(2) . . ?
C8 Ir2 C20 106.9(2) . . ?
C21 Ir2 C20 37.3(2) . . ?
C6 Ir2 C20 124.6(2) . . ?
C5 Ir2 Cl2 83.53(19) . . ?
C19 Ir2 Cl2 152.87(16) . . ?
C22 Ir2 Cl2 98.50(19) . . ?
C23 Ir2 Cl2 135.29(18) . . ?
C8 Ir2 Cl2 85.70(19) . . ?
C21 Ir2 Cl2 89.93(17) . . ?
C6 Ir2 Cl2 103.68(19) . . ?
C20 Ir2 Cl2 116.14(18) . . ?
C2 N1 C4 110.9(6) . . ?
C2 N1 C1 124.9(6) . . ?
C4 N1 C1 124.2(6) . . ?
C2 N2 C3 110.0(6) . . ?
C2 N2 C5 124.0(5) . . ?
C3 N2 C5 125.3(6) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 N2 105.3(6) . . ?
N1 C2 Ir1 130.5(6) . . ?
N2 C2 Ir1 124.1(5) . . ?
C4 C3 N2 107.0(7) . . ?
C4 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C3 C4 N1 106.8(6) . . ?
C3 C4 H4 126.6 . . ?
N1 C4 H4 126.6 . . ?
C6 C5 N2 115.4(5) . . ?
C6 C5 Ir2 73.8(3) . . ?
N2 C5 Ir2 126.7(4) . . ?
C6 C5 H5 111.7 . . ?
N2 C5 H5 111.7 . . ?
Ir2 C5 H5 111.7 . . ?
C8 C6 C5 111.5(6) . . ?
C8 C6 C7 127.6(6) . . ?
C5 C6 C7 120.8(5) . . ?
C8 C6 Ir2 70.2(3) . . ?
C5 C6 Ir2 67.3(3) . . ?
C7 C6 Ir2 126.4(5) . . ?
C6 C7 Ir1 107.5(4) . . ?
C6 C7 H2 110.2 . . ?
Ir1 C7 H2 110.2 . . ?
C6 C7 H7A 110.2 . . ?
Ir1 C7 H7A 110.2 . . ?
H2 C7 H7A 108.5 . . ?
C6 C8 Ir2 71.9(3) . . ?
C6 C8 H1 116.4 . . ?
Ir2 C8 H1 116.4 . . ?
C6 C8 H8A 116.4 . . ?
Ir2 C8 H8A 116.4 . . ?
H1 C8 H8A 113.4 . . ?
C10 C9 C13 109.0(5) . . ?
C10 C9 C14 126.0(6) . . ?
C13 C9 C14 124.9(6) . . ?
C10 C9 Ir1 73.0(3) . . ?
C13 C9 Ir1 69.1(3) . . ?
C14 C9 Ir1 126.2(4) . . ?
C9 C10 C11 106.8(5) . . ?
C9 C10 C15 128.9(6) . . ?
C11 C10 C15 124.2(6) . . ?
C9 C10 Ir1 69.8(3) . . ?
C11 C10 Ir1 71.0(3) . . ?
C15 C10 Ir1 127.7(5) . . ?
C12 C11 C10 108.7(6) . . ?
C12 C11 C16 127.9(6) . . ?
C10 C11 C16 123.4(6) . . ?
C12 C11 Ir1 70.8(3) . . ?
C10 C11 Ir1 70.9(3) . . ?
C16 C11 Ir1 125.8(5) . . ?
C11 C12 C13 107.6(5) . . ?
C11 C12 C17 126.4(6) . . ?
C13 C12 C17 125.9(6) . . ?
C11 C12 Ir1 72.0(4) . . ?
C13 C12 Ir1 68.3(3) . . ?
C17 C12 Ir1 125.7(4) . . ?
C12 C13 C9 107.8(5) . . ?
C12 C13 C18 126.1(6) . . ?
C9 C13 C18 125.0(6) . . ?
C12 C13 Ir1 73.5(4) . . ?
C9 C13 Ir1 72.2(4) . . ?
C18 C13 Ir1 129.3(4) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C19 C20 108.0(5) . . ?
C23 C19 C24 126.3(6) . . ?
C20 C19 C24 124.8(6) . . ?
C23 C19 Ir2 71.0(3) . . ?
C20 C19 Ir2 73.0(4) . . ?
C24 C19 Ir2 130.4(4) . . ?
C21 C20 C19 107.1(5) . . ?
C21 C20 C25 127.0(6) . . ?
C19 C20 C25 125.9(6) . . ?
C21 C20 Ir2 70.1(3) . . ?
C19 C20 Ir2 68.8(3) . . ?
C25 C20 Ir2 127.2(5) . . ?
C20 C21 C22 109.9(5) . . ?
C20 C21 C26 126.6(6) . . ?
C22 C21 C26 123.4(6) . . ?
C20 C21 Ir2 72.6(3) . . ?
C22 C21 Ir2 70.2(3) . . ?
C26 C21 Ir2 127.0(5) . . ?
C23 C22 C21 106.5(5) . . ?
C23 C22 C27 127.4(6) . . ?
C21 C22 C27 125.8(6) . . ?
C23 C22 Ir2 70.8(3) . . ?
C21 C22 Ir2 71.4(3) . . ?
C27 C22 Ir2 127.5(5) . . ?
C22 C23 C19 108.4(5) . . ?
C22 C23 C28 127.7(6) . . ?
C19 C23 C28 123.7(6) . . ?
C22 C23 Ir2 70.7(4) . . ?
C19 C23 Ir2 70.4(3) . . ?
C28 C23 Ir2 127.3(4) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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
C4 N1 C2 N2 2.0(8) . . . . ?
C1 N1 C2 N2 -180.0(6) . . . . ?
C4 N1 C2 Ir1 -177.8(5) . . . . ?
C1 N1 C2 Ir1 0.2(10) . . . . ?
C3 N2 C2 N1 -2.9(7) . . . . ?
C5 N2 C2 N1 -173.6(6) . . . . ?
C3 N2 C2 Ir1 176.9(5) . . . . ?
C5 N2 C2 Ir1 6.2(9) . . . . ?
C2 N2 C3 C4 2.7(8) . . . . ?
C5 N2 C3 C4 173.3(6) . . . . ?
N2 C3 C4 N1 -1.4(8) . . . . ?
C2 N1 C4 C3 -0.4(9) . . . . ?
C1 N1 C4 C3 -178.4(7) . . . . ?
C2 N2 C5 C6 -35.8(9) . . . . ?
C3 N2 C5 C6 154.9(6) . . . . ?
C2 N2 C5 Ir2 -124.1(6) . . . . ?
C3 N2 C5 Ir2 66.6(8) . . . . ?
N2 C5 C6 C8 -179.4(5) . . . . ?
Ir2 C5 C6 C8 -56.0(5) . . . . ?
N2 C5 C6 C7 -3.5(8) . . . . ?
Ir2 C5 C6 C7 119.9(6) . . . . ?
N2 C5 C6 Ir2 -123.5(5) . . . . ?
C8 C6 C7 Ir1 -124.6(6) . . . . ?
C5 C6 C7 Ir1 60.2(7) . . . . ?
Ir2 C6 C7 Ir1 143.4(4) . . . . ?
C5 C6 C8 Ir2 54.3(5) . . . . ?
C7 C6 C8 Ir2 -121.2(7) . . . . ?
C13 C9 C10 C11 -1.8(7) . . . . ?
C14 C9 C10 C11 175.5(6) . . . . ?
Ir1 C9 C10 C11 -61.7(4) . . . . ?
C13 C9 C10 C15 -177.3(6) . . . . ?
C14 C9 C10 C15 -0.1(10) . . . . ?
Ir1 C9 C10 C15 122.7(7) . . . . ?
C13 C9 C10 Ir1 59.9(4) . . . . ?
C14 C9 C10 Ir1 -122.8(6) . . . . ?
C9 C10 C11 C12 0.0(7) . . . . ?
C15 C10 C11 C12 175.8(6) . . . . ?
Ir1 C10 C11 C12 -61.0(4) . . . . ?
C9 C10 C11 C16 -178.2(6) . . . . ?
C15 C10 C11 C16 -2.3(10) . . . . ?
Ir1 C10 C11 C16 120.8(7) . . . . ?
C9 C10 C11 Ir1 61.0(4) . . . . ?
C15 C10 C11 Ir1 -123.2(6) . . . . ?
C10 C11 C12 C13 1.8(7) . . . . ?
C16 C11 C12 C13 179.9(6) . . . . ?
Ir1 C11 C12 C13 -59.2(4) . . . . ?
C10 C11 C12 C17 -177.4(6) . . . . ?
C16 C11 C12 C17 0.6(11) . . . . ?
Ir1 C11 C12 C17 121.5(6) . . . . ?
C10 C11 C12 Ir1 61.1(4) . . . . ?
C16 C11 C12 Ir1 -120.9(7) . . . . ?
C11 C12 C13 C9 -2.9(7) . . . . ?
C17 C12 C13 C9 176.3(6) . . . . ?
Ir1 C12 C13 C9 -64.5(4) . . . . ?
C11 C12 C13 C18 -171.4(6) . . . . ?
C17 C12 C13 C18 7.9(10) . . . . ?
Ir1 C12 C13 C18 127.0(6) . . . . ?
C11 C12 C13 Ir1 61.6(4) . . . . ?
C17 C12 C13 Ir1 -119.2(6) . . . . ?
C10 C9 C13 C12 2.9(7) . . . . ?
C14 C9 C13 C12 -174.3(6) . . . . ?
Ir1 C9 C13 C12 65.4(4) . . . . ?
C10 C9 C13 C18 171.6(6) . . . . ?
C14 C9 C13 C18 -5.7(10) . . . . ?
Ir1 C9 C13 C18 -126.0(6) . . . . ?
C10 C9 C13 Ir1 -62.4(4) . . . . ?
C14 C9 C13 Ir1 120.3(6) . . . . ?
C23 C19 C20 C21 -2.9(7) . . . . ?
C24 C19 C20 C21 -172.4(6) . . . . ?
Ir2 C19 C20 C21 59.9(4) . . . . ?
C23 C19 C20 C25 175.9(6) . . . . ?
C24 C19 C20 C25 6.4(10) . . . . ?
Ir2 C19 C20 C25 -121.3(7) . . . . ?
C23 C19 C20 Ir2 -62.8(4) . . . . ?
C24 C19 C20 Ir2 127.7(6) . . . . ?
C19 C20 C21 C22 1.5(7) . . . . ?
C25 C20 C21 C22 -177.3(6) . . . . ?
Ir2 C20 C21 C22 60.6(4) . . . . ?
C19 C20 C21 C26 177.4(6) . . . . ?
C25 C20 C21 C26 -1.4(11) . . . . ?
Ir2 C20 C21 C26 -123.6(7) . . . . ?
C19 C20 C21 Ir2 -59.1(4) . . . . ?
C25 C20 C21 Ir2 122.1(7) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
C26 C21 C22 C23 -175.5(6) . . . . ?
Ir2 C21 C22 C23 62.5(4) . . . . ?
C20 C21 C22 C27 174.6(6) . . . . ?
C26 C21 C22 C27 -1.4(10) . . . . ?
Ir2 C21 C22 C27 -123.4(7) . . . . ?
C20 C21 C22 Ir2 -62.1(4) . . . . ?
C26 C21 C22 Ir2 121.9(6) . . . . ?
C21 C22 C23 C19 -2.3(7) . . . . ?
C27 C22 C23 C19 -176.3(6) . . . . ?
Ir2 C22 C23 C19 60.6(4) . . . . ?
C21 C22 C23 C28 174.3(6) . . . . ?
C27 C22 C23 C28 0.3(11) . . . . ?
Ir2 C22 C23 C28 -122.8(7) . . . . ?
C21 C22 C23 Ir2 -62.9(4) . . . . ?
C27 C22 C23 Ir2 123.1(7) . . . . ?
C20 C19 C23 C22 3.2(7) . . . . ?
C24 C19 C23 C22 172.5(6) . . . . ?
Ir2 C19 C23 C22 -60.8(4) . . . . ?
C20 C19 C23 C28 -173.5(6) . . . . ?
C24 C19 C23 C28 -4.2(10) . . . . ?
Ir2 C19 C23 C28 122.5(6) . . . . ?
C20 C19 C23 Ir2 64.1(4) . . . . ?
C24 C19 C23 Ir2 -126.7(6) . . . . ?

_refine_diff_density_max         3.941
_refine_diff_density_min         -1.957
_refine_diff_density_rms         0.267

####################################################################### 
# 
# 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_EVV28_LT_auto
_database_code_depnum_ccdc_archive 'CCDC 2079422'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2021-04-22 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H30 Cl Ir N2'
_chemical_formula_weight         610.20

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 0.0000 0.0000 '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 -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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.
;

# start Validation Reply Form
_vrf_PLAT971_EVV28_LT_auto       
;
PROBLEM: Check Calcd Resid. Dens. 0.96A From Ir1 2.63 eA-3
RESPONSE: The residual density peak could not be modelled as any chemically sensible species. Its presence is likely due to the presence of a strong absorber (Ir) in its proximity and/or imperfections in the absorption corrections.
;
# end Validation Reply Form

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                   8.90250(10)
_cell_length_b                   26.1483(3)
_cell_length_c                   20.4947(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.2600(10)
_cell_angle_gamma                90
_cell_volume                     4770.81(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    23431
_cell_measurement_theta_min      2.7330
_cell_measurement_theta_max      78.1410

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    11.978
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.31432
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.97a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33071
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.739
_diffrn_reflns_theta_max         79.046
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             9244
_reflns_number_gt                8595
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+38.6593P] 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         9244
_refine_ls_number_parameters     653
_refine_ls_number_restraints     496
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      2.903
_refine_ls_shift/su_max          0.002
_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 0.79376(3) 0.66021(2) 0.43581(2) 0.03746(9) Uani 1 1 d . . . . .
C1 C 0.7652(10) 0.7785(3) 0.3552(4) 0.055(2) Uani 1 1 d . . . . .
H1A H 0.864026 0.795585 0.359501 0.066 Uiso 1 1 calc R U . . .
H1B H 0.731000 0.769430 0.399658 0.066 Uiso 1 1 calc R U . . .
N1 N 0.7837(7) 0.7315(2) 0.3173(3) 0.0430(14) Uani 1 1 d . . . . .
Cl1 Cl 0.54197(19) 0.69489(8) 0.44464(8) 0.0454(4) Uani 1 1 d . . . . .
Ir2 Ir 0.26344(3) 0.58634(2) 0.11359(2) 0.03768(9) Uani 1 1 d D . . . .
C2 C 0.8006(8) 0.6843(3) 0.3421(3) 0.0408(16) Uani 1 1 d . . . . .
N2 N 0.8319(7) 0.6535(2) 0.2909(3) 0.0418(14) Uani 1 1 d . . . . .
Cl2 Cl 0.0105(2) 0.61665(9) 0.09477(10) 0.0598(5) Uani 1 1 d . . . . .
C38 C 0.1965(9) 0.5115(3) 0.3016(4) 0.0517(19) Uani 1 1 d . . . . .
H38 H 0.239946 0.513514 0.343888 0.062 Uiso 1 1 calc R U . . .
C24 C 0.9237(13) 0.5609(4) 0.5180(5) 0.081(3) Uani 1 1 d . . . . .
H24A H 0.827409 0.551412 0.537572 0.121 Uiso 1 1 calc R U . . .
H24B H 1.005914 0.550446 0.547066 0.121 Uiso 1 1 calc R U . . .
H24C H 0.934390 0.543719 0.475803 0.121 Uiso 1 1 calc R U . . .
C23 C 1.1472(10) 0.6208(5) 0.4229(5) 0.093(4) Uani 1 1 d . . . . .
H23A H 1.121642 0.585358 0.412181 0.139 Uiso 1 1 calc R U . . .
H23B H 1.240898 0.621580 0.448167 0.139 Uiso 1 1 calc R U . . .
H23C H 1.160125 0.640410 0.382517 0.139 Uiso 1 1 calc R U . . .
C22 C 1.0017(8) 0.6983(4) 0.4756(4) 0.055(2) Uani 1 1 d . . . . .
C21 C 0.8885(8) 0.7033(3) 0.5222(4) 0.0461(18) Uani 1 1 d . . . . .
C20 C 0.8425(9) 0.6537(3) 0.5421(3) 0.0471(19) Uani 1 1 d . . . . .
C19 C 0.9290(9) 0.6177(3) 0.5083(4) 0.052(2) Uani 1 1 d . . . . .
C18 C 1.0224(8) 0.6442(4) 0.4626(4) 0.052(2) Uani 1 1 d . . . . .
C17 C 0.5017(10) 0.8060(3) 0.3288(4) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.467021 0.775578 0.349118 0.069 Uiso 1 1 calc R U . . .
C16 C 0.3976(12) 0.8400(4) 0.3027(5) 0.066(3) Uani 1 1 d . . . . .
H16 H 0.293184 0.833081 0.306343 0.080 Uiso 1 1 calc R U . . .
C15 C 0.4452(15) 0.8839(4) 0.2717(5) 0.077(3) Uani 1 1 d . . . . .
H15 H 0.373971 0.906866 0.253276 0.093 Uiso 1 1 calc R U . . .
C14 C 0.6018(16) 0.8947(4) 0.2675(5) 0.085(4) Uani 1 1 d . . . . .
H14 H 0.637058 0.924553 0.246047 0.102 Uiso 1 1 calc R U . . .
C13 C 0.6995(14) 0.8608(4) 0.2952(5) 0.074(3) Uani 1 1 d . . . . .
H13 H 0.803727 0.868535 0.293611 0.089 Uiso 1 1 calc R U . . .
C12 C 0.6556(11) 0.8153(3) 0.3257(4) 0.053(2) Uani 1 1 d . . . . .
C29 C 0.2976(9) 0.6393(3) 0.1830(4) 0.050(2) Uani 1 1 d D . . . .
C25 C 0.7272(11) 0.6436(5) 0.5952(4) 0.072(3) Uani 1 1 d . . . . .
H25A H 0.647659 0.669414 0.592733 0.107 Uiso 1 1 calc R U . . .
H25B H 0.776208 0.645231 0.638013 0.107 Uiso 1 1 calc R U . . .
H25C H 0.683411 0.609514 0.588883 0.107 Uiso 1 1 calc R U . . .
C28 C 0.2594(18) 0.7186(4) 0.1158(6) 0.098(4) Uani 1 1 d . . . . .
H28A H 0.166383 0.702854 0.098463 0.118 Uiso 1 1 calc R U . . .
H28B H 0.338444 0.714337 0.082414 0.118 Uiso 1 1 calc R U . . .
C11 C 0.6987(9) 0.5235(3) 0.3200(4) 0.0508(19) Uani 1 1 d . . . . .
H11 H 0.734511 0.508465 0.280827 0.061 Uiso 1 1 calc R U . . .
C54 C 0.583(2) 0.5247(11) 0.1389(7) 0.125(10) Uani 0.707(13) 1 d D . P A 1
H54A H 0.616978 0.551221 0.169370 0.188 Uiso 0.707(13) 1 calc R U P A 1
H54B H 0.669837 0.511624 0.114539 0.188 Uiso 0.707(13) 1 calc R U P A 1
H54C H 0.536822 0.496642 0.163201 0.188 Uiso 0.707(13) 1 calc R U P A 1
C53 C 0.320(2) 0.4643(5) 0.0680(10) 0.096(5) Uani 0.707(13) 1 d D . P A 1
H53A H 0.314169 0.456052 0.114561 0.144 Uiso 0.707(13) 1 calc R U P A 1
H53B H 0.399410 0.443709 0.047808 0.144 Uiso 0.707(13) 1 calc R U P A 1
H53C H 0.223722 0.456660 0.046905 0.144 Uiso 0.707(13) 1 calc R U P A 1
C52 C 0.1593(16) 0.5409(11) -0.0309(8) 0.117(9) Uani 0.707(13) 1 d D . P A 1
H52A H 0.113200 0.508390 -0.018048 0.176 Uiso 0.707(13) 1 calc R U P A 1
H52B H 0.195273 0.538319 -0.075923 0.176 Uiso 0.707(13) 1 calc R U P A 1
H52C H 0.084701 0.568326 -0.027925 0.176 Uiso 0.707(13) 1 calc R U P A 1
C51 C 0.333(4) 0.6426(8) -0.0316(9) 0.152(12) Uani 0.707(13) 1 d D . P A 1
H51A H 0.227019 0.641273 -0.044523 0.227 Uiso 0.707(13) 1 calc R U P A 1
H51B H 0.396208 0.638529 -0.070342 0.227 Uiso 0.707(13) 1 calc R U P A 1
H51C H 0.354598 0.675596 -0.010976 0.227 Uiso 0.707(13) 1 calc R U P A 1
C50 C 0.593(2) 0.6370(9) 0.0783(15) 0.137(11) Uani 0.707(13) 1 d D . P A 1
H50A H 0.559862 0.669395 0.058912 0.205 Uiso 0.707(13) 1 calc R U P A 1
H50B H 0.690560 0.627380 0.060086 0.205 Uiso 0.707(13) 1 calc R U P A 1
H50C H 0.602363 0.641037 0.125685 0.205 Uiso 0.707(13) 1 calc R U P A 1
C37 C 0.0852(11) 0.4763(4) 0.2890(5) 0.062(2) Uani 1 1 d . . . . .
H37 H 0.053438 0.453224 0.321978 0.074 Uiso 1 1 calc R U . . .
C36 C 0.0198(10) 0.4752(4) 0.2271(5) 0.061(2) Uani 1 1 d . . . . .
H36 H -0.057631 0.451166 0.218011 0.073 Uiso 1 1 calc R U . . .
C35 C 0.0658(8) 0.5084(3) 0.1790(4) 0.0489(19) Uani 1 1 d . . . . .
H35 H 0.018611 0.507193 0.137399 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1835(8) 0.5446(3) 0.1907(3) 0.0387(15) Uani 1 1 d D . . . .
C33 C 0.2457(8) 0.5442(3) 0.2523(3) 0.0399(16) Uani 1 1 d . . . . .
C32 C 0.3749(8) 0.5801(3) 0.2683(4) 0.0436(17) Uani 1 1 d . . . . .
H32A H 0.387169 0.582073 0.316218 0.052 Uiso 1 1 calc R U . . .
H32B H 0.468822 0.565908 0.249954 0.052 Uiso 1 1 calc R U . . .
C30 C 0.3910(11) 0.6760(3) 0.2724(4) 0.062(2) Uani 1 1 d . . . . .
H30 H 0.433779 0.679422 0.314739 0.075 Uiso 1 1 calc R U . . .
C5 C 0.8620(9) 0.5989(3) 0.2970(4) 0.0466(18) Uani 1 1 d . . . . .
H5A H 0.963774 0.593957 0.315575 0.056 Uiso 1 1 calc R U . . .
H5B H 0.860214 0.583127 0.253062 0.056 Uiso 1 1 calc R U . . .
N4 N 0.3516(7) 0.6312(2) 0.2425(3) 0.0417(14) Uani 1 1 d . . . . .
C4 C 0.8032(10) 0.7300(3) 0.2501(4) 0.053(2) Uani 1 1 d . . . . .
H4 H 0.796082 0.758193 0.220928 0.064 Uiso 1 1 calc R U . . .
N3 N 0.3047(10) 0.6910(3) 0.1741(3) 0.061(2) Uani 1 1 d . . . . .
C3 C 0.8336(9) 0.6817(3) 0.2341(4) 0.053(2) Uani 1 1 d . . . . .
H3 H 0.852959 0.669127 0.191520 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5957(10) 0.4976(3) 0.3585(4) 0.056(2) Uani 1 1 d . . . . .
H10 H 0.562620 0.464426 0.346064 0.067 Uiso 1 1 calc R U . . .
C47 C 0.2924(13) 0.5528(6) 0.0149(5) 0.055(3) Uani 0.707(13) 1 d D . P A 1
C46 C 0.3669(18) 0.5990(5) 0.0171(6) 0.056(3) Uani 0.707(13) 1 d D . P A 1
C45 C 0.4768(13) 0.5949(6) 0.0629(8) 0.063(4) Uani 0.707(13) 1 d D . P A 1
C44 C 0.1233(10) 0.7914(4) 0.1681(5) 0.065(2) Uani 1 1 d . . . . .
H44 H 0.065861 0.767369 0.192279 0.078 Uiso 1 1 calc R U . . .
C43 C 0.0988(10) 0.8432(5) 0.1759(5) 0.071(3) Uani 1 1 d . . . . .
H43 H 0.024698 0.854691 0.205754 0.086 Uiso 1 1 calc R U . . .
C42 C 0.1800(11) 0.8780(4) 0.1411(5) 0.066(3) Uani 1 1 d . . . . .
H42 H 0.164112 0.913625 0.147105 0.079 Uiso 1 1 calc R U . . .
C48 C 0.3567(16) 0.5216(4) 0.0597(7) 0.052(3) Uani 0.707(13) 1 d D . P A 1
C9 C 0.5412(10) 0.5198(3) 0.4147(4) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.468906 0.502373 0.440409 0.065 Uiso 1 1 calc R U . . .
C27 C 1.0933(11) 0.7389(5) 0.4430(5) 0.083(3) Uani 1 1 d . . . . .
H27A H 1.095912 0.732500 0.395949 0.124 Uiso 1 1 calc R U . . .
H27B H 1.195850 0.738303 0.460628 0.124 Uiso 1 1 calc R U . . .
H27C H 1.048161 0.772459 0.451243 0.124 Uiso 1 1 calc R U . . .
C49 C 0.4688(12) 0.5474(6) 0.0911(5) 0.051(3) Uani 0.707(13) 1 d D . P A 1
C41 C 0.2840(11) 0.8610(4) 0.0978(5) 0.067(3) Uani 1 1 d . . . . .
H41 H 0.339798 0.884920 0.072810 0.080 Uiso 1 1 calc R U . . .
C26 C 0.8273(12) 0.7522(4) 0.5492(5) 0.073(3) Uani 1 1 d . . . . .
H26A H 0.863570 0.781016 0.523129 0.109 Uiso 1 1 calc R U . . .
H26B H 0.860956 0.756290 0.594544 0.109 Uiso 1 1 calc R U . . .
H26C H 0.717294 0.751282 0.547760 0.109 Uiso 1 1 calc R U . . .
C6 C 0.7496(8) 0.5722(3) 0.3396(4) 0.0437(17) Uani 1 1 d . . . . .
C40 C 0.3087(10) 0.8097(4) 0.0901(4) 0.055(2) Uani 1 1 d . . . . .
H40 H 0.381464 0.798567 0.059523 0.066 Uiso 1 1 calc R U . . .
C7 C 0.7002(8) 0.5948(3) 0.3987(3) 0.0370(15) Uani 1 1 d . . . . .
C39 C 0.2319(10) 0.7746(3) 0.1251(4) 0.053(2) Uani 1 1 d . . . . .
C8 C 0.5920(9) 0.5675(3) 0.4336(4) 0.0481(18) Uani 1 1 d . . . . .
H8 H 0.551650 0.582485 0.471931 0.058 Uiso 1 1 calc R U . . .
C31 C 0.3588(14) 0.7139(4) 0.2317(5) 0.080(3) Uani 1 1 d . . . . .
H31 H 0.370149 0.749416 0.239790 0.096 Uiso 1 1 calc R U . . .
C48A C 0.311(3) 0.5296(8) 0.0394(13) 0.076(9) Uani 0.293(13) 1 d D . P A 2
C47A C 0.302(3) 0.5752(12) 0.0095(6) 0.055(3) Uani 0.293(13) 1 d D . P A 2
C46A C 0.412(3) 0.6058(8) 0.0334(10) 0.056(8) Uani 0.293(13) 1 d D . P A 2
C45A C 0.4897(14) 0.5780(12) 0.0775(11) 0.064(10) Uani 0.293(13) 1 d D . P A 2
C49A C 0.427(3) 0.5310(9) 0.0822(13) 0.079(11) Uani 0.293(13) 1 d D . P A 2
C53A C 0.218(5) 0.4814(12) 0.021(2) 0.096(5) Uani 0.293(13) 1 d D . P A 2
H53D H 0.202853 0.460216 0.059565 0.144 Uiso 0.293(13) 1 calc R U P A 2
H53E H 0.272010 0.461715 -0.012349 0.144 Uiso 0.293(13) 1 calc R U P A 2
H53F H 0.120191 0.492043 0.003196 0.144 Uiso 0.293(13) 1 calc R U P A 2
C52A C 0.195(4) 0.589(2) -0.0475(13) 0.089(12) Uani 0.293(13) 1 d D . P A 2
H52D H 0.098650 0.571375 -0.041432 0.133 Uiso 0.293(13) 1 calc R U P A 2
H52E H 0.239823 0.577938 -0.088764 0.133 Uiso 0.293(13) 1 calc R U P A 2
H52F H 0.178596 0.625911 -0.048342 0.133 Uiso 0.293(13) 1 calc R U P A 2
C51A C 0.455(5) 0.6576(11) 0.003(2) 0.092(13) Uani 0.293(13) 1 d D . P A 2
H51D H 0.374382 0.668670 -0.027228 0.139 Uiso 0.293(13) 1 calc R U P A 2
H51E H 0.548412 0.653865 -0.021795 0.139 Uiso 0.293(13) 1 calc R U P A 2
H51F H 0.467987 0.683231 0.036979 0.139 Uiso 0.293(13) 1 calc R U P A 2
C50A C 0.627(3) 0.600(2) 0.1155(18) 0.098(14) Uani 0.293(13) 1 d D . P A 2
H50D H 0.595002 0.629353 0.141558 0.147 Uiso 0.293(13) 1 calc R U P A 2
H50E H 0.704269 0.610650 0.084545 0.147 Uiso 0.293(13) 1 calc R U P A 2
H50F H 0.667955 0.573459 0.144447 0.147 Uiso 0.293(13) 1 calc R U P A 2
C54A C 0.482(6) 0.4861(17) 0.125(2) 0.14(2) Uani 0.293(13) 1 d D . P A 2
H54D H 0.453213 0.492163 0.170274 0.211 Uiso 0.293(13) 1 calc R U P A 2
H54E H 0.591069 0.483293 0.121724 0.211 Uiso 0.293(13) 1 calc R U P A 2
H54F H 0.435222 0.454277 0.109412 0.211 Uiso 0.293(13) 1 calc R U P A 2


_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 C2 2.023(7) . ?
Ir1 C7 2.048(7) . ?
Ir1 C18 2.147(7) . ?
Ir1 C19 2.209(7) . ?
Ir1 C20 2.226(6) . ?
Ir1 C22 2.252(7) . ?
Ir1 C21 2.260(6) . ?
Ir1 Cl1 2.4255(17) . ?
C1 N1 1.465(10) . ?
C1 C12 1.496(12) . ?
N1 C2 1.343(10) . ?
N1 C4 1.389(9) . ?
Ir2 C29 2.006(7) . ?
Ir2 C34 2.050(6) . ?
Ir2 C49 2.144(9) . ?
Ir2 C49A 2.152(14) . ?
Ir2 C45A 2.160(14) . ?
Ir2 C48A 2.168(14) . ?
Ir2 C46A 2.172(14) . ?
Ir2 C45 2.181(10) . ?
Ir2 C47A 2.181(13) . ?
Ir2 C48 2.189(9) . ?
Ir2 C46 2.210(9) . ?
Ir2 C47 2.221(8) . ?
C2 N2 1.353(9) . ?
N2 C3 1.378(10) . ?
N2 C5 1.458(10) . ?
C38 C37 1.375(12) . ?
C38 C33 1.396(11) . ?
C24 C19 1.499(13) . ?
C23 C18 1.510(12) . ?
C22 C21 1.398(12) . ?
C22 C18 1.452(13) . ?
C22 C27 1.497(14) . ?
C21 C20 1.421(12) . ?
C21 C26 1.497(12) . ?
C20 C19 1.402(11) . ?
C20 C25 1.522(12) . ?
C19 C18 1.434(13) . ?
C17 C16 1.390(13) . ?
C17 C12 1.394(13) . ?
C16 C15 1.380(14) . ?
C15 C14 1.426(17) . ?
C14 C13 1.363(15) . ?
C13 C12 1.401(13) . ?
C29 N4 1.327(9) . ?
C29 N3 1.368(10) . ?
C28 N3 1.451(11) . ?
C28 C39 1.495(12) . ?
C11 C10 1.388(13) . ?
C11 C6 1.410(10) . ?
C54 C49 1.530(15) . ?
C53 C48 1.542(16) . ?
C52 C47 1.540(15) . ?
C51 C46 1.544(17) . ?
C50 C45 1.542(16) . ?
C37 C36 1.394(13) . ?
C36 C35 1.377(12) . ?
C35 C34 1.432(10) . ?
C34 C33 1.376(10) . ?
C33 C32 1.519(10) . ?
C32 N4 1.452(9) . ?
C30 C31 1.325(12) . ?
C30 N4 1.367(10) . ?
C5 C6 1.502(11) . ?
C4 C3 1.332(12) . ?
N3 C31 1.406(10) . ?
C10 C9 1.382(12) . ?
C47 C48 1.354(14) . ?
C47 C46 1.379(14) . ?
C46 C45 1.357(15) . ?
C45 C49 1.373(15) . ?
C44 C43 1.382(14) . ?
C44 C39 1.384(13) . ?
C43 C42 1.366(15) . ?
C42 C41 1.359(15) . ?
C48 C49 1.365(14) . ?
C9 C8 1.381(11) . ?
C41 C40 1.369(13) . ?
C6 C7 1.420(10) . ?
C40 C39 1.353(13) . ?
C7 C8 1.396(11) . ?
C48A C47A 1.344(17) . ?
C48A C49A 1.350(17) . ?
C48A C53A 1.55(2) . ?
C47A C46A 1.353(17) . ?
C47A C52A 1.545(19) . ?
C46A C45A 1.349(17) . ?
C46A C51A 1.54(2) . ?
C45A C49A 1.354(17) . ?
C45A C50A 1.56(2) . ?
C49A C54A 1.54(2) . ?

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
C2 Ir1 C7 85.5(3) . . ?
C2 Ir1 C18 105.7(3) . . ?
C7 Ir1 C18 108.4(3) . . ?
C2 Ir1 C19 141.0(3) . . ?
C7 Ir1 C19 92.8(3) . . ?
C18 Ir1 C19 38.4(3) . . ?
C2 Ir1 C20 161.2(3) . . ?
C7 Ir1 C20 112.1(3) . . ?
C18 Ir1 C20 63.5(3) . . ?
C19 Ir1 C20 36.9(3) . . ?
C2 Ir1 C22 100.2(3) . . ?
C7 Ir1 C22 146.8(3) . . ?
C18 Ir1 C22 38.4(3) . . ?
C19 Ir1 C22 62.3(3) . . ?
C20 Ir1 C22 61.5(3) . . ?
C2 Ir1 C21 125.2(3) . . ?
C7 Ir1 C21 149.0(3) . . ?
C18 Ir1 C21 63.0(3) . . ?
C19 Ir1 C21 61.5(3) . . ?
C20 Ir1 C21 36.9(3) . . ?
C22 Ir1 C21 36.1(3) . . ?
C2 Ir1 Cl1 89.2(2) . . ?
C7 Ir1 Cl1 88.0(2) . . ?
C18 Ir1 Cl1 158.3(2) . . ?
C19 Ir1 Cl1 129.7(3) . . ?
C20 Ir1 Cl1 97.6(2) . . ?
C22 Ir1 Cl1 124.5(2) . . ?
C21 Ir1 Cl1 95.6(2) . . ?
N1 C1 C12 113.5(7) . . ?
C2 N1 C4 109.6(6) . . ?
C2 N1 C1 125.6(6) . . ?
C4 N1 C1 124.4(7) . . ?
C29 Ir2 C34 82.7(3) . . ?
C29 Ir2 C49 110.7(4) . . ?
C34 Ir2 C49 102.2(4) . . ?
C29 Ir2 C49A 125.1(9) . . ?
C34 Ir2 C49A 96.3(7) . . ?
C29 Ir2 C45A 100.0(7) . . ?
C34 Ir2 C45A 122.5(8) . . ?
C49A Ir2 C45A 36.6(5) . . ?
C29 Ir2 C48A 160.0(8) . . ?
C34 Ir2 C48A 104.2(7) . . ?
C49A Ir2 C48A 36.4(5) . . ?
C45A Ir2 C48A 60.3(7) . . ?
C29 Ir2 C46A 106.5(7) . . ?
C34 Ir2 C46A 157.2(7) . . ?
C49A Ir2 C46A 61.2(7) . . ?
C45A Ir2 C46A 36.3(5) . . ?
C48A Ir2 C46A 60.6(7) . . ?
C29 Ir2 C45 97.9(4) . . ?
C34 Ir2 C45 136.7(5) . . ?
C49 Ir2 C45 37.0(4) . . ?
C29 Ir2 C47A 139.6(8) . . ?
C34 Ir2 C47A 137.6(8) . . ?
C49A Ir2 C47A 60.6(7) . . ?
C45A Ir2 C47A 60.1(6) . . ?
C48A Ir2 C47A 36.0(5) . . ?
C46A Ir2 C47A 36.2(5) . . ?
C29 Ir2 C48 146.6(5) . . ?
C34 Ir2 C48 96.4(4) . . ?
C49 Ir2 C48 36.7(4) . . ?
C45 Ir2 C48 60.4(4) . . ?
C29 Ir2 C46 117.9(5) . . ?
C34 Ir2 C46 156.5(4) . . ?
C49 Ir2 C46 61.3(4) . . ?
C45 Ir2 C46 36.0(4) . . ?
C48 Ir2 C46 60.2(4) . . ?
C29 Ir2 C47 154.2(5) . . ?
C34 Ir2 C47 122.3(5) . . ?
C49 Ir2 C47 61.0(4) . . ?
C45 Ir2 C47 60.1(4) . . ?
C48 Ir2 C47 35.7(4) . . ?
C46 Ir2 C47 36.3(4) . . ?
N1 C2 N2 106.1(6) . . ?
N1 C2 Ir1 129.9(5) . . ?
N2 C2 Ir1 123.9(6) . . ?
C2 N2 C3 109.8(7) . . ?
C2 N2 C5 123.7(6) . . ?
C3 N2 C5 126.5(6) . . ?
C37 C38 C33 120.2(8) . . ?
C21 C22 C18 108.0(8) . . ?
C21 C22 C27 129.4(9) . . ?
C18 C22 C27 122.6(9) . . ?
C21 C22 Ir1 72.3(4) . . ?
C18 C22 Ir1 66.9(4) . . ?
C27 C22 Ir1 126.9(6) . . ?
C22 C21 C20 108.7(7) . . ?
C22 C21 C26 126.7(9) . . ?
C20 C21 C26 124.6(8) . . ?
C22 C21 Ir1 71.6(4) . . ?
C20 C21 Ir1 70.2(4) . . ?
C26 C21 Ir1 125.5(5) . . ?
C19 C20 C21 108.2(7) . . ?
C19 C20 C25 127.6(9) . . ?
C21 C20 C25 124.0(8) . . ?
C19 C20 Ir1 70.9(4) . . ?
C21 C20 Ir1 72.8(4) . . ?
C25 C20 Ir1 125.7(5) . . ?
C20 C19 C18 108.6(7) . . ?
C20 C19 C24 125.6(9) . . ?
C18 C19 C24 125.8(9) . . ?
C20 C19 Ir1 72.3(4) . . ?
C18 C19 Ir1 68.5(4) . . ?
C24 C19 Ir1 124.8(5) . . ?
C19 C18 C22 106.1(7) . . ?
C19 C18 C23 125.9(9) . . ?
C22 C18 C23 126.0(9) . . ?
C19 C18 Ir1 73.1(4) . . ?
C22 C18 Ir1 74.7(4) . . ?
C23 C18 Ir1 129.8(6) . . ?
C16 C17 C12 121.7(9) . . ?
C15 C16 C17 120.3(10) . . ?
C16 C15 C14 119.7(10) . . ?
C13 C14 C15 118.0(10) . . ?
C14 C13 C12 124.0(11) . . ?
C17 C12 C13 116.4(9) . . ?
C17 C12 C1 120.6(8) . . ?
C13 C12 C1 123.0(9) . . ?
N4 C29 N3 105.2(6) . . ?
N4 C29 Ir2 126.6(6) . . ?
N3 C29 Ir2 126.5(6) . . ?
N3 C28 C39 115.3(8) . . ?
C10 C11 C6 119.4(8) . . ?
C38 C37 C36 118.8(9) . . ?
C35 C36 C37 120.9(8) . . ?
C36 C35 C34 121.2(8) . . ?
C33 C34 C35 116.0(7) . . ?
C33 C34 Ir2 124.9(5) . . ?
C35 C34 Ir2 118.7(5) . . ?
C34 C33 C38 122.9(7) . . ?
C34 C33 C32 119.6(7) . . ?
C38 C33 C32 117.6(7) . . ?
N4 C32 C33 112.6(6) . . ?
C31 C30 N4 107.6(7) . . ?
N2 C5 C6 112.5(6) . . ?
C29 N4 C30 111.6(7) . . ?
C29 N4 C32 122.0(6) . . ?
C30 N4 C32 126.2(6) . . ?
C3 C4 N1 107.2(7) . . ?
C29 N3 C31 108.9(7) . . ?
C29 N3 C28 126.1(7) . . ?
C31 N3 C28 125.0(8) . . ?
C4 C3 N2 107.3(7) . . ?
C9 C10 C11 120.3(8) . . ?
C48 C47 C46 107.7(9) . . ?
C48 C47 C52 127.8(17) . . ?
C46 C47 C52 124.5(17) . . ?
C48 C47 Ir2 70.8(5) . . ?
C46 C47 Ir2 71.4(5) . . ?
C52 C47 Ir2 122.9(8) . . ?
C45 C46 C47 107.4(9) . . ?
C45 C46 C51 130(2) . . ?
C47 C46 C51 122.2(19) . . ?
C45 C46 Ir2 70.8(6) . . ?
C47 C46 Ir2 72.3(5) . . ?
C51 C46 Ir2 127.5(10) . . ?
C46 C45 C49 108.9(9) . . ?
C46 C45 C50 124.5(19) . . ?
C49 C45 C50 126.6(19) . . ?
C46 C45 Ir2 73.2(5) . . ?
C49 C45 Ir2 70.0(5) . . ?
C50 C45 Ir2 124.1(10) . . ?
C43 C44 C39 119.8(9) . . ?
C42 C43 C44 120.6(9) . . ?
C41 C42 C43 119.1(9) . . ?
C47 C48 C49 109.1(9) . . ?
C47 C48 C53 124.9(15) . . ?
C49 C48 C53 125.6(16) . . ?
C47 C48 Ir2 73.4(5) . . ?
C49 C48 Ir2 69.9(5) . . ?
C53 C48 Ir2 127.9(8) . . ?
C8 C9 C10 119.8(8) . . ?
C48 C49 C45 106.8(9) . . ?
C48 C49 C54 126.4(17) . . ?
C45 C49 C54 125.8(18) . . ?
C48 C49 Ir2 73.4(5) . . ?
C45 C49 Ir2 73.0(6) . . ?
C54 C49 Ir2 127.9(8) . . ?
C42 C41 C40 120.4(9) . . ?
C11 C6 C7 121.2(8) . . ?
C11 C6 C5 117.9(7) . . ?
C7 C6 C5 120.8(6) . . ?
C39 C40 C41 121.6(9) . . ?
C8 C7 C6 116.2(7) . . ?
C8 C7 Ir1 121.1(5) . . ?
C6 C7 Ir1 122.5(5) . . ?
C40 C39 C44 118.5(8) . . ?
C40 C39 C28 121.0(10) . . ?
C44 C39 C28 120.5(10) . . ?
C9 C8 C7 122.9(8) . . ?
C30 C31 N3 106.5(8) . . ?
C47A C48A C49A 108.4(13) . . ?
C47A C48A C53A 125(3) . . ?
C49A C48A C53A 126(3) . . ?
C47A C48A Ir2 72.5(8) . . ?
C49A C48A Ir2 71.1(8) . . ?
C53A C48A Ir2 128.4(18) . . ?
C48A C47A C46A 108.5(13) . . ?
C48A C47A C52A 126(3) . . ?
C46A C47A C52A 125(3) . . ?
C48A C47A Ir2 71.5(8) . . ?
C46A C47A Ir2 71.5(8) . . ?
C52A C47A Ir2 127.5(18) . . ?
C45A C46A C47A 107.0(13) . . ?
C45A C46A C51A 128(3) . . ?
C47A C46A C51A 123(3) . . ?
C45A C46A Ir2 71.4(8) . . ?
C47A C46A Ir2 72.2(8) . . ?
C51A C46A Ir2 131.9(18) . . ?
C46A C45A C49A 108.9(13) . . ?
C46A C45A C50A 123(3) . . ?
C49A C45A C50A 129(3) . . ?
C46A C45A Ir2 72.3(8) . . ?
C49A C45A Ir2 71.3(8) . . ?
C50A C45A Ir2 121.5(17) . . ?
C48A C49A C45A 107.1(13) . . ?
C48A C49A C54A 126(3) . . ?
C45A C49A C54A 127(3) . . ?
C48A C49A Ir2 72.5(8) . . ?
C45A C49A Ir2 72.0(8) . . ?
C54A C49A Ir2 123.8(18) . . ?

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
C12 C1 N1 C2 -141.5(8) . . . . ?
C12 C1 N1 C4 46.1(11) . . . . ?
C4 N1 C2 N2 0.6(8) . . . . ?
C1 N1 C2 N2 -172.8(7) . . . . ?
C4 N1 C2 Ir1 177.7(6) . . . . ?
C1 N1 C2 Ir1 4.4(11) . . . . ?
N1 C2 N2 C3 -0.3(8) . . . . ?
Ir1 C2 N2 C3 -177.7(5) . . . . ?
N1 C2 N2 C5 178.5(6) . . . . ?
Ir1 C2 N2 C5 1.1(10) . . . . ?
C18 C22 C21 C20 3.3(8) . . . . ?
C27 C22 C21 C20 -175.6(8) . . . . ?
Ir1 C22 C21 C20 60.8(5) . . . . ?
C18 C22 C21 C26 -178.5(7) . . . . ?
C27 C22 C21 C26 2.6(13) . . . . ?
Ir1 C22 C21 C26 -121.0(7) . . . . ?
C18 C22 C21 Ir1 -57.5(5) . . . . ?
C27 C22 C21 Ir1 123.6(9) . . . . ?
C22 C21 C20 C19 0.8(8) . . . . ?
C26 C21 C20 C19 -177.4(7) . . . . ?
Ir1 C21 C20 C19 62.5(5) . . . . ?
C22 C21 C20 C25 176.5(7) . . . . ?
C26 C21 C20 C25 -1.8(11) . . . . ?
Ir1 C21 C20 C25 -121.9(7) . . . . ?
C22 C21 C20 Ir1 -61.7(5) . . . . ?
C26 C21 C20 Ir1 120.1(7) . . . . ?
C21 C20 C19 C18 -4.7(8) . . . . ?
C25 C20 C19 C18 179.9(7) . . . . ?
Ir1 C20 C19 C18 59.1(5) . . . . ?
C21 C20 C19 C24 175.7(7) . . . . ?
C25 C20 C19 C24 0.3(12) . . . . ?
Ir1 C20 C19 C24 -120.5(8) . . . . ?
C21 C20 C19 Ir1 -63.7(5) . . . . ?
C25 C20 C19 Ir1 120.8(7) . . . . ?
C20 C19 C18 C22 6.6(8) . . . . ?
C24 C19 C18 C22 -173.8(7) . . . . ?
Ir1 C19 C18 C22 68.0(5) . . . . ?
C20 C19 C18 C23 171.3(7) . . . . ?
C24 C19 C18 C23 -9.1(12) . . . . ?
Ir1 C19 C18 C23 -127.3(8) . . . . ?
C20 C19 C18 Ir1 -61.4(5) . . . . ?
C24 C19 C18 Ir1 118.2(7) . . . . ?
C21 C22 C18 C19 -6.0(8) . . . . ?
C27 C22 C18 C19 173.0(7) . . . . ?
Ir1 C22 C18 C19 -66.9(5) . . . . ?
C21 C22 C18 C23 -170.7(8) . . . . ?
C27 C22 C18 C23 8.2(12) . . . . ?
Ir1 C22 C18 C23 128.4(9) . . . . ?
C21 C22 C18 Ir1 60.9(5) . . . . ?
C27 C22 C18 Ir1 -120.2(7) . . . . ?
C12 C17 C16 C15 1.4(14) . . . . ?
C17 C16 C15 C14 -1.1(15) . . . . ?
C16 C15 C14 C13 -0.5(16) . . . . ?
C15 C14 C13 C12 2.0(17) . . . . ?
C16 C17 C12 C13 0.1(13) . . . . ?
C16 C17 C12 C1 178.8(8) . . . . ?
C14 C13 C12 C17 -1.8(14) . . . . ?
C14 C13 C12 C1 179.5(9) . . . . ?
N1 C1 C12 C17 74.3(10) . . . . ?
N1 C1 C12 C13 -107.0(9) . . . . ?
C33 C38 C37 C36 -2.0(13) . . . . ?
C38 C37 C36 C35 0.4(14) . . . . ?
C37 C36 C35 C34 0.9(13) . . . . ?
C36 C35 C34 C33 -0.4(11) . . . . ?
C36 C35 C34 Ir2 172.4(6) . . . . ?
C35 C34 C33 C38 -1.4(11) . . . . ?
Ir2 C34 C33 C38 -173.6(6) . . . . ?
C35 C34 C33 C32 177.9(6) . . . . ?
Ir2 C34 C33 C32 5.7(10) . . . . ?
C37 C38 C33 C34 2.6(12) . . . . ?
C37 C38 C33 C32 -176.7(8) . . . . ?
C34 C33 C32 N4 43.1(9) . . . . ?
C38 C33 C32 N4 -137.6(7) . . . . ?
C2 N2 C5 C6 46.8(9) . . . . ?
C3 N2 C5 C6 -134.6(7) . . . . ?
N3 C29 N4 C30 0.8(10) . . . . ?
Ir2 C29 N4 C30 166.9(7) . . . . ?
N3 C29 N4 C32 -174.5(7) . . . . ?
Ir2 C29 N4 C32 -8.5(11) . . . . ?
C31 C30 N4 C29 1.3(12) . . . . ?
C31 C30 N4 C32 176.4(9) . . . . ?
C33 C32 N4 C29 -42.7(10) . . . . ?
C33 C32 N4 C30 142.6(8) . . . . ?
C2 N1 C4 C3 -0.6(9) . . . . ?
C1 N1 C4 C3 172.8(8) . . . . ?
N4 C29 N3 C31 -2.5(11) . . . . ?
Ir2 C29 N3 C31 -168.6(8) . . . . ?
N4 C29 N3 C28 179.4(11) . . . . ?
Ir2 C29 N3 C28 13.3(15) . . . . ?
C39 C28 N3 C29 161.4(10) . . . . ?
C39 C28 N3 C31 -16.5(19) . . . . ?
N1 C4 C3 N2 0.4(10) . . . . ?
C2 N2 C3 C4 -0.1(9) . . . . ?
C5 N2 C3 C4 -178.9(7) . . . . ?
C6 C11 C10 C9 1.4(12) . . . . ?
C48 C47 C46 C45 0.7(12) . . . . ?
C52 C47 C46 C45 -179.8(11) . . . . ?
Ir2 C47 C46 C45 62.5(7) . . . . ?
C48 C47 C46 C51 174.5(12) . . . . ?
C52 C47 C46 C51 -6.1(18) . . . . ?
Ir2 C47 C46 C51 -123.7(13) . . . . ?
C48 C47 C46 Ir2 -61.9(7) . . . . ?
C52 C47 C46 Ir2 117.6(11) . . . . ?
C47 C46 C45 C49 -2.2(12) . . . . ?
C51 C46 C45 C49 -175.4(13) . . . . ?
Ir2 C46 C45 C49 61.3(8) . . . . ?
C47 C46 C45 C50 176.3(13) . . . . ?
C51 C46 C45 C50 3(2) . . . . ?
Ir2 C46 C45 C50 -120.2(13) . . . . ?
C47 C46 C45 Ir2 -63.5(7) . . . . ?
C51 C46 C45 Ir2 123.4(14) . . . . ?
C39 C44 C43 C42 0.5(14) . . . . ?
C44 C43 C42 C41 1.1(14) . . . . ?
C46 C47 C48 C49 1.1(12) . . . . ?
C52 C47 C48 C49 -178.3(11) . . . . ?
Ir2 C47 C48 C49 -61.1(7) . . . . ?
C46 C47 C48 C53 -172.7(11) . . . . ?
C52 C47 C48 C53 7.9(19) . . . . ?
Ir2 C47 C48 C53 125.1(12) . . . . ?
C46 C47 C48 Ir2 62.3(7) . . . . ?
C52 C47 C48 Ir2 -117.2(12) . . . . ?
C11 C10 C9 C8 -1.5(12) . . . . ?
C47 C48 C49 C45 -2.5(12) . . . . ?
C53 C48 C49 C45 171.3(11) . . . . ?
Ir2 C48 C49 C45 -65.9(7) . . . . ?
C47 C48 C49 C54 -171.4(11) . . . . ?
C53 C48 C49 C54 2.3(18) . . . . ?
Ir2 C48 C49 C54 125.2(12) . . . . ?
C47 C48 C49 Ir2 63.4(8) . . . . ?
C53 C48 C49 Ir2 -122.9(11) . . . . ?
C46 C45 C49 C48 2.9(12) . . . . ?
C50 C45 C49 C48 -175.6(13) . . . . ?
Ir2 C45 C49 C48 66.2(7) . . . . ?
C46 C45 C49 C54 171.9(11) . . . . ?
C50 C45 C49 C54 -7(2) . . . . ?
Ir2 C45 C49 C54 -124.8(11) . . . . ?
C46 C45 C49 Ir2 -63.3(8) . . . . ?
C50 C45 C49 Ir2 118.3(14) . . . . ?
C43 C42 C41 C40 -1.2(14) . . . . ?
C10 C11 C6 C7 1.6(11) . . . . ?
C10 C11 C6 C5 179.5(7) . . . . ?
N2 C5 C6 C11 139.8(7) . . . . ?
N2 C5 C6 C7 -42.3(9) . . . . ?
C42 C41 C40 C39 -0.3(14) . . . . ?
C11 C6 C7 C8 -4.1(10) . . . . ?
C5 C6 C7 C8 178.0(7) . . . . ?
C11 C6 C7 Ir1 170.7(5) . . . . ?
C5 C6 C7 Ir1 -7.1(9) . . . . ?
C41 C40 C39 C44 1.8(13) . . . . ?
C41 C40 C39 C28 179.6(9) . . . . ?
C43 C44 C39 C40 -1.9(13) . . . . ?
C43 C44 C39 C28 -179.7(9) . . . . ?
N3 C28 C39 C40 122.4(11) . . . . ?
N3 C28 C39 C44 -59.9(15) . . . . ?
C10 C9 C8 C7 -1.3(12) . . . . ?
C6 C7 C8 C9 4.0(11) . . . . ?
Ir1 C7 C8 C9 -170.9(6) . . . . ?
N4 C30 C31 N3 -2.8(13) . . . . ?
C29 N3 C31 C30 3.4(13) . . . . ?
C28 N3 C31 C30 -178.5(12) . . . . ?
C49A C48A C47A C46A 0(2) . . . . ?
C53A C48A C47A C46A -173(2) . . . . ?
Ir2 C48A C47A C46A 62.3(13) . . . . ?
C49A C48A C47A C52A 174(2) . . . . ?
C53A C48A C47A C52A 2(4) . . . . ?
Ir2 C48A C47A C52A -123(2) . . . . ?
C49A C48A C47A Ir2 -62.5(13) . . . . ?
C53A C48A C47A Ir2 125(2) . . . . ?
C48A C47A C46A C45A 1(2) . . . . ?
C52A C47A C46A C45A -173(2) . . . . ?
Ir2 C47A C46A C45A 63.4(12) . . . . ?
C48A C47A C46A C51A 169(2) . . . . ?
C52A C47A C46A C51A -6(4) . . . . ?
Ir2 C47A C46A C51A -129(2) . . . . ?
C48A C47A C46A Ir2 -62.3(13) . . . . ?
C52A C47A C46A Ir2 123(2) . . . . ?
C47A C46A C45A C49A -2(2) . . . . ?
C51A C46A C45A C49A -168(2) . . . . ?
Ir2 C46A C45A C49A 62.3(13) . . . . ?
C47A C46A C45A C50A 180(2) . . . . ?
C51A C46A C45A C50A 13(4) . . . . ?
Ir2 C46A C45A C50A -117(2) . . . . ?
C47A C46A C45A Ir2 -63.9(12) . . . . ?
C51A C46A C45A Ir2 129(3) . . . . ?
C47A C48A C49A C45A -1(2) . . . . ?
C53A C48A C49A C45A 172(2) . . . . ?
Ir2 C48A C49A C45A -64.2(12) . . . . ?
C47A C48A C49A C54A -177(2) . . . . ?
C53A C48A C49A C54A -5(4) . . . . ?
Ir2 C48A C49A C54A 119(2) . . . . ?
C47A C48A C49A Ir2 63.4(13) . . . . ?
C53A C48A C49A Ir2 -124(2) . . . . ?
C46A C45A C49A C48A 1(2) . . . . ?
C50A C45A C49A C48A -180(2) . . . . ?
Ir2 C45A C49A C48A 64.5(12) . . . . ?
C46A C45A C49A C54A 178(2) . . . . ?
C50A C45A C49A C54A -3(4) . . . . ?
Ir2 C45A C49A C54A -119(2) . . . . ?
C46A C45A C49A Ir2 -63.0(13) . . . . ?
C50A C45A C49A Ir2 116(2) . . . . ?

_refine_diff_density_max         2.610
_refine_diff_density_min         -1.924
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_EVV43_LT_auto
_database_code_depnum_ccdc_archive 'CCDC 2079419'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2021-04-22 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H30 Cl Ir N2'
_chemical_formula_weight         574.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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'
Cl Cl 0.3640 0.7020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5670 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   23.81220(10)
_cell_length_b                   8.674
_cell_length_c                   21.15360(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4369.21(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    56869
_cell_measurement_theta_min      2.8910
_cell_measurement_theta_max      78.6790

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    13.031
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.27005
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.97a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63300
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.712
_diffrn_reflns_theta_max         72.120
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8500
_reflns_number_gt                8427
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_max     0.973
_reflns_Friedel_fraction_full    0.982

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+3.7008P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.444(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8500
_refine_ls_number_parameters     520
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_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 -0.77569(2) -0.57094(3) 0.13725(2) 0.02120(7) Uani 1 1 d . . . . .
C1 C -0.9186(3) -0.6024(8) 0.1213(3) 0.0317(15) Uani 1 1 d . . . . .
H1 H -0.905525 -0.670874 0.151786 0.038 Uiso 1 1 calc R U . . .
N1 N -0.8864(2) -0.5856(6) 0.0648(3) 0.0270(11) Uani 1 1 d . . . . .
Cl1 Cl -0.80876(6) -0.82070(17) 0.17323(7) 0.0282(3) Uani 1 1 d . . . . .
C21 C -0.8487(3) -0.2442(8) 0.1509(4) 0.0386(17) Uani 1 1 d . . . . .
H21A H -0.846198 -0.142668 0.168833 0.058 Uiso 1 1 calc R U . . .
H21B H -0.883240 -0.291590 0.163849 0.058 Uiso 1 1 calc R U . . .
H21C H -0.847625 -0.237098 0.105663 0.058 Uiso 1 1 calc R U . . .
C23 C -0.7234(3) -0.6059(10) 0.2829(4) 0.0416(18) Uani 1 1 d . . . . .
H23A H -0.718847 -0.548924 0.321511 0.062 Uiso 1 1 calc R U . . .
H23B H -0.688261 -0.651844 0.271254 0.062 Uiso 1 1 calc R U . . .
H23C H -0.751007 -0.685273 0.289014 0.062 Uiso 1 1 calc R U . . .
C22 C -0.8467(3) -0.4754(10) 0.2694(4) 0.0428(18) Uani 1 1 d . . . . .
H22A H -0.840226 -0.424801 0.309153 0.064 Uiso 1 1 calc R U . . .
H22B H -0.848991 -0.584687 0.276033 0.064 Uiso 1 1 calc R U . . .
H22C H -0.881277 -0.438971 0.251508 0.064 Uiso 1 1 calc R U . . .
C24 C -0.6471(3) -0.4546(9) 0.1746(4) 0.0394(17) Uani 1 1 d . . . . .
H24A H -0.627744 -0.361678 0.186121 0.059 Uiso 1 1 calc R U . . .
H24B H -0.639704 -0.478178 0.131084 0.059 Uiso 1 1 calc R U . . .
H24C H -0.634206 -0.537974 0.200745 0.059 Uiso 1 1 calc R U . . .
Ir2 Ir -0.53752(2) -0.97327(3) 0.35958(2) 0.02309(7) Uani 1 1 d . . . . .
N2 N -0.8157(3) -0.5722(6) 0.0027(3) 0.0291(12) Uani 1 1 d . . . . .
C2 C -0.8289(3) -0.5776(7) 0.0643(3) 0.0237(12) Uani 1 1 d . . . . .
Cl2 Cl -0.57142(6) -0.72531(17) 0.32207(7) 0.0283(3) Uani 1 1 d . . . . .
C5 C -0.7574(3) -0.5572(9) -0.0193(4) 0.0357(16) Uani 1 1 d . . . . .
H5A H -0.744343 -0.453202 -0.011139 0.043 Uiso 1 1 calc R U . . .
H5B H -0.756173 -0.574173 -0.064639 0.043 Uiso 1 1 calc R U . . .
N4 N -0.5784(3) -0.9661(6) 0.4943(3) 0.0338(13) Uani 1 1 d . . . . .
C4 C -0.9070(3) -0.5885(8) 0.0031(3) 0.0336(15) Uani 1 1 d . . . . .
H4 H -0.944502 -0.595320 -0.009018 0.040 Uiso 1 1 calc R U . . .
N3 N -0.6488(3) -0.9623(6) 0.4302(3) 0.0320(13) Uani 1 1 d . . . . .
C3 C -0.8625(3) -0.5796(7) -0.0353(4) 0.0341(15) Uani 1 1 d . . . . .
H3 H -0.863127 -0.578662 -0.079276 0.041 Uiso 1 1 calc R U . . .
C6 C -0.7191(3) -0.6701(8) 0.0128(3) 0.0285(13) Uani 1 1 d . . . . .
C7 C -0.7210(2) -0.6888(7) 0.0782(3) 0.0254(12) Uani 1 1 d . . . . .
C8 C -0.6831(3) -0.7940(8) 0.1049(3) 0.0307(13) Uani 1 1 d . . . . .
H8 H -0.683610 -0.810673 0.148284 0.037 Uiso 1 1 calc R U . . .
C9 C -0.6442(3) -0.8747(9) 0.0675(4) 0.0386(16) Uani 1 1 d . . . . .
H9 H -0.619164 -0.943047 0.086270 0.046 Uiso 1 1 calc R U . . .
C10 C -0.6432(3) -0.8530(9) 0.0032(4) 0.0407(17) Uani 1 1 d . . . . .
H10 H -0.617292 -0.905863 -0.021542 0.049 Uiso 1 1 calc R U . . .
C11 C -0.6808(3) -0.7522(9) -0.0247(3) 0.0379(15) Uani 1 1 d . . . . .
H11 H -0.680616 -0.738859 -0.068292 0.045 Uiso 1 1 calc R U . . .
C13 C -0.9922(3) -0.4076(9) 0.0919(5) 0.0460(19) Uani 1 1 d . . . . .
H13A H -1.005933 -0.323973 0.117339 0.069 Uiso 1 1 calc R U . . .
H13B H -1.022868 -0.452570 0.068879 0.069 Uiso 1 1 calc R U . . .
H13C H -0.964645 -0.369554 0.062725 0.069 Uiso 1 1 calc R U . . .
C12 C -0.9662(2) -0.5268(7) 0.1336(4) 0.0349(16) Uani 1 1 d . . . . .
C15 C -0.7452(2) -0.3375(7) 0.1450(3) 0.0285(13) Uani 1 1 d . . . . .
C14 C -0.9962(3) -0.5604(10) 0.1950(5) 0.048(2) Uani 1 1 d . . . . .
H14A H -1.000113 -0.466745 0.218787 0.072 Uiso 1 1 calc R U . . .
H14B H -0.974751 -0.633534 0.219092 0.072 Uiso 1 1 calc R U . . .
H14C H -1.032650 -0.602319 0.186221 0.072 Uiso 1 1 calc R U . . .
C16 C -0.8003(3) -0.3393(7) 0.1735(3) 0.0286(13) Uani 1 1 d . . . . .
C18 C -0.7424(3) -0.4997(8) 0.2318(3) 0.0270(13) Uani 1 1 d . . . . .
C17 C -0.7993(3) -0.4404(7) 0.2252(3) 0.0271(13) Uani 1 1 d . . . . .
C19 C -0.7094(3) -0.4328(7) 0.1840(3) 0.0260(13) Uani 1 1 d . . . . .
C20 C -0.7265(3) -0.2271(9) 0.0953(4) 0.0425(18) Uani 1 1 d . . . . .
H20A H -0.719456 -0.128229 0.114102 0.064 Uiso 1 1 calc R U . . .
H20B H -0.755314 -0.217194 0.063781 0.064 Uiso 1 1 calc R U . . .
H20C H -0.692714 -0.264655 0.075934 0.064 Uiso 1 1 calc R U . . .
C39 C -0.5628(3) -1.2019(7) 0.3190(3) 0.0289(13) Uani 1 1 d . . . . .
C38 C -0.7471(4) -1.1697(10) 0.4098(5) 0.056(2) Uani 1 1 d . . . . .
H38A H -0.718104 -1.193647 0.439780 0.084 Uiso 1 1 calc R U . . .
H38B H -0.757911 -1.261764 0.387779 0.084 Uiso 1 1 calc R U . . .
H38C H -0.779061 -1.128271 0.431703 0.084 Uiso 1 1 calc R U . . .
C37 C -0.7552(4) -1.0469(10) 0.3011(5) 0.050(2) Uani 1 1 d . . . . .
H37A H -0.741293 -0.961744 0.276732 0.076 Uiso 1 1 calc R U . . .
H37B H -0.794770 -1.034047 0.308187 0.076 Uiso 1 1 calc R U . . .
H37C H -0.748741 -1.141266 0.278611 0.076 Uiso 1 1 calc R U . . .
C36 C -0.7255(3) -1.0523(8) 0.3630(5) 0.0388(17) Uani 1 1 d . . . . .
C35 C -0.4453(3) -0.7766(9) 0.5205(3) 0.0379(16) Uani 1 1 d . . . . .
H35 H -0.445308 -0.787246 0.564295 0.045 Uiso 1 1 calc R U . . .
C34 C -0.4091(3) -0.6744(9) 0.4929(4) 0.0388(16) Uani 1 1 d . . . . .
H34 H -0.384638 -0.616384 0.517554 0.047 Uiso 1 1 calc R U . . .
C33 C -0.4093(3) -0.6580(9) 0.4280(4) 0.0385(16) Uani 1 1 d . . . . .
H33 H -0.384655 -0.589307 0.408696 0.046 Uiso 1 1 calc R U . . .
C32 C -0.4464(3) -0.7447(8) 0.3913(3) 0.0320(14) Uani 1 1 d . . . . .
H32 H -0.446348 -0.730869 0.347749 0.038 Uiso 1 1 calc R U . . .
C31 C -0.4839(3) -0.8520(8) 0.4177(3) 0.0283(13) Uani 1 1 d . . . . .
C30 C -0.4823(3) -0.8658(8) 0.4841(3) 0.0322(14) Uani 1 1 d . . . . .
C29 C -0.5207(4) -0.9784(9) 0.5163(4) 0.0396(17) Uani 1 1 d . . . . .
H29A H -0.507177 -1.082266 0.508685 0.047 Uiso 1 1 calc R U . . .
H29B H -0.519646 -0.960288 0.561559 0.047 Uiso 1 1 calc R U . . .
C28 C -0.6257(4) -0.9582(8) 0.5304(4) 0.0412(18) Uani 1 1 d . . . . .
H28 H -0.626705 -0.956594 0.574332 0.049 Uiso 1 1 calc R U . . .
C27 C -0.6702(4) -0.9532(8) 0.4923(4) 0.0384(17) Uani 1 1 d . . . . .
H27 H -0.707657 -0.945434 0.504141 0.046 Uiso 1 1 calc R U . . .
C26 C -0.5915(3) -0.9671(8) 0.4321(3) 0.0278(14) Uani 1 1 d . . . . .
C25 C -0.6812(3) -0.9638(7) 0.3735(3) 0.0324(16) Uani 1 1 d . . . . .
H25 H -0.670251 -0.897329 0.341296 0.039 Uiso 1 1 calc R U . . .
C40 C -0.5091(3) -1.2091(8) 0.3513(3) 0.0333(14) Uani 1 1 d . . . . .
C41 C -0.4700(3) -1.1131(9) 0.3153(3) 0.0339(16) Uani 1 1 d . . . . .
C42 C -0.5009(3) -1.0412(8) 0.2669(3) 0.0334(16) Uani 1 1 d . . . . .
C43 C -0.5584(3) -1.0972(8) 0.2689(3) 0.0300(14) Uani 1 1 d . . . . .
C44 C -0.6125(3) -1.2996(8) 0.3372(4) 0.0401(16) Uani 1 1 d . . . . .
H44A H -0.605990 -1.404296 0.324425 0.060 Uiso 1 1 calc R U . . .
H44B H -0.645578 -1.261168 0.316539 0.060 Uiso 1 1 calc R U . . .
H44C H -0.617657 -1.295577 0.382153 0.060 Uiso 1 1 calc R U . . .
C45 C -0.4950(4) -1.3212(9) 0.4022(4) 0.049(2) Uani 1 1 d . . . . .
H45A H -0.488349 -1.420773 0.383954 0.073 Uiso 1 1 calc R U . . .
H45B H -0.525762 -1.327694 0.431514 0.073 Uiso 1 1 calc R U . . .
H45C H -0.461936 -1.287255 0.424091 0.073 Uiso 1 1 calc R U . . .
C47 C -0.4782(5) -0.9342(12) 0.2173(4) 0.056(2) Uani 1 1 d . . . . .
H47A H -0.471853 -0.990525 0.178904 0.084 Uiso 1 1 calc R U . . .
H47B H -0.443364 -0.890704 0.231710 0.084 Uiso 1 1 calc R U . . .
H47C H -0.504712 -0.853073 0.209687 0.084 Uiso 1 1 calc R U . . .
C46 C -0.4084(3) -1.0978(12) 0.3265(5) 0.054(2) Uani 1 1 d . . . . .
H46A H -0.388332 -1.150997 0.293769 0.081 Uiso 1 1 calc R U . . .
H46B H -0.399101 -1.141736 0.366781 0.081 Uiso 1 1 calc R U . . .
H46C H -0.398268 -0.990672 0.326104 0.081 Uiso 1 1 calc R U . . .
C48 C -0.6034(4) -1.0507(9) 0.2232(4) 0.0454(19) Uani 1 1 d . . . . .
H48A H -0.597005 -1.100491 0.183292 0.068 Uiso 1 1 calc R U . . .
H48B H -0.602531 -0.940876 0.217500 0.068 Uiso 1 1 calc R U . . .
H48C H -0.639386 -1.080772 0.239425 0.068 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 C2 1.997(6) . ?
Ir1 C7 2.073(6) . ?
Ir1 C15 2.157(6) . ?
Ir1 C19 2.215(6) . ?
Ir1 C16 2.229(6) . ?
Ir1 C18 2.239(6) . ?
Ir1 C17 2.249(6) . ?
Ir1 Cl1 2.4273(14) . ?
C1 C12 1.335(9) . ?
C1 N1 1.429(9) . ?
C1 H1 0.9300 . ?
N1 C2 1.371(8) . ?
N1 C4 1.395(9) . ?
C21 C16 1.494(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 C18 1.490(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22 C17 1.498(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 C19 1.509(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
Ir2 C26 2.003(7) . ?
Ir2 C31 2.062(7) . ?
Ir2 C40 2.161(6) . ?
Ir2 C41 2.220(6) . ?
Ir2 C42 2.226(6) . ?
Ir2 C39 2.243(6) . ?
Ir2 C43 2.254(6) . ?
Ir2 Cl2 2.4304(14) . ?
N2 C2 1.343(9) . ?
N2 C3 1.377(9) . ?
N2 C5 1.468(10) . ?
C5 C6 1.501(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
N4 C26 1.352(9) . ?
N4 C28 1.362(10) . ?
N4 C29 1.455(11) . ?
C4 C3 1.338(11) . ?
C4 H4 0.9300 . ?
N3 C26 1.365(9) . ?
N3 C27 1.410(10) . ?
N3 C25 1.425(10) . ?
C3 H3 0.9300 . ?
C6 C7 1.394(10) . ?
C6 C11 1.404(9) . ?
C7 C8 1.403(9) . ?
C8 C9 1.404(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(10) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 C12 1.493(11) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 C14 1.511(12) . ?
C15 C16 1.443(9) . ?
C15 C19 1.446(9) . ?
C15 C20 1.491(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 C17 1.403(10) . ?
C18 C19 1.405(10) . ?
C18 C17 1.456(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C39 C43 1.398(10) . ?
C39 C40 1.450(10) . ?
C39 C44 1.506(10) . ?
C38 C36 1.511(11) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C37 C36 1.489(14) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C36 C25 1.324(10) . ?
C35 C34 1.368(12) . ?
C35 C30 1.403(10) . ?
C35 H35 0.9300 . ?
C34 C33 1.380(11) . ?
C34 H34 0.9300 . ?
C33 C32 1.396(10) . ?
C33 H33 0.9300 . ?
C32 C31 1.405(10) . ?
C32 H32 0.9300 . ?
C31 C30 1.410(9) . ?
C30 C29 1.501(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C28 C27 1.333(13) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C25 H25 0.9300 . ?
C40 C41 1.463(11) . ?
C40 C45 1.489(10) . ?
C41 C42 1.407(11) . ?
C41 C46 1.492(10) . ?
C42 C43 1.455(11) . ?
C42 C47 1.500(11) . ?
C43 C48 1.498(10) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

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
C2 Ir1 C7 85.4(3) . . ?
C2 Ir1 C15 107.4(2) . . ?
C7 Ir1 C15 107.3(2) . . ?
C2 Ir1 C19 144.4(2) . . ?
C7 Ir1 C19 95.1(2) . . ?
C15 Ir1 C19 38.6(2) . . ?
C2 Ir1 C16 97.1(2) . . ?
C7 Ir1 C16 144.8(2) . . ?
C15 Ir1 C16 38.4(2) . . ?
C19 Ir1 C16 63.0(2) . . ?
C2 Ir1 C18 157.4(3) . . ?
C7 Ir1 C18 116.8(3) . . ?
C15 Ir1 C18 63.5(3) . . ?
C19 Ir1 C18 36.8(3) . . ?
C16 Ir1 C18 62.5(2) . . ?
C2 Ir1 C17 119.7(2) . . ?
C7 Ir1 C17 154.6(2) . . ?
C15 Ir1 C17 63.2(2) . . ?
C19 Ir1 C17 62.4(2) . . ?
C16 Ir1 C17 36.5(2) . . ?
C18 Ir1 C17 37.9(3) . . ?
C2 Ir1 Cl1 90.59(17) . . ?
C7 Ir1 Cl1 87.26(18) . . ?
C15 Ir1 Cl1 157.36(19) . . ?
C19 Ir1 Cl1 125.02(18) . . ?
C16 Ir1 Cl1 127.70(18) . . ?
C18 Ir1 Cl1 94.65(18) . . ?
C17 Ir1 Cl1 96.25(17) . . ?
C12 C1 N1 124.6(6) . . ?
C12 C1 H1 117.7 . . ?
N1 C1 H1 117.7 . . ?
C2 N1 C4 110.3(6) . . ?
C2 N1 C1 123.2(5) . . ?
C4 N1 C1 126.4(6) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 Ir2 C31 85.8(3) . . ?
C26 Ir2 C40 106.7(3) . . ?
C31 Ir2 C40 109.7(3) . . ?
C26 Ir2 C41 143.4(3) . . ?
C31 Ir2 C41 94.7(2) . . ?
C40 Ir2 C41 39.0(3) . . ?
C26 Ir2 C42 159.0(3) . . ?
C31 Ir2 C42 114.7(3) . . ?
C40 Ir2 C42 63.6(3) . . ?
C41 Ir2 C42 36.9(3) . . ?
C26 Ir2 C39 98.3(3) . . ?
C31 Ir2 C39 147.7(3) . . ?
C40 Ir2 C39 38.4(3) . . ?
C41 Ir2 C39 63.2(3) . . ?
C42 Ir2 C39 62.2(3) . . ?
C26 Ir2 C43 121.5(3) . . ?
C31 Ir2 C43 152.6(3) . . ?
C40 Ir2 C43 63.2(3) . . ?
C41 Ir2 C43 62.6(3) . . ?
C42 Ir2 C43 37.9(3) . . ?
C39 Ir2 C43 36.2(2) . . ?
C26 Ir2 Cl2 90.76(19) . . ?
C31 Ir2 Cl2 87.09(19) . . ?
C40 Ir2 Cl2 156.20(19) . . ?
C41 Ir2 Cl2 125.9(2) . . ?
C42 Ir2 Cl2 94.4(2) . . ?
C39 Ir2 Cl2 124.62(18) . . ?
C43 Ir2 Cl2 94.07(18) . . ?
C2 N2 C3 112.0(6) . . ?
C2 N2 C5 122.2(6) . . ?
C3 N2 C5 125.7(6) . . ?
N2 C2 N1 104.1(5) . . ?
N2 C2 Ir1 126.8(5) . . ?
N1 C2 Ir1 129.1(5) . . ?
N2 C5 C6 111.8(6) . . ?
N2 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C26 N4 C28 110.7(7) . . ?
C26 N4 C29 122.0(6) . . ?
C28 N4 C29 127.2(7) . . ?
C3 C4 N1 106.8(6) . . ?
C3 C4 H4 126.6 . . ?
N1 C4 H4 126.6 . . ?
C26 N3 C27 109.5(6) . . ?
C26 N3 C25 124.4(6) . . ?
C27 N3 C25 126.1(6) . . ?
C4 C3 N2 106.9(6) . . ?
C4 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C7 C6 C11 121.5(6) . . ?
C7 C6 C5 120.4(6) . . ?
C11 C6 C5 118.1(6) . . ?
C6 C7 C8 117.0(6) . . ?
C6 C7 Ir1 124.1(5) . . ?
C8 C7 Ir1 118.9(5) . . ?
C7 C8 C9 121.5(6) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 120.1(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.9(6) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C6 120.1(6) . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C12 C13 125.3(8) . . ?
C1 C12 C14 118.2(7) . . ?
C13 C12 C14 116.5(7) . . ?
C16 C15 C19 107.0(6) . . ?
C16 C15 C20 125.0(6) . . ?
C19 C15 C20 126.4(6) . . ?
C16 C15 Ir1 73.5(3) . . ?
C19 C15 Ir1 72.8(3) . . ?
C20 C15 Ir1 130.5(5) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C16 C15 108.4(6) . . ?
C17 C16 C21 127.4(6) . . ?
C15 C16 C21 124.2(6) . . ?
C17 C16 Ir1 72.5(4) . . ?
C15 C16 Ir1 68.1(3) . . ?
C21 C16 Ir1 126.2(5) . . ?
C19 C18 C17 107.7(6) . . ?
C19 C18 C23 127.5(7) . . ?
C17 C18 C23 124.7(6) . . ?
C19 C18 Ir1 70.7(4) . . ?
C17 C18 Ir1 71.4(4) . . ?
C23 C18 Ir1 125.8(5) . . ?
C16 C17 C18 108.2(6) . . ?
C16 C17 C22 126.9(7) . . ?
C18 C17 C22 124.8(7) . . ?
C16 C17 Ir1 71.0(4) . . ?
C18 C17 Ir1 70.7(3) . . ?
C22 C17 Ir1 127.1(5) . . ?
C18 C19 C15 108.5(6) . . ?
C18 C19 C24 126.3(7) . . ?
C15 C19 C24 125.2(6) . . ?
C18 C19 Ir1 72.5(4) . . ?
C15 C19 Ir1 68.5(3) . . ?
C24 C19 Ir1 125.0(5) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C43 C39 C40 108.7(6) . . ?
C43 C39 C44 128.1(7) . . ?
C40 C39 C44 123.2(6) . . ?
C43 C39 Ir2 72.3(4) . . ?
C40 C39 Ir2 67.7(4) . . ?
C44 C39 Ir2 127.6(5) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C25 C36 C37 120.5(8) . . ?
C25 C36 C38 123.5(8) . . ?
C37 C36 C38 115.8(7) . . ?
C34 C35 C30 121.2(7) . . ?
C34 C35 H35 119.4 . . ?
C30 C35 H35 119.4 . . ?
C35 C34 C33 119.4(7) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C33 C32 119.9(7) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 C31 122.6(7) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C32 C31 C30 115.8(6) . . ?
C32 C31 Ir2 119.6(5) . . ?
C30 C31 Ir2 124.6(5) . . ?
C35 C30 C31 121.1(7) . . ?
C35 C30 C29 119.5(6) . . ?
C31 C30 C29 119.4(7) . . ?
N4 C29 C30 112.5(6) . . ?
N4 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
N4 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C27 C28 N4 108.6(7) . . ?
C27 C28 H28 125.7 . . ?
N4 C28 H28 125.7 . . ?
C28 C27 N3 106.0(7) . . ?
C28 C27 H27 127.0 . . ?
N3 C27 H27 127.0 . . ?
N4 C26 N3 105.1(6) . . ?
N4 C26 Ir2 126.6(5) . . ?
N3 C26 Ir2 128.3(5) . . ?
C36 C25 N3 125.3(7) . . ?
C36 C25 H25 117.4 . . ?
N3 C25 H25 117.4 . . ?
C39 C40 C41 106.9(6) . . ?
C39 C40 C45 124.6(7) . . ?
C41 C40 C45 127.2(7) . . ?
C39 C40 Ir2 73.9(4) . . ?
C41 C40 Ir2 72.7(4) . . ?
C45 C40 Ir2 129.0(5) . . ?
C42 C41 C40 107.4(6) . . ?
C42 C41 C46 126.1(8) . . ?
C40 C41 C46 126.4(8) . . ?
C42 C41 Ir2 71.8(4) . . ?
C40 C41 Ir2 68.3(3) . . ?
C46 C41 Ir2 126.6(5) . . ?
C41 C42 C43 108.8(6) . . ?
C41 C42 C47 126.5(8) . . ?
C43 C42 C47 124.6(8) . . ?
C41 C42 Ir2 71.3(4) . . ?
C43 C42 Ir2 72.1(4) . . ?
C47 C42 Ir2 126.4(6) . . ?
C39 C43 C42 108.0(6) . . ?
C39 C43 C48 127.7(7) . . ?
C42 C43 C48 124.3(7) . . ?
C39 C43 Ir2 71.4(4) . . ?
C42 C43 Ir2 70.0(4) . . ?
C48 C43 Ir2 125.4(5) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
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 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

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
C12 C1 N1 C2 138.2(7) . . . . ?
C12 C1 N1 C4 -47.8(10) . . . . ?
C3 N2 C2 N1 -1.2(7) . . . . ?
C5 N2 C2 N1 177.7(5) . . . . ?
C3 N2 C2 Ir1 179.9(4) . . . . ?
C5 N2 C2 Ir1 -1.2(9) . . . . ?
C4 N1 C2 N2 1.4(7) . . . . ?
C1 N1 C2 N2 176.2(5) . . . . ?
C4 N1 C2 Ir1 -179.8(4) . . . . ?
C1 N1 C2 Ir1 -4.9(9) . . . . ?
C2 N2 C5 C6 48.7(9) . . . . ?
C3 N2 C5 C6 -132.6(7) . . . . ?
C2 N1 C4 C3 -1.1(7) . . . . ?
C1 N1 C4 C3 -175.7(6) . . . . ?
N1 C4 C3 N2 0.3(7) . . . . ?
C2 N2 C3 C4 0.6(7) . . . . ?
C5 N2 C3 C4 -178.3(6) . . . . ?
N2 C5 C6 C7 -47.1(9) . . . . ?
N2 C5 C6 C11 134.4(7) . . . . ?
C11 C6 C7 C8 -0.3(10) . . . . ?
C5 C6 C7 C8 -178.6(6) . . . . ?
C11 C6 C7 Ir1 179.4(5) . . . . ?
C5 C6 C7 Ir1 1.0(9) . . . . ?
C6 C7 C8 C9 1.1(10) . . . . ?
Ir1 C7 C8 C9 -178.6(5) . . . . ?
C7 C8 C9 C10 -0.7(11) . . . . ?
C8 C9 C10 C11 -0.5(12) . . . . ?
C9 C10 C11 C6 1.3(12) . . . . ?
C7 C6 C11 C10 -0.9(11) . . . . ?
C5 C6 C11 C10 177.5(7) . . . . ?
N1 C1 C12 C13 -2.9(11) . . . . ?
N1 C1 C12 C14 178.5(7) . . . . ?
C19 C15 C16 C17 -4.0(7) . . . . ?
C20 C15 C16 C17 -170.0(7) . . . . ?
Ir1 C15 C16 C17 61.6(5) . . . . ?
C19 C15 C16 C21 174.5(6) . . . . ?
C20 C15 C16 C21 8.5(11) . . . . ?
Ir1 C15 C16 C21 -119.8(6) . . . . ?
C19 C15 C16 Ir1 -65.7(4) . . . . ?
C20 C15 C16 Ir1 128.3(7) . . . . ?
C15 C16 C17 C18 2.3(7) . . . . ?
C21 C16 C17 C18 -176.2(6) . . . . ?
Ir1 C16 C17 C18 61.2(4) . . . . ?
C15 C16 C17 C22 178.5(7) . . . . ?
C21 C16 C17 C22 0.0(11) . . . . ?
Ir1 C16 C17 C22 -122.6(7) . . . . ?
C15 C16 C17 Ir1 -58.9(4) . . . . ?
C21 C16 C17 Ir1 122.6(7) . . . . ?
C19 C18 C17 C16 0.3(7) . . . . ?
C23 C18 C17 C16 177.4(7) . . . . ?
Ir1 C18 C17 C16 -61.4(4) . . . . ?
C19 C18 C17 C22 -175.9(6) . . . . ?
C23 C18 C17 C22 1.1(10) . . . . ?
Ir1 C18 C17 C22 122.3(7) . . . . ?
C19 C18 C17 Ir1 61.7(4) . . . . ?
C23 C18 C17 Ir1 -121.2(7) . . . . ?
C17 C18 C19 C15 -2.9(7) . . . . ?
C23 C18 C19 C15 -179.8(7) . . . . ?
Ir1 C18 C19 C15 59.4(4) . . . . ?
C17 C18 C19 C24 176.7(6) . . . . ?
C23 C18 C19 C24 -0.2(11) . . . . ?
Ir1 C18 C19 C24 -121.0(6) . . . . ?
C17 C18 C19 Ir1 -62.2(4) . . . . ?
C23 C18 C19 Ir1 120.9(7) . . . . ?
C16 C15 C19 C18 4.3(7) . . . . ?
C20 C15 C19 C18 170.0(7) . . . . ?
Ir1 C15 C19 C18 -61.9(4) . . . . ?
C16 C15 C19 C24 -175.4(6) . . . . ?
C20 C15 C19 C24 -9.6(11) . . . . ?
Ir1 C15 C19 C24 118.5(6) . . . . ?
C16 C15 C19 Ir1 66.1(4) . . . . ?
C20 C15 C19 Ir1 -128.1(7) . . . . ?
C30 C35 C34 C33 0.4(10) . . . . ?
C35 C34 C33 C32 0.5(11) . . . . ?
C34 C33 C32 C31 -1.1(11) . . . . ?
C33 C32 C31 C30 0.8(10) . . . . ?
C33 C32 C31 Ir2 179.5(5) . . . . ?
C34 C35 C30 C31 -0.6(10) . . . . ?
C34 C35 C30 C29 179.1(7) . . . . ?
C32 C31 C30 C35 0.0(9) . . . . ?
Ir2 C31 C30 C35 -178.6(5) . . . . ?
C32 C31 C30 C29 -179.7(6) . . . . ?
Ir2 C31 C30 C29 1.7(9) . . . . ?
C26 N4 C29 C30 50.5(9) . . . . ?
C28 N4 C29 C30 -132.2(7) . . . . ?
C35 C30 C29 N4 132.2(7) . . . . ?
C31 C30 C29 N4 -48.1(9) . . . . ?
C26 N4 C28 C27 -0.3(8) . . . . ?
C29 N4 C28 C27 -177.9(7) . . . . ?
N4 C28 C27 N3 1.4(8) . . . . ?
C26 N3 C27 C28 -2.1(8) . . . . ?
C25 N3 C27 C28 178.8(6) . . . . ?
C28 N4 C26 N3 -1.0(7) . . . . ?
C29 N4 C26 N3 176.7(6) . . . . ?
C28 N4 C26 Ir2 178.7(5) . . . . ?
C29 N4 C26 Ir2 -3.6(10) . . . . ?
C27 N3 C26 N4 1.9(7) . . . . ?
C25 N3 C26 N4 -179.0(6) . . . . ?
C27 N3 C26 Ir2 -177.8(5) . . . . ?
C25 N3 C26 Ir2 1.3(10) . . . . ?
C37 C36 C25 N3 -178.4(7) . . . . ?
C38 C36 C25 N3 -2.1(12) . . . . ?
C26 N3 C25 C36 132.8(8) . . . . ?
C27 N3 C25 C36 -48.2(10) . . . . ?
C43 C39 C40 C41 -4.7(7) . . . . ?
C44 C39 C40 C41 172.9(6) . . . . ?
Ir2 C39 C40 C41 -65.7(4) . . . . ?
C43 C39 C40 C45 -172.3(6) . . . . ?
C44 C39 C40 C45 5.3(10) . . . . ?
Ir2 C39 C40 C45 126.6(7) . . . . ?
C43 C39 C40 Ir2 61.0(5) . . . . ?
C44 C39 C40 Ir2 -121.4(6) . . . . ?
C39 C40 C41 C42 5.0(7) . . . . ?
C45 C40 C41 C42 172.3(7) . . . . ?
Ir2 C40 C41 C42 -61.5(5) . . . . ?
C39 C40 C41 C46 -173.3(7) . . . . ?
C45 C40 C41 C46 -6.0(11) . . . . ?
Ir2 C40 C41 C46 120.2(7) . . . . ?
C39 C40 C41 Ir2 66.5(4) . . . . ?
C45 C40 C41 Ir2 -126.3(7) . . . . ?
C40 C41 C42 C43 -3.5(7) . . . . ?
C46 C41 C42 C43 174.8(7) . . . . ?
Ir2 C41 C42 C43 -62.8(5) . . . . ?
C40 C41 C42 C47 -178.8(7) . . . . ?
C46 C41 C42 C47 -0.5(12) . . . . ?
Ir2 C41 C42 C47 121.9(8) . . . . ?
C40 C41 C42 Ir2 59.3(4) . . . . ?
C46 C41 C42 Ir2 -122.4(7) . . . . ?
C40 C39 C43 C42 2.6(7) . . . . ?
C44 C39 C43 C42 -174.9(6) . . . . ?
Ir2 C39 C43 C42 60.7(4) . . . . ?
C40 C39 C43 C48 -179.0(7) . . . . ?
C44 C39 C43 C48 3.5(11) . . . . ?
Ir2 C39 C43 C48 -120.8(7) . . . . ?
C40 C39 C43 Ir2 -58.2(4) . . . . ?
C44 C39 C43 Ir2 124.3(7) . . . . ?
C41 C42 C43 C39 0.6(7) . . . . ?
C47 C42 C43 C39 176.0(7) . . . . ?
Ir2 C42 C43 C39 -61.7(4) . . . . ?
C41 C42 C43 C48 -177.9(6) . . . . ?
C47 C42 C43 C48 -2.5(11) . . . . ?
Ir2 C42 C43 C48 119.8(7) . . . . ?
C41 C42 C43 Ir2 62.3(4) . . . . ?
C47 C42 C43 Ir2 -122.3(7) . . . . ?

_refine_diff_density_max         1.358
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.091

