# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_DM41
_database_code_depnum_ccdc_archive 'CCDC 2003818'
loop_
_audit_author_name
_audit_author_address
'Hong Su'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2020-05-13 deposited with the CCDC.	2020-07-15 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 H25 Cl2 Ir N4'
_chemical_formula_weight         668.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.6578(13)
_cell_length_b                   7.9469(9)
_cell_length_c                   24.600(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.192(3)
_cell_angle_gamma                90
_cell_volume                     2455.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5157
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      28.63

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   0.835
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    5.680
_shelx_estimated_absorpt_T_min   0.629
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II Diffractometer'
_diffrn_measurement_method       '0.5° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74551
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.669
_diffrn_reflns_theta_max         28.440
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6162
_reflns_number_gt                4783
_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       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_cell_refinement       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction        
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2014)'
_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)+(0.0259P)²+1.5085P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6162
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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 0.24669(2) 0.28360(2) 0.41965(2) 0.02079(6) Uani 1 1 d . . . . .
Cl1 Cl 0.39714(8) 0.11401(15) 0.45397(5) 0.0307(3) Uani 1 1 d . . . . .
Cl2 Cl 0.65334(10) 0.45564(18) 0.13592(5) 0.0446(3) Uani 1 1 d . . . . .
N1 N 0.3515(2) 0.4755(4) 0.40681(14) 0.0211(7) Uani 1 1 d . . . . .
N2 N 0.3954(3) 0.5146(5) 0.36278(14) 0.0242(8) Uani 1 1 d . . . . .
N3 N 0.4612(2) 0.6469(4) 0.37866(14) 0.0213(7) Uani 1 1 d . . . . .
N4 N 0.6129(3) 0.9364(5) 0.26623(15) 0.0297(9) Uani 1 1 d . . . . .
C1 C 0.2687(3) 0.4016(5) 0.49489(17) 0.0221(9) Uani 1 1 d . . . . .
C2 C 0.2266(3) 0.3540(6) 0.54266(17) 0.0255(9) Uani 1 1 d . . . . .
H2 H 0.183983 0.255531 0.542131 0.031 Uiso 1 1 calc R U . . .
C3 C 0.2455(3) 0.4466(6) 0.59065(18) 0.0294(11) Uani 1 1 d . . . . .
H3 H 0.216065 0.410424 0.622351 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3071(3) 0.5918(6) 0.59288(18) 0.0291(10) Uani 1 1 d . . . . .
H4 H 0.317405 0.657222 0.625428 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3534(3) 0.6402(6) 0.54723(17) 0.0259(10) Uani 1 1 d . . . . .
H5 H 0.396792 0.737990 0.548506 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3362(3) 0.5452(5) 0.49964(17) 0.0226(9) Uani 1 1 d . . . . .
C7 C 0.3847(3) 0.5788(5) 0.45024(17) 0.0208(9) Uani 1 1 d . . . . .
C8 C 0.4561(3) 0.6877(5) 0.43229(17) 0.0223(9) Uani 1 1 d . . . . .
H8 H 0.494498 0.774244 0.452832 0.027 Uiso 1 1 calc R U . . .
C9 C 0.5143(3) 0.7377(5) 0.34000(17) 0.0231(10) Uani 1 1 d . . . . .
C10 C 0.5327(3) 0.9056(6) 0.34947(19) 0.0281(10) Uani 1 1 d . . . . .
H10 H 0.512257 0.958195 0.381225 0.034 Uiso 1 1 calc R U . . .
C11 C 0.5820(3) 0.9974(6) 0.31162(19) 0.0322(11) Uani 1 1 d . . . . .
H11 H 0.594370 1.113514 0.319012 0.039 Uiso 1 1 calc R U . . .
C12 C 0.5960(3) 0.7668(6) 0.25709(18) 0.0259(10) Uani 1 1 d . . . . .
C13 C 0.6294(3) 0.7026(6) 0.20838(18) 0.0288(10) Uani 1 1 d . . . . .
H13 H 0.660995 0.774954 0.184247 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6156(3) 0.5364(6) 0.19643(18) 0.0304(11) Uani 1 1 d . . . . .
C15 C 0.5706(3) 0.4254(6) 0.23187(19) 0.0326(11) Uani 1 1 d . . . . .
H15 H 0.563229 0.309341 0.222972 0.039 Uiso 1 1 calc R U . . .
C16 C 0.5379(3) 0.4847(6) 0.27876(19) 0.0276(10) Uani 1 1 d . . . . .
H16 H 0.507919 0.409373 0.302606 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5481(3) 0.6588(6) 0.29266(17) 0.0224(9) Uani 1 1 d . . . . .
C21 C 0.0751(3) 0.2573(5) 0.41170(19) 0.0260(10) Uani 1 1 d . . . . .
C22 C 0.1246(3) 0.0935(5) 0.41286(17) 0.0231(9) Uani 1 1 d . . . . .
C23 C 0.1766(3) 0.0805(6) 0.36295(17) 0.0240(10) Uani 1 1 d . . . . .
C24 C 0.1656(3) 0.2351(6) 0.33475(17) 0.0291(11) Uani 1 1 d . . . . .
C25 C 0.1056(3) 0.3496(6) 0.36597(19) 0.0290(10) Uani 1 1 d . . . . .
C31 C 0.0020(3) 0.3207(6) 0.4504(2) 0.0359(12) Uani 1 1 d . . . . .
H31A H 0.006713 0.443652 0.452616 0.054 Uiso 1 1 calc R U . . .
H31B H 0.022648 0.272214 0.486789 0.054 Uiso 1 1 calc R U . . .
H31C H -0.071339 0.287817 0.437093 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1137(4) -0.0472(6) 0.45195(19) 0.0328(11) Uani 1 1 d . . . . .
H32A H 0.097756 -0.001280 0.486984 0.049 Uiso 1 1 calc R U . . .
H32B H 0.180482 -0.110882 0.457745 0.049 Uiso 1 1 calc R U . . .
H32C H 0.055781 -0.121879 0.436791 0.049 Uiso 1 1 calc R U . . .
C33 C 0.2348(4) -0.0721(6) 0.3468(2) 0.0360(12) Uani 1 1 d . . . . .
H33A H 0.188179 -0.137297 0.319819 0.054 Uiso 1 1 calc R U . . .
H33B H 0.255791 -0.141632 0.379300 0.054 Uiso 1 1 calc R U . . .
H33C H 0.298487 -0.037207 0.330874 0.054 Uiso 1 1 calc R U . . .
C34 C 0.2081(4) 0.2758(8) 0.2825(2) 0.0504(15) Uani 1 1 d . . . . .
H34A H 0.278324 0.223957 0.282540 0.076 Uiso 1 1 calc R U . . .
H34B H 0.214391 0.398149 0.278998 0.076 Uiso 1 1 calc R U . . .
H34C H 0.159463 0.232158 0.251576 0.076 Uiso 1 1 calc R U . . .
C35 C 0.0701(4) 0.5226(7) 0.3486(2) 0.0470(14) Uani 1 1 d . . . . .
H35A H 0.000701 0.516581 0.326033 0.070 Uiso 1 1 calc R U . . .
H35B H 0.122276 0.573457 0.327339 0.070 Uiso 1 1 calc R U . . .
H35C H 0.063957 0.591527 0.381129 0.070 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 C1 2.062(4) . ?
Ir1 N1 2.071(3) . ?
Ir1 C25 2.149(4) . ?
Ir1 C22 2.153(4) . ?
Ir1 C21 2.167(4) . ?
Ir1 C23 2.242(4) . ?
Ir1 C24 2.242(4) . ?
Ir1 Cl1 2.3986(11) . ?
Cl2 C14 1.742(4) . ?
N1 N2 1.315(5) . ?
N1 C7 1.371(5) . ?
N2 N3 1.367(5) . ?
N3 C8 1.368(5) . ?
N3 C9 1.427(5) . ?
N4 C11 1.321(6) . ?
N4 C12 1.379(6) . ?
C1 C2 1.402(6) . ?
C1 C6 1.421(6) . ?
C2 C3 1.386(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.453(6) . ?
C7 C8 1.364(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(6) . ?
C9 C17 1.434(6) . ?
C10 C11 1.391(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.414(6) . ?
C12 C17 1.416(6) . ?
C13 C14 1.360(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(7) . ?
C15 C16 1.358(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.427(6) . ?
C16 H16 0.9500 . ?
C21 C25 1.436(6) . ?
C21 C22 1.443(6) . ?
C21 C31 1.495(6) . ?
C22 C23 1.468(6) . ?
C22 C32 1.492(6) . ?
C23 C24 1.409(6) . ?
C23 C33 1.498(6) . ?
C24 C25 1.463(7) . ?
C24 C34 1.490(6) . ?
C25 C35 1.493(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

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
C1 Ir1 N1 77.58(15) . . ?
C1 Ir1 C25 116.69(17) . . ?
N1 Ir1 C25 103.04(15) . . ?
C1 Ir1 C22 113.82(16) . . ?
N1 Ir1 C22 166.45(14) . . ?
C25 Ir1 C22 65.80(17) . . ?
C1 Ir1 C21 98.41(16) . . ?
N1 Ir1 C21 135.35(15) . . ?
C25 Ir1 C21 38.87(17) . . ?
C22 Ir1 C21 39.04(15) . . ?
C1 Ir1 C23 152.15(16) . . ?
N1 Ir1 C23 130.24(14) . . ?
C25 Ir1 C23 63.87(17) . . ?
C22 Ir1 C23 38.96(14) . . ?
C21 Ir1 C23 63.92(15) . . ?
C1 Ir1 C24 155.32(17) . . ?
N1 Ir1 C24 102.22(15) . . ?
C25 Ir1 C24 38.84(17) . . ?
C22 Ir1 C24 64.32(16) . . ?
C21 Ir1 C24 64.05(16) . . ?
C23 Ir1 C24 36.63(16) . . ?
C1 Ir1 Cl1 85.85(11) . . ?
N1 Ir1 Cl1 88.38(10) . . ?
C25 Ir1 Cl1 156.28(14) . . ?
C22 Ir1 Cl1 99.42(12) . . ?
C21 Ir1 Cl1 136.09(12) . . ?
C23 Ir1 Cl1 92.83(12) . . ?
C24 Ir1 Cl1 118.82(13) . . ?
N2 N1 C7 112.3(3) . . ?
N2 N1 Ir1 130.1(3) . . ?
C7 N1 Ir1 117.5(3) . . ?
N1 N2 N3 104.6(3) . . ?
N2 N3 C8 111.0(3) . . ?
N2 N3 C9 121.3(3) . . ?
C8 N3 C9 127.2(4) . . ?
C11 N4 C12 116.1(4) . . ?
C2 C1 C6 115.8(4) . . ?
C2 C1 Ir1 127.3(3) . . ?
C6 C1 Ir1 116.8(3) . . ?
C3 C2 C1 121.8(4) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 122.4(4) . . ?
C5 C6 C7 124.6(4) . . ?
C1 C6 C7 113.0(4) . . ?
C8 C7 N1 106.2(4) . . ?
C8 C7 C6 138.9(4) . . ?
N1 C7 C6 114.9(4) . . ?
C7 C8 N3 105.9(4) . . ?
C7 C8 H8 127.0 . . ?
N3 C8 H8 127.0 . . ?
C10 C9 N3 117.6(4) . . ?
C10 C9 C17 120.2(4) . . ?
N3 C9 C17 122.2(4) . . ?
C9 C10 C11 118.6(4) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N4 C11 C10 125.4(4) . . ?
N4 C11 H11 117.3 . . ?
C10 C11 H11 117.3 . . ?
N4 C12 C13 115.7(4) . . ?
N4 C12 C17 124.2(4) . . ?
C13 C12 C17 120.1(4) . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 121.6(4) . . ?
C13 C14 Cl2 120.1(4) . . ?
C15 C14 Cl2 118.3(4) . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 118.2(4) . . ?
C12 C17 C9 115.5(4) . . ?
C16 C17 C9 126.3(4) . . ?
C25 C21 C22 108.5(4) . . ?
C25 C21 C31 125.1(4) . . ?
C22 C21 C31 126.4(4) . . ?
C25 C21 Ir1 69.9(2) . . ?
C22 C21 Ir1 70.0(2) . . ?
C31 C21 Ir1 127.1(3) . . ?
C21 C22 C23 106.6(4) . . ?
C21 C22 C32 127.9(4) . . ?
C23 C22 C32 125.0(4) . . ?
C21 C22 Ir1 71.0(2) . . ?
C23 C22 Ir1 73.8(2) . . ?
C32 C22 Ir1 126.8(3) . . ?
C24 C23 C22 108.9(4) . . ?
C24 C23 C33 126.7(4) . . ?
C22 C23 C33 124.4(4) . . ?
C24 C23 Ir1 71.7(2) . . ?
C22 C23 Ir1 67.2(2) . . ?
C33 C23 Ir1 125.3(3) . . ?
C23 C24 C25 108.0(4) . . ?
C23 C24 C34 126.1(5) . . ?
C25 C24 C34 125.8(5) . . ?
C23 C24 Ir1 71.7(2) . . ?
C25 C24 Ir1 67.1(2) . . ?
C34 C24 Ir1 126.4(3) . . ?
C21 C25 C24 107.6(4) . . ?
C21 C25 C35 126.4(5) . . ?
C24 C25 C35 125.5(4) . . ?
C21 C25 Ir1 71.2(2) . . ?
C24 C25 Ir1 74.0(2) . . ?
C35 C25 Ir1 126.7(3) . . ?
C21 C31 H31A 109.5 . . ?
C21 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C21 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C22 C32 H32A 109.5 . . ?
C22 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C22 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C33 H33A 109.5 . . ?
C23 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C23 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C24 C34 H34A 109.5 . . ?
C24 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C24 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C25 C35 H35A 109.5 . . ?
C25 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C25 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
C7 N1 N2 N3 1.1(4) . . . . ?
Ir1 N1 N2 N3 -177.2(3) . . . . ?
N1 N2 N3 C8 -0.4(4) . . . . ?
N1 N2 N3 C9 -172.7(3) . . . . ?
C6 C1 C2 C3 3.1(6) . . . . ?
Ir1 C1 C2 C3 -178.5(3) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C2 C3 C4 C5 -2.6(7) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
C4 C5 C6 C1 2.5(6) . . . . ?
C4 C5 C6 C7 -176.7(4) . . . . ?
C2 C1 C6 C5 -4.6(6) . . . . ?
Ir1 C1 C6 C5 176.9(3) . . . . ?
C2 C1 C6 C7 174.7(4) . . . . ?
Ir1 C1 C6 C7 -3.8(5) . . . . ?
N2 N1 C7 C8 -1.4(5) . . . . ?
Ir1 N1 C7 C8 177.1(3) . . . . ?
N2 N1 C7 C6 178.0(3) . . . . ?
Ir1 N1 C7 C6 -3.5(4) . . . . ?
C5 C6 C7 C8 3.0(8) . . . . ?
C1 C6 C7 C8 -176.3(5) . . . . ?
C5 C6 C7 N1 -176.1(4) . . . . ?
C1 C6 C7 N1 4.6(5) . . . . ?
N1 C7 C8 N3 1.0(4) . . . . ?
C6 C7 C8 N3 -178.2(5) . . . . ?
N2 N3 C8 C7 -0.4(4) . . . . ?
C9 N3 C8 C7 171.4(4) . . . . ?
N2 N3 C9 C10 147.9(4) . . . . ?
C8 N3 C9 C10 -23.1(6) . . . . ?
N2 N3 C9 C17 -32.2(5) . . . . ?
C8 N3 C9 C17 156.8(4) . . . . ?
N3 C9 C10 C11 -178.4(4) . . . . ?
C17 C9 C10 C11 1.7(6) . . . . ?
C12 N4 C11 C10 -1.3(7) . . . . ?
C9 C10 C11 N4 0.3(7) . . . . ?
C11 N4 C12 C13 179.9(4) . . . . ?
C11 N4 C12 C17 0.4(6) . . . . ?
N4 C12 C13 C14 179.9(4) . . . . ?
C17 C12 C13 C14 -0.6(6) . . . . ?
C12 C13 C14 C15 -1.1(7) . . . . ?
C12 C13 C14 Cl2 178.6(3) . . . . ?
C13 C14 C15 C16 1.3(7) . . . . ?
Cl2 C14 C15 C16 -178.4(3) . . . . ?
C14 C15 C16 C17 0.3(7) . . . . ?
N4 C12 C17 C16 -178.5(4) . . . . ?
C13 C12 C17 C16 2.0(6) . . . . ?
N4 C12 C17 C9 1.4(6) . . . . ?
C13 C12 C17 C9 -178.1(4) . . . . ?
C15 C16 C17 C12 -1.9(6) . . . . ?
C15 C16 C17 C9 178.3(4) . . . . ?
C10 C9 C17 C12 -2.4(6) . . . . ?
N3 C9 C17 C12 177.7(4) . . . . ?
C10 C9 C17 C16 177.4(4) . . . . ?
N3 C9 C17 C16 -2.4(6) . . . . ?
C25 C21 C22 C23 -6.3(4) . . . . ?
C31 C21 C22 C23 172.3(4) . . . . ?
Ir1 C21 C22 C23 -65.8(3) . . . . ?
C25 C21 C22 C32 -178.2(4) . . . . ?
C31 C21 C22 C32 0.4(7) . . . . ?
Ir1 C21 C22 C32 122.3(4) . . . . ?
C25 C21 C22 Ir1 59.5(3) . . . . ?
C31 C21 C22 Ir1 -121.9(4) . . . . ?
C21 C22 C23 C24 4.1(4) . . . . ?
C32 C22 C23 C24 176.3(4) . . . . ?
Ir1 C22 C23 C24 -59.8(3) . . . . ?
C21 C22 C23 C33 -177.9(4) . . . . ?
C32 C22 C23 C33 -5.7(6) . . . . ?
Ir1 C22 C23 C33 118.2(4) . . . . ?
C21 C22 C23 Ir1 63.9(3) . . . . ?
C32 C22 C23 Ir1 -123.9(4) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C33 C23 C24 C25 -178.3(4) . . . . ?
Ir1 C23 C24 C25 -57.4(3) . . . . ?
C22 C23 C24 C34 179.2(4) . . . . ?
C33 C23 C24 C34 1.3(7) . . . . ?
Ir1 C23 C24 C34 122.2(4) . . . . ?
C22 C23 C24 Ir1 57.1(3) . . . . ?
C33 C23 C24 Ir1 -120.8(4) . . . . ?
C22 C21 C25 C24 6.1(5) . . . . ?
C31 C21 C25 C24 -172.5(4) . . . . ?
Ir1 C21 C25 C24 65.7(3) . . . . ?
C22 C21 C25 C35 178.2(4) . . . . ?
C31 C21 C25 C35 -0.4(7) . . . . ?
Ir1 C21 C25 C35 -122.3(5) . . . . ?
C22 C21 C25 Ir1 -59.5(3) . . . . ?
C31 C21 C25 Ir1 121.9(4) . . . . ?
C23 C24 C25 C21 -3.6(5) . . . . ?
C34 C24 C25 C21 176.8(4) . . . . ?
Ir1 C24 C25 C21 -63.8(3) . . . . ?
C23 C24 C25 C35 -175.7(4) . . . . ?
C34 C24 C25 C35 4.7(7) . . . . ?
Ir1 C24 C25 C35 124.0(4) . . . . ?
C23 C24 C25 Ir1 60.2(3) . . . . ?
C34 C24 C25 Ir1 -119.4(4) . . . . ?

_refine_diff_density_max         0.698
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.143

####################################################################### 
# 
# 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_DM60
_database_code_depnum_ccdc_archive 'CCDC 2003819'
loop_
_audit_author_name
_audit_author_address
'Hong Su'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2020-05-13 deposited with the CCDC.	2020-07-15 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 H26 Cl3 Ir N4'
_chemical_formula_weight         705.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   7.9369(5)
_cell_length_b                   22.7369(14)
_cell_length_c                   28.4099(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5126.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7833
_cell_measurement_theta_min      2.867
_cell_measurement_theta_max      27.19

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   0.896
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    5.546
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II Diffractometer'
_diffrn_measurement_method       '0.5° φ scans and ω scans'
_diffrn_reflns_number            141355
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.434
_diffrn_reflns_theta_max         28.433
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6441
_reflns_number_gt                4775
_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       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_cell_refinement       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction        
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0131P)²+7.1001P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6441
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0546
_refine_ls_wR_factor_gt          0.0482
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.008
_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 0.30172(2) 0.76255(2) 0.86420(2) 0.01713(4) Uani 1 1 d . . . . .
Cl1 Cl 0.46424(13) 0.83332(4) 0.90855(3) 0.0312(2) Uani 1 1 d . . . . .
Cl2 Cl 0.54924(11) 0.75270(4) 0.81662(3) 0.0275(2) Uani 1 1 d . . . . .
Cl3 Cl -0.03840(17) 0.94308(5) 0.95529(4) 0.0495(3) Uani 1 1 d . . . . .
N1 N 0.2277(4) 0.83372(12) 0.81833(10) 0.0190(6) Uani 1 1 d . . . . .
N2 N 0.1118(4) 0.96702(13) 0.72035(10) 0.0235(7) Uani 1 1 d . . . . .
N3 N 0.1578(4) 1.02380(14) 0.72953(11) 0.0296(8) Uani 1 1 d . . . . .
N4 N 0.1305(5) 1.05382(14) 0.69135(11) 0.0312(8) Uani 1 1 d . . . . .
C1 C 0.1040(5) 0.88985(17) 0.88147(12) 0.0252(8) Uani 1 1 d . . . . .
H1 H 0.135393 0.860011 0.903167 0.030 Uiso 1 1 calc R U . . .
C2 C 0.0173(5) 0.93796(18) 0.89648(13) 0.0292(9) Uani 1 1 d . . . . .
C3 C -0.0274(5) 0.98344(17) 0.86597(14) 0.0303(9) Uani 1 1 d . . . . .
H3 H -0.087232 1.016626 0.877506 0.036 Uiso 1 1 calc R U . . .
C4 C 0.0152(5) 0.98011(16) 0.81946(14) 0.0265(9) Uani 1 1 d . . . . .
H4 H -0.014128 1.011266 0.798737 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1448(5) 0.92208(15) 0.75360(13) 0.0212(8) Uani 1 1 d . . . . .
C6 C 0.2155(5) 0.87066(15) 0.73929(12) 0.0222(8) Uani 1 1 d . . . . .
H6 H 0.238497 0.864020 0.706904 0.027 Uiso 1 1 calc R U . . .
C7 C 0.2541(5) 0.82770(15) 0.77273(12) 0.0210(8) Uani 1 1 d . . . . .
H7 H 0.302293 0.791900 0.761976 0.025 Uiso 1 1 calc R U . . .
C8 C 0.1470(4) 0.88459(15) 0.83347(12) 0.0196(8) Uani 1 1 d . . . . .
C9 C 0.1032(5) 0.93015(15) 0.80190(12) 0.0194(7) Uani 1 1 d . . . . .
C10 C 0.0544(5) 0.96180(17) 0.67537(12) 0.0237(8) Uani 1 1 d . . . . .
H10 H 0.015474 0.927235 0.660052 0.028 Uiso 1 1 calc R U . . .
C11 C 0.0653(5) 1.01716(16) 0.65718(13) 0.0240(8) Uani 1 1 d . . . . .
C12 C 0.0237(5) 1.03988(17) 0.61008(13) 0.0269(9) Uani 1 1 d . . . . .
C13 C 0.0998(5) 1.09059(17) 0.59320(14) 0.0303(9) Uani 1 1 d . . . . .
H13 H 0.177459 1.111326 0.612485 0.036 Uiso 1 1 calc R U . . .
C14 C 0.0636(6) 1.11119(19) 0.54861(15) 0.0392(11) Uani 1 1 d . . . . .
H14 H 0.117754 1.145589 0.537127 0.047 Uiso 1 1 calc R U . . .
C15 C -0.0518(6) 1.0816(2) 0.52061(15) 0.0404(12) Uani 1 1 d . . . . .
H15 H -0.077821 1.095879 0.490032 0.048 Uiso 1 1 calc R U . . .
C16 C -0.1284(6) 1.0315(2) 0.53738(15) 0.0434(12) Uani 1 1 d . . . . .
H16 H -0.208024 1.011329 0.518310 0.052 Uiso 1 1 calc R U . . .
C17 C -0.0905(5) 1.01017(18) 0.58167(14) 0.0343(10) Uani 1 1 d . . . . .
H17 H -0.142608 0.975175 0.592709 0.041 Uiso 1 1 calc R U . . .
C18 C 0.0939(5) 0.70457(16) 0.84931(11) 0.0219(8) Uani 1 1 d . . . . .
C19 C 0.0595(5) 0.73562(16) 0.89299(11) 0.0199(7) Uani 1 1 d . . . . .
C20 C 0.1909(5) 0.72126(16) 0.92509(11) 0.0223(8) Uani 1 1 d . . . . .
C21 C 0.3072(5) 0.68184(15) 0.90243(13) 0.0236(8) Uani 1 1 d . . . . .
C22 C 0.2429(5) 0.67061(16) 0.85570(13) 0.0245(8) Uani 1 1 d . . . . .
C23 C -0.0164(5) 0.70528(19) 0.80670(12) 0.0305(9) Uani 1 1 d . . . . .
H23A H 0.053539 0.702399 0.778361 0.046 Uiso 1 1 calc R U . . .
H23B H -0.080745 0.742052 0.805904 0.046 Uiso 1 1 calc R U . . .
H23C H -0.094258 0.671869 0.807878 0.046 Uiso 1 1 calc R U . . .
C24 C -0.0978(5) 0.76913(18) 0.90319(14) 0.0318(9) Uani 1 1 d . . . . .
H24A H -0.189690 0.741546 0.909835 0.048 Uiso 1 1 calc R U . . .
H24B H -0.127413 0.793309 0.875861 0.048 Uiso 1 1 calc R U . . .
H24C H -0.079773 0.794549 0.930588 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2063(5) 0.7433(2) 0.97471(12) 0.0365(10) Uani 1 1 d . . . . .
H25A H 0.325710 0.746570 0.983121 0.055 Uiso 1 1 calc R U . . .
H25B H 0.150694 0.715640 0.996147 0.055 Uiso 1 1 calc R U . . .
H25C H 0.152665 0.781948 0.977262 0.055 Uiso 1 1 calc R U . . .
C26 C 0.4583(5) 0.6531(2) 0.92427(17) 0.0428(12) Uani 1 1 d . . . . .
H26A H 0.501459 0.678051 0.949703 0.064 Uiso 1 1 calc R U . . .
H26B H 0.545902 0.647908 0.900338 0.064 Uiso 1 1 calc R U . . .
H26C H 0.426143 0.614704 0.937047 0.064 Uiso 1 1 calc R U . . .
C27 C 0.3173(6) 0.62894(18) 0.82072(15) 0.0398(11) Uani 1 1 d . . . . .
H27A H 0.278331 0.588929 0.827491 0.060 Uiso 1 1 calc R U . . .
H27B H 0.440516 0.630337 0.822815 0.060 Uiso 1 1 calc R U . . .
H27C H 0.281938 0.640229 0.788936 0.060 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 C21 2.133(3) . ?
Ir1 C18 2.154(4) . ?
Ir1 C22 2.155(4) . ?
Ir1 C20 2.156(3) . ?
Ir1 N1 2.159(3) . ?
Ir1 C19 2.177(4) . ?
Ir1 Cl2 2.3951(9) . ?
Ir1 Cl1 2.4167(9) . ?
Cl3 C2 1.732(4) . ?
N1 C7 1.319(4) . ?
N1 C8 1.391(4) . ?
N2 C10 1.362(4) . ?
N2 N3 1.367(4) . ?
N2 C5 1.416(4) . ?
N3 N4 1.300(4) . ?
N4 C11 1.380(5) . ?
C1 C2 1.361(5) . ?
C1 C8 1.411(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.395(5) . ?
C3 C4 1.366(5) . ?
C3 H3 0.9500 . ?
C4 C9 1.424(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.359(5) . ?
C5 C9 1.423(5) . ?
C6 C7 1.397(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.413(5) . ?
C10 C11 1.364(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.472(5) . ?
C12 C13 1.387(5) . ?
C12 C17 1.389(6) . ?
C13 C14 1.381(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C22 1.425(5) . ?
C18 C19 1.454(5) . ?
C18 C23 1.494(5) . ?
C19 C20 1.424(5) . ?
C19 C24 1.491(5) . ?
C20 C21 1.438(5) . ?
C20 C25 1.501(5) . ?
C21 C22 1.445(5) . ?
C21 C26 1.499(5) . ?
C22 C27 1.494(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
C21 Ir1 C18 65.73(14) . . ?
C21 Ir1 C22 39.38(14) . . ?
C18 Ir1 C22 38.61(14) . . ?
C21 Ir1 C20 39.19(14) . . ?
C18 Ir1 C20 65.08(13) . . ?
C22 Ir1 C20 65.12(13) . . ?
C21 Ir1 N1 163.29(13) . . ?
C18 Ir1 N1 97.57(12) . . ?
C22 Ir1 N1 126.89(13) . . ?
C20 Ir1 N1 134.41(13) . . ?
C21 Ir1 C19 65.46(14) . . ?
C18 Ir1 C19 39.22(12) . . ?
C22 Ir1 C19 65.06(14) . . ?
C20 Ir1 C19 38.36(13) . . ?
N1 Ir1 C19 101.38(12) . . ?
C21 Ir1 Cl2 100.97(11) . . ?
C18 Ir1 Cl2 117.40(10) . . ?
C22 Ir1 Cl2 91.35(10) . . ?
C20 Ir1 Cl2 138.31(11) . . ?
N1 Ir1 Cl2 87.28(8) . . ?
C19 Ir1 Cl2 155.51(10) . . ?
C21 Ir1 Cl1 107.25(10) . . ?
C18 Ir1 Cl1 156.75(9) . . ?
C22 Ir1 Cl1 145.06(11) . . ?
C20 Ir1 Cl1 95.12(10) . . ?
N1 Ir1 Cl1 87.75(8) . . ?
C19 Ir1 Cl1 117.56(9) . . ?
Cl2 Ir1 Cl1 85.33(3) . . ?
C7 N1 C8 117.6(3) . . ?
C7 N1 Ir1 118.1(2) . . ?
C8 N1 Ir1 124.2(2) . . ?
C10 N2 N3 110.5(3) . . ?
C10 N2 C5 128.7(3) . . ?
N3 N2 C5 120.3(3) . . ?
N4 N3 N2 107.0(3) . . ?
N3 N4 C11 109.4(3) . . ?
C2 C1 C8 119.6(4) . . ?
C2 C1 H1 120.2 . . ?
C8 C1 H1 120.2 . . ?
C1 C2 C3 122.0(4) . . ?
C1 C2 Cl3 119.0(3) . . ?
C3 C2 Cl3 119.0(3) . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C9 120.3(4) . . ?
C3 C4 H4 119.9 . . ?
C9 C4 H4 119.9 . . ?
C6 C5 N2 119.8(3) . . ?
C6 C5 C9 119.7(3) . . ?
N2 C5 C9 120.5(3) . . ?
C5 C6 C7 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
N1 C7 C6 124.1(3) . . ?
N1 C7 H7 117.9 . . ?
C6 C7 H7 117.9 . . ?
N1 C8 C1 118.7(3) . . ?
N1 C8 C9 121.8(3) . . ?
C1 C8 C9 119.5(3) . . ?
C8 C9 C5 117.4(3) . . ?
C8 C9 C4 118.9(3) . . ?
C5 C9 C4 123.7(3) . . ?
N2 C10 C11 104.7(3) . . ?
N2 C10 H10 127.6 . . ?
C11 C10 H10 127.6 . . ?
C10 C11 N4 108.3(3) . . ?
C10 C11 C12 130.9(4) . . ?
N4 C11 C12 120.8(3) . . ?
C13 C12 C17 119.2(4) . . ?
C13 C12 C11 120.6(4) . . ?
C17 C12 C11 120.3(4) . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 120.1(4) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C22 C18 C19 108.1(3) . . ?
C22 C18 C23 126.6(3) . . ?
C19 C18 C23 125.2(3) . . ?
C22 C18 Ir1 70.8(2) . . ?
C19 C18 Ir1 71.3(2) . . ?
C23 C18 Ir1 127.0(3) . . ?
C20 C19 C18 107.3(3) . . ?
C20 C19 C24 127.3(3) . . ?
C18 C19 C24 124.8(3) . . ?
C20 C19 Ir1 70.0(2) . . ?
C18 C19 Ir1 69.5(2) . . ?
C24 C19 Ir1 132.0(3) . . ?
C19 C20 C21 109.0(3) . . ?
C19 C20 C25 125.8(3) . . ?
C21 C20 C25 125.2(3) . . ?
C19 C20 Ir1 71.65(19) . . ?
C21 C20 Ir1 69.55(19) . . ?
C25 C20 Ir1 125.1(3) . . ?
C20 C21 C22 107.2(3) . . ?
C20 C21 C26 126.8(3) . . ?
C22 C21 C26 125.8(4) . . ?
C20 C21 Ir1 71.26(19) . . ?
C22 C21 Ir1 71.1(2) . . ?
C26 C21 Ir1 127.0(3) . . ?
C18 C22 C21 108.3(3) . . ?
C18 C22 C27 126.0(4) . . ?
C21 C22 C27 125.7(4) . . ?
C18 C22 Ir1 70.6(2) . . ?
C21 C22 Ir1 69.5(2) . . ?
C27 C22 Ir1 127.1(3) . . ?
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 . . ?
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 . . ?

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
C10 N2 N3 N4 -0.1(4) . . . . ?
C5 N2 N3 N4 172.8(3) . . . . ?
N2 N3 N4 C11 0.5(4) . . . . ?
C8 C1 C2 C3 -1.7(6) . . . . ?
C8 C1 C2 Cl3 178.7(3) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
Cl3 C2 C3 C4 -179.9(3) . . . . ?
C2 C3 C4 C9 0.7(6) . . . . ?
C10 N2 C5 C6 38.7(6) . . . . ?
N3 N2 C5 C6 -132.7(4) . . . . ?
C10 N2 C5 C9 -140.8(4) . . . . ?
N3 N2 C5 C9 47.8(5) . . . . ?
N2 C5 C6 C7 177.2(3) . . . . ?
C9 C5 C6 C7 -3.2(6) . . . . ?
C8 N1 C7 C6 4.2(5) . . . . ?
Ir1 N1 C7 C6 -178.7(3) . . . . ?
C5 C6 C7 N1 -0.7(6) . . . . ?
C7 N1 C8 C1 174.5(3) . . . . ?
Ir1 N1 C8 C1 -2.5(5) . . . . ?
C7 N1 C8 C9 -3.8(5) . . . . ?
Ir1 N1 C8 C9 179.2(3) . . . . ?
C2 C1 C8 N1 -176.7(4) . . . . ?
C2 C1 C8 C9 1.7(6) . . . . ?
N1 C8 C9 C5 0.1(5) . . . . ?
C1 C8 C9 C5 -178.2(3) . . . . ?
N1 C8 C9 C4 177.7(3) . . . . ?
C1 C8 C9 C4 -0.6(5) . . . . ?
C6 C5 C9 C8 3.4(5) . . . . ?
N2 C5 C9 C8 -177.1(3) . . . . ?
C6 C5 C9 C4 -174.1(4) . . . . ?
N2 C5 C9 C4 5.4(6) . . . . ?
C3 C4 C9 C8 -0.6(6) . . . . ?
C3 C4 C9 C5 176.8(4) . . . . ?
N3 N2 C10 C11 -0.4(4) . . . . ?
C5 N2 C10 C11 -172.5(4) . . . . ?
N2 C10 C11 N4 0.7(4) . . . . ?
N2 C10 C11 C12 179.3(4) . . . . ?
N3 N4 C11 C10 -0.8(5) . . . . ?
N3 N4 C11 C12 -179.6(3) . . . . ?
C10 C11 C12 C13 -155.7(4) . . . . ?
N4 C11 C12 C13 22.8(6) . . . . ?
C10 C11 C12 C17 23.3(6) . . . . ?
N4 C11 C12 C17 -158.2(4) . . . . ?
C17 C12 C13 C14 -0.4(6) . . . . ?
C11 C12 C13 C14 178.6(4) . . . . ?
C12 C13 C14 C15 1.1(6) . . . . ?
C13 C14 C15 C16 -0.6(7) . . . . ?
C14 C15 C16 C17 -0.4(7) . . . . ?
C15 C16 C17 C12 1.1(7) . . . . ?
C13 C12 C17 C16 -0.6(6) . . . . ?
C11 C12 C17 C16 -179.6(4) . . . . ?
C22 C18 C19 C20 1.5(4) . . . . ?
C23 C18 C19 C20 177.4(3) . . . . ?
Ir1 C18 C19 C20 -60.1(2) . . . . ?
C22 C18 C19 C24 -170.9(3) . . . . ?
C23 C18 C19 C24 5.0(6) . . . . ?
Ir1 C18 C19 C24 127.6(4) . . . . ?
C22 C18 C19 Ir1 61.5(3) . . . . ?
C23 C18 C19 Ir1 -122.5(4) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C24 C19 C20 C21 172.2(4) . . . . ?
Ir1 C19 C20 C21 -59.7(2) . . . . ?
C18 C19 C20 C25 -179.7(3) . . . . ?
C24 C19 C20 C25 -7.6(6) . . . . ?
Ir1 C19 C20 C25 120.5(4) . . . . ?
C18 C19 C20 Ir1 59.7(2) . . . . ?
C24 C19 C20 Ir1 -128.1(4) . . . . ?
C19 C20 C21 C22 -1.5(4) . . . . ?
C25 C20 C21 C22 178.3(3) . . . . ?
Ir1 C20 C21 C22 -62.5(2) . . . . ?
C19 C20 C21 C26 -176.3(4) . . . . ?
C25 C20 C21 C26 3.4(6) . . . . ?
Ir1 C20 C21 C26 122.6(4) . . . . ?
C19 C20 C21 Ir1 61.0(2) . . . . ?
C25 C20 C21 Ir1 -119.2(4) . . . . ?
C19 C18 C22 C21 -2.4(4) . . . . ?
C23 C18 C22 C21 -178.3(3) . . . . ?
Ir1 C18 C22 C21 59.5(2) . . . . ?
C19 C18 C22 C27 175.7(3) . . . . ?
C23 C18 C22 C27 -0.1(6) . . . . ?
Ir1 C18 C22 C27 -122.4(4) . . . . ?
C19 C18 C22 Ir1 -61.9(2) . . . . ?
C23 C18 C22 Ir1 122.3(4) . . . . ?
C20 C21 C22 C18 2.4(4) . . . . ?
C26 C21 C22 C18 177.3(4) . . . . ?
Ir1 C21 C22 C18 -60.2(3) . . . . ?
C20 C21 C22 C27 -175.8(4) . . . . ?
C26 C21 C22 C27 -0.8(6) . . . . ?
Ir1 C21 C22 C27 121.7(4) . . . . ?
C20 C21 C22 Ir1 62.6(2) . . . . ?
C26 C21 C22 Ir1 -122.5(4) . . . . ?

_refine_diff_density_max         0.506
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.123

