# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_TG35
_database_code_depnum_ccdc_archive 'CCDC 2089889'
loop_
_audit_author_name
_audit_author_address
'Taryn Golding'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2021-06-14 deposited with the CCDC.	2021-10-04 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            'C39 H44 Cl20 Ir2 N2'
_chemical_formula_weight         1634.16

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      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                   11.606(2)
_cell_length_b                   16.230(3)
_cell_length_c                   16.353(3)
_cell_angle_alpha                69.543(3)
_cell_angle_beta                 81.622(3)
_cell_angle_gamma                76.793(4)
_cell_volume                     2802.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3458
_cell_measurement_theta_min      2.466
_cell_measurement_theta_max      23.85

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_F_000             1572
_exptl_transmission_factor_min   0.725
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.729
_shelx_estimated_absorpt_T_min   0.571
_shelx_estimated_absorpt_T_max   0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(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            48059
_diffrn_reflns_av_unetI/netI     0.1148
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.563
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13844
_reflns_number_gt                9029
_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)+(0.0458P)²] 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         13844
_refine_ls_number_parameters     683
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1271
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.982
_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 0.76816(3) 0.78163(2) 0.49490(2) 0.01766(9) Uani 1 1 d . . . . .
Cl1 Cl 0.62800(19) 0.84100(12) 0.59319(13) 0.0260(4) Uani 1 1 d . . . . .
Cl2 Cl 0.63168(18) 0.68721(12) 0.50027(13) 0.0253(4) Uani 1 1 d . . . . .
Cl3 Cl 0.10342(19) 1.30681(13) 0.03648(14) 0.0307(5) Uani 1 1 d . . . . .
Cl4 Cl 0.21691(18) 1.21474(12) -0.11689(13) 0.0263(4) Uani 1 1 d . . . . .
Cl5 Cl 0.6525(2) 1.11835(19) -0.20579(14) 0.0431(6) Uani 1 1 d . . . . .
Cl6 Cl 0.3528(2) 0.94442(14) 0.42229(15) 0.0374(5) Uani 1 1 d . . . . .
Cl7 Cl 0.2355(3) 0.80671(19) 0.42309(17) 0.0544(7) Uani 1 1 d . . . . .
Cl8 Cl 0.2745(2) 0.82359(18) 0.58587(15) 0.0474(7) Uani 1 1 d . . . . .
Cl9 Cl 0.4099(2) 0.69938(16) 0.79213(15) 0.0447(6) Uani 1 1 d . . . . .
Cl10 Cl 0.4268(3) 0.58997(18) 0.68322(18) 0.0607(9) Uani 1 1 d . . . . .
Cl11 Cl 0.6334(3) 0.5882(2) 0.76288(19) 0.0700(9) Uani 1 1 d . . . . .
Cl12 Cl 0.4376(2) 0.60826(19) 0.4503(2) 0.0602(8) Uani 1 1 d . . . . .
Cl13 Cl 0.2620(3) 0.61443(19) 0.34149(19) 0.0673(9) Uani 1 1 d . . . . .
Cl14 Cl 0.2124(3) 0.5629(2) 0.5274(2) 0.0725(10) Uani 1 1 d . . . . .
Cl15 Cl 0.1232(2) 1.06345(17) 0.23915(19) 0.0544(7) Uani 1 1 d . . . . .
Cl16 Cl -0.0095(2) 1.03382(17) 0.11941(17) 0.0493(7) Uani 1 1 d . . . . .
Cl17 Cl -0.1276(3) 1.1357(2) 0.23126(18) 0.0589(8) Uani 1 1 d . . . . .
Cl18 Cl 0.1390(3) 0.60894(18) 0.15717(19) 0.0581(8) Uani 1 1 d . . . . .
Cl19 Cl 0.1142(3) 0.79338(19) 0.14320(19) 0.0556(7) Uani 1 1 d . . . . .
Cl20 Cl 0.1872(2) 0.7389(2) -0.00986(17) 0.0597(8) Uani 1 1 d . . . . .
N1 N 0.6736(6) 0.8800(4) 0.3915(4) 0.0210(14) Uani 1 1 d . . . . .
N2 N 0.3758(6) 1.2065(4) 0.0330(4) 0.0195(14) Uani 1 1 d . . . . .
C1 C 0.6477(7) 0.9663(5) 0.3863(5) 0.0195(17) Uani 1 1 d . . . . .
H1 H 0.662723 0.982357 0.433818 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5991(7) 1.0333(5) 0.3130(5) 0.0211(18) Uani 1 1 d . . . . .
H2 H 0.582949 1.094129 0.310675 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5744(7) 1.0118(5) 0.2434(5) 0.0211(17) Uani 1 1 d . . . . .
C4 C 0.6059(7) 0.9208(5) 0.2491(5) 0.0243(18) Uani 1 1 d . . . . .
H4 H 0.594772 0.902861 0.201825 0.029 Uiso 1 1 calc R U . . .
C5 C 0.6537(7) 0.8571(5) 0.3250(5) 0.0220(18) Uani 1 1 d . . . . .
H5 H 0.672449 0.795750 0.329154 0.026 Uiso 1 1 calc R U . . .
C6 C 0.5123(7) 1.0803(5) 0.1697(5) 0.0205(17) Uani 1 1 d . . . . .
C7 C 0.4147(7) 1.1403(5) 0.1854(5) 0.0249(18) Uani 1 1 d . . . . .
H7 H 0.390941 1.139778 0.243668 0.030 Uiso 1 1 calc R U . . .
C8 C 0.3492(7) 1.2027(5) 0.1160(5) 0.0209(17) Uani 1 1 d . . . . .
H8 H 0.282966 1.243898 0.129140 0.025 Uiso 1 1 calc R U . . .
C9 C 0.4728(7) 1.1492(5) 0.0138(5) 0.0240(18) Uani 1 1 d . . . . .
C10 C 0.5057(7) 1.1549(5) -0.0746(5) 0.0236(18) Uani 1 1 d . . . . .
H10 H 0.456099 1.194317 -0.119286 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6091(8) 1.1033(6) -0.0956(5) 0.031(2) Uani 1 1 d . . . . .
C12 C 0.6830(7) 1.0412(6) -0.0320(5) 0.0289(19) Uani 1 1 d . . . . .
H12 H 0.753209 1.005496 -0.048500 0.035 Uiso 1 1 calc R U . . .
C13 C 0.6526(7) 1.0328(5) 0.0535(5) 0.0249(18) Uani 1 1 d . . . . .
H13 H 0.702582 0.991084 0.096842 0.030 Uiso 1 1 calc R U . . .
C14 C 0.5468(7) 1.0855(5) 0.0794(5) 0.0214(17) Uani 1 1 d . . . . .
C15 C 0.3329(8) 0.8337(5) 0.4782(5) 0.0272(19) Uani 1 1 d . . . . .
H15 H 0.411239 0.791954 0.479568 0.033 Uiso 1 1 calc R U . . .
C16 C 0.5012(8) 0.6551(6) 0.7160(6) 0.036(2) Uani 1 1 d . . . . .
H16 H 0.521489 0.705516 0.663573 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3229(8) 0.5575(6) 0.4433(6) 0.036(2) Uani 1 1 d . . . . .
H17 H 0.355358 0.493432 0.448445 0.043 Uiso 1 1 calc R U . . .
C18 C 0.0051(8) 1.1097(6) 0.1717(6) 0.037(2) Uani 1 1 d . . . . .
H18 H 0.022265 1.166083 0.125757 0.044 Uiso 1 1 calc R U . . .
C19 C 0.0984(8) 0.7207(6) 0.0892(6) 0.039(2) Uani 1 1 d . . . . .
H19 H 0.013489 0.731987 0.076409 0.046 Uiso 1 1 calc R U . . .
C21 C 0.9273(7) 0.8219(5) 0.5032(5) 0.0204(17) Uani 1 1 d . . . . .
C22 C 0.9373(7) 0.8009(5) 0.4252(5) 0.0221(18) Uani 1 1 d . . . . .
C23 C 0.9245(7) 0.7095(5) 0.4454(5) 0.0237(18) Uani 1 1 d . . . . .
C24 C 0.9144(7) 0.6725(5) 0.5402(5) 0.0257(19) Uani 1 1 d . . . . .
C25 C 0.9167(7) 0.7397(5) 0.5766(5) 0.0231(18) Uani 1 1 d . . . . .
C26 C 0.9391(8) 0.9092(5) 0.5117(6) 0.036(2) Uani 1 1 d . . . . .
H26A H 1.021924 0.906841 0.519859 0.054 Uiso 1 1 calc R U . . .
H26B H 0.888448 0.918862 0.562195 0.054 Uiso 1 1 calc R U . . .
H26C H 0.914637 0.958516 0.458445 0.054 Uiso 1 1 calc R U . . .
C27 C 0.9506(8) 0.8653(6) 0.3326(6) 0.037(2) Uani 1 1 d . . . . .
H27A H 0.901005 0.854614 0.295139 0.055 Uiso 1 1 calc R U . . .
H27B H 1.033840 0.855621 0.310087 0.055 Uiso 1 1 calc R U . . .
H27C H 0.925690 0.927045 0.332982 0.055 Uiso 1 1 calc R U . . .
C28 C 0.9277(9) 0.6598(6) 0.3830(6) 0.038(2) Uani 1 1 d . . . . .
H28A H 0.902957 0.702464 0.326303 0.057 Uiso 1 1 calc R U . . .
H28B H 0.873717 0.617226 0.406323 0.057 Uiso 1 1 calc R U . . .
H28C H 1.008642 0.627265 0.375639 0.057 Uiso 1 1 calc R U . . .
C29 C 0.9044(8) 0.5772(5) 0.5924(6) 0.040(2) Uani 1 1 d . . . . .
H29A H 0.982086 0.543131 0.612638 0.059 Uiso 1 1 calc R U . . .
H29B H 0.877292 0.550113 0.555454 0.059 Uiso 1 1 calc R U . . .
H29C H 0.847219 0.576339 0.642918 0.059 Uiso 1 1 calc R U . . .
C30 C 0.9109(9) 0.7306(6) 0.6709(6) 0.040(2) Uani 1 1 d . . . . .
H30A H 0.882635 0.675568 0.706591 0.060 Uiso 1 1 calc R U . . .
H30B H 0.856242 0.782346 0.681202 0.060 Uiso 1 1 calc R U . . .
H30C H 0.990153 0.727973 0.686952 0.060 Uiso 1 1 calc R U . . .
C31 C 0.325(2) 1.4389(13) -0.0614(13) 0.036(3) Uani 0.606(9) 1 d . U P A 1
C32 C 0.2195(18) 1.4682(10) -0.1031(13) 0.036(3) Uani 0.606(9) 1 d . U P A 1
C33 C 0.240(2) 1.4380(11) -0.1781(11) 0.033(3) Uani 0.606(9) 1 d . U P A 1
C34 C 0.3548(19) 1.3896(13) -0.1862(16) 0.032(3) Uani 0.606(9) 1 d . U P A 1
C35 C 0.4143(17) 1.3917(11) -0.1144(13) 0.035(3) Uani 0.606(9) 1 d . U P A 1
C36 C 0.3561(19) 1.4547(11) 0.0168(11) 0.057(5) Uani 0.606(9) 1 d . U P A 1
H36A H 0.388983 1.509533 -0.002198 0.086 Uiso 0.606(9) 1 calc R U P A 1
H36B H 0.414965 1.403802 0.048061 0.086 Uiso 0.606(9) 1 calc R U P A 1
H36C H 0.284480 1.461321 0.055705 0.086 Uiso 0.606(9) 1 calc R U P A 1
C37 C 0.1128(16) 1.5202(10) -0.0739(12) 0.055(5) Uani 0.606(9) 1 d . U P A 1
H37A H 0.111654 1.507356 -0.010597 0.083 Uiso 0.606(9) 1 calc R U P A 1
H37B H 0.042922 1.504141 -0.087129 0.083 Uiso 0.606(9) 1 calc R U P A 1
H37C H 0.111793 1.584180 -0.104123 0.083 Uiso 0.606(9) 1 calc R U P A 1
C38 C 0.1405(15) 1.4596(10) -0.2360(10) 0.045(4) Uani 0.606(9) 1 d . U P A 1
H38A H 0.154129 1.416374 -0.267457 0.067 Uiso 0.606(9) 1 calc R U P A 1
H38B H 0.137312 1.520190 -0.278178 0.067 Uiso 0.606(9) 1 calc R U P A 1
H38C H 0.065164 1.456424 -0.200186 0.067 Uiso 0.606(9) 1 calc R U P A 1
C39 C 0.4041(18) 1.3566(10) -0.2613(10) 0.046(4) Uani 0.606(9) 1 d . U P A 1
H39A H 0.350571 1.322126 -0.270000 0.068 Uiso 0.606(9) 1 calc R U P A 1
H39B H 0.482286 1.318303 -0.248578 0.068 Uiso 0.606(9) 1 calc R U P A 1
H39C H 0.411728 1.407834 -0.314424 0.068 Uiso 0.606(9) 1 calc R U P A 1
C40 C 0.5432(15) 1.3592(10) -0.0979(12) 0.052(4) Uani 0.606(9) 1 d . U P A 1
H40A H 0.580522 1.321910 -0.134136 0.078 Uiso 0.606(9) 1 calc R U P A 1
H40B H 0.551153 1.323778 -0.036028 0.078 Uiso 0.606(9) 1 calc R U P A 1
H40C H 0.582143 1.410703 -0.112929 0.078 Uiso 0.606(9) 1 calc R U P A 1
C41 C 0.285(3) 1.4541(19) -0.078(2) 0.034(4) Uani 0.394(9) 1 d . U P A 2
C42 C 0.227(3) 1.456(2) -0.149(2) 0.041(4) Uani 0.394(9) 1 d . U P A 2
C43 C 0.323(4) 1.409(2) -0.196(3) 0.036(4) Uani 0.394(9) 1 d . U P A 2
C44 C 0.426(3) 1.3790(15) -0.1520(17) 0.030(4) Uani 0.394(9) 1 d . U P A 2
C45 C 0.403(3) 1.4052(17) -0.0782(17) 0.030(4) Uani 0.394(9) 1 d . U P A 2
C46 C 0.230(2) 1.4950(15) -0.0055(17) 0.043(5) Uani 0.394(9) 1 d . U P A 2
H46A H 0.184094 1.555229 -0.032033 0.064 Uiso 0.394(9) 1 calc R U P A 2
H46B H 0.293205 1.498490 0.026083 0.064 Uiso 0.394(9) 1 calc R U P A 2
H46C H 0.177374 1.457159 0.035443 0.064 Uiso 0.394(9) 1 calc R U P A 2
C47 C 0.110(3) 1.5045(19) -0.172(2) 0.065(7) Uani 0.394(9) 1 d . U P A 2
H47A H 0.052135 1.481674 -0.124723 0.097 Uiso 0.394(9) 1 calc R U P A 2
H47B H 0.092699 1.496851 -0.225900 0.097 Uiso 0.394(9) 1 calc R U P A 2
H47C H 0.106279 1.568181 -0.182447 0.097 Uiso 0.394(9) 1 calc R U P A 2
C48 C 0.300(3) 1.3976(19) -0.2798(17) 0.059(6) Uani 0.394(9) 1 d . U P A 2
H48A H 0.229380 1.440835 -0.304095 0.089 Uiso 0.394(9) 1 calc R U P A 2
H48B H 0.287135 1.336604 -0.267281 0.089 Uiso 0.394(9) 1 calc R U P A 2
H48C H 0.368595 1.407794 -0.322137 0.089 Uiso 0.394(9) 1 calc R U P A 2
C49 C 0.548(2) 1.3431(14) -0.1871(14) 0.036(5) Uani 0.394(9) 1 d . U P A 2
H49A H 0.545447 1.348811 -0.248516 0.054 Uiso 0.394(9) 1 calc R U P A 2
H49B H 0.572717 1.279812 -0.152810 0.054 Uiso 0.394(9) 1 calc R U P A 2
H49C H 0.605064 1.377311 -0.182731 0.054 Uiso 0.394(9) 1 calc R U P A 2
C50 C 0.497(2) 1.3845(16) -0.0122(15) 0.037(5) Uani 0.394(9) 1 d . U P A 2
H50A H 0.547686 1.326059 -0.007457 0.056 Uiso 0.394(9) 1 calc R U P A 2
H50B H 0.456862 1.383230 0.045209 0.056 Uiso 0.394(9) 1 calc R U P A 2
H50C H 0.545208 1.430962 -0.032483 0.056 Uiso 0.394(9) 1 calc R U P A 2
Ir2A Ir 0.2693(5) 1.3200(5) -0.0620(4) 0.0176(5) Uani 0.606(9) 1 d . U P A 1
Ir2B Ir 0.2901(8) 1.3187(7) -0.0687(7) 0.0217(11) Uani 0.394(9) 1 d . 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 N1 2.113(6) . ?
Ir1 C21 2.132(7) . ?
Ir1 C23 2.141(8) . ?
Ir1 C22 2.152(8) . ?
Ir1 C24 2.155(8) . ?
Ir1 C25 2.173(8) . ?
Ir1 Cl1 2.401(2) . ?
Ir1 Cl2 2.4165(18) . ?
Cl3 Ir2A 2.322(6) . ?
Cl3 Ir2B 2.562(9) . ?
Cl4 Ir2A 2.408(8) . ?
Cl4 Ir2B 2.442(12) . ?
Cl5 C11 1.745(8) . ?
Cl6 C15 1.759(8) . ?
Cl7 C15 1.756(8) . ?
Cl8 C15 1.758(8) . ?
Cl9 C16 1.755(10) . ?
Cl10 C16 1.760(9) . ?
Cl11 C16 1.767(10) . ?
Cl12 C17 1.754(9) . ?
Cl13 C17 1.759(9) . ?
Cl14 C17 1.750(9) . ?
Cl15 C18 1.747(10) . ?
Cl16 C18 1.775(10) . ?
Cl17 C18 1.747(9) . ?
Cl18 C19 1.761(9) . ?
Cl19 C19 1.755(9) . ?
Cl20 C19 1.758(10) . ?
N1 C5 1.330(9) . ?
N1 C1 1.339(9) . ?
N2 C8 1.330(9) . ?
N2 C9 1.362(10) . ?
N2 Ir2B 2.146(12) . ?
N2 Ir2A 2.203(9) . ?
C1 C2 1.394(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(10) . ?
C3 C6 1.469(11) . ?
C4 C5 1.399(10) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.372(11) . ?
C6 C14 1.451(11) . ?
C7 C8 1.409(11) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.416(11) . ?
C9 C14 1.430(11) . ?
C10 C11 1.371(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(12) . ?
C12 C13 1.357(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.429(11) . ?
C13 H13 0.9500 . ?
C15 H15 1.0000 . ?
C16 H16 1.0000 . ?
C17 H17 1.0000 . ?
C18 H18 1.0000 . ?
C19 H19 1.0000 . ?
C21 C22 1.413(11) . ?
C21 C25 1.466(10) . ?
C21 C26 1.509(10) . ?
C22 C23 1.441(10) . ?
C22 C27 1.519(11) . ?
C23 C24 1.452(11) . ?
C23 C28 1.497(11) . ?
C24 C25 1.420(11) . ?
C24 C29 1.504(10) . ?
C25 C30 1.490(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.40(2) . ?
C31 C36 1.49(2) . ?
C31 C35 1.50(3) . ?
C31 Ir2A 2.176(19) . ?
C32 C33 1.44(2) . ?
C32 C37 1.45(2) . ?
C32 Ir2A 2.218(17) . ?
C33 C34 1.40(3) . ?
C33 C38 1.50(2) . ?
C33 Ir2A 2.176(17) . ?
C34 C35 1.46(3) . ?
C34 C39 1.50(3) . ?
C34 Ir2A 2.17(2) . ?
C35 C40 1.50(2) . ?
C35 Ir2A 2.167(18) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C45 1.42(4) . ?
C41 C42 1.42(4) . ?
C41 C46 1.54(4) . ?
C41 Ir2B 2.14(3) . ?
C42 C47 1.43(4) . ?
C42 C43 1.47(5) . ?
C42 Ir2B 2.17(3) . ?
C43 C44 1.39(4) . ?
C43 C48 1.51(4) . ?
C43 Ir2B 2.13(4) . ?
C44 C45 1.39(3) . ?
C44 C49 1.51(3) . ?
C44 Ir2B 2.11(3) . ?
C45 C50 1.54(3) . ?
C45 Ir2B 2.08(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
N1 Ir1 C21 109.3(3) . . ?
N1 Ir1 C23 110.9(3) . . ?
C21 Ir1 C23 66.3(3) . . ?
N1 Ir1 C22 92.7(3) . . ?
C21 Ir1 C22 38.5(3) . . ?
C23 Ir1 C22 39.2(3) . . ?
N1 Ir1 C24 150.4(3) . . ?
C21 Ir1 C24 65.5(3) . . ?
C23 Ir1 C24 39.5(3) . . ?
C22 Ir1 C24 64.8(3) . . ?
N1 Ir1 C25 148.9(3) . . ?
C21 Ir1 C25 39.8(3) . . ?
C23 Ir1 C25 65.9(3) . . ?
C22 Ir1 C25 64.9(3) . . ?
C24 Ir1 C25 38.3(3) . . ?
N1 Ir1 Cl1 87.26(18) . . ?
C21 Ir1 Cl1 103.3(2) . . ?
C23 Ir1 Cl1 161.0(2) . . ?
C22 Ir1 Cl1 138.8(2) . . ?
C24 Ir1 Cl1 122.4(2) . . ?
C25 Ir1 Cl1 95.8(2) . . ?
N1 Ir1 Cl2 86.85(17) . . ?
C21 Ir1 Cl2 160.6(2) . . ?
C23 Ir1 Cl2 98.4(2) . . ?
C22 Ir1 Cl2 133.5(2) . . ?
C24 Ir1 Cl2 95.1(2) . . ?
C25 Ir1 Cl2 124.2(2) . . ?
Cl1 Ir1 Cl2 87.64(7) . . ?
C5 N1 C1 119.5(7) . . ?
C5 N1 Ir1 118.8(5) . . ?
C1 N1 Ir1 121.1(5) . . ?
C8 N2 C9 118.5(7) . . ?
C8 N2 Ir2B 119.4(6) . . ?
C9 N2 Ir2B 120.8(6) . . ?
C8 N2 Ir2A 114.7(6) . . ?
C9 N2 Ir2A 126.3(5) . . ?
N1 C1 C2 121.6(7) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 120.5(7) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 116.9(7) . . ?
C2 C3 C6 121.0(7) . . ?
C4 C3 C6 122.0(7) . . ?
C5 C4 C3 119.5(7) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 122.0(7) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C7 C6 C14 117.5(7) . . ?
C7 C6 C3 119.8(7) . . ?
C14 C6 C3 122.6(7) . . ?
C6 C7 C8 120.7(8) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
N2 C8 C7 123.1(8) . . ?
N2 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
N2 C9 C10 119.4(7) . . ?
N2 C9 C14 122.4(7) . . ?
C10 C9 C14 118.1(8) . . ?
C11 C10 C9 120.0(8) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 122.4(8) . . ?
C10 C11 Cl5 118.7(7) . . ?
C12 C11 Cl5 118.9(7) . . ?
C13 C12 C11 119.0(8) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 121.2(8) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C9 119.2(7) . . ?
C13 C14 C6 123.1(7) . . ?
C9 C14 C6 117.6(7) . . ?
Cl7 C15 Cl8 110.0(4) . . ?
Cl7 C15 Cl6 109.2(5) . . ?
Cl8 C15 Cl6 109.7(5) . . ?
Cl7 C15 H15 109.3 . . ?
Cl8 C15 H15 109.3 . . ?
Cl6 C15 H15 109.3 . . ?
Cl9 C16 Cl10 110.2(5) . . ?
Cl9 C16 Cl11 109.9(5) . . ?
Cl10 C16 Cl11 109.6(5) . . ?
Cl9 C16 H16 109.0 . . ?
Cl10 C16 H16 109.0 . . ?
Cl11 C16 H16 109.0 . . ?
Cl14 C17 Cl12 110.0(5) . . ?
Cl14 C17 Cl13 109.4(5) . . ?
Cl12 C17 Cl13 108.9(5) . . ?
Cl14 C17 H17 109.5 . . ?
Cl12 C17 H17 109.5 . . ?
Cl13 C17 H17 109.5 . . ?
Cl17 C18 Cl15 111.2(5) . . ?
Cl17 C18 Cl16 109.8(5) . . ?
Cl15 C18 Cl16 109.9(5) . . ?
Cl17 C18 H18 108.6 . . ?
Cl15 C18 H18 108.6 . . ?
Cl16 C18 H18 108.6 . . ?
Cl19 C19 Cl20 110.7(5) . . ?
Cl19 C19 Cl18 109.5(5) . . ?
Cl20 C19 Cl18 109.8(5) . . ?
Cl19 C19 H19 108.9 . . ?
Cl20 C19 H19 108.9 . . ?
Cl18 C19 H19 108.9 . . ?
C22 C21 C25 107.4(6) . . ?
C22 C21 C26 127.2(7) . . ?
C25 C21 C26 125.1(7) . . ?
C22 C21 Ir1 71.5(4) . . ?
C25 C21 Ir1 71.6(4) . . ?
C26 C21 Ir1 127.4(6) . . ?
C21 C22 C23 110.0(7) . . ?
C21 C22 C27 126.2(7) . . ?
C23 C22 C27 123.7(7) . . ?
C21 C22 Ir1 70.0(4) . . ?
C23 C22 Ir1 70.0(4) . . ?
C27 C22 Ir1 123.3(6) . . ?
C22 C23 C24 105.8(7) . . ?
C22 C23 C28 128.0(7) . . ?
C24 C23 C28 126.2(7) . . ?
C22 C23 Ir1 70.8(4) . . ?
C24 C23 Ir1 70.8(5) . . ?
C28 C23 Ir1 125.6(6) . . ?
C25 C24 C23 109.7(7) . . ?
C25 C24 C29 125.0(8) . . ?
C23 C24 C29 125.4(7) . . ?
C25 C24 Ir1 71.5(5) . . ?
C23 C24 Ir1 69.7(5) . . ?
C29 C24 Ir1 125.7(6) . . ?
C24 C25 C21 107.0(7) . . ?
C24 C25 C30 127.8(7) . . ?
C21 C25 C30 125.2(7) . . ?
C24 C25 Ir1 70.2(5) . . ?
C21 C25 Ir1 68.6(4) . . ?
C30 C25 Ir1 126.8(6) . . ?
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 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 130(2) . . ?
C32 C31 C35 107.4(16) . . ?
C36 C31 C35 123(2) . . ?
C32 C31 Ir2A 73.1(10) . . ?
C36 C31 Ir2A 126.3(12) . . ?
C35 C31 Ir2A 69.5(10) . . ?
C31 C32 C33 106.9(18) . . ?
C31 C32 C37 124(2) . . ?
C33 C32 C37 129(2) . . ?
C31 C32 Ir2A 69.8(10) . . ?
C33 C32 Ir2A 69.3(9) . . ?
C37 C32 Ir2A 126.5(11) . . ?
C34 C33 C32 112.9(18) . . ?
C34 C33 C38 128(2) . . ?
C32 C33 C38 119(2) . . ?
C34 C33 Ir2A 70.9(11) . . ?
C32 C33 Ir2A 72.4(9) . . ?
C38 C33 Ir2A 124.1(11) . . ?
C33 C34 C35 105(2) . . ?
C33 C34 C39 125(2) . . ?
C35 C34 C39 130(2) . . ?
C33 C34 Ir2A 71.5(12) . . ?
C35 C34 Ir2A 70.2(11) . . ?
C39 C34 Ir2A 128.7(13) . . ?
C34 C35 C40 127(2) . . ?
C34 C35 C31 108.0(16) . . ?
C40 C35 C31 124.4(18) . . ?
C34 C35 Ir2A 70.4(11) . . ?
C40 C35 Ir2A 128.4(11) . . ?
C31 C35 Ir2A 70.1(10) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C45 C41 C42 111(3) . . ?
C45 C41 C46 123(3) . . ?
C42 C41 C46 127(3) . . ?
C45 C41 Ir2B 68.3(15) . . ?
C42 C41 Ir2B 72.0(17) . . ?
C46 C41 Ir2B 124.6(18) . . ?
C41 C42 C47 125(4) . . ?
C41 C42 C43 102(3) . . ?
C47 C42 C43 132(3) . . ?
C41 C42 Ir2B 69.5(17) . . ?
C47 C42 Ir2B 132(2) . . ?
C43 C42 Ir2B 68.4(17) . . ?
C44 C43 C42 111(3) . . ?
C44 C43 C48 129(4) . . ?
C42 C43 C48 120(3) . . ?
C44 C43 Ir2B 70.2(16) . . ?
C42 C43 Ir2B 71(2) . . ?
C48 C43 Ir2B 124(2) . . ?
C45 C44 C43 107(3) . . ?
C45 C44 C49 125(3) . . ?
C43 C44 C49 126(3) . . ?
C45 C44 Ir2B 69.6(15) . . ?
C43 C44 Ir2B 71.5(19) . . ?
C49 C44 Ir2B 134.0(16) . . ?
C44 C45 C41 109(3) . . ?
C44 C45 C50 123(3) . . ?
C41 C45 C50 129(3) . . ?
C44 C45 Ir2B 71.8(15) . . ?
C41 C45 Ir2B 72.4(16) . . ?
C50 C45 Ir2B 123.2(16) . . ?
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 . . ?
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 . . ?
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 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C35 Ir2A C34 39.4(8) . . ?
C35 Ir2A C31 40.4(8) . . ?
C34 Ir2A C31 66.9(9) . . ?
C35 Ir2A C33 62.8(7) . . ?
C34 Ir2A C33 37.6(7) . . ?
C31 Ir2A C33 63.2(7) . . ?
C35 Ir2A N2 94.4(6) . . ?
C34 Ir2A N2 119.2(6) . . ?
C31 Ir2A N2 105.4(6) . . ?
C33 Ir2A N2 155.8(7) . . ?
C35 Ir2A C32 64.3(7) . . ?
C34 Ir2A C32 65.4(8) . . ?
C31 Ir2A C32 37.0(6) . . ?
C33 Ir2A C32 38.3(6) . . ?
N2 Ir2A C32 140.6(7) . . ?
C35 Ir2A Cl3 144.7(7) . . ?
C34 Ir2A Cl3 150.4(6) . . ?
C31 Ir2A Cl3 104.8(7) . . ?
C33 Ir2A Cl3 112.8(7) . . ?
N2 Ir2A Cl3 90.3(3) . . ?
C32 Ir2A Cl3 90.6(5) . . ?
C35 Ir2A Cl4 125.9(6) . . ?
C34 Ir2A Cl4 93.8(7) . . ?
C31 Ir2A Cl4 159.9(6) . . ?
C33 Ir2A Cl4 98.2(5) . . ?
N2 Ir2A Cl4 88.7(3) . . ?
C32 Ir2A Cl4 130.7(6) . . ?
Cl3 Ir2A Cl4 89.1(2) . . ?
C45 Ir2B C44 38.6(9) . . ?
C45 Ir2B C43 64.1(12) . . ?
C44 Ir2B C43 38.3(12) . . ?
C45 Ir2B C41 39.2(11) . . ?
C44 Ir2B C41 64.9(12) . . ?
C43 Ir2B C41 63.8(13) . . ?
C45 Ir2B N2 96.8(9) . . ?
C44 Ir2B N2 106.5(9) . . ?
C43 Ir2B N2 142.3(12) . . ?
C41 Ir2B N2 122.2(11) . . ?
C45 Ir2B C42 66.6(12) . . ?
C44 Ir2B C42 67.1(12) . . ?
C43 Ir2B C42 40.1(14) . . ?
C41 Ir2B C42 38.6(11) . . ?
N2 Ir2B C42 160.7(11) . . ?
C45 Ir2B Cl4 153.7(9) . . ?
C44 Ir2B Cl4 115.2(8) . . ?
C43 Ir2B Cl4 96.0(11) . . ?
C41 Ir2B Cl4 148.1(10) . . ?
N2 Ir2B Cl4 89.1(4) . . ?
C42 Ir2B Cl4 110.2(10) . . ?
C45 Ir2B Cl3 122.8(10) . . ?
C44 Ir2B Cl3 157.7(8) . . ?
C43 Ir2B Cl3 132.2(12) . . ?
C41 Ir2B Cl3 92.8(9) . . ?
N2 Ir2B Cl3 85.5(4) . . ?
C42 Ir2B Cl3 95.4(10) . . ?
Cl4 Ir2B Cl3 83.1(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
C5 N1 C1 C2 0.5(11) . . . . ?
Ir1 N1 C1 C2 171.6(6) . . . . ?
N1 C1 C2 C3 1.1(12) . . . . ?
C1 C2 C3 C4 -3.0(11) . . . . ?
C1 C2 C3 C6 173.8(7) . . . . ?
C2 C3 C4 C5 3.4(12) . . . . ?
C6 C3 C4 C5 -173.4(7) . . . . ?
C1 N1 C5 C4 -0.1(12) . . . . ?
Ir1 N1 C5 C4 -171.4(6) . . . . ?
C3 C4 C5 N1 -1.9(12) . . . . ?
C2 C3 C6 C7 -44.4(11) . . . . ?
C4 C3 C6 C7 132.2(8) . . . . ?
C2 C3 C6 C14 138.3(8) . . . . ?
C4 C3 C6 C14 -45.1(11) . . . . ?
C14 C6 C7 C8 1.7(10) . . . . ?
C3 C6 C7 C8 -175.7(7) . . . . ?
C9 N2 C8 C7 -1.9(10) . . . . ?
Ir2B N2 C8 C7 -168.9(6) . . . . ?
Ir2A N2 C8 C7 -173.8(6) . . . . ?
C6 C7 C8 N2 1.1(11) . . . . ?
C8 N2 C9 C10 -177.2(6) . . . . ?
Ir2B N2 C9 C10 -10.4(9) . . . . ?
Ir2A N2 C9 C10 -6.4(9) . . . . ?
C8 N2 C9 C14 -0.2(10) . . . . ?
Ir2B N2 C9 C14 166.7(6) . . . . ?
Ir2A N2 C9 C14 170.7(5) . . . . ?
N2 C9 C10 C11 174.0(6) . . . . ?
C14 C9 C10 C11 -3.2(10) . . . . ?
C9 C10 C11 C12 2.8(11) . . . . ?
C9 C10 C11 Cl5 -175.1(6) . . . . ?
C10 C11 C12 C13 -1.4(12) . . . . ?
Cl5 C11 C12 C13 176.5(6) . . . . ?
C11 C12 C13 C14 0.4(12) . . . . ?
C12 C13 C14 C9 -1.0(11) . . . . ?
C12 C13 C14 C6 -178.5(7) . . . . ?
N2 C9 C14 C13 -174.8(6) . . . . ?
C10 C9 C14 C13 2.3(10) . . . . ?
N2 C9 C14 C6 2.9(10) . . . . ?
C10 C9 C14 C6 180.0(6) . . . . ?
C7 C6 C14 C13 174.0(6) . . . . ?
C3 C6 C14 C13 -8.6(11) . . . . ?
C7 C6 C14 C9 -3.6(10) . . . . ?
C3 C6 C14 C9 173.8(6) . . . . ?
C25 C21 C22 C23 4.3(9) . . . . ?
C26 C21 C22 C23 177.9(8) . . . . ?
Ir1 C21 C22 C23 -58.7(6) . . . . ?
C25 C21 C22 C27 -179.8(8) . . . . ?
C26 C21 C22 C27 -6.2(13) . . . . ?
Ir1 C21 C22 C27 117.2(8) . . . . ?
C25 C21 C22 Ir1 63.0(5) . . . . ?
C26 C21 C22 Ir1 -123.4(8) . . . . ?
C21 C22 C23 C24 -3.9(9) . . . . ?
C27 C22 C23 C24 -179.9(7) . . . . ?
Ir1 C22 C23 C24 -62.6(5) . . . . ?
C21 C22 C23 C28 179.3(8) . . . . ?
C27 C22 C23 C28 3.3(13) . . . . ?
Ir1 C22 C23 C28 120.6(9) . . . . ?
C21 C22 C23 Ir1 58.7(6) . . . . ?
C27 C22 C23 Ir1 -117.3(8) . . . . ?
C22 C23 C24 C25 2.0(9) . . . . ?
C28 C23 C24 C25 178.9(8) . . . . ?
Ir1 C23 C24 C25 -60.6(6) . . . . ?
C22 C23 C24 C29 -177.4(8) . . . . ?
C28 C23 C24 C29 -0.5(14) . . . . ?
Ir1 C23 C24 C29 120.0(8) . . . . ?
C22 C23 C24 Ir1 62.6(5) . . . . ?
C28 C23 C24 Ir1 -120.6(8) . . . . ?
C23 C24 C25 C21 0.6(9) . . . . ?
C29 C24 C25 C21 180.0(8) . . . . ?
Ir1 C24 C25 C21 -58.9(5) . . . . ?
C23 C24 C25 C30 -178.8(8) . . . . ?
C29 C24 C25 C30 0.6(14) . . . . ?
Ir1 C24 C25 C30 121.7(9) . . . . ?
C23 C24 C25 Ir1 59.5(6) . . . . ?
C29 C24 C25 Ir1 -121.1(8) . . . . ?
C22 C21 C25 C24 -3.0(9) . . . . ?
C26 C21 C25 C24 -176.8(8) . . . . ?
Ir1 C21 C25 C24 60.0(6) . . . . ?
C22 C21 C25 C30 176.4(8) . . . . ?
C26 C21 C25 C30 2.6(13) . . . . ?
Ir1 C21 C25 C30 -120.7(8) . . . . ?
C22 C21 C25 Ir1 -62.9(5) . . . . ?
C26 C21 C25 Ir1 123.3(8) . . . . ?
C36 C31 C32 C33 176.9(17) . . . . ?
C35 C31 C32 C33 1.8(17) . . . . ?
Ir2A C31 C32 C33 -59.6(10) . . . . ?
C36 C31 C32 C37 -2(3) . . . . ?
C35 C31 C32 C37 -177.4(14) . . . . ?
Ir2A C31 C32 C37 121.2(15) . . . . ?
C36 C31 C32 Ir2A -123.5(19) . . . . ?
C35 C31 C32 Ir2A 61.4(11) . . . . ?
C31 C32 C33 C34 0.4(18) . . . . ?
C37 C32 C33 C34 179.6(16) . . . . ?
Ir2A C32 C33 C34 -59.6(12) . . . . ?
C31 C32 C33 C38 179.8(14) . . . . ?
C37 C32 C33 C38 -1(2) . . . . ?
Ir2A C32 C33 C38 119.8(14) . . . . ?
C31 C32 C33 Ir2A 60.0(11) . . . . ?
C37 C32 C33 Ir2A -120.8(16) . . . . ?
C32 C33 C34 C35 -2.4(19) . . . . ?
C38 C33 C34 C35 178.2(15) . . . . ?
Ir2A C33 C34 C35 -62.9(12) . . . . ?
C32 C33 C34 C39 -174.7(16) . . . . ?
C38 C33 C34 C39 6(3) . . . . ?
Ir2A C33 C34 C39 124.8(18) . . . . ?
C32 C33 C34 Ir2A 60.4(11) . . . . ?
C38 C33 C34 Ir2A -118.9(16) . . . . ?
C33 C34 C35 C40 -172.4(15) . . . . ?
C39 C34 C35 C40 -1(3) . . . . ?
Ir2A C34 C35 C40 123.9(16) . . . . ?
C33 C34 C35 C31 3.4(19) . . . . ?
C39 C34 C35 C31 175.2(16) . . . . ?
Ir2A C34 C35 C31 -60.3(11) . . . . ?
C33 C34 C35 Ir2A 63.7(12) . . . . ?
C39 C34 C35 Ir2A -124.5(19) . . . . ?
C32 C31 C35 C34 -3.3(18) . . . . ?
C36 C31 C35 C34 -178.9(16) . . . . ?
Ir2A C31 C35 C34 60.5(12) . . . . ?
C32 C31 C35 C40 172.7(14) . . . . ?
C36 C31 C35 C40 -3(2) . . . . ?
Ir2A C31 C35 C40 -123.6(15) . . . . ?
C32 C31 C35 Ir2A -63.8(11) . . . . ?
C36 C31 C35 Ir2A 120.7(16) . . . . ?
C45 C41 C42 C47 -175(3) . . . . ?
C46 C41 C42 C47 7(5) . . . . ?
Ir2B C41 C42 C47 127(3) . . . . ?
C45 C41 C42 C43 -4(3) . . . . ?
C46 C41 C42 C43 179(2) . . . . ?
Ir2B C41 C42 C43 -61.2(18) . . . . ?
C45 C41 C42 Ir2B 57.5(19) . . . . ?
C46 C41 C42 Ir2B -120(3) . . . . ?
C41 C42 C43 C44 3(3) . . . . ?
C47 C42 C43 C44 174(3) . . . . ?
Ir2B C42 C43 C44 -59(2) . . . . ?
C41 C42 C43 C48 -179(3) . . . . ?
C47 C42 C43 C48 -8(5) . . . . ?
Ir2B C42 C43 C48 119(3) . . . . ?
C41 C42 C43 Ir2B 61.9(18) . . . . ?
C47 C42 C43 Ir2B -127(3) . . . . ?
C42 C43 C44 C45 -1(3) . . . . ?
C48 C43 C44 C45 -179(3) . . . . ?
Ir2B C43 C44 C45 -60.7(17) . . . . ?
C42 C43 C44 C49 -169(2) . . . . ?
C48 C43 C44 C49 13(4) . . . . ?
Ir2B C43 C44 C49 132(2) . . . . ?
C42 C43 C44 Ir2B 60(2) . . . . ?
C48 C43 C44 Ir2B -119(3) . . . . ?
C43 C44 C45 C41 -2(3) . . . . ?
C49 C44 C45 C41 166(2) . . . . ?
Ir2B C44 C45 C41 -63.5(18) . . . . ?
C43 C44 C45 C50 -180(2) . . . . ?
C49 C44 C45 C50 -12(3) . . . . ?
Ir2B C44 C45 C50 118(2) . . . . ?
C43 C44 C45 Ir2B 62.0(18) . . . . ?
C49 C44 C45 Ir2B -130(2) . . . . ?
C42 C41 C45 C44 3(3) . . . . ?
C46 C41 C45 C44 -179(2) . . . . ?
Ir2B C41 C45 C44 63.1(17) . . . . ?
C42 C41 C45 C50 -179(2) . . . . ?
C46 C41 C45 C50 -1(4) . . . . ?
Ir2B C41 C45 C50 -119(2) . . . . ?
C42 C41 C45 Ir2B -60(2) . . . . ?
C46 C41 C45 Ir2B 118(2) . . . . ?

_refine_diff_density_max         2.166
_refine_diff_density_min         -1.748
_refine_diff_density_rms         0.228


_vrf_PLAT213_TG35                
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PROBLEM: Atom C38             has ADP max/min Ratio .....        6.6 oblate
RESPONSE: The moiety was disordered and modeled as two position. 
          The ADP was constrained.
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