# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2247086'
loop_
_audit_author_name
_audit_author_address
'Jie Yan'
;City University of Hong Kong
China
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C89.50 H83.50 Cl7.50 Ir N12'
_chemical_formula_weight         1785.25

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'
Ir Ir -1.4442 7.9887 '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'

_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                   13.1560(4)
_cell_length_b                   14.9079(4)
_cell_length_c                   21.6764(6)
_cell_angle_alpha                85.2330(10)
_cell_angle_beta                 79.7250(10)
_cell_angle_gamma                86.0750(10)
_cell_volume                     4162.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9662
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             1818
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.898
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5270
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63843
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.146
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17008
_reflns_number_gt                15059
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0540P)²+6.7768P] 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         17008
_refine_ls_number_parameters     1093
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.0991
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.041
_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
C88_1 C 0.8054(8) 0.0315(5) 0.3885(6) 0.101(4) Uani 0.5 1 d D U P . .
H88_1 H 0.766670 0.034043 0.353180 0.121 Uiso 0.5 1 calc R U P . .
Cl1_1 Cl 0.8758(4) -0.0637(3) 0.3898(3) 0.1148(16) Uani 0.5 1 d D U P . .
Cl2_1 Cl 0.8772(7) 0.1178(4) 0.3800(3) 0.196(4) Uani 0.5 1 d D U P . .
Cl3_1 Cl 0.7262(6) 0.0545(7) 0.4519(3) 0.228(5) Uani 0.5 1 d D U P . .
Ir1 Ir 0.69164(2) 0.31223(2) 0.22953(2) 0.01945(5) Uani 1 1 d . . . . .
N1 N 0.4465(2) 0.2922(2) 0.24699(15) 0.0243(7) Uani 1 1 d . . . . .
N2 N 0.2811(3) 0.2199(2) 0.2669(2) 0.0370(9) Uani 1 1 d . . . . .
N3 N 0.4134(3) 0.0587(2) 0.26965(18) 0.0332(8) Uani 1 1 d . . . . .
N4 N 0.5469(2) 0.1685(2) 0.24802(16) 0.0268(7) Uani 1 1 d . . . . .
N5 N 0.6486(2) 0.2942(2) 0.37949(15) 0.0253(7) Uani 1 1 d . . . . .
N6 N 0.6791(3) 0.2933(3) 0.48728(16) 0.0342(8) Uani 1 1 d . . . . .
N7 N 0.8826(3) 0.3388(2) 0.42460(16) 0.0316(8) Uani 1 1 d . . . . .
N8 N 0.8046(2) 0.3258(2) 0.33173(14) 0.0250(7) Uani 1 1 d . . . . .
N9 N 0.6217(3) 0.5223(2) 0.24101(15) 0.0257(7) Uani 1 1 d . . . . .
N10 N 0.5714(3) 0.6770(2) 0.20810(18) 0.0406(9) Uani 1 1 d . . . . .
N11 N 0.6468(3) 0.6159(2) 0.08491(16) 0.0292(7) Uani 1 1 d . . . . .
N12 N 0.6772(2) 0.4749(2) 0.14738(15) 0.0231(7) Uani 1 1 d . . . . .
C1 C 0.4431(3) 0.4261(3) 0.1762(2) 0.0366(10) Uani 1 1 d . . . . .
H1 H 0.494747 0.398363 0.147053 0.044 Uiso 1 1 calc R U . . .
C2 C 0.4017(4) 0.5116(3) 0.1617(3) 0.0527(14) Uani 1 1 d . . . . .
H2 H 0.425995 0.542412 0.122841 0.063 Uiso 1 1 calc R U . . .
C3 C 0.3251(4) 0.5516(3) 0.2041(3) 0.0557(15) Uani 1 1 d . . . . .
H3 H 0.297863 0.609908 0.194105 0.067 Uiso 1 1 calc R U . . .
C4 C 0.2881(4) 0.5069(3) 0.2608(3) 0.0525(14) Uani 1 1 d . . . . .
H4 H 0.234731 0.534121 0.289169 0.063 Uiso 1 1 calc R U . . .
C5 C 0.3294(4) 0.4219(3) 0.2763(2) 0.0378(10) Uani 1 1 d . . . . .
H5 H 0.304762 0.391150 0.315187 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4082(3) 0.3824(2) 0.2333(2) 0.0271(8) Uani 1 1 d . . . . .
C7 C 0.3823(3) 0.2191(3) 0.2585(2) 0.0295(9) Uani 1 1 d . . . . .
C8 C 0.2456(4) 0.1362(3) 0.2769(2) 0.0411(11) Uani 1 1 d . . . . .
H8 H 0.173660 0.130730 0.282735 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3087(3) 0.0571(3) 0.2792(2) 0.0359(10) Uani 1 1 d . . . . .
C10 C 0.4475(3) 0.1412(3) 0.2586(2) 0.0290(9) Uani 1 1 d . . . . .
C11 C 0.5486(3) 0.2621(2) 0.24162(17) 0.0231(8) Uani 1 1 d . . . . .
C12 C 0.6444(3) 0.1187(3) 0.24216(19) 0.0270(8) Uani 1 1 d . . . . .
C13 C 0.6527(4) 0.0253(3) 0.2440(2) 0.0396(11) Uani 1 1 d . . . . .
H13 H 0.593503 -0.008544 0.252262 0.048 Uiso 1 1 calc R U . . .
C14 C 0.7511(4) -0.0166(3) 0.2334(3) 0.0469(13) Uani 1 1 d . . . . .
H14 H 0.758642 -0.079860 0.234959 0.056 Uiso 1 1 calc R U . . .
C15 C 0.8390(4) 0.0336(3) 0.2205(2) 0.0395(11) Uani 1 1 d . . . . .
C16 C 0.8256(3) 0.1277(3) 0.2212(2) 0.0316(9) Uani 1 1 d . . . . .
H16 H 0.884693 0.161633 0.214161 0.038 Uiso 1 1 calc R U . . .
C17 C 0.7284(3) 0.1733(2) 0.23168(18) 0.0246(8) Uani 1 1 d . . . . .
C18 C 0.2642(3) -0.0338(3) 0.2911(2) 0.0372(10) Uani 1 1 d . . . . .
C19 C 0.1998(4) -0.0565(3) 0.3476(3) 0.0487(13) Uani 1 1 d . . . . .
C20 C 0.1597(5) -0.1421(4) 0.3565(3) 0.0604(16) Uani 1 1 d . . . . .
H20 H 0.116140 -0.158436 0.394483 0.072 Uiso 1 1 calc R U . . .
C21 C 0.1824(5) -0.2030(4) 0.3110(3) 0.0645(17) Uani 1 1 d . . . . .
H21 H 0.154165 -0.260001 0.317584 0.077 Uiso 1 1 calc R U . . .
C22 C 0.2465(5) -0.1794(3) 0.2559(3) 0.0561(15) Uani 1 1 d . . . . .
H22 H 0.262569 -0.221250 0.225013 0.067 Uiso 1 1 calc R U . . .
C23 C 0.2888(4) -0.0950(3) 0.2444(3) 0.0429(11) Uani 1 1 d . . . . .
C24 C 0.1717(6) 0.0066(5) 0.4002(3) 0.0742(19) Uani 1 1 d . . . . .
H24A H 0.234423 0.025345 0.411949 0.111 Uiso 1 1 calc R U . . .
H24B H 0.130625 -0.024355 0.436335 0.111 Uiso 1 1 calc R U . . .
H24C H 0.132145 0.059203 0.386075 0.111 Uiso 1 1 calc R U . . .
C25 C 0.3556(5) -0.0712(4) 0.1824(3) 0.0618(15) Uani 1 1 d . . . . .
H25A H 0.325012 -0.018340 0.161957 0.093 Uiso 1 1 calc R U . . .
H25B H 0.360899 -0.121316 0.155893 0.093 Uiso 1 1 calc R U . . .
H25C H 0.423986 -0.058657 0.189063 0.093 Uiso 1 1 calc R U . . .
C26 C 0.9514(8) -0.0080(7) 0.1977(4) 0.045(2) Uani 0.7 1 d D U P A 1
C27 C 0.9548(9) -0.1106(6) 0.2054(5) 0.057(2) Uani 0.7 1 d D U P A 1
H27A H 0.917415 -0.133117 0.175642 0.086 Uiso 0.7 1 calc R U P A 1
H27B H 0.922883 -0.129892 0.247829 0.086 Uiso 0.7 1 calc R U P A 1
H27C H 1.026129 -0.134046 0.197528 0.086 Uiso 0.7 1 calc R U P A 1
C28 C 0.9833(10) 0.0187(8) 0.1258(4) 0.062(3) Uani 0.7 1 d D U P A 1
H28A H 1.053218 -0.004989 0.111273 0.093 Uiso 0.7 1 calc R U P A 1
H28B H 0.980198 0.083864 0.118615 0.093 Uiso 0.7 1 calc R U P A 1
H28C H 0.936191 -0.006217 0.102835 0.093 Uiso 0.7 1 calc R U P A 1
C29 C 1.0297(8) 0.0319(7) 0.2299(5) 0.056(2) Uani 0.7 1 d D U P A 1
H29A H 1.011756 0.019101 0.274964 0.084 Uiso 0.7 1 calc R U P A 1
H29B H 1.029041 0.096591 0.220158 0.084 Uiso 0.7 1 calc R U P A 1
H29C H 1.098156 0.005352 0.214995 0.084 Uiso 0.7 1 calc R U P A 1
C26A C 0.940(2) -0.0150(18) 0.2191(12) 0.053(4) Uani 0.3 1 d D U P A 2
C27A C 0.943(2) -0.1147(16) 0.2382(14) 0.067(5) Uani 0.3 1 d D U P A 2
H27D H 1.013362 -0.139786 0.227217 0.101 Uiso 0.3 1 calc R U P A 2
H27E H 0.897876 -0.144341 0.216524 0.101 Uiso 0.3 1 calc R U P A 2
H27F H 0.920261 -0.124000 0.283270 0.101 Uiso 0.3 1 calc R U P A 2
C28A C 1.010(2) 0.019(2) 0.2600(12) 0.066(5) Uani 0.3 1 d D U P A 2
H28D H 0.984242 0.001109 0.303767 0.099 Uiso 0.3 1 calc R U P A 2
H28E H 1.010221 0.084064 0.254139 0.099 Uiso 0.3 1 calc R U P A 2
H28F H 1.079468 -0.007023 0.247993 0.099 Uiso 0.3 1 calc R U P A 2
C29A C 0.994(2) 0.004(2) 0.1510(12) 0.070(5) Uani 0.3 1 d D U P A 2
H29D H 1.065189 -0.020433 0.146467 0.106 Uiso 0.3 1 calc R U P A 2
H29E H 0.993651 0.068653 0.140627 0.106 Uiso 0.3 1 calc R U P A 2
H29F H 0.958456 -0.023940 0.122803 0.106 Uiso 0.3 1 calc R U P A 2
C30 C 0.5211(4) 0.1804(3) 0.3938(2) 0.0466(12) Uani 1 1 d . . . . .
H30 H 0.574508 0.137002 0.381344 0.056 Uiso 1 1 calc R U . . .
C31 C 0.4204(5) 0.1550(4) 0.4121(3) 0.0617(16) Uani 1 1 d . . . . .
H31 H 0.405270 0.094328 0.411995 0.074 Uiso 1 1 calc R U . . .
C32 C 0.3425(4) 0.2182(5) 0.4303(3) 0.0614(16) Uani 1 1 d . . . . .
H32 H 0.274112 0.200898 0.442982 0.074 Uiso 1 1 calc R U . . .
C33 C 0.3647(4) 0.3068(5) 0.4301(3) 0.0570(15) Uani 1 1 d . . . . .
H33 H 0.311317 0.350173 0.442537 0.068 Uiso 1 1 calc R U . . .
C34 C 0.4655(4) 0.3327(3) 0.4114(2) 0.0412(11) Uani 1 1 d . . . . .
H34 H 0.480648 0.393543 0.410831 0.049 Uiso 1 1 calc R U . . .
C35 C 0.5427(3) 0.2687(3) 0.39397(18) 0.0287(8) Uani 1 1 d . . . . .
C36 C 0.7073(3) 0.3029(3) 0.42575(18) 0.0276(8) Uani 1 1 d . . . . .
C37 C 0.7577(3) 0.3070(3) 0.5176(2) 0.0370(10) Uani 1 1 d . . . . .
H37 H 0.744853 0.300179 0.561758 0.044 Uiso 1 1 calc R U . . .
C38 C 0.8558(3) 0.3306(3) 0.48810(19) 0.0339(9) Uani 1 1 d . . . . .
C39 C 0.8063(3) 0.3236(3) 0.39520(18) 0.0280(8) Uani 1 1 d . . . . .
C40 C 0.7071(3) 0.3099(2) 0.32121(17) 0.0234(8) Uani 1 1 d . . . . .
C41 C 0.8845(3) 0.3387(3) 0.27804(17) 0.0255(8) Uani 1 1 d . . . . .
C42 C 0.9868(3) 0.3455(3) 0.2830(2) 0.0354(10) Uani 1 1 d . . . . .
H42 H 1.006412 0.347239 0.322486 0.043 Uiso 1 1 calc R U . . .
C43 C 1.0601(3) 0.3497(3) 0.2283(2) 0.0372(10) Uani 1 1 d . . . . .
H43 H 1.130112 0.354365 0.230729 0.045 Uiso 1 1 calc R U . . .
C44 C 1.0308(3) 0.3472(3) 0.16965(19) 0.0302(9) Uani 1 1 d . . . . .
C45 C 0.9259(3) 0.3423(3) 0.16702(18) 0.0277(8) Uani 1 1 d . . . . .
H45 H 0.905939 0.342779 0.127455 0.033 Uiso 1 1 calc R U . . .
C46 C 0.8491(3) 0.3367(2) 0.22104(18) 0.0234(8) Uani 1 1 d . . . . .
C47 C 0.9375(3) 0.3440(3) 0.52570(19) 0.0366(10) Uani 1 1 d . . . . .
C48 C 0.9285(4) 0.4175(4) 0.5631(2) 0.0464(12) Uani 1 1 d . . . . .
C49 C 1.0025(5) 0.4252(4) 0.6002(3) 0.0613(16) Uani 1 1 d . . . . .
H49 H 0.996670 0.473884 0.625777 0.074 Uiso 1 1 calc R U . . .
C50 C 1.0840(5) 0.3628(5) 0.6003(3) 0.0708(19) Uani 1 1 d . . . . .
H50 H 1.132880 0.368247 0.626283 0.085 Uiso 1 1 calc R U . . .
C51 C 1.0942(4) 0.2921(5) 0.5622(3) 0.0596(15) Uani 1 1 d . . . . .
H51 H 1.151150 0.250352 0.561911 0.072 Uiso 1 1 calc R U . . .
C52 C 1.0220(4) 0.2813(4) 0.5243(2) 0.0455(12) Uani 1 1 d . . . . .
C53 C 0.8427(5) 0.4897(4) 0.5615(3) 0.0623(16) Uani 1 1 d . . . . .
H53A H 0.840063 0.510775 0.518178 0.093 Uiso 1 1 calc R U . . .
H53B H 0.855697 0.539706 0.584397 0.093 Uiso 1 1 calc R U . . .
H53C H 0.777212 0.465143 0.580737 0.093 Uiso 1 1 calc R U . . .
C54 C 1.0344(4) 0.2034(4) 0.4836(3) 0.0604(15) Uani 1 1 d . . . . .
H54A H 1.057938 0.224474 0.440218 0.091 Uiso 1 1 calc R U . . .
H54B H 0.968491 0.176199 0.487280 0.091 Uiso 1 1 calc R U . . .
H54C H 1.084864 0.158960 0.497121 0.091 Uiso 1 1 calc R U . . .
C55 C 1.1135(4) 0.3420(3) 0.1098(2) 0.0440(10) Uani 0.5 1 d D U P B 1
C56 C 1.2153(11) 0.3794(11) 0.1147(10) 0.051(3) Uani 0.5 1 d D U P B 1
H56A H 1.247837 0.341776 0.145234 0.077 Uiso 0.5 1 calc R U P B 1
H56B H 1.203177 0.440278 0.128070 0.077 Uiso 0.5 1 calc R U P B 1
H56C H 1.260258 0.380062 0.074062 0.077 Uiso 0.5 1 calc R U P B 1
C57 C 1.1264(13) 0.2427(9) 0.0937(8) 0.071(4) Uani 0.5 1 d D U P B 1
H57A H 1.180162 0.236336 0.057130 0.107 Uiso 0.5 1 calc R U P B 1
H57B H 1.061687 0.224033 0.084718 0.107 Uiso 0.5 1 calc R U P B 1
H57C H 1.145491 0.205276 0.129066 0.107 Uiso 0.5 1 calc R U P B 1
C58 C 1.0731(15) 0.3982(10) 0.0536(7) 0.058(3) Uani 0.5 1 d D U P B 1
H58A H 1.058827 0.460467 0.063692 0.087 Uiso 0.5 1 calc R U P B 1
H58B H 1.010145 0.373515 0.046476 0.087 Uiso 0.5 1 calc R U P B 1
H58C H 1.125270 0.395163 0.015999 0.087 Uiso 0.5 1 calc R U P B 1
C55A C 1.1135(4) 0.3420(3) 0.1098(2) 0.0440(10) Uani 0.5 1 d D U P B 2
C56A C 1.1964(12) 0.4117(10) 0.1108(10) 0.049(3) Uani 0.5 1 d D U P B 2
H56D H 1.227419 0.398851 0.148132 0.074 Uiso 0.5 1 calc R U P B 2
H56E H 1.163763 0.472068 0.111022 0.074 Uiso 0.5 1 calc R U P B 2
H56F H 1.249591 0.407585 0.073678 0.074 Uiso 0.5 1 calc R U P B 2
C57A C 1.1699(11) 0.2470(9) 0.1118(7) 0.060(3) Uani 0.5 1 d D U P B 2
H57D H 1.221487 0.241707 0.074131 0.091 Uiso 0.5 1 calc R U P B 2
H57E H 1.119995 0.201263 0.114156 0.091 Uiso 0.5 1 calc R U P B 2
H57F H 1.203313 0.238619 0.148491 0.091 Uiso 0.5 1 calc R U P B 2
C58A C 1.0726(14) 0.3586(10) 0.0492(7) 0.053(3) Uani 0.5 1 d D U P B 2
H58D H 1.032775 0.415770 0.049106 0.080 Uiso 0.5 1 calc R U P B 2
H58E H 1.028608 0.310487 0.045210 0.080 Uiso 0.5 1 calc R U P B 2
H58F H 1.129970 0.360101 0.014245 0.080 Uiso 0.5 1 calc R U P B 2
C59 C 0.6828(4) 0.5158(3) 0.3405(2) 0.0365(10) Uani 1 1 d . . . . .
H59 H 0.748702 0.495814 0.320231 0.044 Uiso 1 1 calc R U . . .
C60 C 0.6650(5) 0.5300(4) 0.4041(2) 0.0546(15) Uani 1 1 d . . . . .
H60 H 0.718540 0.517958 0.427634 0.066 Uiso 1 1 calc R U . . .
C61 C 0.5686(6) 0.5619(4) 0.4327(3) 0.0670(19) Uani 1 1 d . . . . .
H61 H 0.557192 0.572399 0.475575 0.080 Uiso 1 1 calc R U . . .
C62 C 0.4894(5) 0.5784(4) 0.3993(3) 0.0583(16) Uani 1 1 d . . . . .
H62 H 0.423959 0.599922 0.419299 0.070 Uiso 1 1 calc R U . . .
C63 C 0.5057(4) 0.5635(3) 0.3359(2) 0.0423(11) Uani 1 1 d . . . . .
H63 H 0.451714 0.574850 0.312655 0.051 Uiso 1 1 calc R U . . .
C64 C 0.6021(3) 0.5317(3) 0.30739(18) 0.0285(8) Uani 1 1 d . . . . .
C65 C 0.6109(3) 0.5948(3) 0.19744(19) 0.0278(8) Uani 1 1 d . . . . .
C66 C 0.5695(4) 0.7287(3) 0.1538(2) 0.0466(12) Uani 1 1 d . . . . .
H66 H 0.541758 0.788264 0.156861 0.056 Uiso 1 1 calc R U . . .
C67 C 0.6051(4) 0.7006(3) 0.0944(2) 0.0357(10) Uani 1 1 d . . . . .
C68 C 0.6467(3) 0.5650(2) 0.13792(19) 0.0260(8) Uani 1 1 d . . . . .
C69 C 0.6602(3) 0.4469(2) 0.20993(17) 0.0222(7) Uani 1 1 d . . . . .
C70 C 0.7103(3) 0.4088(2) 0.10300(18) 0.0238(8) Uani 1 1 d . . . . .
C71 C 0.7419(3) 0.4306(3) 0.03980(19) 0.0315(9) Uani 1 1 d . . . . .
H71 H 0.740853 0.491007 0.023442 0.038 Uiso 1 1 calc R U . . .
C72 C 0.7752(4) 0.3615(3) 0.0011(2) 0.0358(10) Uani 1 1 d . . . . .
H72 H 0.798019 0.375284 -0.042089 0.043 Uiso 1 1 calc R U . . .
C73 C 0.7757(3) 0.2719(3) 0.02487(19) 0.0308(9) Uani 1 1 d . . . . .
C74 C 0.7443(3) 0.2532(3) 0.08977(18) 0.0268(8) Uani 1 1 d . . . . .
H74 H 0.744463 0.192804 0.106067 0.032 Uiso 1 1 calc R U . . .
C75 C 0.7127(3) 0.3208(2) 0.13116(17) 0.0208(7) Uani 1 1 d . . . . .
C76 C 0.5954(4) 0.7626(3) 0.0372(2) 0.0413(11) Uani 1 1 d . . . . .
C77 C 0.5392(4) 0.7368(3) -0.0073(2) 0.0438(11) Uani 1 1 d . . . . .
C78 C 0.5234(5) 0.7984(4) -0.0567(3) 0.0627(16) Uani 1 1 d . . . . .
H78 H 0.485885 0.782282 -0.086758 0.075 Uiso 1 1 calc R U . . .
C79 C 0.5616(6) 0.8822(5) -0.0621(4) 0.083(2) Uani 1 1 d . . . . .
H79 H 0.547575 0.924046 -0.094852 0.100 Uiso 1 1 calc R U . . .
C80 C 0.6196(7) 0.9055(4) -0.0208(4) 0.084(2) Uani 1 1 d . . . . .
H80 H 0.647511 0.962621 -0.026340 0.100 Uiso 1 1 calc R U . . .
C81 C 0.6389(6) 0.8465(4) 0.0299(3) 0.0641(17) Uani 1 1 d . . . . .
C82 C 0.4923(4) 0.6479(4) -0.0023(3) 0.0543(14) Uani 1 1 d . . . . .
H82A H 0.546711 0.600338 -0.006913 0.082 Uiso 1 1 calc R U . . .
H82B H 0.451223 0.646404 -0.035101 0.082 Uiso 1 1 calc R U . . .
H82C H 0.448439 0.638889 0.038498 0.082 Uiso 1 1 calc R U . . .
C83 C 0.7076(8) 0.8733(5) 0.0730(4) 0.102(3) Uani 1 1 d . . . . .
H83A H 0.666695 0.907589 0.105718 0.152 Uiso 1 1 calc R U . . .
H83B H 0.761249 0.909982 0.049099 0.152 Uiso 1 1 calc R U . . .
H83C H 0.739069 0.819620 0.091869 0.152 Uiso 1 1 calc R U . . .
C84 C 0.8147(4) 0.1962(3) -0.0186(2) 0.0424(11) Uani 1 1 d . . . . .
C85 C 0.7790(8) 0.1062(4) 0.0093(4) 0.109(4) Uani 1 1 d . . . . .
H85A H 0.797681 0.094796 0.050722 0.164 Uiso 1 1 calc R U . . .
H85B H 0.811823 0.059731 -0.017459 0.164 Uiso 1 1 calc R U . . .
H85C H 0.704525 0.105824 0.012912 0.164 Uiso 1 1 calc R U . . .
C86 C 0.7764(8) 0.2133(5) -0.0801(3) 0.099(3) Uani 1 1 d . . . . .
H86A H 0.701420 0.214965 -0.072483 0.148 Uiso 1 1 calc R U . . .
H86B H 0.803436 0.165335 -0.107111 0.148 Uiso 1 1 calc R U . . .
H86C H 0.799753 0.270535 -0.100315 0.148 Uiso 1 1 calc R U . . .
C87 C 0.9324(5) 0.1931(6) -0.0320(4) 0.098(3) Uani 1 1 d . . . . .
H87A H 0.955502 0.252028 -0.048898 0.147 Uiso 1 1 calc R U . . .
H87B H 0.958030 0.149005 -0.062355 0.147 Uiso 1 1 calc R U . . .
H87C H 0.958676 0.176359 0.006634 0.147 Uiso 1 1 calc R U . . .
C89 C 0.9352(6) 0.5827(5) 0.1912(3) 0.0723(18) Uani 1 1 d . . . . .
H89 H 0.923699 0.519551 0.207537 0.087 Uiso 1 1 calc R U . . .
Cl4 Cl 1.05327(18) 0.6121(2) 0.20567(15) 0.1298(10) Uani 1 1 d . . . . .
Cl5 Cl 0.9239(2) 0.59425(19) 0.11324(11) 0.1170(8) Uani 1 1 d . . . . .
Cl6 Cl 0.83747(17) 0.65463(16) 0.23171(12) 0.1014(7) Uani 1 1 d . . . . .
C90 C 0.5179(8) -0.1809(5) 0.4078(4) 0.108(3) Uani 1 1 d . . . . .
H90 H 0.493790 -0.225735 0.442699 0.129 Uiso 1 1 calc R U . . .
Cl7 Cl 0.5171(6) -0.0789(3) 0.4344(2) 0.276(3) Uani 1 1 d . . . . .
Cl8 Cl 0.6514(2) -0.2121(2) 0.3697(2) 0.1772(17) Uani 1 1 d . . . . .
Cl9 Cl 0.4473(2) -0.1818(2) 0.35040(17) 0.1543(13) Uani 1 1 d . . . . .


_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
C88_1 Cl3_1 1.615(8) . ?
C88_1 Cl2_1 1.627(9) . ?
C88_1 Cl1_1 1.642(8) . ?
C88_1 H88_1 0.9900 . ?
Ir1 C40 2.031(4) . ?
Ir1 C11 2.038(4) . ?
Ir1 C69 2.048(4) . ?
Ir1 C17 2.093(4) . ?
Ir1 C75 2.095(4) . ?
Ir1 C46 2.102(4) . ?
N1 C11 1.374(5) . ?
N1 C7 1.404(5) . ?
N1 C6 1.429(5) . ?
N2 C7 1.310(5) . ?
N2 C8 1.350(6) . ?
N3 C10 1.327(5) . ?
N3 C9 1.358(6) . ?
N4 C10 1.371(5) . ?
N4 C11 1.391(5) . ?
N4 C12 1.428(5) . ?
N5 C40 1.368(5) . ?
N5 C36 1.390(5) . ?
N5 C35 1.443(5) . ?
N6 C36 1.318(5) . ?
N6 C37 1.355(6) . ?
N7 C39 1.323(5) . ?
N7 C38 1.356(5) . ?
N8 C39 1.378(5) . ?
N8 C40 1.382(5) . ?
N8 C41 1.432(5) . ?
N9 C69 1.378(5) . ?
N9 C65 1.391(5) . ?
N9 C64 1.433(5) . ?
N10 C65 1.321(5) . ?
N10 C66 1.355(6) . ?
N11 C68 1.323(5) . ?
N11 C67 1.358(5) . ?
N12 C69 1.369(5) . ?
N12 C68 1.384(5) . ?
N12 C70 1.428(5) . ?
C1 C6 1.368(6) . ?
C1 C2 1.386(7) . ?
C1 H1 0.9400 . ?
C2 C3 1.375(8) . ?
C2 H2 0.9400 . ?
C3 C4 1.375(8) . ?
C3 H3 0.9400 . ?
C4 C5 1.383(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.398(6) . ?
C5 H5 0.9400 . ?
C7 C10 1.395(5) . ?
C8 C9 1.398(6) . ?
C8 H8 0.9400 . ?
C9 C18 1.497(6) . ?
C12 C13 1.387(6) . ?
C12 C17 1.392(6) . ?
C13 C14 1.388(6) . ?
C13 H13 0.9400 . ?
C14 C15 1.394(7) . ?
C14 H14 0.9400 . ?
C15 C16 1.402(6) . ?
C15 C26A 1.46(3) . ?
C15 C26 1.575(11) . ?
C16 C17 1.396(5) . ?
C16 H16 0.9400 . ?
C18 C19 1.389(7) . ?
C18 C23 1.400(7) . ?
C19 C20 1.400(7) . ?
C19 C24 1.519(8) . ?
C20 C21 1.376(9) . ?
C20 H20 0.9400 . ?
C21 C22 1.367(9) . ?
C21 H21 0.9400 . ?
C22 C23 1.397(7) . ?
C22 H22 0.9400 . ?
C23 C25 1.499(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C29 1.520(11) . ?
C26 C27 1.524(10) . ?
C26 C28 1.565(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C26A C27A 1.509(18) . ?
C26A C28A 1.524(18) . ?
C26A C29A 1.536(18) . ?
C27A H27D 0.9700 . ?
C27A H27E 0.9700 . ?
C27A H27F 0.9700 . ?
C28A H28D 0.9700 . ?
C28A H28E 0.9700 . ?
C28A H28F 0.9700 . ?
C29A H29D 0.9700 . ?
C29A H29E 0.9700 . ?
C29A H29F 0.9700 . ?
C30 C35 1.366(6) . ?
C30 C31 1.383(7) . ?
C30 H30 0.9400 . ?
C31 C32 1.371(9) . ?
C31 H31 0.9400 . ?
C32 C33 1.371(9) . ?
C32 H32 0.9400 . ?
C33 C34 1.387(7) . ?
C33 H33 0.9400 . ?
C34 C35 1.370(6) . ?
C34 H34 0.9400 . ?
C36 C39 1.393(6) . ?
C37 C38 1.388(6) . ?
C37 H37 0.9400 . ?
C38 C47 1.493(6) . ?
C41 C42 1.380(6) . ?
C41 C46 1.399(5) . ?
C42 C43 1.388(6) . ?
C42 H42 0.9400 . ?
C43 C44 1.396(6) . ?
C43 H43 0.9400 . ?
C44 C45 1.399(6) . ?
C44 C55A 1.540(6) . ?
C44 C55 1.540(6) . ?
C45 C46 1.404(5) . ?
C45 H45 0.9400 . ?
C47 C52 1.401(7) . ?
C47 C48 1.402(7) . ?
C48 C49 1.385(7) . ?
C48 C53 1.509(8) . ?
C49 C50 1.371(9) . ?
C49 H49 0.9400 . ?
C50 C51 1.376(9) . ?
C50 H50 0.9400 . ?
C51 C52 1.388(7) . ?
C51 H51 0.9400 . ?
C52 C54 1.499(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 C56 1.510(13) . ?
C55 C57 1.540(13) . ?
C55 C58 1.572(13) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C55A C58A 1.502(13) . ?
C55A C57A 1.554(12) . ?
C55A C56A 1.562(13) . ?
C56A H56D 0.9700 . ?
C56A H56E 0.9700 . ?
C56A H56F 0.9700 . ?
C57A H57D 0.9700 . ?
C57A H57E 0.9700 . ?
C57A H57F 0.9700 . ?
C58A H58D 0.9700 . ?
C58A H58E 0.9700 . ?
C58A H58F 0.9700 . ?
C59 C64 1.381(6) . ?
C59 C60 1.389(7) . ?
C59 H59 0.9400 . ?
C60 C61 1.380(9) . ?
C60 H60 0.9400 . ?
C61 C62 1.370(10) . ?
C61 H61 0.9400 . ?
C62 C63 1.386(7) . ?
C62 H62 0.9400 . ?
C63 C64 1.379(6) . ?
C63 H63 0.9400 . ?
C65 C68 1.390(6) . ?
C66 C67 1.378(7) . ?
C66 H66 0.9400 . ?
C67 C76 1.502(6) . ?
C70 C71 1.377(5) . ?
C70 C75 1.400(5) . ?
C71 C72 1.382(6) . ?
C71 H71 0.9400 . ?
C72 C73 1.392(6) . ?
C72 H72 0.9400 . ?
C73 C74 1.404(6) . ?
C73 C84 1.532(6) . ?
C74 C75 1.397(5) . ?
C74 H74 0.9400 . ?
C76 C81 1.397(7) . ?
C76 C77 1.407(7) . ?
C77 C78 1.386(7) . ?
C77 C82 1.488(7) . ?
C78 C79 1.367(9) . ?
C78 H78 0.9400 . ?
C79 C80 1.356(10) . ?
C79 H79 0.9400 . ?
C80 C81 1.397(8) . ?
C80 H80 0.9400 . ?
C81 C83 1.504(10) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C84 C85 1.495(8) . ?
C84 C86 1.503(8) . ?
C84 C87 1.522(8) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 H85C 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C89 Cl5 1.716(7) . ?
C89 Cl4 1.730(7) . ?
C89 Cl6 1.771(8) . ?
C89 H89 0.9900 . ?
C90 Cl7 1.670(9) . ?
C90 Cl9 1.681(9) . ?
C90 Cl8 1.849(11) . ?
C90 H90 0.9900 . ?

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
Cl3_1 C88_1 Cl2_1 100.1(7) . . ?
Cl3_1 C88_1 Cl1_1 117.7(7) . . ?
Cl2_1 C88_1 Cl1_1 111.2(7) . . ?
Cl3_1 C88_1 H88_1 109.1 . . ?
Cl2_1 C88_1 H88_1 109.1 . . ?
Cl1_1 C88_1 H88_1 109.1 . . ?
C40 Ir1 C11 98.67(15) . . ?
C40 Ir1 C69 101.05(14) . . ?
C11 Ir1 C69 102.16(14) . . ?
C40 Ir1 C17 89.16(14) . . ?
C11 Ir1 C17 78.49(15) . . ?
C69 Ir1 C17 169.49(14) . . ?
C40 Ir1 C75 166.48(15) . . ?
C11 Ir1 C75 94.61(14) . . ?
C69 Ir1 C75 78.45(14) . . ?
C17 Ir1 C75 91.04(14) . . ?
C40 Ir1 C46 78.77(15) . . ?
C11 Ir1 C46 168.38(14) . . ?
C69 Ir1 C46 89.46(14) . . ?
C17 Ir1 C46 90.10(15) . . ?
C75 Ir1 C46 87.72(14) . . ?
C11 N1 C7 110.3(3) . . ?
C11 N1 C6 126.6(3) . . ?
C7 N1 C6 122.4(3) . . ?
C7 N2 C8 112.4(4) . . ?
C10 N3 C9 113.4(3) . . ?
C10 N4 C11 111.2(3) . . ?
C10 N4 C12 131.7(3) . . ?
C11 N4 C12 117.1(3) . . ?
C40 N5 C36 110.1(3) . . ?
C40 N5 C35 127.4(3) . . ?
C36 N5 C35 122.5(3) . . ?
C36 N6 C37 111.9(4) . . ?
C39 N7 C38 113.2(4) . . ?
C39 N8 C40 110.7(3) . . ?
C39 N8 C41 131.5(3) . . ?
C40 N8 C41 117.7(3) . . ?
C69 N9 C65 109.6(3) . . ?
C69 N9 C64 127.9(3) . . ?
C65 N9 C64 122.4(3) . . ?
C65 N10 C66 111.6(4) . . ?
C68 N11 C67 112.8(4) . . ?
C69 N12 C68 111.3(3) . . ?
C69 N12 C70 118.1(3) . . ?
C68 N12 C70 130.1(3) . . ?
C6 C1 C2 119.4(5) . . ?
C6 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.1(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.0(5) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 120.8(4) . . ?
C1 C6 N1 119.5(4) . . ?
C5 C6 N1 119.5(4) . . ?
N2 C7 C10 124.7(4) . . ?
N2 C7 N1 128.8(4) . . ?
C10 C7 N1 106.5(3) . . ?
N2 C8 C9 124.3(4) . . ?
N2 C8 H8 117.9 . . ?
C9 C8 H8 117.9 . . ?
N3 C9 C8 121.7(4) . . ?
N3 C9 C18 116.7(4) . . ?
C8 C9 C18 121.6(4) . . ?
N3 C10 N4 129.6(4) . . ?
N3 C10 C7 123.5(4) . . ?
N4 C10 C7 106.9(3) . . ?
N1 C11 N4 105.0(3) . . ?
N1 C11 Ir1 139.6(3) . . ?
N4 C11 Ir1 115.4(3) . . ?
C13 C12 C17 124.3(4) . . ?
C13 C12 N4 122.4(4) . . ?
C17 C12 N4 113.3(3) . . ?
C12 C13 C14 118.0(4) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
C13 C14 C15 121.1(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 118.2(4) . . ?
C14 C15 C26A 117.7(11) . . ?
C16 C15 C26A 123.0(11) . . ?
C14 C15 C26 123.7(5) . . ?
C16 C15 C26 117.7(5) . . ?
C17 C16 C15 123.1(4) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C12 C17 C16 115.3(3) . . ?
C12 C17 Ir1 115.6(3) . . ?
C16 C17 Ir1 129.0(3) . . ?
C19 C18 C23 120.9(4) . . ?
C19 C18 C9 120.4(4) . . ?
C23 C18 C9 118.7(4) . . ?
C18 C19 C20 118.3(5) . . ?
C18 C19 C24 123.2(5) . . ?
C20 C19 C24 118.5(5) . . ?
C21 C20 C19 121.7(6) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 119.0(5) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 121.9(6) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C18 118.2(5) . . ?
C22 C23 C25 119.8(5) . . ?
C18 C23 C25 122.0(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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C26 C27 112.8(9) . . ?
C29 C26 C28 106.2(8) . . ?
C27 C26 C28 106.8(7) . . ?
C29 C26 C15 111.0(7) . . ?
C27 C26 C15 111.2(7) . . ?
C28 C26 C15 108.6(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C26A C27A 119(2) . . ?
C15 C26A C28A 116.0(19) . . ?
C27A C26A C28A 101(2) . . ?
C15 C26A C29A 103(2) . . ?
C27A C26A C29A 111(2) . . ?
C28A C26A C29A 106(2) . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C26A C29A H29D 109.5 . . ?
C26A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C26A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C35 C30 C31 119.7(5) . . ?
C35 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.2(5) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 119.8(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 120.3(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.2(5) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C30 C35 C34 120.8(4) . . ?
C30 C35 N5 119.8(4) . . ?
C34 C35 N5 119.3(4) . . ?
N6 C36 N5 128.5(4) . . ?
N6 C36 C39 124.3(4) . . ?
N5 C36 C39 107.1(3) . . ?
N6 C37 C38 124.7(4) . . ?
N6 C37 H37 117.7 . . ?
C38 C37 H37 117.7 . . ?
N7 C38 C37 121.9(4) . . ?
N7 C38 C47 117.4(4) . . ?
C37 C38 C47 120.7(4) . . ?
N7 C39 N8 129.6(4) . . ?
N7 C39 C36 124.0(4) . . ?
N8 C39 C36 106.4(3) . . ?
N5 C40 N8 105.7(3) . . ?
N5 C40 Ir1 138.8(3) . . ?
N8 C40 Ir1 115.5(3) . . ?
C42 C41 C46 124.2(4) . . ?
C42 C41 N8 122.7(3) . . ?
C46 C41 N8 113.0(3) . . ?
C41 C42 C43 118.5(4) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C42 C43 C44 120.7(4) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C45 118.7(4) . . ?
C43 C44 C55A 120.3(4) . . ?
C45 C44 C55A 120.8(4) . . ?
C43 C44 C55 120.3(4) . . ?
C45 C44 C55 120.8(4) . . ?
C44 C45 C46 122.7(4) . . ?
C44 C45 H45 118.6 . . ?
C46 C45 H45 118.6 . . ?
C41 C46 C45 115.3(3) . . ?
C41 C46 Ir1 115.0(3) . . ?
C45 C46 Ir1 129.4(3) . . ?
C52 C47 C48 120.4(4) . . ?
C52 C47 C38 119.2(4) . . ?
C48 C47 C38 120.4(4) . . ?
C49 C48 C47 119.0(5) . . ?
C49 C48 C53 119.7(5) . . ?
C47 C48 C53 121.2(5) . . ?
C50 C49 C48 120.9(6) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 120.0(5) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C52 121.2(6) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C51 C52 C47 118.5(5) . . ?
C51 C52 C54 120.2(5) . . ?
C47 C52 C54 121.3(4) . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C57 112.1(9) . . ?
C56 C55 C44 114.4(9) . . ?
C57 C55 C44 107.1(7) . . ?
C56 C55 C58 106.4(10) . . ?
C57 C55 C58 107.3(9) . . ?
C44 C55 C58 109.5(8) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C58A C55A C44 114.8(8) . . ?
C58A C55A C57A 109.1(8) . . ?
C44 C55A C57A 108.0(6) . . ?
C58A C55A C56A 108.6(10) . . ?
C44 C55A C56A 109.2(9) . . ?
C57A C55A C56A 106.8(9) . . ?
C55A C56A H56D 109.5 . . ?
C55A C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C55A C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C55A C57A H57D 109.5 . . ?
C55A C57A H57E 109.5 . . ?
H57D C57A H57E 109.5 . . ?
C55A C57A H57F 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C55A C58A H58D 109.5 . . ?
C55A C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
C55A C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C64 C59 C60 118.9(5) . . ?
C64 C59 H59 120.5 . . ?
C60 C59 H59 120.5 . . ?
C61 C60 C59 119.8(5) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C62 C61 C60 120.8(5) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C61 C62 C63 119.9(5) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 119.2(5) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
C63 C64 C59 121.3(4) . . ?
C63 C64 N9 119.5(4) . . ?
C59 C64 N9 119.0(4) . . ?
N10 C65 C68 124.2(4) . . ?
N10 C65 N9 128.2(4) . . ?
C68 C65 N9 107.5(3) . . ?
N10 C66 C67 125.0(4) . . ?
N10 C66 H66 117.5 . . ?
C67 C66 H66 117.5 . . ?
N11 C67 C66 122.1(4) . . ?
N11 C67 C76 117.4(4) . . ?
C66 C67 C76 120.5(4) . . ?
N11 C68 N12 129.9(4) . . ?
N11 C68 C65 124.2(4) . . ?
N12 C68 C65 105.9(3) . . ?
N12 C69 N9 105.7(3) . . ?
N12 C69 Ir1 115.0(3) . . ?
N9 C69 Ir1 139.3(3) . . ?
C71 C70 C75 124.2(4) . . ?
C71 C70 N12 122.9(3) . . ?
C75 C70 N12 112.8(3) . . ?
C70 C71 C72 118.3(4) . . ?
C70 C71 H71 120.8 . . ?
C72 C71 H71 120.8 . . ?
C71 C72 C73 121.1(4) . . ?
C71 C72 H72 119.4 . . ?
C73 C72 H72 119.4 . . ?
C72 C73 C74 118.3(4) . . ?
C72 C73 C84 120.4(4) . . ?
C74 C73 C84 121.2(4) . . ?
C75 C74 C73 122.7(4) . . ?
C75 C74 H74 118.6 . . ?
C73 C74 H74 118.6 . . ?
C74 C75 C70 115.2(3) . . ?
C74 C75 Ir1 129.2(3) . . ?
C70 C75 Ir1 114.8(3) . . ?
C81 C76 C77 120.6(5) . . ?
C81 C76 C67 119.8(5) . . ?
C77 C76 C67 119.6(4) . . ?
C78 C77 C76 118.5(5) . . ?
C78 C77 C82 118.5(5) . . ?
C76 C77 C82 122.9(4) . . ?
C79 C78 C77 120.8(6) . . ?
C79 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
C80 C79 C78 120.6(6) . . ?
C80 C79 H79 119.7 . . ?
C78 C79 H79 119.7 . . ?
C79 C80 C81 121.4(6) . . ?
C79 C80 H80 119.3 . . ?
C81 C80 H80 119.3 . . ?
C76 C81 C80 117.9(6) . . ?
C76 C81 C83 122.3(5) . . ?
C80 C81 C83 119.8(6) . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C86 107.0(6) . . ?
C85 C84 C87 109.5(6) . . ?
C86 C84 C87 108.3(6) . . ?
C85 C84 C73 112.4(4) . . ?
C86 C84 C73 111.0(4) . . ?
C87 C84 C73 108.6(4) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Cl5 C89 Cl4 113.9(4) . . ?
Cl5 C89 Cl6 107.4(4) . . ?
Cl4 C89 Cl6 108.0(4) . . ?
Cl5 C89 H89 109.1 . . ?
Cl4 C89 H89 109.1 . . ?
Cl6 C89 H89 109.1 . . ?
Cl7 C90 Cl9 112.6(5) . . ?
Cl7 C90 Cl8 108.2(6) . . ?
Cl9 C90 Cl8 104.5(5) . . ?
Cl7 C90 H90 110.5 . . ?
Cl9 C90 H90 110.5 . . ?
Cl8 C90 H90 110.5 . . ?

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
C6 C1 C2 C3 -0.9(8) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C2 C3 C4 C5 1.4(8) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C2 C1 C6 C5 1.9(7) . . . . ?
C2 C1 C6 N1 176.5(4) . . . . ?
C4 C5 C6 C1 -1.2(7) . . . . ?
C4 C5 C6 N1 -175.8(4) . . . . ?
C11 N1 C6 C1 52.5(6) . . . . ?
C7 N1 C6 C1 -116.9(5) . . . . ?
C11 N1 C6 C5 -132.8(4) . . . . ?
C7 N1 C6 C5 57.7(5) . . . . ?
C8 N2 C7 C10 1.0(7) . . . . ?
C8 N2 C7 N1 -180.0(5) . . . . ?
C11 N1 C7 N2 179.4(4) . . . . ?
C6 N1 C7 N2 -9.6(7) . . . . ?
C11 N1 C7 C10 -1.5(5) . . . . ?
C6 N1 C7 C10 169.5(4) . . . . ?
C7 N2 C8 C9 0.9(7) . . . . ?
C10 N3 C9 C8 0.3(7) . . . . ?
C10 N3 C9 C18 179.3(4) . . . . ?
N2 C8 C9 N3 -1.7(8) . . . . ?
N2 C8 C9 C18 179.4(5) . . . . ?
C9 N3 C10 N4 178.9(4) . . . . ?
C9 N3 C10 C7 1.6(6) . . . . ?
C11 N4 C10 N3 -177.0(4) . . . . ?
C12 N4 C10 N3 3.6(8) . . . . ?
C11 N4 C10 C7 0.7(5) . . . . ?
C12 N4 C10 C7 -178.7(4) . . . . ?
N2 C7 C10 N3 -2.5(7) . . . . ?
N1 C7 C10 N3 178.3(4) . . . . ?
N2 C7 C10 N4 179.7(4) . . . . ?
N1 C7 C10 N4 0.5(5) . . . . ?
C7 N1 C11 N4 1.8(4) . . . . ?
C6 N1 C11 N4 -168.7(4) . . . . ?
C7 N1 C11 Ir1 -176.6(3) . . . . ?
C6 N1 C11 Ir1 12.8(7) . . . . ?
C10 N4 C11 N1 -1.5(4) . . . . ?
C12 N4 C11 N1 177.9(3) . . . . ?
C10 N4 C11 Ir1 177.4(3) . . . . ?
C12 N4 C11 Ir1 -3.2(4) . . . . ?
C10 N4 C12 C13 3.1(7) . . . . ?
C11 N4 C12 C13 -176.2(4) . . . . ?
C10 N4 C12 C17 -179.6(4) . . . . ?
C11 N4 C12 C17 1.0(5) . . . . ?
C17 C12 C13 C14 -1.5(7) . . . . ?
N4 C12 C13 C14 175.5(4) . . . . ?
C12 C13 C14 C15 -0.7(8) . . . . ?
C13 C14 C15 C16 2.6(8) . . . . ?
C13 C14 C15 C26A 171.1(12) . . . . ?
C13 C14 C15 C26 -170.0(6) . . . . ?
C14 C15 C16 C17 -2.5(7) . . . . ?
C26A C15 C16 C17 -170.4(12) . . . . ?
C26 C15 C16 C17 170.6(5) . . . . ?
C13 C12 C17 C16 1.6(6) . . . . ?
N4 C12 C17 C16 -175.6(3) . . . . ?
C13 C12 C17 Ir1 178.7(4) . . . . ?
N4 C12 C17 Ir1 1.5(4) . . . . ?
C15 C16 C17 C12 0.5(6) . . . . ?
C15 C16 C17 Ir1 -176.2(3) . . . . ?
N3 C9 C18 C19 118.5(5) . . . . ?
C8 C9 C18 C19 -62.5(7) . . . . ?
N3 C9 C18 C23 -61.6(6) . . . . ?
C8 C9 C18 C23 117.4(5) . . . . ?
C23 C18 C19 C20 -0.3(7) . . . . ?
C9 C18 C19 C20 179.7(5) . . . . ?
C23 C18 C19 C24 179.2(5) . . . . ?
C9 C18 C19 C24 -0.9(8) . . . . ?
C18 C19 C20 C21 -0.2(8) . . . . ?
C24 C19 C20 C21 -179.6(6) . . . . ?
C19 C20 C21 C22 0.6(9) . . . . ?
C20 C21 C22 C23 -0.6(9) . . . . ?
C21 C22 C23 C18 0.2(8) . . . . ?
C21 C22 C23 C25 -177.7(6) . . . . ?
C19 C18 C23 C22 0.2(7) . . . . ?
C9 C18 C23 C22 -179.7(4) . . . . ?
C19 C18 C23 C25 178.2(5) . . . . ?
C9 C18 C23 C25 -1.8(7) . . . . ?
C14 C15 C26 C29 -138.9(7) . . . . ?
C16 C15 C26 C29 48.4(9) . . . . ?
C14 C15 C26 C27 -12.5(10) . . . . ?
C16 C15 C26 C27 174.8(6) . . . . ?
C14 C15 C26 C28 104.7(8) . . . . ?
C16 C15 C26 C28 -68.0(8) . . . . ?
C14 C15 C26A C27A -6(3) . . . . ?
C16 C15 C26A C27A 161.5(17) . . . . ?
C14 C15 C26A C28A -127.6(17) . . . . ?
C16 C15 C26A C28A 40(2) . . . . ?
C14 C15 C26A C29A 117.4(17) . . . . ?
C16 C15 C26A C29A -75(2) . . . . ?
C35 C30 C31 C32 -0.1(9) . . . . ?
C30 C31 C32 C33 0.4(9) . . . . ?
C31 C32 C33 C34 0.0(9) . . . . ?
C32 C33 C34 C35 -0.7(8) . . . . ?
C31 C30 C35 C34 -0.6(8) . . . . ?
C31 C30 C35 N5 175.4(5) . . . . ?
C33 C34 C35 C30 1.0(7) . . . . ?
C33 C34 C35 N5 -175.0(4) . . . . ?
C40 N5 C35 C30 82.6(5) . . . . ?
C36 N5 C35 C30 -95.0(5) . . . . ?
C40 N5 C35 C34 -101.4(5) . . . . ?
C36 N5 C35 C34 81.1(5) . . . . ?
C37 N6 C36 N5 180.0(4) . . . . ?
C37 N6 C36 C39 0.9(6) . . . . ?
C40 N5 C36 N6 179.9(4) . . . . ?
C35 N5 C36 N6 -2.2(7) . . . . ?
C40 N5 C36 C39 -0.9(4) . . . . ?
C35 N5 C36 C39 177.0(3) . . . . ?
C36 N6 C37 C38 1.4(7) . . . . ?
C39 N7 C38 C37 0.9(6) . . . . ?
C39 N7 C38 C47 178.4(4) . . . . ?
N6 C37 C38 N7 -2.4(8) . . . . ?
N6 C37 C38 C47 -179.8(4) . . . . ?
C38 N7 C39 N8 180.0(4) . . . . ?
C38 N7 C39 C36 1.3(6) . . . . ?
C40 N8 C39 N7 -177.0(4) . . . . ?
C41 N8 C39 N7 4.9(7) . . . . ?
C40 N8 C39 C36 1.8(4) . . . . ?
C41 N8 C39 C36 -176.2(4) . . . . ?
N6 C36 C39 N7 -2.3(7) . . . . ?
N5 C36 C39 N7 178.4(4) . . . . ?
N6 C36 C39 N8 178.7(4) . . . . ?
N5 C36 C39 N8 -0.6(4) . . . . ?
C36 N5 C40 N8 2.0(4) . . . . ?
C35 N5 C40 N8 -175.9(4) . . . . ?
C36 N5 C40 Ir1 179.5(3) . . . . ?
C35 N5 C40 Ir1 1.7(7) . . . . ?
C39 N8 C40 N5 -2.4(4) . . . . ?
C41 N8 C40 N5 176.0(3) . . . . ?
C39 N8 C40 Ir1 179.4(3) . . . . ?
C41 N8 C40 Ir1 -2.2(4) . . . . ?
C39 N8 C41 C42 5.0(7) . . . . ?
C40 N8 C41 C42 -173.0(4) . . . . ?
C39 N8 C41 C46 -179.6(4) . . . . ?
C40 N8 C41 C46 2.4(5) . . . . ?
C46 C41 C42 C43 -0.7(7) . . . . ?
N8 C41 C42 C43 174.2(4) . . . . ?
C41 C42 C43 C44 0.0(7) . . . . ?
C42 C43 C44 C45 1.4(7) . . . . ?
C42 C43 C44 C55A -173.6(4) . . . . ?
C42 C43 C44 C55 -173.6(4) . . . . ?
C43 C44 C45 C46 -2.3(6) . . . . ?
C55A C44 C45 C46 172.7(4) . . . . ?
C55 C44 C45 C46 172.7(4) . . . . ?
C42 C41 C46 C45 -0.1(6) . . . . ?
N8 C41 C46 C45 -175.5(3) . . . . ?
C42 C41 C46 Ir1 173.8(3) . . . . ?
N8 C41 C46 Ir1 -1.5(4) . . . . ?
C44 C45 C46 C41 1.6(6) . . . . ?
C44 C45 C46 Ir1 -171.3(3) . . . . ?
N7 C38 C47 C52 -67.4(6) . . . . ?
C37 C38 C47 C52 110.1(5) . . . . ?
N7 C38 C47 C48 113.9(5) . . . . ?
C37 C38 C47 C48 -68.5(6) . . . . ?
C52 C47 C48 C49 -2.3(7) . . . . ?
C38 C47 C48 C49 176.3(5) . . . . ?
C52 C47 C48 C53 175.1(5) . . . . ?
C38 C47 C48 C53 -6.3(7) . . . . ?
C47 C48 C49 C50 0.7(9) . . . . ?
C53 C48 C49 C50 -176.9(6) . . . . ?
C48 C49 C50 C51 1.2(10) . . . . ?
C49 C50 C51 C52 -1.3(10) . . . . ?
C50 C51 C52 C47 -0.3(9) . . . . ?
C50 C51 C52 C54 -179.5(6) . . . . ?
C48 C47 C52 C51 2.2(7) . . . . ?
C38 C47 C52 C51 -176.4(5) . . . . ?
C48 C47 C52 C54 -178.7(5) . . . . ?
C38 C47 C52 C54 2.7(7) . . . . ?
C43 C44 C55 C56 -25.1(9) . . . . ?
C45 C44 C55 C56 159.9(8) . . . . ?
C43 C44 C55 C57 99.7(8) . . . . ?
C45 C44 C55 C57 -75.3(9) . . . . ?
C43 C44 C55 C58 -144.4(7) . . . . ?
C45 C44 C55 C58 40.7(8) . . . . ?
C43 C44 C55A C58A -168.1(7) . . . . ?
C45 C44 C55A C58A 16.9(9) . . . . ?
C43 C44 C55A C57A 69.9(8) . . . . ?
C45 C44 C55A C57A -105.0(7) . . . . ?
C43 C44 C55A C56A -45.9(8) . . . . ?
C45 C44 C55A C56A 139.1(7) . . . . ?
C64 C59 C60 C61 -1.8(7) . . . . ?
C59 C60 C61 C62 1.1(8) . . . . ?
C60 C61 C62 C63 -0.2(8) . . . . ?
C61 C62 C63 C64 0.2(8) . . . . ?
C62 C63 C64 C59 -1.0(7) . . . . ?
C62 C63 C64 N9 -175.4(4) . . . . ?
C60 C59 C64 C63 1.8(7) . . . . ?
C60 C59 C64 N9 176.3(4) . . . . ?
C69 N9 C64 C63 -126.6(4) . . . . ?
C65 N9 C64 C63 58.7(5) . . . . ?
C69 N9 C64 C59 58.9(6) . . . . ?
C65 N9 C64 C59 -115.8(4) . . . . ?
C66 N10 C65 C68 0.4(7) . . . . ?
C66 N10 C65 N9 -177.4(4) . . . . ?
C69 N9 C65 N10 175.9(4) . . . . ?
C64 N9 C65 N10 -8.5(7) . . . . ?
C69 N9 C65 C68 -2.1(5) . . . . ?
C64 N9 C65 C68 173.4(4) . . . . ?
C65 N10 C66 C67 -0.8(8) . . . . ?
C68 N11 C67 C66 1.3(6) . . . . ?
C68 N11 C67 C76 -176.4(4) . . . . ?
N10 C66 C67 N11 -0.1(8) . . . . ?
N10 C66 C67 C76 177.6(5) . . . . ?
C67 N11 C68 N12 176.3(4) . . . . ?
C67 N11 C68 C65 -1.7(6) . . . . ?
C69 N12 C68 N11 -177.2(4) . . . . ?
C70 N12 C68 N11 -5.3(7) . . . . ?
C69 N12 C68 C65 1.1(4) . . . . ?
C70 N12 C68 C65 173.0(4) . . . . ?
N10 C65 C68 N11 0.9(7) . . . . ?
N9 C65 C68 N11 179.1(4) . . . . ?
N10 C65 C68 N12 -177.5(4) . . . . ?
N9 C65 C68 N12 0.6(4) . . . . ?
C68 N12 C69 N9 -2.4(4) . . . . ?
C70 N12 C69 N9 -175.4(3) . . . . ?
C68 N12 C69 Ir1 175.4(3) . . . . ?
C70 N12 C69 Ir1 2.4(4) . . . . ?
C65 N9 C69 N12 2.8(4) . . . . ?
C64 N9 C69 N12 -172.5(4) . . . . ?
C65 N9 C69 Ir1 -174.2(3) . . . . ?
C64 N9 C69 Ir1 10.5(7) . . . . ?
C69 N12 C70 C71 -171.7(4) . . . . ?
C68 N12 C70 C71 16.9(6) . . . . ?
C69 N12 C70 C75 4.8(5) . . . . ?
C68 N12 C70 C75 -166.7(4) . . . . ?
C75 C70 C71 C72 2.1(7) . . . . ?
N12 C70 C71 C72 178.2(4) . . . . ?
C70 C71 C72 C73 0.9(7) . . . . ?
C71 C72 C73 C74 -1.9(7) . . . . ?
C71 C72 C73 C84 -178.9(4) . . . . ?
C72 C73 C74 C75 0.0(6) . . . . ?
C84 C73 C74 C75 177.0(4) . . . . ?
C73 C74 C75 C70 2.7(6) . . . . ?
C73 C74 C75 Ir1 -166.4(3) . . . . ?
C71 C70 C75 C74 -3.8(6) . . . . ?
N12 C70 C75 C74 179.8(3) . . . . ?
C71 C70 C75 Ir1 166.9(3) . . . . ?
N12 C70 C75 Ir1 -9.5(4) . . . . ?
N11 C67 C76 C81 -125.3(5) . . . . ?
C66 C67 C76 C81 56.9(7) . . . . ?
N11 C67 C76 C77 57.0(6) . . . . ?
C66 C67 C76 C77 -120.8(6) . . . . ?
C81 C76 C77 C78 -3.4(8) . . . . ?
C67 C76 C77 C78 174.2(5) . . . . ?
C81 C76 C77 C82 179.3(6) . . . . ?
C67 C76 C77 C82 -3.0(8) . . . . ?
C76 C77 C78 C79 0.2(9) . . . . ?
C82 C77 C78 C79 177.6(6) . . . . ?
C77 C78 C79 C80 2.8(12) . . . . ?
C78 C79 C80 C81 -2.5(13) . . . . ?
C77 C76 C81 C80 3.7(9) . . . . ?
C67 C76 C81 C80 -174.0(6) . . . . ?
C77 C76 C81 C83 -174.2(7) . . . . ?
C67 C76 C81 C83 8.1(10) . . . . ?
C79 C80 C81 C76 -0.7(12) . . . . ?
C79 C80 C81 C83 177.2(8) . . . . ?
C72 C73 C84 C85 -161.8(6) . . . . ?
C74 C73 C84 C85 21.3(8) . . . . ?
C72 C73 C84 C86 -42.0(7) . . . . ?
C74 C73 C84 C86 141.1(6) . . . . ?
C72 C73 C84 C87 77.0(7) . . . . ?
C74 C73 C84 C87 -100.0(6) . . . . ?

_refine_diff_density_max         1.355
_refine_diff_density_min         -1.645
_refine_diff_density_rms         0.103



####################################################################### 
# 
# 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_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2247203'
loop_
_audit_author_name
_audit_author_address
'Jie Yan'
;City University of Hong Kong
China
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H82 Cl3 Ir N12'
_chemical_formula_weight         1606.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.2082(2)
_cell_length_b                   23.6810(5)
_cell_length_c                   25.3516(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.2250(10)
_cell_angle_gamma                90
_cell_volume                     7896.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.82

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             3288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.845
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5801
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35948
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.299
_diffrn_reflns_theta_max         26.402
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             16074
_reflns_number_gt                11513
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0472P)²+8.5032P] 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         16074
_refine_ls_number_parameters     1021
_refine_ls_number_restraints     348
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_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 0.83489(2) 0.77802(2) 0.60076(2) 0.02452(7) Uani 1 1 d . . . . .
N1 N 0.8641(3) 0.73982(19) 0.48145(16) 0.0263(10) Uani 1 1 d . . . . .
N2 N 0.9430(3) 0.7006(2) 0.40700(17) 0.0338(11) Uani 1 1 d . . . . .
N3 N 1.1127(3) 0.68653(18) 0.48540(17) 0.0287(10) Uani 1 1 d . . . . .
N4 N 0.9929(3) 0.73023(17) 0.54158(15) 0.0245(9) Uani 1 1 d . . . . .
N5 N 0.7927(3) 0.64842(18) 0.62282(17) 0.0307(10) Uani 1 1 d . . . . .
N6 N 0.7604(4) 0.5627(2) 0.67026(19) 0.0467(13) Uani 1 1 d . . . . .
N7 N 0.7407(3) 0.6395(2) 0.75582(17) 0.0357(11) Uani 1 1 d . . . . .
N8 N 0.7777(3) 0.70810(18) 0.68803(17) 0.0308(10) Uani 1 1 d . . . . .
N9 N 0.6961(3) 0.86475(17) 0.55706(16) 0.0248(9) Uani 1 1 d . . . . .
N10 N 0.5640(3) 0.92935(18) 0.51818(18) 0.0327(11) Uani 1 1 d . . . . .
N11 N 0.4447(3) 0.82865(18) 0.51688(18) 0.0310(10) Uani 1 1 d . . . . .
N12 N 0.6020(3) 0.78808(17) 0.55633(17) 0.0261(10) Uani 1 1 d . . . . .
C1 C 0.7469(4) 0.8133(3) 0.4486(2) 0.0360(13) Uani 1 1 d . . . . .
H1 H 0.787457 0.840348 0.467645 0.043 Uiso 1 1 calc R U . . .
C2 C 0.6612(4) 0.8300(3) 0.4161(2) 0.0487(16) Uani 1 1 d . . . . .
H2 H 0.642313 0.868260 0.414519 0.058 Uiso 1 1 calc R U . . .
C3 C 0.6044(5) 0.7911(3) 0.3866(2) 0.0527(19) Uani 1 1 d . . . . .
H3 H 0.546652 0.802588 0.364836 0.063 Uiso 1 1 calc R U . . .
C4 C 0.6320(4) 0.7347(3) 0.3889(2) 0.0468(17) Uani 1 1 d . . . . .
H4 H 0.594507 0.708124 0.367628 0.056 Uiso 1 1 calc R U . . .
C5 C 0.7151(4) 0.7172(3) 0.4226(2) 0.0358(13) Uani 1 1 d . . . . .
H5 H 0.732694 0.678759 0.425214 0.043 Uiso 1 1 calc R U . . .
C6 C 0.7713(4) 0.7572(2) 0.4523(2) 0.0278(12) Uani 1 1 d . . . . .
C7 C 0.9422(4) 0.7157(2) 0.45678(19) 0.0268(11) Uani 1 1 d . . . . .
C8 C 1.0328(4) 0.6777(3) 0.3968(2) 0.0355(13) Uani 1 1 d . . . . .
H8 H 1.040098 0.665943 0.361970 0.043 Uiso 1 1 calc R U . . .
C9 C 1.1148(4) 0.6704(2) 0.4342(2) 0.0299(12) Uani 1 1 d . . . . .
C10 C 1.0250(4) 0.7097(2) 0.4949(2) 0.0263(11) Uani 1 1 d . . . . .
C11 C 0.8932(4) 0.7481(2) 0.53502(18) 0.0225(10) Uani 1 1 d . . . . .
C12 C 1.0447(4) 0.7347(2) 0.5931(2) 0.0304(12) Uani 1 1 d . . . . .
C13 C 1.1427(4) 0.7170(3) 0.6049(2) 0.0434(15) Uani 1 1 d . . . . .
H13 H 1.180795 0.702177 0.578527 0.052 Uiso 1 1 calc R U . . .
C14 C 1.1843(5) 0.7217(3) 0.6572(3) 0.059(2) Uani 1 1 d . . . . .
H14 H 1.251324 0.709436 0.666358 0.071 Uiso 1 1 calc R U . . .
C15 C 1.1289(5) 0.7441(4) 0.6959(2) 0.061(2) Uani 1 1 d . . . . .
C16 C 1.0304(4) 0.7622(3) 0.6812(2) 0.0442(16) Uani 1 1 d . . . . .
H16 H 0.993143 0.778115 0.707374 0.053 Uiso 1 1 calc R U . . .
C17 C 0.9842(4) 0.7582(2) 0.6301(2) 0.0308(12) Uani 1 1 d . . . . .
C18 C 1.2119(4) 0.6448(2) 0.4187(2) 0.0306(12) Uani 1 1 d . . . . .
C19 C 1.2957(4) 0.6794(2) 0.4143(2) 0.0328(13) Uani 1 1 d . . . . .
C20 C 1.3829(4) 0.6559(3) 0.3967(2) 0.0431(15) Uani 1 1 d . . . . .
H20 H 1.439161 0.679111 0.392123 0.052 Uiso 1 1 calc R U . . .
C21 C 1.3883(5) 0.5991(3) 0.3858(3) 0.0487(17) Uani 1 1 d . . . . .
H21 H 1.448468 0.583404 0.375036 0.058 Uiso 1 1 calc R U . . .
C22 C 1.3055(5) 0.5656(3) 0.3909(2) 0.0467(16) Uani 1 1 d . . . . .
H22 H 1.309260 0.526904 0.383236 0.056 Uiso 1 1 calc R U . . .
C23 C 1.2161(4) 0.5874(2) 0.4072(2) 0.0353(13) Uani 1 1 d . . . . .
C24 C 1.2932(4) 0.7413(3) 0.4274(3) 0.0459(16) Uani 1 1 d . . . . .
H24A H 1.349897 0.760170 0.413189 0.069 Uiso 1 1 calc R U . . .
H24B H 1.298113 0.746026 0.465573 0.069 Uiso 1 1 calc R U . . .
H24C H 1.229876 0.757547 0.411990 0.069 Uiso 1 1 calc R U . . .
C25 C 1.1280(5) 0.5481(3) 0.4123(3) 0.0559(18) Uani 1 1 d . . . . .
H25A H 1.144464 0.510951 0.399407 0.084 Uiso 1 1 calc R U . . .
H25B H 1.068161 0.562511 0.391652 0.084 Uiso 1 1 calc R U . . .
H25C H 1.114699 0.545459 0.449243 0.084 Uiso 1 1 calc R U . . .
C26 C 1.1717(6) 0.7484(4) 0.7546(3) 0.085(2) Uani 0.6 1 d D U P A 1
C27 C 1.2791(10) 0.7238(8) 0.7648(9) 0.101(5) Uani 0.6 1 d D U P A 1
H27A H 1.301459 0.726530 0.802218 0.151 Uiso 0.6 1 calc R U P A 1
H27B H 1.325412 0.744724 0.744527 0.151 Uiso 0.6 1 calc R U P A 1
H27C H 1.278482 0.684424 0.754066 0.151 Uiso 0.6 1 calc R U P A 1
C28 C 1.1764(12) 0.8125(6) 0.7687(7) 0.086(4) Uani 0.6 1 d D U P A 1
H28A H 1.211604 0.817442 0.803717 0.128 Uiso 0.6 1 calc R U P A 1
H28B H 1.107897 0.827352 0.768415 0.128 Uiso 0.6 1 calc R U P A 1
H28C H 1.212605 0.832601 0.742911 0.128 Uiso 0.6 1 calc R U P A 1
C29 C 1.0956(14) 0.7179(7) 0.7895(8) 0.087(4) Uani 0.6 1 d D U P A 1
H29A H 1.125374 0.715888 0.825902 0.130 Uiso 0.6 1 calc R U P A 1
H29B H 1.082244 0.679966 0.776135 0.130 Uiso 0.6 1 calc R U P A 1
H29C H 1.032463 0.738919 0.788068 0.130 Uiso 0.6 1 calc R U P A 1
C26A C 1.1717(6) 0.7484(4) 0.7546(3) 0.085(2) Uani 0.4 1 d D U P A 2
C27A C 1.2531(15) 0.7008(10) 0.7671(13) 0.083(5) Uani 0.4 1 d D U P A 2
H27D H 1.271763 0.699333 0.804993 0.125 Uiso 0.4 1 calc R U P A 2
H27E H 1.312987 0.708951 0.748934 0.125 Uiso 0.4 1 calc R U P A 2
H27F H 1.224958 0.664686 0.755161 0.125 Uiso 0.4 1 calc R U P A 2
C28A C 1.2116(18) 0.8082(8) 0.7585(12) 0.094(5) Uani 0.4 1 d D U P A 2
H28D H 1.229813 0.817626 0.795410 0.141 Uiso 0.4 1 calc R U P A 2
H28E H 1.159527 0.834007 0.743702 0.141 Uiso 0.4 1 calc R U P A 2
H28F H 1.271219 0.811410 0.738991 0.141 Uiso 0.4 1 calc R U P A 2
C29A C 1.088(2) 0.7395(12) 0.7940(13) 0.093(5) Uani 0.4 1 d D U P A 2
H29D H 1.120083 0.733407 0.829453 0.140 Uiso 0.4 1 calc R U P A 2
H29E H 1.046832 0.706788 0.783068 0.140 Uiso 0.4 1 calc R U P A 2
H29F H 1.044781 0.772665 0.793744 0.140 Uiso 0.4 1 calc R U P A 2
C30 C 0.9195(5) 0.6089(3) 0.5702(3) 0.0478(16) Uani 1 1 d . . . . .
H30 H 0.969713 0.617537 0.597674 0.057 Uiso 1 1 calc R U . . .
C31 C 0.9456(6) 0.5820(3) 0.5248(3) 0.061(2) Uani 1 1 d . . . . .
H31 H 1.013761 0.572980 0.520739 0.073 Uiso 1 1 calc R U . . .
C32 C 0.8701(7) 0.5686(3) 0.4859(3) 0.066(2) Uani 1 1 d . . . . .
H32 H 0.887246 0.549660 0.455418 0.079 Uiso 1 1 calc R U . . .
C33 C 0.7708(6) 0.5822(3) 0.4904(3) 0.060(2) Uani 1 1 d . . . . .
H33 H 0.720456 0.573449 0.463052 0.072 Uiso 1 1 calc R U . . .
C34 C 0.7452(5) 0.6091(3) 0.5357(2) 0.0486(16) Uani 1 1 d . . . . .
H34 H 0.676935 0.617868 0.539741 0.058 Uiso 1 1 calc R U . . .
C35 C 0.8195(4) 0.6228(2) 0.5747(2) 0.0340(13) Uani 1 1 d . . . . .
C36 C 0.7710(4) 0.6173(2) 0.6666(2) 0.0353(13) Uani 1 1 d . . . . .
C37 C 0.7402(5) 0.5463(3) 0.7193(2) 0.0475(16) Uani 1 1 d . . . . .
H37 H 0.732299 0.507470 0.725545 0.057 Uiso 1 1 calc R U . . .
C38 C 0.7305(5) 0.5831(3) 0.7609(2) 0.0415(14) Uani 1 1 d . . . . .
C39 C 0.7611(4) 0.6550(2) 0.7077(2) 0.0305(12) Uani 1 1 d . . . . .
C40 C 0.7977(4) 0.7048(2) 0.6353(2) 0.0291(12) Uani 1 1 d . . . . .
C41 C 0.7854(4) 0.7628(2) 0.7119(2) 0.0317(13) Uani 1 1 d . . . . .
C42 C 0.7788(5) 0.7711(3) 0.7655(2) 0.0450(16) Uani 1 1 d . . . . .
H42 H 0.764328 0.741013 0.787824 0.054 Uiso 1 1 calc R U . . .
C43 C 0.7942(5) 0.8255(3) 0.7853(2) 0.0490(16) Uani 1 1 d . . . . .
H43 H 0.790812 0.832200 0.821649 0.059 Uiso 1 1 calc R U . . .
C44 C 0.8149(5) 0.8707(3) 0.7520(2) 0.0417(15) Uani 1 1 d . . . . .
C45 C 0.8193(4) 0.8591(2) 0.6984(2) 0.0345(13) Uani 1 1 d . . . . .
H45 H 0.831357 0.889201 0.675726 0.041 Uiso 1 1 calc R U . . .
C46 C 0.8067(4) 0.8053(2) 0.6766(2) 0.0307(12) Uani 1 1 d . . . . .
C47 C 0.7132(5) 0.5604(3) 0.8147(2) 0.0395(14) Uani 1 1 d . . . . .
C48 C 0.6189(5) 0.5403(3) 0.8254(3) 0.0581(19) Uani 1 1 d . . . . .
C49 C 0.6098(6) 0.5168(3) 0.8754(3) 0.070(2) Uani 1 1 d . . . . .
H49 H 0.546476 0.502551 0.883336 0.084 Uiso 1 1 calc R U . . .
C50 C 0.6899(6) 0.5141(3) 0.9128(3) 0.067(2) Uani 1 1 d . . . . .
H50 H 0.681922 0.497925 0.946034 0.081 Uiso 1 1 calc R U . . .
C51 C 0.7815(6) 0.5346(3) 0.9021(3) 0.060(2) Uani 1 1 d . . . . .
H51 H 0.836383 0.533493 0.928372 0.072 Uiso 1 1 calc R U . . .
C52 C 0.7956(5) 0.5576(3) 0.8524(3) 0.0502(17) Uani 1 1 d . . . . .
C53 C 0.5295(6) 0.5450(4) 0.7850(3) 0.094(3) Uani 1 1 d . . . . .
H53A H 0.467872 0.535991 0.801335 0.142 Uiso 1 1 calc R U . . .
H53B H 0.537537 0.518876 0.756247 0.142 Uiso 1 1 calc R U . . .
H53C H 0.525050 0.583267 0.771281 0.142 Uiso 1 1 calc R U . . .
C54 C 0.8987(5) 0.5787(4) 0.8417(3) 0.080(3) Uani 1 1 d . . . . .
H54A H 0.948017 0.567769 0.870569 0.120 Uiso 1 1 calc R U . . .
H54B H 0.897105 0.619509 0.838652 0.120 Uiso 1 1 calc R U . . .
H54C H 0.917740 0.562431 0.808864 0.120 Uiso 1 1 calc R U . . .
C55 C 0.8368(6) 0.9309(3) 0.7730(2) 0.0558(19) Uani 1 1 d . . . . .
C56 C 0.7694(7) 0.9736(3) 0.7413(3) 0.087(3) Uani 1 1 d . . . . .
H56A H 0.784330 1.011304 0.754886 0.131 Uiso 1 1 calc R U . . .
H56B H 0.698496 0.964848 0.744682 0.131 Uiso 1 1 calc R U . . .
H56C H 0.782435 0.971860 0.704344 0.131 Uiso 1 1 calc R U . . .
C57 C 0.8214(6) 0.9366(3) 0.8316(3) 0.072(2) Uani 1 1 d . . . . .
H57A H 0.839284 0.974532 0.843422 0.108 Uiso 1 1 calc R U . . .
H57B H 0.864426 0.909575 0.851833 0.108 Uiso 1 1 calc R U . . .
H57C H 0.750808 0.929225 0.836850 0.108 Uiso 1 1 calc R U . . .
C58 C 0.9498(7) 0.9442(3) 0.7667(3) 0.090(3) Uani 1 1 d . . . . .
H58A H 0.966531 0.981220 0.781247 0.135 Uiso 1 1 calc R U . . .
H58B H 0.960990 0.943619 0.729389 0.135 Uiso 1 1 calc R U . . .
H58C H 0.992569 0.915987 0.785378 0.135 Uiso 1 1 calc R U . . .
C59 C 0.8713(4) 0.8611(2) 0.5826(2) 0.0285(12) Uani 1 1 d . . . . .
C60 C 0.9644(4) 0.8887(3) 0.5905(2) 0.0421(15) Uani 1 1 d . . . . .
H60 H 1.021889 0.868231 0.604175 0.051 Uiso 1 1 calc R U . . .
C61 C 0.9750(5) 0.9454(3) 0.5790(3) 0.0543(18) Uani 1 1 d . . . . .
H61 H 1.039257 0.962606 0.584501 0.065 Uiso 1 1 calc R U . . .
C62 C 0.8918(5) 0.9771(3) 0.5595(3) 0.0565(19) Uani 1 1 d . . . . .
H62 H 0.899695 1.015449 0.551157 0.068 Uiso 1 1 calc R U . . .
C63 C 0.7967(4) 0.9520(2) 0.5522(2) 0.0368(13) Uani 1 1 d . . . . .
H63 H 0.738815 0.973025 0.540109 0.044 Uiso 1 1 calc R U . . .
C64 C 0.7898(4) 0.8946(2) 0.5634(2) 0.0280(12) Uani 1 1 d . . . . .
C65 C 0.6000(4) 0.8801(2) 0.5356(2) 0.0273(11) Uani 1 1 d . . . . .
C66 C 0.4650(4) 0.9271(2) 0.4995(2) 0.0343(13) Uani 1 1 d . . . . .
H66 H 0.434078 0.960643 0.486324 0.041 Uiso 1 1 calc R U . . .
C67 C 0.4059(4) 0.8787(2) 0.4984(2) 0.0340(13) Uani 1 1 d . . . . .
C68 C 0.5408(4) 0.8313(2) 0.5349(2) 0.0263(11) Uani 1 1 d . . . . .
C69 C 0.6990(4) 0.8076(2) 0.56973(19) 0.0240(11) Uani 1 1 d . . . . .
C70 C 0.5613(4) 0.7334(2) 0.5656(2) 0.0282(12) Uani 1 1 d . . . . .
C71 C 0.5161(4) 0.7027(2) 0.5238(2) 0.0376(14) Uani 1 1 d . . . . .
H71 H 0.518460 0.715718 0.488933 0.045 Uiso 1 1 calc R U . . .
C72 C 0.4673(4) 0.6527(2) 0.5335(3) 0.0446(16) Uani 1 1 d . . . . .
H72 H 0.435123 0.632517 0.504756 0.054 Uiso 1 1 calc R U . . .
C73 C 0.4643(4) 0.6316(3) 0.5840(3) 0.0459(16) Uani 1 1 d . . . . .
C74 C 0.5125(4) 0.6627(3) 0.6256(2) 0.0504(17) Uani 1 1 d . . . . .
H74 H 0.513332 0.648776 0.660412 0.061 Uiso 1 1 calc R U . . .
C75 C 0.5595(4) 0.7140(3) 0.6166(2) 0.0403(15) Uani 1 1 d . . . . .
H75 H 0.589753 0.735164 0.645207 0.048 Uiso 1 1 calc R U . . .
C76 C 0.2968(4) 0.8770(2) 0.4778(2) 0.0363(14) Uani 1 1 d . . . . .
C77 C 0.2253(4) 0.8600(3) 0.5130(3) 0.0457(16) Uani 1 1 d . . . . .
C78 C 0.1242(4) 0.8517(3) 0.4918(3) 0.0537(18) Uani 1 1 d . . . . .
H78 H 0.074849 0.840239 0.514024 0.064 Uiso 1 1 calc R U . . .
C79 C 0.0970(5) 0.8602(3) 0.4388(3) 0.060(2) Uani 1 1 d . . . . .
H79 H 0.029769 0.853048 0.424904 0.072 Uiso 1 1 calc R U . . .
C80 C 0.1662(5) 0.8788(3) 0.4060(3) 0.058(2) Uani 1 1 d . . . . .
H80 H 0.145243 0.886105 0.370203 0.070 Uiso 1 1 calc R U . . .
C81 C 0.2680(4) 0.8871(2) 0.4249(3) 0.0435(15) Uani 1 1 d . . . . .
C82 C 0.2538(5) 0.8512(3) 0.5698(3) 0.063(2) Uani 1 1 d . . . . .
H82A H 0.193791 0.854151 0.588990 0.095 Uiso 1 1 calc R U . . .
H82B H 0.302824 0.879706 0.582591 0.095 Uiso 1 1 calc R U . . .
H82C H 0.283683 0.814026 0.575257 0.095 Uiso 1 1 calc R U . . .
C83 C 0.3416(5) 0.9060(3) 0.3862(3) 0.068(2) Uani 1 1 d . . . . .
H83A H 0.316048 0.894887 0.350680 0.102 Uiso 1 1 calc R U . . .
H83B H 0.407248 0.888577 0.395383 0.102 Uiso 1 1 calc R U . . .
H83C H 0.348637 0.946786 0.387832 0.102 Uiso 1 1 calc R U . . .
C84 C 0.4008(13) 0.5812(8) 0.5982(7) 0.059(3) Uani 0.5 1 d D U P B 1
C85 C 0.3509(12) 0.5855(7) 0.6523(6) 0.081(4) Uani 0.5 1 d D U P B 1
H85A H 0.304783 0.553984 0.655223 0.122 Uiso 0.5 1 calc R U P B 1
H85B H 0.313644 0.620649 0.653402 0.122 Uiso 0.5 1 calc R U P B 1
H85C H 0.403742 0.584315 0.681484 0.122 Uiso 0.5 1 calc R U P B 1
C86 C 0.3130(13) 0.5700(10) 0.5549(7) 0.074(4) Uani 0.5 1 d D U P B 1
H86A H 0.266904 0.542243 0.567625 0.111 Uiso 0.5 1 calc R U P B 1
H86B H 0.340478 0.555782 0.523295 0.111 Uiso 0.5 1 calc R U P B 1
H86C H 0.276386 0.604856 0.546651 0.111 Uiso 0.5 1 calc R U P B 1
C87 C 0.4720(11) 0.5329(6) 0.6038(9) 0.087(4) Uani 0.5 1 d D U P B 1
H87A H 0.436904 0.500004 0.615883 0.130 Uiso 0.5 1 calc R U P B 1
H87B H 0.528664 0.542192 0.629426 0.130 Uiso 0.5 1 calc R U P B 1
H87C H 0.497134 0.524820 0.569853 0.130 Uiso 0.5 1 calc R U P B 1
C84A C 0.4161(13) 0.5717(8) 0.5881(6) 0.056(3) Uani 0.5 1 d D U P B 2
C85A C 0.3000(11) 0.5810(9) 0.5761(7) 0.058(4) Uani 0.5 1 d D U P B 2
H85D H 0.265936 0.544731 0.572891 0.088 Uiso 0.5 1 calc R U P B 2
H85E H 0.287109 0.601819 0.543243 0.088 Uiso 0.5 1 calc R U P B 2
H85F H 0.274467 0.602315 0.604777 0.088 Uiso 0.5 1 calc R U P B 2
C86A C 0.4568(9) 0.5295(5) 0.5494(6) 0.058(3) Uani 0.5 1 d D U P B 2
H86D H 0.430430 0.492197 0.555966 0.087 Uiso 0.5 1 calc R U P B 2
H86E H 0.530440 0.528855 0.554470 0.087 Uiso 0.5 1 calc R U P B 2
H86F H 0.435218 0.540838 0.513375 0.087 Uiso 0.5 1 calc R U P B 2
C87A C 0.4371(12) 0.5489(6) 0.6454(6) 0.067(3) Uani 0.5 1 d D U P B 2
H87D H 0.400029 0.513971 0.648852 0.100 Uiso 0.5 1 calc R U P B 2
H87E H 0.415165 0.576572 0.670132 0.100 Uiso 0.5 1 calc R U P B 2
H87F H 0.509374 0.541972 0.652919 0.100 Uiso 0.5 1 calc R U P B 2
Cl1 Cl 0.5220(3) 0.8916(2) 0.77344(15) 0.1935(19) Uani 1 1 d . . . . .
Cl2 Cl 0.5059(4) 0.8678(3) 0.66436(13) 0.244(3) Uani 1 1 d . . . . .
Cl3 Cl 0.5088(4) 0.7792(2) 0.74195(19) 0.214(2) Uani 1 1 d . . . . .
C88 C 0.5523(9) 0.8473(5) 0.7228(4) 0.124(4) Uani 1 1 d . . . . .
H88 H 0.627268 0.845939 0.723208 0.149 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 C69 2.018(5) . ?
Ir1 C40 2.022(5) . ?
Ir1 C11 2.026(5) . ?
Ir1 C59 2.087(5) . ?
Ir1 C46 2.094(5) . ?
Ir1 C17 2.097(5) . ?
N1 C7 1.378(6) . ?
N1 C11 1.391(6) . ?
N1 C6 1.432(6) . ?
N2 C7 1.313(6) . ?
N2 C8 1.349(6) . ?
N3 C10 1.323(6) . ?
N3 C9 1.355(6) . ?
N4 C11 1.379(6) . ?
N4 C10 1.382(6) . ?
N4 C12 1.423(6) . ?
N5 C40 1.373(6) . ?
N5 C36 1.385(7) . ?
N5 C35 1.436(7) . ?
N6 C36 1.304(7) . ?
N6 C37 1.353(7) . ?
N7 C39 1.324(6) . ?
N7 C38 1.351(7) . ?
N8 C39 1.377(6) . ?
N8 C40 1.388(6) . ?
N8 C41 1.429(6) . ?
N9 C65 1.384(6) . ?
N9 C69 1.391(6) . ?
N9 C64 1.422(6) . ?
N10 C65 1.320(6) . ?
N10 C66 1.351(6) . ?
N11 C68 1.311(6) . ?
N11 C67 1.358(7) . ?
N12 C69 1.376(6) . ?
N12 C68 1.384(6) . ?
N12 C70 1.430(6) . ?
C1 C6 1.370(8) . ?
C1 C2 1.394(7) . ?
C1 H1 0.9400 . ?
C2 C3 1.367(9) . ?
C2 H2 0.9400 . ?
C3 C4 1.384(9) . ?
C3 H3 0.9400 . ?
C4 C5 1.391(8) . ?
C4 H4 0.9400 . ?
C5 C6 1.383(7) . ?
C5 H5 0.9400 . ?
C7 C10 1.400(7) . ?
C8 C9 1.383(7) . ?
C8 H8 0.9400 . ?
C9 C18 1.504(7) . ?
C12 C13 1.368(7) . ?
C12 C17 1.402(7) . ?
C13 C14 1.394(8) . ?
C13 H13 0.9400 . ?
C14 C15 1.382(9) . ?
C14 H14 0.9400 . ?
C15 C16 1.389(8) . ?
C15 C26A 1.545(9) . ?
C15 C26 1.545(9) . ?
C16 C17 1.384(7) . ?
C16 H16 0.9400 . ?
C18 C19 1.391(7) . ?
C18 C23 1.391(7) . ?
C19 C20 1.390(7) . ?
C19 C24 1.503(8) . ?
C20 C21 1.376(8) . ?
C20 H20 0.9400 . ?
C21 C22 1.366(9) . ?
C21 H21 0.9400 . ?
C22 C23 1.385(8) . ?
C22 H22 0.9400 . ?
C23 C25 1.506(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C27 1.534(13) . ?
C26 C28 1.560(14) . ?
C26 C29 1.575(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C26A C28A 1.512(17) . ?
C26A C27A 1.570(16) . ?
C26A C29A 1.573(17) . ?
C27A H27D 0.9700 . ?
C27A H27E 0.9700 . ?
C27A H27F 0.9700 . ?
C28A H28D 0.9700 . ?
C28A H28E 0.9700 . ?
C28A H28F 0.9700 . ?
C29A H29D 0.9700 . ?
C29A H29E 0.9700 . ?
C29A H29F 0.9700 . ?
C30 C35 1.376(8) . ?
C30 C31 1.385(9) . ?
C30 H30 0.9400 . ?
C31 C32 1.374(10) . ?
C31 H31 0.9400 . ?
C32 C33 1.366(10) . ?
C32 H32 0.9400 . ?
C33 C34 1.381(9) . ?
C33 H33 0.9400 . ?
C34 C35 1.367(8) . ?
C34 H34 0.9400 . ?
C36 C39 1.388(7) . ?
C37 C38 1.382(8) . ?
C37 H37 0.9400 . ?
C38 C47 1.504(8) . ?
C41 C42 1.384(7) . ?
C41 C46 1.392(8) . ?
C42 C43 1.391(8) . ?
C42 H42 0.9400 . ?
C43 C44 1.405(8) . ?
C43 H43 0.9400 . ?
C44 C45 1.393(7) . ?
C44 C55 1.538(8) . ?
C45 C46 1.392(7) . ?
C45 H45 0.9400 . ?
C47 C48 1.381(9) . ?
C47 C52 1.382(8) . ?
C48 C49 1.402(9) . ?
C48 C53 1.495(10) . ?
C49 C50 1.356(11) . ?
C49 H49 0.9400 . ?
C50 C51 1.354(10) . ?
C50 H50 0.9400 . ?
C51 C52 1.400(9) . ?
C51 H51 0.9400 . ?
C52 C54 1.499(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 C57 1.523(9) . ?
C55 C56 1.528(9) . ?
C55 C58 1.547(10) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 C64 1.389(7) . ?
C59 C60 1.392(7) . ?
C60 C61 1.385(8) . ?
C60 H60 0.9400 . ?
C61 C62 1.385(9) . ?
C61 H61 0.9400 . ?
C62 C63 1.386(8) . ?
C62 H62 0.9400 . ?
C63 C64 1.392(7) . ?
C63 H63 0.9400 . ?
C65 C68 1.395(7) . ?
C66 C67 1.385(7) . ?
C66 H66 0.9400 . ?
C67 C76 1.489(7) . ?
C70 C71 1.374(8) . ?
C70 C75 1.376(8) . ?
C71 C72 1.381(8) . ?
C71 H71 0.9400 . ?
C72 C73 1.381(8) . ?
C72 H72 0.9400 . ?
C73 C74 1.392(8) . ?
C73 C84 1.52(2) . ?
C73 C84A 1.56(2) . ?
C74 C75 1.393(8) . ?
C74 H74 0.9400 . ?
C75 H75 0.9400 . ?
C76 C81 1.380(8) . ?
C76 C77 1.416(8) . ?
C77 C78 1.408(8) . ?
C77 C82 1.470(9) . ?
C78 C79 1.373(10) . ?
C78 H78 0.9400 . ?
C79 C80 1.363(10) . ?
C79 H79 0.9400 . ?
C80 C81 1.400(8) . ?
C80 H80 0.9400 . ?
C81 C83 1.509(9) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C84 C87 1.480(15) . ?
C84 C86 1.547(16) . ?
C84 C85 1.576(16) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 H85C 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C84A C86A 1.529(15) . ?
C84A C87A 1.551(16) . ?
C84A C85A 1.551(16) . ?
C85A H85D 0.9700 . ?
C85A H85E 0.9700 . ?
C85A H85F 0.9700 . ?
C86A H86D 0.9700 . ?
C86A H86E 0.9700 . ?
C86A H86F 0.9700 . ?
C87A H87D 0.9700 . ?
C87A H87E 0.9700 . ?
C87A H87F 0.9700 . ?
Cl1 C88 1.732(11) . ?
Cl2 C88 1.626(12) . ?
Cl3 C88 1.795(13) . ?
C88 H88 0.9900 . ?

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
C69 Ir1 C40 102.9(2) . . ?
C69 Ir1 C11 101.04(19) . . ?
C40 Ir1 C11 100.5(2) . . ?
C69 Ir1 C59 78.5(2) . . ?
C40 Ir1 C59 166.8(2) . . ?
C11 Ir1 C59 92.0(2) . . ?
C69 Ir1 C46 91.43(19) . . ?
C40 Ir1 C46 78.2(2) . . ?
C11 Ir1 C46 167.39(19) . . ?
C59 Ir1 C46 88.6(2) . . ?
C69 Ir1 C17 172.0(2) . . ?
C40 Ir1 C17 85.0(2) . . ?
C11 Ir1 C17 78.38(19) . . ?
C59 Ir1 C17 93.5(2) . . ?
C46 Ir1 C17 89.0(2) . . ?
C7 N1 C11 110.5(4) . . ?
C7 N1 C6 121.7(4) . . ?
C11 N1 C6 127.6(4) . . ?
C7 N2 C8 112.2(4) . . ?
C10 N3 C9 112.6(4) . . ?
C11 N4 C10 111.7(4) . . ?
C11 N4 C12 117.5(4) . . ?
C10 N4 C12 130.8(4) . . ?
C40 N5 C36 110.0(4) . . ?
C40 N5 C35 126.6(4) . . ?
C36 N5 C35 122.8(4) . . ?
C36 N6 C37 112.4(5) . . ?
C39 N7 C38 113.1(5) . . ?
C39 N8 C40 110.4(4) . . ?
C39 N8 C41 132.9(4) . . ?
C40 N8 C41 116.5(4) . . ?
C65 N9 C69 110.6(4) . . ?
C65 N9 C64 132.2(4) . . ?
C69 N9 C64 116.9(4) . . ?
C65 N10 C66 113.0(4) . . ?
C68 N11 C67 113.6(4) . . ?
C69 N12 C68 110.3(4) . . ?
C69 N12 C70 128.3(4) . . ?
C68 N12 C70 121.3(4) . . ?
C6 C1 C2 119.3(6) . . ?
C6 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
C3 C2 C1 120.5(6) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 120.2(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.0(6) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C1 C6 C5 121.0(5) . . ?
C1 C6 N1 120.0(5) . . ?
C5 C6 N1 118.4(5) . . ?
N2 C7 N1 128.4(5) . . ?
N2 C7 C10 124.2(5) . . ?
N1 C7 C10 107.4(4) . . ?
N2 C8 C9 124.5(5) . . ?
N2 C8 H8 117.8 . . ?
C9 C8 H8 117.8 . . ?
N3 C9 C8 122.6(5) . . ?
N3 C9 C18 117.2(4) . . ?
C8 C9 C18 120.3(5) . . ?
N3 C10 N4 130.1(5) . . ?
N3 C10 C7 124.0(5) . . ?
N4 C10 C7 105.9(4) . . ?
N4 C11 N1 104.5(4) . . ?
N4 C11 Ir1 116.0(3) . . ?
N1 C11 Ir1 139.5(3) . . ?
C13 C12 C17 124.2(5) . . ?
C13 C12 N4 122.9(5) . . ?
C17 C12 N4 112.9(4) . . ?
C12 C13 C14 117.8(5) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C15 C14 C13 121.2(6) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 118.1(6) . . ?
C14 C15 C26A 122.5(6) . . ?
C16 C15 C26A 119.3(6) . . ?
C14 C15 C26 122.5(6) . . ?
C16 C15 C26 119.3(6) . . ?
C17 C16 C15 123.6(6) . . ?
C17 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C16 C17 C12 115.1(5) . . ?
C16 C17 Ir1 129.6(4) . . ?
C12 C17 Ir1 115.2(4) . . ?
C19 C18 C23 120.8(5) . . ?
C19 C18 C9 119.1(5) . . ?
C23 C18 C9 120.0(5) . . ?
C20 C19 C18 118.6(5) . . ?
C20 C19 C24 119.9(5) . . ?
C18 C19 C24 121.5(5) . . ?
C21 C20 C19 121.1(6) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 119.4(6) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 121.6(6) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C18 118.5(5) . . ?
C22 C23 C25 118.8(6) . . ?
C18 C23 C25 122.7(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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C15 112.9(10) . . ?
C27 C26 C28 108.3(10) . . ?
C15 C26 C28 106.8(9) . . ?
C27 C26 C29 111.0(12) . . ?
C15 C26 C29 108.3(10) . . ?
C28 C26 C29 109.3(9) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28A C26A C15 102.8(14) . . ?
C28A C26A C27A 115.5(14) . . ?
C15 C26A C27A 109.3(13) . . ?
C28A C26A C29A 110.2(14) . . ?
C15 C26A C29A 112.7(15) . . ?
C27A C26A C29A 106.5(15) . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C26A C29A H29D 109.5 . . ?
C26A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C26A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C35 C30 C31 119.5(7) . . ?
C35 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 118.8(7) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C33 C32 C31 121.7(7) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 119.2(7) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 119.7(6) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C30 121.0(6) . . ?
C34 C35 N5 119.9(5) . . ?
C30 C35 N5 119.0(5) . . ?
N6 C36 N5 128.0(5) . . ?
N6 C36 C39 124.5(5) . . ?
N5 C36 C39 107.5(5) . . ?
N6 C37 C38 124.0(6) . . ?
N6 C37 H37 118.0 . . ?
C38 C37 H37 118.0 . . ?
N7 C38 C37 122.3(5) . . ?
N7 C38 C47 117.7(5) . . ?
C37 C38 C47 119.9(5) . . ?
N7 C39 N8 129.7(5) . . ?
N7 C39 C36 123.6(5) . . ?
N8 C39 C36 106.6(5) . . ?
N5 C40 N8 105.5(4) . . ?
N5 C40 Ir1 137.9(4) . . ?
N8 C40 Ir1 116.4(4) . . ?
C42 C41 C46 124.2(5) . . ?
C42 C41 N8 122.4(5) . . ?
C46 C41 N8 113.2(5) . . ?
C41 C42 C43 117.7(6) . . ?
C41 C42 H42 121.1 . . ?
C43 C42 H42 121.1 . . ?
C42 C43 C44 121.3(5) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C45 C44 C43 117.5(5) . . ?
C45 C44 C55 119.9(6) . . ?
C43 C44 C55 122.6(5) . . ?
C46 C45 C44 123.7(5) . . ?
C46 C45 H45 118.1 . . ?
C44 C45 H45 118.1 . . ?
C45 C46 C41 115.5(5) . . ?
C45 C46 Ir1 128.5(4) . . ?
C41 C46 Ir1 115.4(4) . . ?
C48 C47 C52 121.1(6) . . ?
C48 C47 C38 121.0(6) . . ?
C52 C47 C38 117.9(5) . . ?
C47 C48 C49 117.8(7) . . ?
C47 C48 C53 120.7(6) . . ?
C49 C48 C53 121.4(7) . . ?
C50 C49 C48 121.7(7) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C51 C50 C49 119.8(7) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 121.0(7) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C47 C52 C51 118.6(6) . . ?
C47 C52 C54 122.1(6) . . ?
C51 C52 C54 119.3(6) . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C56 109.3(6) . . ?
C57 C55 C44 112.5(6) . . ?
C56 C55 C44 110.4(6) . . ?
C57 C55 C58 107.4(6) . . ?
C56 C55 C58 109.4(7) . . ?
C44 C55 C58 107.8(6) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C64 C59 C60 115.3(5) . . ?
C64 C59 Ir1 115.5(4) . . ?
C60 C59 Ir1 129.0(4) . . ?
C61 C60 C59 122.0(5) . . ?
C61 C60 H60 119.0 . . ?
C59 C60 H60 119.0 . . ?
C60 C61 C62 120.6(6) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C61 C62 C63 119.7(6) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C62 C63 C64 117.8(5) . . ?
C62 C63 H63 121.1 . . ?
C64 C63 H63 121.1 . . ?
C59 C64 C63 124.5(5) . . ?
C59 C64 N9 113.1(5) . . ?
C63 C64 N9 122.3(5) . . ?
N10 C65 N9 130.8(5) . . ?
N10 C65 C68 122.9(5) . . ?
N9 C65 C68 106.3(4) . . ?
N10 C66 C67 124.4(5) . . ?
N10 C66 H66 117.8 . . ?
C67 C66 H66 117.8 . . ?
N11 C67 C66 121.5(5) . . ?
N11 C67 C76 114.8(5) . . ?
C66 C67 C76 123.7(5) . . ?
N11 C68 N12 127.8(5) . . ?
N11 C68 C65 124.6(5) . . ?
N12 C68 C65 107.5(4) . . ?
N12 C69 N9 105.3(4) . . ?
N12 C69 Ir1 139.0(4) . . ?
N9 C69 Ir1 115.6(3) . . ?
C71 C70 C75 120.3(5) . . ?
C71 C70 N12 119.7(5) . . ?
C75 C70 N12 119.7(5) . . ?
C70 C71 C72 119.6(6) . . ?
C70 C71 H71 120.2 . . ?
C72 C71 H71 120.2 . . ?
C73 C72 C71 122.0(6) . . ?
C73 C72 H72 119.0 . . ?
C71 C72 H72 119.0 . . ?
C72 C73 C74 117.5(5) . . ?
C72 C73 C84 124.6(8) . . ?
C74 C73 C84 117.4(8) . . ?
C72 C73 C84A 115.9(8) . . ?
C74 C73 C84A 126.3(8) . . ?
C73 C74 C75 121.2(6) . . ?
C73 C74 H74 119.4 . . ?
C75 C74 H74 119.4 . . ?
C70 C75 C74 119.4(6) . . ?
C70 C75 H75 120.3 . . ?
C74 C75 H75 120.3 . . ?
C81 C76 C77 121.4(5) . . ?
C81 C76 C67 120.6(5) . . ?
C77 C76 C67 117.8(5) . . ?
C78 C77 C76 117.6(6) . . ?
C78 C77 C82 120.3(6) . . ?
C76 C77 C82 122.1(5) . . ?
C79 C78 C77 120.5(7) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C80 C79 C78 120.9(6) . . ?
C80 C79 H79 119.5 . . ?
C78 C79 H79 119.5 . . ?
C79 C80 C81 120.9(7) . . ?
C79 C80 H80 119.6 . . ?
C81 C80 H80 119.6 . . ?
C76 C81 C80 118.6(6) . . ?
C76 C81 C83 123.0(5) . . ?
C80 C81 C83 118.3(6) . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C87 C84 C73 105.7(13) . . ?
C87 C84 C86 111.3(16) . . ?
C73 C84 C86 111.2(15) . . ?
C87 C84 C85 106.1(15) . . ?
C73 C84 C85 116.1(13) . . ?
C86 C84 C85 106.4(14) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86A C84A C87A 109.2(14) . . ?
C86A C84A C85A 111.5(14) . . ?
C87A C84A C85A 108.8(14) . . ?
C86A C84A C73 112.5(12) . . ?
C87A C84A C73 109.7(12) . . ?
C85A C84A C73 105.0(14) . . ?
C84A C85A H85D 109.5 . . ?
C84A C85A H85E 109.5 . . ?
H85D C85A H85E 109.5 . . ?
C84A C85A H85F 109.5 . . ?
H85D C85A H85F 109.5 . . ?
H85E C85A H85F 109.5 . . ?
C84A C86A H86D 109.5 . . ?
C84A C86A H86E 109.5 . . ?
H86D C86A H86E 109.5 . . ?
C84A C86A H86F 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
C84A C87A H87D 109.5 . . ?
C84A C87A H87E 109.5 . . ?
H87D C87A H87E 109.5 . . ?
C84A C87A H87F 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?
Cl2 C88 Cl1 113.7(8) . . ?
Cl2 C88 Cl3 114.3(7) . . ?
Cl1 C88 Cl3 104.1(6) . . ?
Cl2 C88 H88 108.2 . . ?
Cl1 C88 H88 108.2 . . ?
Cl3 C88 H88 108.2 . . ?

_refine_diff_density_max         1.218
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.113



####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2247210'
loop_
_audit_author_name
_audit_author_address
'Jie Yan'
;City University of Hong Kong
China
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87.50 H81.50 Cl1.50 Ir N12'
_chemical_formula_weight         1546.52

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'
Ir Ir -1.4442 7.9887 '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'

_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                   12.6526(3)
_cell_length_b                   13.7670(3)
_cell_length_c                   23.4032(5)
_cell_angle_alpha                78.0520(10)
_cell_angle_beta                 77.4920(10)
_cell_angle_gamma                78.4340(10)
_cell_volume                     3841.54(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.09

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             1586
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.843
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6501
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90155
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.162
_diffrn_reflns_theta_max         26.438
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15757
_reflns_number_gt                13574
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0446P)²+2.8591P] 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         15757
_refine_ls_number_parameters     1012
_refine_ls_number_restraints     357
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.030
_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 0.57859(2) 0.65523(2) 0.75126(2) 0.02367(5) Uani 1 1 d . . . . .
N1 N 0.7727(2) 0.7481(2) 0.73564(14) 0.0291(7) Uani 1 1 d . . . . .
N2 N 0.9243(3) 0.8381(3) 0.72914(17) 0.0428(9) Uani 1 1 d . . . . .
N3 N 0.7630(3) 0.9438(2) 0.81165(14) 0.0310(7) Uani 1 1 d . . . . .
N4 N 0.6509(2) 0.8278(2) 0.79919(13) 0.0246(6) Uani 1 1 d . . . . .
N5 N 0.4319(2) 0.6010(2) 0.86186(12) 0.0245(6) Uani 1 1 d . . . . .
N6 N 0.2842(3) 0.5402(2) 0.93889(13) 0.0319(7) Uani 1 1 d . . . . .
N7 N 0.1525(2) 0.6956(2) 0.87011(14) 0.0303(7) Uani 1 1 d . . . . .
N8 N 0.3306(2) 0.7185(2) 0.80916(13) 0.0259(6) Uani 1 1 d . . . . .
N9 N 0.5386(3) 0.8143(2) 0.63469(13) 0.0289(7) Uani 1 1 d . . . . .
N10 N 0.4776(3) 0.8887(2) 0.54088(15) 0.0388(8) Uani 1 1 d . . . . .
N11 N 0.3779(3) 0.7110(2) 0.56548(14) 0.0338(7) Uani 1 1 d . . . . .
N12 N 0.4631(2) 0.6790(2) 0.65313(13) 0.0267(6) Uani 1 1 d . . . . .
C1 C 0.7308(3) 0.6157(3) 0.69880(18) 0.0349(9) Uani 1 1 d . . . . .
C2 C 0.7654(4) 0.5414(4) 0.6635(2) 0.0652(16) Uani 1 1 d . . . . .
H2 H 0.715434 0.500771 0.661240 0.078 Uiso 1 1 calc R U . . .
C3 C 0.8708(5) 0.5256(5) 0.6317(3) 0.106(3) Uani 1 1 d . . . . .
H3 H 0.891460 0.473963 0.608800 0.127 Uiso 1 1 calc R U . . .
C4 C 0.9466(5) 0.5844(5) 0.6330(3) 0.098(3) Uani 1 1 d . . . . .
H4 H 1.018023 0.573010 0.610939 0.118 Uiso 1 1 calc R U . . .
C5 C 0.9170(4) 0.6599(4) 0.6669(2) 0.0629(16) Uani 1 1 d . . . . .
H5 H 0.967083 0.701085 0.668218 0.075 Uiso 1 1 calc R U . . .
C6 C 0.8112(3) 0.6729(3) 0.69882(18) 0.0367(9) Uani 1 1 d . . . . .
C7 C 0.8234(3) 0.8185(3) 0.74874(18) 0.0334(9) Uani 1 1 d . . . . .
C8 C 0.9418(3) 0.9141(3) 0.7521(2) 0.0462(11) Uani 1 1 d . . . . .
H8 H 1.011608 0.933243 0.740382 0.055 Uiso 1 1 calc R U . . .
C9 C 0.8650(3) 0.9666(3) 0.79175(18) 0.0337(9) Uani 1 1 d . . . . .
C10 C 0.7461(3) 0.8700(3) 0.78883(16) 0.0265(8) Uani 1 1 d . . . . .
C11 C 0.6652(3) 0.7539(3) 0.76534(15) 0.0242(7) Uani 1 1 d . . . . .
C12 C 0.5595(3) 0.8533(3) 0.84510(15) 0.0239(7) Uani 1 1 d . . . . .
C13 C 0.5111(3) 0.9522(3) 0.84574(17) 0.0306(8) Uani 1 1 d . . . . .
H13 H 0.532639 1.002741 0.814030 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4310(3) 0.9766(3) 0.89318(17) 0.0320(8) Uani 1 1 d . . . . .
H14 H 0.398659 1.044327 0.893312 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3968(3) 0.9039(3) 0.94084(16) 0.0305(8) Uani 1 1 d . . . . .
C16 C 0.4463(3) 0.8049(3) 0.93839(17) 0.0312(8) Uani 1 1 d . . . . .
H16 H 0.424090 0.753798 0.969532 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5271(3) 0.7795(3) 0.89164(15) 0.0273(8) Uani 1 1 d . . . . .
H17 H 0.560174 0.711959 0.891442 0.033 Uiso 1 1 calc R U . . .
C18 C 0.8956(3) 1.0530(3) 0.81095(18) 0.0339(9) Uani 1 1 d . . . . .
C19 C 0.8448(3) 1.1508(3) 0.79228(18) 0.0377(9) Uani 1 1 d . . . . .
C20 C 0.8842(4) 1.2307(3) 0.8036(2) 0.0488(11) Uani 1 1 d . . . . .
H20 H 0.852336 1.297053 0.790219 0.059 Uiso 1 1 calc R U . . .
C21 C 0.9691(4) 1.2141(4) 0.8342(2) 0.0545(13) Uani 1 1 d . . . . .
H21 H 0.995848 1.268905 0.840897 0.065 Uiso 1 1 calc R U . . .
C22 C 1.0146(4) 1.1183(4) 0.8547(2) 0.0528(12) Uani 1 1 d . . . . .
H22 H 1.071049 1.107777 0.876748 0.063 Uiso 1 1 calc R U . . .
C23 C 0.9792(3) 1.0358(3) 0.8438(2) 0.0438(10) Uani 1 1 d . . . . .
C24 C 0.7499(5) 1.1716(4) 0.7600(2) 0.0631(15) Uani 1 1 d . . . . .
H24A H 0.725503 1.243608 0.751386 0.095 Uiso 1 1 calc R U . . .
H24B H 0.690165 1.139336 0.784568 0.095 Uiso 1 1 calc R U . . .
H24C H 0.772974 1.145195 0.723057 0.095 Uiso 1 1 calc R U . . .
C25 C 1.0275(4) 0.9307(4) 0.8698(3) 0.0693(16) Uani 1 1 d . . . . .
H25A H 1.067067 0.934050 0.900328 0.104 Uiso 1 1 calc R U . . .
H25B H 1.077489 0.899049 0.838709 0.104 Uiso 1 1 calc R U . . .
H25C H 0.969038 0.891615 0.887045 0.104 Uiso 1 1 calc R U . . .
C26 C 0.3122(4) 0.9299(3) 0.99531(19) 0.0458(10) Uani 0.7 1 d D U P A 1
C27 C 0.2151(6) 0.8744(7) 1.0007(3) 0.0530(18) Uani 0.7 1 d D U P A 1
H27A H 0.162631 0.885436 1.036636 0.079 Uiso 0.7 1 calc R U P A 1
H27B H 0.241842 0.802869 1.002450 0.079 Uiso 0.7 1 calc R U P A 1
H27C H 0.179727 0.899861 0.966498 0.079 Uiso 0.7 1 calc R U P A 1
C28 C 0.2740(7) 1.0410(5) 0.9933(4) 0.069(2) Uani 0.7 1 d D U P A 1
H28A H 0.220767 1.052432 1.028884 0.103 Uiso 0.7 1 calc R U P A 1
H28B H 0.240446 1.068658 0.958616 0.103 Uiso 0.7 1 calc R U P A 1
H28C H 0.336291 1.073740 0.991105 0.103 Uiso 0.7 1 calc R U P A 1
C29 C 0.3651(7) 0.8854(6) 1.0523(3) 0.0570(17) Uani 0.7 1 d D U P A 1
H29A H 0.312946 0.902056 1.087298 0.086 Uiso 0.7 1 calc R U P A 1
H29B H 0.430697 0.914038 1.049003 0.086 Uiso 0.7 1 calc R U P A 1
H29C H 0.384140 0.812895 1.055695 0.086 Uiso 0.7 1 calc R U P A 1
C26A C 0.3122(4) 0.9299(3) 0.99531(19) 0.0458(10) Uani 0.3 1 d D U P A 2
C27A C 0.2215(16) 1.0203(15) 0.9756(9) 0.078(4) Uani 0.3 1 d D U P A 2
H27D H 0.167553 1.035837 1.010191 0.117 Uiso 0.3 1 calc R U P A 2
H27E H 0.185763 1.001750 0.947671 0.117 Uiso 0.3 1 calc R U P A 2
H27F H 0.255592 1.078962 0.956817 0.117 Uiso 0.3 1 calc R U P A 2
C28A C 0.3643(18) 0.9498(19) 1.0415(9) 0.082(4) Uani 0.3 1 d D U P A 2
H28D H 0.312935 0.946751 1.078912 0.123 Uiso 0.3 1 calc R U P A 2
H28E H 0.385237 1.016134 1.029847 0.123 Uiso 0.3 1 calc R U P A 2
H28F H 0.429098 0.899562 1.046015 0.123 Uiso 0.3 1 calc R U P A 2
C29A C 0.2377(18) 0.8526(17) 1.0246(10) 0.075(4) Uani 0.3 1 d D U P A 2
H29D H 0.235285 0.839508 1.067171 0.113 Uiso 0.3 1 calc R U P A 2
H29E H 0.265886 0.790700 1.008877 0.113 Uiso 0.3 1 calc R U P A 2
H29F H 0.164294 0.878405 1.016439 0.113 Uiso 0.3 1 calc R U P A 2
C30 C 0.6198(3) 0.5533(3) 0.82516(16) 0.0257(8) Uani 1 1 d . . . . .
C31 C 0.7199(3) 0.4931(3) 0.83369(17) 0.0315(8) Uani 1 1 d . . . . .
H31 H 0.781054 0.496591 0.802705 0.038 Uiso 1 1 calc R U . . .
C32 C 0.7315(3) 0.4282(3) 0.88673(19) 0.0391(10) Uani 1 1 d . . . . .
H32 H 0.800555 0.390133 0.891429 0.047 Uiso 1 1 calc R U . . .
C33 C 0.6433(3) 0.4189(3) 0.93247(18) 0.0381(9) Uani 1 1 d . . . . .
H33 H 0.652465 0.374795 0.968182 0.046 Uiso 1 1 calc R U . . .
C34 C 0.5408(3) 0.4744(3) 0.92605(17) 0.0321(8) Uani 1 1 d . . . . .
H34 H 0.479436 0.468341 0.956656 0.038 Uiso 1 1 calc R U . . .
C35 C 0.5327(3) 0.5391(3) 0.87267(16) 0.0244(7) Uani 1 1 d . . . . .
C36 C 0.3243(3) 0.6001(3) 0.89050(15) 0.0250(7) Uani 1 1 d . . . . .
C37 C 0.1736(3) 0.5601(3) 0.95190(17) 0.0335(9) Uani 1 1 d . . . . .
H37 H 0.138105 0.520137 0.985280 0.040 Uiso 1 1 calc R U . . .
C38 C 0.1085(3) 0.6351(3) 0.91963(16) 0.0300(8) Uani 1 1 d . . . . .
C39 C 0.2601(3) 0.6748(3) 0.85743(16) 0.0271(8) Uani 1 1 d . . . . .
C40 C 0.4364(3) 0.6713(3) 0.81028(15) 0.0238(7) Uani 1 1 d . . . . .
C41 C 0.2965(3) 0.8055(3) 0.76722(15) 0.0261(8) Uani 1 1 d . . . . .
C42 C 0.2511(3) 0.7973(3) 0.72065(17) 0.0327(8) Uani 1 1 d . . . . .
H42 H 0.240914 0.734094 0.715569 0.039 Uiso 1 1 calc R U . . .
C43 C 0.2203(3) 0.8833(3) 0.68102(18) 0.0373(9) Uani 1 1 d . . . . .
H43 H 0.191013 0.876760 0.648638 0.045 Uiso 1 1 calc R U . . .
C44 C 0.2312(3) 0.9779(3) 0.68749(17) 0.0366(9) Uani 1 1 d . . . . .
C45 C 0.2746(4) 0.9837(3) 0.7363(2) 0.0448(11) Uani 1 1 d . . . . .
H45 H 0.281827 1.047081 0.742570 0.054 Uiso 1 1 calc R U . . .
C46 C 0.3076(3) 0.8985(3) 0.77600(18) 0.0381(9) Uani 1 1 d . . . . .
H46 H 0.337075 0.904390 0.808461 0.046 Uiso 1 1 calc R U . . .
C47 C -0.0136(3) 0.6521(3) 0.93523(17) 0.0305(8) Uani 1 1 d . . . . .
C48 C -0.0749(3) 0.6366(3) 0.89593(18) 0.0361(9) Uani 1 1 d . . . . .
C49 C -0.1885(3) 0.6559(3) 0.9103(2) 0.0450(11) Uani 1 1 d . . . . .
H49 H -0.230340 0.646583 0.883821 0.054 Uiso 1 1 calc R U . . .
C50 C -0.2411(3) 0.6884(3) 0.9625(2) 0.0447(11) Uani 1 1 d . . . . .
H50 H -0.318130 0.700632 0.971818 0.054 Uiso 1 1 calc R U . . .
C51 C -0.1800(3) 0.7027(3) 1.0009(2) 0.0420(10) Uani 1 1 d . . . . .
H51 H -0.216076 0.724762 1.036564 0.050 Uiso 1 1 calc R U . . .
C52 C -0.0661(3) 0.6855(3) 0.98833(18) 0.0356(9) Uani 1 1 d . . . . .
C53 C -0.0195(4) 0.5992(4) 0.8383(2) 0.0546(13) Uani 1 1 d . . . . .
H53A H -0.073780 0.580454 0.820882 0.082 Uiso 1 1 calc R U . . .
H53B H 0.036116 0.541091 0.846450 0.082 Uiso 1 1 calc R U . . .
H53C H 0.014439 0.652172 0.810930 0.082 Uiso 1 1 calc R U . . .
C54 C -0.0041(4) 0.7040(4) 1.0321(2) 0.0608(14) Uani 1 1 d . . . . .
H54A H -0.050254 0.751908 1.055810 0.091 Uiso 1 1 calc R U . . .
H54B H 0.061456 0.730807 1.010796 0.091 Uiso 1 1 calc R U . . .
H54C H 0.016368 0.641166 1.057865 0.091 Uiso 1 1 calc R U . . .
C55 C 0.1991(4) 1.0741(3) 0.6438(2) 0.0519(11) Uani 0.7 1 d D U P B 1
C56 C 0.1132(7) 1.1466(6) 0.6762(4) 0.065(2) Uani 0.7 1 d D U P B 1
H56A H 0.098004 1.209288 0.649185 0.097 Uiso 0.7 1 calc R U P B 1
H56B H 0.139861 1.159382 0.709309 0.097 Uiso 0.7 1 calc R U P B 1
H56C H 0.046455 1.117735 0.690808 0.097 Uiso 0.7 1 calc R U P B 1
C57 C 0.3051(7) 1.1204(6) 0.6161(4) 0.0607(19) Uani 0.7 1 d D U P B 1
H57A H 0.288457 1.179419 0.586697 0.091 Uiso 0.7 1 calc R U P B 1
H57B H 0.360271 1.071190 0.597321 0.091 Uiso 0.7 1 calc R U P B 1
H57C H 0.332573 1.139500 0.647101 0.091 Uiso 0.7 1 calc R U P B 1
C58 C 0.1569(7) 1.0512(6) 0.5917(3) 0.0628(18) Uani 0.7 1 d D U P B 1
H58A H 0.138828 1.113350 0.564829 0.094 Uiso 0.7 1 calc R U P B 1
H58B H 0.091943 1.019803 0.606929 0.094 Uiso 0.7 1 calc R U P B 1
H58C H 0.213441 1.005928 0.570478 0.094 Uiso 0.7 1 calc R U P B 1
C55A C 0.1991(4) 1.0741(3) 0.6438(2) 0.0519(11) Uani 0.3 1 d D U P B 2
C56A C 0.179(2) 1.1691(12) 0.6717(10) 0.081(4) Uani 0.3 1 d D U P B 2
H56D H 0.141840 1.225036 0.647006 0.121 Uiso 0.3 1 calc R U P B 2
H56E H 0.249356 1.184588 0.674691 0.121 Uiso 0.3 1 calc R U P B 2
H56F H 0.134826 1.157810 0.711003 0.121 Uiso 0.3 1 calc R U P B 2
C57A C 0.0930(15) 1.0688(16) 0.6252(10) 0.085(4) Uani 0.3 1 d D U P B 2
H57D H 0.074657 1.127737 0.596068 0.127 Uiso 0.3 1 calc R U P B 2
H57E H 0.034443 1.066538 0.659672 0.127 Uiso 0.3 1 calc R U P B 2
H57F H 0.102003 1.008681 0.607938 0.127 Uiso 0.3 1 calc R U P B 2
C58A C 0.2869(17) 1.0864(18) 0.5901(8) 0.087(5) Uani 0.3 1 d D U P B 2
H58D H 0.275700 1.155171 0.569124 0.130 Uiso 0.3 1 calc R U P B 2
H58E H 0.284223 1.040763 0.564113 0.130 Uiso 0.3 1 calc R U P B 2
H58F H 0.357985 1.071310 0.602087 0.130 Uiso 0.3 1 calc R U P B 2
C59 C 0.7127(4) 0.8733(4) 0.6012(2) 0.0508(12) Uani 1 1 d . . . . .
H59 H 0.737104 0.820750 0.579044 0.061 Uiso 1 1 calc R U . . .
C60 C 0.7804(4) 0.9418(4) 0.6000(2) 0.0630(14) Uani 1 1 d . . . . .
H60 H 0.851312 0.935932 0.576775 0.076 Uiso 1 1 calc R U . . .
C61 C 0.7442(4) 1.0180(4) 0.6325(2) 0.0533(13) Uani 1 1 d . . . . .
H61 H 0.790232 1.064353 0.631432 0.064 Uiso 1 1 calc R U . . .
C62 C 0.6424(4) 1.0267(3) 0.6662(2) 0.0500(12) Uani 1 1 d . . . . .
H62 H 0.618338 1.078928 0.688547 0.060 Uiso 1 1 calc R U . . .
C63 C 0.5735(4) 0.9594(3) 0.66792(18) 0.0394(10) Uani 1 1 d . . . . .
H63 H 0.502819 0.965707 0.691306 0.047 Uiso 1 1 calc R U . . .
C64 C 0.6095(3) 0.8836(3) 0.63523(16) 0.0303(8) Uani 1 1 d . . . . .
C65 C 0.4853(3) 0.8184(3) 0.58841(16) 0.0310(8) Uani 1 1 d . . . . .
C66 C 0.4180(4) 0.8676(3) 0.50519(18) 0.0421(10) Uani 1 1 d . . . . .
H66 H 0.408283 0.914243 0.470447 0.050 Uiso 1 1 calc R U . . .
C67 C 0.3696(3) 0.7814(3) 0.51623(17) 0.0372(9) Uani 1 1 d . . . . .
C68 C 0.4365(3) 0.7325(3) 0.60052(15) 0.0285(8) Uani 1 1 d . . . . .
C69 C 0.5251(3) 0.7279(3) 0.67579(15) 0.0268(8) Uani 1 1 d . . . . .
C70 C 0.4424(3) 0.5824(3) 0.68510(15) 0.0268(8) Uani 1 1 d . . . . .
C71 C 0.3690(3) 0.5318(3) 0.67149(17) 0.0357(9) Uani 1 1 d . . . . .
H71 H 0.333716 0.558033 0.638801 0.043 Uiso 1 1 calc R U . . .
C72 C 0.3494(3) 0.4417(3) 0.70742(17) 0.0366(9) Uani 1 1 d . . . . .
H72 H 0.299613 0.406452 0.699202 0.044 Uiso 1 1 calc R U . . .
C73 C 0.4023(3) 0.4022(3) 0.75579(16) 0.0305(8) Uani 1 1 d . . . . .
C74 C 0.4771(3) 0.4555(3) 0.76605(16) 0.0278(8) Uani 1 1 d . . . . .
H74 H 0.515470 0.427559 0.797384 0.033 Uiso 1 1 calc R U . . .
C75 C 0.4983(3) 0.5485(3) 0.73234(16) 0.0258(8) Uani 1 1 d . . . . .
C76 C 0.3097(4) 0.7578(3) 0.47336(19) 0.0435(11) Uani 1 1 d . . . . .
C77 C 0.1948(5) 0.7723(4) 0.4842(2) 0.0592(14) Uani 1 1 d . . . . .
C78 C 0.1433(6) 0.7460(4) 0.4442(3) 0.080(2) Uani 1 1 d . . . . .
H78 H 0.066308 0.754900 0.450765 0.096 Uiso 1 1 calc R U . . .
C79 C 0.2025(7) 0.7077(5) 0.3956(3) 0.085(2) Uani 1 1 d . . . . .
H79 H 0.166090 0.691723 0.368687 0.102 Uiso 1 1 calc R U . . .
C80 C 0.3145(6) 0.6924(4) 0.3858(2) 0.0763(19) Uani 1 1 d . . . . .
H80 H 0.354741 0.665050 0.352443 0.092 Uiso 1 1 calc R U . . .
C81 C 0.3690(5) 0.7171(4) 0.4250(2) 0.0570(13) Uani 1 1 d . . . . .
C82 C 0.1298(5) 0.8138(6) 0.5380(3) 0.095(2) Uani 1 1 d . . . . .
H82A H 0.052167 0.817395 0.538925 0.142 Uiso 1 1 calc R U . . .
H82B H 0.145237 0.880651 0.536445 0.142 Uiso 1 1 calc R U . . .
H82C H 0.150122 0.770196 0.573551 0.142 Uiso 1 1 calc R U . . .
C83 C 0.4917(5) 0.6968(6) 0.4144(3) 0.093(2) Uani 1 1 d . . . . .
H83A H 0.518975 0.664595 0.379651 0.140 Uiso 1 1 calc R U . . .
H83B H 0.516181 0.652770 0.448718 0.140 Uiso 1 1 calc R U . . .
H83C H 0.519415 0.759687 0.407791 0.140 Uiso 1 1 calc R U . . .
C84 C 0.3742(4) 0.3049(3) 0.79646(18) 0.0382(10) Uani 1 1 d . . . . .
C85 C 0.4289(5) 0.2800(3) 0.8511(2) 0.0585(14) Uani 1 1 d . . . . .
H85A H 0.405267 0.220405 0.876713 0.088 Uiso 1 1 calc R U . . .
H85B H 0.408275 0.336165 0.872545 0.088 Uiso 1 1 calc R U . . .
H85C H 0.508011 0.267813 0.838573 0.088 Uiso 1 1 calc R U . . .
C86 C 0.2499(4) 0.3164(4) 0.8195(2) 0.0738(17) Uani 1 1 d . . . . .
H86A H 0.232456 0.255598 0.846356 0.111 Uiso 1 1 calc R U . . .
H86B H 0.211942 0.327746 0.786248 0.111 Uiso 1 1 calc R U . . .
H86C H 0.226626 0.373196 0.840400 0.111 Uiso 1 1 calc R U . . .
C87 C 0.4101(5) 0.2184(3) 0.7620(2) 0.0683(17) Uani 1 1 d . . . . .
H87A H 0.391028 0.156945 0.787611 0.102 Uiso 1 1 calc R U . . .
H87B H 0.488829 0.210238 0.748229 0.102 Uiso 1 1 calc R U . . .
H87C H 0.373283 0.232502 0.728188 0.102 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6807(5) 0.6491(6) 0.5298(3) 0.212(4) Uani 0.5 1 d D . P . .
Cl2 Cl 0.7477(7) 0.5054(6) 0.4537(4) 0.221(4) Uani 0.5 1 d D . P . .
Cl3 Cl 0.8988(7) 0.6094(7) 0.4754(4) 0.244(4) Uani 0.5 1 d D . P . .
C88 C 0.7824(10) 0.5544(10) 0.5070(6) 0.102(5) Uani 0.5 1 d D . P . .
H88 H 0.796797 0.500997 0.541212 0.122 Uiso 0.5 1 calc R U P . .


_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 C40 2.021(4) . ?
Ir1 C69 2.023(4) . ?
Ir1 C11 2.024(3) . ?
Ir1 C30 2.080(4) . ?
Ir1 C1 2.084(4) . ?
Ir1 C75 2.110(3) . ?
N1 C7 1.379(4) . ?
N1 C11 1.381(4) . ?
N1 C6 1.427(5) . ?
N2 C7 1.321(5) . ?
N2 C8 1.346(5) . ?
N3 C10 1.313(4) . ?
N3 C9 1.351(5) . ?
N4 C11 1.376(4) . ?
N4 C10 1.393(4) . ?
N4 C12 1.439(4) . ?
N5 C40 1.381(4) . ?
N5 C36 1.382(4) . ?
N5 C35 1.425(4) . ?
N6 C36 1.323(4) . ?
N6 C37 1.350(5) . ?
N7 C39 1.314(5) . ?
N7 C38 1.362(5) . ?
N8 C40 1.369(4) . ?
N8 C39 1.390(4) . ?
N8 C41 1.440(4) . ?
N9 C65 1.381(5) . ?
N9 C69 1.381(4) . ?
N9 C64 1.438(4) . ?
N10 C65 1.322(5) . ?
N10 C66 1.346(5) . ?
N11 C68 1.327(5) . ?
N11 C67 1.352(5) . ?
N12 C68 1.370(4) . ?
N12 C69 1.373(4) . ?
N12 C70 1.429(4) . ?
C1 C2 1.391(5) . ?
C1 C6 1.405(5) . ?
C2 C3 1.378(7) . ?
C2 H2 0.9400 . ?
C3 C4 1.382(7) . ?
C3 H3 0.9400 . ?
C4 C5 1.381(7) . ?
C4 H4 0.9400 . ?
C5 C6 1.381(6) . ?
C5 H5 0.9400 . ?
C7 C10 1.392(5) . ?
C8 C9 1.391(5) . ?
C8 H8 0.9400 . ?
C9 C18 1.498(5) . ?
C12 C13 1.378(5) . ?
C12 C17 1.379(5) . ?
C13 C14 1.380(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.392(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.389(5) . ?
C15 C26A 1.531(5) . ?
C15 C26 1.531(5) . ?
C16 C17 1.377(5) . ?
C16 H16 0.9400 . ?
C17 H17 0.9400 . ?
C18 C23 1.394(6) . ?
C18 C19 1.395(6) . ?
C19 C20 1.389(6) . ?
C19 C24 1.504(6) . ?
C20 C21 1.372(7) . ?
C20 H20 0.9400 . ?
C21 C22 1.362(7) . ?
C21 H21 0.9400 . ?
C22 C23 1.389(6) . ?
C22 H22 0.9400 . ?
C23 C25 1.510(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C28 1.503(8) . ?
C26 C27 1.542(8) . ?
C26 C29 1.577(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C26A C28A 1.477(15) . ?
C26A C29A 1.520(15) . ?
C26A C27A 1.580(14) . ?
C27A H27D 0.9700 . ?
C27A H27E 0.9700 . ?
C27A H27F 0.9700 . ?
C28A H28D 0.9700 . ?
C28A H28E 0.9700 . ?
C28A H28F 0.9700 . ?
C29A H29D 0.9700 . ?
C29A H29E 0.9700 . ?
C29A H29F 0.9700 . ?
C30 C31 1.397(5) . ?
C30 C35 1.399(5) . ?
C31 C32 1.388(5) . ?
C31 H31 0.9400 . ?
C32 C33 1.375(6) . ?
C32 H32 0.9400 . ?
C33 C34 1.389(5) . ?
C33 H33 0.9400 . ?
C34 C35 1.387(5) . ?
C34 H34 0.9400 . ?
C36 C39 1.387(5) . ?
C37 C38 1.386(5) . ?
C37 H37 0.9400 . ?
C38 C47 1.490(5) . ?
C41 C42 1.371(5) . ?
C41 C46 1.376(5) . ?
C42 C43 1.389(5) . ?
C42 H42 0.9400 . ?
C43 C44 1.379(6) . ?
C43 H43 0.9400 . ?
C44 C45 1.392(6) . ?
C44 C55A 1.539(5) . ?
C44 C55 1.539(5) . ?
C45 C46 1.390(5) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C47 C48 1.397(5) . ?
C47 C52 1.398(5) . ?
C48 C49 1.386(6) . ?
C48 C53 1.518(6) . ?
C49 C50 1.375(6) . ?
C49 H49 0.9400 . ?
C50 C51 1.370(6) . ?
C50 H50 0.9400 . ?
C51 C52 1.388(5) . ?
C51 H51 0.9400 . ?
C52 C54 1.505(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 C56 1.508(8) . ?
C55 C58 1.542(8) . ?
C55 C57 1.556(8) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C55A C58A 1.492(15) . ?
C55A C57A 1.517(15) . ?
C55A C56A 1.535(15) . ?
C56A H56D 0.9700 . ?
C56A H56E 0.9700 . ?
C56A H56F 0.9700 . ?
C57A H57D 0.9700 . ?
C57A H57E 0.9700 . ?
C57A H57F 0.9700 . ?
C58A H58D 0.9700 . ?
C58A H58E 0.9700 . ?
C58A H58F 0.9700 . ?
C59 C64 1.372(6) . ?
C59 C60 1.389(6) . ?
C59 H59 0.9400 . ?
C60 C61 1.369(7) . ?
C60 H60 0.9400 . ?
C61 C62 1.354(7) . ?
C61 H61 0.9400 . ?
C62 C63 1.382(6) . ?
C62 H62 0.9400 . ?
C63 C64 1.368(5) . ?
C63 H63 0.9400 . ?
C65 C68 1.392(5) . ?
C66 C67 1.396(5) . ?
C66 H66 0.9400 . ?
C67 C76 1.500(5) . ?
C70 C71 1.389(5) . ?
C70 C75 1.390(5) . ?
C71 C72 1.381(5) . ?
C71 H71 0.9400 . ?
C72 C73 1.398(5) . ?
C72 H72 0.9400 . ?
C73 C74 1.394(5) . ?
C73 C84 1.531(5) . ?
C74 C75 1.400(5) . ?
C74 H74 0.9400 . ?
C76 C81 1.373(7) . ?
C76 C77 1.400(7) . ?
C77 C78 1.389(7) . ?
C77 C82 1.500(8) . ?
C78 C79 1.360(9) . ?
C78 H78 0.9400 . ?
C79 C80 1.364(9) . ?
C79 H79 0.9400 . ?
C80 C81 1.389(7) . ?
C80 H80 0.9400 . ?
C81 C83 1.495(8) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C84 C87 1.515(6) . ?
C84 C85 1.529(6) . ?
C84 C86 1.536(7) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 H85C 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
Cl1 C88 1.720(12) . ?
Cl2 C88 1.705(12) . ?
Cl3 C88 1.742(12) . ?
C88 H88 0.9900 . ?

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
C40 Ir1 C69 99.86(14) . . ?
C40 Ir1 C11 104.93(13) . . ?
C69 Ir1 C11 101.65(14) . . ?
C40 Ir1 C30 78.63(14) . . ?
C69 Ir1 C30 166.89(13) . . ?
C11 Ir1 C30 91.27(13) . . ?
C40 Ir1 C1 170.68(14) . . ?
C69 Ir1 C1 87.72(15) . . ?
C11 Ir1 C1 78.57(14) . . ?
C30 Ir1 C1 92.76(15) . . ?
C40 Ir1 C75 79.15(13) . . ?
C69 Ir1 C75 77.89(14) . . ?
C11 Ir1 C75 175.89(14) . . ?
C30 Ir1 C75 89.07(13) . . ?
C1 Ir1 C75 97.32(14) . . ?
C7 N1 C11 111.0(3) . . ?
C7 N1 C6 132.1(3) . . ?
C11 N1 C6 116.9(3) . . ?
C7 N2 C8 111.7(3) . . ?
C10 N3 C9 112.8(3) . . ?
C11 N4 C10 110.3(3) . . ?
C11 N4 C12 127.7(3) . . ?
C10 N4 C12 121.5(3) . . ?
C40 N5 C36 110.3(3) . . ?
C40 N5 C35 116.8(3) . . ?
C36 N5 C35 132.6(3) . . ?
C36 N6 C37 112.0(3) . . ?
C39 N7 C38 113.0(3) . . ?
C40 N8 C39 110.0(3) . . ?
C40 N8 C41 125.8(3) . . ?
C39 N8 C41 124.0(3) . . ?
C65 N9 C69 110.1(3) . . ?
C65 N9 C64 124.0(3) . . ?
C69 N9 C64 125.4(3) . . ?
C65 N10 C66 112.5(3) . . ?
C68 N11 C67 113.3(3) . . ?
C68 N12 C69 111.5(3) . . ?
C68 N12 C70 131.3(3) . . ?
C69 N12 C70 117.1(3) . . ?
C2 C1 C6 114.7(4) . . ?
C2 C1 Ir1 130.0(3) . . ?
C6 C1 Ir1 115.3(3) . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 121.0(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 117.7(4) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C5 C6 C1 124.8(4) . . ?
C5 C6 N1 122.2(3) . . ?
C1 C6 N1 113.0(3) . . ?
N2 C7 N1 129.9(4) . . ?
N2 C7 C10 123.5(3) . . ?
N1 C7 C10 106.6(3) . . ?
N2 C8 C9 125.3(4) . . ?
N2 C8 H8 117.3 . . ?
C9 C8 H8 117.3 . . ?
N3 C9 C8 121.6(3) . . ?
N3 C9 C18 119.5(3) . . ?
C8 C9 C18 118.8(3) . . ?
N3 C10 C7 125.1(3) . . ?
N3 C10 N4 128.1(3) . . ?
C7 C10 N4 106.9(3) . . ?
N4 C11 N1 105.2(3) . . ?
N4 C11 Ir1 138.5(3) . . ?
N1 C11 Ir1 116.2(2) . . ?
C13 C12 C17 119.8(3) . . ?
C13 C12 N4 120.3(3) . . ?
C17 C12 N4 119.6(3) . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 121.9(3) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 116.9(3) . . ?
C16 C15 C26A 120.3(3) . . ?
C14 C15 C26A 122.7(3) . . ?
C16 C15 C26 120.3(3) . . ?
C14 C15 C26 122.7(3) . . ?
C17 C16 C15 121.9(3) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C12 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
C23 C18 C19 120.5(4) . . ?
C23 C18 C9 119.9(4) . . ?
C19 C18 C9 119.4(4) . . ?
C20 C19 C18 118.6(4) . . ?
C20 C19 C24 119.5(4) . . ?
C18 C19 C24 121.9(4) . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 121.2(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 118.5(4) . . ?
C22 C23 C25 119.8(4) . . ?
C18 C23 C25 121.6(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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C15 113.5(4) . . ?
C28 C26 C27 111.2(6) . . ?
C15 C26 C27 107.7(4) . . ?
C28 C26 C29 109.1(5) . . ?
C15 C26 C29 108.3(4) . . ?
C27 C26 C29 106.8(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28A C26A C29A 107.8(14) . . ?
C28A C26A C15 111.8(10) . . ?
C29A C26A C15 115.8(10) . . ?
C28A C26A C27A 112.5(13) . . ?
C29A C26A C27A 98.3(13) . . ?
C15 C26A C27A 109.8(8) . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C26A C29A H29D 109.5 . . ?
C26A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C26A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C31 C30 C35 114.8(3) . . ?
C31 C30 Ir1 130.0(3) . . ?
C35 C30 Ir1 115.1(3) . . ?
C32 C31 C30 121.7(4) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C33 C32 C31 120.9(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 117.3(4) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C34 C35 C30 125.0(3) . . ?
C34 C35 N5 121.9(3) . . ?
C30 C35 N5 113.0(3) . . ?
N6 C36 N5 129.4(3) . . ?
N6 C36 C39 123.9(3) . . ?
N5 C36 C39 106.7(3) . . ?
N6 C37 C38 124.8(3) . . ?
N6 C37 H37 117.6 . . ?
C38 C37 H37 117.6 . . ?
N7 C38 C37 121.7(3) . . ?
N7 C38 C47 115.8(3) . . ?
C37 C38 C47 122.5(3) . . ?
N7 C39 C36 124.7(3) . . ?
N7 C39 N8 128.2(3) . . ?
C36 C39 N8 107.1(3) . . ?
N8 C40 N5 105.8(3) . . ?
N8 C40 Ir1 136.8(3) . . ?
N5 C40 Ir1 115.3(2) . . ?
C42 C41 C46 120.3(3) . . ?
C42 C41 N8 121.5(3) . . ?
C46 C41 N8 118.2(3) . . ?
C41 C42 C43 119.4(4) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 122.3(4) . . ?
C44 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
C43 C44 C45 116.6(4) . . ?
C43 C44 C55A 123.3(4) . . ?
C45 C44 C55A 120.1(4) . . ?
C43 C44 C55 123.3(4) . . ?
C45 C44 C55 120.1(4) . . ?
C46 C45 C44 122.1(4) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C41 C46 C45 119.2(4) . . ?
C41 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C48 C47 C52 120.4(4) . . ?
C48 C47 C38 119.6(3) . . ?
C52 C47 C38 120.0(3) . . ?
C49 C48 C47 118.8(4) . . ?
C49 C48 C53 120.0(4) . . ?
C47 C48 C53 121.3(4) . . ?
C50 C49 C48 121.3(4) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C51 C50 C49 119.3(4) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C50 C51 C52 121.7(4) . . ?
C50 C51 H51 119.1 . . ?
C52 C51 H51 119.1 . . ?
C51 C52 C47 118.5(4) . . ?
C51 C52 C54 118.9(4) . . ?
C47 C52 C54 122.6(4) . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C44 109.8(4) . . ?
C56 C55 C58 110.1(6) . . ?
C44 C55 C58 112.0(4) . . ?
C56 C55 C57 111.0(6) . . ?
C44 C55 C57 107.3(4) . . ?
C58 C55 C57 106.4(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C58A C55A C57A 109.5(14) . . ?
C58A C55A C56A 107.4(14) . . ?
C57A C55A C56A 107.2(13) . . ?
C58A C55A C44 111.0(9) . . ?
C57A C55A C44 109.4(8) . . ?
C56A C55A C44 112.1(9) . . ?
C55A C56A H56D 109.5 . . ?
C55A C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C55A C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C55A C57A H57D 109.5 . . ?
C55A C57A H57E 109.5 . . ?
H57D C57A H57E 109.5 . . ?
C55A C57A H57F 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C55A C58A H58D 109.5 . . ?
C55A C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
C55A C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C64 C59 C60 118.9(4) . . ?
C64 C59 H59 120.6 . . ?
C60 C59 H59 120.6 . . ?
C61 C60 C59 120.1(5) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C62 C61 C60 120.2(4) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C63 120.6(4) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C64 C63 C62 119.2(4) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
C63 C64 C59 121.0(4) . . ?
C63 C64 N9 120.5(4) . . ?
C59 C64 N9 118.5(3) . . ?
N10 C65 N9 129.0(3) . . ?
N10 C65 C68 123.9(3) . . ?
N9 C65 C68 107.2(3) . . ?
N10 C66 C67 124.5(4) . . ?
N10 C66 H66 117.8 . . ?
C67 C66 H66 117.8 . . ?
N11 C67 C66 121.8(4) . . ?
N11 C67 C76 115.4(3) . . ?
C66 C67 C76 122.7(4) . . ?
N11 C68 N12 129.7(3) . . ?
N11 C68 C65 124.0(3) . . ?
N12 C68 C65 106.3(3) . . ?
N12 C69 N9 104.9(3) . . ?
N12 C69 Ir1 116.6(2) . . ?
N9 C69 Ir1 138.3(3) . . ?
C71 C70 C75 124.6(3) . . ?
C71 C70 N12 122.4(3) . . ?
C75 C70 N12 112.9(3) . . ?
C72 C71 C70 118.0(3) . . ?
C72 C71 H71 121.0 . . ?
C70 C71 H71 121.0 . . ?
C71 C72 C73 121.1(3) . . ?
C71 C72 H72 119.4 . . ?
C73 C72 H72 119.4 . . ?
C74 C73 C72 117.9(3) . . ?
C74 C73 C84 122.4(3) . . ?
C72 C73 C84 119.6(3) . . ?
C73 C74 C75 123.7(3) . . ?
C73 C74 H74 118.2 . . ?
C75 C74 H74 118.2 . . ?
C70 C75 C74 114.6(3) . . ?
C70 C75 Ir1 115.0(2) . . ?
C74 C75 Ir1 129.3(3) . . ?
C81 C76 C77 120.5(4) . . ?
C81 C76 C67 119.1(4) . . ?
C77 C76 C67 120.4(4) . . ?
C78 C77 C76 118.1(6) . . ?
C78 C77 C82 121.3(6) . . ?
C76 C77 C82 120.6(4) . . ?
C79 C78 C77 121.1(6) . . ?
C79 C78 H78 119.4 . . ?
C77 C78 H78 119.4 . . ?
C78 C79 C80 120.5(5) . . ?
C78 C79 H79 119.8 . . ?
C80 C79 H79 119.8 . . ?
C79 C80 C81 120.2(6) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 H80 119.9 . . ?
C76 C81 C80 119.6(6) . . ?
C76 C81 C83 121.1(4) . . ?
C80 C81 C83 119.2(5) . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C87 C84 C85 109.1(4) . . ?
C87 C84 C73 109.5(3) . . ?
C85 C84 C73 112.3(3) . . ?
C87 C84 C86 109.6(4) . . ?
C85 C84 C86 106.7(4) . . ?
C73 C84 C86 109.6(4) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Cl2 C88 Cl1 110.7(8) . . ?
Cl2 C88 Cl3 108.1(8) . . ?
Cl1 C88 Cl3 106.5(8) . . ?
Cl2 C88 H88 110.5 . . ?
Cl1 C88 H88 110.5 . . ?
Cl3 C88 H88 110.5 . . ?

_refine_diff_density_max         0.958
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.092



