# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_lk2
_database_code_depnum_ccdc_archive 'CCDC 2393803'
loop_
_audit_author_name
_audit_author_address
'Bezzubov S.I.'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2025-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H45 Ir N4 O2, 1.5(C H2 Cl2), 0.5[CH2Cl2]'
_chemical_formula_sum            'C57 H49 Cl4 Ir N4 O2'
_chemical_formula_weight         1156.00
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.760(2)
_cell_length_b                   14.925(2)
_cell_length_c                   15.052(3)
_cell_angle_alpha                66.747(4)
_cell_angle_beta                 67.495(4)
_cell_angle_gamma                81.271(4)
_cell_volume                     2433.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3755
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      20.58
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.696
_exptl_absorpt_coefficient_mu    3.012
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.6650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1104 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.7715.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.1432
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22410
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.277
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5507
_reflns_number_total             8494
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.650
_refine_diff_density_min         -1.852
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         8494
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0753P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1497
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-Cl4
 2.9 with sigma of 0.02
 H9A-H6
 -2.1 with sigma of 0.02
 Cl4-C56 \\sim Cl2-C56
 with sigma of 0.02
 Cl3-C01W \\sim Cl-C01W
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cl4(0.5) Cl2(0.5) C56(0.5) H56A(0.5) H56B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C34(H34A,H34B), C01W(H01A,H01B), C56(H56A,H56B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C24(H24), C19(H19), C22(H22), C27(H27), C49(H49), C31(H31), C6(H6),
 C11(H11), C40(H40), C15(H15), C42(H42), C46(H46), C20(H20), C17(H17), C53(H53),
  C21(H21), C47(H47), C38(H38), C36(H36), C14(H14), C5(H5), C39(H39), C13(H13),
 C30(H30), C37(H37), C44(H44), C12(H12), C45(H45)
5.c Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C51(H51A,H51B,H51C), C4(H4A,H4B,H4C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.58064(4) 0.48927(3) 0.22826(3) 0.03146(15) Uani 1 1 d . . . . .
Cl3 Cl 0.9863(4) 0.1260(3) 0.5094(3) 0.0891(12) Uani 1 1 d D . . . .
Cl Cl 0.9161(4) 0.2407(3) 0.3334(3) 0.0924(12) Uani 1 1 d D . . . .
O1 O 0.6984(6) 0.4110(4) 0.1385(5) 0.0336(17) Uani 1 1 d . . . . .
O2 O 0.7248(6) 0.5255(5) 0.2501(5) 0.0346(17) Uani 1 1 d . . . . .
N1 N 0.5957(7) 0.6035(5) 0.0915(6) 0.032(2) Uani 1 1 d . . . . .
N2 N 0.5298(7) 0.6853(5) -0.0369(6) 0.033(2) Uani 1 1 d . . . . .
N3 N 0.5446(6) 0.3787(5) 0.3695(6) 0.0294(19) Uani 1 1 d . . . . .
C23 C 0.8164(9) 0.7995(7) -0.0519(7) 0.039(3) Uani 1 1 d . . . . .
C18 C 0.7746(9) 0.8500(7) -0.1336(8) 0.038(3) Uani 1 1 d . . . . .
C8 C 0.5150(8) 0.6058(6) 0.0540(7) 0.029(2) Uani 1 1 d . . . . .
N4 N 0.4455(7) 0.3181(5) 0.5388(5) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.3655(9) 0.3907(7) 0.2681(7) 0.034(2) Uani 1 1 d . . . . .
H2 H 0.3753 0.3451 0.3297 0.041 Uiso 1 1 calc R U . . .
C50 C 0.5735(8) 0.2811(6) 0.4045(7) 0.032(2) Uani 1 1 d . . . . .
C24 C 0.7594(9) 0.7111(7) 0.0303(7) 0.035(3) Uani 1 1 d . . . . .
H24 H 0.7862 0.6747 0.0853 0.042 Uiso 1 1 calc R U . . .
C19 C 0.8328(11) 0.9345(8) -0.2129(8) 0.051(3) Uani 1 1 d . . . . .
H19 H 0.8048 0.9701 -0.2673 0.061 Uiso 1 1 calc R U . . .
C10 C 0.3773(8) 0.7990(7) -0.0751(7) 0.035(2) Uani 1 1 d . . . . .
C22 C 0.9115(9) 0.8346(7) -0.0536(7) 0.038(3) Uani 1 1 d . . . . .
H22 H 0.9373 0.8020 0.0027 0.045 Uiso 1 1 calc R U . . .
C52 C 0.8057(10) 0.4067(7) 0.1141(7) 0.039(3) Uani 1 1 d . . . . .
C43 C 0.5892(9) 0.0826(7) 0.5239(7) 0.042(3) Uani 1 1 d . . . . .
C27 C 0.4249(8) 0.6498(6) 0.2879(7) 0.033(2) Uani 1 1 d . . . . .
H27 H 0.4504 0.6905 0.2167 0.040 Uiso 1 1 calc R U . . .
C49 C 0.6443(8) 0.2235(7) 0.3551(7) 0.037(3) Uani 1 1 d . . . . .
H49 H 0.6865 0.2498 0.2830 0.044 Uiso 1 1 calc R U . . .
C28 C 0.3431(9) 0.6849(7) 0.3593(8) 0.037(3) Uani 1 1 d . . . . .
C33 C 0.4679(8) 0.3991(6) 0.4501(7) 0.032(2) Uani 1 1 d . . . . .
C32 C 0.4227(9) 0.4961(7) 0.4264(7) 0.035(3) Uani 1 1 d . . . . .
C31 C 0.3417(9) 0.5351(7) 0.4967(7) 0.037(3) Uani 1 1 d . . . . .
H31 H 0.3139 0.4960 0.5683 0.044 Uiso 1 1 calc R U . . .
C48 C 0.6533(9) 0.1228(6) 0.4145(8) 0.037(3) Uani 1 1 d . . . . .
C26 C 0.4710(8) 0.5544(6) 0.3191(7) 0.030(2) Uani 1 1 d . . . . .
C35 C 0.2541(9) 0.2681(6) 0.6676(7) 0.037(3) Uani 1 1 d . . . . .
C3 C 0.2714(9) 0.3808(7) 0.2456(8) 0.042(3) Uani 1 1 d . . . . .
C54 C 0.8249(10) 0.5012(7) 0.2151(7) 0.039(3) Uani 1 1 d . . . . .
C1 C 0.4435(8) 0.4637(7) 0.2041(7) 0.031(2) Uani 1 1 d . . . . .
C6 C 0.3377(9) 0.5195(7) 0.0893(7) 0.039(3) Uani 1 1 d . . . . .
H6 H 0.3291 0.5635 0.0266 0.046 Uiso 1 1 calc DR U . . .
C11 C 0.3242(10) 0.7971(9) 0.0264(8) 0.052(3) Uani 1 1 d . . . . .
H11 H 0.3411 0.7460 0.0815 0.062 Uiso 1 1 calc R U . . .
C40 C 0.2023(10) 0.2961(8) 0.5937(9) 0.048(3) Uani 1 1 d . . . . .
H40 H 0.2430 0.3353 0.5240 0.058 Uiso 1 1 calc R U . . .
C9 C 0.4612(8) 0.7222(6) -0.1018(7) 0.037(3) Uani 1 1 d . . . . .
H9A H 0.4194 0.6673 -0.0942 0.044 Uiso 1 1 calc DR U . . .
H9B H 0.5117 0.7504 -0.1750 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3508(9) 0.8746(7) -0.1542(8) 0.041(3) Uani 1 1 d . . . . .
H15 H 0.3849 0.8773 -0.2235 0.050 Uiso 1 1 calc R U . . .
C25 C 0.6666(9) 0.6828(6) 0.0253(7) 0.033(2) Uani 1 1 d . . . . .
C55 C 0.9087(9) 0.5299(8) 0.2440(8) 0.050(3) Uani 1 1 d . . . . .
H55A H 0.9095 0.6011 0.2215 0.075 Uiso 1 1 calc R U . . .
H55B H 0.9841 0.5070 0.2106 0.075 Uiso 1 1 calc R U . . .
H55C H 0.8884 0.5008 0.3193 0.075 Uiso 1 1 calc R U . . .
C42 C 0.5144(9) 0.1454(7) 0.5740(7) 0.041(3) Uani 1 1 d . . . . .
H42 H 0.4706 0.1213 0.6458 0.050 Uiso 1 1 calc R U . . .
C46 C 0.7352(10) -0.0367(7) 0.4222(9) 0.052(3) Uani 1 1 d . . . . .
H46 H 0.7836 -0.0781 0.3893 0.062 Uiso 1 1 calc R U . . .
C41 C 0.5096(8) 0.2417(7) 0.5124(7) 0.032(2) Uani 1 1 d . . . . .
C20 C 0.9264(11) 0.9666(8) -0.2143(9) 0.057(3) Uani 1 1 d . . . . .
H20 H 0.9638 1.0238 -0.2691 0.069 Uiso 1 1 calc R U . . .
C17 C 0.6763(9) 0.8192(7) -0.1359(8) 0.045(3) Uani 1 1 d . . . . .
H17 H 0.6473 0.8548 -0.1895 0.054 Uiso 1 1 calc R U . . .
C16 C 0.6245(10) 0.7347(7) -0.0560(8) 0.040(3) Uani 1 1 d . . . . .
C53 C 0.8688(9) 0.4485(7) 0.1469(8) 0.045(3) Uani 1 1 d . . . . .
H53 H 0.9488 0.4410 0.1211 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4301(9) 0.5316(6) 0.1111(7) 0.032(2) Uani 1 1 d . . . . .
C21 C 0.9697(11) 0.9138(8) -0.1324(9) 0.056(3) Uani 1 1 d . . . . .
H21 H 1.0375 0.9339 -0.1334 0.068 Uiso 1 1 calc R U . . .
C47 C 0.7277(10) 0.0591(7) 0.3681(9) 0.049(3) Uani 1 1 d . . . . .
H47 H 0.7733 0.0851 0.2968 0.059 Uiso 1 1 calc R U . . .
C38 C 0.0340(11) 0.2110(10) 0.7207(12) 0.072(4) Uani 1 1 d . . . . .
H38 H -0.0417 0.1924 0.7393 0.086 Uiso 1 1 calc R U . . .
C36 C 0.1934(10) 0.2087(7) 0.7670(8) 0.045(3) Uani 1 1 d . . . . .
H36 H 0.2280 0.1862 0.8177 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2745(10) 0.9462(8) -0.1316(9) 0.056(3) Uani 1 1 d . . . . .
H14 H 0.2568 0.9979 -0.1858 0.067 Uiso 1 1 calc R U . . .
C51 C 0.8692(9) 0.3496(8) 0.0465(8) 0.049(3) Uani 1 1 d . . . . .
H51A H 0.8458 0.2811 0.0832 0.074 Uiso 1 1 calc R U . . .
H51B H 0.9509 0.3543 0.0295 0.074 Uiso 1 1 calc R U . . .
H51C H 0.8523 0.3763 -0.0174 0.074 Uiso 1 1 calc R U . . .
C34 C 0.3666(9) 0.3046(7) 0.6441(7) 0.038(3) Uani 1 1 d . . . . .
H34A H 0.3568 0.3677 0.6536 0.045 Uiso 1 1 calc R U . . .
H34B H 0.4004 0.2580 0.6941 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2578(9) 0.4464(7) 0.1546(7) 0.042(3) Uani 1 1 d . . . . .
H5 H 0.1951 0.4412 0.1377 0.050 Uiso 1 1 calc R U . . .
C39 C 0.0939(11) 0.2678(10) 0.6205(9) 0.062(4) Uani 1 1 d . . . . .
H39 H 0.0599 0.2875 0.5694 0.074 Uiso 1 1 calc R U . . .
C13 C 0.2242(11) 0.9431(9) -0.0320(10) 0.064(4) Uani 1 1 d . . . . .
H13 H 0.1725 0.9929 -0.0175 0.077 Uiso 1 1 calc R U . . .
C30 C 0.3025(9) 0.6287(7) 0.4628(7) 0.041(3) Uani 1 1 d . . . . .
H30 H 0.2478 0.6544 0.5106 0.049 Uiso 1 1 calc R U . . .
C37 C 0.0842(11) 0.1811(10) 0.7945(10) 0.066(4) Uani 1 1 d . . . . .
H37 H 0.0432 0.1415 0.8639 0.079 Uiso 1 1 calc R U . . .
C44 C 0.6001(10) -0.0171(8) 0.5785(9) 0.052(3) Uani 1 1 d . . . . .
H44 H 0.5583 -0.0444 0.6506 0.062 Uiso 1 1 calc R U . . .
C12 C 0.2485(10) 0.8683(9) 0.0466(10) 0.059(3) Uani 1 1 d . . . . .
H12 H 0.2125 0.8658 0.1156 0.071 Uiso 1 1 calc R U . . .
C4 C 0.1849(10) 0.3027(8) 0.3189(8) 0.060(3) Uani 1 1 d . . . . .
H4A H 0.2009 0.2475 0.2960 0.089 Uiso 1 1 calc R U . . .
H4B H 0.1092 0.3286 0.3203 0.089 Uiso 1 1 calc R U . . .
H4C H 0.1879 0.2810 0.3884 0.089 Uiso 1 1 calc R U . . .
C45 C 0.6688(11) -0.0748(8) 0.5302(10) 0.058(3) Uani 1 1 d . . . . .
H45 H 0.6734 -0.1423 0.5689 0.069 Uiso 1 1 calc R U . . .
C29 C 0.2987(10) 0.7899(8) 0.3220(9) 0.057(3) Uani 1 1 d . . . . .
H29A H 0.3355 0.8206 0.2469 0.086 Uiso 1 1 calc R U . . .
H29B H 0.3157 0.8273 0.3557 0.086 Uiso 1 1 calc R U . . .
H29C H 0.2164 0.7885 0.3398 0.086 Uiso 1 1 calc R U . . .
C01W C 0.9106(14) 0.1286(9) 0.4346(10) 0.099(5) Uani 1 1 d D . . . .
H01A H 0.8304 0.1128 0.4796 0.119 Uiso 1 1 calc R U . . .
H01B H 0.9405 0.0773 0.4050 0.119 Uiso 1 1 calc R U . . .
Cl4 Cl 0.4477(9) 1.1049(6) -0.0859(7) 0.089(3) Uani 0.5 1 d D . P A -1
Cl2 Cl 0.5125(14) 0.9518(9) 0.0732(12) 0.155(6) Uani 0.5 1 d D . P A -1
C56 C 0.519(3) 0.997(2) -0.053(2) 0.087(12) Uani 0.5 1 d D U P A -1
H56A H 0.6000 1.0071 -0.0992 0.104 Uiso 0.5 1 calc R U P A -1
H56B H 0.4877 0.9481 -0.0650 0.104 Uiso 0.5 1 calc R U P A -1


_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 O1 2.146(6) . ?
Ir1 O2 2.165(7) . ?
Ir1 N1 2.051(8) . ?
Ir1 N3 2.041(8) . ?
Ir1 C26 1.986(9) . ?
Ir1 C1 2.035(10) . ?
Cl3 C01W 1.729(9) . ?
Cl C01W 1.751(9) . ?
O1 C52 1.274(12) . ?
O2 C54 1.240(12) . ?
N1 C8 1.342(12) . ?
N1 C25 1.385(11) . ?
N2 C8 1.379(11) . ?
N2 C9 1.452(12) . ?
N2 C16 1.386(13) . ?
N3 C50 1.385(11) . ?
N3 C33 1.347(11) . ?
C23 C18 1.420(14) . ?
C23 C24 1.454(13) . ?
C23 C22 1.381(14) . ?
C18 C19 1.409(13) . ?
C18 C17 1.415(15) . ?
C8 C7 1.428(13) . ?
N4 C33 1.364(11) . ?
N4 C41 1.398(11) . ?
N4 C34 1.468(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.408(14) . ?
C2 C1 1.368(13) . ?
C50 C49 1.364(12) . ?
C50 C41 1.424(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.352(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.343(15) . ?
C10 C11 1.406(13) . ?
C10 C9 1.510(13) . ?
C10 C15 1.392(13) . ?
C22 H22 0.9500 . ?
C22 C21 1.356(14) . ?
C52 C53 1.407(14) . ?
C52 C51 1.504(12) . ?
C43 C48 1.441(13) . ?
C43 C42 1.447(14) . ?
C43 C44 1.403(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(12) . ?
C27 C26 1.422(12) . ?
C49 H49 0.9500 . ?
C49 C48 1.428(13) . ?
C28 C30 1.371(13) . ?
C28 C29 1.540(13) . ?
C33 C32 1.433(13) . ?
C32 C31 1.412(12) . ?
C32 C26 1.427(12) . ?
C31 H31 0.9500 . ?
C31 C30 1.372(13) . ?
C48 C47 1.426(13) . ?
C35 C40 1.401(14) . ?
C35 C36 1.378(13) . ?
C35 C34 1.476(14) . ?
C3 C5 1.392(14) . ?
C3 C4 1.495(14) . ?
C54 C55 1.469(14) . ?
C54 C53 1.430(13) . ?
C1 C7 1.424(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(14) . ?
C6 C5 1.386(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.368(15) . ?
C40 H40 0.9500 . ?
C40 C39 1.368(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C14 1.386(14) . ?
C25 C16 1.420(14) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C41 1.375(13) . ?
C46 H46 0.9500 . ?
C46 C47 1.347(14) . ?
C46 C45 1.430(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.439(16) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(13) . ?
C53 H53 0.9500 . ?
C21 H21 0.9500 . ?
C47 H47 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.372(17) . ?
C38 C37 1.381(18) . ?
C36 H36 0.9500 . ?
C36 C37 1.372(16) . ?
C14 H14 0.9500 . ?
C14 C13 1.371(15) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C5 H5 0.9500 . ?
C39 H39 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.370(16) . ?
C30 H30 0.9500 . ?
C37 H37 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.347(15) . ?
C12 H12 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C45 H45 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C01W H01A 0.9900 . ?
C01W H01B 0.9900 . ?
Cl4 C56 1.72(2) . ?
Cl2 C56 1.72(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 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
O1 Ir1 O2 86.5(2) . . ?
N1 Ir1 O1 87.5(3) . . ?
N1 Ir1 O2 97.2(3) . . ?
N3 Ir1 O1 97.5(2) . . ?
N3 Ir1 O2 88.2(3) . . ?
N3 Ir1 N1 172.9(3) . . ?
C26 Ir1 O1 176.5(3) . . ?
C26 Ir1 O2 93.2(3) . . ?
C26 Ir1 N1 96.0(3) . . ?
C26 Ir1 N3 79.0(3) . . ?
C26 Ir1 C1 85.2(4) . . ?
C1 Ir1 O1 95.3(3) . . ?
C1 Ir1 O2 176.7(3) . . ?
C1 Ir1 N1 80.1(4) . . ?
C1 Ir1 N3 94.4(3) . . ?
C52 O1 Ir1 127.2(6) . . ?
C54 O2 Ir1 127.0(6) . . ?
C8 N1 Ir1 114.0(6) . . ?
C8 N1 C25 108.5(8) . . ?
C25 N1 Ir1 137.4(7) . . ?
C8 N2 C9 131.0(8) . . ?
C8 N2 C16 106.7(8) . . ?
C16 N2 C9 122.1(8) . . ?
C50 N3 Ir1 135.2(6) . . ?
C33 N3 Ir1 116.1(6) . . ?
C33 N3 C50 108.5(8) . . ?
C18 C23 C24 119.1(10) . . ?
C22 C23 C18 119.1(9) . . ?
C22 C23 C24 121.7(10) . . ?
C19 C18 C23 117.7(10) . . ?
C19 C18 C17 120.1(11) . . ?
C17 C18 C23 122.2(9) . . ?
N1 C8 N2 110.5(8) . . ?
N1 C8 C7 118.4(8) . . ?
N2 C8 C7 131.0(9) . . ?
C33 N4 C41 107.2(7) . . ?
C33 N4 C34 130.1(8) . . ?
C41 N4 C34 122.6(7) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C1 C2 C3 122.2(9) . . ?
N3 C50 C41 106.7(8) . . ?
C49 C50 N3 132.3(9) . . ?
C49 C50 C41 120.9(8) . . ?
C23 C24 H24 121.3 . . ?
C25 C24 C23 117.3(10) . . ?
C25 C24 H24 121.3 . . ?
C18 C19 H19 118.8 . . ?
C20 C19 C18 122.4(12) . . ?
C20 C19 H19 118.8 . . ?
C11 C10 C9 122.8(9) . . ?
C15 C10 C11 118.5(9) . . ?
C15 C10 C9 118.8(8) . . ?
C23 C22 H22 118.6 . . ?
C21 C22 C23 122.7(11) . . ?
C21 C22 H22 118.6 . . ?
O1 C52 C53 125.7(9) . . ?
O1 C52 C51 116.5(10) . . ?
C53 C52 C51 117.8(10) . . ?
C48 C43 C42 119.4(8) . . ?
C44 C43 C48 118.7(9) . . ?
C44 C43 C42 121.9(9) . . ?
C28 C27 H27 119.3 . . ?
C28 C27 C26 121.5(9) . . ?
C26 C27 H27 119.3 . . ?
C50 C49 H49 120.8 . . ?
C50 C49 C48 118.3(9) . . ?
C48 C49 H49 120.8 . . ?
C27 C28 C29 119.5(9) . . ?
C30 C28 C27 121.5(9) . . ?
C30 C28 C29 119.0(8) . . ?
N3 C33 N4 110.6(8) . . ?
N3 C33 C32 116.0(8) . . ?
N4 C33 C32 133.3(8) . . ?
C31 C32 C33 126.9(9) . . ?
C31 C32 C26 121.1(9) . . ?
C26 C32 C33 112.1(8) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.9(9) . . ?
C30 C31 H31 119.6 . . ?
C49 C48 C43 121.0(9) . . ?
C47 C48 C43 117.9(9) . . ?
C47 C48 C49 121.1(9) . . ?
C27 C26 Ir1 127.2(7) . . ?
C27 C26 C32 115.5(8) . . ?
C32 C26 Ir1 116.9(7) . . ?
C40 C35 C34 122.5(9) . . ?
C36 C35 C40 117.6(11) . . ?
C36 C35 C34 119.8(10) . . ?
C2 C3 C4 121.2(10) . . ?
C5 C3 C2 119.1(10) . . ?
C5 C3 C4 119.7(10) . . ?
O2 C54 C55 117.8(9) . . ?
O2 C54 C53 126.4(10) . . ?
C53 C54 C55 115.7(10) . . ?
C2 C1 Ir1 126.6(8) . . ?
C2 C1 C7 119.2(9) . . ?
C7 C1 Ir1 114.2(7) . . ?
C7 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C5 C6 C7 123.2(10) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(11) . . ?
C12 C11 H11 119.8 . . ?
C35 C40 H40 119.6 . . ?
C39 C40 C35 120.9(11) . . ?
C39 C40 H40 119.6 . . ?
N2 C9 C10 112.7(8) . . ?
N2 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.7(10) . . ?
C14 C15 H15 120.1 . . ?
N1 C25 C16 106.6(9) . . ?
C24 C25 N1 130.3(10) . . ?
C24 C25 C16 123.1(9) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C43 C42 H42 121.6 . . ?
C41 C42 C43 116.7(9) . . ?
C41 C42 H42 121.6 . . ?
C47 C46 H46 120.6 . . ?
C47 C46 C45 118.8(10) . . ?
C45 C46 H46 120.6 . . ?
N4 C41 C50 106.9(8) . . ?
C42 C41 N4 129.4(9) . . ?
C42 C41 C50 123.6(9) . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(11) . . ?
C21 C20 H20 120.2 . . ?
C18 C17 H17 121.6 . . ?
C16 C17 C18 116.8(10) . . ?
C16 C17 H17 121.6 . . ?
N2 C16 C25 107.6(9) . . ?
N2 C16 C17 130.9(10) . . ?
C17 C16 C25 121.5(11) . . ?
C52 C53 C54 126.8(10) . . ?
C52 C53 H53 116.6 . . ?
C54 C53 H53 116.6 . . ?
C1 C7 C8 113.2(9) . . ?
C6 C7 C8 129.1(9) . . ?
C6 C7 C1 117.7(9) . . ?
C22 C21 C20 118.4(11) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C48 C47 H47 119.0 . . ?
C46 C47 C48 122.0(10) . . ?
C46 C47 H47 119.0 . . ?
C39 C38 H38 120.1 . . ?
C39 C38 C37 119.8(12) . . ?
C37 C38 H38 120.1 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.6(12) . . ?
C37 C36 H36 119.2 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.8(11) . . ?
C13 C14 H14 119.6 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N4 C34 C35 113.6(8) . . ?
N4 C34 H34A 108.9 . . ?
N4 C34 H34B 108.9 . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C3 C5 H5 120.7 . . ?
C6 C5 C3 118.6(10) . . ?
C6 C5 H5 120.7 . . ?
C40 C39 C38 120.3(13) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 119.9(11) . . ?
C12 C13 H13 120.0 . . ?
C28 C30 C31 119.3(9) . . ?
C28 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C38 C37 H37 120.2 . . ?
C36 C37 C38 119.7(12) . . ?
C36 C37 H37 120.2 . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.1(11) . . ?
C45 C44 H44 119.5 . . ?
C11 C12 C13 120.6(11) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C46 C45 H45 119.2 . . ?
C44 C45 C46 121.5(10) . . ?
C44 C45 H45 119.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cl3 C01W Cl 114.1(8) . . ?
Cl3 C01W H01A 108.7 . . ?
Cl3 C01W H01B 108.7 . . ?
Cl C01W H01A 108.7 . . ?
Cl C01W H01B 108.7 . . ?
H01A C01W H01B 107.6 . . ?
Cl4 C56 Cl2 114(2) . . ?
Cl4 C56 H56A 108.8 . . ?
Cl4 C56 H56B 108.8 . . ?
Cl2 C56 H56A 108.8 . . ?
Cl2 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O1 C52 C53 4.1(14) . . . . ?
Ir1 O1 C52 C51 -177.5(6) . . . . ?
Ir1 O2 C54 C55 -177.0(6) . . . . ?
Ir1 O2 C54 C53 4.1(14) . . . . ?
Ir1 N1 C8 N2 179.0(5) . . . . ?
Ir1 N1 C8 C7 0.1(10) . . . . ?
Ir1 N1 C25 C24 1.8(15) . . . . ?
Ir1 N1 C25 C16 -178.4(7) . . . . ?
Ir1 N3 C50 C49 4.4(18) . . . . ?
Ir1 N3 C50 C41 -173.9(7) . . . . ?
Ir1 N3 C33 N4 176.0(6) . . . . ?
Ir1 N3 C33 C32 -0.8(11) . . . . ?
Ir1 C1 C7 C8 -1.2(9) . . . . ?
Ir1 C1 C7 C6 -179.6(6) . . . . ?
O1 C52 C53 C54 1.6(17) . . . . ?
O2 C54 C53 C52 -6.2(17) . . . . ?
N1 C8 C7 C1 0.7(11) . . . . ?
N1 C8 C7 C6 178.9(9) . . . . ?
N1 C25 C16 N2 -0.1(10) . . . . ?
N1 C25 C16 C17 179.7(8) . . . . ?
N2 C8 C7 C1 -177.9(9) . . . . ?
N2 C8 C7 C6 0.3(16) . . . . ?
N3 C50 C49 C48 -178.4(10) . . . . ?
N3 C50 C41 N4 -0.9(11) . . . . ?
N3 C50 C41 C42 178.8(10) . . . . ?
N3 C33 C32 C31 179.9(9) . . . . ?
N3 C33 C32 C26 -1.2(13) . . . . ?
C23 C18 C19 C20 1.5(15) . . . . ?
C23 C18 C17 C16 -2.4(14) . . . . ?
C23 C24 C25 N1 -179.7(8) . . . . ?
C23 C24 C25 C16 0.6(14) . . . . ?
C23 C22 C21 C20 3.9(16) . . . . ?
C18 C23 C24 C25 -1.5(13) . . . . ?
C18 C23 C22 C21 -2.5(15) . . . . ?
C18 C19 C20 C21 -0.2(17) . . . . ?
C18 C17 C16 N2 -178.9(9) . . . . ?
C18 C17 C16 C25 1.4(14) . . . . ?
C8 N1 C25 C24 -179.8(10) . . . . ?
C8 N1 C25 C16 0.0(10) . . . . ?
C8 N2 C9 C10 93.1(11) . . . . ?
C8 N2 C16 C25 0.2(10) . . . . ?
C8 N2 C16 C17 -179.5(10) . . . . ?
N4 C33 C32 C31 3.9(19) . . . . ?
N4 C33 C32 C26 -177.1(10) . . . . ?
C2 C3 C5 C6 -0.1(14) . . . . ?
C2 C1 C7 C8 177.8(8) . . . . ?
C2 C1 C7 C6 -0.6(12) . . . . ?
C50 N3 C33 N4 0.8(11) . . . . ?
C50 N3 C33 C32 -176.0(8) . . . . ?
C50 C49 C48 C43 0.2(16) . . . . ?
C50 C49 C48 C47 -178.6(10) . . . . ?
C24 C23 C18 C19 -179.0(8) . . . . ?
C24 C23 C18 C17 2.5(14) . . . . ?
C24 C23 C22 C21 176.2(9) . . . . ?
C24 C25 C16 N2 179.7(8) . . . . ?
C24 C25 C16 C17 -0.6(15) . . . . ?
C19 C18 C17 C16 179.2(9) . . . . ?
C19 C20 C21 C22 -2.5(16) . . . . ?
C10 C11 C12 C13 -0.8(19) . . . . ?
C10 C15 C14 C13 -0.3(18) . . . . ?
C22 C23 C18 C19 -0.2(14) . . . . ?
C22 C23 C18 C17 -178.7(9) . . . . ?
C22 C23 C24 C25 179.7(9) . . . . ?
C43 C48 C47 C46 3.0(17) . . . . ?
C43 C42 C41 N4 179.6(10) . . . . ?
C43 C42 C41 C50 0.0(16) . . . . ?
C43 C44 C45 C46 1.3(19) . . . . ?
C27 C28 C30 C31 -1.2(16) . . . . ?
C49 C50 C41 N4 -179.4(9) . . . . ?
C49 C50 C41 C42 0.3(16) . . . . ?
C49 C48 C47 C46 -178.2(11) . . . . ?
C28 C27 C26 Ir1 176.1(8) . . . . ?
C28 C27 C26 C32 3.8(14) . . . . ?
C33 N3 C50 C49 178.3(11) . . . . ?
C33 N3 C50 C41 0.1(11) . . . . ?
C33 N4 C41 C50 1.4(11) . . . . ?
C33 N4 C41 C42 -178.3(11) . . . . ?
C33 N4 C34 C35 93.3(12) . . . . ?
C33 C32 C31 C30 -177.6(10) . . . . ?
C33 C32 C26 Ir1 2.7(11) . . . . ?
C33 C32 C26 C27 175.8(9) . . . . ?
C32 C31 C30 C28 -0.2(16) . . . . ?
C31 C32 C26 Ir1 -178.3(8) . . . . ?
C31 C32 C26 C27 -5.2(14) . . . . ?
C48 C43 C42 C41 -0.2(15) . . . . ?
C48 C43 C44 C45 -0.1(18) . . . . ?
C26 C27 C28 C30 -0.7(16) . . . . ?
C26 C27 C28 C29 178.0(9) . . . . ?
C26 C32 C31 C30 3.5(16) . . . . ?
C35 C40 C39 C38 -0.1(18) . . . . ?
C35 C36 C37 C38 1.8(18) . . . . ?
C3 C2 C1 Ir1 178.2(7) . . . . ?
C3 C2 C1 C7 -0.7(13) . . . . ?
C1 C2 C3 C5 1.0(14) . . . . ?
C1 C2 C3 C4 -177.5(9) . . . . ?
C11 C10 C9 N2 -34.1(13) . . . . ?
C11 C10 C15 C14 0.6(16) . . . . ?
C40 C35 C36 C37 -2.9(15) . . . . ?
C40 C35 C34 N4 -35.7(13) . . . . ?
C9 N2 C8 N1 -175.4(8) . . . . ?
C9 N2 C8 C7 3.2(15) . . . . ?
C9 N2 C16 C25 175.9(8) . . . . ?
C9 N2 C16 C17 -3.8(15) . . . . ?
C9 C10 C11 C12 -179.8(11) . . . . ?
C9 C10 C15 C14 -179.6(10) . . . . ?
C15 C10 C11 C12 -0.1(16) . . . . ?
C15 C10 C9 N2 146.2(9) . . . . ?
C15 C14 C13 C12 -1(2) . . . . ?
C25 N1 C8 N2 0.2(10) . . . . ?
C25 N1 C8 C7 -178.7(7) . . . . ?
C55 C54 C53 C52 174.9(10) . . . . ?
C42 C43 C48 C49 0.2(16) . . . . ?
C42 C43 C48 C47 178.9(10) . . . . ?
C42 C43 C44 C45 179.0(11) . . . . ?
C41 N4 C33 N3 -1.4(11) . . . . ?
C41 N4 C33 C32 174.7(11) . . . . ?
C41 N4 C34 C35 -83.3(12) . . . . ?
C41 C50 C49 C48 -0.4(15) . . . . ?
C17 C18 C19 C20 -179.9(10) . . . . ?
C16 N2 C8 N1 -0.3(10) . . . . ?
C16 N2 C8 C7 178.4(9) . . . . ?
C16 N2 C9 C10 -81.4(10) . . . . ?
C7 C6 C5 C3 -1.2(14) . . . . ?
C47 C46 C45 C44 -0.3(19) . . . . ?
C36 C35 C40 C39 2.0(15) . . . . ?
C36 C35 C34 N4 148.2(9) . . . . ?
C14 C13 C12 C11 1(2) . . . . ?
C51 C52 C53 C54 -176.7(10) . . . . ?
C34 N4 C33 N3 -178.4(9) . . . . ?
C34 N4 C33 C32 -2.3(18) . . . . ?
C34 N4 C41 C50 178.6(9) . . . . ?
C34 N4 C41 C42 -1.1(16) . . . . ?
C34 C35 C40 C39 -174.1(10) . . . . ?
C34 C35 C36 C37 173.4(10) . . . . ?
C5 C6 C7 C8 -176.5(9) . . . . ?
C5 C6 C7 C1 1.6(14) . . . . ?
C39 C38 C37 C36 0.3(19) . . . . ?
C37 C38 C39 C40 -1.1(19) . . . . ?
C44 C43 C48 C49 179.2(10) . . . . ?
C44 C43 C48 C47 -2.0(16) . . . . ?
C44 C43 C42 C41 -179.3(10) . . . . ?
C4 C3 C5 C6 178.4(9) . . . . ?
C45 C46 C47 C48 -1.9(18) . . . . ?
C29 C28 C30 C31 -180.0(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 163.9 36.0 '1 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_lk21
_database_code_depnum_ccdc_archive 'CCDC 2393804'
loop_
_audit_author_name
_audit_author_address
'Bezzubov S.I.'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2025-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H37 Ir N4 O2, C H2 Cl2'
_chemical_formula_sum            'C46 H39 Cl2 Ir N4 O2'
_chemical_formula_weight         942.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   12.9767(7)
_cell_length_b                   10.1078(5)
_cell_length_c                   15.6040(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.366(4)
_cell_angle_gamma                90
_cell_volume                     1999.23(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6737
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.14
_cell_measurement_theta_min      3.487
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.500
_exptl_absorpt_coefficient_mu    8.037
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1293 before and 0.0847 after correction.
The Ratio of minimum to maximum transmission is 0.5524.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             940
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1316
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18386
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.443
_diffrn_reflns_theta_min         3.487
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_target            Cu
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2929
_reflns_number_total             3661
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.242
_refine_diff_density_min         -2.412
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3661
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0739P)²+1.9196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1446
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-C24 \\sim Cl1-C24
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cl2(0.5) Cl1(0.5) C24(0.5) H24A(0.5) H24B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C24(H24A,H24B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C16(H16), C17(H17), C5(H5), C19(H19), C10(H10), C18(H18),
 C4(H4), C21(H21), C11(H11), C14(H14), C12(H12), C13(H13)
5.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.5000 0.42233(6) 0.2500 0.04163(18) Uani 1 2 d S T P . .
O1 O 0.5580(5) 0.2665(7) 0.1789(4) 0.0516(13) Uani 1 1 d . . . . .
N1 N 0.6235(5) 0.4348(7) 0.3531(4) 0.0451(15) Uani 1 1 d . . . . .
N2 N 0.7041(5) 0.5279(7) 0.4794(4) 0.0463(16) Uani 1 1 d . . . . .
C7 C 0.6139(7) 0.5219(9) 0.4165(5) 0.0458(18) Uani 1 1 d . . . . .
C1 C 0.4478(6) 0.5632(9) 0.3206(5) 0.0462(18) Uani 1 1 d . . . . .
C8 C 0.7286(7) 0.6090(9) 0.5593(5) 0.051(2) Uani 1 1 d . . . . .
H8A H 0.7807 0.5611 0.6042 0.062 Uiso 1 1 calc R U . . .
H8B H 0.6636 0.6193 0.5822 0.062 Uiso 1 1 calc R U . . .
C6 C 0.5132(6) 0.5936(9) 0.4025(5) 0.0462(18) Uani 1 1 d . . . . .
C2 C 0.3516(7) 0.6284(9) 0.3003(5) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.3059 0.6129 0.2450 0.060 Uiso 1 1 calc R U . . .
C15 C 0.7761(7) 0.4422(9) 0.4551(5) 0.048(2) Uani 1 1 d . . . . .
C20 C 0.7249(6) 0.3827(8) 0.3767(5) 0.0445(18) Uani 1 1 d . . . . .
C9 C 0.7718(7) 0.7448(9) 0.5467(5) 0.0496(19) Uani 1 1 d . . . . .
C3 C 0.3201(7) 0.7156(9) 0.3583(5) 0.054(2) Uani 1 1 d . . . . .
H3 H 0.2537 0.7587 0.3426 0.065 Uiso 1 1 calc R U . . .
C16 C 0.8803(6) 0.4100(10) 0.4947(5) 0.052(2) Uani 1 1 d . . . . .
H16 H 0.9153 0.4504 0.5479 0.063 Uiso 1 1 calc R U . . .
C17 C 0.9298(7) 0.3173(10) 0.4531(6) 0.056(2) Uani 1 1 d . . . . .
H17 H 1.0005 0.2925 0.4782 0.067 Uiso 1 1 calc R U . . .
C5 C 0.4824(7) 0.6805(9) 0.4616(5) 0.052(2) Uani 1 1 d . . . . .
H5 H 0.5280 0.6985 0.5167 0.063 Uiso 1 1 calc R U . . .
C19 C 0.7748(7) 0.2899(9) 0.3330(5) 0.052(2) Uani 1 1 d . . . . .
H19 H 0.7404 0.2512 0.2789 0.062 Uiso 1 1 calc R U . . .
Cl2 Cl 0.9503(7) 0.7555(9) 0.3071(5) 0.132(3) Uani 0.5 1 d D . P A -1
C10 C 0.8382(7) 0.8042(10) 0.6187(6) 0.058(2) Uani 1 1 d . . . . .
H10 H 0.8583 0.7570 0.6723 0.070 Uiso 1 1 calc R U . . .
C18 C 0.8770(7) 0.2578(10) 0.3732(6) 0.054(2) Uani 1 1 d . . . . .
H18 H 0.9134 0.1937 0.3464 0.065 Uiso 1 1 calc R U . . .
C4 C 0.3857(8) 0.7397(10) 0.4392(5) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.3632 0.7977 0.4795 0.068 Uiso 1 1 calc R U . . .
C21 C 0.5000 0.0859(18) 0.2500 0.069(4) Uani 1 2 d S T P . .
H21 H 0.5000 -0.0081 0.2500 0.082 Uiso 1 2 calc R U P . .
C11 C 0.8752(8) 0.9324(11) 0.6121(7) 0.067(3) Uani 1 1 d . . . . .
H11 H 0.9210 0.9721 0.6610 0.081 Uiso 1 1 calc R U . . .
C22 C 0.5440(8) 0.1513(13) 0.1875(6) 0.065(3) Uani 1 1 d . . . . .
C14 C 0.7441(9) 0.8139(10) 0.4686(6) 0.065(3) Uani 1 1 d . . . . .
H14 H 0.6995 0.7739 0.4191 0.078 Uiso 1 1 calc R U . . .
C12 C 0.8453(10) 1.0017(12) 0.5348(8) 0.074(3) Uani 1 1 d . . . . .
H12 H 0.8681 1.0903 0.5308 0.089 Uiso 1 1 calc R U . . .
C13 C 0.7809(10) 0.9406(11) 0.4624(8) 0.076(3) Uani 1 1 d . . . . .
H13 H 0.7624 0.9869 0.4083 0.091 Uiso 1 1 calc R U . . .
C23 C 0.5823(10) 0.0557(11) 0.1216(7) 0.076(3) Uani 1 1 d . . . . .
H23A H 0.5420 0.0730 0.0619 0.114 Uiso 1 1 calc R U . . .
H23B H 0.5712 -0.0362 0.1375 0.114 Uiso 1 1 calc R U . . .
H23C H 0.6575 0.0705 0.1240 0.114 Uiso 1 1 calc R U . . .
Cl1 Cl 1.0312(6) 0.5216(11) 0.2411(5) 0.116(3) Uani 0.5 1 d D . P A -1
C24 C 0.923(2) 0.5890(19) 0.2785(19) 0.089(7) Uani 0.5 1 d D U P A -1
H24A H 0.8582 0.5828 0.2317 0.106 Uiso 0.5 1 calc R U P A -1
H24B H 0.9113 0.5389 0.3301 0.106 Uiso 0.5 1 calc R U P A -1


_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 O1 2.154(6) . ?
Ir1 O1 2.154(6) 2_655 ?
Ir1 N1 2.017(6) 2_655 ?
Ir1 N1 2.017(6) . ?
Ir1 C1 2.005(9) . ?
Ir1 C1 2.005(9) 2_655 ?
O1 C22 1.190(13) . ?
N1 C7 1.350(11) . ?
N1 C20 1.392(10) . ?
N2 C7 1.359(10) . ?
N2 C8 1.468(10) . ?
N2 C15 1.386(11) . ?
C7 C6 1.469(12) . ?
C1 C6 1.409(11) . ?
C1 C2 1.386(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.512(12) . ?
C6 C5 1.393(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(12) . ?
C15 C20 1.397(11) . ?
C15 C16 1.399(12) . ?
C20 C19 1.398(12) . ?
C9 C10 1.397(12) . ?
C9 C14 1.384(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.421(12) . ?
C5 H5 0.9500 . ?
C5 C4 1.366(13) . ?
C19 H19 0.9500 . ?
C19 C18 1.378(12) . ?
Cl2 C24 1.758(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(14) . ?
C18 H18 0.9500 . ?
C4 H4 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.398(13) . ?
C21 C22 1.398(13) 2_655 ?
C11 H11 0.9500 . ?
C11 C12 1.377(16) . ?
C22 C23 1.568(14) . ?
C14 H14 0.9500 . ?
C14 C13 1.378(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(16) . ?
C13 H13 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
Cl1 C24 1.769(19) . ?
C24 H24A 0.9900 . ?
C24 H24B 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
O1 Ir1 O1 86.0(3) 2_655 . ?
N1 Ir1 O1 86.6(2) 2_655 . ?
N1 Ir1 O1 86.6(2) . 2_655 ?
N1 Ir1 O1 98.7(2) . . ?
N1 Ir1 O1 98.7(2) 2_655 2_655 ?
N1 Ir1 N1 172.8(4) . 2_655 ?
C1 Ir1 O1 177.7(3) . . ?
C1 Ir1 O1 92.3(3) . 2_655 ?
C1 Ir1 O1 177.7(3) 2_655 2_655 ?
C1 Ir1 O1 92.3(3) 2_655 . ?
C1 Ir1 N1 79.7(3) . . ?
C1 Ir1 N1 79.7(3) 2_655 2_655 ?
C1 Ir1 N1 95.1(3) 2_655 . ?
C1 Ir1 N1 95.1(3) . 2_655 ?
C1 Ir1 C1 89.5(5) . 2_655 ?
C22 O1 Ir1 125.4(7) . . ?
C7 N1 Ir1 116.3(5) . . ?
C7 N1 C20 106.5(7) . . ?
C20 N1 Ir1 137.1(6) . . ?
C7 N2 C8 129.4(8) . . ?
C7 N2 C15 107.5(7) . . ?
C15 N2 C8 123.1(7) . . ?
N1 C7 N2 111.0(7) . . ?
N1 C7 C6 115.6(7) . . ?
N2 C7 C6 133.4(8) . . ?
C6 C1 Ir1 116.4(6) . . ?
C2 C1 Ir1 127.3(6) . . ?
C2 C1 C6 116.2(8) . . ?
N2 C8 H8A 108.6 . . ?
N2 C8 H8B 108.6 . . ?
N2 C8 C9 114.6(7) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C1 C6 C7 111.8(7) . . ?
C5 C6 C7 125.8(8) . . ?
C5 C6 C1 122.4(8) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.0(8) . . ?
C3 C2 H2 119.0 . . ?
N2 C15 C20 106.7(7) . . ?
N2 C15 C16 132.0(8) . . ?
C20 C15 C16 121.3(8) . . ?
N1 C20 C15 108.3(7) . . ?
N1 C20 C19 129.5(7) . . ?
C15 C20 C19 122.2(8) . . ?
C10 C9 C8 117.9(8) . . ?
C14 C9 C8 122.6(8) . . ?
C14 C9 C10 119.4(9) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(9) . . ?
C4 C3 H3 120.1 . . ?
C15 C16 H16 121.5 . . ?
C17 C16 C15 117.1(8) . . ?
C17 C16 H16 121.5 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(8) . . ?
C18 C17 H17 119.5 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.0(8) . . ?
C4 C5 H5 120.5 . . ?
C20 C19 H19 122.0 . . ?
C18 C19 C20 115.9(8) . . ?
C18 C19 H19 122.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(9) . . ?
C11 C10 H10 119.9 . . ?
C17 C18 H18 118.8 . . ?
C19 C18 C17 122.4(9) . . ?
C19 C18 H18 118.8 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(8) . . ?
C5 C4 H4 119.8 . . ?
C22 C21 H21 118.2 . . ?
C22 C21 H21 118.2 2_655 . ?
C22 C21 C22 123.6(17) 2_655 . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(10) . . ?
C12 C11 H11 120.0 . . ?
O1 C22 C21 129.5(12) . . ?
O1 C22 C23 116.8(9) . . ?
C21 C22 C23 113.6(12) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.1(10) . . ?
C13 C14 H14 119.9 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(10) . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.7(11) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Cl2 C24 Cl1 108.7(18) . . ?
Cl2 C24 H24A 109.9 . . ?
Cl2 C24 H24B 109.9 . . ?
Cl1 C24 H24A 109.9 . . ?
Cl1 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O1 C22 C21 -8.6(14) . . . . ?
Ir1 O1 C22 C23 173.3(6) . . . . ?
Ir1 N1 C7 N2 -176.0(5) . . . . ?
Ir1 N1 C7 C6 1.4(9) . . . . ?
Ir1 N1 C20 C15 173.9(6) . . . . ?
Ir1 N1 C20 C19 -4.6(14) . . . . ?
Ir1 C1 C6 C7 5.2(9) . . . . ?
Ir1 C1 C6 C5 -174.0(7) . . . . ?
Ir1 C1 C2 C3 173.8(7) . . . . ?
N1 C7 C6 C1 -4.2(10) . . . . ?
N1 C7 C6 C5 175.0(8) . . . . ?
N1 C20 C19 C18 179.9(8) . . . . ?
N2 C7 C6 C1 172.4(9) . . . . ?
N2 C7 C6 C5 -8.4(15) . . . . ?
N2 C8 C9 C10 -152.4(8) . . . . ?
N2 C8 C9 C14 30.8(13) . . . . ?
N2 C15 C20 N1 1.3(9) . . . . ?
N2 C15 C20 C19 179.9(8) . . . . ?
N2 C15 C16 C17 178.8(9) . . . . ?
C7 N1 C20 C15 -0.8(9) . . . . ?
C7 N1 C20 C19 -179.3(8) . . . . ?
C7 N2 C8 C9 -87.5(10) . . . . ?
C7 N2 C15 C20 -1.4(9) . . . . ?
C7 N2 C15 C16 179.6(9) . . . . ?
C7 C6 C5 C4 -179.8(8) . . . . ?
C1 C6 C5 C4 -0.6(13) . . . . ?
C1 C2 C3 C4 0.1(14) . . . . ?
C8 N2 C7 N1 179.7(7) . . . . ?
C8 N2 C7 C6 2.9(15) . . . . ?
C8 N2 C15 C20 179.8(7) . . . . ?
C8 N2 C15 C16 0.8(14) . . . . ?
C8 C9 C10 C11 -176.2(9) . . . . ?
C8 C9 C14 C13 176.2(9) . . . . ?
C6 C1 C2 C3 -1.8(13) . . . . ?
C6 C5 C4 C3 -1.3(14) . . . . ?
C2 C1 C6 C7 -178.6(7) . . . . ?
C2 C1 C6 C5 2.1(13) . . . . ?
C2 C3 C4 C5 1.6(14) . . . . ?
C15 N2 C7 N1 0.9(9) . . . . ?
C15 N2 C7 C6 -175.9(8) . . . . ?
C15 N2 C8 C9 91.1(10) . . . . ?
C15 C20 C19 C18 1.6(12) . . . . ?
C15 C16 C17 C18 0.3(13) . . . . ?
C20 N1 C7 N2 -0.1(9) . . . . ?
C20 N1 C7 C6 177.3(7) . . . . ?
C20 C15 C16 C17 -0.1(12) . . . . ?
C20 C19 C18 C17 -1.4(13) . . . . ?
C9 C10 C11 C12 0.7(15) . . . . ?
C9 C14 C13 C12 -1.0(17) . . . . ?
C16 C15 C20 N1 -179.5(7) . . . . ?
C16 C15 C20 C19 -0.9(13) . . . . ?
C16 C17 C18 C19 0.4(14) . . . . ?
C10 C9 C14 C13 -0.7(15) . . . . ?
C10 C11 C12 C13 -2.4(17) . . . . ?
C11 C12 C13 C14 2.5(18) . . . . ?
C22 C21 C22 O1 5.0(8) 2_655 . . . ?
C22 C21 C22 C23 -176.8(9) 2_655 . . . ?
C14 C9 C10 C11 0.8(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_lk28
_database_code_depnum_ccdc_archive 'CCDC 2393808'
loop_
_audit_author_name
_audit_author_address
'Bezzubov S.I.'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2025-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H49 Cl4 Ir N4 O2, 2(C H Cl3)'
_chemical_formula_sum            'C55 H51 Cl10 Ir N4 O2'
_chemical_formula_weight         1346.69
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6550(7)
_cell_length_b                   15.3418(8)
_cell_length_c                   16.3956(9)
_cell_angle_alpha                64.479(2)
_cell_angle_beta                 88.608(2)
_cell_angle_gamma                66.938(2)
_cell_volume                     2808.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.639
_exptl_absorpt_coefficient_mu    2.898
_exptl_absorpt_correction_T_max  0.6467
_exptl_absorpt_correction_T_min  0.4530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0886 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.7005.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1344
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33867
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.623
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8174
_reflns_number_total             9929
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.341
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         9929
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+16.7117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1217
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C54-C4 \\sim C56-C4 \\sim C55-C4
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl00) \\sim Ueq: with sigma of 0.0025 and sigma for terminal atoms of
0.005
4. Others
 Fixed Sof: C7(0.67) H7A(0.67) H7B(0.67) H7C(0.67) C6(0.67) H6A(0.67)
 H6B(0.67) H6C(0.67) C5(0.67) H5A(0.67) H5B(0.67) H5C(0.67) C56(0.33)
 H56A(0.33) H56B(0.33) H56C(0.33) C54(0.33) H54A(0.33) H54B(0.33) H54C(0.33)
 C55(0.33) H55A(0.33) H55B(0.33) H55C(0.33)
5.a Ternary CH refined with riding coordinates:
 C01Y(H01Y), C01Z(H01Z)
5.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C12(H12A,H12B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C23(H23), C26(H26), C8(H8), C42(H42), C47(H47), C33(H33), C20(H20),
 C41(H41), C32(H32), C9(H9), C38(H38), C18(H18), C51(H51), C44(H44), C40(H40),
 C39(H39), C14(H14), C17(H17), C15(H15), C16(H16)
5.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C29(H29A,H29B,H29C), C49(H49A,H49B,H49C), C30(H30A,H30B,
 H30C), C53(H53A,H53B,H53C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C),
 C56(H56A,H56B,H56C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49452(2) 0.22258(2) 0.72526(2) 0.02220(10) Uani 1 1 d . . . . .
Cl02 Cl -0.00631(17) 0.53097(19) 0.35372(15) 0.0465(6) Uani 1 1 d . . . . .
Cl03 Cl 0.07418(17) 0.29279(19) 0.50517(16) 0.0472(5) Uani 1 1 d . . . . .
Cl04 Cl 0.93678(18) -0.12139(19) 0.71915(17) 0.0524(6) Uani 1 1 d . . . . .
Cl05 Cl 1.02448(17) -0.27712(18) 0.92846(17) 0.0501(6) Uani 1 1 d . . . . .
Cl06 Cl 0.1445(3) 0.3165(3) 0.2737(3) 0.1054(12) Uani 1 1 d . . . . .
Cl07 Cl 0.4368(3) 0.6296(4) 0.7821(3) 0.1126(13) Uani 1 1 d . . . . .
Cl08 Cl 0.4595(3) 0.7074(4) 0.9081(3) 0.1110(14) Uani 1 1 d . . . . .
Cl09 Cl 0.3307(3) 0.1845(3) 0.4185(3) 0.1138(14) Uani 1 1 d . . . . .
Cl00 Cl 0.3561(4) 0.2278(3) 0.2361(3) 0.1235(15) Uani 1 1 d . U . . .
Cl1 Cl 0.2593(4) 0.8030(4) 0.7873(4) 0.150(2) Uani 1 1 d . . . . .
O2 O 0.5678(4) 0.2033(4) 0.6119(3) 0.0312(12) Uani 1 1 d . . . . .
O1 O 0.4282(4) 0.1127(4) 0.7338(4) 0.0314(12) Uani 1 1 d . . . . .
N1 N 0.6125(5) 0.0944(4) 0.8299(4) 0.0255(14) Uani 1 1 d . . . . .
N3 N 0.3770(5) 0.3571(5) 0.6234(4) 0.0271(14) Uani 1 1 d . . . . .
N2 N 0.6769(5) -0.0152(5) 0.9778(4) 0.0262(14) Uani 1 1 d . . . . .
N4 N 0.3184(5) 0.5265(5) 0.5190(4) 0.0266(14) Uani 1 1 d . . . . .
C1 C 0.4348(6) 0.2361(6) 0.8342(5) 0.0270(17) Uani 1 1 d . . . . .
C11 C 0.5933(5) 0.0769(5) 0.9148(5) 0.0216(15) Uani 1 1 d . . . . .
C10 C 0.4952(6) 0.1545(6) 0.9224(5) 0.0250(16) Uani 1 1 d . . . . .
C22 C 0.8634(6) -0.0946(6) 0.8005(6) 0.0349(19) Uani 1 1 d . . . . .
C37 C 0.2138(6) 0.7123(6) 0.4890(5) 0.0289(17) Uani 1 1 d . . . . .
C25 C 0.5466(6) 0.3309(6) 0.7132(5) 0.0330(19) Uani 1 1 d . . . . .
C34 C 0.4875(6) 0.4369(6) 0.6424(5) 0.0266(17) Uani 1 1 d . . . . .
C2 C 0.3431(6) 0.3220(6) 0.8320(5) 0.0262(16) Uani 1 1 d . . . . .
H2 H 0.3026 0.3788 0.7740 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7667(6) -0.0047(6) 0.7700(5) 0.0307(18) Uani 1 1 d . . . . .
H23 H 0.7402 0.0423 0.7065 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6346(6) 0.3155(6) 0.7704(5) 0.0262(17) Uani 1 1 d . . . . .
H26 H 0.6755 0.2460 0.8186 0.031 Uiso 1 1 calc R U . . .
C36 C 0.3024(6) 0.6362(6) 0.4637(5) 0.0306(18) Uani 1 1 d . . . . .
H36A H 0.2837 0.6567 0.3981 0.037 Uiso 1 1 calc R U . . .
H36B H 0.3707 0.6421 0.4721 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7867(6) -0.0540(6) 1.1170(5) 0.0301(18) Uani 1 1 d . . . . .
C8 C 0.3684(6) 0.2422(6) 0.9966(5) 0.0309(18) Uani 1 1 d . . . . .
H8 H 0.3451 0.2424 1.0517 0.037 Uiso 1 1 calc R U . . .
C35 C 0.3954(6) 0.4446(5) 0.5938(5) 0.0231(16) Uani 1 1 d . . . . .
C21 C 0.9029(6) -0.1649(6) 0.8944(6) 0.0323(18) Uani 1 1 d . . . . .
C42 C 0.1392(6) 0.8072(6) 0.4219(6) 0.0334(18) Uani 1 1 d . . . . .
H42 H 0.1439 0.8251 0.3593 0.040 Uiso 1 1 calc R U . . .
C47 C 0.2338(6) 0.3183(6) 0.5701(5) 0.0313(18) Uani 1 1 d . . . . .
H47 H 0.2589 0.2458 0.6148 0.038 Uiso 1 1 calc R U . . .
C3 C 0.3082(6) 0.3279(6) 0.9121(5) 0.0286(17) Uani 1 1 d . . . . .
C48 C 0.2873(5) 0.3801(6) 0.5686(5) 0.0248(16) Uani 1 1 d . . . . .
C33 C 0.5187(6) 0.5177(6) 0.6292(5) 0.0320(18) Uani 1 1 d . . . . .
H33 H 0.4796 0.5874 0.5805 0.038 Uiso 1 1 calc R U . . .
C46 C 0.1431(6) 0.3667(6) 0.5039(5) 0.0333(18) Uani 1 1 d . . . . .
C19 C 0.7512(6) -0.0561(6) 0.9295(5) 0.0291(17) Uani 1 1 d . . . . .
C27 C 0.6643(6) 0.3957(6) 0.7602(5) 0.0281(17) Uani 1 1 d . . . . .
C12 C 0.6953(6) -0.0658(6) 1.0779(5) 0.0333(19) Uani 1 1 d . . . . .
H12A H 0.7132 -0.1425 1.1016 0.040 Uiso 1 1 calc R U . . .
H12B H 0.6281 -0.0335 1.0987 0.040 Uiso 1 1 calc R U . . .
C20 C 0.8483(6) -0.1454(6) 0.9601(6) 0.0363(19) Uani 1 1 d . . . . .
H20 H 0.8759 -0.1911 1.0237 0.044 Uiso 1 1 calc R U . . .
C41 C 0.0570(7) 0.8773(7) 0.4440(6) 0.044(2) Uani 1 1 d . . . . .
H41 H 0.0054 0.9422 0.3967 0.053 Uiso 1 1 calc R U . . .
C32 C 0.6062(6) 0.4971(6) 0.6867(5) 0.0324(18) Uani 1 1 d . . . . .
H32 H 0.6273 0.5527 0.6761 0.039 Uiso 1 1 calc R U . . .
C24 C 0.7101(6) 0.0133(6) 0.8371(5) 0.0277(17) Uani 1 1 d . . . . .
C9 C 0.4605(6) 0.1575(6) 1.0021(5) 0.0304(18) Uani 1 1 d . . . . .
H9 H 0.5003 0.1010 1.0603 0.036 Uiso 1 1 calc R U . . .
C38 C 0.2065(7) 0.6889(7) 0.5793(6) 0.042(2) Uani 1 1 d . . . . .
H38 H 0.2580 0.6241 0.6269 0.051 Uiso 1 1 calc R U . . .
C45 C 0.1063(6) 0.4739(7) 0.4373(5) 0.0340(19) Uani 1 1 d . . . . .
C18 C 0.8441(6) -0.1294(7) 1.2039(5) 0.038(2) Uani 1 1 d . . . . .
H18 H 0.8276 -0.1885 1.2377 0.046 Uiso 1 1 calc R U . . .
C43 C 0.2491(6) 0.4869(6) 0.5023(5) 0.0303(18) Uani 1 1 d . . . . .
C51 C 0.5046(7) 0.0786(7) 0.6139(5) 0.038(2) Uani 1 1 d . . . . .
H51 H 0.5083 0.0371 0.5834 0.045 Uiso 1 1 calc R U . . .
C28 C 0.7548(6) 0.3731(6) 0.8317(5) 0.0353(19) Uani 1 1 d . . . . .
C44 C 0.1582(6) 0.5357(7) 0.4359(5) 0.0345(19) Uani 1 1 d . . . . .
H44 H 0.1328 0.6083 0.3914 0.041 Uiso 1 1 calc R U . . .
C40 C 0.0503(8) 0.8537(7) 0.5317(7) 0.051(2) Uani 1 1 d . . . . .
H40 H -0.0060 0.9020 0.5466 0.061 Uiso 1 1 calc R U . . .
C4 C 0.2133(6) 0.4274(6) 0.9060(5) 0.0355(19) Uani 1 1 d D . . . .
C31 C 0.7819(7) 0.4683(7) 0.8061(6) 0.048(2) Uani 1 1 d . . . . .
H31A H 0.8031 0.4887 0.7454 0.072 Uiso 1 1 calc R U . . .
H31B H 0.8418 0.4488 0.8517 0.072 Uiso 1 1 calc R U . . .
H31C H 0.7184 0.5283 0.8048 0.072 Uiso 1 1 calc R U . . .
C52 C 0.5602(6) 0.1430(6) 0.5805(5) 0.0333(19) Uani 1 1 d . . . . .
C29 C 0.7131(7) 0.3477(8) 0.9231(6) 0.046(2) Uani 1 1 d . . . . .
H29A H 0.6470 0.4090 0.9162 0.069 Uiso 1 1 calc R U . . .
H29B H 0.7683 0.3325 0.9706 0.069 Uiso 1 1 calc R U . . .
H29C H 0.6974 0.2855 0.9410 0.069 Uiso 1 1 calc R U . . .
C39 C 0.1248(8) 0.7594(7) 0.6009(7) 0.058(3) Uani 1 1 d . . . . .
H39 H 0.1198 0.7431 0.6633 0.070 Uiso 1 1 calc R U . . .
C50 C 0.4442(7) 0.0653(7) 0.6849(6) 0.038(2) Uani 1 1 d . . . . .
C14 C 0.8150(8) 0.0290(7) 1.0686(6) 0.053(3) Uani 1 1 d . . . . .
H14 H 0.7765 0.0815 1.0086 0.064 Uiso 1 1 calc R U . . .
C49 C 0.3882(8) -0.0066(7) 0.7030(7) 0.050(2) Uani 1 1 d . . . . .
H49A H 0.4126 -0.0625 0.7668 0.075 Uiso 1 1 calc R U . . .
H49B H 0.4056 -0.0393 0.6617 0.075 Uiso 1 1 calc R U . . .
H49C H 0.3099 0.0350 0.6924 0.075 Uiso 1 1 calc R U . . .
C17 C 0.9257(7) -0.1187(7) 1.2416(6) 0.047(2) Uani 1 1 d . . . . .
H17 H 0.9628 -0.1693 1.3024 0.057 Uiso 1 1 calc R U . . .
C30 C 0.8578(7) 0.2772(7) 0.8413(6) 0.047(2) Uani 1 1 d . . . . .
H30A H 0.8423 0.2146 0.8608 0.071 Uiso 1 1 calc R U . . .
H30B H 0.9144 0.2626 0.8872 0.071 Uiso 1 1 calc R U . . .
H30C H 0.8825 0.2931 0.7821 0.071 Uiso 1 1 calc R U . . .
C53 C 0.6169(8) 0.1445(8) 0.5003(6) 0.053(2) Uani 1 1 d . . . . .
H53A H 0.5742 0.2102 0.4447 0.079 Uiso 1 1 calc R U . . .
H53B H 0.6252 0.0827 0.4918 0.079 Uiso 1 1 calc R U . . .
H53C H 0.6884 0.1416 0.5123 0.079 Uiso 1 1 calc R U . . .
C7 C 0.1824(11) 0.4130(10) 0.9989(8) 0.042(3) Uani 0.67 1 d . . P A 1
H7A H 0.1633 0.3523 1.0257 0.062 Uiso 0.67 1 calc R U P A 1
H7B H 0.1203 0.4777 0.9914 0.062 Uiso 0.67 1 calc R U P A 1
H7C H 0.2436 0.3997 1.0395 0.062 Uiso 0.67 1 calc R U P A 1
C15 C 0.8989(9) 0.0367(8) 1.1064(7) 0.068(3) Uani 1 1 d . . . . .
H15 H 0.9188 0.0933 1.0719 0.081 Uiso 1 1 calc R U . . .
C16 C 0.9536(8) -0.0378(7) 1.1938(7) 0.055(3) Uani 1 1 d . . . . .
H16 H 1.0106 -0.0322 1.2204 0.067 Uiso 1 1 calc R U . . .
C6 C 0.2482(13) 0.5160(10) 0.8671(11) 0.060(4) Uani 0.67 1 d . . P A 1
H6A H 0.3108 0.4988 0.9086 0.090 Uiso 0.67 1 calc R U P A 1
H6B H 0.1887 0.5820 0.8602 0.090 Uiso 0.67 1 calc R U P A 1
H6C H 0.2679 0.5253 0.8070 0.090 Uiso 0.67 1 calc R U P A 1
C01Y C 0.2699(9) 0.2093(9) 0.3143(9) 0.076(3) Uani 1 1 d . . . . .
H01Y H 0.2600 0.1446 0.3235 0.091 Uiso 1 1 calc R U . . .
C01Z C 0.3739(10) 0.6876(11) 0.8503(10) 0.089(4) Uani 1 1 d . . . . .
H01Z H 0.3494 0.6365 0.8978 0.107 Uiso 1 1 calc R U . . .
C5 C 0.1142(11) 0.4477(13) 0.8465(11) 0.066(5) Uani 0.67 1 d . . P A 1
H5A H 0.1297 0.4594 0.7849 0.099 Uiso 0.67 1 calc R U P A 1
H5B H 0.0524 0.5109 0.8423 0.099 Uiso 0.67 1 calc R U P A 1
H5C H 0.0971 0.3858 0.8744 0.099 Uiso 0.67 1 calc R U P A 1
C56 C 0.250(3) 0.470(3) 0.963(2) 0.080(11) Uiso 0.33 1 d D . P A 2
H56A H 0.2703 0.4166 1.0280 0.120 Uiso 0.33 1 calc R U P A 2
H56B H 0.1908 0.5359 0.9564 0.120 Uiso 0.33 1 calc R U P A 2
H56C H 0.3124 0.4838 0.9418 0.120 Uiso 0.33 1 calc R U P A 2
C54 C 0.114(2) 0.409(3) 0.936(3) 0.092(12) Uiso 0.33 1 d D . P A 2
H54A H 0.0805 0.3984 0.8906 0.138 Uiso 0.33 1 calc R U P A 2
H54B H 0.0613 0.4705 0.9419 0.138 Uiso 0.33 1 calc R U P A 2
H54C H 0.1349 0.3449 0.9958 0.138 Uiso 0.33 1 calc R U P A 2
C55 C 0.177(2) 0.5247(18) 0.8108(15) 0.045(7) Uiso 0.33 1 d D . P A 2
H55A H 0.2408 0.5353 0.7878 0.068 Uiso 0.33 1 calc R U P A 2
H55B H 0.1275 0.5881 0.8155 0.068 Uiso 0.33 1 calc R U P A 2
H55C H 0.1410 0.5128 0.7685 0.068 Uiso 0.33 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O2 2.167(5) . ?
Ir1 O1 2.160(5) . ?
Ir1 N1 2.037(6) . ?
Ir1 N3 2.047(6) . ?
Ir1 C1 2.004(8) . ?
Ir1 C25 1.985(9) . ?
Cl02 C45 1.738(8) . ?
Cl03 C46 1.728(8) . ?
Cl04 C22 1.743(8) . ?
Cl05 C21 1.735(7) . ?
Cl06 C01Y 1.728(11) . ?
Cl07 C01Z 1.730(12) . ?
Cl08 C01Z 1.713(13) . ?
Cl09 C01Y 1.736(12) . ?
Cl00 C01Y 1.726(13) . ?
Cl1 C01Z 1.727(15) . ?
O2 C52 1.270(9) . ?
O1 C50 1.260(9) . ?
N1 C11 1.339(9) . ?
N1 C24 1.385(9) . ?
N3 C35 1.340(9) . ?
N3 C48 1.369(9) . ?
N2 C11 1.379(9) . ?
N2 C19 1.394(9) . ?
N2 C12 1.458(9) . ?
N4 C36 1.453(9) . ?
N4 C35 1.374(9) . ?
N4 C43 1.393(10) . ?
C1 C10 1.423(10) . ?
C1 C2 1.406(10) . ?
C11 C10 1.448(10) . ?
C10 C9 1.392(10) . ?
C22 C23 1.381(11) . ?
C22 C21 1.405(11) . ?
C37 C36 1.511(10) . ?
C37 C42 1.371(10) . ?
C37 C38 1.376(11) . ?
C25 C34 1.427(10) . ?
C25 C26 1.422(11) . ?
C34 C35 1.443(10) . ?
C34 C33 1.394(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C13 C12 1.524(11) . ?
C13 C18 1.380(10) . ?
C13 C14 1.378(11) . ?
C8 H8 0.9500 . ?
C8 C3 1.402(10) . ?
C8 C9 1.379(10) . ?
C21 C20 1.369(11) . ?
C42 H42 0.9500 . ?
C42 C41 1.384(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(10) . ?
C47 C46 1.384(10) . ?
C3 C4 1.531(10) . ?
C48 C43 1.401(10) . ?
C33 H33 0.9500 . ?
C33 C32 1.386(11) . ?
C46 C45 1.407(11) . ?
C19 C20 1.380(10) . ?
C19 C24 1.388(10) . ?
C27 C32 1.402(10) . ?
C27 C28 1.551(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C20 H20 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.334(12) . ?
C32 H32 0.9500 . ?
C9 H9 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.381(12) . ?
C45 C44 1.383(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(12) . ?
C43 C44 1.387(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.399(11) . ?
C51 C50 1.400(11) . ?
C28 C31 1.527(11) . ?
C28 C29 1.533(11) . ?
C28 C30 1.537(12) . ?
C44 H44 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.379(12) . ?
C4 C7 1.517(13) . ?
C4 C6 1.492(16) . ?
C4 C5 1.533(16) . ?
C4 C56 1.54(2) . ?
C4 C54 1.53(2) . ?
C4 C55 1.536(19) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C52 C53 1.506(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C39 H39 0.9500 . ?
C50 C49 1.503(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(12) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.349(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.375(13) . ?
C16 H16 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C01Y H01Y 1.0000 . ?
C01Z H01Z 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ir1 O2 88.10(19) . . ?
N1 Ir1 O2 98.2(2) . . ?
N1 Ir1 O1 85.6(2) . . ?
N1 Ir1 N3 176.5(2) . . ?
N3 Ir1 O2 83.8(2) . . ?
N3 Ir1 O1 97.3(2) . . ?
C1 Ir1 O2 176.9(3) . . ?
C1 Ir1 O1 92.9(2) . . ?
C1 Ir1 N1 79.0(3) . . ?
C1 Ir1 N3 98.9(3) . . ?
C25 Ir1 O2 92.5(2) . . ?
C25 Ir1 O1 176.4(3) . . ?
C25 Ir1 N1 97.7(3) . . ?
C25 Ir1 N3 79.3(3) . . ?
C25 Ir1 C1 86.6(3) . . ?
C52 O2 Ir1 124.9(5) . . ?
C50 O1 Ir1 125.7(5) . . ?
C11 N1 Ir1 115.9(5) . . ?
C11 N1 C24 108.2(6) . . ?
C24 N1 Ir1 135.9(5) . . ?
C35 N3 Ir1 114.7(5) . . ?
C35 N3 C48 108.8(6) . . ?
C48 N3 Ir1 136.0(5) . . ?
C11 N2 C19 107.9(6) . . ?
C11 N2 C12 130.3(6) . . ?
C19 N2 C12 121.8(6) . . ?
C35 N4 C36 130.8(6) . . ?
C35 N4 C43 107.0(6) . . ?
C43 N4 C36 122.2(6) . . ?
C10 C1 Ir1 116.9(5) . . ?
C2 C1 Ir1 126.2(5) . . ?
C2 C1 C10 116.8(7) . . ?
N1 C11 N2 109.2(6) . . ?
N1 C11 C10 116.9(6) . . ?
N2 C11 C10 133.8(6) . . ?
C1 C10 C11 111.2(6) . . ?
C9 C10 C1 121.0(7) . . ?
C9 C10 C11 127.8(7) . . ?
C23 C22 Cl04 118.3(6) . . ?
C23 C22 C21 122.0(7) . . ?
C21 C22 Cl04 119.7(6) . . ?
C42 C37 C36 120.4(7) . . ?
C42 C37 C38 118.4(7) . . ?
C38 C37 C36 121.2(7) . . ?
C34 C25 Ir1 117.3(6) . . ?
C26 C25 Ir1 126.9(6) . . ?
C26 C25 C34 115.7(7) . . ?
C25 C34 C35 110.7(7) . . ?
C33 C34 C25 121.0(7) . . ?
C33 C34 C35 128.3(7) . . ?
C1 C2 H2 118.5 . . ?
C1 C2 C3 123.0(7) . . ?
C3 C2 H2 118.5 . . ?
C22 C23 H23 121.7 . . ?
C22 C23 C24 116.5(7) . . ?
C24 C23 H23 121.7 . . ?
C25 C26 H26 118.0 . . ?
C27 C26 C25 124.0(7) . . ?
C27 C26 H26 118.0 . . ?
N4 C36 C37 112.0(6) . . ?
N4 C36 H36A 109.2 . . ?
N4 C36 H36B 109.2 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C18 C13 C12 119.0(7) . . ?
C14 C13 C12 122.4(7) . . ?
C14 C13 C18 118.6(8) . . ?
C3 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C9 C8 C3 121.7(7) . . ?
N3 C35 N4 109.7(6) . . ?
N3 C35 C34 117.6(6) . . ?
N4 C35 C34 132.7(7) . . ?
C22 C21 Cl05 119.9(6) . . ?
C20 C21 Cl05 118.9(6) . . ?
C20 C21 C22 121.2(7) . . ?
C37 C42 H42 119.5 . . ?
C37 C42 C41 121.1(8) . . ?
C41 C42 H42 119.5 . . ?
C48 C47 H47 121.3 . . ?
C46 C47 H47 121.3 . . ?
C46 C47 C48 117.4(7) . . ?
C2 C3 C4 120.9(7) . . ?
C8 C3 C2 117.2(7) . . ?
C8 C3 C4 121.7(7) . . ?
N3 C48 C47 131.9(7) . . ?
N3 C48 C43 107.6(7) . . ?
C47 C48 C43 120.5(7) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 C34 120.4(7) . . ?
C32 C33 H33 119.8 . . ?
C47 C46 Cl03 118.4(6) . . ?
C47 C46 C45 121.3(8) . . ?
C45 C46 Cl03 120.2(6) . . ?
C20 C19 N2 130.7(7) . . ?
C20 C19 C24 122.9(7) . . ?
C24 C19 N2 106.3(6) . . ?
C26 C27 C32 117.6(7) . . ?
C26 C27 C28 119.9(7) . . ?
C32 C27 C28 122.4(7) . . ?
N2 C12 C13 112.0(6) . . ?
N2 C12 H12A 109.2 . . ?
N2 C12 H12B 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C21 C20 C19 116.6(7) . . ?
C21 C20 H20 121.7 . . ?
C19 C20 H20 121.7 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.1(8) . . ?
C40 C41 H41 120.0 . . ?
C33 C32 C27 121.2(7) . . ?
C33 C32 H32 119.4 . . ?
C27 C32 H32 119.4 . . ?
N1 C24 C23 131.0(7) . . ?
N1 C24 C19 108.4(6) . . ?
C19 C24 C23 120.6(7) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.3(7) . . ?
C8 C9 H9 119.9 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(8) . . ?
C39 C38 H38 119.9 . . ?
C46 C45 Cl02 120.0(6) . . ?
C44 C45 Cl02 118.5(6) . . ?
C44 C45 C46 121.5(7) . . ?
C13 C18 H18 120.0 . . ?
C13 C18 C17 119.9(8) . . ?
C17 C18 H18 120.0 . . ?
N4 C43 C48 106.9(7) . . ?
C44 C43 N4 130.9(7) . . ?
C44 C43 C48 122.2(7) . . ?
C52 C51 H51 114.8 . . ?
C52 C51 C50 130.3(8) . . ?
C50 C51 H51 114.8 . . ?
C31 C28 C27 112.7(7) . . ?
C31 C28 C29 108.9(7) . . ?
C31 C28 C30 108.6(7) . . ?
C29 C28 C27 106.8(6) . . ?
C29 C28 C30 110.0(7) . . ?
C30 C28 C27 109.8(7) . . ?
C45 C44 C43 117.0(7) . . ?
C45 C44 H44 121.5 . . ?
C43 C44 H44 121.5 . . ?
C41 C40 H40 119.8 . . ?
C41 C40 C39 120.4(8) . . ?
C39 C40 H40 119.8 . . ?
C3 C4 C5 108.4(8) . . ?
C3 C4 C56 109.3(15) . . ?
C3 C4 C55 114.6(12) . . ?
C7 C4 C3 112.3(7) . . ?
C7 C4 C5 106.5(9) . . ?
C6 C4 C3 106.7(8) . . ?
C6 C4 C7 109.6(9) . . ?
C6 C4 C5 113.4(11) . . ?
C54 C4 C3 113.6(17) . . ?
C54 C4 C56 110(2) . . ?
C54 C4 C55 108(2) . . ?
C55 C4 C56 100.6(19) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C52 C51 125.7(7) . . ?
O2 C52 C53 114.9(7) . . ?
C51 C52 C53 119.5(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(9) . . ?
C40 C39 H39 120.1 . . ?
O1 C50 C51 125.4(8) . . ?
O1 C50 C49 115.9(8) . . ?
C51 C50 C49 118.7(8) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(8) . . ?
C15 C14 H14 119.7 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.3(8) . . ?
C16 C17 H17 119.3 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(9) . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 119.4(9) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Cl06 C01Y Cl09 112.7(7) . . ?
Cl06 C01Y H01Y 108.0 . . ?
Cl09 C01Y H01Y 108.0 . . ?
Cl00 C01Y Cl06 111.3(7) . . ?
Cl00 C01Y Cl09 108.7(6) . . ?
Cl00 C01Y H01Y 108.0 . . ?
Cl07 C01Z H01Z 106.8 . . ?
Cl08 C01Z Cl07 112.9(7) . . ?
Cl08 C01Z Cl1 112.3(8) . . ?
Cl08 C01Z H01Z 106.8 . . ?
Cl1 C01Z Cl07 110.7(8) . . ?
Cl1 C01Z H01Z 106.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C56 H56A 109.5 . . ?
C4 C56 H56B 109.5 . . ?
C4 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C4 C54 H54A 109.5 . . ?
C4 C54 H54B 109.5 . . ?
C4 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C4 C55 H55A 109.5 . . ?
C4 C55 H55B 109.5 . . ?
C4 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O2 C52 C51 -0.5(11) . . . . ?
Ir1 O2 C52 C53 179.1(5) . . . . ?
Ir1 O1 C50 C51 -2.6(11) . . . . ?
Ir1 O1 C50 C49 -179.4(5) . . . . ?
Ir1 N1 C11 N2 176.7(4) . . . . ?
Ir1 N1 C11 C10 -3.9(8) . . . . ?
Ir1 N1 C24 C23 4.7(13) . . . . ?
Ir1 N1 C24 C19 -175.9(5) . . . . ?
Ir1 N3 C35 N4 173.2(4) . . . . ?
Ir1 N3 C35 C34 -6.4(8) . . . . ?
Ir1 N3 C48 C47 9.3(12) . . . . ?
Ir1 N3 C48 C43 -171.3(5) . . . . ?
Ir1 C1 C10 C11 1.8(8) . . . . ?
Ir1 C1 C10 C9 179.6(5) . . . . ?
Ir1 C1 C2 C3 -177.4(5) . . . . ?
Ir1 C25 C34 C35 2.0(8) . . . . ?
Ir1 C25 C34 C33 -179.9(5) . . . . ?
Ir1 C25 C26 C27 -177.6(5) . . . . ?
Cl02 C45 C44 C43 -178.6(6) . . . . ?
Cl03 C46 C45 Cl02 -2.0(9) . . . . ?
Cl03 C46 C45 C44 178.5(6) . . . . ?
Cl04 C22 C23 C24 179.4(6) . . . . ?
Cl04 C22 C21 Cl05 0.4(10) . . . . ?
Cl04 C22 C21 C20 178.9(6) . . . . ?
Cl05 C21 C20 C19 -179.0(6) . . . . ?
N1 C11 C10 C1 1.4(9) . . . . ?
N1 C11 C10 C9 -176.1(7) . . . . ?
N3 C48 C43 N4 0.1(8) . . . . ?
N3 C48 C43 C44 -179.7(7) . . . . ?
N2 C11 C10 C1 -179.4(7) . . . . ?
N2 C11 C10 C9 3.0(13) . . . . ?
N2 C19 C20 C21 179.3(8) . . . . ?
N2 C19 C24 N1 -0.3(8) . . . . ?
N2 C19 C24 C23 179.2(7) . . . . ?
N4 C43 C44 C45 179.9(7) . . . . ?
C1 C10 C9 C8 -2.4(11) . . . . ?
C1 C2 C3 C8 -1.1(11) . . . . ?
C1 C2 C3 C4 174.9(7) . . . . ?
C11 N1 C24 C23 -179.0(8) . . . . ?
C11 N1 C24 C19 0.5(8) . . . . ?
C11 N2 C19 C20 179.3(8) . . . . ?
C11 N2 C19 C24 0.0(8) . . . . ?
C11 N2 C12 C13 -107.7(8) . . . . ?
C11 C10 C9 C8 175.0(7) . . . . ?
C10 C1 C2 C3 -2.1(11) . . . . ?
C22 C23 C24 N1 -179.9(7) . . . . ?
C22 C23 C24 C19 0.7(11) . . . . ?
C22 C21 C20 C19 2.5(12) . . . . ?
C37 C42 C41 C40 0.9(13) . . . . ?
C37 C38 C39 C40 -0.2(15) . . . . ?
C25 C34 C35 N3 2.9(9) . . . . ?
C25 C34 C35 N4 -176.6(7) . . . . ?
C25 C34 C33 C32 -1.9(11) . . . . ?
C25 C26 C27 C32 -2.5(11) . . . . ?
C25 C26 C27 C28 174.3(7) . . . . ?
C34 C25 C26 C27 -0.4(10) . . . . ?
C34 C33 C32 C27 -1.1(12) . . . . ?
C2 C1 C10 C11 -173.9(6) . . . . ?
C2 C1 C10 C9 3.8(10) . . . . ?
C2 C3 C4 C7 174.5(8) . . . . ?
C2 C3 C4 C6 -65.4(11) . . . . ?
C2 C3 C4 C5 57.1(11) . . . . ?
C2 C3 C4 C56 -124.3(17) . . . . ?
C2 C3 C4 C54 112(2) . . . . ?
C2 C3 C4 C55 -12.3(16) . . . . ?
C23 C22 C21 Cl05 179.5(6) . . . . ?
C23 C22 C21 C20 -2.0(12) . . . . ?
C26 C25 C34 C35 -175.4(6) . . . . ?
C26 C25 C34 C33 2.6(10) . . . . ?
C26 C27 C32 C33 3.2(11) . . . . ?
C26 C27 C28 C31 176.2(7) . . . . ?
C26 C27 C28 C29 -64.3(9) . . . . ?
C26 C27 C28 C30 54.9(9) . . . . ?
C36 N4 C35 N3 179.1(6) . . . . ?
C36 N4 C35 C34 -1.4(13) . . . . ?
C36 N4 C43 C48 -179.2(6) . . . . ?
C36 N4 C43 C44 0.6(12) . . . . ?
C36 C37 C42 C41 179.5(7) . . . . ?
C36 C37 C38 C39 -179.8(8) . . . . ?
C13 C18 C17 C16 -2.6(14) . . . . ?
C13 C14 C15 C16 -1.3(17) . . . . ?
C8 C3 C4 C7 -9.7(12) . . . . ?
C8 C3 C4 C6 110.4(10) . . . . ?
C8 C3 C4 C5 -127.1(10) . . . . ?
C8 C3 C4 C56 51.5(18) . . . . ?
C8 C3 C4 C54 -72(2) . . . . ?
C8 C3 C4 C55 163.5(14) . . . . ?
C35 N3 C48 C47 -179.5(7) . . . . ?
C35 N3 C48 C43 -0.1(8) . . . . ?
C35 N4 C36 C37 -101.0(8) . . . . ?
C35 N4 C43 C48 -0.2(7) . . . . ?
C35 N4 C43 C44 179.7(8) . . . . ?
C35 C34 C33 C32 175.7(7) . . . . ?
C21 C22 C23 C24 0.4(11) . . . . ?
C42 C37 C36 N4 -136.6(7) . . . . ?
C42 C37 C38 C39 0.9(13) . . . . ?
C42 C41 C40 C39 -0.2(15) . . . . ?
C47 C48 C43 N4 179.6(6) . . . . ?
C47 C48 C43 C44 -0.2(11) . . . . ?
C47 C46 C45 Cl02 178.5(6) . . . . ?
C47 C46 C45 C44 -1.0(12) . . . . ?
C3 C8 C9 C10 -1.0(12) . . . . ?
C48 N3 C35 N4 0.0(8) . . . . ?
C48 N3 C35 C34 -179.7(6) . . . . ?
C48 C47 C46 Cl03 -179.1(5) . . . . ?
C48 C47 C46 C45 0.4(11) . . . . ?
C48 C43 C44 C45 -0.3(11) . . . . ?
C33 C34 C35 N3 -174.9(7) . . . . ?
C33 C34 C35 N4 5.6(13) . . . . ?
C46 C47 C48 N3 179.5(7) . . . . ?
C46 C47 C48 C43 0.2(10) . . . . ?
C46 C45 C44 C43 0.9(11) . . . . ?
C19 N2 C11 N1 0.3(8) . . . . ?
C19 N2 C11 C10 -178.9(7) . . . . ?
C19 N2 C12 C13 69.6(9) . . . . ?
C12 N2 C11 N1 177.9(7) . . . . ?
C12 N2 C11 C10 -1.3(13) . . . . ?
C12 N2 C19 C20 1.4(12) . . . . ?
C12 N2 C19 C24 -177.9(6) . . . . ?
C12 C13 C18 C17 -178.4(8) . . . . ?
C12 C13 C14 C15 -179.6(9) . . . . ?
C20 C19 C24 N1 -179.6(7) . . . . ?
C20 C19 C24 C23 -0.1(12) . . . . ?
C41 C40 C39 C38 -0.2(16) . . . . ?
C32 C27 C28 C31 -7.3(11) . . . . ?
C32 C27 C28 C29 112.3(8) . . . . ?
C32 C27 C28 C30 -128.5(8) . . . . ?
C24 N1 C11 N2 -0.5(8) . . . . ?
C24 N1 C11 C10 178.9(6) . . . . ?
C24 C19 C20 C21 -1.5(12) . . . . ?
C9 C8 C3 C2 2.7(11) . . . . ?
C9 C8 C3 C4 -173.3(7) . . . . ?
C38 C37 C36 N4 44.1(10) . . . . ?
C38 C37 C42 C41 -1.2(12) . . . . ?
C18 C13 C12 N2 -153.4(7) . . . . ?
C18 C13 C14 C15 -0.2(14) . . . . ?
C18 C17 C16 C15 1.0(16) . . . . ?
C43 N4 C36 C37 77.8(8) . . . . ?
C43 N4 C35 N3 0.1(8) . . . . ?
C43 N4 C35 C34 179.7(7) . . . . ?
C28 C27 C32 C33 -173.4(7) . . . . ?
C52 C51 C50 O1 0.4(15) . . . . ?
C52 C51 C50 C49 177.2(8) . . . . ?
C50 C51 C52 O2 1.3(14) . . . . ?
C50 C51 C52 C53 -178.3(9) . . . . ?
C14 C13 C12 N2 26.0(11) . . . . ?
C14 C13 C18 C17 2.1(13) . . . . ?
C14 C15 C16 C17 0.9(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
####################################################################### 
# 
# 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_st325
_database_code_depnum_ccdc_archive 'CCDC 2393810'
loop_
_audit_author_name
_audit_author_address
'Bezzubov S.I.'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2025-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H46 Ir N6, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C68 H48 Cl2 F3 Ir N6 O3 S'
_chemical_formula_weight         1349.28
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4597(3)
_cell_length_b                   27.2824(7)
_cell_length_c                   16.6337(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.4360(10)
_cell_angle_gamma                90
_cell_volume                     5652.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      32.86
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.485
_exptl_absorpt_coefficient_mu    2.560
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0642 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.8158.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            78855
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.186
_diffrn_reflns_theta_min         2.018
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16679
_reflns_number_total             20858
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.079
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         20858
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+7.0070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0785
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F4-C0 \\sim F1-C67 \\sim F5-C67 \\sim F2-C0 \\sim F3-C0 \\sim F0-C67
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C0) = Uanis(C67) = Uanis(F0) = Uanis(F3) = Uanis(F4) = Uanis(F1) =
Uanis(F5) = Uanis(F2)
4. Others
 Fixed Sof: F0(0.5) F1(0.5) F2(0.5) C0(0.5) C67(0.5) F3(0.5) F4(0.5) F5(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C026(H02A,H02B)
5.b Me refined with riding coordinates:
 C65(H65A,H65B,H65C)
5.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C25(H25), C52(H52), C18(H18), C58(H58), C3(H3), C61(H61), C5(H5),
 C51(H51), C29(H29), C13(H13), C24(H24), C2(H2), C22(H22), C19(H19), C17(H17),
 C23(H23), C55(H55), C4(H4), C56(H56), C63(H63), C50(H50), C64(H64), C43(H43),
 C30(H30), C32(H32), C9(H9), C12(H12), C46(H46), C36(H36), C40(H40), C11(H11),
 C10(H10), C37(H37), C38(H38), C49(H49), C39(H39), C45(H45), C44(H44), C31(H31)
5.d Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.22644(2) 0.57160(2) 0.32864(2) 0.01431(3) Uani 1 1 d . . . . .
S002 S 0.95743(7) 0.80880(4) 0.39403(5) 0.04158(19) Uani 1 1 d . . . . .
Cl1 Cl -0.35966(8) 0.43711(4) 0.37323(6) 0.0510(2) Uani 1 1 d . . . . .
Cl Cl -0.17197(8) 0.47379(4) 0.29138(6) 0.0527(2) Uani 1 1 d . . . . .
N1 N 0.12483(16) 0.52651(7) 0.26201(12) 0.0156(4) Uani 1 1 d . . . . .
N4 N 0.30687(16) 0.67523(7) 0.49770(12) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.09112(17) 0.45189(7) 0.21402(12) 0.0182(4) Uani 1 1 d . . . . .
N5 N 0.33196(17) 0.56561(7) 0.22880(12) 0.0180(4) Uani 1 1 d . . . . .
N6 N 0.21599(16) 0.64255(7) 0.26907(12) 0.0176(4) Uani 1 1 d . . . . .
N3 N 0.31749(16) 0.61382(7) 0.41012(12) 0.0168(4) Uani 1 1 d . . . . .
C28 C 0.1193(2) 0.58209(8) 0.41599(15) 0.0182(4) Uani 1 1 d . . . . .
C7 C 0.14912(19) 0.47861(8) 0.26885(14) 0.0164(4) Uani 1 1 d . . . . .
C15 C -0.04970(19) 0.47585(9) 0.10477(15) 0.0185(4) Uani 1 1 d . . . . .
C14 C 0.02406(19) 0.48418(8) 0.17102(14) 0.0171(4) Uani 1 1 d . . . . .
C41 C 0.4088(2) 0.67734(9) 0.46505(15) 0.0190(5) Uani 1 1 d . . . . .
C27 C 0.04365(19) 0.53006(8) 0.20320(14) 0.0160(4) Uani 1 1 d . . . . .
C6 C 0.22534(19) 0.46441(8) 0.33202(14) 0.0171(4) Uani 1 1 d . . . . .
C26 C -0.01947(19) 0.57175(9) 0.17954(14) 0.0176(4) Uani 1 1 d . . . . .
C1 C 0.26631(19) 0.50592(8) 0.37427(14) 0.0163(4) Uani 1 1 d . . . . .
O00K O 0.9192(3) 0.76698(11) 0.34824(17) 0.0614(8) Uani 1 1 d . . . . .
C16 C -0.0694(2) 0.42988(10) 0.06801(16) 0.0243(5) Uani 1 1 d . . . . .
H16 H -0.0341 0.4015 0.0885 0.029 Uiso 1 1 calc R U . . .
C21 C -0.0899(2) 0.56591(9) 0.11209(15) 0.0202(5) Uani 1 1 d . . . . .
O00N O 0.9058(2) 0.81679(12) 0.46908(16) 0.0608(8) Uani 1 1 d . . . . .
C25 C -0.0183(2) 0.61562(9) 0.22307(16) 0.0206(5) Uani 1 1 d . . . . .
H25 H 0.0248 0.6181 0.2708 0.025 Uiso 1 1 calc R U . . .
C20 C -0.1034(2) 0.51807(9) 0.07410(15) 0.0202(5) Uani 1 1 d . . . . .
C52 C 0.5299(2) 0.58100(9) 0.33684(15) 0.0213(5) Uani 1 1 d . . . . .
H52 H 0.4739 0.5573 0.3356 0.026 Uiso 1 1 calc R U . . .
C18 C -0.1912(2) 0.46706(11) -0.02828(16) 0.0265(6) Uani 1 1 d . . . . .
H18 H -0.2391 0.4642 -0.0733 0.032 Uiso 1 1 calc R U . . .
C58 C 0.4156(2) 0.60665(11) 0.11928(16) 0.0253(5) Uani 1 1 d . . . . .
H58 H 0.4224 0.6354 0.0876 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3699(2) 0.44931(10) 0.45859(16) 0.0245(5) Uani 1 1 d . . . . .
H3 H 0.4192 0.4442 0.5023 0.029 Uiso 1 1 calc R U . . .
C61 C 0.2857(2) 0.69375(10) 0.16566(17) 0.0268(6) Uani 1 1 d . . . . .
H61 H 0.3300 0.6970 0.1203 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2577(2) 0.41668(9) 0.35243(16) 0.0216(5) Uani 1 1 d . . . . .
H5 H 0.2304 0.3895 0.3226 0.026 Uiso 1 1 calc R U . . .
C51 C 0.6260(2) 0.57053(11) 0.30144(16) 0.0261(5) Uani 1 1 d . . . . .
H51 H 0.6355 0.5403 0.2743 0.031 Uiso 1 1 calc R U . . .
C29 C 0.0199(2) 0.55856(10) 0.42409(17) 0.0257(5) Uani 1 1 d . . . . .
H29 H -0.0017 0.5343 0.3860 0.031 Uiso 1 1 calc R U . . .
C13 C 0.1792(2) 0.38013(10) 0.15919(16) 0.0238(5) Uani 1 1 d . . . . .
H13 H 0.2339 0.4007 0.1392 0.029 Uiso 1 1 calc R U . . .
C24 C -0.0789(2) 0.65532(9) 0.19777(18) 0.0258(5) Uani 1 1 d . . . . .
H24 H -0.0771 0.6851 0.2273 0.031 Uiso 1 1 calc R U . . .
C60 C 0.2797(2) 0.64905(9) 0.20528(15) 0.0193(5) Uani 1 1 d . . . . .
C54 C 0.41501(19) 0.63827(8) 0.41275(14) 0.0172(4) Uani 1 1 d . . . . .
C2 C 0.3393(2) 0.49676(9) 0.43793(15) 0.0212(5) Uani 1 1 d . . . . .
H2 H 0.3685 0.5236 0.4677 0.025 Uiso 1 1 calc R U . . .
C47 C 0.5860(2) 0.70583(9) 0.42762(16) 0.0227(5) Uani 1 1 d . . . . .
C22 C -0.1492(2) 0.60746(10) 0.08724(17) 0.0261(5) Uani 1 1 d . . . . .
H22 H -0.1948 0.6052 0.0408 0.031 Uiso 1 1 calc R U . . .
C33 C 0.1479(2) 0.61735(9) 0.47521(15) 0.0186(4) Uani 1 1 d . . . . .
C19 C -0.1728(2) 0.51199(10) 0.00649(16) 0.0250(5) Uani 1 1 d . . . . .
H19 H -0.2080 0.5400 -0.0157 0.030 Uiso 1 1 calc R U . . .
C17 C -0.1393(2) 0.42573(10) 0.00270(17) 0.0270(5) Uani 1 1 d . . . . .
H17 H -0.1520 0.3946 -0.0212 0.032 Uiso 1 1 calc R U . . .
C34 C 0.2550(2) 0.63609(9) 0.46376(14) 0.0182(4) Uani 1 1 d . . . . .
C23 C -0.1429(2) 0.65102(10) 0.12800(19) 0.0285(6) Uani 1 1 d . . . . .
H23 H -0.1825 0.6786 0.1086 0.034 Uiso 1 1 calc R U . . .
C55 C 0.3870(2) 0.52491(9) 0.20938(15) 0.0216(5) Uani 1 1 d . . . . .
H55 H 0.3758 0.4958 0.2395 0.026 Uiso 1 1 calc R U . . .
C8 C 0.0966(2) 0.39964(8) 0.20260(15) 0.0183(4) Uani 1 1 d . . . . .
C42 C 0.4923(2) 0.71372(9) 0.47341(15) 0.0210(5) Uani 1 1 d . . . . .
C4 C 0.3292(2) 0.40929(9) 0.41588(17) 0.0251(5) Uani 1 1 d . . . . .
H4 H 0.3506 0.3770 0.4304 0.030 Uiso 1 1 calc R U . . .
C59 C 0.3447(2) 0.60580(9) 0.18256(15) 0.0194(5) Uani 1 1 d . . . . .
C35 C 0.2589(2) 0.70765(9) 0.55493(15) 0.0204(5) Uani 1 1 d . . . . .
C57 C 0.4765(2) 0.56539(11) 0.10232(17) 0.0287(6) Uani 1 1 d . . . . .
F0 F 0.8198(6) 0.8645(3) 0.3086(4) 0.0781(9) Uani 0.5 1 d D . P A 1
C56 C 0.4588(2) 0.52371(11) 0.14765(17) 0.0267(6) Uani 1 1 d . . . . .
H56 H 0.4962 0.4943 0.1362 0.032 Uiso 1 1 calc R U . . .
C63 C 0.1655(2) 0.72712(9) 0.25930(17) 0.0267(6) Uani 1 1 d . . . . .
H63 H 0.1260 0.7538 0.2805 0.032 Uiso 1 1 calc R U . . .
C50 C 0.7095(2) 0.60467(12) 0.30577(19) 0.0320(6) Uani 1 1 d . . . . .
H50 H 0.7755 0.5978 0.2808 0.038 Uiso 1 1 calc R U . . .
C64 C 0.1615(2) 0.68168(9) 0.29534(16) 0.0219(5) Uani 1 1 d . . . . .
H64 H 0.1180 0.6778 0.3410 0.026 Uiso 1 1 calc R U . . .
C48 C 0.5995(2) 0.66056(10) 0.38167(16) 0.0222(5) Uani 1 1 d . . . . .
C43 C 0.4829(2) 0.75694(10) 0.51883(18) 0.0277(6) Uani 1 1 d . . . . .
H43 H 0.4217 0.7617 0.5509 0.033 Uiso 1 1 calc R U . . .
C30 C -0.0472(2) 0.56996(11) 0.48656(18) 0.0323(6) Uani 1 1 d . . . . .
H30 H -0.1141 0.5536 0.4905 0.039 Uiso 1 1 calc R U . . .
C32 C 0.0802(2) 0.62883(10) 0.53846(16) 0.0254(5) Uani 1 1 d . . . . .
H32 H 0.1011 0.6526 0.5775 0.031 Uiso 1 1 calc R U . . .
C62 C 0.2271(3) 0.73378(9) 0.19220(17) 0.0285(6) Uani 1 1 d . . . . .
C9 C 0.0170(2) 0.37010(10) 0.23388(17) 0.0245(5) Uani 1 1 d . . . . .
H9 H -0.0385 0.3839 0.2648 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1813(3) 0.32980(11) 0.14497(18) 0.0321(6) Uani 1 1 d . . . . .
H12 H 0.2374 0.3158 0.1149 0.039 Uiso 1 1 calc R U . . .
C53 C 0.5137(2) 0.62627(9) 0.37464(14) 0.0189(5) Uani 1 1 d . . . . .
C46 C 0.6645(2) 0.74313(11) 0.42872(18) 0.0280(6) Uani 1 1 d . . . . .
H46 H 0.7280 0.7386 0.3991 0.034 Uiso 1 1 calc R U . . .
C36 C 0.1805(2) 0.74025(10) 0.52811(17) 0.0252(5) Uani 1 1 d . . . . .
H36 H 0.1630 0.7430 0.4724 0.030 Uiso 1 1 calc R U . . .
O01W O 1.0701(2) 0.81446(14) 0.39849(18) 0.0715(10) Uani 1 1 d . . . . .
C40 C 0.2867(2) 0.70367(10) 0.63571(16) 0.0266(5) Uani 1 1 d . . . . .
H40 H 0.3405 0.6812 0.6534 0.032 Uiso 1 1 calc R U . . .
C65 C 0.5595(3) 0.56663(15) 0.0390(2) 0.0484(9) Uani 1 1 d . . . . .
H65A H 0.5599 0.5991 0.0137 0.073 Uiso 1 1 calc R U . . .
H65B H 0.6303 0.5599 0.0635 0.073 Uiso 1 1 calc R U . . .
H65C H 0.5428 0.5417 -0.0019 0.073 Uiso 1 1 calc R U . . .
C11 C 0.1016(3) 0.30040(10) 0.1748(2) 0.0366(7) Uani 1 1 d . . . . .
H11 H 0.1027 0.2661 0.1647 0.044 Uiso 1 1 calc R U . . .
C10 C 0.0203(3) 0.32015(11) 0.2191(2) 0.0345(7) Uani 1 1 d . . . . .
H10 H -0.0339 0.2994 0.2396 0.041 Uiso 1 1 calc R U . . .
C37 C 0.1279(2) 0.76877(11) 0.58382(19) 0.0304(6) Uani 1 1 d . . . . .
H37 H 0.0733 0.7909 0.5662 0.037 Uiso 1 1 calc R U . . .
C38 C 0.1544(3) 0.76525(11) 0.66477(19) 0.0338(7) Uani 1 1 d . . . . .
H38 H 0.1179 0.7847 0.7027 0.041 Uiso 1 1 calc R U . . .
C49 C 0.6966(2) 0.64827(11) 0.34603(19) 0.0304(6) Uani 1 1 d . . . . .
H49 H 0.7551 0.6706 0.3498 0.036 Uiso 1 1 calc R U . . .
C39 C 0.2344(3) 0.73322(11) 0.69043(18) 0.0333(7) Uani 1 1 d . . . . .
H39 H 0.2538 0.7314 0.7460 0.040 Uiso 1 1 calc R U . . .
F1 F 0.9763(6) 0.8495(2) 0.2550(4) 0.0781(9) Uani 0.5 1 d D . P A 1
C026 C -0.2398(3) 0.47138(12) 0.3824(2) 0.0370(7) Uani 1 1 d . . . . .
H02A H -0.2568 0.5051 0.3999 0.044 Uiso 1 1 calc R U . . .
H02B H -0.1923 0.4563 0.4242 0.044 Uiso 1 1 calc R U . . .
C45 C 0.6517(2) 0.78585(11) 0.47150(19) 0.0334(6) Uani 1 1 d . . . . .
H45 H 0.7049 0.8108 0.4697 0.040 Uiso 1 1 calc R U . . .
C44 C 0.5612(2) 0.79247(11) 0.51727(19) 0.0321(6) Uani 1 1 d . . . . .
H44 H 0.5532 0.8217 0.5477 0.038 Uiso 1 1 calc R U . . .
C31 C -0.0176(2) 0.60506(12) 0.54350(18) 0.0332(7) Uani 1 1 d . . . . .
H31 H -0.0644 0.6127 0.5859 0.040 Uiso 1 1 calc R U . . .
F2 F 0.9084(5) 0.9033(2) 0.3828(4) 0.0781(9) Uani 0.5 1 d D . P B 2
C66 C 0.2303(3) 0.78226(11) 0.1491(2) 0.0409(8) Uani 1 1 d . . . . .
H66A H 0.3048 0.7904 0.1371 0.061 Uiso 1 1 calc R U . . .
H66B H 0.2004 0.8078 0.1834 0.061 Uiso 1 1 calc R U . . .
H66C H 0.1878 0.7801 0.0989 0.061 Uiso 1 1 calc R U . . .
C0 C 0.9024(8) 0.8616(4) 0.3402(5) 0.0781(9) Uani 0.5 1 d D . P B 2
C67 C 0.9253(7) 0.8579(3) 0.3256(6) 0.0781(9) Uani 0.5 1 d D . P A 1
F3 F 0.7959(6) 0.8534(3) 0.3297(4) 0.0781(9) Uani 0.5 1 d D . P B 2
F4 F 0.9472(6) 0.8674(2) 0.2681(4) 0.0781(9) Uani 0.5 1 d D . P B 2
F5 F 0.9629(5) 0.9016(2) 0.3503(4) 0.0781(9) Uani 0.5 1 d D . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.0673(19) . ?
Ir1 N5 2.150(2) . ?
Ir1 N6 2.177(2) . ?
Ir1 N3 2.091(2) . ?
Ir1 C28 2.018(2) . ?
Ir1 C1 2.004(2) . ?
S002 O00K 1.446(3) . ?
S002 O00N 1.435(3) . ?
S002 O01W 1.413(3) . ?
S002 C0 1.820(11) . ?
S002 C67 1.796(11) . ?
Cl1 C026 1.766(3) . ?
Cl C026 1.754(3) . ?
N1 C7 1.346(3) . ?
N1 C27 1.393(3) . ?
N4 C41 1.395(3) . ?
N4 C34 1.363(3) . ?
N4 C35 1.440(3) . ?
N2 C7 1.361(3) . ?
N2 C14 1.399(3) . ?
N2 C8 1.440(3) . ?
N5 C55 1.348(3) . ?
N5 C59 1.351(3) . ?
N6 C60 1.353(3) . ?
N6 C64 1.344(3) . ?
N3 C54 1.386(3) . ?
N3 C34 1.344(3) . ?
C28 C29 1.404(4) . ?
C28 C33 1.416(3) . ?
C7 C6 1.451(3) . ?
C15 C14 1.435(3) . ?
C15 C16 1.414(3) . ?
C15 C20 1.421(3) . ?
C14 C27 1.381(3) . ?
C41 C54 1.379(3) . ?
C41 C42 1.442(3) . ?
C27 C26 1.432(3) . ?
C6 C1 1.421(3) . ?
C6 C5 1.402(3) . ?
C26 C21 1.416(3) . ?
C26 C25 1.399(3) . ?
C1 C2 1.401(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(4) . ?
C21 C20 1.458(3) . ?
C21 C22 1.409(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.380(3) . ?
C20 C19 1.411(4) . ?
C52 H52 0.9500 . ?
C52 C51 1.378(4) . ?
C52 C53 1.402(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(4) . ?
C18 C17 1.392(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.391(4) . ?
C58 C57 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.390(4) . ?
C3 C4 1.391(4) . ?
C61 H61 0.9500 . ?
C61 C60 1.389(3) . ?
C61 C62 1.392(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(4) . ?
C51 H51 0.9500 . ?
C51 C50 1.397(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(4) . ?
C13 H13 0.9500 . ?
C13 C8 1.378(4) . ?
C13 C12 1.394(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.397(4) . ?
C60 C59 1.485(4) . ?
C54 C53 1.436(3) . ?
C2 H2 0.9500 . ?
C47 C42 1.426(4) . ?
C47 C48 1.464(4) . ?
C47 C46 1.412(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(4) . ?
C33 C34 1.446(3) . ?
C33 C32 1.400(4) . ?
C19 H19 0.9500 . ?
C17 H17 0.9500 . ?
C23 H23 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.379(4) . ?
C8 C9 1.389(4) . ?
C42 C43 1.407(4) . ?
C4 H4 0.9500 . ?
C35 C36 1.387(4) . ?
C35 C40 1.383(4) . ?
C57 C56 1.385(4) . ?
C57 C65 1.496(4) . ?
F0 C67 1.350(7) . ?
C56 H56 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.378(3) . ?
C63 C62 1.383(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.376(4) . ?
C64 H64 0.9500 . ?
C48 C53 1.423(4) . ?
C48 C49 1.402(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.384(4) . ?
C62 C66 1.505(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.378(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.377(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.390(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.377(5) . ?
C10 H10 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.382(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(5) . ?
C49 H49 0.9500 . ?
C39 H39 0.9500 . ?
F1 C67 1.369(7) . ?
C026 H02A 0.9900 . ?
C026 H02B 0.9900 . ?
C45 H45 0.9500 . ?
C45 C44 1.389(4) . ?
C44 H44 0.9500 . ?
C31 H31 0.9500 . ?
F2 C0 1.342(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C0 F3 1.352(7) . ?
C0 F4 1.345(6) . ?
C67 F5 1.341(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N5 85.34(8) . . ?
N1 Ir1 N6 104.85(7) . . ?
N1 Ir1 N3 171.94(8) . . ?
N5 Ir1 N6 75.33(8) . . ?
N3 Ir1 N5 102.13(8) . . ?
N3 Ir1 N6 80.24(8) . . ?
C28 Ir1 N1 93.61(9) . . ?
C28 Ir1 N5 174.42(9) . . ?
C28 Ir1 N6 99.70(9) . . ?
C28 Ir1 N3 79.25(9) . . ?
C1 Ir1 N1 79.26(8) . . ?
C1 Ir1 N5 94.24(9) . . ?
C1 Ir1 N6 168.24(9) . . ?
C1 Ir1 N3 96.99(9) . . ?
C1 Ir1 C28 90.94(10) . . ?
O00K S002 C0 104.5(3) . . ?
O00K S002 C67 100.9(3) . . ?
O00N S002 O00K 115.39(19) . . ?
O00N S002 C0 97.8(3) . . ?
O00N S002 C67 109.9(3) . . ?
O01W S002 O00K 115.3(2) . . ?
O01W S002 O00N 113.84(18) . . ?
O01W S002 C0 107.5(3) . . ?
O01W S002 C67 99.0(3) . . ?
C7 N1 Ir1 113.52(15) . . ?
C7 N1 C27 106.54(19) . . ?
C27 N1 Ir1 139.41(16) . . ?
C41 N4 C35 129.0(2) . . ?
C34 N4 C41 107.3(2) . . ?
C34 N4 C35 123.7(2) . . ?
C7 N2 C14 107.80(19) . . ?
C7 N2 C8 126.3(2) . . ?
C14 N2 C8 125.9(2) . . ?
C55 N5 Ir1 124.90(17) . . ?
C55 N5 C59 117.7(2) . . ?
C59 N5 Ir1 117.43(16) . . ?
C60 N6 Ir1 116.35(16) . . ?
C64 N6 Ir1 125.67(17) . . ?
C64 N6 C60 117.5(2) . . ?
C54 N3 Ir1 138.29(16) . . ?
C34 N3 Ir1 111.42(16) . . ?
C34 N3 C54 106.5(2) . . ?
C29 C28 Ir1 127.25(19) . . ?
C29 C28 C33 116.8(2) . . ?
C33 C28 Ir1 115.95(18) . . ?
N1 C7 N2 110.4(2) . . ?
N1 C7 C6 117.5(2) . . ?
N2 C7 C6 132.0(2) . . ?
C16 C15 C14 125.0(2) . . ?
C16 C15 C20 119.2(2) . . ?
C20 C15 C14 115.7(2) . . ?
N2 C14 C15 131.0(2) . . ?
C27 C14 N2 106.0(2) . . ?
C27 C14 C15 123.0(2) . . ?
N4 C41 C42 130.7(2) . . ?
C54 C41 N4 106.2(2) . . ?
C54 C41 C42 122.8(2) . . ?
N1 C27 C26 129.2(2) . . ?
C14 C27 N1 109.1(2) . . ?
C14 C27 C26 121.5(2) . . ?
C1 C6 C7 111.5(2) . . ?
C5 C6 C7 127.0(2) . . ?
C5 C6 C1 121.5(2) . . ?
C21 C26 C27 117.0(2) . . ?
C25 C26 C27 122.6(2) . . ?
C25 C26 C21 120.3(2) . . ?
C6 C1 Ir1 116.28(17) . . ?
C2 C1 Ir1 126.58(18) . . ?
C2 C1 C6 116.7(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 H16 119.6 . . ?
C26 C21 C20 120.5(2) . . ?
C22 C21 C26 116.9(2) . . ?
C22 C21 C20 122.6(2) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 121.0(2) . . ?
C24 C25 H25 119.5 . . ?
C15 C20 C21 121.5(2) . . ?
C19 C20 C15 117.7(2) . . ?
C19 C20 C21 120.8(2) . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.7(3) . . ?
C53 C52 H52 119.7 . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0(3) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.2(3) . . ?
C62 C61 H61 119.9 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 H5 120.1 . . ?
C52 C51 H51 120.2 . . ?
C52 C51 C50 119.6(3) . . ?
C50 C51 H51 120.2 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.3(2) . . ?
C30 C29 H29 119.4 . . ?
C8 C13 H13 120.4 . . ?
C8 C13 C12 119.1(3) . . ?
C12 C13 H13 120.4 . . ?
C25 C24 H24 120.5 . . ?
C25 C24 C23 119.0(3) . . ?
C23 C24 H24 120.5 . . ?
N6 C60 C61 121.8(2) . . ?
N6 C60 C59 115.5(2) . . ?
C61 C60 C59 122.7(2) . . ?
N3 C54 C53 129.5(2) . . ?
C41 C54 N3 109.2(2) . . ?
C41 C54 C53 121.1(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2 119.3 . . ?
C42 C47 C48 120.9(2) . . ?
C46 C47 C42 117.4(2) . . ?
C46 C47 C48 121.7(3) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.0(3) . . ?
C23 C22 H22 119.0 . . ?
C28 C33 C34 111.4(2) . . ?
C32 C33 C28 121.9(2) . . ?
C32 C33 C34 126.5(2) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 C20 122.2(3) . . ?
C18 C19 H19 118.9 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
N4 C34 C33 130.7(2) . . ?
N3 C34 N4 110.6(2) . . ?
N3 C34 C33 118.7(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.7 . . ?
N5 C55 H55 118.6 . . ?
N5 C55 C56 122.8(2) . . ?
C56 C55 H55 118.6 . . ?
C13 C8 N2 119.4(2) . . ?
C13 C8 C9 121.4(2) . . ?
C9 C8 N2 119.2(2) . . ?
C47 C42 C41 116.3(2) . . ?
C43 C42 C41 124.0(2) . . ?
C43 C42 C47 119.6(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
N5 C59 C58 122.0(2) . . ?
N5 C59 C60 115.3(2) . . ?
C58 C59 C60 122.7(2) . . ?
C36 C35 N4 118.8(2) . . ?
C40 C35 N4 119.7(2) . . ?
C40 C35 C36 121.4(2) . . ?
C58 C57 C65 121.0(3) . . ?
C56 C57 C58 117.3(3) . . ?
C56 C57 C65 121.6(3) . . ?
C55 C56 C57 120.0(3) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C64 C63 H63 120.1 . . ?
C64 C63 C62 119.7(3) . . ?
C62 C63 H63 120.1 . . ?
C51 C50 H50 119.8 . . ?
C49 C50 C51 120.4(3) . . ?
C49 C50 H50 119.8 . . ?
N6 C64 C63 123.3(3) . . ?
N6 C64 H64 118.4 . . ?
C63 C64 H64 118.4 . . ?
C53 C48 C47 120.1(2) . . ?
C49 C48 C47 122.3(2) . . ?
C49 C48 C53 117.5(2) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 H43 119.6 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.7(3) . . ?
C31 C30 H30 119.6 . . ?
C33 C32 H32 120.4 . . ?
C31 C32 C33 119.2(2) . . ?
C31 C32 H32 120.4 . . ?
C61 C62 C66 121.2(3) . . ?
C63 C62 C61 117.4(2) . . ?
C63 C62 C66 121.4(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H9 120.7 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 H12 120.1 . . ?
C52 C53 C54 122.2(2) . . ?
C52 C53 C48 120.0(2) . . ?
C48 C53 C54 117.6(2) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 C47 121.9(3) . . ?
C45 C46 H46 119.1 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.0(3) . . ?
C37 C36 H36 120.5 . . ?
C35 C40 H40 120.7 . . ?
C35 C40 C39 118.7(3) . . ?
C39 C40 H40 120.7 . . ?
C57 C65 H65A 109.5 . . ?
C57 C65 H65B 109.5 . . ?
C57 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.6 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C50 C49 C48 121.7(3) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C40 C39 H39 119.7 . . ?
C38 C39 C40 120.6(3) . . ?
C38 C39 H39 119.7 . . ?
Cl1 C026 H02A 109.3 . . ?
Cl1 C026 H02B 109.3 . . ?
Cl C026 Cl1 111.70(19) . . ?
Cl C026 H02A 109.3 . . ?
Cl C026 H02B 109.3 . . ?
H02A C026 H02B 107.9 . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C44 120.0(3) . . ?
C44 C45 H45 120.0 . . ?
C43 C44 C45 120.3(3) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C62 C66 H66A 109.5 . . ?
C62 C66 H66B 109.5 . . ?
C62 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
F2 C0 S002 113.3(6) . . ?
F2 C0 F3 104.4(7) . . ?
F2 C0 F4 110.7(8) . . ?
F3 C0 S002 106.9(6) . . ?
F4 C0 S002 111.8(6) . . ?
F4 C0 F3 109.4(8) . . ?
F0 C67 S002 115.6(7) . . ?
F0 C67 F1 108.2(8) . . ?
F1 C67 S002 108.5(6) . . ?
F5 C67 S002 113.5(6) . . ?
F5 C67 F0 106.1(7) . . ?
F5 C67 F1 104.2(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C7 N2 -170.07(16) . . . . ?
Ir1 N1 C7 C6 12.2(3) . . . . ?
Ir1 N1 C27 C14 166.80(19) . . . . ?
Ir1 N1 C27 C26 -17.5(4) . . . . ?
Ir1 N5 C55 C56 -175.9(2) . . . . ?
Ir1 N5 C59 C58 176.38(19) . . . . ?
Ir1 N5 C59 C60 -2.3(3) . . . . ?
Ir1 N6 C60 C61 -175.56(19) . . . . ?
Ir1 N6 C60 C59 2.6(3) . . . . ?
Ir1 N6 C64 C63 173.8(2) . . . . ?
Ir1 N3 C54 C41 151.2(2) . . . . ?
Ir1 N3 C54 C53 -33.1(4) . . . . ?
Ir1 N3 C34 N4 -159.31(16) . . . . ?
Ir1 N3 C34 C33 19.1(3) . . . . ?
Ir1 C28 C29 C30 -178.8(2) . . . . ?
Ir1 C28 C33 C34 -4.8(3) . . . . ?
Ir1 C28 C33 C32 179.0(2) . . . . ?
Ir1 C1 C2 C3 -172.5(2) . . . . ?
N1 C7 C6 C1 -3.2(3) . . . . ?
N1 C7 C6 C5 176.5(2) . . . . ?
N1 C27 C26 C21 174.0(2) . . . . ?
N1 C27 C26 C25 -10.1(4) . . . . ?
N4 C41 C54 N3 2.7(3) . . . . ?
N4 C41 C54 C53 -173.4(2) . . . . ?
N4 C41 C42 C47 -176.6(2) . . . . ?
N4 C41 C42 C43 -1.0(4) . . . . ?
N4 C35 C36 C37 174.9(2) . . . . ?
N4 C35 C40 C39 -176.0(2) . . . . ?
N2 C7 C6 C1 179.7(3) . . . . ?
N2 C7 C6 C5 -0.6(5) . . . . ?
N2 C14 C27 N1 2.9(3) . . . . ?
N2 C14 C27 C26 -173.2(2) . . . . ?
N2 C8 C9 C10 176.8(2) . . . . ?
N5 C55 C56 C57 -0.3(4) . . . . ?
N6 C60 C59 N5 -0.2(3) . . . . ?
N6 C60 C59 C58 -178.9(2) . . . . ?
N3 C54 C53 C52 -10.5(4) . . . . ?
N3 C54 C53 C48 174.3(2) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C28 C33 C34 N4 168.0(2) . . . . ?
C28 C33 C34 N3 -10.0(3) . . . . ?
C28 C33 C32 C31 0.1(4) . . . . ?
C7 N1 C27 C14 -3.8(3) . . . . ?
C7 N1 C27 C26 171.9(2) . . . . ?
C7 N2 C14 C15 177.1(2) . . . . ?
C7 N2 C14 C27 -0.9(3) . . . . ?
C7 N2 C8 C13 -79.9(3) . . . . ?
C7 N2 C8 C9 101.7(3) . . . . ?
C7 C6 C1 Ir1 -7.9(3) . . . . ?
C7 C6 C1 C2 178.8(2) . . . . ?
C7 C6 C5 C4 -178.3(3) . . . . ?
C15 C14 C27 N1 -175.3(2) . . . . ?
C15 C14 C27 C26 8.6(4) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C15 C20 C19 C18 1.6(4) . . . . ?
C14 N2 C7 N1 -1.5(3) . . . . ?
C14 N2 C7 C6 175.7(3) . . . . ?
C14 N2 C8 C13 100.8(3) . . . . ?
C14 N2 C8 C9 -77.6(3) . . . . ?
C14 C15 C16 C17 -177.8(3) . . . . ?
C14 C15 C20 C21 -4.6(4) . . . . ?
C14 C15 C20 C19 177.0(2) . . . . ?
C14 C27 C26 C21 -10.8(3) . . . . ?
C14 C27 C26 C25 165.1(2) . . . . ?
C41 N4 C34 N3 -1.3(3) . . . . ?
C41 N4 C34 C33 -179.4(3) . . . . ?
C41 N4 C35 C36 105.9(3) . . . . ?
C41 N4 C35 C40 -78.1(3) . . . . ?
C41 C54 C53 C52 164.7(2) . . . . ?
C41 C54 C53 C48 -10.5(3) . . . . ?
C41 C42 C43 C44 -173.0(3) . . . . ?
C27 N1 C7 N2 3.3(3) . . . . ?
C27 N1 C7 C6 -174.4(2) . . . . ?
C27 C26 C21 C20 5.5(3) . . . . ?
C27 C26 C21 C22 -177.9(2) . . . . ?
C27 C26 C25 C24 178.9(2) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
C6 C5 C4 C3 -0.9(4) . . . . ?
C26 C21 C20 C15 2.1(4) . . . . ?
C26 C21 C20 C19 -179.5(2) . . . . ?
C26 C21 C22 C23 -2.7(4) . . . . ?
C26 C25 C24 C23 0.7(4) . . . . ?
C1 C6 C5 C4 1.3(4) . . . . ?
O00K S002 C0 F2 165.7(6) . . . . ?
O00K S002 C0 F3 51.3(6) . . . . ?
O00K S002 C0 F4 -68.4(6) . . . . ?
O00K S002 C67 F0 63.6(6) . . . . ?
O00K S002 C67 F1 -58.2(6) . . . . ?
O00K S002 C67 F5 -173.5(6) . . . . ?
C16 C15 C14 N2 -0.1(4) . . . . ?
C16 C15 C14 C27 177.6(3) . . . . ?
C16 C15 C20 C21 177.0(2) . . . . ?
C16 C15 C20 C19 -1.4(4) . . . . ?
C21 C26 C25 C24 -5.3(4) . . . . ?
C21 C20 C19 C18 -176.8(3) . . . . ?
C21 C22 C23 C24 -1.8(4) . . . . ?
O00N S002 C0 F2 46.9(7) . . . . ?
O00N S002 C0 F3 -67.5(6) . . . . ?
O00N S002 C0 F4 172.7(6) . . . . ?
O00N S002 C67 F0 -58.7(7) . . . . ?
O00N S002 C67 F1 179.5(5) . . . . ?
O00N S002 C67 F5 64.2(7) . . . . ?
C25 C26 C21 C20 -170.5(2) . . . . ?
C25 C26 C21 C22 6.1(4) . . . . ?
C25 C24 C23 C22 2.8(4) . . . . ?
C20 C15 C14 N2 -178.4(2) . . . . ?
C20 C15 C14 C27 -0.7(4) . . . . ?
C20 C15 C16 C17 0.5(4) . . . . ?
C20 C21 C22 C23 173.9(3) . . . . ?
C52 C51 C50 C49 0.9(4) . . . . ?
C58 C57 C56 C55 -3.1(4) . . . . ?
C61 C60 C59 N5 177.9(2) . . . . ?
C61 C60 C59 C58 -0.8(4) . . . . ?
C5 C6 C1 Ir1 172.4(2) . . . . ?
C5 C6 C1 C2 -0.9(4) . . . . ?
C51 C52 C53 C54 -179.4(2) . . . . ?
C51 C52 C53 C48 -4.4(4) . . . . ?
C51 C50 C49 C48 -1.9(5) . . . . ?
C29 C28 C33 C34 175.5(2) . . . . ?
C29 C28 C33 C32 -0.7(4) . . . . ?
C29 C30 C31 C32 -0.4(5) . . . . ?
C13 C8 C9 C10 -1.5(4) . . . . ?
C13 C12 C11 C10 -0.5(5) . . . . ?
C60 N6 C64 C63 1.7(4) . . . . ?
C60 C61 C62 C63 1.1(4) . . . . ?
C60 C61 C62 C66 -178.5(3) . . . . ?
C54 N3 C34 N4 2.9(3) . . . . ?
C54 N3 C34 C33 -178.7(2) . . . . ?
C54 C41 C42 C47 -3.5(4) . . . . ?
C54 C41 C42 C43 172.1(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C47 C42 C43 C44 2.4(4) . . . . ?
C47 C48 C53 C52 -174.3(2) . . . . ?
C47 C48 C53 C54 1.0(3) . . . . ?
C47 C48 C49 C50 177.3(3) . . . . ?
C47 C46 C45 C44 2.1(5) . . . . ?
C22 C21 C20 C15 -174.3(3) . . . . ?
C22 C21 C20 C19 4.0(4) . . . . ?
C33 C28 C29 C30 0.9(4) . . . . ?
C33 C32 C31 C30 0.5(5) . . . . ?
C19 C18 C17 C16 -0.2(4) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C34 N4 C41 C54 -0.9(3) . . . . ?
C34 N4 C41 C42 173.1(3) . . . . ?
C34 N4 C35 C36 -72.4(3) . . . . ?
C34 N4 C35 C40 103.7(3) . . . . ?
C34 N3 C54 C41 -3.5(3) . . . . ?
C34 N3 C54 C53 172.2(2) . . . . ?
C34 C33 C32 C31 -175.6(3) . . . . ?
C55 N5 C59 C58 -3.1(4) . . . . ?
C55 N5 C59 C60 178.3(2) . . . . ?
C8 N2 C7 N1 179.1(2) . . . . ?
C8 N2 C7 C6 -3.7(4) . . . . ?
C8 N2 C14 C15 -3.5(4) . . . . ?
C8 N2 C14 C27 178.5(2) . . . . ?
C8 C13 C12 C11 -0.4(4) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C42 C41 C54 N3 -171.9(2) . . . . ?
C42 C41 C54 C53 12.0(4) . . . . ?
C42 C47 C48 C53 7.3(4) . . . . ?
C42 C47 C48 C49 -170.2(3) . . . . ?
C42 C47 C46 C45 -0.6(4) . . . . ?
C42 C43 C44 C45 -0.9(5) . . . . ?
C4 C3 C2 C1 0.5(4) . . . . ?
C59 N5 C55 C56 3.5(4) . . . . ?
C59 C58 C57 C56 3.5(4) . . . . ?
C59 C58 C57 C65 -175.0(3) . . . . ?
C35 N4 C41 C54 -179.4(2) . . . . ?
C35 N4 C41 C42 -5.4(4) . . . . ?
C35 N4 C34 N3 177.3(2) . . . . ?
C35 N4 C34 C33 -0.9(4) . . . . ?
C35 C36 C37 C38 0.9(4) . . . . ?
C35 C40 C39 C38 1.4(4) . . . . ?
C57 C58 C59 N5 -0.4(4) . . . . ?
C57 C58 C59 C60 178.2(2) . . . . ?
C64 N6 C60 C61 -2.7(4) . . . . ?
C64 N6 C60 C59 175.4(2) . . . . ?
C64 C63 C62 C61 -2.0(4) . . . . ?
C64 C63 C62 C66 177.6(3) . . . . ?
C48 C47 C42 C41 -6.1(4) . . . . ?
C48 C47 C42 C43 178.2(2) . . . . ?
C48 C47 C46 C45 179.6(3) . . . . ?
C32 C33 C34 N4 -15.9(4) . . . . ?
C32 C33 C34 N3 166.0(3) . . . . ?
C62 C61 C60 N6 1.4(4) . . . . ?
C62 C61 C60 C59 -176.6(2) . . . . ?
C62 C63 C64 N6 0.7(4) . . . . ?
C12 C13 C8 N2 -176.9(2) . . . . ?
C12 C13 C8 C9 1.4(4) . . . . ?
C12 C11 C10 C9 0.5(5) . . . . ?
C53 C52 C51 C50 2.3(4) . . . . ?
C53 C48 C49 C50 -0.2(4) . . . . ?
C46 C47 C42 C41 174.1(2) . . . . ?
C46 C47 C42 C43 -1.6(4) . . . . ?
C46 C47 C48 C53 -172.9(2) . . . . ?
C46 C47 C48 C49 9.6(4) . . . . ?
C46 C45 C44 C43 -1.3(5) . . . . ?
C36 C35 C40 C39 -0.1(4) . . . . ?
C36 C37 C38 C39 0.4(5) . . . . ?
O01W S002 C0 F2 -71.3(7) . . . . ?
O01W S002 C0 F3 174.3(5) . . . . ?
O01W S002 C0 F4 54.6(6) . . . . ?
O01W S002 C67 F0 -178.2(6) . . . . ?
O01W S002 C67 F1 60.0(6) . . . . ?
O01W S002 C67 F5 -55.4(7) . . . . ?
C40 C35 C36 C37 -1.1(4) . . . . ?
C65 C57 C56 C55 175.4(3) . . . . ?
C37 C38 C39 C40 -1.5(5) . . . . ?
C49 C48 C53 C52 3.3(4) . . . . ?
C49 C48 C53 C54 178.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_lk24acac
_database_code_depnum_ccdc_archive 'CCDC 2393805'
loop_
_audit_author_name
_audit_author_address
'Bezzubov S.I.'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2025-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H35 Cl2 Ir N4 O2'
_chemical_formula_sum            'C45 H35 Cl2 Ir N4 O2'
_chemical_formula_weight         926.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   12.5977(3)
_cell_length_b                   10.4319(2)
_cell_length_c                   15.5631(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.2630(10)
_cell_angle_gamma                90
_cell_volume                     1878.99(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6826
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.80
_cell_measurement_theta_min      3.85
_shelx_estimated_absorpt_T_max   0.848
_shelx_estimated_absorpt_T_min   0.482
_exptl_absorpt_coefficient_mu    8.542
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1548 before and 0.0727 after correction.
The Ratio of minimum to maximum transmission is 0.5305.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16789
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.981
_diffrn_reflns_theta_min         3.849
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_target            Cu
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3032
_reflns_number_total             3471
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.897
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0884
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C19(H19), C16(H16), C21(H21), C4(H4), C18(H18), C10(H10),
 C17(H17), C11(H11), C14(H14), C13(H13), C12(H12)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.2500 0.40254(2) 0.2500 0.03365(11) Uani 1 2 d S T P . .
Cl02 Cl 0.61117(11) 0.74972(13) 0.27184(10) 0.0553(3) Uani 1 1 d . . . . .
O1 O 0.1231(3) 0.2550(3) 0.1856(2) 0.0372(7) Uani 1 1 d . . . . .
N1 N 0.2367(3) 0.4184(3) 0.3752(3) 0.0359(8) Uani 1 1 d . . . . .
N2 N 0.2801(3) 0.5201(4) 0.5111(3) 0.0399(9) Uani 1 1 d . . . . .
C1 C 0.3684(4) 0.5376(4) 0.3107(3) 0.0346(10) Uani 1 1 d . . . . .
C6 C 0.3842(4) 0.5747(4) 0.4026(3) 0.0372(10) Uani 1 1 d . . . . .
C7 C 0.3042(4) 0.5075(4) 0.4337(3) 0.0371(10) Uani 1 1 d . . . . .
C5 C 0.4675(4) 0.6658(4) 0.4521(3) 0.0412(11) Uani 1 1 d . . . . .
H5 H 0.4760 0.6901 0.5133 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5219(4) 0.6845(5) 0.3229(4) 0.0430(11) Uani 1 1 d . . . . .
C2 C 0.4393(4) 0.5965(4) 0.2714(3) 0.0392(10) Uani 1 1 d . . . . .
H2 H 0.4303 0.5757 0.2095 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2878(4) 0.7413(5) 0.5741(4) 0.0431(11) Uani 1 1 d . . . . .
C20 C 0.1643(4) 0.3716(5) 0.4153(3) 0.0400(11) Uani 1 1 d . . . . .
C19 C 0.0762(4) 0.2808(5) 0.3827(4) 0.0433(11) Uani 1 1 d . . . . .
H19 H 0.0575 0.2382 0.3246 0.052 Uiso 1 1 calc R U . . .
C16 C 0.1328(4) 0.4081(5) 0.5583(4) 0.0457(12) Uani 1 1 d . . . . .
H16 H 0.1516 0.4500 0.6167 0.055 Uiso 1 1 calc R U . . .
C15 C 0.1914(4) 0.4347(4) 0.5011(3) 0.0397(11) Uani 1 1 d . . . . .
C8 C 0.3338(4) 0.6057(5) 0.5908(3) 0.0426(11) Uani 1 1 d . . . . .
H8A H 0.4180 0.6079 0.6070 0.051 Uiso 1 1 calc R U . . .
H8B H 0.3216 0.5700 0.6452 0.051 Uiso 1 1 calc R U . . .
C21 C 0.2500 0.0782(7) 0.2500 0.0474(17) Uani 1 2 d S T P . .
H21 H 0.2500 -0.0129 0.2500 0.057 Uiso 1 2 calc R U P . .
C4 C 0.5374(4) 0.7206(4) 0.4126(3) 0.0418(11) Uani 1 1 d . . . . .
H4 H 0.5948 0.7817 0.4462 0.050 Uiso 1 1 calc R U . . .
C22 C 0.1467(5) 0.1367(5) 0.1910(3) 0.0428(11) Uani 1 1 d . . . . .
C18 C 0.0173(4) 0.2559(5) 0.4392(4) 0.0495(13) Uani 1 1 d . . . . .
H18 H -0.0442 0.1955 0.4190 0.059 Uiso 1 1 calc R U . . .
C10 C 0.2336(4) 0.7956(5) 0.4862(4) 0.0499(12) Uani 1 1 d . . . . .
H10 H 0.2189 0.7443 0.4323 0.060 Uiso 1 1 calc R U . . .
C17 C 0.0455(4) 0.3173(5) 0.5258(4) 0.0497(13) Uani 1 1 d . . . . .
H17 H 0.0038 0.2960 0.5631 0.060 Uiso 1 1 calc R U . . .
C23 C 0.0513(5) 0.0497(5) 0.1300(4) 0.0556(14) Uani 1 1 d . . . . .
H23A H 0.0122 0.0116 0.1671 0.083 Uiso 1 1 calc R U . . .
H23B H 0.0841 -0.0184 0.1046 0.083 Uiso 1 1 calc R U . . .
H23C H -0.0045 0.0994 0.0784 0.083 Uiso 1 1 calc R U . . .
C11 C 0.2002(5) 0.9234(5) 0.4754(5) 0.0603(15) Uani 1 1 d . . . . .
H11 H 0.1643 0.9595 0.4146 0.072 Uiso 1 1 calc R U . . .
C14 C 0.3046(5) 0.8169(6) 0.6512(4) 0.0561(14) Uani 1 1 d . . . . .
H14 H 0.3396 0.7809 0.7121 0.067 Uiso 1 1 calc R U . . .
C13 C 0.2716(5) 0.9434(6) 0.6413(5) 0.0649(17) Uani 1 1 d . . . . .
H13 H 0.2845 0.9941 0.6952 0.078 Uiso 1 1 calc R U . . .
C12 C 0.2196(5) 0.9973(6) 0.5533(5) 0.0644(17) Uani 1 1 d . . . . .
H12 H 0.1974 1.0850 0.5467 0.077 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 O1 2.160(3) 2 ?
Ir1 O1 2.160(3) . ?
Ir1 N1 2.028(4) . ?
Ir1 N1 2.028(4) 2 ?
Ir1 C1 1.997(4) . ?
Ir1 C1 1.997(4) 2 ?
Cl02 C3 1.751(5) . ?
O1 C22 1.264(6) . ?
N1 C7 1.344(6) . ?
N1 C20 1.381(7) . ?
N2 C7 1.360(6) . ?
N2 C15 1.389(6) . ?
N2 C8 1.459(6) . ?
C1 C6 1.418(7) . ?
C1 C2 1.407(7) . ?
C6 C7 1.457(7) . ?
C6 C5 1.400(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.382(7) . ?
C3 C2 1.382(6) . ?
C3 C4 1.383(7) . ?
C2 H2 0.9500 . ?
C9 C8 1.512(7) . ?
C9 C10 1.386(7) . ?
C9 C14 1.381(7) . ?
C20 C19 1.394(7) . ?
C20 C15 1.405(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.381(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.391(7) . ?
C16 C17 1.387(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C22 1.402(6) . ?
C21 C22 1.402(6) 2 ?
C4 H4 0.9500 . ?
C22 C23 1.507(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.405(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(7) . ?
C17 H17 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.375(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.373(9) . ?
C13 H13 0.9500 . ?
C13 C12 1.384(9) . ?
C12 H12 0.9500 . ?

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
O1 Ir1 O1 89.09(15) 2 . ?
N1 Ir1 O1 86.50(13) 2 . ?
N1 Ir1 O1 86.50(13) . 2 ?
N1 Ir1 O1 100.21(13) . . ?
N1 Ir1 O1 100.21(13) 2 2 ?
N1 Ir1 N1 170.66(19) . 2 ?
C1 Ir1 O1 179.36(15) . . ?
C1 Ir1 O1 90.33(15) . 2 ?
C1 Ir1 O1 179.36(15) 2 2 ?
C1 Ir1 O1 90.33(15) 2 . ?
C1 Ir1 N1 79.49(17) . . ?
C1 Ir1 N1 79.49(17) 2 2 ?
C1 Ir1 N1 93.87(17) 2 . ?
C1 Ir1 N1 93.87(17) . 2 ?
C1 Ir1 C1 90.3(2) . 2 ?
C22 O1 Ir1 123.6(3) . . ?
C7 N1 Ir1 115.9(3) . . ?
C7 N1 C20 107.0(4) . . ?
C20 N1 Ir1 136.5(3) . . ?
C7 N2 C15 106.9(4) . . ?
C7 N2 C8 128.4(4) . . ?
C15 N2 C8 124.7(4) . . ?
C6 C1 Ir1 116.8(3) . . ?
C2 C1 Ir1 125.8(3) . . ?
C2 C1 C6 117.4(4) . . ?
C1 C6 C7 111.3(4) . . ?
C5 C6 C1 121.1(5) . . ?
C5 C6 C7 127.6(5) . . ?
N1 C7 N2 111.3(4) . . ?
N1 C7 C6 116.3(4) . . ?
N2 C7 C6 132.3(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.5(5) . . ?
C4 C5 H5 119.8 . . ?
C2 C3 Cl02 117.8(4) . . ?
C2 C3 C4 122.7(5) . . ?
C4 C3 Cl02 119.5(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(5) . . ?
C3 C2 H2 120.0 . . ?
C10 C9 C8 124.0(5) . . ?
C14 C9 C8 117.9(5) . . ?
C14 C9 C10 118.1(5) . . ?
N1 C20 C19 130.5(5) . . ?
N1 C20 C15 107.9(4) . . ?
C19 C20 C15 121.6(5) . . ?
C20 C19 H19 121.7 . . ?
C18 C19 C20 116.6(5) . . ?
C18 C19 H19 121.7 . . ?
C15 C16 H16 121.7 . . ?
C17 C16 H16 121.7 . . ?
C17 C16 C15 116.6(5) . . ?
N2 C15 C20 106.8(4) . . ?
N2 C15 C16 131.6(5) . . ?
C16 C15 C20 121.6(5) . . ?
N2 C8 C9 114.1(4) . . ?
N2 C8 H8A 108.7 . . ?
N2 C8 H8B 108.7 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C22 C21 H21 115.8 . . ?
C22 C21 H21 115.8 2 . ?
C22 C21 C22 128.3(7) . 2 ?
C5 C4 C3 118.4(4) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
O1 C22 C21 127.0(5) . . ?
O1 C22 C23 116.0(5) . . ?
C21 C22 C23 117.0(5) . . ?
C19 C18 H18 119.0 . . ?
C19 C18 C17 121.9(5) . . ?
C17 C18 H18 119.0 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(5) . . ?
C11 C10 H10 119.3 . . ?
C16 C17 C18 121.7(5) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(6) . . ?
C12 C11 H11 120.3 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.0(6) . . ?
C13 C14 H14 119.5 . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.4(6) . . ?
C12 C13 H13 119.8 . . ?
C11 C12 C13 119.7(6) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?

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
Ir1 O1 C22 C21 11.4(7) . . . . ?
Ir1 O1 C22 C23 -171.1(3) . . . . ?
Ir1 N1 C7 N2 173.5(3) . . . . ?
Ir1 N1 C7 C6 -4.3(5) . . . . ?
Ir1 N1 C20 C19 7.6(8) . . . . ?
Ir1 N1 C20 C15 -171.1(3) . . . . ?
Ir1 C1 C6 C7 -2.4(5) . . . . ?
Ir1 C1 C6 C5 178.1(3) . . . . ?
Ir1 C1 C2 C3 -176.8(3) . . . . ?
Cl02 C3 C2 C1 177.6(3) . . . . ?
Cl02 C3 C4 C5 -178.7(4) . . . . ?
N1 C20 C19 C18 -178.8(5) . . . . ?
N1 C20 C15 N2 0.3(5) . . . . ?
N1 C20 C15 C16 180.0(4) . . . . ?
C1 C6 C7 N1 4.3(6) . . . . ?
C1 C6 C7 N2 -172.9(4) . . . . ?
C1 C6 C5 C4 -0.8(7) . . . . ?
C6 C1 C2 C3 1.4(6) . . . . ?
C6 C5 C4 C3 0.8(7) . . . . ?
C7 N1 C20 C19 178.1(5) . . . . ?
C7 N1 C20 C15 -0.6(5) . . . . ?
C7 N2 C15 C20 0.1(5) . . . . ?
C7 N2 C15 C16 -179.5(5) . . . . ?
C7 N2 C8 C9 81.0(6) . . . . ?
C7 C6 C5 C4 179.7(4) . . . . ?
C5 C6 C7 N1 -176.2(4) . . . . ?
C5 C6 C7 N2 6.6(8) . . . . ?
C2 C1 C6 C7 179.3(4) . . . . ?
C2 C1 C6 C5 -0.3(6) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C9 C10 C11 C12 -1.1(9) . . . . ?
C9 C14 C13 C12 0.6(9) . . . . ?
C20 N1 C7 N2 0.7(5) . . . . ?
C20 N1 C7 C6 -177.0(4) . . . . ?
C20 C19 C18 C17 -0.9(7) . . . . ?
C19 C20 C15 N2 -178.5(4) . . . . ?
C19 C20 C15 C16 1.1(7) . . . . ?
C19 C18 C17 C16 1.3(8) . . . . ?
C15 N2 C7 N1 -0.5(5) . . . . ?
C15 N2 C7 C6 176.8(5) . . . . ?
C15 N2 C8 C9 -98.5(5) . . . . ?
C15 C20 C19 C18 -0.3(7) . . . . ?
C15 C16 C17 C18 -0.4(7) . . . . ?
C8 N2 C7 N1 179.9(4) . . . . ?
C8 N2 C7 C6 -2.8(8) . . . . ?
C8 N2 C15 C20 179.7(4) . . . . ?
C8 N2 C15 C16 0.1(8) . . . . ?
C8 C9 C10 C11 -175.5(5) . . . . ?
C8 C9 C14 C13 175.9(5) . . . . ?
C4 C3 C2 C1 -1.4(7) . . . . ?
C22 C21 C22 O1 -6.7(4) 2 . . . ?
C22 C21 C22 C23 175.8(5) 2 . . . ?
C10 C9 C8 N2 -22.4(7) . . . . ?
C10 C9 C14 C13 -1.9(8) . . . . ?
C10 C11 C12 C13 -0.2(9) . . . . ?
C17 C16 C15 N2 178.8(5) . . . . ?
C17 C16 C15 C20 -0.8(7) . . . . ?
C14 C9 C8 N2 159.9(5) . . . . ?
C14 C9 C10 C11 2.1(8) . . . . ?
C14 C13 C12 C11 0.5(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_lk29
_database_code_depnum_ccdc_archive 'CCDC 2393809'
loop_
_audit_author_name
_audit_author_address
'Bezzubov S.I.'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2025-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H45 Ir N4 O2, C H2.5 O0.5'
_chemical_formula_sum            'C50 H47.50 Ir N4 O2.50'
_chemical_formula_weight         936.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7982(8)
_cell_length_b                   13.9488(11)
_cell_length_c                   15.6778(13)
_cell_angle_alpha                93.774(6)
_cell_angle_beta                 92.282(5)
_cell_angle_gamma                92.442(6)
_cell_volume                     2134.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3738
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      74.60
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.467
_exptl_absorpt_coefficient_mu    6.408
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0803 after correction.
The Ratio of minimum to maximum transmission is 0.5966.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             945
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27083
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.194
_diffrn_reflns_theta_min         2.827
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_target            Cu
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6887
_reflns_number_total             8573
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.985
_refine_diff_density_min         -1.833
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8573
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1461
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O01N-C01L
 1.35 with sigma of 0.01
 O4-C01L = O01N-C01L
 1.42 with sigma of 0.02
 C01M-C01L
 1.54 with sigma of 0.01
 O01N-C01L \\sim O4-C01L
 with sigma of 0.01
3. Others
 Fixed Sof: O01N(0.25) H01N(0.25) O4(0.25) H4A(0.25) C01L(0.5) H01L(0.25)
 H01A(0.25) C01M(0.5) H01B(0.5) H01C(0.5) H01D(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C30(H30A,H30B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C43(H43), C47(H47),
 C01L(H01L), C01L(H01A)
4.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C45(H45A,H45B,H45C), C49(H49A,H49B,H49C), C01M(H01B,H01C,H01D)
4.d Idealised tetrahedral OH refined as rotating group:
 O01N(H01N), O4(H4A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.40156(3) 0.35564(2) 0.77876(2) 0.02797(11) Uani 1 1 d . . . . .
O1 O 0.2366(5) 0.4339(4) 0.8318(3) 0.0316(11) Uani 1 1 d . . . . .
O2 O 0.2559(5) 0.2458(4) 0.7268(4) 0.0392(13) Uani 1 1 d . . . . .
N1 N 0.4365(5) 0.3037(4) 0.8958(3) 0.0260(12) Uani 1 1 d . . . . .
N2 N 0.5489(5) 0.3089(4) 1.0203(4) 0.0285(13) Uani 1 1 d . . . . .
N3 N 0.3848(6) 0.4049(4) 0.6592(4) 0.0313(13) Uani 1 1 d . . . . .
N4 N 0.4189(7) 0.3839(5) 0.5209(4) 0.0372(15) Uani 1 1 d . . . . .
C1 C 0.5439(7) 0.4525(5) 0.8294(5) 0.0295(15) Uani 1 1 d . . . . .
C2 C 0.6014(7) 0.5323(5) 0.7910(5) 0.0321(16) Uani 1 1 d . . . . .
H2 H 0.5747 0.5423 0.7335 0.039 Uiso 1 1 calc R U . . .
C3 C 0.6957(7) 0.5968(6) 0.8343(5) 0.0381(18) Uani 1 1 d . . . . .
H3 H 0.7336 0.6492 0.8059 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7356(7) 0.5852(5) 0.9197(5) 0.0349(17) Uani 1 1 d . . . . .
H4 H 0.7970 0.6309 0.9502 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6838(7) 0.5055(5) 0.9591(5) 0.0321(15) Uani 1 1 d . . . . .
H5 H 0.7128 0.4955 1.0163 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5897(6) 0.4404(5) 0.9152(4) 0.0257(14) Uani 1 1 d . . . . .
C7 C 0.5272(6) 0.3542(5) 0.9487(4) 0.0255(14) Uani 1 1 d . . . . .
C8 C 0.6434(7) 0.3374(5) 1.0957(4) 0.0305(15) Uani 1 1 d . . . . .
H8A H 0.6011 0.3176 1.1484 0.037 Uiso 1 1 calc R U . . .
H8B H 0.6582 0.4082 1.1008 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7793(7) 0.2915(5) 1.0872(5) 0.0295(15) Uani 1 1 d . . . . .
C10 C 0.8416(7) 0.2769(5) 1.0091(5) 0.0343(16) Uani 1 1 d . . . . .
H10 H 0.7957 0.2933 0.9579 0.041 Uiso 1 1 calc R U . . .
C11 C 0.9688(8) 0.2392(6) 1.0057(6) 0.0406(18) Uani 1 1 d . . . . .
H11 H 1.0111 0.2310 0.9523 0.049 Uiso 1 1 calc R U . . .
C12 C 1.0356(7) 0.2130(6) 1.0794(6) 0.045(2) Uani 1 1 d . . . . .
H12 H 1.1235 0.1871 1.0765 0.054 Uiso 1 1 calc R U . . .
C13 C 0.9753(8) 0.2243(6) 1.1567(5) 0.0385(18) Uani 1 1 d . . . . .
H13 H 1.0212 0.2059 1.2072 0.046 Uiso 1 1 calc R U . . .
C14 C 0.8460(8) 0.2632(6) 1.1611(5) 0.0384(18) Uani 1 1 d . . . . .
H14 H 0.8037 0.2703 1.2145 0.046 Uiso 1 1 calc R U . . .
C15 C 0.4688(7) 0.2243(5) 1.0138(5) 0.0285(15) Uani 1 1 d . . . . .
C16 C 0.4531(7) 0.1481(5) 1.0673(5) 0.0310(15) Uani 1 1 d . . . . .
H16 H 0.5031 0.1493 1.1205 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3655(7) 0.0725(5) 1.0418(5) 0.0350(17) Uani 1 1 d . . . . .
C18 C 0.3498(8) -0.0121(6) 1.0963(5) 0.0396(18) Uani 1 1 d . . . . .
H18A H 0.2554 -0.0178 1.1146 0.059 Uiso 1 1 calc R U . . .
H18B H 0.4124 -0.0026 1.1467 0.059 Uiso 1 1 calc R U . . .
H18C H 0.3712 -0.0711 1.0630 0.059 Uiso 1 1 calc R U . . .
C19 C 0.1932(9) -0.0130(6) 0.9341(6) 0.047(2) Uani 1 1 d . . . . .
H19A H 0.1190 -0.0156 0.9741 0.070 Uiso 1 1 calc R U . . .
H19B H 0.2414 -0.0731 0.9337 0.070 Uiso 1 1 calc R U . . .
H19C H 0.1551 -0.0043 0.8766 0.070 Uiso 1 1 calc R U . . .
C20 C 0.2923(7) 0.0706(5) 0.9621(5) 0.0338(17) Uani 1 1 d . . . . .
C21 C 0.3074(7) 0.1463(5) 0.9093(5) 0.0334(16) Uani 1 1 d . . . . .
H21 H 0.2569 0.1456 0.8562 0.040 Uiso 1 1 calc R U . . .
C22 C 0.3964(7) 0.2219(5) 0.9352(5) 0.0283(15) Uani 1 1 d . . . . .
C23 C 0.5374(8) 0.2760(5) 0.7204(5) 0.0355(17) Uani 1 1 d . . . . .
C24 C 0.6174(7) 0.2077(6) 0.7561(5) 0.0362(17) Uani 1 1 d . . . . .
H24 H 0.6245 0.2053 0.8165 0.043 Uiso 1 1 calc R U . . .
C25 C 0.6878(9) 0.1424(6) 0.7041(6) 0.046(2) Uani 1 1 d . . . . .
H25 H 0.7414 0.0958 0.7294 0.055 Uiso 1 1 calc R U . . .
C26 C 0.6793(10) 0.1456(7) 0.6165(6) 0.050(2) Uani 1 1 d . . . . .
H26 H 0.7252 0.1001 0.5816 0.060 Uiso 1 1 calc R U . . .
C27 C 0.6053(9) 0.2141(7) 0.5791(6) 0.049(2) Uani 1 1 d . . . . .
H27 H 0.6010 0.2168 0.5187 0.059 Uiso 1 1 calc R U . . .
C28 C 0.5365(7) 0.2797(6) 0.6304(5) 0.0351(17) Uani 1 1 d . . . . .
C29 C 0.4505(8) 0.3536(6) 0.6005(5) 0.0364(17) Uani 1 1 d . . . . .
C30 C 0.4551(9) 0.3403(6) 0.4378(5) 0.043(2) Uani 1 1 d . . . . .
H30A H 0.5497 0.3183 0.4424 0.052 Uiso 1 1 calc R U . . .
H30B H 0.4528 0.3896 0.3952 0.052 Uiso 1 1 calc R U . . .
C31 C 0.3609(8) 0.2572(6) 0.4071(5) 0.0389(18) Uani 1 1 d . . . . .
C32 C 0.3617(10) 0.2254(7) 0.3209(6) 0.051(2) Uani 1 1 d . . . . .
H32 H 0.4217 0.2561 0.2841 0.061 Uiso 1 1 calc R U . . .
C33 C 0.2745(11) 0.1486(8) 0.2886(7) 0.059(3) Uani 1 1 d . . . . .
H33 H 0.2761 0.1264 0.2301 0.070 Uiso 1 1 calc R U . . .
C34 C 0.1886(10) 0.1063(7) 0.3406(7) 0.058(3) Uani 1 1 d . . . . .
H34 H 0.1270 0.0556 0.3181 0.070 Uiso 1 1 calc R U . . .
C35 C 0.1883(9) 0.1346(7) 0.4244(7) 0.056(2) Uani 1 1 d . . . . .
H35 H 0.1301 0.1015 0.4607 0.068 Uiso 1 1 calc R U . . .
C36 C 0.2706(9) 0.2103(7) 0.4576(6) 0.050(2) Uani 1 1 d . . . . .
H36 H 0.2659 0.2312 0.5162 0.060 Uiso 1 1 calc R U . . .
C37 C 0.3252(8) 0.4546(6) 0.5298(5) 0.0357(17) Uani 1 1 d . . . . .
C38 C 0.2588(8) 0.5079(6) 0.4703(5) 0.043(2) Uani 1 1 d . . . . .
H38 H 0.2764 0.4995 0.4112 0.052 Uiso 1 1 calc R U . . .
C39 C 0.1661(9) 0.5739(6) 0.4996(6) 0.045(2) Uani 1 1 d . . . . .
C40 C 0.0881(10) 0.6301(7) 0.4363(6) 0.055(3) Uani 1 1 d . . . . .
H40A H -0.0091 0.6103 0.4355 0.082 Uiso 1 1 calc R U . . .
H40B H 0.1231 0.6175 0.3792 0.082 Uiso 1 1 calc R U . . .
H40C H 0.0997 0.6989 0.4532 0.082 Uiso 1 1 calc R U . . .
C41 C 0.0365(8) 0.6553(6) 0.6203(6) 0.048(2) Uani 1 1 d . . . . .
H41A H 0.0706 0.7217 0.6153 0.071 Uiso 1 1 calc R U . . .
H41B H 0.0187 0.6456 0.6803 0.071 Uiso 1 1 calc R U . . .
H41C H -0.0483 0.6431 0.5854 0.071 Uiso 1 1 calc R U . . .
C42 C 0.1418(8) 0.5871(6) 0.5896(6) 0.044(2) Uani 1 1 d . . . . .
C43 C 0.2136(8) 0.5354(5) 0.6484(5) 0.0357(17) Uani 1 1 d . . . . .
H43 H 0.2011 0.5455 0.7081 0.043 Uiso 1 1 calc R U . . .
C44 C 0.3031(8) 0.4692(6) 0.6178(5) 0.0364(17) Uani 1 1 d . . . . .
C45 C 0.0157(8) 0.4704(7) 0.8685(6) 0.049(2) Uani 1 1 d . . . . .
H45A H 0.0240 0.4646 0.9305 0.074 Uiso 1 1 calc R U . . .
H45B H -0.0780 0.4520 0.8478 0.074 Uiso 1 1 calc R U . . .
H45C H 0.0376 0.5370 0.8559 0.074 Uiso 1 1 calc R U . . .
C46 C 0.1126(7) 0.4057(6) 0.8250(5) 0.0359(17) Uani 1 1 d . . . . .
C47 C 0.0576(8) 0.3198(7) 0.7790(6) 0.046(2) Uani 1 1 d . . . . .
H47 H -0.0388 0.3095 0.7795 0.055 Uiso 1 1 calc R U . . .
C48 C 0.1280(8) 0.2484(6) 0.7331(5) 0.042(2) Uani 1 1 d . . . . .
C49 C 0.0451(10) 0.1638(8) 0.6886(7) 0.062(3) Uani 1 1 d . . . . .
H49A H 0.0886 0.1427 0.6358 0.092 Uiso 1 1 calc R U . . .
H49B H -0.0477 0.1832 0.6749 0.092 Uiso 1 1 calc R U . . .
H49C H 0.0410 0.1107 0.7266 0.092 Uiso 1 1 calc R U . . .
O01N O 0.288(2) 0.0599(15) 0.642(2) 0.060(7) Uani 0.25 1 d D . P A 1
H01N H 0.3357 0.1116 0.6502 0.089 Uiso 0.25 1 calc R U P A 1
O4 O 0.354(2) 0.027(2) 0.7219(13) 0.060(8) Uani 0.25 1 d D . P A 2
H4A H 0.2956 0.0689 0.7189 0.091 Uiso 0.25 1 calc R U P A 2
C01L C 0.3704(18) -0.0147(11) 0.6441(14) 0.062(6) Uani 0.5 1 d D . P . .
H01L H 0.4664 -0.0106 0.6374 0.074 Uiso 0.25 1 calc R U P A 1
H01A H 0.4173 0.0060 0.5962 0.074 Uiso 0.25 1 calc R U P A 2
C01M C 0.2882(17) -0.1062(11) 0.6584(13) 0.053(5) Uani 0.5 1 d D . P A .
H01B H 0.2571 -0.1034 0.7171 0.079 Uiso 0.5 1 calc R U P . .
H01C H 0.3456 -0.1615 0.6492 0.079 Uiso 0.5 1 calc R U P . .
H01D H 0.2089 -0.1130 0.6180 0.079 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 O1 2.153(5) . ?
Ir1 O2 2.146(5) . ?
Ir1 N1 2.038(5) . ?
Ir1 N3 2.041(5) . ?
Ir1 C1 2.003(7) . ?
Ir1 C23 1.983(8) . ?
O1 C46 1.260(9) . ?
O2 C48 1.263(10) . ?
N1 C7 1.337(9) . ?
N1 C22 1.382(8) . ?
N2 C7 1.337(8) . ?
N2 C8 1.494(8) . ?
N2 C15 1.385(9) . ?
N3 C29 1.332(10) . ?
N3 C44 1.402(9) . ?
N4 C29 1.372(10) . ?
N4 C30 1.463(10) . ?
N4 C37 1.381(10) . ?
C1 C2 1.407(9) . ?
C1 C6 1.423(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(10) . ?
C6 C7 1.464(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.508(9) . ?
C9 C10 1.397(11) . ?
C9 C14 1.396(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(9) . ?
C15 C22 1.396(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.359(11) . ?
C17 C18 1.508(9) . ?
C17 C20 1.415(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.515(11) . ?
C20 C21 1.391(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(10) . ?
C23 C24 1.390(10) . ?
C23 C28 1.415(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.404(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(12) . ?
C28 C29 1.449(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.493(12) . ?
C31 C32 1.394(12) . ?
C31 C36 1.383(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.341(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.346(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.363(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(10) . ?
C37 C44 1.408(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(13) . ?
C39 C40 1.508(10) . ?
C39 C42 1.443(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C42 1.504(12) . ?
C42 C43 1.395(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(11) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.492(11) . ?
C46 C47 1.430(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.410(13) . ?
C48 C49 1.518(13) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O01N H01N 0.8400 . ?
O01N C01L 1.342(8) . ?
O4 H4A 0.8400 . ?
O4 C01L 1.334(11) . ?
C01L H01L 0.9500 . ?
C01L H01A 0.9500 . ?
C01L C01M 1.514(9) . ?
C01M H01B 0.9800 . ?
C01M H01C 0.9800 . ?
C01M H01D 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ir1 O1 89.3(2) . . ?
N1 Ir1 O1 88.3(2) . . ?
N1 Ir1 O2 98.3(2) . . ?
N1 Ir1 N3 174.7(2) . . ?
N3 Ir1 O1 96.6(2) . . ?
N3 Ir1 O2 83.8(2) . . ?
C1 Ir1 O1 92.9(2) . . ?
C1 Ir1 O2 176.9(2) . . ?
C1 Ir1 N1 79.6(2) . . ?
C1 Ir1 N3 98.2(3) . . ?
C23 Ir1 O1 173.3(3) . . ?
C23 Ir1 O2 84.5(3) . . ?
C23 Ir1 N1 95.0(3) . . ?
C23 Ir1 N3 80.3(3) . . ?
C23 Ir1 C1 93.4(3) . . ?
C46 O1 Ir1 124.5(5) . . ?
C48 O2 Ir1 124.9(6) . . ?
C7 N1 Ir1 116.4(4) . . ?
C7 N1 C22 107.7(5) . . ?
C22 N1 Ir1 135.7(5) . . ?
C7 N2 C8 129.1(6) . . ?
C7 N2 C15 108.1(6) . . ?
C15 N2 C8 122.8(6) . . ?
C29 N3 Ir1 113.9(5) . . ?
C29 N3 C44 108.7(6) . . ?
C44 N3 Ir1 136.4(5) . . ?
C29 N4 C30 127.9(7) . . ?
C29 N4 C37 108.1(6) . . ?
C37 N4 C30 123.2(6) . . ?
C2 C1 Ir1 127.7(5) . . ?
C2 C1 C6 116.3(7) . . ?
C6 C1 Ir1 116.0(5) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.2(7) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(7) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(7) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C7 112.3(6) . . ?
C5 C6 C1 121.7(7) . . ?
C5 C6 C7 126.0(6) . . ?
N1 C7 C6 115.7(6) . . ?
N2 C7 N1 110.6(6) . . ?
N2 C7 C6 133.5(6) . . ?
N2 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
N2 C8 C9 111.4(6) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C10 C9 C8 123.0(6) . . ?
C14 C9 C8 118.3(7) . . ?
C14 C9 C10 118.7(7) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(7) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(8) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(7) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.9(7) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 120.1(8) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N2 C15 C16 133.2(7) . . ?
N2 C15 C22 106.4(6) . . ?
C22 C15 C16 120.3(7) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(7) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 120.5(7) . . ?
C16 C17 C20 120.2(6) . . ?
C20 C17 C18 119.2(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
C17 C20 C19 120.3(7) . . ?
C21 C20 C17 120.6(7) . . ?
C21 C20 C19 119.1(7) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.8(7) . . ?
C22 C21 H21 120.6 . . ?
N1 C22 C15 107.3(6) . . ?
C21 C22 N1 131.8(7) . . ?
C21 C22 C15 120.9(6) . . ?
C24 C23 Ir1 127.1(6) . . ?
C24 C23 C28 117.0(8) . . ?
C28 C23 Ir1 115.2(5) . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(8) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(7) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(9) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.5(9) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C29 112.2(7) . . ?
C27 C28 C23 121.7(7) . . ?
C27 C28 C29 126.0(8) . . ?
N3 C29 N4 109.7(7) . . ?
N3 C29 C28 117.2(7) . . ?
N4 C29 C28 133.2(8) . . ?
N4 C30 H30A 109.1 . . ?
N4 C30 H30B 109.1 . . ?
N4 C30 C31 112.6(7) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C32 C31 C30 118.0(8) . . ?
C36 C31 C30 124.7(8) . . ?
C36 C31 C32 117.3(9) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(10) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(10) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.9(10) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.8(10) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.0(9) . . ?
C35 C36 H36 119.5 . . ?
N4 C37 C38 131.9(8) . . ?
N4 C37 C44 107.1(6) . . ?
C38 C37 C44 121.0(8) . . ?
C37 C38 H38 120.9 . . ?
C37 C38 C39 118.3(8) . . ?
C39 C38 H38 120.9 . . ?
C38 C39 C40 119.6(8) . . ?
C38 C39 C42 120.4(7) . . ?
C42 C39 C40 119.9(8) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C39 C42 C41 120.1(7) . . ?
C43 C42 C39 120.2(8) . . ?
C43 C42 C41 119.7(8) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 C42 118.3(8) . . ?
C44 C43 H43 120.9 . . ?
N3 C44 C37 106.4(7) . . ?
C43 C44 N3 131.8(7) . . ?
C43 C44 C37 121.7(7) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
O1 C46 C45 115.5(7) . . ?
O1 C46 C47 126.4(8) . . ?
C47 C46 C45 118.1(7) . . ?
C46 C47 H47 115.8 . . ?
C48 C47 C46 128.4(7) . . ?
C48 C47 H47 115.8 . . ?
O2 C48 C47 126.4(8) . . ?
O2 C48 C49 115.4(9) . . ?
C47 C48 C49 118.2(8) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C01L O01N H01N 109.5 . . ?
C01L O4 H4A 109.5 . . ?
O01N C01L H01L 124.8 . . ?
O01N C01L C01M 110.4(18) . . ?
O4 C01L H01A 132.3 . . ?
O4 C01L C01M 95.5(18) . . ?
C01M C01L H01L 124.8 . . ?
C01M C01L H01A 132.3 . . ?
C01L C01M H01B 109.5 . . ?
C01L C01M H01C 109.5 . . ?
C01L C01M H01D 109.5 . . ?
H01B C01M H01C 109.5 . . ?
H01B C01M H01D 109.5 . . ?
H01C C01M H01D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O1 C46 C45 178.6(5) . . . . ?
Ir1 O1 C46 C47 -2.5(10) . . . . ?
Ir1 O2 C48 C47 -4.1(11) . . . . ?
Ir1 O2 C48 C49 178.1(6) . . . . ?
Ir1 N1 C7 N2 -175.2(4) . . . . ?
Ir1 N1 C7 C6 -0.1(8) . . . . ?
Ir1 N1 C22 C15 173.4(5) . . . . ?
Ir1 N1 C22 C21 -5.0(13) . . . . ?
Ir1 N3 C29 N4 172.1(5) . . . . ?
Ir1 N3 C29 C28 -7.4(9) . . . . ?
Ir1 N3 C44 C37 -167.6(6) . . . . ?
Ir1 N3 C44 C43 11.3(14) . . . . ?
Ir1 C1 C2 C3 177.3(6) . . . . ?
Ir1 C1 C6 C5 -177.0(5) . . . . ?
Ir1 C1 C6 C7 3.1(8) . . . . ?
Ir1 C23 C24 C25 166.4(6) . . . . ?
Ir1 C23 C28 C27 -166.9(6) . . . . ?
Ir1 C23 C28 C29 9.4(9) . . . . ?
O1 C46 C47 C48 1.0(13) . . . . ?
N2 C8 C9 C10 36.3(9) . . . . ?
N2 C8 C9 C14 -144.4(7) . . . . ?
N2 C15 C16 C17 -179.1(7) . . . . ?
N2 C15 C22 N1 1.2(8) . . . . ?
N2 C15 C22 C21 179.8(7) . . . . ?
N4 C30 C31 C32 163.8(7) . . . . ?
N4 C30 C31 C36 -14.8(11) . . . . ?
N4 C37 C38 C39 178.7(8) . . . . ?
N4 C37 C44 N3 -0.6(8) . . . . ?
N4 C37 C44 C43 -179.6(7) . . . . ?
C1 C2 C3 C4 -1.1(11) . . . . ?
C1 C6 C7 N1 -1.9(9) . . . . ?
C1 C6 C7 N2 171.7(7) . . . . ?
C2 C1 C6 C5 1.5(10) . . . . ?
C2 C1 C6 C7 -178.3(6) . . . . ?
C2 C3 C4 C5 2.9(11) . . . . ?
C3 C4 C5 C6 -2.5(11) . . . . ?
C4 C5 C6 C1 0.2(11) . . . . ?
C4 C5 C6 C7 -179.9(7) . . . . ?
C5 C6 C7 N1 178.2(6) . . . . ?
C5 C6 C7 N2 -8.2(13) . . . . ?
C6 C1 C2 C3 -1.0(11) . . . . ?
C7 N1 C22 C15 -1.1(8) . . . . ?
C7 N1 C22 C21 -179.5(8) . . . . ?
C7 N2 C8 C9 -93.9(8) . . . . ?
C7 N2 C15 C16 177.7(8) . . . . ?
C7 N2 C15 C22 -0.9(8) . . . . ?
C8 N2 C7 N1 178.4(6) . . . . ?
C8 N2 C7 C6 4.6(13) . . . . ?
C8 N2 C15 C16 -0.6(12) . . . . ?
C8 N2 C15 C22 -179.2(6) . . . . ?
C8 C9 C10 C11 176.7(7) . . . . ?
C8 C9 C14 C13 -177.0(7) . . . . ?
C9 C10 C11 C12 1.4(12) . . . . ?
C10 C9 C14 C13 2.3(12) . . . . ?
C10 C11 C12 C13 0.1(13) . . . . ?
C11 C12 C13 C14 -0.4(13) . . . . ?
C12 C13 C14 C9 -0.8(12) . . . . ?
C14 C9 C10 C11 -2.6(11) . . . . ?
C15 N2 C7 N1 0.3(8) . . . . ?
C15 N2 C7 C6 -173.6(7) . . . . ?
C15 N2 C8 C9 84.0(8) . . . . ?
C15 C16 C17 C18 177.9(7) . . . . ?
C15 C16 C17 C20 0.6(11) . . . . ?
C16 C15 C22 N1 -177.6(6) . . . . ?
C16 C15 C22 C21 1.0(11) . . . . ?
C16 C17 C20 C19 -179.2(7) . . . . ?
C16 C17 C20 C21 -0.9(11) . . . . ?
C17 C20 C21 C22 1.2(11) . . . . ?
C18 C17 C20 C19 3.5(11) . . . . ?
C18 C17 C20 C21 -178.2(7) . . . . ?
C19 C20 C21 C22 179.6(7) . . . . ?
C20 C21 C22 N1 177.0(7) . . . . ?
C20 C21 C22 C15 -1.3(11) . . . . ?
C22 N1 C7 N2 0.5(8) . . . . ?
C22 N1 C7 C6 175.6(6) . . . . ?
C22 C15 C16 C17 -0.7(11) . . . . ?
C23 C24 C25 C26 0.6(13) . . . . ?
C23 C28 C29 N3 -1.1(10) . . . . ?
C23 C28 C29 N4 179.6(8) . . . . ?
C24 C23 C28 C27 4.0(12) . . . . ?
C24 C23 C28 C29 -179.7(7) . . . . ?
C24 C25 C26 C27 1.7(15) . . . . ?
C25 C26 C27 C28 -1.1(15) . . . . ?
C26 C27 C28 C23 -1.9(13) . . . . ?
C26 C27 C28 C29 -177.6(8) . . . . ?
C27 C28 C29 N3 175.0(8) . . . . ?
C27 C28 C29 N4 -4.3(15) . . . . ?
C28 C23 C24 C25 -3.3(12) . . . . ?
C29 N3 C44 C37 -0.9(8) . . . . ?
C29 N3 C44 C43 178.0(8) . . . . ?
C29 N4 C30 C31 81.6(10) . . . . ?
C29 N4 C37 C38 -179.1(8) . . . . ?
C29 N4 C37 C44 1.8(9) . . . . ?
C30 N4 C29 N3 -172.2(7) . . . . ?
C30 N4 C29 C28 7.2(14) . . . . ?
C30 N4 C37 C38 -8.7(13) . . . . ?
C30 N4 C37 C44 172.1(7) . . . . ?
C30 C31 C32 C33 -179.3(8) . . . . ?
C30 C31 C36 C35 -179.8(8) . . . . ?
C31 C32 C33 C34 0.9(14) . . . . ?
C32 C31 C36 C35 1.5(13) . . . . ?
C32 C33 C34 C35 -2.3(15) . . . . ?
C33 C34 C35 C36 3.4(16) . . . . ?
C34 C35 C36 C31 -3.0(15) . . . . ?
C36 C31 C32 C33 -0.5(12) . . . . ?
C37 N4 C29 N3 -2.4(9) . . . . ?
C37 N4 C29 C28 176.9(8) . . . . ?
C37 N4 C30 C31 -86.7(9) . . . . ?
C37 C38 C39 C40 -177.6(8) . . . . ?
C37 C38 C39 C42 1.0(12) . . . . ?
C38 C37 C44 N3 -179.8(7) . . . . ?
C38 C37 C44 C43 1.2(12) . . . . ?
C38 C39 C42 C41 -177.2(8) . . . . ?
C38 C39 C42 C43 1.5(13) . . . . ?
C39 C42 C43 C44 -2.6(12) . . . . ?
C40 C39 C42 C41 1.4(12) . . . . ?
C40 C39 C42 C43 180.0(8) . . . . ?
C41 C42 C43 C44 176.1(7) . . . . ?
C42 C43 C44 N3 -177.4(8) . . . . ?
C42 C43 C44 C37 1.3(11) . . . . ?
C44 N3 C29 N4 2.0(9) . . . . ?
C44 N3 C29 C28 -177.4(7) . . . . ?
C44 C37 C38 C39 -2.3(12) . . . . ?
C45 C46 C47 C48 179.8(8) . . . . ?
C46 C47 C48 O2 2.9(14) . . . . ?
C46 C47 C48 C49 -179.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, EtOH'
####################################################################### 
# 
# 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_lk27acac
_database_code_depnum_ccdc_archive 'CCDC 2393807'
loop_
_audit_author_name
_audit_author_address
'Bezzubov S.I.'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2025-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H45 Ir N4 O6, 3(C2 H3 N)'
_chemical_formula_sum            'C55 H54 Ir N7 O6'
_chemical_formula_weight         1101.25
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4916(4)
_cell_length_b                   12.6126(4)
_cell_length_c                   16.5493(5)
_cell_angle_alpha                69.7300(10)
_cell_angle_beta                 89.6670(10)
_cell_angle_gamma                87.2640(10)
_cell_volume                     2442.95(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      33.02
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.664
_exptl_absorpt_coefficient_mu    2.792
_exptl_absorpt_correction_T_max  0.6487
_exptl_absorpt_correction_T_min  0.5725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0626 before and 0.0432 after correction.
The Ratio of minimum to maximum transmission is 0.8825.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44348
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.999
_diffrn_reflns_theta_min         2.082
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15063
_reflns_number_total             16480
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.928
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         16480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+1.0350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0511
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C40(H40), C7(H7), C29(H29), C24(H24), C42(H42), C43(H43), C41(H41),
 C21(H21), C47(H47), C18(H18), C19(H19), C20(H20), C38(H38), C12(H12), C34(H34),
  C16(H16), C36(H36), C37(H37), C13(H13), C15(H15), C35(H35), C14(H14)
2.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C5(H5A,H5B,H5C), C45(H45A,H45B,H45C), C4(H4A,H4B,H4C),
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C01P(H01A,H01B,H01C), C01V(H01G,H01H,
 H01I), C01X(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.41191(2) 0.25902(2) 0.22808(2) 0.01234(2) Uani 1 1 d . . . . .
O1 O 0.50682(10) 0.18272(10) 0.15171(8) 0.0167(2) Uani 1 1 d . . . . .
O2 O 0.31497(10) 0.11334(11) 0.26513(8) 0.0181(2) Uani 1 1 d . . . . .
O004 O 0.73344(11) 0.53224(11) 0.24194(9) 0.0220(3) Uani 1 1 d . . . . .
N1 N 0.32809(12) 0.35745(12) 0.12109(9) 0.0148(3) Uani 1 1 d . . . . .
N3 N 0.49733(12) 0.18242(12) 0.33875(9) 0.0142(3) Uani 1 1 d . . . . .
O007 O 0.66398(11) 0.69689(11) 0.10709(9) 0.0229(3) Uani 1 1 d . . . . .
O008 O 0.08511(11) 0.48168(12) 0.33818(9) 0.0245(3) Uani 1 1 d . . . . .
O009 O 0.14718(12) 0.39459(12) 0.49807(9) 0.0246(3) Uani 1 1 d . . . . .
N4 N 0.51933(12) 0.14259(12) 0.47946(9) 0.0156(3) Uani 1 1 d . . . . .
N2 N 0.29768(12) 0.52133(12) 0.01398(9) 0.0165(3) Uani 1 1 d . . . . .
C1 C 0.49674(14) 0.39785(14) 0.19169(11) 0.0143(3) Uani 1 1 d . . . . .
C31 C 0.45486(14) 0.19557(14) 0.40935(11) 0.0147(3) Uani 1 1 d . . . . .
C9 C 0.36395(14) 0.46114(14) 0.08115(11) 0.0150(3) Uani 1 1 d . . . . .
C8 C 0.46063(14) 0.48777(14) 0.11763(11) 0.0155(3) Uani 1 1 d . . . . .
C23 C 0.32595(14) 0.31353(14) 0.30934(11) 0.0146(3) Uani 1 1 d . . . . .
C30 C 0.35754(14) 0.26669(14) 0.39695(11) 0.0149(3) Uani 1 1 d . . . . .
C44 C 0.60913(15) 0.09600(14) 0.45133(11) 0.0164(3) Uani 1 1 d . . . . .
C2 C 0.58914(14) 0.41304(15) 0.23361(11) 0.0160(3) Uani 1 1 d . . . . .
H2 H 0.6147 0.3539 0.2840 0.019 Uiso 1 1 calc R U . . .
C40 C 0.67286(15) 0.09162(15) 0.31323(12) 0.0188(3) Uani 1 1 d . . . . .
H40 H 0.6646 0.1116 0.2527 0.023 Uiso 1 1 calc R U . . .
C39 C 0.59517(14) 0.12274(14) 0.36243(11) 0.0148(3) Uani 1 1 d . . . . .
C3 C 0.64394(14) 0.51178(15) 0.20359(11) 0.0169(3) Uani 1 1 d . . . . .
C6 C 0.60601(15) 0.60105(15) 0.12958(11) 0.0173(3) Uani 1 1 d . . . . .
C10 C 0.30346(16) 0.63762(15) -0.04609(11) 0.0196(3) Uani 1 1 d . . . . .
H10A H 0.2709 0.6430 -0.1019 0.024 Uiso 1 1 calc R U . . .
H10B H 0.3797 0.6558 -0.0563 0.024 Uiso 1 1 calc R U . . .
C32 C 0.50006(16) 0.13294(15) 0.56866(11) 0.0183(3) Uani 1 1 d . . . . .
H32A H 0.5449 0.0683 0.6068 0.022 Uiso 1 1 calc R U . . .
H32B H 0.4241 0.1159 0.5821 0.022 Uiso 1 1 calc R U . . .
C7 C 0.51527(15) 0.58944(15) 0.08683(11) 0.0177(3) Uani 1 1 d . . . . .
H7 H 0.4897 0.6494 0.0370 0.021 Uiso 1 1 calc R U . . .
C48 C 0.49304(15) 0.08449(15) 0.14941(12) 0.0193(3) Uani 1 1 d . . . . .
C22 C 0.23492(14) 0.34928(15) 0.07889(11) 0.0171(3) Uani 1 1 d . . . . .
C29 C 0.29941(15) 0.29216(15) 0.46162(11) 0.0179(3) Uani 1 1 d . . . . .
H29 H 0.3224 0.2600 0.5200 0.021 Uiso 1 1 calc R U . . .
C24 C 0.23391(14) 0.38730(14) 0.28955(11) 0.0167(3) Uani 1 1 d . . . . .
H24 H 0.2109 0.4208 0.2312 0.020 Uiso 1 1 calc R U . . .
C33 C 0.52412(15) 0.23853(15) 0.58856(12) 0.0193(3) Uani 1 1 d . . . . .
C17 C 0.21543(14) 0.45209(15) 0.01089(11) 0.0173(3) Uani 1 1 d . . . . .
C42 C 0.77518(16) 0.00021(17) 0.44609(13) 0.0250(4) Uani 1 1 d . . . . .
H42 H 0.8373 -0.0433 0.4737 0.030 Uiso 1 1 calc R U . . .
C43 C 0.69881(16) 0.03268(16) 0.49532(12) 0.0216(4) Uani 1 1 d . . . . .
H43 H 0.7072 0.0128 0.5559 0.026 Uiso 1 1 calc R U . . .
C25 C 0.17599(15) 0.41227(15) 0.35300(12) 0.0186(3) Uani 1 1 d . . . . .
C41 C 0.76310(16) 0.02996(16) 0.35663(13) 0.0230(4) Uani 1 1 d . . . . .
H41 H 0.8179 0.0074 0.3250 0.028 Uiso 1 1 calc R U . . .
C11 C 0.24709(15) 0.72429(16) -0.01411(14) 0.0227(4) Uani 1 1 d . . . . .
C21 C 0.16679(15) 0.26056(17) 0.09336(12) 0.0221(4) Uani 1 1 d . . . . .
H21 H 0.1790 0.1909 0.1396 0.027 Uiso 1 1 calc R U . . .
C47 C 0.41152(16) 0.01193(16) 0.18797(13) 0.0220(4) Uani 1 1 d . . . . .
H47 H 0.4116 -0.0567 0.1763 0.026 Uiso 1 1 calc R U . . .
C49 C 0.57724(18) 0.04103(18) 0.10107(15) 0.0290(4) Uani 1 1 d . . . . .
H49A H 0.5997 0.1037 0.0507 0.043 Uiso 1 1 calc R U . . .
H49B H 0.5473 -0.0171 0.0822 0.043 Uiso 1 1 calc R U . . .
H49C H 0.6393 0.0083 0.1390 0.043 Uiso 1 1 calc R U . . .
C46 C 0.32986(15) 0.02799(15) 0.24156(12) 0.0183(3) Uani 1 1 d . . . . .
C18 C 0.12837(16) 0.47027(18) -0.04529(12) 0.0233(4) Uani 1 1 d . . . . .
H18 H 0.1155 0.5400 -0.0913 0.028 Uiso 1 1 calc R U . . .
C5 C 0.62481(17) 0.78968(16) 0.03525(13) 0.0240(4) Uani 1 1 d . . . . .
H5A H 0.6224 0.7669 -0.0156 0.036 Uiso 1 1 calc R U . . .
H5B H 0.6724 0.8526 0.0243 0.036 Uiso 1 1 calc R U . . .
H5C H 0.5526 0.8138 0.0473 0.036 Uiso 1 1 calc R U . . .
C19 C 0.06170(16) 0.38110(19) -0.03037(13) 0.0270(4) Uani 1 1 d . . . . .
H19 H 0.0014 0.3899 -0.0672 0.032 Uiso 1 1 calc R U . . .
N019 N 0.07475(19) 0.72324(19) 0.76979(14) 0.0466(6) Uani 1 1 d . . . . .
C20 C 0.08043(16) 0.27829(19) 0.03735(14) 0.0271(4) Uani 1 1 d . . . . .
H20 H 0.0327 0.2192 0.0451 0.033 Uiso 1 1 calc R U . . .
C45 C 0.25021(17) -0.06307(17) 0.27484(14) 0.0262(4) Uani 1 1 d . . . . .
H45A H 0.1886 -0.0460 0.2352 0.039 Uiso 1 1 calc R U . . .
H45B H 0.2259 -0.0659 0.3320 0.039 Uiso 1 1 calc R U . . .
H45C H 0.2844 -0.1364 0.2790 0.039 Uiso 1 1 calc R U . . .
C27 C 0.20909(15) 0.36380(15) 0.44014(12) 0.0185(3) Uani 1 1 d . . . . .
C38 C 0.4856(2) 0.24770(19) 0.66485(13) 0.0319(5) Uani 1 1 d . . . . .
H38 H 0.4424 0.1910 0.7014 0.038 Uiso 1 1 calc R U . . .
C4 C 0.77096(17) 0.44429(18) 0.31837(13) 0.0273(4) Uani 1 1 d . . . . .
H4A H 0.7860 0.3746 0.3058 0.041 Uiso 1 1 calc R U . . .
H4B H 0.7160 0.4312 0.3628 0.041 Uiso 1 1 calc R U . . .
H4C H 0.8366 0.4666 0.3390 0.041 Uiso 1 1 calc R U . . .
C12 C 0.18881(16) 0.81475(17) -0.07201(17) 0.0329(5) Uani 1 1 d . . . . .
H12 H 0.1810 0.8195 -0.1302 0.039 Uiso 1 1 calc R U . . .
C01G C 0.0154(2) 0.7818(2) 0.72134(16) 0.0360(5) Uani 1 1 d . . . . .
C34 C 0.5836(2) 0.3231(2) 0.53550(16) 0.0346(5) Uani 1 1 d . . . . .
H34 H 0.6096 0.3182 0.4828 0.042 Uiso 1 1 calc R U . . .
C26 C 0.04996(17) 0.53200(18) 0.25059(13) 0.0286(4) Uani 1 1 d . . . . .
H26A H 0.1063 0.5782 0.2165 0.043 Uiso 1 1 calc R U . . .
H26B H -0.0151 0.5799 0.2476 0.043 Uiso 1 1 calc R U . . .
H26C H 0.0346 0.4724 0.2275 0.043 Uiso 1 1 calc R U . . .
C16 C 0.25627(19) 0.71813(19) 0.07128(16) 0.0321(5) Uani 1 1 d . . . . .
H16 H 0.2954 0.6560 0.1116 0.039 Uiso 1 1 calc R U . . .
C28 C 0.17304(19) 0.3372(2) 0.58653(13) 0.0318(5) Uani 1 1 d . . . . .
H28A H 0.2451 0.3558 0.5987 0.048 Uiso 1 1 calc R U . . .
H28B H 0.1710 0.2553 0.5997 0.048 Uiso 1 1 calc R U . . .
H28C H 0.1209 0.3608 0.6222 0.048 Uiso 1 1 calc R U . . .
C36 C 0.5708(2) 0.4244(2) 0.63431(17) 0.0391(6) Uani 1 1 d . . . . .
H36 H 0.5877 0.4874 0.6500 0.047 Uiso 1 1 calc R U . . .
C37 C 0.5104(2) 0.3404(2) 0.68768(15) 0.0413(6) Uani 1 1 d . . . . .
H37 H 0.4854 0.3455 0.7406 0.050 Uiso 1 1 calc R U . . .
C01N C 0.0615(2) 0.7737(2) 0.45443(18) 0.0399(6) Uani 1 1 d . . . . .
N01O N 0.0256(2) 0.8543(2) 0.4605(2) 0.0633(8) Uani 1 1 d . . . . .
C01P C -0.0607(2) 0.8554(2) 0.65860(18) 0.0516(8) Uani 1 1 d . . . . .
H01A H -0.0585 0.8361 0.6061 0.077 Uiso 1 1 calc R U . . .
H01B H -0.0421 0.9343 0.6448 0.077 Uiso 1 1 calc R U . . .
H01C H -0.1330 0.8456 0.6825 0.077 Uiso 1 1 calc R U . . .
C13 C 0.14156(18) 0.89902(19) -0.0445(2) 0.0489(8) Uani 1 1 d . . . . .
H13 H 0.1017 0.9609 -0.0844 0.059 Uiso 1 1 calc R U . . .
C15 C 0.2084(2) 0.8026(2) 0.0979(2) 0.0487(7) Uani 1 1 d . . . . .
H15 H 0.2146 0.7976 0.1563 0.058 Uiso 1 1 calc R U . . .
C35 C 0.6061(2) 0.4160(2) 0.5583(2) 0.0474(7) Uani 1 1 d . . . . .
H35 H 0.6466 0.4745 0.5205 0.057 Uiso 1 1 calc R U . . .
C01T C 0.9300(2) 0.8255(2) 0.21069(16) 0.0417(6) Uani 1 1 d . . . . .
C14 C 0.1521(2) 0.8934(2) 0.0393(2) 0.0540(9) Uani 1 1 d . . . . .
H14 H 0.1208 0.9518 0.0571 0.065 Uiso 1 1 calc R U . . .
C01V C 0.8410(2) 0.7910(2) 0.17157(19) 0.0472(7) Uani 1 1 d . . . . .
H01G H 0.8645 0.7803 0.1182 0.071 Uiso 1 1 calc R U . . .
H01H H 0.7828 0.8496 0.1585 0.071 Uiso 1 1 calc R U . . .
H01I H 0.8153 0.7197 0.2115 0.071 Uiso 1 1 calc R U . . .
N01W N 0.9995(2) 0.8526(3) 0.24028(18) 0.0832(11) Uani 1 1 d . . . . .
C01X C 0.1072(3) 0.6706(3) 0.4470(3) 0.0663(10) Uani 1 1 d . . . . .
H01D H 0.1012 0.6740 0.3871 0.099 Uiso 1 1 calc R U . . .
H01E H 0.0686 0.6062 0.4844 0.099 Uiso 1 1 calc R U . . .
H01F H 0.1829 0.6613 0.4644 0.099 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 O1 2.1552(12) . ?
Ir1 O2 2.1544(12) . ?
Ir1 N1 2.0363(14) . ?
Ir1 N3 2.0309(14) . ?
Ir1 C1 1.9976(17) . ?
Ir1 C23 1.9968(17) . ?
O1 C48 1.272(2) . ?
O2 C46 1.271(2) . ?
O004 C3 1.367(2) . ?
O004 C4 1.427(2) . ?
N1 C9 1.342(2) . ?
N1 C22 1.387(2) . ?
N3 C31 1.339(2) . ?
N3 C39 1.388(2) . ?
O007 C6 1.376(2) . ?
O007 C5 1.418(2) . ?
O008 C25 1.369(2) . ?
O008 C26 1.428(2) . ?
O009 C27 1.374(2) . ?
O009 C28 1.421(2) . ?
N4 C31 1.365(2) . ?
N4 C44 1.393(2) . ?
N4 C32 1.458(2) . ?
N2 C9 1.365(2) . ?
N2 C10 1.464(2) . ?
N2 C17 1.392(2) . ?
C1 C8 1.409(2) . ?
C1 C2 1.404(2) . ?
C31 C30 1.448(2) . ?
C9 C8 1.457(2) . ?
C8 C7 1.413(2) . ?
C23 C30 1.413(2) . ?
C23 C24 1.409(2) . ?
C30 C29 1.408(2) . ?
C44 C39 1.401(2) . ?
C44 C43 1.394(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(2) . ?
C40 H40 0.9500 . ?
C40 C39 1.391(2) . ?
C40 C41 1.389(3) . ?
C3 C6 1.412(2) . ?
C6 C7 1.380(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.515(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.522(2) . ?
C7 H7 0.9500 . ?
C48 C47 1.400(3) . ?
C48 C49 1.512(3) . ?
C22 C17 1.403(2) . ?
C22 C21 1.392(3) . ?
C29 H29 0.9500 . ?
C29 C27 1.379(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(2) . ?
C33 C38 1.388(3) . ?
C33 C34 1.371(3) . ?
C17 C18 1.393(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(3) . ?
C42 C41 1.403(3) . ?
C43 H43 0.9500 . ?
C25 C27 1.413(3) . ?
C41 H41 0.9500 . ?
C11 C12 1.386(3) . ?
C11 C16 1.393(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.385(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.401(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C46 C45 1.509(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.400(3) . ?
N019 C01G 1.133(3) . ?
C20 H20 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.396(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.399(3) . ?
C01G C01P 1.450(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.395(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.376(4) . ?
C36 C35 1.368(4) . ?
C37 H37 0.9500 . ?
C01N N01O 1.128(3) . ?
C01N C01X 1.439(4) . ?
C01P H01A 0.9800 . ?
C01P H01B 0.9800 . ?
C01P H01C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.372(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(4) . ?
C35 H35 0.9500 . ?
C01T C01V 1.447(3) . ?
C01T N01W 1.123(3) . ?
C14 H14 0.9500 . ?
C01V H01G 0.9800 . ?
C01V H01H 0.9800 . ?
C01V H01I 0.9800 . ?
C01X H01D 0.9800 . ?
C01X H01E 0.9800 . ?
C01X H01F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ir1 O1 88.49(5) . . ?
N1 Ir1 O1 90.50(5) . . ?
N1 Ir1 O2 98.91(5) . . ?
N3 Ir1 O1 95.32(5) . . ?
N3 Ir1 O2 87.53(5) . . ?
N3 Ir1 N1 171.45(6) . . ?
C1 Ir1 O1 92.59(6) . . ?
C1 Ir1 O2 177.78(6) . . ?
C1 Ir1 N1 79.16(6) . . ?
C1 Ir1 N3 94.29(6) . . ?
C23 Ir1 O1 173.74(6) . . ?
C23 Ir1 O2 87.43(6) . . ?
C23 Ir1 N1 94.82(6) . . ?
C23 Ir1 N3 79.76(6) . . ?
C23 Ir1 C1 91.64(7) . . ?
C48 O1 Ir1 123.92(12) . . ?
C46 O2 Ir1 125.29(12) . . ?
C3 O004 C4 116.37(14) . . ?
C9 N1 Ir1 116.02(11) . . ?
C9 N1 C22 107.49(15) . . ?
C22 N1 Ir1 136.32(12) . . ?
C31 N3 Ir1 115.31(12) . . ?
C31 N3 C39 107.59(14) . . ?
C39 N3 Ir1 136.97(12) . . ?
C6 O007 C5 116.24(15) . . ?
C25 O008 C26 116.53(15) . . ?
C27 O009 C28 116.02(16) . . ?
C31 N4 C44 107.58(14) . . ?
C31 N4 C32 127.72(15) . . ?
C44 N4 C32 124.69(15) . . ?
C9 N2 C10 129.87(15) . . ?
C9 N2 C17 107.50(14) . . ?
C17 N2 C10 122.61(15) . . ?
C8 C1 Ir1 117.03(12) . . ?
C2 C1 Ir1 125.47(13) . . ?
C2 C1 C8 117.50(15) . . ?
N3 C31 N4 110.46(15) . . ?
N3 C31 C30 116.51(15) . . ?
N4 C31 C30 132.86(16) . . ?
N1 C9 N2 110.58(15) . . ?
N1 C9 C8 116.00(15) . . ?
N2 C9 C8 133.40(16) . . ?
C1 C8 C9 111.75(15) . . ?
C1 C8 C7 121.22(16) . . ?
C7 C8 C9 127.02(16) . . ?
C30 C23 Ir1 115.78(13) . . ?
C24 C23 Ir1 127.09(13) . . ?
C24 C23 C30 116.99(16) . . ?
C23 C30 C31 112.23(15) . . ?
C29 C30 C31 126.22(16) . . ?
C29 C30 C23 121.53(16) . . ?
N4 C44 C39 106.37(15) . . ?
N4 C44 C43 131.82(17) . . ?
C43 C44 C39 121.80(17) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.82(16) . . ?
C3 C2 H2 119.1 . . ?
C39 C40 H40 121.5 . . ?
C41 C40 H40 121.5 . . ?
C41 C40 C39 117.01(17) . . ?
N3 C39 C44 107.94(15) . . ?
N3 C39 C40 130.74(16) . . ?
C40 C39 C44 121.31(17) . . ?
O004 C3 C2 124.64(16) . . ?
O004 C3 C6 115.61(15) . . ?
C2 C3 C6 119.74(16) . . ?
O007 C6 C3 115.07(16) . . ?
O007 C6 C7 124.79(16) . . ?
C7 C6 C3 120.12(16) . . ?
N2 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
N2 C10 C11 113.31(15) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
N4 C32 H32A 108.7 . . ?
N4 C32 H32B 108.7 . . ?
N4 C32 C33 114.05(15) . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C8 C7 H7 120.2 . . ?
C6 C7 C8 119.60(16) . . ?
C6 C7 H7 120.2 . . ?
O1 C48 C47 127.76(17) . . ?
O1 C48 C49 115.30(16) . . ?
C47 C48 C49 116.92(16) . . ?
N1 C22 C17 107.95(15) . . ?
N1 C22 C21 131.11(17) . . ?
C21 C22 C17 120.93(17) . . ?
C30 C29 H29 120.0 . . ?
C27 C29 C30 120.00(16) . . ?
C27 C29 H29 120.0 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.76(16) . . ?
C25 C24 H24 119.1 . . ?
C38 C33 C32 118.04(18) . . ?
C34 C33 C32 122.91(17) . . ?
C34 C33 C38 119.04(19) . . ?
N2 C17 C22 106.47(15) . . ?
N2 C17 C18 131.38(17) . . ?
C18 C17 C22 122.14(17) . . ?
C43 C42 H42 119.1 . . ?
C43 C42 C41 121.77(18) . . ?
C41 C42 H42 119.1 . . ?
C44 C43 H43 121.7 . . ?
C42 C43 C44 116.56(17) . . ?
C42 C43 H43 121.7 . . ?
O008 C25 C24 124.58(17) . . ?
O008 C25 C27 115.36(16) . . ?
C24 C25 C27 120.05(17) . . ?
C40 C41 C42 121.48(18) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C12 C11 C10 119.2(2) . . ?
C12 C11 C16 119.1(2) . . ?
C16 C11 C10 121.62(18) . . ?
C22 C21 H21 121.5 . . ?
C20 C21 C22 117.01(18) . . ?
C20 C21 H21 121.5 . . ?
C48 C47 H47 116.0 . . ?
C48 C47 C46 128.06(17) . . ?
C46 C47 H47 116.0 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O2 C46 C47 126.30(17) . . ?
O2 C46 C45 115.64(17) . . ?
C47 C46 C45 118.07(16) . . ?
C17 C18 H18 121.9 . . ?
C19 C18 C17 116.26(18) . . ?
C19 C18 H18 121.9 . . ?
O007 C5 H5A 109.5 . . ?
O007 C5 H5B 109.5 . . ?
O007 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 122.01(18) . . ?
C20 C19 H19 119.0 . . ?
C21 C20 C19 121.64(19) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O009 C27 C29 124.61(17) . . ?
O009 C27 C25 115.71(16) . . ?
C29 C27 C25 119.67(16) . . ?
C33 C38 H38 120.1 . . ?
C33 C38 C37 119.9(2) . . ?
C37 C38 H38 120.1 . . ?
O004 C4 H4A 109.5 . . ?
O004 C4 H4B 109.5 . . ?
O004 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
N019 C01G C01P 179.0(3) . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.5(2) . . ?
C35 C34 H34 119.8 . . ?
O008 C26 H26A 109.5 . . ?
O008 C26 H26B 109.5 . . ?
O008 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C16 H16 119.8 . . ?
C11 C16 C15 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
O009 C28 H28A 109.5 . . ?
O009 C28 H28B 109.5 . . ?
O009 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.0(2) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.6(2) . . ?
C36 C37 H37 119.7 . . ?
N01O C01N C01X 179.8(4) . . ?
C01G C01P H01A 109.5 . . ?
C01G C01P H01B 109.5 . . ?
C01G C01P H01C 109.5 . . ?
H01A C01P H01B 109.5 . . ?
H01A C01P H01C 109.5 . . ?
H01B C01P H01C 109.5 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(2) . . ?
C36 C35 H35 119.5 . . ?
N01W C01T C01V 179.3(3) . . ?
C13 C14 C15 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C01T C01V H01G 109.5 . . ?
C01T C01V H01H 109.5 . . ?
C01T C01V H01I 109.5 . . ?
H01G C01V H01H 109.5 . . ?
H01G C01V H01I 109.5 . . ?
H01H C01V H01I 109.5 . . ?
C01N C01X H01D 109.5 . . ?
C01N C01X H01E 109.5 . . ?
C01N C01X H01F 109.5 . . ?
H01D C01X H01E 109.5 . . ?
H01D C01X H01F 109.5 . . ?
H01E C01X H01F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O1 C48 C47 5.8(3) . . . . ?
Ir1 O1 C48 C49 -172.30(13) . . . . ?
Ir1 O2 C46 C47 0.4(3) . . . . ?
Ir1 O2 C46 C45 -179.08(12) . . . . ?
Ir1 N1 C9 N2 -176.16(11) . . . . ?
Ir1 N1 C9 C8 2.4(2) . . . . ?
Ir1 N1 C22 C17 175.21(13) . . . . ?
Ir1 N1 C22 C21 -5.8(3) . . . . ?
Ir1 N3 C31 N4 -178.96(10) . . . . ?
Ir1 N3 C31 C30 -3.02(19) . . . . ?
Ir1 N3 C39 C44 177.57(13) . . . . ?
Ir1 N3 C39 C40 -1.4(3) . . . . ?
Ir1 C1 C8 C9 0.59(19) . . . . ?
Ir1 C1 C8 C7 180.00(13) . . . . ?
Ir1 C1 C2 C3 179.35(13) . . . . ?
Ir1 C23 C30 C31 5.99(19) . . . . ?
Ir1 C23 C30 C29 -175.74(13) . . . . ?
Ir1 C23 C24 C25 174.90(13) . . . . ?
O1 C48 C47 C46 -3.7(3) . . . . ?
O004 C3 C6 O007 -0.8(2) . . . . ?
O004 C3 C6 C7 -179.10(16) . . . . ?
N1 C9 C8 C1 -1.9(2) . . . . ?
N1 C9 C8 C7 178.69(17) . . . . ?
N1 C22 C17 N2 -0.52(19) . . . . ?
N1 C22 C17 C18 178.67(17) . . . . ?
N1 C22 C21 C20 -178.17(19) . . . . ?
N3 C31 C30 C23 -1.9(2) . . . . ?
N3 C31 C30 C29 179.96(16) . . . . ?
O007 C6 C7 C8 -178.11(16) . . . . ?
O008 C25 C27 O009 -1.3(2) . . . . ?
O008 C25 C27 C29 179.63(16) . . . . ?
N4 C31 C30 C23 172.94(17) . . . . ?
N4 C31 C30 C29 -5.2(3) . . . . ?
N4 C44 C39 N3 -1.16(19) . . . . ?
N4 C44 C39 C40 177.90(15) . . . . ?
N4 C44 C43 C42 -179.36(18) . . . . ?
N4 C32 C33 C38 165.41(18) . . . . ?
N4 C32 C33 C34 -15.9(3) . . . . ?
N2 C9 C8 C1 176.21(18) . . . . ?
N2 C9 C8 C7 -3.2(3) . . . . ?
N2 C10 C11 C12 -140.67(18) . . . . ?
N2 C10 C11 C16 42.2(3) . . . . ?
N2 C17 C18 C19 179.01(19) . . . . ?
C1 C8 C7 C6 0.3(3) . . . . ?
C1 C2 C3 O004 179.21(17) . . . . ?
C1 C2 C3 C6 0.9(3) . . . . ?
C31 N3 C39 C44 2.23(18) . . . . ?
C31 N3 C39 C40 -176.71(18) . . . . ?
C31 N4 C44 C39 -0.31(18) . . . . ?
C31 N4 C44 C43 -179.28(18) . . . . ?
C31 N4 C32 C33 -79.3(2) . . . . ?
C31 C30 C29 C27 178.36(16) . . . . ?
C9 N1 C22 C17 0.4(2) . . . . ?
C9 N1 C22 C21 179.36(19) . . . . ?
C9 N2 C10 C11 -88.1(2) . . . . ?
C9 N2 C17 C22 0.42(19) . . . . ?
C9 N2 C17 C18 -178.66(19) . . . . ?
C9 C8 C7 C6 179.66(17) . . . . ?
C8 C1 C2 C3 -0.5(3) . . . . ?
C23 C30 C29 C27 0.3(3) . . . . ?
C23 C24 C25 O008 -178.91(16) . . . . ?
C23 C24 C25 C27 0.3(3) . . . . ?
C30 C23 C24 C25 -0.6(2) . . . . ?
C30 C29 C27 O009 -179.59(16) . . . . ?
C30 C29 C27 C25 -0.7(3) . . . . ?
C44 N4 C31 N3 1.75(19) . . . . ?
C44 N4 C31 C30 -173.29(17) . . . . ?
C44 N4 C32 C33 101.77(19) . . . . ?
C2 C1 C8 C9 -179.52(15) . . . . ?
C2 C1 C8 C7 -0.1(3) . . . . ?
C2 C3 C6 O007 177.66(16) . . . . ?
C2 C3 C6 C7 -0.7(3) . . . . ?
C39 N3 C31 N4 -2.48(18) . . . . ?
C39 N3 C31 C30 173.46(14) . . . . ?
C39 C44 C43 C42 1.8(3) . . . . ?
C39 C40 C41 C42 0.2(3) . . . . ?
C3 C6 C7 C8 0.0(3) . . . . ?
C10 N2 C9 N1 178.61(16) . . . . ?
C10 N2 C9 C8 0.4(3) . . . . ?
C10 N2 C17 C22 -178.47(15) . . . . ?
C10 N2 C17 C18 2.5(3) . . . . ?
C10 C11 C12 C13 -176.24(18) . . . . ?
C10 C11 C16 C15 176.4(2) . . . . ?
C32 N4 C31 N3 -177.34(15) . . . . ?
C32 N4 C31 C30 7.6(3) . . . . ?
C32 N4 C44 C39 178.82(15) . . . . ?
C32 N4 C44 C43 -0.1(3) . . . . ?
C32 C33 C38 C37 176.7(2) . . . . ?
C32 C33 C34 C35 -177.9(2) . . . . ?
C48 C47 C46 O2 0.1(3) . . . . ?
C48 C47 C46 C45 179.52(19) . . . . ?
C22 N1 C9 N2 -0.16(19) . . . . ?
C22 N1 C9 C8 178.41(15) . . . . ?
C22 C17 C18 C19 0.1(3) . . . . ?
C22 C21 C20 C19 -0.6(3) . . . . ?
C24 C23 C30 C31 -177.99(15) . . . . ?
C24 C23 C30 C29 0.3(2) . . . . ?
C24 C25 C27 O009 179.36(16) . . . . ?
C24 C25 C27 C29 0.3(3) . . . . ?
C33 C38 C37 C36 1.5(4) . . . . ?
C33 C34 C35 C36 0.9(4) . . . . ?
C17 N2 C9 N1 -0.17(19) . . . . ?
C17 N2 C9 C8 -178.39(18) . . . . ?
C17 N2 C10 C11 90.5(2) . . . . ?
C17 C22 C21 C20 0.7(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C43 C44 C39 N3 177.93(16) . . . . ?
C43 C44 C39 C40 -3.0(3) . . . . ?
C43 C42 C41 C40 -1.3(3) . . . . ?
C41 C40 C39 N3 -179.25(17) . . . . ?
C41 C40 C39 C44 1.9(3) . . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C11 C16 C15 C14 -0.4(4) . . . . ?
C21 C22 C17 N2 -179.59(17) . . . . ?
C21 C22 C17 C18 -0.4(3) . . . . ?
C49 C48 C47 C46 174.4(2) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C5 O007 C6 C3 -177.27(16) . . . . ?
C5 O007 C6 C7 1.0(3) . . . . ?
C38 C33 C34 C35 0.8(4) . . . . ?
C4 O004 C3 C2 -0.2(3) . . . . ?
C4 O004 C3 C6 178.11(17) . . . . ?
C12 C11 C16 C15 -0.7(3) . . . . ?
C12 C13 C14 C15 -1.1(4) . . . . ?
C34 C33 C38 C37 -2.0(3) . . . . ?
C26 O008 C25 C24 -0.9(3) . . . . ?
C26 O008 C25 C27 179.88(17) . . . . ?
C16 C11 C12 C13 0.9(3) . . . . ?
C16 C15 C14 C13 1.3(4) . . . . ?
C28 O009 C27 C29 -7.5(3) . . . . ?
C28 O009 C27 C25 173.57(17) . . . . ?
C37 C36 C35 C34 -1.3(4) . . . . ?
C35 C36 C37 C38 0.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_lk25acac
_database_code_depnum_ccdc_archive 'CCDC 2393806'
loop_
_audit_author_name
_audit_author_address
'Bezzubov S.I.'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2025-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H53 Ir N4 O2, 1.9(C H2 Cl2)'
_chemical_formula_sum            'C54.90 H56.80 Cl3.80 Ir N4 O2'
_chemical_formula_weight         1131.55
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3198(19)
_cell_length_b                   13.6801(18)
_cell_length_c                   15.721(2)
_cell_angle_alpha                91.040(5)
_cell_angle_beta                 96.672(5)
_cell_angle_gamma                115.560(5)
_cell_volume                     2559.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8027
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.15
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.613
_exptl_absorpt_coefficient_mu    2.851
_exptl_absorpt_correction_T_max  0.8017
_exptl_absorpt_correction_T_min  0.6239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1391 before and 0.0598 after correction.
The Ratio of minimum to maximum transmission is 0.7782.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.1121
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21178
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.655
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6911
_reflns_number_total             8911
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.781
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         8911
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+6.3958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1104
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-C59 = Cl4-C59 = Cl5-C54 = Cl3-C54
 1.75 with sigma of 0.02
 Cl4-C59 \\sim Cl2-C59
 with sigma of 0.02
 C60-C28 \\sim C30-C28 \\sim C58-C28 \\sim C29-C28 \\sim C28-C0 \\sim C31-C28
 with sigma of 0.02
 C61-C36 \\sim C37-C36
 with sigma of 0.02
 Cl3-C54 \\sim Cl5-C54
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C59) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C60) = Uanis(C30) = Uanis(C58) = Uanis(C29) = Uanis(C0) = Uanis(C31)
Uanis(C61) = Uanis(C62) = Uanis(C63) = Uanis(C55) = Uanis(C56) = Uanis(C57) =
Uanis(C37) = Uanis(C42) = Uanis(C41) = Uanis(C40) = Uanis(C39) = Uanis(C38)
Uanis(C59) = Uanis(C54)
4. Others
 Fixed Sof: H36C(0.4) H36D(0.4) H36A(0.6) H36B(0.6) C61(0.4) C62(0.4) H62(0.4)
 C63(0.4) H63(0.4) C55(0.4) H55(0.4) C56(0.4) H56(0.4) C57(0.4) H57(0.4)
 C58(0.5) H58A(0.5) H58B(0.5) H58C(0.5) C0(0.5) H0A(0.5) H0B(0.5) H0C(0.5)
 C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) Cl3(0.4) C59(0.5) H59A(0.5) H59B(0.5)
 Cl4(0.5) Cl2(0.5) Cl5(0.4) C54(0.4) H54A(0.4) H54B(0.4) C31(0.5) H31A(0.5)
 H31B(0.5) H31C(0.5) C60(0.5) H60A(0.5) H60B(0.5) H60C(0.5) C29(0.5) H29A(0.5)
 H29B(0.5) H29C(0.5) C37(0.6) C42(0.6) H42(0.6) C41(0.6) H41(0.6) C40(0.6)
 H40(0.6) C39(0.6) H39(0.6) C38(0.6) H38(0.6)
5.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C36(H36C,H36D), C36(H36A,H36B), C01H(H01A,H01B), C59(H59A,
 H59B), C54(H54A,H54B)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C2(H2), C8(H8), C14(H14), C47(H47), C23(H23), C20(H20), C17(H17),
 C26(H26), C51(H51), C18(H18), C46(H46), C22(H22), C33(H33), C44(H44), C32(H32),
  C21(H21), C15(H15), C62(H62), C16(H16), C45(H45), C63(H63), C55(H55),
 C56(H56), C57(H57), C42(H42), C41(H41), C40(H40), C39(H39), C38(H38)
5.c Fitted hexagon refined as free rotating group:
 C37(C42,C41,C40,C39,C38)
5.d Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C49(H49A,H49B,H49C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C),
 C5(H5A,H5B,H5C), C58(H58A,H58B,H58C), C0(H0A,H0B,H0C), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C), C60(H60A,H60B,H60C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.54598(3) 0.74658(2) 0.17912(2) 0.02263(10) Uani 1 1 d . . . . .
Cl1 Cl 0.2908(3) 0.9636(3) 0.24654(17) 0.0746(8) Uani 1 1 d . . . . .
Cl Cl 0.4721(3) 1.0437(2) 0.38910(18) 0.0742(8) Uani 1 1 d . . . . .
O1 O 0.6429(4) 0.7890(4) 0.0730(3) 0.0255(12) Uani 1 1 d . . . . .
O2 O 0.5439(4) 0.9027(4) 0.1785(3) 0.0286(12) Uani 1 1 d . . . . .
N1 N 0.4102(5) 0.6622(5) 0.0890(3) 0.0233(14) Uani 1 1 d . . . . .
N2 N 0.2918(5) 0.5080(5) 0.0132(3) 0.0223(14) Uani 1 1 d . . . . .
N3 N 0.6736(5) 0.8122(5) 0.2798(3) 0.0273(15) Uani 1 1 d . . . . .
N4 N 0.7319(5) 0.8400(5) 0.4202(3) 0.0311(16) Uani 1 1 d . . . . .
C9 C 0.4684(6) 0.4209(5) 0.0971(4) 0.0211(16) Uani 1 1 d . . . . .
H9 H 0.4177 0.3707 0.0519 0.025 Uiso 1 1 calc R U . . .
C2 C 0.6172(6) 0.5668(6) 0.2282(4) 0.0245(17) Uani 1 1 d . . . . .
H2 H 0.6684 0.6165 0.2733 0.029 Uiso 1 1 calc R U . . .
C1 C 0.5469(6) 0.6010(6) 0.1750(4) 0.0247(18) Uani 1 1 d . . . . .
C3 C 0.6160(6) 0.4654(6) 0.2186(4) 0.0230(17) Uani 1 1 d . . . . .
C25 C 0.4575(7) 0.7176(6) 0.2777(4) 0.0251(18) Uani 1 1 d . . . . .
C24 C 0.3184(6) 0.6777(6) 0.0519(4) 0.0252(18) Uani 1 1 d . . . . .
C19 C 0.2435(6) 0.5807(6) 0.0052(4) 0.0270(18) Uani 1 1 d . . . . .
C10 C 0.4687(6) 0.5216(6) 0.1101(4) 0.0206(16) Uani 1 1 d . . . . .
C8 C 0.5418(6) 0.3931(6) 0.1499(4) 0.0243(17) Uani 1 1 d . . . . .
H8 H 0.5421 0.3246 0.1396 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3924(6) 0.5615(6) 0.0670(4) 0.0227(17) Uani 1 1 d . . . . .
C13 C 0.1599(6) 0.3131(6) 0.0171(5) 0.0281(18) Uani 1 1 d . . . . .
C14 C 0.1695(7) 0.3186(6) 0.1064(5) 0.038(2) Uani 1 1 d . . . . .
H14 H 0.2267 0.3808 0.1390 0.045 Uiso 1 1 calc R U . . .
C47 C 0.8625(7) 0.8624(6) 0.2304(5) 0.034(2) Uani 1 1 d . . . . .
H47 H 0.8372 0.8507 0.1705 0.041 Uiso 1 1 calc R U . . .
C23 C 0.2930(6) 0.7659(6) 0.0597(5) 0.0321(19) Uani 1 1 d . . . . .
H23 H 0.3436 0.8316 0.0920 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2423(6) 0.3998(6) -0.0314(4) 0.0302(19) Uani 1 1 d . . . . .
H12A H 0.3033 0.3796 -0.0410 0.036 Uiso 1 1 calc R U . . .
H12B H 0.2031 0.4020 -0.0883 0.036 Uiso 1 1 calc R U . . .
C48 C 0.7883(6) 0.8476(6) 0.2895(4) 0.0267(18) Uani 1 1 d . . . . .
C20 C 0.1394(7) 0.5676(7) -0.0365(5) 0.036(2) Uani 1 1 d . . . . .
H20 H 0.0879 0.5015 -0.0680 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6904(7) 0.4296(6) 0.2801(4) 0.0299(19) Uani 1 1 d . . . . .
C43 C 0.8258(7) 0.8633(6) 0.3787(5) 0.032(2) Uani 1 1 d . . . . .
C36 C 0.7358(7) 0.8584(6) 0.5133(4) 0.039(2) Uani 1 1 d D . . . .
H36C H 0.6906 0.8980 0.5231 0.047 Uiso 0.4 1 calc R U P A 2
H36D H 0.8145 0.9051 0.5386 0.047 Uiso 0.4 1 calc R U P A 2
H36A H 0.6845 0.8913 0.5226 0.047 Uiso 0.6 1 calc R U P B 1
H36B H 0.8128 0.9119 0.5370 0.047 Uiso 0.6 1 calc R U P B 1
C52 C 0.5876(6) 0.9745(6) 0.1253(5) 0.0317(19) Uani 1 1 d . . . . .
C50 C 0.6631(6) 0.8748(6) 0.0325(4) 0.0260(18) Uani 1 1 d . . . . .
C17 C 0.0035(7) 0.1385(7) 0.0124(7) 0.053(3) Uani 1 1 d . . . . .
H17 H -0.0542 0.0763 -0.0200 0.064 Uiso 1 1 calc R U . . .
C26 C 0.3403(6) 0.6643(6) 0.2739(4) 0.0282(18) Uani 1 1 d . . . . .
H26 H 0.2966 0.6340 0.2196 0.034 Uiso 1 1 calc R U . . .
C53 C 0.5764(7) 1.0779(6) 0.1395(5) 0.041(2) Uani 1 1 d . . . . .
H53A H 0.5000 1.0664 0.1170 0.062 Uiso 1 1 calc R U . . .
H53B H 0.6306 1.1353 0.1097 0.062 Uiso 1 1 calc R U . . .
H53C H 0.5912 1.0995 0.2012 0.062 Uiso 1 1 calc R U . . .
C51 C 0.6410(6) 0.9613(6) 0.0570(4) 0.0301(19) Uani 1 1 d . . . . .
H51 H 0.6661 1.0207 0.0219 0.036 Uiso 1 1 calc R U . . .
C61 C 0.692(3) 0.7543(17) 0.5592(17) 0.0438(15) Uani 0.4 1 d D . P C 2
C18 C 0.0746(7) 0.2217(7) -0.0299(6) 0.043(2) Uani 1 1 d . . . . .
H18 H 0.0658 0.2172 -0.0909 0.052 Uiso 1 1 calc R U . . .
C34 C 0.5205(7) 0.7583(5) 0.3611(4) 0.0277(18) Uani 1 1 d . . . . .
C35 C 0.6400(7) 0.8055(5) 0.3578(4) 0.0256(18) Uani 1 1 d . . . . .
C46 C 0.9738(7) 0.8945(7) 0.2615(5) 0.045(2) Uani 1 1 d . . . . .
H46 H 1.0267 0.9079 0.2223 0.054 Uiso 1 1 calc R U . . .
C22 C 0.1906(7) 0.7529(7) 0.0181(5) 0.041(2) Uani 1 1 d . . . . .
H22 H 0.1706 0.8115 0.0219 0.049 Uiso 1 1 calc R U . . .
C49 C 0.7161(6) 0.8803(6) -0.0482(4) 0.0322(19) Uani 1 1 d . . . . .
H49A H 0.7803 0.8632 -0.0361 0.048 Uiso 1 1 calc R U . . .
H49B H 0.7417 0.9537 -0.0680 0.048 Uiso 1 1 calc R U . . .
H49C H 0.6607 0.8277 -0.0930 0.048 Uiso 1 1 calc R U . . .
C33 C 0.4661(7) 0.7480(6) 0.4331(5) 0.035(2) Uani 1 1 d . . . . .
H33 H 0.5090 0.7768 0.4878 0.042 Uiso 1 1 calc R U . . .
C44 C 0.9382(7) 0.8936(6) 0.4104(5) 0.040(2) Uani 1 1 d . . . . .
H44 H 0.9639 0.9041 0.4703 0.048 Uiso 1 1 calc R U . . .
C27 C 0.2840(7) 0.6531(6) 0.3458(5) 0.0330(19) Uani 1 1 d . . . . .
C32 C 0.3497(7) 0.6959(6) 0.4257(5) 0.036(2) Uani 1 1 d . . . . .
H32 H 0.3140 0.6893 0.4757 0.043 Uiso 1 1 calc R U . . .
C21 C 0.1151(7) 0.6565(7) -0.0295(5) 0.041(2) Uani 1 1 d . . . . .
H21 H 0.0457 0.6515 -0.0576 0.049 Uiso 1 1 calc R U . . .
C15 C 0.0960(8) 0.2337(7) 0.1481(6) 0.052(3) Uani 1 1 d . . . . .
H15 H 0.1023 0.2381 0.2090 0.063 Uiso 1 1 calc R U . . .
C01H C 0.3924(8) 0.9370(7) 0.3128(5) 0.045(2) Uani 1 1 d . . . . .
H01A H 0.3538 0.8699 0.3420 0.054 Uiso 1 1 calc R U . . .
H01B H 0.4426 0.9248 0.2765 0.054 Uiso 1 1 calc R U . . .
C6 C 0.7640(8) 0.3960(8) 0.2302(5) 0.052(3) Uani 1 1 d . . . . .
H6A H 0.7172 0.3445 0.1817 0.077 Uiso 1 1 calc R U . . .
H6B H 0.8008 0.3616 0.2683 0.077 Uiso 1 1 calc R U . . .
H6C H 0.8212 0.4605 0.2089 0.077 Uiso 1 1 calc R U . . .
C62 C 0.688(3) 0.7451(19) 0.6460(16) 0.0438(15) Uani 0.4 1 d . . P C 2
H62 H 0.7163 0.8100 0.6824 0.053 Uiso 0.4 1 calc R U P C 2
C16 C 0.0135(8) 0.1427(8) 0.1000(8) 0.062(3) Uani 1 1 d . . . . .
H16 H -0.0359 0.0835 0.1280 0.074 Uiso 1 1 calc R U . . .
C28 C 0.1570(8) 0.5953(8) 0.3361(5) 0.048(2) Uani 1 1 d D . . . .
C45 C 1.0106(8) 0.9078(7) 0.3501(5) 0.048(2) Uani 1 1 d . . . . .
H45 H 1.0875 0.9270 0.3694 0.058 Uiso 1 1 calc R U . . .
C63 C 0.639(2) 0.650(2) 0.5147(14) 0.0438(15) Uani 0.4 1 d . . P C 2
H63 H 0.6309 0.6475 0.4538 0.053 Uiso 0.4 1 calc R U P C 2
C7 C 0.6138(8) 0.3288(8) 0.3240(6) 0.057(3) Uani 1 1 d . . . . .
H7A H 0.5738 0.3504 0.3635 0.086 Uiso 1 1 calc R U . . .
H7B H 0.6599 0.2985 0.3562 0.086 Uiso 1 1 calc R U . . .
H7C H 0.5593 0.2739 0.2802 0.086 Uiso 1 1 calc R U . . .
C5 C 0.7656(9) 0.5164(8) 0.3501(6) 0.064(3) Uani 1 1 d . . . . .
H5A H 0.8146 0.5814 0.3240 0.097 Uiso 1 1 calc R U . . .
H5B H 0.8117 0.4892 0.3862 0.097 Uiso 1 1 calc R U . . .
H5C H 0.7193 0.5347 0.3854 0.097 Uiso 1 1 calc R U . . .
C55 C 0.645(2) 0.6466(19) 0.6836(15) 0.0438(15) Uani 0.4 1 d . . P C 2
H55 H 0.6412 0.6466 0.7436 0.053 Uiso 0.4 1 calc R U P C 2
C56 C 0.609(2) 0.5542(19) 0.6381(13) 0.0438(15) Uani 0.4 1 d . . P C 2
H56 H 0.5897 0.4888 0.6660 0.053 Uiso 0.4 1 calc R U P C 2
C57 C 0.5985(19) 0.5512(19) 0.5523(13) 0.0438(15) Uani 0.4 1 d . . P C 2
H57 H 0.5647 0.4840 0.5182 0.053 Uiso 0.4 1 calc R U P C 2
C58 C 0.112(2) 0.4842(15) 0.2844(14) 0.091(4) Uani 0.5 1 d D . P D 2
H58A H 0.1386 0.4951 0.2280 0.137 Uiso 0.5 1 calc R U P D 2
H58B H 0.0302 0.4496 0.2768 0.137 Uiso 0.5 1 calc R U P D 2
H58C H 0.1405 0.4376 0.3155 0.137 Uiso 0.5 1 calc R U P D 2
C0 C 0.1074(19) 0.656(2) 0.2741(14) 0.091(4) Uani 0.5 1 d D . P D 2
H0A H 0.1380 0.7321 0.2953 0.137 Uiso 0.5 1 calc R U P D 2
H0B H 0.0254 0.6219 0.2713 0.137 Uiso 0.5 1 calc R U P D 2
H0C H 0.1275 0.6508 0.2167 0.137 Uiso 0.5 1 calc R U P D 2
C30 C 0.115(2) 0.5205(19) 0.4078(13) 0.091(4) Uani 0.5 1 d D . P D 1
H30A H 0.1382 0.4619 0.4044 0.137 Uiso 0.5 1 calc R U P D 1
H30B H 0.0326 0.4893 0.4016 0.137 Uiso 0.5 1 calc R U P D 1
H30C H 0.1465 0.5622 0.4636 0.137 Uiso 0.5 1 calc R U P D 1
Cl3 Cl 0.8002(7) 0.1306(6) 0.4539(4) 0.074(2) Uani 0.4 1 d D . P E 2
C59 C 0.8638(11) 0.141(3) 0.3127(15) 0.094(12) Uani 0.5 1 d D U P F 1
H59A H 0.8564 0.1917 0.2708 0.112 Uiso 0.5 1 calc R U P F 1
H59B H 0.8546 0.0747 0.2799 0.112 Uiso 0.5 1 calc R U P F 1
Cl4 Cl 0.7592(7) 0.1076(8) 0.3761(7) 0.099(2) Uani 0.5 1 d D . P F 1
Cl2 Cl 0.9959(7) 0.2010(7) 0.3707(5) 0.118(3) Uani 0.5 1 d D . P F 1
Cl5 Cl 0.8726(9) 0.1610(10) 0.2834(10) 0.128(5) Uani 0.4 1 d D . P E 2
C54 C 0.764(3) 0.104(5) 0.3444(10) 0.094(12) Uani 0.4 1 d D U P E 2
H54A H 0.7070 0.1304 0.3259 0.112 Uiso 0.4 1 calc R U P E 2
H54B H 0.7284 0.0244 0.3315 0.112 Uiso 0.4 1 calc R U P E 2
C31 C 0.1132(19) 0.6821(17) 0.3307(16) 0.091(4) Uani 0.5 1 d D . P D 1
H31A H 0.1230 0.7165 0.3882 0.137 Uiso 0.5 1 calc R U P D 1
H31B H 0.0333 0.6482 0.3072 0.137 Uiso 0.5 1 calc R U P D 1
H31C H 0.1554 0.7373 0.2931 0.137 Uiso 0.5 1 calc R U P D 1
C60 C 0.104(2) 0.581(2) 0.4188(12) 0.091(4) Uani 0.5 1 d D . P D 2
H60A H 0.1396 0.5490 0.4604 0.137 Uiso 0.5 1 calc R U P D 2
H60B H 0.0231 0.5319 0.4061 0.137 Uiso 0.5 1 calc R U P D 2
H60C H 0.1137 0.6512 0.4430 0.137 Uiso 0.5 1 calc R U P D 2
C29 C 0.103(2) 0.5187(19) 0.2545(12) 0.091(4) Uani 0.5 1 d D . P D 1
H29A H 0.0946 0.5604 0.2063 0.137 Uiso 0.5 1 calc R U P D 1
H29B H 0.0284 0.4632 0.2632 0.137 Uiso 0.5 1 calc R U P D 1
H29C H 0.1501 0.4835 0.2418 0.137 Uiso 0.5 1 calc R U P D 1
C37 C 0.7053(14) 0.7606(9) 0.5625(8) 0.0438(15) Uani 0.6 1 d DG . P C 1
C42 C 0.6991(15) 0.7771(7) 0.6488(9) 0.0438(15) Uani 0.6 1 d G . P C 1
H42 H 0.7168 0.8478 0.6727 0.053 Uiso 0.6 1 calc R U P C 1
C41 C 0.6670(12) 0.6900(8) 0.7003(6) 0.0438(15) Uani 0.6 1 d G . P C 1
H41 H 0.6628 0.7013 0.7594 0.053 Uiso 0.6 1 calc R U P C 1
C40 C 0.6412(10) 0.5865(7) 0.6655(6) 0.0438(15) Uani 0.6 1 d G . P C 1
H40 H 0.6193 0.5270 0.7007 0.053 Uiso 0.6 1 calc R U P C 1
C39 C 0.6474(9) 0.5700(7) 0.5791(6) 0.0438(15) Uani 0.6 1 d G . P C 1
H39 H 0.6298 0.4993 0.5553 0.053 Uiso 0.6 1 calc R U P C 1
C38 C 0.6795(11) 0.6571(10) 0.5276(5) 0.0438(15) Uani 0.6 1 d G . P C 1
H38 H 0.6837 0.6458 0.4686 0.053 Uiso 0.6 1 calc R U P C 1


_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 O1 2.163(5) . ?
Ir1 O2 2.147(5) . ?
Ir1 N1 2.038(6) . ?
Ir1 N3 2.052(6) . ?
Ir1 C1 1.996(8) . ?
Ir1 C25 1.998(7) . ?
Cl1 C01H 1.778(9) . ?
Cl C01H 1.732(8) . ?
O1 C50 1.284(8) . ?
O2 C52 1.287(8) . ?
N1 C24 1.393(9) . ?
N1 C11 1.326(9) . ?
N2 C19 1.397(9) . ?
N2 C11 1.384(8) . ?
N2 C12 1.459(8) . ?
N3 C48 1.377(9) . ?
N3 C35 1.344(8) . ?
N4 C43 1.394(10) . ?
N4 C36 1.472(8) . ?
N4 C35 1.375(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(9) . ?
C9 C8 1.392(9) . ?
C2 H2 0.9500 . ?
C2 C1 1.416(10) . ?
C2 C3 1.385(9) . ?
C1 C10 1.430(9) . ?
C3 C8 1.411(9) . ?
C3 C4 1.539(10) . ?
C25 C26 1.402(10) . ?
C25 C34 1.431(9) . ?
C24 C19 1.396(10) . ?
C24 C23 1.394(10) . ?
C19 C20 1.398(10) . ?
C10 C11 1.456(10) . ?
C8 H8 0.9500 . ?
C13 C14 1.392(10) . ?
C13 C12 1.516(10) . ?
C13 C18 1.395(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(10) . ?
C47 C46 1.376(10) . ?
C23 H23 0.9500 . ?
C23 C22 1.378(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C48 C43 1.413(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(11) . ?
C4 C6 1.530(11) . ?
C4 C7 1.550(11) . ?
C4 C5 1.515(10) . ?
C43 C44 1.395(11) . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C61 1.518(16) . ?
C36 C37 1.481(10) . ?
C52 C53 1.501(11) . ?
C52 C51 1.404(10) . ?
C50 C51 1.394(10) . ?
C50 C49 1.511(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.371(12) . ?
C17 C16 1.367(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.403(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C51 H51 0.9500 . ?
C61 C62 1.38(3) . ?
C61 C63 1.41(3) . ?
C18 H18 0.9500 . ?
C34 C35 1.444(10) . ?
C34 C33 1.391(10) . ?
C46 H46 0.9500 . ?
C46 C45 1.403(11) . ?
C22 H22 0.9500 . ?
C22 C21 1.398(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.388(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(12) . ?
C27 C32 1.401(10) . ?
C27 C28 1.514(11) . ?
C32 H32 0.9500 . ?
C21 H21 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.386(13) . ?
C01H H01A 0.9900 . ?
C01H H01B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C62 H62 0.9500 . ?
C62 C55 1.39(3) . ?
C16 H16 0.9500 . ?
C28 C58 1.545(15) . ?
C28 C0 1.554(14) . ?
C28 C30 1.526(14) . ?
C28 C31 1.532(15) . ?
C28 C60 1.530(14) . ?
C28 C29 1.533(14) . ?
C45 H45 0.9500 . ?
C63 H63 0.9500 . ?
C63 C57 1.40(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C56 1.30(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.34(3) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Cl3 C54 1.720(16) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 Cl4 1.714(15) . ?
C59 Cl2 1.719(15) . ?
Cl5 C54 1.730(16) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C37 C42 1.3900 . ?
C37 C38 1.3900 . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?

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
O2 Ir1 O1 88.78(18) . . ?
N1 Ir1 O1 86.1(2) . . ?
N1 Ir1 O2 99.2(2) . . ?
N1 Ir1 N3 171.8(2) . . ?
N3 Ir1 O1 99.7(2) . . ?
N3 Ir1 O2 86.8(2) . . ?
C1 Ir1 O1 89.7(2) . . ?
C1 Ir1 O2 177.9(2) . . ?
C1 Ir1 N1 79.3(3) . . ?
C1 Ir1 N3 94.8(3) . . ?
C1 Ir1 C25 94.2(3) . . ?
C25 Ir1 O1 176.1(3) . . ?
C25 Ir1 O2 87.4(2) . . ?
C25 Ir1 N1 94.9(3) . . ?
C25 Ir1 N3 79.6(3) . . ?
C50 O1 Ir1 124.1(5) . . ?
C52 O2 Ir1 125.3(5) . . ?
C24 N1 Ir1 135.3(5) . . ?
C11 N1 Ir1 115.4(5) . . ?
C11 N1 C24 108.5(6) . . ?
C19 N2 C12 124.0(6) . . ?
C11 N2 C19 106.4(6) . . ?
C11 N2 C12 129.6(6) . . ?
C48 N3 Ir1 135.0(5) . . ?
C35 N3 Ir1 114.8(5) . . ?
C35 N3 C48 109.2(6) . . ?
C43 N4 C36 124.6(6) . . ?
C35 N4 C43 107.3(6) . . ?
C35 N4 C36 127.9(7) . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.3(6) . . ?
C8 C9 H9 119.9 . . ?
C1 C2 H2 117.9 . . ?
C3 C2 H2 117.9 . . ?
C3 C2 C1 124.3(6) . . ?
C2 C1 Ir1 127.8(5) . . ?
C2 C1 C10 115.4(7) . . ?
C10 C1 Ir1 116.7(5) . . ?
C2 C3 C8 117.5(6) . . ?
C2 C3 C4 122.6(6) . . ?
C8 C3 C4 119.9(6) . . ?
C26 C25 Ir1 127.2(5) . . ?
C26 C25 C34 116.4(6) . . ?
C34 C25 Ir1 116.4(6) . . ?
N1 C24 C19 107.2(7) . . ?
N1 C24 C23 131.0(7) . . ?
C23 C24 C19 121.7(7) . . ?
N2 C19 C20 131.1(7) . . ?
C24 C19 N2 107.4(6) . . ?
C24 C19 C20 121.5(8) . . ?
C9 C10 C1 121.5(6) . . ?
C9 C10 C11 128.2(6) . . ?
C1 C10 C11 110.2(6) . . ?
C9 C8 C3 120.9(7) . . ?
C9 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
N1 C11 N2 110.5(6) . . ?
N1 C11 C10 117.8(6) . . ?
N2 C11 C10 131.1(7) . . ?
C14 C13 C12 122.6(6) . . ?
C14 C13 C18 119.0(7) . . ?
C18 C13 C12 118.3(7) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(8) . . ?
C15 C14 H14 119.7 . . ?
C48 C47 H47 121.0 . . ?
C46 C47 H47 121.0 . . ?
C46 C47 C48 117.9(7) . . ?
C24 C23 H23 121.7 . . ?
C22 C23 C24 116.6(7) . . ?
C22 C23 H23 121.7 . . ?
N2 C12 C13 113.5(6) . . ?
N2 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N3 C48 C47 132.1(6) . . ?
N3 C48 C43 106.8(7) . . ?
C47 C48 C43 121.0(7) . . ?
C19 C20 H20 121.7 . . ?
C21 C20 C19 116.5(7) . . ?
C21 C20 H20 121.7 . . ?
C3 C4 C7 108.9(6) . . ?
C6 C4 C3 110.5(6) . . ?
C6 C4 C7 107.5(7) . . ?
C5 C4 C3 113.5(7) . . ?
C5 C4 C6 108.5(7) . . ?
C5 C4 C7 107.8(7) . . ?
N4 C43 C48 107.1(7) . . ?
N4 C43 C44 131.7(7) . . ?
C44 C43 C48 121.2(8) . . ?
N4 C36 H36C 108.9 . . ?
N4 C36 H36D 108.9 . . ?
N4 C36 H36A 108.4 . . ?
N4 C36 H36B 108.4 . . ?
N4 C36 C61 113.5(12) . . ?
N4 C36 C37 115.7(8) . . ?
H36C C36 H36D 107.7 . . ?
H36A C36 H36B 107.4 . . ?
C61 C36 H36C 108.9 . . ?
C61 C36 H36D 108.9 . . ?
C37 C36 H36A 108.4 . . ?
C37 C36 H36B 108.4 . . ?
O2 C52 C53 114.9(7) . . ?
O2 C52 C51 125.0(7) . . ?
C51 C52 C53 120.1(7) . . ?
O1 C50 C51 125.8(7) . . ?
O1 C50 C49 115.7(7) . . ?
C51 C50 C49 118.5(6) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(9) . . ?
C25 C26 H26 118.2 . . ?
C25 C26 C27 123.6(7) . . ?
C27 C26 H26 118.2 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C51 H51 114.8 . . ?
C50 C51 C52 130.3(7) . . ?
C50 C51 H51 114.8 . . ?
C62 C61 C36 127(2) . . ?
C62 C61 C63 110.0(17) . . ?
C63 C61 C36 123(2) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 C13 119.6(9) . . ?
C17 C18 H18 120.2 . . ?
C25 C34 C35 111.6(6) . . ?
C33 C34 C25 120.7(7) . . ?
C33 C34 C35 127.8(7) . . ?
N3 C35 N4 109.5(7) . . ?
N3 C35 C34 117.4(6) . . ?
N4 C35 C34 133.0(7) . . ?
C47 C46 H46 119.5 . . ?
C47 C46 C45 121.1(8) . . ?
C45 C46 H46 119.5 . . ?
C23 C22 H22 118.8 . . ?
C23 C22 C21 122.3(8) . . ?
C21 C22 H22 118.8 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.7(7) . . ?
C32 C33 H33 119.7 . . ?
C43 C44 H44 121.7 . . ?
C45 C44 C43 116.7(7) . . ?
C45 C44 H44 121.7 . . ?
C26 C27 C28 120.3(7) . . ?
C32 C27 C26 117.5(7) . . ?
C32 C27 C28 122.1(7) . . ?
C33 C32 C27 121.0(7) . . ?
C33 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C20 C21 C22 121.3(8) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(9) . . ?
C16 C15 H15 120.3 . . ?
Cl1 C01H H01A 109.3 . . ?
Cl1 C01H H01B 109.3 . . ?
Cl C01H Cl1 111.6(5) . . ?
Cl C01H H01A 109.3 . . ?
Cl C01H H01B 109.3 . . ?
H01A C01H H01B 108.0 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C61 C62 H62 117.9 . . ?
C61 C62 C55 124(2) . . ?
C55 C62 H62 117.9 . . ?
C17 C16 C15 119.8(9) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C27 C28 C58 110.8(12) . . ?
C27 C28 C0 109.3(11) . . ?
C27 C28 C30 112.2(12) . . ?
C27 C28 C31 107.7(11) . . ?
C27 C28 C60 116.6(12) . . ?
C27 C28 C29 114.2(12) . . ?
C58 C28 C0 100.5(15) . . ?
C30 C28 C31 112.9(15) . . ?
C30 C28 C29 103.2(15) . . ?
C31 C28 C29 106.7(15) . . ?
C60 C28 C58 109.6(15) . . ?
C60 C28 C0 109.0(15) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 C46 122.1(8) . . ?
C44 C45 H45 119.0 . . ?
C61 C63 H63 117.1 . . ?
C57 C63 C61 125.9(19) . . ?
C57 C63 H63 117.1 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C62 C55 H55 119.4 . . ?
C56 C55 C62 121(2) . . ?
C56 C55 H55 119.4 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120(2) . . ?
C57 C56 H56 119.8 . . ?
C63 C57 H57 121.2 . . ?
C56 C57 C63 118(2) . . ?
C56 C57 H57 121.2 . . ?
C28 C58 H58A 109.5 . . ?
C28 C58 H58B 109.5 . . ?
C28 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C28 C0 H0A 109.5 . . ?
C28 C0 H0B 109.5 . . ?
C28 C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H59A C59 H59B 107.8 . . ?
Cl4 C59 H59A 109.0 . . ?
Cl4 C59 H59B 109.0 . . ?
Cl4 C59 Cl2 112.8(14) . . ?
Cl2 C59 H59A 109.0 . . ?
Cl2 C59 H59B 109.0 . . ?
Cl3 C54 Cl5 116.3(18) . . ?
Cl3 C54 H54A 108.2 . . ?
Cl3 C54 H54B 108.2 . . ?
Cl5 C54 H54A 108.2 . . ?
Cl5 C54 H54B 108.2 . . ?
H54A C54 H54B 107.4 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C60 H60A 109.5 . . ?
C28 C60 H60B 109.5 . . ?
C28 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C42 C37 C36 115.2(9) . . ?
C42 C37 C38 120.0 . . ?
C38 C37 C36 124.8(9) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?

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
Ir1 O1 C50 C51 9.9(9) . . . . ?
Ir1 O1 C50 C49 -170.6(4) . . . . ?
Ir1 O2 C52 C53 -179.0(5) . . . . ?
Ir1 O2 C52 C51 2.1(10) . . . . ?
Ir1 N1 C24 C19 -169.3(5) . . . . ?
Ir1 N1 C24 C23 6.5(12) . . . . ?
Ir1 N1 C11 N2 173.3(4) . . . . ?
Ir1 N1 C11 C10 1.3(8) . . . . ?
Ir1 N3 C48 C47 8.2(12) . . . . ?
Ir1 N3 C48 C43 -168.2(5) . . . . ?
Ir1 N3 C35 N4 172.9(4) . . . . ?
Ir1 N3 C35 C34 -2.7(8) . . . . ?
Ir1 C1 C10 C9 174.8(5) . . . . ?
Ir1 C1 C10 C11 -8.0(7) . . . . ?
Ir1 C25 C26 C27 -175.9(6) . . . . ?
Ir1 C25 C34 C35 -5.1(8) . . . . ?
Ir1 C25 C34 C33 176.1(6) . . . . ?
O1 C50 C51 C52 -4.3(13) . . . . ?
O2 C52 C51 C50 -2.6(13) . . . . ?
N1 C24 C19 N2 -1.1(7) . . . . ?
N1 C24 C19 C20 176.7(6) . . . . ?
N1 C24 C23 C22 -176.0(7) . . . . ?
N2 C19 C20 C21 177.7(7) . . . . ?
N3 C48 C43 N4 -1.9(8) . . . . ?
N3 C48 C43 C44 176.5(7) . . . . ?
N4 C43 C44 C45 178.1(8) . . . . ?
N4 C36 C61 C62 178(2) . . . . ?
N4 C36 C61 C63 -8(3) . . . . ?
N4 C36 C37 C42 -174.2(7) . . . . ?
N4 C36 C37 C38 3.2(15) . . . . ?
C9 C10 C11 N1 -178.8(6) . . . . ?
C9 C10 C11 N2 11.3(12) . . . . ?
C2 C1 C10 C9 -4.3(10) . . . . ?
C2 C1 C10 C11 172.9(6) . . . . ?
C2 C3 C8 C9 -3.6(10) . . . . ?
C2 C3 C4 C6 -123.3(8) . . . . ?
C2 C3 C4 C7 118.9(8) . . . . ?
C2 C3 C4 C5 -1.2(11) . . . . ?
C1 C2 C3 C8 1.7(11) . . . . ?
C1 C2 C3 C4 -177.4(7) . . . . ?
C1 C10 C11 N1 4.2(9) . . . . ?
C1 C10 C11 N2 -165.8(7) . . . . ?
C3 C2 C1 Ir1 -176.9(5) . . . . ?
C3 C2 C1 C10 2.1(10) . . . . ?
C25 C26 C27 C32 -1.4(12) . . . . ?
C25 C26 C27 C28 179.3(7) . . . . ?
C25 C34 C35 N3 5.0(9) . . . . ?
C25 C34 C35 N4 -169.2(7) . . . . ?
C25 C34 C33 C32 1.4(11) . . . . ?
C24 N1 C11 N2 1.9(7) . . . . ?
C24 N1 C11 C10 -170.0(6) . . . . ?
C24 C19 C20 C21 0.5(11) . . . . ?
C24 C23 C22 C21 0.2(12) . . . . ?
C19 N2 C11 N1 -2.6(7) . . . . ?
C19 N2 C11 C10 167.9(7) . . . . ?
C19 N2 C12 C13 -87.5(8) . . . . ?
C19 C24 C23 C22 -0.7(11) . . . . ?
C19 C20 C21 C22 -1.0(11) . . . . ?
C10 C9 C8 C3 1.5(10) . . . . ?
C8 C9 C10 C1 2.7(10) . . . . ?
C8 C9 C10 C11 -174.0(7) . . . . ?
C8 C3 C4 C6 57.6(9) . . . . ?
C8 C3 C4 C7 -60.2(9) . . . . ?
C8 C3 C4 C5 179.7(7) . . . . ?
C11 N1 C24 C19 -0.5(7) . . . . ?
C11 N1 C24 C23 175.4(7) . . . . ?
C11 N2 C19 C24 2.2(7) . . . . ?
C11 N2 C19 C20 -175.3(7) . . . . ?
C11 N2 C12 C13 95.0(8) . . . . ?
C13 C14 C15 C16 0.7(14) . . . . ?
C14 C13 C12 N2 -30.2(11) . . . . ?
C14 C13 C18 C17 -1.2(13) . . . . ?
C14 C15 C16 C17 -1.6(15) . . . . ?
C47 C48 C43 N4 -178.7(7) . . . . ?
C47 C48 C43 C44 -0.3(11) . . . . ?
C47 C46 C45 C44 -2.6(13) . . . . ?
C23 C24 C19 N2 -177.4(6) . . . . ?
C23 C24 C19 C20 0.4(11) . . . . ?
C23 C22 C21 C20 0.7(13) . . . . ?
C12 N2 C19 C24 -175.7(6) . . . . ?
C12 N2 C19 C20 6.8(11) . . . . ?
C12 N2 C11 N1 175.2(6) . . . . ?
C12 N2 C11 C10 -14.3(12) . . . . ?
C12 C13 C14 C15 -175.9(8) . . . . ?
C12 C13 C18 C17 175.5(8) . . . . ?
C48 N3 C35 N4 2.2(8) . . . . ?
C48 N3 C35 C34 -173.3(6) . . . . ?
C48 C47 C46 C45 2.4(12) . . . . ?
C48 C43 C44 C45 0.2(11) . . . . ?
C4 C3 C8 C9 175.6(6) . . . . ?
C43 N4 C36 C61 -107.9(15) . . . . ?
C43 N4 C36 C37 -101.9(11) . . . . ?
C43 N4 C35 N3 -3.4(8) . . . . ?
C43 N4 C35 C34 171.2(7) . . . . ?
C43 C44 C45 C46 1.2(13) . . . . ?
C36 N4 C43 C48 -172.6(6) . . . . ?
C36 N4 C43 C44 9.3(12) . . . . ?
C36 N4 C35 N3 172.2(6) . . . . ?
C36 N4 C35 C34 -13.2(12) . . . . ?
C36 C61 C62 C55 179(3) . . . . ?
C36 C61 C63 C57 179(2) . . . . ?
C36 C37 C42 C41 177.6(13) . . . . ?
C36 C37 C38 C39 -177.3(14) . . . . ?
C26 C25 C34 C35 176.4(6) . . . . ?
C26 C25 C34 C33 -2.3(10) . . . . ?
C26 C27 C32 C33 0.3(11) . . . . ?
C26 C27 C28 C58 49.9(14) . . . . ?
C26 C27 C28 C0 -59.9(14) . . . . ?
C26 C27 C28 C30 138.1(13) . . . . ?
C26 C27 C28 C31 -97.1(12) . . . . ?
C26 C27 C28 C60 176.1(14) . . . . ?
C26 C27 C28 C29 21.2(16) . . . . ?
C53 C52 C51 C50 178.6(7) . . . . ?
C61 C62 C55 C56 3(4) . . . . ?
C61 C63 C57 C56 1(4) . . . . ?
C18 C13 C14 C15 0.7(13) . . . . ?
C18 C13 C12 N2 153.1(7) . . . . ?
C18 C17 C16 C15 1.1(15) . . . . ?
C34 C25 C26 C27 2.4(11) . . . . ?
C34 C33 C32 C27 -0.3(12) . . . . ?
C35 N3 C48 C47 176.2(8) . . . . ?
C35 N3 C48 C43 -0.2(8) . . . . ?
C35 N4 C43 C48 3.2(8) . . . . ?
C35 N4 C43 C44 -174.9(8) . . . . ?
C35 N4 C36 C61 77.2(16) . . . . ?
C35 N4 C36 C37 83.2(12) . . . . ?
C35 C34 C33 C32 -177.1(7) . . . . ?
C46 C47 C48 N3 -176.9(8) . . . . ?
C46 C47 C48 C43 -1.0(11) . . . . ?
C49 C50 C51 C52 176.1(7) . . . . ?
C33 C34 C35 N3 -176.4(7) . . . . ?
C33 C34 C35 N4 9.4(13) . . . . ?
C32 C27 C28 C58 -129.3(12) . . . . ?
C32 C27 C28 C0 120.9(13) . . . . ?
C32 C27 C28 C30 -41.2(15) . . . . ?
C32 C27 C28 C31 83.6(13) . . . . ?
C32 C27 C28 C60 -3.2(17) . . . . ?
C32 C27 C28 C29 -158.1(13) . . . . ?
C62 C61 C63 C57 -6(3) . . . . ?
C62 C55 C56 C57 -9(4) . . . . ?
C16 C17 C18 C13 0.4(14) . . . . ?
C28 C27 C32 C33 179.6(8) . . . . ?
C63 C61 C62 C55 4(3) . . . . ?
C55 C56 C57 C63 7(3) . . . . ?
C37 C42 C41 C40 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_mo_st327_new_0m
_database_code_depnum_ccdc_archive 'CCDC 2393811'
loop_
_audit_author_name
_audit_author_address
'Bezzubov S.I.'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2025-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C64 H42 Ir N6, C F3 O3 S, 4(C2 H6 O), 0.5[C2H5OH]'
_chemical_formula_sum            'C74 H69 F3 Ir N6 O7.50 S'
_chemical_formula_weight         1443.61
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8765(4)
_cell_length_b                   16.2996(5)
_cell_length_c                   17.5981(5)
_cell_angle_alpha                67.5950(10)
_cell_angle_beta                 83.5250(10)
_cell_angle_gamma                69.1370(10)
_cell_volume                     3189.69(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    2.197
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0960 before and 0.0449 after correction.
The Ratio of minimum to maximum transmission is 0.8686.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1470
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60180
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.543
_diffrn_reflns_theta_min         1.906
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15756
_reflns_number_total             17880
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.337
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         17880
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+4.2262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1A-C02I
 1.54 with sigma of 0.005
 C1A-O
 2.54 with sigma of 0.01
 C3B-C2B \\sim C3A-C2A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C02I) = Uanis(C1A)
Uanis(C2A) = Uanis(C2B) = Uanis(C3A) = Uanis(C3B)
4. Others
 Fixed Sof: O01A(0.5) H01A(0.5) O01B(0.5) H01B(0.5) C2A(0.5) H2AA(0.5)
 H2AB(0.5) H2AC(0.5) C2B(0.5) H2BA(0.5) H2BB(0.5) H2BC(0.5) C3A(0.5) H3AA(0.5)
 H3AB(0.5) C3B(0.5) H3BA(0.5) H3BB(0.5)
5.a Riding coordinates:
 O01A(H01A)
5.b Secondary CH2 refined with riding coordinates:
 C02I(H02A,H02B), C02B(H02C,H02D), C3A(H3AA,H3AB), C3B(H3BA,H3BB), C029(H02K,
 H02L)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24),
  C25(H25), C29(H29), C30(H30), C31(H31), C32(H32), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40), C43(H43), C44(H44), C45(H45), C46(H46), C49(H49),
  C50(H50), C51(H51), C52(H52), C55(H55), C56(H56), C57(H57), C58(H58),
 C61(H61), C62(H62), C63(H63), C64(H64)
5.d Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C02F(H02E,H02F,H02G), C2A(H2AA,H2AB,H2AC), C2B(H2BA,H2BB,
 H2BC), C02D(H02H,H02I,H02J)
5.e Idealised tetrahedral OH refined as rotating group:
 O(H), O00U(H00U), O01B(H01B), O007(H007)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.63502(2) 0.25726(2) 0.37989(2) 0.01523(3) Uani 1 1 d . . . . .
N1 N 0.48521(18) 0.25500(16) 0.43695(14) 0.0168(4) Uani 1 1 d . . . . .
N2 N 0.41766(19) 0.18789(16) 0.55742(15) 0.0180(5) Uani 1 1 d . . . . .
N3 N 0.78436(19) 0.24639(16) 0.31976(14) 0.0170(4) Uani 1 1 d . . . . .
N4 N 0.8664(2) 0.26901(17) 0.19917(15) 0.0190(5) Uani 1 1 d . . . . .
N5 N 0.65379(19) 0.29736(17) 0.48013(15) 0.0181(5) Uani 1 1 d . . . . .
N6 N 0.60897(19) 0.40650(16) 0.32266(15) 0.0192(5) Uani 1 1 d . . . . .
C1 C 0.6747(2) 0.11841(19) 0.44717(17) 0.0177(5) Uani 1 1 d . . . . .
C2 C 0.7747(2) 0.0465(2) 0.44732(18) 0.0215(6) Uani 1 1 d . . . . .
H2 H 0.8298 0.0607 0.4089 0.026 Uiso 1 1 calc R U . . .
C3 C 0.7947(3) -0.0454(2) 0.50286(19) 0.0250(6) Uani 1 1 d . . . . .
H3 H 0.8645 -0.0925 0.5034 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7140(3) -0.0693(2) 0.5578(2) 0.0270(7) Uani 1 1 d . . . . .
H4 H 0.7279 -0.1329 0.5940 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6135(3) -0.0003(2) 0.55969(19) 0.0228(6) Uani 1 1 d . . . . .
H5 H 0.5578 -0.0159 0.5967 0.027 Uiso 1 1 calc R U . . .
C6 C 0.5959(2) 0.09275(19) 0.50604(18) 0.0190(5) Uani 1 1 d . . . . .
C7 C 0.4985(2) 0.17438(19) 0.50178(18) 0.0185(5) Uani 1 1 d . . . . .
C8 C 0.4118(2) 0.1214(2) 0.63872(18) 0.0215(6) Uani 1 1 d . . . . .
C9 C 0.3468(3) 0.0661(2) 0.6510(2) 0.0278(7) Uani 1 1 d . . . . .
H9 H 0.3099 0.0684 0.6060 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3364(3) 0.0070(2) 0.7307(2) 0.0383(9) Uani 1 1 d . . . . .
H10 H 0.2923 -0.0317 0.7406 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3899(3) 0.0044(2) 0.7955(2) 0.0404(9) Uani 1 1 d . . . . .
H11 H 0.3812 -0.0352 0.8499 0.048 Uiso 1 1 calc R U . . .
C12 C 0.4565(3) 0.0595(3) 0.7818(2) 0.0367(8) Uani 1 1 d . . . . .
H12 H 0.4937 0.0570 0.8268 0.044 Uiso 1 1 calc R U . . .
C13 C 0.4685(3) 0.1179(2) 0.7028(2) 0.0284(7) Uani 1 1 d . . . . .
H13 H 0.5148 0.1549 0.6927 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3480(2) 0.28188(19) 0.52520(18) 0.0179(5) Uani 1 1 d . . . . .
C15 C 0.2566(2) 0.3358(2) 0.56096(18) 0.0187(5) Uani 1 1 d . . . . .
C16 C 0.2220(2) 0.3019(2) 0.64245(19) 0.0224(6) Uani 1 1 d . . . . .
H16 H 0.2551 0.2374 0.6763 0.027 Uiso 1 1 calc R U . . .
C17 C 0.1401(3) 0.3619(2) 0.6734(2) 0.0258(6) Uani 1 1 d . . . . .
H17 H 0.1168 0.3383 0.7282 0.031 Uiso 1 1 calc R U . . .
C18 C 0.0915(3) 0.4565(2) 0.6249(2) 0.0277(7) Uani 1 1 d . . . . .
H18 H 0.0376 0.4980 0.6473 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1210(2) 0.4901(2) 0.5448(2) 0.0260(6) Uani 1 1 d . . . . .
H19 H 0.0856 0.5547 0.5121 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2027(2) 0.4316(2) 0.50936(19) 0.0207(6) Uani 1 1 d . . . . .
C21 C 0.2325(2) 0.46786(19) 0.42376(18) 0.0193(5) Uani 1 1 d . . . . .
C22 C 0.1676(2) 0.5565(2) 0.3674(2) 0.0252(6) Uani 1 1 d . . . . .
H22 H 0.1032 0.5942 0.3861 0.030 Uiso 1 1 calc R U . . .
C23 C 0.1953(3) 0.5894(2) 0.2861(2) 0.0265(6) Uani 1 1 d . . . . .
H23 H 0.1505 0.6494 0.2497 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2893(2) 0.5347(2) 0.25679(19) 0.0229(6) Uani 1 1 d . . . . .
H24 H 0.3086 0.5577 0.2008 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3537(2) 0.4476(2) 0.30961(18) 0.0202(6) Uani 1 1 d . . . . .
H25 H 0.4162 0.4099 0.2894 0.024 Uiso 1 1 calc R U . . .
C26 C 0.3278(2) 0.41374(19) 0.39297(18) 0.0182(5) Uani 1 1 d . . . . .
C27 C 0.3885(2) 0.32138(19) 0.44954(17) 0.0167(5) Uani 1 1 d . . . . .
C28 C 0.5998(2) 0.23857(19) 0.28033(18) 0.0190(5) Uani 1 1 d . . . . .
C29 C 0.5011(2) 0.2294(2) 0.26399(19) 0.0222(6) Uani 1 1 d . . . . .
H29 H 0.4463 0.2252 0.3049 0.027 Uiso 1 1 calc R U . . .
C30 C 0.4821(3) 0.2265(2) 0.1888(2) 0.0252(6) Uani 1 1 d . . . . .
H30 H 0.4142 0.2212 0.1789 0.030 Uiso 1 1 calc R U . . .
C31 C 0.5608(3) 0.2311(2) 0.12833(19) 0.0239(6) Uani 1 1 d . . . . .
H31 H 0.5465 0.2298 0.0771 0.029 Uiso 1 1 calc R U . . .
C32 C 0.6609(2) 0.2378(2) 0.14294(18) 0.0222(6) Uani 1 1 d . . . . .
H32 H 0.7160 0.2396 0.1022 0.027 Uiso 1 1 calc R U . . .
C33 C 0.6797(2) 0.24168(19) 0.21803(17) 0.0182(5) Uani 1 1 d . . . . .
C34 C 0.7778(2) 0.25083(19) 0.24298(17) 0.0187(5) Uani 1 1 d . . . . .
C35 C 0.8845(2) 0.2787(2) 0.11405(18) 0.0212(6) Uani 1 1 d . . . . .
C36 C 0.8375(3) 0.3658(2) 0.0536(2) 0.0281(7) Uani 1 1 d . . . . .
H36 H 0.7954 0.4191 0.0674 0.034 Uiso 1 1 calc R U . . .
C37 C 0.8531(3) 0.3741(3) -0.0280(2) 0.0409(9) Uani 1 1 d . . . . .
H37 H 0.8213 0.4334 -0.0709 0.049 Uiso 1 1 calc R U . . .
C38 C 0.9151(4) 0.2957(3) -0.0467(2) 0.0448(10) Uani 1 1 d . . . . .
H38 H 0.9256 0.3014 -0.1026 0.054 Uiso 1 1 calc R U . . .
C39 C 0.9615(3) 0.2094(3) 0.0147(2) 0.0395(9) Uani 1 1 d . . . . .
H39 H 1.0039 0.1561 0.0011 0.047 Uiso 1 1 calc R U . . .
C40 C 0.9467(3) 0.2001(2) 0.0963(2) 0.0264(6) Uani 1 1 d . . . . .
H40 H 0.9787 0.1409 0.1391 0.032 Uiso 1 1 calc R U . . .
C41 C 0.9338(2) 0.2764(2) 0.25116(18) 0.0194(5) Uani 1 1 d . . . . .
C42 C 1.0316(2) 0.30323(19) 0.23423(18) 0.0197(5) Uani 1 1 d . . . . .
C43 C 1.0834(2) 0.3222(2) 0.15770(19) 0.0237(6) Uani 1 1 d . . . . .
H43 H 1.0574 0.3121 0.1147 0.028 Uiso 1 1 calc R U . . .
C44 C 1.1714(3) 0.3552(2) 0.1440(2) 0.0261(6) Uani 1 1 d . . . . .
H44 H 1.2056 0.3678 0.0921 0.031 Uiso 1 1 calc R U . . .
C45 C 1.2096(2) 0.3699(2) 0.2071(2) 0.0258(6) Uani 1 1 d . . . . .
H45 H 1.2692 0.3938 0.1976 0.031 Uiso 1 1 calc R U . . .
C46 C 1.1620(2) 0.3500(2) 0.2828(2) 0.0234(6) Uani 1 1 d . . . . .
H46 H 1.1896 0.3602 0.3251 0.028 Uiso 1 1 calc R U . . .
C47 C 1.0731(2) 0.31493(19) 0.29942(18) 0.0193(5) Uani 1 1 d . . . . .
C48 C 1.0266(2) 0.28916(19) 0.38156(18) 0.0181(5) Uani 1 1 d . . . . .
C49 C 1.0739(2) 0.2899(2) 0.44951(19) 0.0215(6) Uani 1 1 d . . . . .
H49 H 1.1340 0.3131 0.4414 0.026 Uiso 1 1 calc R U . . .
C50 C 1.0349(2) 0.2578(2) 0.52751(19) 0.0223(6) Uani 1 1 d . . . . .
H50 H 1.0661 0.2619 0.5718 0.027 Uiso 1 1 calc R U . . .
C51 C 0.9502(2) 0.2193(2) 0.54249(19) 0.0227(6) Uani 1 1 d . . . . .
H51 H 0.9259 0.1947 0.5968 0.027 Uiso 1 1 calc R U . . .
C52 C 0.9024(2) 0.2176(2) 0.47716(18) 0.0200(6) Uani 1 1 d . . . . .
H52 H 0.8464 0.1897 0.4870 0.024 Uiso 1 1 calc R U . . .
C53 C 0.9350(2) 0.25640(19) 0.39618(17) 0.0177(5) Uani 1 1 d . . . . .
C54 C 0.8834(2) 0.26036(19) 0.32595(18) 0.0179(5) Uani 1 1 d . . . . .
C55 C 0.6654(2) 0.2412(2) 0.55980(19) 0.0229(6) Uani 1 1 d . . . . .
H55 H 0.6789 0.1759 0.5736 0.027 Uiso 1 1 calc R U . . .
C56 C 0.6586(3) 0.2736(2) 0.6228(2) 0.0277(7) Uani 1 1 d . . . . .
H56 H 0.6665 0.2317 0.6786 0.033 Uiso 1 1 calc R U . . .
C57 C 0.6402(3) 0.3684(3) 0.6028(2) 0.0300(7) Uani 1 1 d . . . . .
H57 H 0.6351 0.3929 0.6447 0.036 Uiso 1 1 calc R U . . .
C58 C 0.6293(3) 0.4269(2) 0.5211(2) 0.0276(7) Uani 1 1 d . . . . .
H58 H 0.6171 0.4922 0.5063 0.033 Uiso 1 1 calc R U . . .
C59 C 0.6362(2) 0.3900(2) 0.46037(19) 0.0212(6) Uani 1 1 d . . . . .
C60 C 0.6224(2) 0.4484(2) 0.37208(19) 0.0214(6) Uani 1 1 d . . . . .
C61 C 0.6228(3) 0.5409(2) 0.3402(2) 0.0288(7) Uani 1 1 d . . . . .
H61 H 0.6353 0.5685 0.3756 0.035 Uiso 1 1 calc R U . . .
C62 C 0.6049(3) 0.5920(2) 0.2570(2) 0.0331(7) Uani 1 1 d . . . . .
H62 H 0.6033 0.6555 0.2344 0.040 Uiso 1 1 calc R U . . .
C63 C 0.5893(3) 0.5490(2) 0.2068(2) 0.0302(7) Uani 1 1 d . . . . .
H63 H 0.5760 0.5828 0.1493 0.036 Uiso 1 1 calc R U . . .
C64 C 0.5933(2) 0.4563(2) 0.24172(19) 0.0228(6) Uani 1 1 d . . . . .
H64 H 0.5846 0.4266 0.2069 0.027 Uiso 1 1 calc R U . . .
S002 S 0.32714(9) 0.81063(7) 0.12855(6) 0.0403(2) Uani 1 1 d . . . . .
F00C F 0.3306(3) 0.95728(19) -0.00059(16) 0.0672(8) Uani 1 1 d . . . . .
F00H F 0.1818(3) 0.98043(19) 0.0680(2) 0.0742(9) Uani 1 1 d . . . . .
F01G F 0.2112(3) 0.8969(2) -0.0075(2) 0.0866(11) Uani 1 1 d . . . . .
O00P O 0.2361(3) 0.7808(2) 0.1682(2) 0.0613(9) Uani 1 1 d . . . . .
O00T O 0.4008(3) 0.7504(2) 0.0885(2) 0.0603(9) Uani 1 1 d . . . . .
O014 O 0.3807(3) 0.8418(3) 0.17409(19) 0.0645(9) Uani 1 1 d . . . . .
C02E C 0.2587(4) 0.9161(3) 0.0433(3) 0.0461(10) Uani 1 1 d . . . . .
O O 0.0615(3) 0.8682(3) 0.2516(2) 0.0737(11) Uani 1 1 d D . . . .
H H 0.1073 0.8642 0.2141 0.111 Uiso 1 1 calc R U . . .
C1A C -0.0784(5) 0.9087(6) 0.1522(4) 0.117(2) Uani 1 1 d D U . . .
H1AA H -0.0188 0.9078 0.1123 0.175 Uiso 1 1 calc R U . . .
H1AB H -0.1179 0.9737 0.1489 0.175 Uiso 1 1 calc R U . . .
H1AC H -0.1305 0.8836 0.1400 0.175 Uiso 1 1 calc R U . . .
C02I C -0.0291(6) 0.8487(6) 0.2376(4) 0.117(2) Uani 1 1 d D . . . .
H02A H -0.0864 0.8603 0.2784 0.140 Uiso 1 1 calc R U . . .
H02B H -0.0059 0.7813 0.2451 0.140 Uiso 1 1 calc R U . . .
O00U O 0.0036(3) 1.0336(2) 0.2887(2) 0.0641(9) Uani 1 1 d . . . . .
H00U H 0.0175 0.9873 0.2743 0.096 Uiso 1 1 calc R U . . .
C02B C 0.0993(4) 1.0258(3) 0.3269(3) 0.0531(11) Uani 1 1 d . . . . .
H02C H 0.1213 0.9663 0.3756 0.064 Uiso 1 1 calc R U . . .
H02D H 0.0814 1.0788 0.3463 0.064 Uiso 1 1 calc R U . . .
C02F C 0.1955(4) 1.0270(4) 0.2697(3) 0.0658(14) Uani 1 1 d . . . . .
H02E H 0.1764 1.0880 0.2238 0.099 Uiso 1 1 calc R U . . .
H02F H 0.2114 0.9763 0.2485 0.099 Uiso 1 1 calc R U . . .
H02G H 0.2612 1.0173 0.2996 0.099 Uiso 1 1 calc R U . . .
O01A O 0.6377(15) 0.7460(16) 0.0796(11) 0.064(4) Uani 0.5 1 d . . P A 1
H01A H 0.5727 0.7545 0.0668 0.096 Uiso 0.5 1 d R U P A 1
O01B O 0.6119(14) 0.7518(16) 0.0529(12) 0.061(5) Uani 0.5 1 d . . P B 2
H01B H 0.5461 0.7526 0.0608 0.091 Uiso 0.5 1 calc R U P B 2
C2A C 0.7223(10) 0.8366(8) -0.0325(8) 0.069(2) Uani 0.5 1 d D . P B 2
H2AA H 0.7182 0.8988 -0.0732 0.103 Uiso 0.5 1 calc R U P B 2
H2AB H 0.7405 0.7911 -0.0599 0.103 Uiso 0.5 1 calc R U P B 2
H2AC H 0.7800 0.8159 0.0092 0.103 Uiso 0.5 1 calc R U P B 2
C2B C 0.6614(10) 0.8568(8) -0.0560(8) 0.069(2) Uani 0.5 1 d D . P A 1
H2BA H 0.7187 0.8066 -0.0702 0.103 Uiso 0.5 1 calc R U P A 1
H2BB H 0.6765 0.9161 -0.0830 0.103 Uiso 0.5 1 calc R U P A 1
H2BC H 0.5883 0.8646 -0.0746 0.103 Uiso 0.5 1 calc R U P A 1
C3A C 0.6623(11) 0.8307(9) 0.0364(8) 0.069(2) Uani 0.5 1 d D . P A 1
H3AA H 0.7364 0.8225 0.0549 0.082 Uiso 0.5 1 calc R U P A 1
H3AB H 0.6068 0.8831 0.0501 0.082 Uiso 0.5 1 calc R U P A 1
C3B C 0.6120(11) 0.8427(9) 0.0081(9) 0.069(2) Uani 0.5 1 d D . P B 2
H3BA H 0.6000 0.8781 0.0450 0.082 Uiso 0.5 1 calc R U P B 2
H3BB H 0.5512 0.8763 -0.0341 0.082 Uiso 0.5 1 calc R U P B 2
O007 O 0.7638(2) 0.58124(19) 0.05295(17) 0.0384(6) Uani 1 1 d . . . . .
H007 H 0.7205 0.6330 0.0547 0.058 Uiso 1 1 calc R U . . .
C02D C 0.8880(4) 0.5535(3) 0.1611(3) 0.0496(10) Uani 1 1 d . . . . .
H02H H 0.9646 0.5458 0.1719 0.074 Uiso 1 1 calc R U . . .
H02I H 0.8717 0.4967 0.1968 0.074 Uiso 1 1 calc R U . . .
H02J H 0.8366 0.6083 0.1724 0.074 Uiso 1 1 calc R U . . .
C029 C 0.8745(3) 0.5681(3) 0.0728(2) 0.0402(8) Uani 1 1 d . . . . .
H02K H 0.8937 0.6242 0.0370 0.048 Uiso 1 1 calc R U . . .
H02L H 0.9267 0.5127 0.0617 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.077(2) . ?
Ir1 N3 2.071(2) . ?
Ir1 N5 2.164(2) . ?
Ir1 N6 2.161(2) . ?
Ir1 C1 2.014(3) . ?
Ir1 C28 2.013(3) . ?
N1 C7 1.341(4) . ?
N1 C27 1.390(3) . ?
N2 C7 1.365(4) . ?
N2 C8 1.442(4) . ?
N2 C14 1.395(3) . ?
N3 C34 1.336(4) . ?
N3 C54 1.396(3) . ?
N4 C34 1.361(4) . ?
N4 C35 1.446(4) . ?
N4 C41 1.394(4) . ?
N5 C55 1.341(4) . ?
N5 C59 1.352(4) . ?
N6 C60 1.350(4) . ?
N6 C64 1.340(4) . ?
C1 C2 1.399(4) . ?
C1 C6 1.418(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(4) . ?
C6 C7 1.451(4) . ?
C8 C9 1.381(4) . ?
C8 C13 1.384(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.439(4) . ?
C14 C27 1.374(4) . ?
C15 C16 1.410(4) . ?
C15 C20 1.426(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.413(4) . ?
C20 C21 1.455(4) . ?
C21 C22 1.416(4) . ?
C21 C26 1.422(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.403(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.404(4) . ?
C26 C27 1.436(4) . ?
C28 C29 1.404(4) . ?
C28 C33 1.416(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.399(4) . ?
C33 C34 1.455(4) . ?
C35 C36 1.377(4) . ?
C35 C40 1.377(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.440(4) . ?
C41 C54 1.374(4) . ?
C42 C43 1.407(4) . ?
C42 C47 1.420(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.392(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.373(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.409(4) . ?
C47 C48 1.464(4) . ?
C48 C49 1.408(4) . ?
C48 C53 1.421(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.396(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.377(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.405(4) . ?
C53 C54 1.438(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.381(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.379(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.394(4) . ?
C59 C60 1.472(4) . ?
C60 C61 1.396(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.379(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.381(4) . ?
C64 H64 0.9500 . ?
S002 O00P 1.436(3) . ?
S002 O00T 1.440(3) . ?
S002 O014 1.436(3) . ?
S002 C02E 1.799(4) . ?
F00C C02E 1.337(5) . ?
F00H C02E 1.333(5) . ?
F01G C02E 1.321(5) . ?
O H 0.8400 . ?
O C02I 1.382(9) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C02I 1.506(4) . ?
C02I H02A 0.9900 . ?
C02I H02B 0.9900 . ?
O00U H00U 0.8400 . ?
O00U C02B 1.414(6) . ?
C02B H02C 0.9900 . ?
C02B H02D 0.9900 . ?
C02B C02F 1.506(7) . ?
C02F H02E 0.9800 . ?
C02F H02F 0.9800 . ?
C02F H02G 0.9800 . ?
O01A H01A 0.8401 . ?
O01A C3A 1.43(3) . ?
O01B H01B 0.8400 . ?
O01B C3B 1.39(3) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2A C3B 1.503(19) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C2B C3A 1.52(2) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
O007 H007 0.8400 . ?
O007 C029 1.427(5) . ?
C02D H02H 0.9800 . ?
C02D H02I 0.9800 . ?
C02D H02J 0.9800 . ?
C02D C029 1.501(5) . ?
C029 H02K 0.9900 . ?
C029 H02L 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
N1 Ir1 N5 81.07(9) . . ?
N1 Ir1 N6 102.79(9) . . ?
N3 Ir1 N1 173.31(9) . . ?
N3 Ir1 N5 104.40(9) . . ?
N3 Ir1 N6 82.49(9) . . ?
N6 Ir1 N5 75.72(9) . . ?
C1 Ir1 N1 79.63(10) . . ?
C1 Ir1 N3 95.83(10) . . ?
C1 Ir1 N5 95.74(10) . . ?
C1 Ir1 N6 170.48(10) . . ?
C28 Ir1 N1 95.75(10) . . ?
C28 Ir1 N3 79.35(10) . . ?
C28 Ir1 N5 171.58(10) . . ?
C28 Ir1 N6 97.54(10) . . ?
C28 Ir1 C1 91.33(11) . . ?
C7 N1 Ir1 111.41(18) . . ?
C7 N1 C27 106.5(2) . . ?
C27 N1 Ir1 136.09(18) . . ?
C7 N2 C8 126.7(2) . . ?
C7 N2 C14 107.4(2) . . ?
C14 N2 C8 125.5(2) . . ?
C34 N3 Ir1 113.16(18) . . ?
C34 N3 C54 106.3(2) . . ?
C54 N3 Ir1 137.89(19) . . ?
C34 N4 C35 125.0(2) . . ?
C34 N4 C41 107.5(2) . . ?
C41 N4 C35 127.5(2) . . ?
C55 N5 Ir1 125.1(2) . . ?
C55 N5 C59 118.4(3) . . ?
C59 N5 Ir1 115.75(19) . . ?
C60 N6 Ir1 116.17(19) . . ?
C64 N6 Ir1 124.7(2) . . ?
C64 N6 C60 118.7(3) . . ?
C2 C1 Ir1 127.2(2) . . ?
C2 C1 C6 116.8(3) . . ?
C6 C1 Ir1 115.71(19) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.7(3) . . ?
C6 C5 H5 120.7 . . ?
C1 C6 C7 111.2(2) . . ?
C5 C6 C1 122.5(3) . . ?
C5 C6 C7 126.3(3) . . ?
N1 C7 N2 110.5(2) . . ?
N1 C7 C6 118.4(2) . . ?
N2 C7 C6 130.8(3) . . ?
C9 C8 N2 119.4(3) . . ?
C9 C8 C13 122.1(3) . . ?
C13 C8 N2 118.5(3) . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.4(3) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 H13 120.6 . . ?
C12 C13 C8 118.8(3) . . ?
C12 C13 H13 120.6 . . ?
N2 C14 C15 130.8(3) . . ?
C27 C14 N2 106.3(2) . . ?
C27 C14 C15 122.8(3) . . ?
C16 C15 C14 124.9(3) . . ?
C16 C15 C20 119.4(3) . . ?
C20 C15 C14 115.6(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 121.9(3) . . ?
C20 C19 H19 119.0 . . ?
C15 C20 C21 121.0(2) . . ?
C19 C20 C15 117.6(3) . . ?
C19 C20 C21 121.4(3) . . ?
C22 C21 C20 122.1(3) . . ?
C22 C21 C26 117.2(3) . . ?
C26 C21 C20 120.7(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C27 116.5(3) . . ?
C25 C26 C21 120.4(3) . . ?
C25 C26 C27 123.0(3) . . ?
N1 C27 C26 128.7(3) . . ?
C14 C27 N1 109.2(2) . . ?
C14 C27 C26 121.7(2) . . ?
C29 C28 Ir1 126.7(2) . . ?
C29 C28 C33 116.9(3) . . ?
C33 C28 Ir1 116.3(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(3) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.5(3) . . ?
C33 C32 H32 120.3 . . ?
C28 C33 C34 111.2(2) . . ?
C32 C33 C28 121.9(3) . . ?
C32 C33 C34 127.0(3) . . ?
N3 C34 N4 110.8(2) . . ?
N3 C34 C33 118.3(2) . . ?
N4 C34 C33 130.7(3) . . ?
C36 C35 N4 118.8(3) . . ?
C40 C35 N4 118.8(3) . . ?
C40 C35 C36 122.4(3) . . ?
C35 C36 H36 120.8 . . ?
C35 C36 C37 118.5(3) . . ?
C37 C36 H36 120.8 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.7(3) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 118.5(3) . . ?
C35 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
N4 C41 C42 130.5(3) . . ?
C54 C41 N4 106.1(2) . . ?
C54 C41 C42 123.2(3) . . ?
C43 C42 C41 124.4(3) . . ?
C43 C42 C47 119.5(3) . . ?
C47 C42 C41 116.0(3) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.1(3) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(3) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.7(3) . . ?
C47 C46 H46 119.2 . . ?
C42 C47 C48 121.0(2) . . ?
C46 C47 C42 117.7(3) . . ?
C46 C47 C48 121.3(3) . . ?
C49 C48 C47 122.2(3) . . ?
C49 C48 C53 117.4(3) . . ?
C53 C48 C47 120.2(3) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.3(3) . . ?
C50 C49 H49 119.3 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.0(3) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 120.6 . . ?
C52 C51 C50 118.9(3) . . ?
C52 C51 H51 120.6 . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.2(3) . . ?
C53 C52 H52 119.4 . . ?
C48 C53 C54 117.2(3) . . ?
C52 C53 C48 119.8(3) . . ?
C52 C53 C54 122.9(3) . . ?
N3 C54 C53 129.7(3) . . ?
C41 C54 N3 109.2(2) . . ?
C41 C54 C53 121.0(3) . . ?
N5 C55 H55 118.4 . . ?
N5 C55 C56 123.2(3) . . ?
C56 C55 H55 118.4 . . ?
C55 C56 H56 120.8 . . ?
C55 C56 C57 118.5(3) . . ?
C57 C56 H56 120.8 . . ?
C56 C57 H57 120.5 . . ?
C58 C57 C56 119.0(3) . . ?
C58 C57 H57 120.5 . . ?
C57 C58 H58 120.1 . . ?
C57 C58 C59 119.8(3) . . ?
C59 C58 H58 120.1 . . ?
N5 C59 C58 121.1(3) . . ?
N5 C59 C60 116.0(3) . . ?
C58 C59 C60 123.0(3) . . ?
N6 C60 C59 115.5(3) . . ?
N6 C60 C61 121.3(3) . . ?
C61 C60 C59 123.2(3) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.5(3) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 120.6 . . ?
C61 C62 C63 118.8(3) . . ?
C63 C62 H62 120.6 . . ?
C62 C63 H63 120.5 . . ?
C64 C63 C62 118.9(3) . . ?
C64 C63 H63 120.5 . . ?
N6 C64 C63 122.7(3) . . ?
N6 C64 H64 118.6 . . ?
C63 C64 H64 118.6 . . ?
O00P S002 O00T 114.1(2) . . ?
O00P S002 O014 115.7(2) . . ?
O00P S002 C02E 102.3(2) . . ?
O00T S002 C02E 102.68(19) . . ?
O014 S002 O00T 115.3(2) . . ?
O014 S002 C02E 104.2(2) . . ?
F00C C02E S002 111.5(3) . . ?
F00H C02E S002 112.0(3) . . ?
F00H C02E F00C 106.5(3) . . ?
F01G C02E S002 110.9(3) . . ?
F01G C02E F00C 106.8(4) . . ?
F01G C02E F00H 108.8(4) . . ?
C02I O H 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C02I C1A H1AA 109.5 . . ?
C02I C1A H1AB 109.5 . . ?
C02I C1A H1AC 109.5 . . ?
O C02I C1A 111.7(7) . . ?
O C02I H02A 109.3 . . ?
O C02I H02B 109.3 . . ?
C1A C02I H02A 109.3 . . ?
C1A C02I H02B 109.3 . . ?
H02A C02I H02B 107.9 . . ?
C02B O00U H00U 109.5 . . ?
O00U C02B H02C 109.2 . . ?
O00U C02B H02D 109.2 . . ?
O00U C02B C02F 112.2(4) . . ?
H02C C02B H02D 107.9 . . ?
C02F C02B H02C 109.2 . . ?
C02F C02B H02D 109.2 . . ?
C02B C02F H02E 109.5 . . ?
C02B C02F H02F 109.5 . . ?
C02B C02F H02G 109.5 . . ?
H02E C02F H02F 109.5 . . ?
H02E C02F H02G 109.5 . . ?
H02F C02F H02G 109.5 . . ?
C3A O01A H01A 109.2 . . ?
C3B O01B H01B 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C3B C2A H2AA 109.5 . . ?
C3B C2A H2AB 109.5 . . ?
C3B C2A H2AC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C3A C2B H2BA 109.5 . . ?
C3A C2B H2BB 109.5 . . ?
C3A C2B H2BC 109.5 . . ?
O01A C3A C2B 112.4(13) . . ?
O01A C3A H3AA 109.1 . . ?
O01A C3A H3AB 109.1 . . ?
C2B C3A H3AA 109.1 . . ?
C2B C3A H3AB 109.1 . . ?
H3AA C3A H3AB 107.9 . . ?
O01B C3B C2A 108.6(13) . . ?
O01B C3B H3BA 110.0 . . ?
O01B C3B H3BB 110.0 . . ?
C2A C3B H3BA 110.0 . . ?
C2A C3B H3BB 110.0 . . ?
H3BA C3B H3BB 108.3 . . ?
C029 O007 H007 109.5 . . ?
H02H C02D H02I 109.5 . . ?
H02H C02D H02J 109.5 . . ?
H02I C02D H02J 109.5 . . ?
C029 C02D H02H 109.5 . . ?
C029 C02D H02I 109.5 . . ?
C029 C02D H02J 109.5 . . ?
O007 C029 C02D 112.1(3) . . ?
O007 C029 H02K 109.2 . . ?
O007 C029 H02L 109.2 . . ?
C02D C029 H02K 109.2 . . ?
C02D C029 H02L 109.2 . . ?
H02K C029 H02L 107.9 . . ?

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
Ir1 N1 C7 N2 154.03(19) . . . . ?
Ir1 N1 C7 C6 -20.8(3) . . . . ?
Ir1 N1 C27 C14 -144.7(2) . . . . ?
Ir1 N1 C27 C26 42.0(4) . . . . ?
Ir1 N3 C34 N4 163.55(18) . . . . ?
Ir1 N3 C34 C33 -13.1(3) . . . . ?
Ir1 N3 C54 C41 -157.0(2) . . . . ?
Ir1 N3 C54 C53 25.5(5) . . . . ?
Ir1 N5 C55 C56 -168.9(2) . . . . ?
Ir1 N5 C59 C58 170.2(2) . . . . ?
Ir1 N5 C59 C60 -8.3(3) . . . . ?
Ir1 N6 C60 C59 -8.9(3) . . . . ?
Ir1 N6 C60 C61 171.2(2) . . . . ?
Ir1 N6 C64 C63 -172.6(2) . . . . ?
Ir1 C1 C2 C3 173.7(2) . . . . ?
Ir1 C1 C6 C5 -177.3(2) . . . . ?
Ir1 C1 C6 C7 2.9(3) . . . . ?
Ir1 C28 C29 C30 173.3(2) . . . . ?
Ir1 C28 C33 C32 -174.5(2) . . . . ?
Ir1 C28 C33 C34 4.5(3) . . . . ?
N2 C8 C9 C10 -175.8(3) . . . . ?
N2 C8 C13 C12 175.1(3) . . . . ?
N2 C14 C15 C16 3.3(5) . . . . ?
N2 C14 C15 C20 -179.7(3) . . . . ?
N2 C14 C27 N1 -3.4(3) . . . . ?
N2 C14 C27 C26 170.4(2) . . . . ?
N4 C35 C36 C37 -178.5(3) . . . . ?
N4 C35 C40 C39 178.5(3) . . . . ?
N4 C41 C42 C43 -4.6(5) . . . . ?
N4 C41 C42 C47 172.4(3) . . . . ?
N4 C41 C54 N3 -1.9(3) . . . . ?
N4 C41 C54 C53 175.8(2) . . . . ?
N5 C55 C56 C57 -0.7(5) . . . . ?
N5 C59 C60 N6 11.4(4) . . . . ?
N5 C59 C60 C61 -168.7(3) . . . . ?
N6 C60 C61 C62 2.5(5) . . . . ?
C1 C2 C3 C4 2.6(5) . . . . ?
C1 C6 C7 N1 12.4(4) . . . . ?
C1 C6 C7 N2 -161.3(3) . . . . ?
C2 C1 C6 C5 -2.9(4) . . . . ?
C2 C1 C6 C7 177.3(3) . . . . ?
C2 C3 C4 C5 -2.4(5) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C4 C5 C6 C1 3.1(5) . . . . ?
C4 C5 C6 C7 -177.2(3) . . . . ?
C5 C6 C7 N1 -167.4(3) . . . . ?
C5 C6 C7 N2 19.0(5) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
C7 N1 C27 C14 4.2(3) . . . . ?
C7 N1 C27 C26 -169.1(3) . . . . ?
C7 N2 C8 C9 -97.2(4) . . . . ?
C7 N2 C8 C13 85.5(4) . . . . ?
C7 N2 C14 C15 -173.5(3) . . . . ?
C7 N2 C14 C27 1.4(3) . . . . ?
C8 N2 C7 N1 -172.0(3) . . . . ?
C8 N2 C7 C6 2.0(5) . . . . ?
C8 N2 C14 C15 -0.1(5) . . . . ?
C8 N2 C14 C27 174.8(3) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C8 C13 C12 -2.2(5) . . . . ?
C9 C10 C11 C12 -1.2(6) . . . . ?
C10 C11 C12 C13 0.5(6) . . . . ?
C11 C12 C13 C8 1.1(5) . . . . ?
C13 C8 C9 C10 1.5(5) . . . . ?
C14 N2 C7 N1 1.3(3) . . . . ?
C14 N2 C7 C6 175.3(3) . . . . ?
C14 N2 C8 C9 90.7(4) . . . . ?
C14 N2 C8 C13 -86.7(4) . . . . ?
C14 C15 C16 C17 173.9(3) . . . . ?
C14 C15 C20 C19 -173.0(3) . . . . ?
C14 C15 C20 C21 5.9(4) . . . . ?
C15 C14 C27 N1 171.9(2) . . . . ?
C15 C14 C27 C26 -14.2(4) . . . . ?
C15 C16 C17 C18 -0.5(5) . . . . ?
C15 C20 C21 C22 168.2(3) . . . . ?
C15 C20 C21 C26 -10.3(4) . . . . ?
C16 C15 C20 C19 4.1(4) . . . . ?
C16 C15 C20 C21 -177.0(3) . . . . ?
C16 C17 C18 C19 2.9(5) . . . . ?
C17 C18 C19 C20 -1.6(5) . . . . ?
C18 C19 C20 C15 -1.9(4) . . . . ?
C18 C19 C20 C21 179.2(3) . . . . ?
C19 C20 C21 C22 -13.0(4) . . . . ?
C19 C20 C21 C26 168.5(3) . . . . ?
C20 C15 C16 C17 -3.0(4) . . . . ?
C20 C21 C22 C23 -178.8(3) . . . . ?
C20 C21 C26 C25 177.5(3) . . . . ?
C20 C21 C26 C27 2.7(4) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
C21 C26 C27 N1 -178.2(3) . . . . ?
C21 C26 C27 C14 9.3(4) . . . . ?
C22 C21 C26 C25 -1.0(4) . . . . ?
C22 C21 C26 C27 -175.9(2) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C26 -1.6(4) . . . . ?
C24 C25 C26 C21 2.0(4) . . . . ?
C24 C25 C26 C27 176.5(3) . . . . ?
C25 C26 C27 N1 7.1(4) . . . . ?
C25 C26 C27 C14 -165.4(3) . . . . ?
C26 C21 C22 C23 -0.2(4) . . . . ?
C27 N1 C7 N2 -3.4(3) . . . . ?
C27 N1 C7 C6 -178.2(2) . . . . ?
C27 C14 C15 C16 -170.8(3) . . . . ?
C27 C14 C15 C20 6.2(4) . . . . ?
C28 C29 C30 C31 0.9(5) . . . . ?
C28 C33 C34 N3 5.9(4) . . . . ?
C28 C33 C34 N4 -169.9(3) . . . . ?
C29 C28 C33 C32 1.2(4) . . . . ?
C29 C28 C33 C34 -179.8(2) . . . . ?
C29 C30 C31 C32 0.7(5) . . . . ?
C30 C31 C32 C33 -1.4(4) . . . . ?
C31 C32 C33 C28 0.3(4) . . . . ?
C31 C32 C33 C34 -178.5(3) . . . . ?
C32 C33 C34 N3 -175.1(3) . . . . ?
C32 C33 C34 N4 9.0(5) . . . . ?
C33 C28 C29 C30 -1.9(4) . . . . ?
C34 N3 C54 C41 2.0(3) . . . . ?
C34 N3 C54 C53 -175.4(3) . . . . ?
C34 N4 C35 C36 86.8(4) . . . . ?
C34 N4 C35 C40 -92.3(4) . . . . ?
C34 N4 C41 C42 -173.6(3) . . . . ?
C34 N4 C41 C54 1.1(3) . . . . ?
C35 N4 C34 N3 -179.7(3) . . . . ?
C35 N4 C34 C33 -3.6(5) . . . . ?
C35 N4 C41 C42 6.3(5) . . . . ?
C35 N4 C41 C54 -179.0(3) . . . . ?
C35 C36 C37 C38 -0.3(5) . . . . ?
C36 C35 C40 C39 -0.5(5) . . . . ?
C36 C37 C38 C39 0.0(6) . . . . ?
C37 C38 C39 C40 0.0(6) . . . . ?
C38 C39 C40 C35 0.3(5) . . . . ?
C40 C35 C36 C37 0.5(5) . . . . ?
C41 N4 C34 N3 0.2(3) . . . . ?
C41 N4 C34 C33 176.3(3) . . . . ?
C41 N4 C35 C36 -93.0(4) . . . . ?
C41 N4 C35 C40 87.9(4) . . . . ?
C41 C42 C43 C44 174.5(3) . . . . ?
C41 C42 C47 C46 -174.0(3) . . . . ?
C41 C42 C47 C48 7.5(4) . . . . ?
C42 C41 C54 N3 173.2(3) . . . . ?
C42 C41 C54 C53 -9.0(4) . . . . ?
C42 C43 C44 C45 0.1(5) . . . . ?
C42 C47 C48 C49 172.7(3) . . . . ?
C42 C47 C48 C53 -3.2(4) . . . . ?
C43 C42 C47 C46 3.2(4) . . . . ?
C43 C42 C47 C48 -175.4(3) . . . . ?
C43 C44 C45 C46 1.3(5) . . . . ?
C44 C45 C46 C47 -0.4(5) . . . . ?
C45 C46 C47 C42 -1.8(4) . . . . ?
C45 C46 C47 C48 176.7(3) . . . . ?
C46 C47 C48 C49 -5.8(4) . . . . ?
C46 C47 C48 C53 178.3(3) . . . . ?
C47 C42 C43 C44 -2.4(4) . . . . ?
C47 C48 C49 C50 -174.4(3) . . . . ?
C47 C48 C53 C52 169.8(2) . . . . ?
C47 C48 C53 C54 -7.0(4) . . . . ?
C48 C49 C50 C51 2.9(4) . . . . ?
C48 C53 C54 N3 -169.7(3) . . . . ?
C48 C53 C54 C41 13.1(4) . . . . ?
C49 C48 C53 C52 -6.4(4) . . . . ?
C49 C48 C53 C54 176.9(2) . . . . ?
C49 C50 C51 C52 -2.8(4) . . . . ?
C50 C51 C52 C53 -2.0(4) . . . . ?
C51 C52 C53 C48 6.7(4) . . . . ?
C51 C52 C53 C54 -176.8(3) . . . . ?
C52 C53 C54 N3 13.6(4) . . . . ?
C52 C53 C54 C41 -163.6(3) . . . . ?
C53 C48 C49 C50 1.7(4) . . . . ?
C54 N3 C34 N4 -1.3(3) . . . . ?
C54 N3 C34 C33 -178.0(2) . . . . ?
C54 C41 C42 C43 -178.5(3) . . . . ?
C54 C41 C42 C47 -1.5(4) . . . . ?
C55 N5 C59 C58 -0.6(4) . . . . ?
C55 N5 C59 C60 -179.1(2) . . . . ?
C55 C56 C57 C58 -0.1(5) . . . . ?
C56 C57 C58 C59 0.4(5) . . . . ?
C57 C58 C59 N5 -0.1(5) . . . . ?
C57 C58 C59 C60 178.3(3) . . . . ?
C58 C59 C60 N6 -167.1(3) . . . . ?
C58 C59 C60 C61 12.9(5) . . . . ?
C59 N5 C55 C56 1.0(4) . . . . ?
C59 C60 C61 C62 -177.4(3) . . . . ?
C60 N6 C64 C63 -0.6(4) . . . . ?
C60 C61 C62 C63 -1.3(5) . . . . ?
C61 C62 C63 C64 -0.7(5) . . . . ?
C62 C63 C64 N6 1.7(5) . . . . ?
C64 N6 C60 C59 178.5(2) . . . . ?
C64 N6 C60 C61 -1.5(4) . . . . ?
O00P S002 C02E F00C 177.8(3) . . . . ?
O00P S002 C02E F00H 58.6(4) . . . . ?
O00P S002 C02E F01G -63.2(4) . . . . ?
O00T S002 C02E F00C -63.7(3) . . . . ?
O00T S002 C02E F00H 177.1(3) . . . . ?
O00T S002 C02E F01G 55.3(4) . . . . ?
O014 S002 C02E F00C 56.9(3) . . . . ?
O014 S002 C02E F00H -62.3(4) . . . . ?
O014 S002 C02E F01G 175.9(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.000 114.8 23.0 '1 C2H5OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, EtOH'
