# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_fullscan_0m
_database_code_depnum_ccdc_archive 'CCDC 2336124'
loop_
_audit_author_name
_audit_author_address
'Loi Do'
;University of Houston
United States of America
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H38 F6 Ir N5 O8 S2'
_chemical_formula_weight         1159.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.1936(4)
_cell_length_b                   12.8662(3)
_cell_length_c                   26.3864(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.506(2)
_cell_angle_gamma                90
_cell_volume                     4417.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9791
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      24.69

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.204
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37025
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.565
_diffrn_reflns_theta_max         25.057
_diffrn_reflns_theta_full        25.057
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7814
_reflns_number_gt                6185
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+17.0073P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7814
_refine_ls_number_parameters     594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0967
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir01 Ir 0.86668(2) 0.97028(2) 0.32452(2) 0.01932(8) Uani 1 1 d . . . . .
F1 F 0.0488(4) 0.5993(5) 0.4361(2) 0.095(2) Uani 1 1 d . . . . .
O1 O 0.5750(3) 0.6301(3) 0.38672(15) 0.0274(10) Uani 1 1 d . . . . .
N1 N 0.9421(4) 0.8750(4) 0.28056(19) 0.0221(11) Uani 1 1 d . . . . .
C1 C 1.0211(5) 0.8118(5) 0.2989(3) 0.0305(15) Uani 1 1 d . . . . .
H1 H 1.046028 0.811166 0.334835 0.037 Uiso 1 1 calc R U . . .
N2 N 0.7945(4) 1.0778(4) 0.36380(18) 0.0224(11) Uani 1 1 d . . . . .
F2 F 0.0231(4) 0.4403(5) 0.4514(2) 0.090(2) Uani 1 1 d . . . . .
C2 C 1.0667(5) 0.7482(5) 0.2675(3) 0.0366(17) Uani 1 1 d . . . . .
H01V H 1.123169 0.705312 0.281276 0.044 Uiso 1 1 calc R U . . .
N3 N 0.9387(4) 0.9099(4) 0.39732(19) 0.0251(11) Uani 1 1 d . . . . .
F3 F 0.1092(3) 0.4851(4) 0.39139(15) 0.0542(12) Uani 1 1 d . . . . .
C3 C 1.0292(5) 0.7476(5) 0.2156(3) 0.0381(17) Uani 1 1 d . . . . .
H01Q H 1.057941 0.702309 0.193286 0.046 Uiso 1 1 calc R U . . .
N4 N 0.7667(4) 0.8472(3) 0.33825(18) 0.0201(11) Uani 1 1 d . . . . .
F4 F 0.2884(4) 0.0296(4) 0.2887(2) 0.0770(9) Uani 1 1 d . . . . .
C4 C 0.9497(5) 0.8133(5) 0.1962(3) 0.0331(16) Uani 1 1 d . . . . .
H01P H 0.924887 0.814914 0.160274 0.040 Uiso 1 1 calc R U . . .
N5 N 0.3318(4) 0.2300(4) 0.43909(18) 0.0228(11) Uani 1 1 d . . . . .
F5 F 0.3239(4) -0.1314(4) 0.28763(19) 0.0770(9) Uani 1 1 d . . . . .
C5 C 0.9056(5) 0.8776(5) 0.2292(2) 0.0261(14) Uani 1 1 d . . . . .
C6 C 0.8211(5) 0.9513(4) 0.2135(2) 0.0236(13) Uani 1 1 d . . . . .
F6 F 0.4374(4) -0.0178(4) 0.2809(2) 0.0770(9) Uani 1 1 d . . . . .
C7 C 0.7733(5) 0.9655(5) 0.1631(2) 0.0289(14) Uani 1 1 d . . . . .
H7 H 0.798912 0.930515 0.136136 0.035 Uiso 1 1 calc R U . . .
C8 C 0.6891(5) 1.0298(5) 0.1518(2) 0.0290(14) Uani 1 1 d . . . . .
H8 H 0.655626 1.038037 0.117319 0.035 Uiso 1 1 calc R U . . .
C9 C 0.6536(5) 1.0826(5) 0.1916(2) 0.0283(14) Uani 1 1 d . . . . .
H9 H 0.594433 1.125530 0.184370 0.034 Uiso 1 1 calc R U . . .
C19 C 1.0431(4) 1.1012(5) 0.2931(2) 0.0244(14) Uani 1 1 d . . . . .
H19 H 1.068487 1.040432 0.279035 0.029 Uiso 1 1 calc R U . . .
C10 C 0.7046(5) 1.0725(5) 0.2416(2) 0.0243(13) Uani 1 1 d . . . . .
H10 H 0.681835 1.112064 0.267931 0.029 Uiso 1 1 calc R U . . .
C11 C 0.7882(4) 1.0062(4) 0.2544(2) 0.0208(13) Uani 1 1 d . . . . .
C14 C 0.7224(5) 1.2286(5) 0.4237(2) 0.0302(15) Uani 1 1 d . . . . .
H14 H 0.699881 1.278688 0.445835 0.036 Uiso 1 1 calc R U . . .
C12 C 0.7096(5) 1.0614(4) 0.3847(2) 0.0251(14) Uani 1 1 d . . . . .
H12 H 0.674599 0.996889 0.378783 0.030 Uiso 1 1 calc R U . . .
C13 C 0.6718(5) 1.1351(5) 0.4145(2) 0.0291(15) Uani 1 1 d . . . . .
H13 H 0.611313 1.121703 0.428579 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8061(5) 1.2480(5) 0.4004(2) 0.0262(14) Uani 1 1 d . . . . .
H15 H 0.840858 1.312686 0.405808 0.031 Uiso 1 1 calc R U . . .
C16 C 0.8404(4) 1.1737(4) 0.3689(2) 0.0200(13) Uani 1 1 d . . . . .
C18 C 0.9584(4) 1.0936(5) 0.3188(2) 0.0218(13) Uani 1 1 d . . . . .
C17 C 0.9275(4) 1.1850(4) 0.3417(2) 0.0204(13) Uani 1 1 d . . . . .
C20 C 1.0902(5) 1.1960(5) 0.2877(2) 0.0268(14) Uani 1 1 d . . . . .
H20 H 1.146991 1.199391 0.269803 0.032 Uiso 1 1 calc R U . . .
C21 C 1.0549(5) 1.2866(5) 0.3084(2) 0.0308(15) Uani 1 1 d . . . . .
H21 H 1.085989 1.351579 0.303463 0.037 Uiso 1 1 calc R U . . .
C22 C 0.9747(5) 1.2812(5) 0.3359(2) 0.0269(14) Uani 1 1 d . . . . .
H22 H 0.951540 1.342081 0.350887 0.032 Uiso 1 1 calc R U . . .
C23 C 1.0302(5) 0.9395(5) 0.4232(3) 0.0369(17) Uani 1 1 d . . . . .
H23 H 1.067286 0.992039 0.408778 0.044 Uiso 1 1 calc R U . . .
C24 C 1.0729(6) 0.8967(6) 0.4698(3) 0.049(2) Uani 1 1 d . . . . .
H01T H 1.138257 0.918616 0.487196 0.059 Uiso 1 1 calc R U . . .
C25 C 1.0169(6) 0.8203(6) 0.4907(3) 0.055(2) Uani 1 1 d . . . . .
H01U H 1.043278 0.790190 0.523075 0.066 Uiso 1 1 calc R U . . .
C26 C 0.9233(5) 0.7888(5) 0.4642(3) 0.0356(16) Uani 1 1 d . . . . .
H01R H 0.885128 0.736200 0.477989 0.043 Uiso 1 1 calc R U . . .
O01Q O 0.2498(7) 0.7048(6) 0.3701(3) 0.099(2) Uani 1 1 d G . . . .
H01W H 0.220376 0.686733 0.395966 0.148 Uiso 1 1 d G U . . .
H01X H 0.284289 0.761924 0.377562 0.148 Uiso 1 1 d G U . . .
C27 C 0.8849(5) 0.8342(4) 0.4173(2) 0.0240(14) Uani 1 1 d . . . . .
C28 C 0.7880(4) 0.8012(4) 0.3855(2) 0.0202(13) Uani 1 1 d . . . . .
C29 C 0.7232(5) 0.7297(4) 0.4013(2) 0.0220(13) Uani 1 1 d . . . . .
H29 H 0.738704 0.699523 0.434580 0.026 Uiso 1 1 calc R U . . .
C30 C 0.6347(5) 0.7017(4) 0.3683(2) 0.0223(13) Uani 1 1 d . . . . .
C31 C 0.6142(5) 0.7454(4) 0.3196(2) 0.0238(13) Uani 1 1 d . . . . .
H31 H 0.554737 0.726195 0.296030 0.029 Uiso 1 1 calc R U . . .
C32 C 0.6822(4) 0.8173(4) 0.3066(2) 0.0234(13) Uani 1 1 d . . . . .
H32 H 0.668476 0.847374 0.273246 0.028 Uiso 1 1 calc R U . . .
C33 C 0.4862(5) 0.5920(5) 0.3537(2) 0.0282(14) Uani 1 1 d . . . . .
H01K H 0.503957 0.573797 0.319755 0.034 Uiso 1 1 calc R U . . .
H33 H 0.432265 0.646253 0.348522 0.034 Uiso 1 1 calc R U . . .
C34 C 0.4478(4) 0.4983(4) 0.3778(2) 0.0232(14) Uani 1 1 d . . . . .
C35 C 0.4986(4) 0.4550(4) 0.4226(2) 0.0213(13) Uani 1 1 d . . . . .
H35 H 0.560143 0.486212 0.439684 0.026 Uiso 1 1 calc R U . . .
C36 C 0.4603(4) 0.3649(4) 0.4435(2) 0.0210(13) Uani 1 1 d . . . . .
C37 C 0.5095(4) 0.3211(4) 0.4900(2) 0.0234(13) Uani 1 1 d . . . . .
H37 H 0.569946 0.352158 0.508240 0.028 Uiso 1 1 calc R U . . .
C38 C 0.4700(5) 0.2338(5) 0.5087(2) 0.0274(14) Uani 1 1 d . . . . .
H38 H 0.504148 0.203797 0.539790 0.033 Uiso 1 1 calc R U . . .
C39 C 0.3808(5) 0.1882(5) 0.4830(2) 0.0252(14) Uani 1 1 d . . . . .
C40 C 0.3691(4) 0.3183(4) 0.4178(2) 0.0218(13) Uani 1 1 d . . . . .
C41 C 0.3181(5) 0.3628(4) 0.3720(2) 0.0247(14) Uani 1 1 d . . . . .
H41 H 0.256942 0.332162 0.354195 0.030 Uiso 1 1 calc R U . . .
C42 C 0.3568(5) 0.4501(5) 0.3532(2) 0.0278(14) Uani 1 1 d . . . . .
H01S H 0.321180 0.479765 0.322396 0.033 Uiso 1 1 calc R U . . .
C43 C 0.3397(5) 0.0910(5) 0.5040(2) 0.0315(15) Uani 1 1 d . . . . .
H01A H 0.270495 0.104147 0.511436 0.047 Uiso 1 1 calc R U . . .
H43 H 0.384987 0.070435 0.535733 0.047 Uiso 1 1 calc R U . . .
H01J H 0.337056 0.035028 0.478656 0.047 Uiso 1 1 calc R U . . .
C44 C 0.2349(5) 0.1856(5) 0.4127(3) 0.0334(16) Uani 1 1 d . . . . .
H44 H 0.179967 0.237219 0.411508 0.050 Uiso 1 1 calc R U . . .
H01N H 0.217745 0.123901 0.431309 0.050 Uiso 1 1 calc R U . . .
H01O H 0.242399 0.166056 0.377595 0.050 Uiso 1 1 calc R U . . .
O50 O 0.1857(4) 0.5479(4) 0.53049(18) 0.0461(13) Uani 1 1 d . . . . .
S50 S 0.21019(12) 0.50308(12) 0.48449(6) 0.0267(4) Uani 1 1 d . . . . .
C50 C 0.0925(6) 0.5102(7) 0.4382(3) 0.052(2) Uani 1 1 d . . . . .
O51 O 0.2815(4) 0.5613(4) 0.46059(18) 0.0492(14) Uani 1 1 d . . . . .
O52 O 0.2285(4) 0.3932(4) 0.48694(18) 0.0510(14) Uani 1 1 d . . . . .
O60 O 0.3054(5) -0.0704(5) 0.3919(2) 0.0738(11) Uani 1 1 d . . . . .
S60 S 0.39703(16) -0.03667(16) 0.37324(7) 0.0472(5) Uani 1 1 d . . . . .
C60 C 0.3600(6) -0.0410(5) 0.3050(3) 0.049(2) Uani 1 1 d . . . . .
O61 O 0.4229(5) 0.0711(5) 0.3823(2) 0.0738(11) Uani 1 1 d . . . . .
O62 O 0.4840(5) -0.1047(5) 0.3820(2) 0.0738(11) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir01 C18 2.016(6) . ?
Ir01 C11 2.018(6) . ?
Ir01 N1 2.054(5) . ?
Ir01 N2 2.055(5) . ?
Ir01 N4 2.130(5) . ?
Ir01 N3 2.143(5) . ?
F1 C50 1.280(9) . ?
O1 C30 1.354(7) . ?
O1 C33 1.426(7) . ?
N1 C1 1.347(8) . ?
N1 C5 1.363(8) . ?
C1 C2 1.373(9) . ?
C1 H1 0.9500 . ?
N2 C12 1.345(7) . ?
N2 C16 1.371(7) . ?
F2 C50 1.368(10) . ?
C2 C3 1.377(9) . ?
C2 H01V 0.9500 . ?
N3 C23 1.340(8) . ?
N3 C27 1.361(7) . ?
F3 C50 1.329(8) . ?
C3 C4 1.378(9) . ?
C3 H01Q 0.9500 . ?
N4 C32 1.335(7) . ?
N4 C28 1.368(7) . ?
F4 C60 1.329(9) . ?
C4 C5 1.395(8) . ?
C4 H01P 0.9500 . ?
N5 C39 1.343(8) . ?
N5 C40 1.392(7) . ?
N5 C44 1.467(7) . ?
F5 C60 1.311(8) . ?
C5 C6 1.470(8) . ?
C6 C7 1.387(8) . ?
C6 C11 1.416(8) . ?
F6 C60 1.324(9) . ?
C7 C8 1.378(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(8) . ?
C9 H9 0.9500 . ?
C19 C20 1.386(8) . ?
C19 C18 1.404(8) . ?
C19 H19 0.9500 . ?
C10 C11 1.391(8) . ?
C10 H10 0.9500 . ?
C14 C15 1.373(8) . ?
C14 C13 1.377(9) . ?
C14 H14 0.9500 . ?
C12 C13 1.377(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 C16 1.391(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.459(8) . ?
C18 C17 1.412(8) . ?
C17 C22 1.404(8) . ?
C20 C21 1.399(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.381(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(10) . ?
C24 H01T 0.9500 . ?
C25 C26 1.376(9) . ?
C25 H01U 0.9500 . ?
C26 C27 1.387(8) . ?
C26 H01R 0.9500 . ?
O01Q H01W 0.8699 . ?
O01Q H01X 0.8699 . ?
C27 C28 1.471(8) . ?
C28 C29 1.367(8) . ?
C29 C30 1.385(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(8) . ?
C31 C32 1.372(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.491(8) . ?
C33 H01K 0.9900 . ?
C33 H33 0.9900 . ?
C34 C35 1.376(8) . ?
C34 C42 1.410(8) . ?
C35 C36 1.413(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.407(8) . ?
C36 C40 1.413(8) . ?
C37 C38 1.364(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(8) . ?
C38 H38 0.9500 . ?
C39 C43 1.505(8) . ?
C40 C41 1.405(8) . ?
C41 C42 1.360(8) . ?
C41 H41 0.9500 . ?
C42 H01S 0.9500 . ?
C43 H01A 0.9800 . ?
C43 H43 0.9800 . ?
C43 H01J 0.9800 . ?
C44 H44 0.9800 . ?
C44 H01N 0.9800 . ?
C44 H01O 0.9800 . ?
O50 S50 1.428(5) . ?
S50 O51 1.428(5) . ?
S50 O52 1.434(5) . ?
S50 C50 1.813(9) . ?
O60 S60 1.445(6) . ?
S60 O62 1.432(6) . ?
S60 O61 1.438(7) . ?
S60 C60 1.786(9) . ?

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
C18 Ir01 C11 88.6(2) . . ?
C18 Ir01 N1 94.3(2) . . ?
C11 Ir01 N1 80.9(2) . . ?
C18 Ir01 N2 80.9(2) . . ?
C11 Ir01 N2 95.6(2) . . ?
N1 Ir01 N2 174.17(18) . . ?
C18 Ir01 N4 173.7(2) . . ?
C11 Ir01 N4 95.1(2) . . ?
N1 Ir01 N4 91.36(17) . . ?
N2 Ir01 N4 93.62(18) . . ?
C18 Ir01 N3 99.7(2) . . ?
C11 Ir01 N3 171.4(2) . . ?
N1 Ir01 N3 96.04(19) . . ?
N2 Ir01 N3 88.04(18) . . ?
N4 Ir01 N3 76.88(18) . . ?
C30 O1 C33 118.8(5) . . ?
C1 N1 C5 119.9(5) . . ?
C1 N1 Ir01 125.1(4) . . ?
C5 N1 Ir01 115.0(4) . . ?
N1 C1 C2 122.1(6) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C12 N2 C16 119.1(5) . . ?
C12 N2 Ir01 126.0(4) . . ?
C16 N2 Ir01 114.9(4) . . ?
C1 C2 C3 118.9(7) . . ?
C1 C2 H01V 120.6 . . ?
C3 C2 H01V 120.6 . . ?
C23 N3 C27 119.3(5) . . ?
C23 N3 Ir01 125.6(4) . . ?
C27 N3 Ir01 115.1(4) . . ?
C2 C3 C4 119.5(6) . . ?
C2 C3 H01Q 120.3 . . ?
C4 C3 H01Q 120.3 . . ?
C32 N4 C28 118.1(5) . . ?
C32 N4 Ir01 125.7(4) . . ?
C28 N4 Ir01 115.9(4) . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H01P 119.9 . . ?
C5 C4 H01P 119.9 . . ?
C39 N5 C40 121.6(5) . . ?
C39 N5 C44 120.7(5) . . ?
C40 N5 C44 117.7(5) . . ?
N1 C5 C4 119.4(6) . . ?
N1 C5 C6 114.9(5) . . ?
C4 C5 C6 125.6(6) . . ?
C7 C6 C11 121.1(6) . . ?
C7 C6 C5 123.9(6) . . ?
C11 C6 C5 115.0(5) . . ?
C8 C7 C6 120.6(6) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 119.3(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 120.0(6) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C20 C19 C18 121.2(6) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C9 C10 C11 122.1(6) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C6 116.8(5) . . ?
C10 C11 Ir01 129.0(4) . . ?
C6 C11 Ir01 114.1(4) . . ?
C15 C14 C13 118.8(6) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
N2 C12 C13 122.1(6) . . ?
N2 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 119.4(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C14 C15 C16 120.6(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
N2 C16 C15 119.6(5) . . ?
N2 C16 C17 114.4(5) . . ?
C15 C16 C17 125.9(5) . . ?
C19 C18 C17 117.2(5) . . ?
C19 C18 Ir01 128.8(5) . . ?
C17 C18 Ir01 113.9(4) . . ?
C22 C17 C18 121.6(5) . . ?
C22 C17 C16 122.7(5) . . ?
C18 C17 C16 115.7(5) . . ?
C19 C20 C21 120.6(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.8(6) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C17 119.5(6) . . ?
C21 C22 H22 120.3 . . ?
C17 C22 H22 120.3 . . ?
N3 C23 C24 122.8(6) . . ?
N3 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C25 117.9(7) . . ?
C23 C24 H01T 121.1 . . ?
C25 C24 H01T 121.1 . . ?
C26 C25 C24 119.8(7) . . ?
C26 C25 H01U 120.1 . . ?
C24 C25 H01U 120.1 . . ?
C25 C26 C27 119.6(6) . . ?
C25 C26 H01R 120.2 . . ?
C27 C26 H01R 120.2 . . ?
H01W O01Q H01X 109.5 . . ?
N3 C27 C26 120.7(6) . . ?
N3 C27 C28 116.5(5) . . ?
C26 C27 C28 122.8(5) . . ?
C29 C28 N4 121.7(5) . . ?
C29 C28 C27 123.3(5) . . ?
N4 C28 C27 115.0(5) . . ?
C28 C29 C30 119.2(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
O1 C30 C29 115.5(5) . . ?
O1 C30 C31 124.9(6) . . ?
C29 C30 C31 119.6(5) . . ?
C32 C31 C30 118.0(6) . . ?
C32 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
N4 C32 C31 123.4(6) . . ?
N4 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
O1 C33 C34 108.7(5) . . ?
O1 C33 H01K 110.0 . . ?
C34 C33 H01K 110.0 . . ?
O1 C33 H33 110.0 . . ?
C34 C33 H33 110.0 . . ?
H01K C33 H33 108.3 . . ?
C35 C34 C42 118.3(5) . . ?
C35 C34 C33 122.8(5) . . ?
C42 C34 C33 118.9(6) . . ?
C34 C35 C36 120.8(5) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 121.8(5) . . ?
C37 C36 C40 118.7(5) . . ?
C35 C36 C40 119.5(5) . . ?
C38 C37 C36 119.8(6) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 121.0(6) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
N5 C39 C38 120.0(6) . . ?
N5 C39 C43 120.0(6) . . ?
C38 C39 C43 119.9(6) . . ?
N5 C40 C41 121.9(5) . . ?
N5 C40 C36 118.9(5) . . ?
C41 C40 C36 119.2(5) . . ?
C42 C41 C40 119.6(6) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C34 122.6(6) . . ?
C41 C42 H01S 118.7 . . ?
C34 C42 H01S 118.7 . . ?
C39 C43 H01A 109.5 . . ?
C39 C43 H43 109.5 . . ?
H01A C43 H43 109.5 . . ?
C39 C43 H01J 109.5 . . ?
H01A C43 H01J 109.5 . . ?
H43 C43 H01J 109.5 . . ?
N5 C44 H44 109.5 . . ?
N5 C44 H01N 109.5 . . ?
H44 C44 H01N 109.5 . . ?
N5 C44 H01O 109.5 . . ?
H44 C44 H01O 109.5 . . ?
H01N C44 H01O 109.5 . . ?
O50 S50 O51 114.9(3) . . ?
O50 S50 O52 114.8(3) . . ?
O51 S50 O52 114.7(3) . . ?
O50 S50 C50 105.3(3) . . ?
O51 S50 C50 103.3(3) . . ?
O52 S50 C50 101.5(4) . . ?
F1 C50 F3 108.7(7) . . ?
F1 C50 F2 106.5(7) . . ?
F3 C50 F2 107.3(6) . . ?
F1 C50 S50 113.7(6) . . ?
F3 C50 S50 111.0(5) . . ?
F2 C50 S50 109.3(6) . . ?
O62 S60 O61 113.6(4) . . ?
O62 S60 O60 117.1(4) . . ?
O61 S60 O60 114.9(4) . . ?
O62 S60 C60 102.8(3) . . ?
O61 S60 C60 102.4(4) . . ?
O60 S60 C60 103.2(4) . . ?
F5 C60 F6 107.2(6) . . ?
F5 C60 F4 107.1(7) . . ?
F6 C60 F4 104.7(7) . . ?
F5 C60 S60 113.8(6) . . ?
F6 C60 S60 111.9(6) . . ?
F4 C60 S60 111.5(5) . . ?

_refine_diff_density_max         1.678
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_fullscan_0ma
_database_code_depnum_ccdc_archive 'CCDC 2336125'
loop_
_audit_author_name
_audit_author_address
'Loi Do'
;University of Houston
United States of America
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73 H68 Cl2 Ir2 N8 O6'
_chemical_formula_weight         1608.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.4845(4)
_cell_length_b                   26.7158(7)
_cell_length_c                   10.6048(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.362(2)
_cell_angle_gamma                90
_cell_volume                     3534.05(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6522
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      23.58

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             1596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.893
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5988
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39214
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.524
_diffrn_reflns_theta_max         25.093
_diffrn_reflns_theta_full        25.093
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6261
_reflns_number_gt                4844
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+19.6851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6261
_refine_ls_number_parameters     400
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.75837(2) 0.37887(2) 0.91557(3) 0.01899(11) Uani 1 1 d . . . . .
N1 N 0.8429(5) 0.3421(2) 0.7825(6) 0.0237(15) Uani 1 1 d . . . . .
C1 C 0.9127(7) 0.3633(3) 0.7082(7) 0.0282(18) Uani 1 1 d . . . . .
H1 H 0.924259 0.398399 0.715184 0.034 Uiso 1 1 calc R U . . .
O002 O 0.4018(5) 0.4286(2) 0.5058(6) 0.0350(14) Uani 1 1 d . . . . .
N2 N 0.6813(5) 0.4105(2) 1.0634(6) 0.0226(15) Uani 1 1 d . . . . .
C2 C 0.9701(7) 0.3365(3) 0.6201(8) 0.036(2) Uani 1 1 d . . . . .
H2 H 1.021224 0.352470 0.569754 0.043 Uiso 1 1 calc R U . . .
N4 N 0.6331(5) 0.3920(2) 0.7785(6) 0.0238(15) Uani 1 1 d . . . . .
C3 C 0.9493(7) 0.2860(3) 0.6094(8) 0.035(2) Uani 1 1 d . . . . .
H3 H 0.984422 0.266687 0.548188 0.042 Uiso 1 1 calc R U . . .
N3 N 0.7945(5) 0.4519(2) 0.8466(6) 0.0232(15) Uani 1 1 d . . . . .
C4 C 0.8788(7) 0.2635(3) 0.6862(7) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.866422 0.228495 0.679240 0.037 Uiso 1 1 calc R U . . .
C32 C 0.5485(6) 0.3615(3) 0.7506(7) 0.0241(17) Uani 1 1 d . . . . .
H32 H 0.543357 0.331018 0.796063 0.029 Uiso 1 1 calc R U . . .
C31 C 0.4709(7) 0.3721(3) 0.6611(7) 0.0252(18) Uani 1 1 d . . . . .
H31 H 0.413426 0.349255 0.646461 0.030 Uiso 1 1 calc R U . . .
C30 C 0.4743(6) 0.4168(3) 0.5894(7) 0.0238(17) Uani 1 1 d . . . . .
C29 C 0.5638(6) 0.4484(3) 0.6193(7) 0.0227(17) Uani 1 1 d . . . . .
H29 H 0.571694 0.478864 0.574211 0.027 Uiso 1 1 calc R U . . .
C28 C 0.6385(6) 0.4356(3) 0.7120(7) 0.0217(17) Uani 1 1 d . . . . .
C5 C 0.8246(7) 0.2914(3) 0.7750(7) 0.0257(18) Uani 1 1 d . . . . .
C27 C 0.7282(6) 0.4686(3) 0.7515(7) 0.0232(17) Uani 1 1 d . . . . .
C6 C 0.7510(6) 0.2721(3) 0.8664(7) 0.0236(17) Uani 1 1 d . . . . .
C26 C 0.7456(7) 0.5151(3) 0.6978(8) 0.032(2) Uani 1 1 d . . . . .
H26 H 0.699010 0.526482 0.630753 0.039 Uiso 1 1 calc R U . . .
C7 C 0.7208(7) 0.2223(3) 0.8740(8) 0.0306(19) Uani 1 1 d . . . . .
H7 H 0.748799 0.198535 0.817425 0.037 Uiso 1 1 calc R U . . .
C25 C 0.8284(8) 0.5447(4) 0.7399(9) 0.044(3) Uani 1 1 d . . . . .
H25 H 0.839010 0.576658 0.703278 0.053 Uiso 1 1 calc R U . . .
C8 C 0.6497(7) 0.2068(3) 0.9637(8) 0.033(2) Uani 1 1 d . . . . .
H8 H 0.627936 0.172767 0.967574 0.040 Uiso 1 1 calc R U . . .
C24 C 0.8971(8) 0.5277(3) 0.8365(9) 0.043(2) Uani 1 1 d . . . . .
H24 H 0.955478 0.547579 0.867589 0.051 Uiso 1 1 calc R U . . .
C9 C 0.6109(7) 0.2416(3) 1.0475(8) 0.033(2) Uani 1 1 d . . . . .
H9 H 0.563144 0.231142 1.109814 0.040 Uiso 1 1 calc R U . . .
C23 C 0.8778(7) 0.4803(3) 0.8866(8) 0.0298(19) Uani 1 1 d . . . . .
H23 H 0.925287 0.467818 0.951405 0.036 Uiso 1 1 calc R U . . .
C10 C 0.6414(7) 0.2917(3) 1.0412(8) 0.0268(18) Uani 1 1 d . . . . .
H10 H 0.614071 0.315009 1.099524 0.032 Uiso 1 1 calc R U . . .
C11 C 0.7118(6) 0.3084(3) 0.9500(7) 0.0198(16) Uani 1 1 d . . . . .
C12 C 0.5859(7) 0.4327(3) 1.0523(8) 0.032(2) Uani 1 1 d . . . . .
H12 H 0.551236 0.435551 0.971183 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5361(8) 0.4517(4) 1.1563(9) 0.047(3) Uani 1 1 d . . . . .
H13 H 0.468248 0.467731 1.146904 0.056 Uiso 1 1 calc R U . . .
C14 C 0.5861(9) 0.4471(4) 1.2721(9) 0.055(3) Uani 1 1 d . . . . .
H14 H 0.551650 0.458575 1.344924 0.067 Uiso 1 1 calc R U . . .
C15 C 0.6861(8) 0.4259(4) 1.2843(8) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.721858 0.423582 1.364943 0.049 Uiso 1 1 calc R U . . .
C17 C 0.8409(7) 0.3854(3) 1.1758(7) 0.0243(17) Uani 1 1 d . . . . .
C16 C 0.7343(7) 0.4080(3) 1.1792(7) 0.0278(19) Uani 1 1 d . . . . .
C22 C 0.9072(7) 0.3774(3) 1.2834(8) 0.032(2) Uani 1 1 d . . . . .
H22 H 0.884124 0.387403 1.363854 0.038 Uiso 1 1 calc R U . . .
C18 C 0.8723(7) 0.3702(3) 1.0541(7) 0.0223(17) Uani 1 1 d . . . . .
C21 C 1.0063(7) 0.3549(3) 1.2729(8) 0.032(2) Uani 1 1 d . . . . .
H21 H 1.050830 0.348692 1.345993 0.039 Uiso 1 1 calc R U . . .
C19 C 0.9730(7) 0.3492(3) 1.0468(8) 0.0259(18) Uani 1 1 d . . . . .
H19 H 0.997512 0.339633 0.966660 0.031 Uiso 1 1 calc R U . . .
C20 C 1.0398(7) 0.3416(3) 1.1545(8) 0.031(2) Uani 1 1 d . . . . .
H20 H 1.108665 0.327148 1.146342 0.037 Uiso 1 1 calc R U . . .
O100 O 0.2879(7) 0.2822(4) 0.2895(11) 0.097(2) Uani 1 1 d . U . . .
C100 C 0.1813(11) 0.2251(5) 0.3909(16) 0.097(2) Uani 1 1 d . U . . .
H10A H 0.119528 0.238359 0.341572 0.145 Uiso 1 1 calc R U . . .
H10B H 0.189919 0.243642 0.470447 0.145 Uiso 1 1 calc R U . . .
H10C H 0.169666 0.189602 0.408871 0.145 Uiso 1 1 calc R U . . .
C101 C 0.2803(12) 0.2309(5) 0.3173(17) 0.097(2) Uani 1 1 d . U . . .
H10D H 0.344254 0.219582 0.367830 0.116 Uiso 1 1 calc R U . . .
H10E H 0.274560 0.210942 0.238642 0.116 Uiso 1 1 calc R U . . .
C102 C 0.3778(12) 0.2919(5) 0.2140(17) 0.097(2) Uani 1 1 d . U . . .
H10F H 0.372088 0.272029 0.135211 0.116 Uiso 1 1 calc R U . . .
H10G H 0.445159 0.282499 0.260696 0.116 Uiso 1 1 calc R U . . .
C103 C 0.3780(12) 0.3449(5) 0.1850(16) 0.097(2) Uani 1 1 d . U . . .
H10H H 0.421815 0.350897 0.112020 0.145 Uiso 1 1 calc R U . . .
H10I H 0.407772 0.363539 0.257918 0.145 Uiso 1 1 calc R U . . .
H10J H 0.304355 0.356071 0.165600 0.145 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1018(8) 0.4723(4) 0.6176(10) 0.0664(16) Uani 0.283(3) 1 d D U P A 1
Cl2 Cl 0.2054(9) 0.4418(4) 0.8614(10) 0.0664(16) Uani 0.283(3) 1 d D U P A 1
C200 C 0.100(2) 0.4724(16) 0.7820(13) 0.0664(16) Uani 0.283(3) 1 d D U P A 1
H20A H 0.099807 0.507637 0.810954 0.080 Uiso 0.283(3) 1 calc R U P A 1
H20B H 0.032343 0.456917 0.807029 0.080 Uiso 0.283(3) 1 calc R U P A 1
Cl3 Cl 0.1255(11) 0.4656(6) 0.7405(14) 0.0664(16) Uani 0.217(3) 1 d D U P A 2
Cl4 Cl 0.2938(11) 0.4245(5) 0.9083(13) 0.0664(16) Uani 0.217(3) 1 d D U P A 2
C201 C 0.1553(15) 0.4255(17) 0.869(4) 0.0664(16) Uani 0.217(3) 1 d D U P A 2
H20C H 0.130897 0.391235 0.846939 0.080 Uiso 0.217(3) 1 calc R U P A 2
H20D H 0.115910 0.436846 0.942588 0.080 Uiso 0.217(3) 1 calc R U P A 2
O102 O 0.2340(6) 0.3594(3) 0.4807(7) 0.063(2) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C11 2.008(7) . ?
Ir1 C18 2.016(8) . ?
Ir1 N1 2.048(6) . ?
Ir1 N2 2.055(6) . ?
Ir1 N4 2.120(7) . ?
Ir1 N3 2.139(6) . ?
N1 C1 1.327(10) . ?
N1 C5 1.376(10) . ?
C1 C2 1.397(11) . ?
C1 H1 0.9500 . ?
O002 C30 1.281(9) . ?
N2 C12 1.332(10) . ?
N2 C16 1.372(10) . ?
C2 C3 1.379(13) . ?
C2 H2 0.9500 . ?
N4 C32 1.358(10) . ?
N4 C28 1.365(9) . ?
C3 C4 1.363(12) . ?
C3 H3 0.9500 . ?
N3 C23 1.342(10) . ?
N3 C27 1.354(10) . ?
C4 C5 1.397(11) . ?
C4 H4 0.9500 . ?
C32 C31 1.358(11) . ?
C32 H32 0.9500 . ?
C31 C30 1.417(10) . ?
C31 H31 0.9500 . ?
C30 C29 1.426(11) . ?
C29 C28 1.371(10) . ?
C29 H29 0.9500 . ?
C28 C27 1.471(11) . ?
C5 C6 1.456(11) . ?
C27 C26 1.387(11) . ?
C6 C7 1.386(11) . ?
C6 C11 1.416(11) . ?
C26 C25 1.362(12) . ?
C26 H26 0.9500 . ?
C7 C8 1.391(12) . ?
C7 H7 0.9500 . ?
C25 C24 1.385(12) . ?
C25 H25 0.9500 . ?
C8 C9 1.386(12) . ?
C8 H8 0.9500 . ?
C24 C23 1.397(12) . ?
C24 H24 0.9500 . ?
C9 C10 1.395(11) . ?
C9 H9 0.9500 . ?
C23 H23 0.9500 . ?
C10 C11 1.407(11) . ?
C10 H10 0.9500 . ?
C12 C13 1.385(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.361(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(11) . ?
C15 H15 0.9500 . ?
C17 C22 1.398(11) . ?
C17 C18 1.423(11) . ?
C17 C16 1.463(12) . ?
C22 C21 1.384(12) . ?
C22 H22 0.9500 . ?
C18 C19 1.381(11) . ?
C21 C20 1.386(12) . ?
C21 H21 0.9500 . ?
C19 C20 1.401(11) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
O100 C101 1.406(16) . ?
O100 C102 1.429(15) . ?
C100 C101 1.497(18) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 C103 1.449(19) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
Cl1 C200 1.744(10) . ?
Cl2 C200 1.735(10) . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
Cl3 C201 1.758(10) . ?
Cl4 C201 1.762(10) . ?
C201 H20C 0.9900 . ?
C201 H20D 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
C11 Ir1 C18 87.7(3) . . ?
C11 Ir1 N1 80.6(3) . . ?
C18 Ir1 N1 94.5(3) . . ?
C11 Ir1 N2 95.7(3) . . ?
C18 Ir1 N2 80.2(3) . . ?
N1 Ir1 N2 173.7(2) . . ?
C11 Ir1 N4 94.0(3) . . ?
C18 Ir1 N4 175.7(3) . . ?
N1 Ir1 N4 89.6(2) . . ?
N2 Ir1 N4 95.7(2) . . ?
C11 Ir1 N3 169.8(3) . . ?
C18 Ir1 N3 101.6(3) . . ?
N1 Ir1 N3 94.6(2) . . ?
N2 Ir1 N3 89.9(2) . . ?
N4 Ir1 N3 77.0(2) . . ?
C1 N1 C5 119.9(7) . . ?
C1 N1 Ir1 125.0(5) . . ?
C5 N1 Ir1 115.1(5) . . ?
N1 C1 C2 123.0(8) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C12 N2 C16 119.8(7) . . ?
C12 N2 Ir1 124.1(5) . . ?
C16 N2 Ir1 116.1(5) . . ?
C3 C2 C1 117.2(8) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C32 N4 C28 117.0(7) . . ?
C32 N4 Ir1 126.5(5) . . ?
C28 N4 Ir1 116.4(5) . . ?
C4 C3 C2 120.4(8) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C23 N3 C27 119.4(7) . . ?
C23 N3 Ir1 125.5(5) . . ?
C27 N3 Ir1 115.1(5) . . ?
C3 C4 C5 120.7(8) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C31 C32 N4 123.6(7) . . ?
C31 C32 H32 118.2 . . ?
N4 C32 H32 118.2 . . ?
C32 C31 C30 121.0(7) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
O002 C30 C31 122.9(7) . . ?
O002 C30 C29 122.2(7) . . ?
C31 C30 C29 114.9(7) . . ?
C28 C29 C30 121.0(7) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
N4 C28 C29 122.5(7) . . ?
N4 C28 C27 114.6(7) . . ?
C29 C28 C27 122.8(7) . . ?
N1 C5 C4 118.7(8) . . ?
N1 C5 C6 114.7(7) . . ?
C4 C5 C6 126.6(8) . . ?
N3 C27 C26 119.9(7) . . ?
N3 C27 C28 116.7(7) . . ?
C26 C27 C28 123.3(7) . . ?
C7 C6 C11 121.3(7) . . ?
C7 C6 C5 124.0(7) . . ?
C11 C6 C5 114.7(7) . . ?
C25 C26 C27 121.0(8) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C6 C7 C8 120.6(8) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C26 C25 C24 119.4(8) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C9 C8 C7 119.2(8) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C25 C24 C23 117.8(8) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
C8 C9 C10 120.7(8) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N3 C23 C24 122.4(8) . . ?
N3 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C9 C10 C11 121.1(8) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 117.1(7) . . ?
C10 C11 Ir1 128.0(6) . . ?
C6 C11 Ir1 114.8(5) . . ?
N2 C12 C13 121.5(8) . . ?
N2 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 118.7(9) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 120.3(9) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.6(9) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C22 C17 C18 121.4(8) . . ?
C22 C17 C16 123.4(7) . . ?
C18 C17 C16 115.2(7) . . ?
N2 C16 C15 119.9(8) . . ?
N2 C16 C17 113.8(7) . . ?
C15 C16 C17 126.4(8) . . ?
C21 C22 C17 120.1(8) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C19 C18 C17 116.9(7) . . ?
C19 C18 Ir1 128.5(6) . . ?
C17 C18 Ir1 114.6(6) . . ?
C22 C21 C20 119.2(8) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C18 C19 C20 121.7(8) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 120.6(8) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C101 O100 C102 110.8(10) . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O100 C101 C100 105.9(11) . . ?
O100 C101 H10D 110.6 . . ?
C100 C101 H10D 110.6 . . ?
O100 C101 H10E 110.6 . . ?
C100 C101 H10E 110.6 . . ?
H10D C101 H10E 108.7 . . ?
O100 C102 C103 107.7(12) . . ?
O100 C102 H10F 110.2 . . ?
C103 C102 H10F 110.2 . . ?
O100 C102 H10G 110.2 . . ?
C103 C102 H10G 110.2 . . ?
H10F C102 H10G 108.5 . . ?
C102 C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C102 C103 H10J 109.5 . . ?
H10H C103 H10J 109.5 . . ?
H10I C103 H10J 109.5 . . ?
Cl2 C200 Cl1 116.5(12) . . ?
Cl2 C200 H20A 108.2 . . ?
Cl1 C200 H20A 108.2 . . ?
Cl2 C200 H20B 108.2 . . ?
Cl1 C200 H20B 108.2 . . ?
H20A C200 H20B 107.3 . . ?
Cl3 C201 Cl4 111.7(13) . . ?
Cl3 C201 H20C 109.3 . . ?
Cl4 C201 H20C 109.3 . . ?
Cl3 C201 H20D 109.3 . . ?
Cl4 C201 H20D 109.3 . . ?
H20C C201 H20D 108.0 . . ?

_refine_diff_density_max         2.386
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.169

