# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2166715'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2022-04-15 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52.50 H43.50 Cl4 Ir N3 O'
_chemical_formula_weight         1066.40

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                   16.734(2)
_cell_length_b                   18.670(2)
_cell_length_c                   14.2497(17)
_cell_angle_alpha                90
_cell_angle_beta                 93.0640(10)
_cell_angle_gamma                90
_cell_volume                     4445.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9715
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.57

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             2130
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.920
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    3.287
_shelx_estimated_absorpt_T_min   0.152
_shelx_estimated_absorpt_T_max   0.589
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4138
_exptl_absorpt_correction_T_max  0.7456
_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            62444
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.635
_diffrn_reflns_theta_max         27.610
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10316
_reflns_number_gt                9366
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0268P)²+6.2857P] 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         10316
_refine_ls_number_parameters     571
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0618
_refine_ls_wR_factor_gt          0.0600
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.004
_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
O1 O 0.75729(11) 0.56961(9) 0.20895(13) 0.0173(4) Uani 1 1 d . . . . .
Ir1 Ir 0.72560(2) 0.49079(2) 0.31208(2) 0.01131(4) Uani 1 1 d . . . . .
Cl1S Cl 0.86875(6) 0.75546(6) 0.23226(9) 0.0580(3) Uani 1 1 d . . . . .
Cl2S Cl 0.71600(5) 0.81108(5) 0.28943(7) 0.04012(19) Uani 1 1 d . . . . .
Cl3S Cl 0.72199(6) 0.47170(5) 0.77925(7) 0.0458(2) Uani 1 1 d . . . . .
Cl4S Cl 0.60002(5) 0.55155(5) 0.66694(6) 0.03935(19) Uani 1 1 d . . . . .
C1 C 0.76700(18) 0.36466(15) 0.0465(2) 0.0240(6) Uani 1 1 d . . . . .
H1A H 0.8245 0.3561 0.0426 0.036 Uiso 1 1 calc R U . . .
H1B H 0.7439 0.3784 -0.0156 0.036 Uiso 1 1 calc R U . . .
H1C H 0.7411 0.3208 0.0674 0.036 Uiso 1 1 calc R U . . .
C2 C 0.75392(16) 0.42445(14) 0.11616(19) 0.0176(5) Uani 1 1 d . . . . .
C3 C 0.74141(18) 0.49333(14) 0.0751(2) 0.0210(6) Uani 1 1 d . . . . .
H3 H 0.7264 0.4944 0.0099 0.025 Uiso 1 1 calc R U . . .
C4 C 0.74873(16) 0.55887(14) 0.12003(19) 0.0193(5) Uani 1 1 d . . . . .
C5 C 0.7492(2) 0.62641(16) 0.0612(2) 0.0342(7) Uani 1 1 d . . . . .
H5A H 0.7063 0.6584 0.0796 0.051 Uiso 1 1 calc R U . . .
H5B H 0.7407 0.6139 -0.0054 0.051 Uiso 1 1 calc R U . . .
H5C H 0.8009 0.6506 0.0714 0.051 Uiso 1 1 calc R U . . .
C11 C 0.91036(16) 0.49084(13) 0.35964(18) 0.0146(5) Uani 1 1 d . . . . .
C12 C 0.91370(16) 0.55783(14) 0.3151(2) 0.0208(5) Uani 1 1 d . . . . .
H12 H 0.8655 0.5814 0.2949 0.025 Uiso 1 1 calc R U . . .
C13 C 0.98628(17) 0.58964(15) 0.3006(2) 0.0239(6) Uani 1 1 d . . . . .
H13 H 0.9878 0.6352 0.2710 0.029 Uiso 1 1 calc R U . . .
C14 C 1.05790(17) 0.55536(15) 0.3292(2) 0.0240(6) Uani 1 1 d . . . . .
H14 H 1.1078 0.5773 0.3185 0.029 Uiso 1 1 calc R U . . .
C15 C 1.05561(17) 0.48990(15) 0.3729(2) 0.0207(5) Uani 1 1 d . . . . .
H15 H 1.1044 0.4668 0.3920 0.025 Uiso 1 1 calc R U . . .
C16 C 0.98225(15) 0.45615(13) 0.38993(17) 0.0153(5) Uani 1 1 d . . . . .
C17 C 0.97770(15) 0.38732(13) 0.43605(17) 0.0160(5) Uani 1 1 d . . . . .
C18 C 1.04518(17) 0.34367(15) 0.4546(2) 0.0216(6) Uani 1 1 d . . . . .
H18 H 1.0963 0.3602 0.4384 0.026 Uiso 1 1 calc R U . . .
C19 C 1.03840(18) 0.27768(15) 0.4958(2) 0.0253(6) Uani 1 1 d . . . . .
H19 H 1.0847 0.2492 0.5088 0.030 Uiso 1 1 calc R U . . .
C20 C 0.96333(18) 0.25236(14) 0.5186(2) 0.0229(6) Uani 1 1 d . . . . .
H20 H 0.9585 0.2064 0.5465 0.027 Uiso 1 1 calc R U . . .
C21 C 0.89649(17) 0.29378(14) 0.50087(18) 0.0187(5) Uani 1 1 d . . . . .
H21 H 0.8456 0.2756 0.5154 0.022 Uiso 1 1 calc R U . . .
C22 C 0.90200(16) 0.36309(13) 0.46127(17) 0.0156(5) Uani 1 1 d . . . . .
C23 C 0.83162(15) 0.40595(12) 0.43677(17) 0.0136(5) Uani 1 1 d . . . . .
C31 C 0.68955(15) 0.42738(12) 0.41330(18) 0.0144(5) Uani 1 1 d . . . . .
C32 C 0.61113(16) 0.42004(14) 0.44150(19) 0.0187(5) Uani 1 1 d . . . . .
H32 H 0.5688 0.4425 0.4054 0.022 Uiso 1 1 calc R U . . .
C33 C 0.59332(17) 0.38095(15) 0.5206(2) 0.0228(6) Uani 1 1 d . . . . .
H33 H 0.5393 0.3760 0.5369 0.027 Uiso 1 1 calc R U . . .
C34 C 0.65456(17) 0.34893(14) 0.57626(19) 0.0214(6) Uani 1 1 d . . . . .
H34 H 0.6425 0.3233 0.6314 0.026 Uiso 1 1 calc R U . . .
C35 C 0.73331(17) 0.35470(13) 0.55063(18) 0.0186(5) Uani 1 1 d . . . . .
H35 H 0.7753 0.3335 0.5887 0.022 Uiso 1 1 calc R U . . .
C36 C 0.75094(15) 0.39195(13) 0.46819(17) 0.0145(5) Uani 1 1 d . . . . .
C41 C 0.56146(15) 0.47888(14) 0.19668(17) 0.0147(5) Uani 1 1 d . . . . .
C42 C 0.57137(16) 0.40441(14) 0.19633(18) 0.0178(5) Uani 1 1 d . . . . .
H42 H 0.6145 0.3834 0.2327 0.021 Uiso 1 1 calc R U . . .
C43 C 0.51930(17) 0.36126(15) 0.1438(2) 0.0215(6) Uani 1 1 d . . . . .
H43 H 0.5261 0.3107 0.1446 0.026 Uiso 1 1 calc R U . . .
C44 C 0.45620(17) 0.39217(15) 0.0892(2) 0.0235(6) Uani 1 1 d . . . . .
H44 H 0.4209 0.3627 0.0519 0.028 Uiso 1 1 calc R U . . .
C45 C 0.44556(17) 0.46499(15) 0.08986(19) 0.0210(5) Uani 1 1 d . . . . .
H45 H 0.4025 0.4853 0.0527 0.025 Uiso 1 1 calc R U . . .
C46 C 0.49691(16) 0.51038(13) 0.14428(18) 0.0164(5) Uani 1 1 d . . . . .
C47 C 0.48724(15) 0.58701(14) 0.14815(18) 0.0171(5) Uani 1 1 d . . . . .
C48 C 0.43189(17) 0.62487(16) 0.08863(19) 0.0227(6) Uani 1 1 d . . . . .
H48 H 0.3968 0.5991 0.0463 0.027 Uiso 1 1 calc R U . . .
C49 C 0.42784(18) 0.69839(16) 0.0907(2) 0.0255(6) Uani 1 1 d . . . . .
H49 H 0.3891 0.7227 0.0513 0.031 Uiso 1 1 calc R U . . .
C50 C 0.48051(18) 0.73759(15) 0.1505(2) 0.0255(6) Uani 1 1 d . . . . .
H50 H 0.4795 0.7885 0.1493 0.031 Uiso 1 1 calc R U . . .
C51 C 0.53388(17) 0.70210(14) 0.21134(19) 0.0213(5) Uani 1 1 d . . . . .
H51 H 0.5692 0.7289 0.2523 0.026 Uiso 1 1 calc R U . . .
C52 C 0.53681(15) 0.62630(14) 0.21355(18) 0.0163(5) Uani 1 1 d . . . . .
C53 C 0.59452(15) 0.58797(13) 0.27411(18) 0.0153(5) Uani 1 1 d . . . . .
C61 C 0.70349(15) 0.57515(13) 0.39204(17) 0.0142(5) Uani 1 1 d . . . . .
C62 C 0.74608(16) 0.59855(14) 0.47324(18) 0.0174(5) Uani 1 1 d . . . . .
H62 H 0.7918 0.5724 0.4960 0.021 Uiso 1 1 calc R U . . .
C63 C 0.72318(17) 0.65917(14) 0.52153(19) 0.0208(5) Uani 1 1 d . . . . .
H63 H 0.7544 0.6750 0.5753 0.025 Uiso 1 1 calc R U . . .
C64 C 0.65481(17) 0.69687(13) 0.49156(19) 0.0197(5) Uani 1 1 d . . . . .
H64 H 0.6376 0.7366 0.5269 0.024 Uiso 1 1 calc R U . . .
C65 C 0.61200(16) 0.67638(13) 0.41031(19) 0.0180(5) Uani 1 1 d . . . . .
H65 H 0.5654 0.7022 0.3897 0.022 Uiso 1 1 calc R U . . .
C66 C 0.63744(15) 0.61734(13) 0.35815(18) 0.0150(5) Uani 1 1 d . . . . .
C71 C 0.78613(16) 0.34225(13) 0.23705(18) 0.0163(5) Uani 1 1 d . . . . .
C72 C 0.73826(17) 0.28981(14) 0.2751(2) 0.0215(6) Uani 1 1 d . . . . .
H72 H 0.6831 0.2989 0.2824 0.026 Uiso 1 1 calc R U . . .
C73 C 0.77109(19) 0.22404(15) 0.3026(2) 0.0253(6) Uani 1 1 d . . . . .
H73 H 0.7378 0.1882 0.3272 0.030 Uiso 1 1 calc R U . . .
C74 C 0.85178(19) 0.21034(15) 0.2942(2) 0.0256(6) Uani 1 1 d . . . . .
H74 H 0.8739 0.1654 0.3130 0.031 Uiso 1 1 calc R U . . .
C75 C 0.89980(18) 0.26279(15) 0.2584(2) 0.0254(6) Uani 1 1 d . . . . .
H75 H 0.9553 0.2540 0.2531 0.030 Uiso 1 1 calc R U . . .
C76 C 0.86729(17) 0.32836(15) 0.23013(19) 0.0206(5) Uani 1 1 d . . . . .
H76 H 0.9009 0.3641 0.2058 0.025 Uiso 1 1 calc R U . . .
N1 N 0.83543(12) 0.46198(11) 0.37842(14) 0.0133(4) Uani 1 1 d . . . . .
N2 N 0.61322(13) 0.51988(11) 0.25592(15) 0.0137(4) Uani 1 1 d . . . . .
N3 N 0.75457(13) 0.41071(11) 0.20722(15) 0.0154(4) Uani 1 1 d . . . . .
C1S C 0.7836(2) 0.73780(18) 0.2957(3) 0.0364(8) Uani 1 1 d . . . . .
H1S1 H 0.8002 0.7283 0.3622 0.044 Uiso 1 1 calc R U . . .
H1S2 H 0.7563 0.6945 0.2699 0.044 Uiso 1 1 calc R U . . .
C2S C 0.6989(2) 0.51861(17) 0.6737(2) 0.0321(7) Uani 1 1 d . . . . .
H2S1 H 0.7366 0.5592 0.6690 0.039 Uiso 1 1 calc R U . . .
H2S2 H 0.7064 0.4863 0.6198 0.039 Uiso 1 1 calc R U . . .
C5S C 0.9163(6) 0.9089(5) 0.3624(8) 0.071(3) Uani 0.5 1 d D U P A 1
H5S1 H 0.8719 0.9287 0.3230 0.107 Uiso 0.5 1 calc R U P A 1
H5S2 H 0.9589 0.8932 0.3224 0.107 Uiso 0.5 1 calc R U P A 1
H5S3 H 0.8973 0.8678 0.3978 0.107 Uiso 0.5 1 calc R U P A 1
C3S C 0.9900(10) 0.9704(7) 0.4796(13) 0.156(5) Uani 0.5 1 d D U P A 1
H3S1 H 1.0413 0.9515 0.4584 0.187 Uiso 0.5 1 calc R U P A 1
H3S2 H 0.9758 0.9389 0.5320 0.187 Uiso 0.5 1 calc R U P A 1
C4S C 0.9422(10) 0.9544(9) 0.4167(12) 0.137(5) Uani 0.5 1 d D U P A 1
H4S1 H 0.9521 0.9934 0.3718 0.165 Uiso 0.5 1 calc R U P A 1
H4S2 H 0.8920 0.9686 0.4454 0.165 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
O1 C4 1.283(3) . ?
O1 Ir1 2.1657(18) . ?
Ir1 C31 1.985(2) . ?
Ir1 C61 1.990(2) . ?
Ir1 N2 2.076(2) . ?
Ir1 N1 2.092(2) . ?
Ir1 N3 2.187(2) . ?
Cl1S C1S 1.759(4) . ?
Cl2S C1S 1.774(4) . ?
Cl3S C2S 1.765(3) . ?
Cl4S C2S 1.764(4) . ?
C1 C2 1.518(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N3 1.322(3) . ?
C2 C3 1.423(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.515(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 N1 1.404(3) . ?
C11 C12 1.405(3) . ?
C11 C16 1.413(4) . ?
C12 C13 1.377(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.412(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.447(3) . ?
C17 C18 1.406(4) . ?
C17 C22 1.410(4) . ?
C18 C19 1.372(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.417(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.451(3) . ?
C23 N1 1.340(3) . ?
C23 C36 1.468(4) . ?
C31 C32 1.399(4) . ?
C31 C36 1.421(3) . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.410(3) . ?
C35 H35 0.9500 . ?
C41 C42 1.400(4) . ?
C41 N2 1.404(3) . ?
C41 C46 1.409(4) . ?
C42 C43 1.378(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.402(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.371(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.410(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.441(4) . ?
C47 C48 1.412(4) . ?
C47 C52 1.418(4) . ?
C48 C49 1.375(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.400(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.416(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.449(3) . ?
C53 N2 1.338(3) . ?
C53 C66 1.469(3) . ?
C61 C62 1.396(4) . ?
C61 C66 1.421(3) . ?
C62 C63 1.389(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.391(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.383(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.408(3) . ?
C65 H65 0.9500 . ?
C71 C76 1.391(4) . ?
C71 C72 1.393(4) . ?
C71 N3 1.438(3) . ?
C72 C73 1.393(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.386(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.381(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.391(4) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C5S C4S 1.213(10) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C3S C4S 1.207(12) . ?
C3S C3S 1.285(14) 3_776 ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 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
C4 O1 Ir1 123.04(16) . . ?
C31 Ir1 C61 89.02(10) . . ?
C31 Ir1 N2 97.58(9) . . ?
C61 Ir1 N2 79.71(9) . . ?
C31 Ir1 N1 79.17(9) . . ?
C61 Ir1 N1 97.50(9) . . ?
N2 Ir1 N1 175.81(8) . . ?
C31 Ir1 O1 173.46(8) . . ?
C61 Ir1 O1 84.87(9) . . ?
N2 Ir1 O1 79.07(8) . . ?
N1 Ir1 O1 103.90(8) . . ?
C31 Ir1 N3 100.13(9) . . ?
C61 Ir1 N3 170.83(9) . . ?
N2 Ir1 N3 98.32(8) . . ?
N1 Ir1 N3 84.92(8) . . ?
O1 Ir1 N3 85.96(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C2 C3 124.9(2) . . ?
N3 C2 C1 120.4(2) . . ?
C3 C2 C1 114.8(2) . . ?
C4 C3 C2 127.0(3) . . ?
C4 C3 H3 116.5 . . ?
C2 C3 H3 116.5 . . ?
O1 C4 C3 126.7(2) . . ?
O1 C4 C5 114.4(2) . . ?
C3 C4 C5 118.9(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C11 C12 119.0(2) . . ?
N1 C11 C16 121.4(2) . . ?
C12 C11 C16 119.5(2) . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.5(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 118.5(2) . . ?
C15 C16 C17 122.8(2) . . ?
C11 C16 C17 118.7(2) . . ?
C18 C17 C22 119.3(2) . . ?
C18 C17 C16 122.6(2) . . ?
C22 C17 C16 118.1(2) . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 121.2(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C21 118.2(2) . . ?
C17 C22 C23 119.4(2) . . ?
C21 C22 C23 122.0(2) . . ?
N1 C23 C22 121.0(2) . . ?
N1 C23 C36 113.8(2) . . ?
C22 C23 C36 125.2(2) . . ?
C32 C31 C36 117.2(2) . . ?
C32 C31 Ir1 126.39(19) . . ?
C36 C31 Ir1 116.03(18) . . ?
C33 C32 C31 122.0(3) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 119.6(2) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.7(2) . . ?
C35 C36 C23 125.4(2) . . ?
C31 C36 C23 113.5(2) . . ?
C42 C41 N2 118.3(2) . . ?
C42 C41 C46 120.0(2) . . ?
N2 C41 C46 121.5(2) . . ?
C43 C42 C41 120.7(2) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 119.8(3) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 119.9(2) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 121.6(3) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C41 C46 C45 117.9(2) . . ?
C41 C46 C47 118.6(2) . . ?
C45 C46 C47 123.5(2) . . ?
C48 C47 C52 118.5(2) . . ?
C48 C47 C46 123.1(2) . . ?
C52 C47 C46 118.4(2) . . ?
C49 C48 C47 121.2(3) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C48 C49 C50 120.3(3) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C51 C50 C49 119.8(3) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 120.9(3) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C51 C52 C47 118.9(2) . . ?
C51 C52 C53 121.8(2) . . ?
C47 C52 C53 118.9(2) . . ?
N2 C53 C52 120.6(2) . . ?
N2 C53 C66 113.8(2) . . ?
C52 C53 C66 125.6(2) . . ?
C62 C61 C66 117.5(2) . . ?
C62 C61 Ir1 128.30(19) . . ?
C66 C61 Ir1 114.16(18) . . ?
C63 C62 C61 121.6(2) . . ?
C63 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
C62 C63 C64 120.3(2) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C65 C64 C63 119.9(2) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 120.1(2) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.4(2) . . ?
C65 C66 C53 125.0(2) . . ?
C61 C66 C53 114.1(2) . . ?
C76 C71 C72 118.7(2) . . ?
C76 C71 N3 119.3(2) . . ?
C72 C71 N3 122.0(2) . . ?
C73 C72 C71 120.2(3) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C74 C73 C72 120.7(3) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C75 C74 C73 119.3(3) . . ?
C75 C74 H74 120.3 . . ?
C73 C74 H74 120.3 . . ?
C74 C75 C76 120.3(3) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C75 C76 C71 120.8(3) . . ?
C75 C76 H76 119.6 . . ?
C71 C76 H76 119.6 . . ?
C23 N1 C11 119.4(2) . . ?
C23 N1 Ir1 114.30(17) . . ?
C11 N1 Ir1 125.97(16) . . ?
C53 N2 C41 119.4(2) . . ?
C53 N2 Ir1 112.97(17) . . ?
C41 N2 Ir1 127.32(16) . . ?
C2 N3 C71 116.5(2) . . ?
C2 N3 Ir1 123.20(17) . . ?
C71 N3 Ir1 119.80(16) . . ?
Cl1S C1S Cl2S 111.19(17) . . ?
Cl1S C1S H1S1 109.4 . . ?
Cl2S C1S H1S1 109.4 . . ?
Cl1S C1S H1S2 109.4 . . ?
Cl2S C1S H1S2 109.4 . . ?
H1S1 C1S H1S2 108.0 . . ?
Cl4S C2S Cl3S 112.42(18) . . ?
Cl4S C2S H2S1 109.1 . . ?
Cl3S C2S H2S1 109.1 . . ?
Cl4S C2S H2S2 109.1 . . ?
Cl3S C2S H2S2 109.1 . . ?
H2S1 C2S H2S2 107.9 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C4S C3S C3S 134(2) . 3_776 ?
C4S C3S H3S1 103.7 . . ?
C3S C3S H3S1 103.7 3_776 . ?
C4S C3S H3S2 103.7 . . ?
C3S C3S H3S2 103.7 3_776 . ?
H3S1 C3S H3S2 105.3 . . ?
C3S C4S C5S 147.9(18) . . ?
C3S C4S H4S1 99.8 . . ?
C5S C4S H4S1 99.8 . . ?
C3S C4S H4S2 99.8 . . ?
C5S C4S H4S2 99.8 . . ?
H4S1 C4S H4S2 104.1 . . ?

_refine_diff_density_max         1.804
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.106


####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2166716'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2022-04-15 deposited with the CCDC.	2022-11-01 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            'C57 H63 Ir N6 O'
_chemical_formula_weight         1040.33

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'
Ir Ir -1.4442 7.9887 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9943(10)
_cell_length_b                   12.8259(11)
_cell_length_c                   17.1312(14)
_cell_angle_alpha                101.4450(10)
_cell_angle_beta                 107.2310(10)
_cell_angle_gamma                98.9100(10)
_cell_volume                     2402.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9693
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.58

_exptl_crystal_description       Block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    2.826
_shelx_estimated_absorpt_T_min   0.321
_shelx_estimated_absorpt_T_max   0.484
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6200
_exptl_absorpt_correction_T_max  0.7456
_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            57884
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.288
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10583
_reflns_number_gt                10186
_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 2018/2 (Sheldrick, 2018)'
_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)+(0.0238P)²+2.4421P] 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         10583
_refine_ls_number_parameters     593
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0178
_refine_ls_wR_factor_ref         0.0490
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.004
_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 0.32310(2) 0.75239(2) 0.18258(2) 0.01284(3) Uani 1 1 d . . . . .
N1 N 0.37313(15) 0.89344(13) 0.15200(11) 0.0155(3) Uani 1 1 d . . . . .
N2 N 0.25167(15) 0.60737(14) 0.19887(11) 0.0158(3) Uani 1 1 d . . . . .
N3 N 0.50427(15) 0.73013(14) 0.23791(11) 0.0182(3) Uani 1 1 d . . . . .
N4 N 0.42479(15) 0.82954(14) 0.31668(11) 0.0172(3) Uani 1 1 d . . . . .
N5 N 0.7365(2) 1.06548(19) 0.12428(18) 0.0420(6) Uani 1 1 d . . . . .
N6 N 0.2377(2) 0.4883(2) 0.44357(14) 0.0412(6) Uani 1 1 d . . . . .
C1 C 0.52143(18) 0.79137(16) 0.31483(13) 0.0171(4) Uani 1 1 d . . . . .
C2 C 0.6294(3) 0.6993(3) 0.1500(2) 0.0470(8) Uani 1 1 d . . . . .
H2A H 0.560538 0.697316 0.101060 0.070 Uiso 1 1 calc R U . . .
H2B H 0.676907 0.649628 0.132372 0.070 Uiso 1 1 calc R U . . .
H2C H 0.679205 0.773833 0.173242 0.070 Uiso 1 1 calc R U . . .
C3 C 0.5852(2) 0.66389(18) 0.21718(14) 0.0221(4) Uani 1 1 d . . . . .
H3 H 0.655554 0.673917 0.269289 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5210(3) 0.5433(2) 0.1846(2) 0.0404(7) Uani 1 1 d . . . . .
H4A H 0.492441 0.520144 0.227805 0.061 Uiso 1 1 calc R U . . .
H4B H 0.576770 0.499630 0.172016 0.061 Uiso 1 1 calc R U . . .
H4C H 0.452680 0.532712 0.132980 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3300(3) 0.8571(2) 0.42538(19) 0.0439(7) Uani 1 1 d . . . . .
H5A H 0.250815 0.829524 0.381473 0.066 Uiso 1 1 calc R U . . .
H5B H 0.325052 0.912330 0.471997 0.066 Uiso 1 1 calc R U . . .
H5C H 0.357101 0.796561 0.446631 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4188(2) 0.90803(18) 0.38814(14) 0.0220(4) Uani 1 1 d . . . . .
H6 H 0.499986 0.931512 0.432736 0.026 Uiso 1 1 calc R U . . .
C7 C 0.3839(3) 1.0084(2) 0.36218(17) 0.0394(7) Uani 1 1 d . . . . .
H7A H 0.441699 1.040873 0.338581 0.059 Uiso 1 1 calc R U . . .
H7B H 0.384053 1.061834 0.411795 0.059 Uiso 1 1 calc R U . . .
H7C H 0.303609 0.987090 0.319421 0.059 Uiso 1 1 calc R U . . .
C10 C 0.6414(2) 1.04448(19) 0.12553(16) 0.0276(5) Uani 1 1 d . . . . .
C11 C 0.48486(18) 0.92432(17) 0.14862(13) 0.0186(4) Uani 1 1 d . . . . .
H11 H 0.540390 0.879906 0.162581 0.022 Uiso 1 1 calc R U . . .
C12 C 0.52021(19) 1.01670(17) 0.12592(14) 0.0202(4) Uani 1 1 d . . . . .
C13 C 0.4369(2) 1.08151(17) 0.09976(13) 0.0199(4) Uani 1 1 d . . . . .
C14 C 0.4697(2) 1.17812(19) 0.07610(15) 0.0264(5) Uani 1 1 d . . . . .
H14 H 0.550594 1.203838 0.080534 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3854(2) 1.2347(2) 0.04684(16) 0.0311(5) Uani 1 1 d . . . . .
H15 H 0.408633 1.302234 0.034632 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2646(2) 1.1928(2) 0.03489(16) 0.0308(5) Uani 1 1 d . . . . .
H16 H 0.205458 1.229040 0.010076 0.037 Uiso 1 1 calc R U . . .
C17 C 0.2310(2) 1.10002(19) 0.05864(15) 0.0249(5) Uani 1 1 d . . . . .
H17 H 0.148622 1.072521 0.049458 0.030 Uiso 1 1 calc R U . . .
C18 C 0.31717(19) 1.04458(17) 0.09667(13) 0.0184(4) Uani 1 1 d . . . . .
C19 C 0.28977(18) 0.95241(16) 0.12974(12) 0.0161(4) Uani 1 1 d . . . . .
C21 C 0.17243(18) 0.80688(16) 0.16316(12) 0.0153(4) Uani 1 1 d . . . . .
C22 C 0.06686(18) 0.76025(17) 0.17538(13) 0.0188(4) Uani 1 1 d . . . . .
H22 H 0.058815 0.690320 0.186533 0.023 Uiso 1 1 calc R U . . .
C23 C -0.02590(19) 0.81387(19) 0.17155(14) 0.0226(4) Uani 1 1 d . . . . .
H23 H -0.097188 0.779459 0.178384 0.027 Uiso 1 1 calc R U . . .
C24 C -0.01510(19) 0.91777(19) 0.15774(14) 0.0236(4) Uani 1 1 d . . . . .
H24 H -0.077576 0.955251 0.157314 0.028 Uiso 1 1 calc R U . . .
C25 C 0.08671(19) 0.96627(18) 0.14467(14) 0.0210(4) Uani 1 1 d . . . . .
H25 H 0.094855 1.037879 0.136615 0.025 Uiso 1 1 calc R U . . .
C26 C 0.17851(18) 0.91014(16) 0.14321(12) 0.0165(4) Uani 1 1 d . . . . .
C30 C 0.2259(2) 0.49500(19) 0.37646(15) 0.0274(5) Uani 1 1 d . . . . .
C31 C 0.26085(19) 0.59611(17) 0.27730(13) 0.0188(4) Uani 1 1 d . . . . .
H31 H 0.304669 0.656161 0.324703 0.023 Uiso 1 1 calc R U . . .
C32 C 0.20954(19) 0.50175(18) 0.29083(14) 0.0205(4) Uani 1 1 d . . . . .
C33 C 0.13676(19) 0.41269(17) 0.22054(14) 0.0195(4) Uani 1 1 d . . . . .
C34 C 0.0766(2) 0.31607(18) 0.23160(16) 0.0255(5) Uani 1 1 d . . . . .
H34 H 0.088503 0.307202 0.287029 0.031 Uiso 1 1 calc R U . . .
C35 C 0.0012(2) 0.23512(18) 0.16317(17) 0.0274(5) Uani 1 1 d . . . . .
H35 H -0.037153 0.169271 0.170906 0.033 Uiso 1 1 calc R U . . .
C36 C -0.0194(2) 0.24963(18) 0.08155(16) 0.0256(5) Uani 1 1 d . . . . .
H36 H -0.073950 0.194252 0.034278 0.031 Uiso 1 1 calc R U . . .
C37 C 0.03818(19) 0.34262(17) 0.06887(14) 0.0216(4) Uani 1 1 d . . . . .
H37 H 0.021337 0.351374 0.013071 0.026 Uiso 1 1 calc R U . . .
C38 C 0.12257(18) 0.42605(16) 0.13784(13) 0.0174(4) Uani 1 1 d . . . . .
C39 C 0.18982(17) 0.52399(16) 0.12896(13) 0.0156(4) Uani 1 1 d . . . . .
C41 C 0.26308(17) 0.65892(16) 0.06391(13) 0.0159(4) Uani 1 1 d . . . . .
C42 C 0.27989(19) 0.68851(18) -0.00734(14) 0.0204(4) Uani 1 1 d . . . . .
H42 H 0.318016 0.761672 -0.001507 0.025 Uiso 1 1 calc R U . . .
C43 C 0.2425(2) 0.61404(19) -0.08567(14) 0.0235(4) Uani 1 1 d . . . . .
H43 H 0.253734 0.636968 -0.132777 0.028 Uiso 1 1 calc R U . . .
C44 C 0.1883(2) 0.50563(18) -0.09585(14) 0.0239(4) Uani 1 1 d . . . . .
H44 H 0.164089 0.454358 -0.149426 0.029 Uiso 1 1 calc R U . . .
C45 C 0.1701(2) 0.47327(17) -0.02747(14) 0.0211(4) Uani 1 1 d . . . . .
H45 H 0.134975 0.399011 -0.034055 0.025 Uiso 1 1 calc R U . . .
C46 C 0.20296(18) 0.54878(16) 0.05181(13) 0.0164(4) Uani 1 1 d . . . . .
C51 C 0.63432(19) 0.81717(17) 0.39041(13) 0.0195(4) Uani 1 1 d . . . . .
C52 C 0.7213(2) 0.91350(18) 0.40865(14) 0.0233(4) Uani 1 1 d . . . . .
C53 C 0.8204(2) 0.94125(19) 0.48281(15) 0.0265(5) Uani 1 1 d . . . . .
H53 H 0.878870 1.006816 0.495219 0.032 Uiso 1 1 calc R U . . .
C54 C 0.8359(2) 0.8759(2) 0.53891(14) 0.0256(5) Uani 1 1 d . . . . .
C55 C 0.7508(2) 0.7795(2) 0.51864(14) 0.0270(5) Uani 1 1 d . . . . .
H55 H 0.761641 0.732739 0.555566 0.032 Uiso 1 1 calc R U . . .
C56 C 0.6495(2) 0.74889(19) 0.44550(14) 0.0244(5) Uani 1 1 d . . . . .
C57 C 0.7095(2) 0.9887(2) 0.35067(18) 0.0362(6) Uani 1 1 d . . . . .
H57A H 0.760583 1.061304 0.381901 0.054 Uiso 1 1 calc R U . . .
H57B H 0.625805 0.994228 0.329637 0.054 Uiso 1 1 calc R U . . .
H57C H 0.734405 0.959378 0.302816 0.054 Uiso 1 1 calc R U . . .
C58 C 0.9404(2) 0.9106(2) 0.62119(16) 0.0368(6) Uani 1 1 d . . . . .
H58A H 0.999048 0.971990 0.619790 0.055 Uiso 1 1 calc R U . . .
H58B H 0.978374 0.849221 0.628699 0.055 Uiso 1 1 calc R U . . .
H58C H 0.911604 0.933139 0.668376 0.055 Uiso 1 1 calc R U . . .
C59 C 0.5587(3) 0.6441(2) 0.42846(18) 0.0396(7) Uani 1 1 d . . . . .
H59A H 0.495806 0.659791 0.451640 0.059 Uiso 1 1 calc R U . . .
H59B H 0.598473 0.592819 0.455387 0.059 Uiso 1 1 calc R U . . .
H59C H 0.522936 0.611749 0.367288 0.059 Uiso 1 1 calc R U . . .
O1S O -0.0933(3) 0.65735(18) 0.29622(14) 0.0596(7) Uani 1 1 d . . . . .
C1S C -0.0421(3) 0.7521(3) 0.36387(19) 0.0474(7) Uani 1 1 d . . . . .
H1S1 H -0.105373 0.787070 0.375688 0.057 Uiso 1 1 calc R U . . .
H1S2 H 0.013347 0.805168 0.349971 0.057 Uiso 1 1 calc R U . . .
C2S C 0.0247(3) 0.7164(3) 0.4390(2) 0.0491(8) Uani 1 1 d . . . . .
H2S1 H 0.027473 0.765156 0.492537 0.059 Uiso 1 1 calc R U . . .
H2S2 H 0.107474 0.714377 0.440633 0.059 Uiso 1 1 calc R U . . .
C3S C -0.0501(3) 0.6023(3) 0.4237(2) 0.0553(8) Uani 1 1 d . . . . .
H3S1 H 0.000812 0.553519 0.445541 0.066 Uiso 1 1 calc R U . . .
H3S2 H -0.112408 0.604399 0.450728 0.066 Uiso 1 1 calc R U . . .
C4S C -0.1058(4) 0.5652(3) 0.3286(2) 0.0639(10) Uani 1 1 d . . . . .
H4S1 H -0.065102 0.511517 0.305340 0.077 Uiso 1 1 calc R U . . .
H4S2 H -0.191686 0.529767 0.312200 0.077 Uiso 1 1 calc R U . . .
C5S C 0.6042(4) 0.7193(4) 0.7036(3) 0.0795(13) Uani 1 1 d . . . . .
H5S1 H 0.657739 0.699852 0.672366 0.119 Uiso 1 1 calc R U . . .
H5S2 H 0.628739 0.797628 0.731549 0.119 Uiso 1 1 calc R U . . .
H5S3 H 0.608500 0.677697 0.746169 0.119 Uiso 1 1 calc R U . . .
C6S C 0.4795(4) 0.6929(3) 0.6439(3) 0.0686(11) Uani 1 1 d . . . . .
H6S1 H 0.456152 0.614023 0.614935 0.082 Uiso 1 1 calc R U . . .
H6S2 H 0.476376 0.733858 0.600326 0.082 Uiso 1 1 calc R U . . .
C7S C 0.3902(4) 0.7200(3) 0.6861(2) 0.0606(9) Uani 1 1 d . . . . .
H7S1 H 0.395304 0.680546 0.730764 0.073 Uiso 1 1 calc R U . . .
H7S2 H 0.413085 0.799210 0.714131 0.073 Uiso 1 1 calc R U . . .
C8S C 0.2635(4) 0.6923(3) 0.6285(3) 0.0676(10) Uani 1 1 d . . . . .
H8S1 H 0.240645 0.613303 0.599866 0.081 Uiso 1 1 calc R U . . .
H8S2 H 0.257865 0.732665 0.584302 0.081 Uiso 1 1 calc R U . . .
C9S C 0.1739(4) 0.7191(4) 0.6729(3) 0.0757(12) Uani 1 1 d . . . . .
H9S1 H 0.092786 0.698805 0.631185 0.114 Uiso 1 1 calc R U . . .
H9S2 H 0.177140 0.678065 0.715750 0.114 Uiso 1 1 calc R U . . .
H9S3 H 0.194383 0.797589 0.700165 0.114 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 C41 1.997(2) . ?
Ir1 C21 1.998(2) . ?
Ir1 N2 2.0311(17) . ?
Ir1 N1 2.0332(17) . ?
Ir1 N3 2.1865(17) . ?
Ir1 N4 2.1928(17) . ?
N1 C19 1.356(3) . ?
N1 C11 1.359(3) . ?
N2 C31 1.354(3) . ?
N2 C39 1.359(3) . ?
N3 C1 1.332(3) . ?
N3 C3 1.460(3) . ?
N4 C1 1.333(3) . ?
N4 C6 1.450(3) . ?
N5 C10 1.138(3) . ?
N6 C30 1.138(3) . ?
C1 C51 1.507(3) . ?
C2 C3 1.518(4) . ?
C3 C4 1.527(3) . ?
C5 C6 1.523(3) . ?
C6 C7 1.521(3) . ?
C10 C12 1.445(3) . ?
C11 C12 1.364(3) . ?
C12 C13 1.425(3) . ?
C13 C14 1.413(3) . ?
C13 C18 1.423(3) . ?
C14 C15 1.368(4) . ?
C15 C16 1.404(4) . ?
C16 C17 1.373(3) . ?
C17 C18 1.418(3) . ?
C18 C19 1.443(3) . ?
C19 C26 1.461(3) . ?
C21 C22 1.406(3) . ?
C21 C26 1.428(3) . ?
C22 C23 1.388(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.382(3) . ?
C25 C26 1.409(3) . ?
C30 C32 1.443(3) . ?
C31 C32 1.365(3) . ?
C32 C33 1.428(3) . ?
C33 C34 1.411(3) . ?
C33 C38 1.424(3) . ?
C34 C35 1.367(3) . ?
C35 C36 1.401(4) . ?
C36 C37 1.372(3) . ?
C37 C38 1.421(3) . ?
C38 C39 1.444(3) . ?
C39 C46 1.465(3) . ?
C41 C42 1.407(3) . ?
C41 C46 1.428(3) . ?
C42 C43 1.384(3) . ?
C43 C44 1.394(3) . ?
C44 C45 1.381(3) . ?
C45 C46 1.407(3) . ?
C51 C56 1.402(3) . ?
C51 C52 1.403(3) . ?
C52 C53 1.396(3) . ?
C52 C57 1.508(3) . ?
C53 C54 1.386(3) . ?
C54 C55 1.386(3) . ?
C54 C58 1.513(3) . ?
C55 C56 1.398(3) . ?
C56 C59 1.510(3) . ?
O1S C4S 1.408(4) . ?
O1S C1S 1.409(4) . ?
C1S C2S 1.498(4) . ?
C2S C3S 1.522(5) . ?
C3S C4S 1.508(5) . ?
C5S C6S 1.482(6) . ?
C6S C7S 1.504(6) . ?
C7S C8S 1.488(6) . ?
C8S C9S 1.533(6) . ?

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
C41 Ir1 C21 91.07(8) . . ?
C41 Ir1 N2 79.02(8) . . ?
C21 Ir1 N2 95.22(7) . . ?
C41 Ir1 N1 95.19(7) . . ?
C21 Ir1 N1 79.12(7) . . ?
N2 Ir1 N1 171.91(6) . . ?
C41 Ir1 N3 105.36(7) . . ?
C21 Ir1 N3 163.35(7) . . ?
N2 Ir1 N3 90.67(7) . . ?
N1 Ir1 N3 96.36(7) . . ?
C41 Ir1 N4 164.93(7) . . ?
C21 Ir1 N4 103.67(7) . . ?
N2 Ir1 N4 96.27(7) . . ?
N1 Ir1 N4 90.72(7) . . ?
N3 Ir1 N4 60.12(7) . . ?
C19 N1 C11 120.70(17) . . ?
C19 N1 Ir1 118.26(13) . . ?
C11 N1 Ir1 120.90(14) . . ?
C31 N2 C39 121.07(17) . . ?
C31 N2 Ir1 120.55(14) . . ?
C39 N2 Ir1 118.31(13) . . ?
C1 N3 C3 124.67(18) . . ?
C1 N3 Ir1 94.68(13) . . ?
C3 N3 Ir1 139.87(14) . . ?
C1 N4 C6 124.60(18) . . ?
C1 N4 Ir1 94.38(13) . . ?
C6 N4 Ir1 140.36(14) . . ?
N3 C1 N4 110.81(18) . . ?
N3 C1 C51 125.79(19) . . ?
N4 C1 C51 123.39(18) . . ?
N3 C3 C2 110.14(18) . . ?
N3 C3 C4 110.29(19) . . ?
C2 C3 C4 109.3(2) . . ?
N4 C6 C7 110.69(19) . . ?
N4 C6 C5 110.94(19) . . ?
C7 C6 C5 110.0(2) . . ?
N5 C10 C12 179.2(3) . . ?
N1 C11 C12 122.43(19) . . ?
C11 C12 C13 120.11(19) . . ?
C11 C12 C10 118.8(2) . . ?
C13 C12 C10 121.1(2) . . ?
C14 C13 C18 120.4(2) . . ?
C14 C13 C12 122.0(2) . . ?
C18 C13 C12 117.53(19) . . ?
C15 C14 C13 120.2(2) . . ?
C14 C15 C16 119.8(2) . . ?
C17 C16 C15 120.8(2) . . ?
C16 C17 C18 121.0(2) . . ?
C17 C18 C13 117.05(19) . . ?
C17 C18 C19 124.0(2) . . ?
C13 C18 C19 118.88(19) . . ?
N1 C19 C18 119.70(18) . . ?
N1 C19 C26 112.25(17) . . ?
C18 C19 C26 128.04(18) . . ?
C22 C21 C26 117.19(18) . . ?
C22 C21 Ir1 126.95(15) . . ?
C26 C21 Ir1 115.51(14) . . ?
C23 C22 C21 121.6(2) . . ?
C22 C23 C24 120.4(2) . . ?
C25 C24 C23 119.9(2) . . ?
C24 C25 C26 120.4(2) . . ?
C25 C26 C21 120.20(19) . . ?
C25 C26 C19 125.50(19) . . ?
C21 C26 C19 114.08(17) . . ?
N6 C30 C32 179.1(3) . . ?
N2 C31 C32 122.48(19) . . ?
C31 C32 C33 119.91(19) . . ?
C31 C32 C30 119.3(2) . . ?
C33 C32 C30 120.78(19) . . ?
C34 C33 C38 120.5(2) . . ?
C34 C33 C32 121.8(2) . . ?
C38 C33 C32 117.68(18) . . ?
C35 C34 C33 120.5(2) . . ?
C34 C35 C36 119.7(2) . . ?
C37 C36 C35 121.0(2) . . ?
C36 C37 C38 121.1(2) . . ?
C37 C38 C33 116.92(19) . . ?
C37 C38 C39 124.12(19) . . ?
C33 C38 C39 118.91(18) . . ?
N2 C39 C38 119.35(18) . . ?
N2 C39 C46 112.09(17) . . ?
C38 C39 C46 128.55(18) . . ?
C42 C41 C46 117.16(19) . . ?
C42 C41 Ir1 126.85(15) . . ?
C46 C41 Ir1 115.89(14) . . ?
C43 C42 C41 121.9(2) . . ?
C42 C43 C44 120.4(2) . . ?
C45 C44 C43 119.5(2) . . ?
C44 C45 C46 120.9(2) . . ?
C45 C46 C41 119.99(19) . . ?
C45 C46 C39 125.89(19) . . ?
C41 C46 C39 113.94(17) . . ?
C56 C51 C52 119.7(2) . . ?
C56 C51 C1 120.35(19) . . ?
C52 C51 C1 119.79(19) . . ?
C53 C52 C51 119.2(2) . . ?
C53 C52 C57 119.2(2) . . ?
C51 C52 C57 121.6(2) . . ?
C54 C53 C52 121.9(2) . . ?
C55 C54 C53 118.1(2) . . ?
C55 C54 C58 120.9(2) . . ?
C53 C54 C58 121.0(2) . . ?
C54 C55 C56 122.0(2) . . ?
C55 C56 C51 119.0(2) . . ?
C55 C56 C59 119.2(2) . . ?
C51 C56 C59 121.7(2) . . ?
C4S O1S C1S 109.3(2) . . ?
O1S C1S C2S 106.7(3) . . ?
C1S C2S C3S 102.3(3) . . ?
C4S C3S C2S 103.2(3) . . ?
O1S C4S C3S 108.3(3) . . ?
C5S C6S C7S 113.4(4) . . ?
C8S C7S C6S 114.9(3) . . ?
C7S C8S C9S 114.1(3) . . ?

_refine_diff_density_max         1.056
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.072





