# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_Ir(piq)2pbi
_database_code_depnum_ccdc_archive 'CCDC 2128016'
loop_
_audit_author_name
_audit_author_address
'Yiping Han '
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2021-12-12 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_audit_creation_date             2021-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H28 Ir N5'
_chemical_formula_sum            'C42 H29 Ir N5'
_chemical_formula_weight         795.90
_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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.4774(17)
_cell_length_b                   10.4809(5)
_cell_length_c                   19.2732(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.6730(10)
_cell_angle_gamma                90
_cell_volume                     6945.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.778
_cell_measurement_theta_min      2.696
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.724
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29612
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        63.808
_diffrn_reflns_theta_max         63.808
_diffrn_reflns_theta_min         4.410
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5552
_reflns_number_total             5722
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.048
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.080
_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)+(0.0362P)²+27.8133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0731
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C30(H30), C20(H20), C17(H17), C32(H32), C5(H5), C2(H2), C14(H14),
 C25(H25), C39(H39), C3(H3), C24(H24), C12(H12), C29(H29), C35(H35), C19(H19),
 C4(H4), C40(H40), C27(H27), C42(H42), C41(H41), C33(H33), C26(H26), C11(H11),
 C18(H18), C34(H34), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.60020(2) 0.37483(2) 0.62584(2) 0.01346(7) Uani 1 1 d . . . . .
N1 N 0.64693(7) 0.4907(3) 0.68415(16) 0.0162(6) Uani 1 1 d . . . . .
N2 N 0.55198(7) 0.2626(3) 0.57894(15) 0.0139(6) Uani 1 1 d . . . . .
N5 N 0.59192(7) 0.4698(3) 0.51924(15) 0.0167(6) Uani 1 1 d . . . . .
N3 N 0.62794(7) 0.2524(3) 0.57828(16) 0.0171(6) Uani 1 1 d . . . . .
C15 C 0.68194(10) 0.4675(4) 0.6836(2) 0.0278(8) Uani 1 1 d . . . . .
H15 H 0.683783 0.399683 0.652663 0.033 Uiso 1 1 calc R . . . .
C6 C 0.60243(10) 0.6038(3) 0.71340(19) 0.0169(7) Uani 1 1 d . . . . .
C30 C 0.52444(9) 0.2744(3) 0.50341(19) 0.0184(7) Uani 1 1 d . . . . .
H30 H 0.529154 0.331763 0.470432 0.022 Uiso 1 1 calc R . . . .
N4 N 0.64530(8) 0.2130(3) 0.48123(17) 0.0246(7) Uani 1 1 d . . . . .
C21 C 0.58055(9) 0.1698(3) 0.70307(19) 0.0169(7) Uani 1 1 d . . . . .
C23 C 0.50952(10) 0.1172(3) 0.6018(2) 0.0186(7) Uani 1 1 d . . . . .
C20 C 0.58792(11) 0.0696(4) 0.7559(2) 0.0255(8) Uani 1 1 d . . . . .
H20 H 0.569802 0.001569 0.743504 0.031 Uiso 1 1 calc R . . . .
C7 C 0.64286(9) 0.5863(3) 0.72667(19) 0.0172(7) Uani 1 1 d . . . . .
C17 C 0.64244(10) 0.2621(4) 0.7890(2) 0.0255(8) Uani 1 1 d . . . . .
H17 H 0.661546 0.326926 0.801047 0.031 Uiso 1 1 calc R . . . .
C22 C 0.54643(9) 0.1803(3) 0.62672(18) 0.0150(7) Uani 1 1 d . . . . .
C32 C 0.65806(10) 0.0539(4) 0.6575(2) 0.0270(8) Uani 1 1 d . . . . .
H32 H 0.650587 0.069150 0.697500 0.032 Uiso 1 1 calc R . . . .
C28 C 0.48174(10) 0.1274(3) 0.5222(2) 0.0185(7) Uani 1 1 d . . . . .
C5 C 0.58803(10) 0.7076(3) 0.7391(2) 0.0223(7) Uani 1 1 d . . . . .
H5 H 0.604613 0.777369 0.764679 0.027 Uiso 1 1 calc R . . . .
C13 C 0.71273(11) 0.6328(3) 0.7770(2) 0.0238(8) Uani 1 1 d . . . . .
C16 C 0.57680(9) 0.5054(3) 0.66772(18) 0.0166(7) Uani 1 1 d . . . . .
C1 C 0.60932(9) 0.2645(3) 0.71704(18) 0.0172(7) Uani 1 1 d . . . . .
C31 C 0.64830(10) 0.1391(3) 0.5955(2) 0.0200(8) Uani 1 1 d . . . . .
C2 C 0.53820(9) 0.5112(3) 0.65714(19) 0.0179(7) Uani 1 1 d . . . . .
H2 H 0.520583 0.445840 0.627967 0.021 Uiso 1 1 calc R . . . .
C14 C 0.71378(10) 0.5385(4) 0.7258(2) 0.0290(9) Uani 1 1 d . . . . .
H14 H 0.737008 0.524929 0.720941 0.035 Uiso 1 1 calc R . . . .
C25 C 0.46340(11) -0.0095(4) 0.6249(2) 0.0287(8) Uani 1 1 d . . . . .
H25 H 0.456701 -0.054964 0.659774 0.034 Uiso 1 1 calc R . . . .
C39 C 0.60562(11) 0.4625(4) 0.4093(2) 0.0284(8) Uani 1 1 d . . . . .
H39 H 0.616930 0.419378 0.381086 0.034 Uiso 1 1 calc R . . . .
C36 C 0.65897(11) 0.1162(3) 0.5348(2) 0.0250(8) Uani 1 1 d . . . . .
C8 C 0.67713(10) 0.6550(3) 0.7810(2) 0.0206(7) Uani 1 1 d . . . . .
C3 C 0.52489(11) 0.6085(4) 0.6876(2) 0.0237(8) Uani 1 1 d . . . . .
H3 H 0.499004 0.607100 0.681657 0.028 Uiso 1 1 calc R . . . .
C24 C 0.49834(10) 0.0507(4) 0.6523(2) 0.0241(8) Uani 1 1 d . . . . .
H24 H 0.515490 0.048071 0.706336 0.029 Uiso 1 1 calc R . . . .
C12 C 0.74676(11) 0.6989(4) 0.8273(2) 0.0343(9) Uani 1 1 d . . . . .
H12 H 0.770113 0.687237 0.822640 0.041 Uiso 1 1 calc R . . . .
C29 C 0.49080(9) 0.2077(3) 0.47380(19) 0.0184(7) Uani 1 1 d . . . . .
H29 H 0.473200 0.214807 0.420226 0.022 Uiso 1 1 calc R . . . .
C35 C 0.68006(12) 0.0069(4) 0.5367(2) 0.0374(10) Uani 1 1 d . . . . .
H35 H 0.687428 -0.010203 0.496728 0.045 Uiso 1 1 calc R . . . .
C19 C 0.62124(11) 0.0686(4) 0.8258(2) 0.0292(8) Uani 1 1 d . . . . .
H19 H 0.625820 0.000958 0.861685 0.035 Uiso 1 1 calc R . . . .
C4 C 0.54971(11) 0.7082(4) 0.7270(2) 0.0262(8) Uani 1 1 d . . . . .
H4 H 0.540357 0.777356 0.745789 0.031 Uiso 1 1 calc R . . . .
C37 C 0.62717(9) 0.2900(3) 0.51037(19) 0.0196(7) Uani 1 1 d . . . . .
C40 C 0.58678(12) 0.5776(4) 0.3828(2) 0.0328(9) Uani 1 1 d . . . . .
H40 H 0.584839 0.614045 0.336037 0.039 Uiso 1 1 calc R . . . .
C27 C 0.44568(10) 0.0632(3) 0.4955(2) 0.0231(8) Uani 1 1 d . . . . .
H27 H 0.427457 0.068235 0.442201 0.028 Uiso 1 1 calc R . . . .
C38 C 0.60796(9) 0.4100(3) 0.47742(19) 0.0182(7) Uani 1 1 d . . . . .
C42 C 0.57421(10) 0.5824(4) 0.4932(2) 0.0234(8) Uani 1 1 d . . . . .
H42 H 0.563527 0.625392 0.522577 0.028 Uiso 1 1 calc R . . . .
C41 C 0.57077(13) 0.6389(4) 0.4253(2) 0.0321(9) Uani 1 1 d . . . . .
H41 H 0.557692 0.718186 0.408364 0.038 Uiso 1 1 calc R . . . .
C33 C 0.67893(12) -0.0529(4) 0.6579(3) 0.0366(10) Uani 1 1 d . . . . .
H33 H 0.686068 -0.112500 0.699163 0.044 Uiso 1 1 calc R . . . .
C26 C 0.43684(10) -0.0055(4) 0.5450(2) 0.0274(8) Uani 1 1 d . . . . .
H26 H 0.412933 -0.050651 0.526208 0.033 Uiso 1 1 calc R . . . .
C11 C 0.74631(12) 0.7791(5) 0.8822(3) 0.0434(11) Uani 1 1 d . . . . .
H11 H 0.769206 0.824052 0.915477 0.052 Uiso 1 1 calc R . . . .
C18 C 0.64793(12) 0.1670(4) 0.8431(2) 0.0329(9) Uani 1 1 d . . . . .
H18 H 0.670123 0.169361 0.892357 0.039 Uiso 1 1 calc R . . . .
C34 C 0.68992(13) -0.0760(4) 0.5987(3) 0.0435(11) Uani 1 1 d . . . . .
H34 H 0.704521 -0.150428 0.601291 0.052 Uiso 1 1 calc R . . . .
C9 C 0.67820(11) 0.7356(4) 0.8404(2) 0.0318(9) Uani 1 1 d . . . . .
H9 H 0.655241 0.748606 0.846370 0.038 Uiso 1 1 calc R . . . .
C10 C 0.71189(13) 0.7953(5) 0.8896(3) 0.0426(11) Uani 1 1 d . . . . .
H10 H 0.712041 0.848786 0.929585 0.051 Uiso 1 1 calc R . . . .


_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 2.039(3) . ?
Ir1 N2 2.034(3) . ?
Ir1 N5 2.174(3) . ?
Ir1 N3 2.122(3) . ?
Ir1 C16 1.997(3) . ?
Ir1 C1 1.999(3) . ?
N1 C15 1.374(4) . ?
N1 C7 1.347(5) . ?
N2 C30 1.368(4) . ?
N2 C22 1.347(4) . ?
N5 C38 1.367(4) . ?
N5 C42 1.343(5) . ?
N3 C31 1.379(4) . ?
N3 C37 1.354(4) . ?
C15 C14 1.350(5) . ?
C6 C7 1.471(5) . ?
C6 C5 1.407(5) . ?
C6 C16 1.426(5) . ?
C30 C29 1.351(5) . ?
N4 C36 1.374(5) . ?
N4 C37 1.343(4) . ?
C21 C20 1.399(5) . ?
C21 C22 1.472(4) . ?
C21 C1 1.420(5) . ?
C23 C22 1.440(5) . ?
C23 C28 1.426(5) . ?
C23 C24 1.413(5) . ?
C20 C19 1.381(5) . ?
C7 C8 1.454(5) . ?
C17 C1 1.400(5) . ?
C17 C18 1.389(6) . ?
C32 C31 1.400(5) . ?
C32 C33 1.375(6) . ?
C28 C29 1.411(5) . ?
C28 C27 1.415(5) . ?
C5 C4 1.386(5) . ?
C13 C14 1.410(6) . ?
C13 C8 1.426(5) . ?
C13 C12 1.413(5) . ?
C16 C2 1.407(5) . ?
C31 C36 1.423(6) . ?
C2 C3 1.385(5) . ?
C25 C24 1.359(5) . ?
C25 C26 1.415(5) . ?
C39 C40 1.382(6) . ?
C39 C38 1.388(5) . ?
C36 C35 1.395(5) . ?
C8 C9 1.409(5) . ?
C3 C4 1.389(6) . ?
C12 C11 1.357(6) . ?
C35 C34 1.385(7) . ?
C19 C18 1.387(6) . ?
C37 C38 1.453(5) . ?
C40 C41 1.386(6) . ?
C27 C26 1.355(5) . ?
C42 C41 1.386(6) . ?
C33 C34 1.403(7) . ?
C11 C10 1.405(6) . ?
C9 C10 1.367(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
N1 Ir1 N5 88.11(10) . . ?
N1 Ir1 N3 96.21(10) . . ?
N2 Ir1 N1 172.86(10) . . ?
N2 Ir1 N5 97.31(10) . . ?
N2 Ir1 N3 89.64(10) . . ?
N3 Ir1 N5 75.95(10) . . ?
C16 Ir1 N1 79.35(12) . . ?
C16 Ir1 N2 95.11(12) . . ?
C16 Ir1 N5 99.61(12) . . ?
C16 Ir1 N3 173.91(12) . . ?
C16 Ir1 C1 88.51(13) . . ?
C1 Ir1 N1 95.54(12) . . ?
C1 Ir1 N2 79.71(12) . . ?
C1 Ir1 N5 171.61(12) . . ?
C1 Ir1 N3 96.10(12) . . ?
C15 N1 Ir1 121.0(2) . . ?
C7 N1 Ir1 117.6(2) . . ?
C7 N1 C15 121.3(3) . . ?
C30 N2 Ir1 122.5(2) . . ?
C22 N2 Ir1 117.3(2) . . ?
C22 N2 C30 120.0(3) . . ?
C38 N5 Ir1 115.7(2) . . ?
C42 N5 Ir1 126.2(2) . . ?
C42 N5 C38 118.0(3) . . ?
C31 N3 Ir1 139.3(2) . . ?
C37 N3 Ir1 116.4(2) . . ?
C37 N3 C31 104.3(3) . . ?
C14 C15 N1 121.7(3) . . ?
C5 C6 C7 126.0(3) . . ?
C5 C6 C16 120.3(3) . . ?
C16 C6 C7 113.6(3) . . ?
C29 C30 N2 122.7(3) . . ?
C37 N4 C36 103.0(3) . . ?
C20 C21 C22 125.6(3) . . ?
C20 C21 C1 120.0(3) . . ?
C1 C21 C22 114.0(3) . . ?
C28 C23 C22 118.4(3) . . ?
C24 C23 C22 123.8(3) . . ?
C24 C23 C28 117.7(3) . . ?
C19 C20 C21 120.8(3) . . ?
N1 C7 C6 113.0(3) . . ?
N1 C7 C8 119.4(3) . . ?
C8 C7 C6 127.6(3) . . ?
C18 C17 C1 121.4(3) . . ?
N2 C22 C21 112.8(3) . . ?
N2 C22 C23 120.1(3) . . ?
C23 C22 C21 127.1(3) . . ?
C33 C32 C31 117.1(4) . . ?
C29 C28 C23 117.9(3) . . ?
C29 C28 C27 122.4(3) . . ?
C27 C28 C23 119.7(3) . . ?
C4 C5 C6 120.1(3) . . ?
C14 C13 C8 118.9(3) . . ?
C14 C13 C12 121.0(4) . . ?
C12 C13 C8 120.0(4) . . ?
C6 C16 Ir1 115.7(2) . . ?
C2 C16 Ir1 127.5(3) . . ?
C2 C16 C6 116.8(3) . . ?
C21 C1 Ir1 115.1(2) . . ?
C17 C1 Ir1 127.1(3) . . ?
C17 C1 C21 117.4(3) . . ?
N3 C31 C32 131.4(3) . . ?
N3 C31 C36 106.8(3) . . ?
C32 C31 C36 121.8(3) . . ?
C3 C2 C16 122.5(3) . . ?
C15 C14 C13 120.3(3) . . ?
C24 C25 C26 121.0(3) . . ?
C40 C39 C38 119.8(3) . . ?
N4 C36 C31 109.8(3) . . ?
N4 C36 C35 130.4(4) . . ?
C35 C36 C31 119.8(4) . . ?
C13 C8 C7 117.5(3) . . ?
C9 C8 C7 124.7(3) . . ?
C9 C8 C13 117.7(3) . . ?
C2 C3 C4 119.4(3) . . ?
C25 C24 C23 120.9(3) . . ?
C11 C12 C13 120.4(4) . . ?
C30 C29 C28 120.2(3) . . ?
C34 C35 C36 117.9(4) . . ?
C20 C19 C18 119.5(4) . . ?
C5 C4 C3 120.5(3) . . ?
N3 C37 C38 117.4(3) . . ?
N4 C37 N3 116.1(3) . . ?
N4 C37 C38 126.5(3) . . ?
C39 C40 C41 119.0(4) . . ?
C26 C27 C28 120.8(3) . . ?
N5 C38 C39 121.4(3) . . ?
N5 C38 C37 114.5(3) . . ?
C39 C38 C37 124.1(3) . . ?
N5 C42 C41 123.1(3) . . ?
C40 C41 C42 118.7(4) . . ?
C32 C33 C34 121.6(4) . . ?
C27 C26 C25 119.7(3) . . ?
C12 C11 C10 119.8(4) . . ?
C19 C18 C17 120.4(3) . . ?
C35 C34 C33 121.8(4) . . ?
C10 C9 C8 120.7(4) . . ?
C9 C10 C11 121.2(4) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
8 2 2 16.029
0 2 3 11.489
-5 1 4 10.307
-5 1 6 14.545
-2 2 6 16.947

_platon_squeeze_details          
;
TITL 1         C 1 2/c 1    R = 0.05
CELL   38.4774   10.4809   19.2732     90.00    116.67     90.00
SPGR C2/c
# Solvent Accessible Volume =      1017
# Electrons Found in S.A.V. =       296
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.213 0.035 0.449 !       6.87 eA-3
C102 0.756 0.369 0.104 !       5.33 eA-3
C103 0.250 0.250 0.500 !       3.65 eA-3
C104 0.709 0.399 0.014 !       2.78 eA-3
C105 0.232 0.156 0.495 !       2.53 eA-3
Q106 0.945 0.119 0.436 !       1.00 eA-3
Q107 0.854 0.128 0.315 !       0.91 eA-3
Q108 0.101 0.123 0.169 !       0.72 eA-3
C109 0.267 0.475 0.412 !       0.64 eA-3
Q110 0.095 0.126 0.076 !       0.63 eA-3
C111 0.763 0.437 0.057 !       0.62 eA-3
C112 0.805 0.094 0.087 !       0.61 eA-3
C113 0.744 0.102-0.005 !       0.53 eA-3
Q114 0.330 0.403 0.391 !       0.51 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.250 0.000 229 72 ' '
2 0.250 0.250 0.500 229 72 ' '
3 0.750 0.250 0.000 229 72 ' '
4 0.750 -0.250 0.500 229 72 ' '
5 0.000 0.184 0.250 26 2 ' '
6 0.500 0.316 0.750 26 2 ' '
7 0.500 0.684 0.250 26 2 ' '
8 0.000 0.816 0.750 26 2 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ir(pq)2pbi
_database_code_depnum_ccdc_archive 'CCDC 2128017'
loop_
_audit_author_name
_audit_author_address
'Yiping Han '
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2021-12-12 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_audit_creation_date             2021-10-01
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H28 Ir N5'
_chemical_formula_sum            'C42 H28 Ir N5'
_chemical_formula_weight         794.89
_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'

_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                   15.8437(7)
_cell_length_b                   17.0679(7)
_cell_length_c                   17.3454(8)
_cell_angle_alpha                75.672(2)
_cell_angle_beta                 70.044(2)
_cell_angle_gamma                64.469(2)
_cell_volume                     3950.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9637
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.8106
_cell_measurement_theta_min      2.7294
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.790
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       green
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            68833
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        63.898
_diffrn_reflns_theta_max         63.898
_diffrn_reflns_theta_min         2.729
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10629
_reflns_number_total             13021
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.852
_refine_diff_density_min         -2.848
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         13021
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.066
_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)+(0.0685P)²+47.5488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1528
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C11(H11), C13(H13), C1AA(H1AA), C18(H18), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C34(H34), C36(H36), C39(H39), C40(H40), C44(H44), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
  C55(H55), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62),
 C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70),
  C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78),
 C79(H79), C80(H80), C81(H81)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.21091(2) 0.49831(2) 0.17412(2) 0.01430(11) Uani 1 1 d . . . . .
Ir2 Ir 0.54333(2) 0.20621(2) 0.67872(2) 0.01852(11) Uani 1 1 d . . . . .
N5 N 0.2800(4) 0.5902(4) 0.1593(4) 0.0145(14) Uani 1 1 d . . . . .
N6 N 0.5073(5) 0.3404(5) 0.6553(4) 0.0243(16) Uani 1 1 d . . . . .
N2 N 0.2061(5) 0.4837(4) 0.2980(4) 0.0218(16) Uani 1 1 d . . . . .
N8 N 0.5885(5) 0.2144(4) 0.5472(4) 0.0211(15) Uani 1 1 d . . . . .
N7 N 0.5862(6) 0.0711(5) 0.7193(5) 0.0298(18) Uani 1 1 d . . . . .
N4 N 0.0660(5) 0.7734(4) 0.1193(5) 0.0279(18) Uani 1 1 d . . . . .
N9 N 0.5366(6) 0.2421(5) 0.4300(5) 0.0257(17) Uani 1 1 d . . . . .
C0AA C 0.3560(6) 0.3669(5) 0.2519(5) 0.0197(18) Uani 1 1 d . . . . .
C16 C 0.3269(6) 0.3918(5) 0.1788(5) 0.0215(19) Uani 1 1 d . . . . .
C3 C 0.1314(6) 0.6930(5) 0.1372(5) 0.0202(18) Uani 1 1 d . . . . .
C4 C 0.5179(6) 0.2253(5) 0.5107(5) 0.0215(18) Uani 1 1 d . . . . .
C5 C 0.0929(6) 0.3853(6) 0.2724(6) 0.0248(19) Uani 1 1 d . . . . .
H5 H 0.105575 0.388797 0.320876 0.030 Uiso 1 1 calc R . . . .
C6 C 0.2734(6) 0.5217(5) -0.0202(5) 0.0206(18) Uani 1 1 d . . . . .
C7 C 0.4236(6) 0.2809(6) 0.8436(5) 0.0224(19) Uani 1 1 d . . . . .
H7 H 0.418191 0.337324 0.815124 0.027 Uiso 1 1 calc R . . . .
C8 C 0.4313(6) 0.2108(5) 0.5662(6) 0.0247(19) Uani 1 1 d . . . . .
C9 C 0.5831(6) 0.3645(6) 0.6389(5) 0.025(2) Uani 1 1 d . . . . .
C10 C 0.4793(6) 0.2080(6) 0.8004(5) 0.0193(18) Uani 1 1 d . . . . .
C11 C 0.3933(6) 0.3389(5) 0.1141(5) 0.0218(18) Uani 1 1 d . . . . .
H11 H 0.379008 0.352444 0.062293 0.026 Uiso 1 1 calc R . . . .
C12 C 0.4182(6) 0.4070(5) 0.6476(5) 0.0206(18) Uani 1 1 d . . . . .
C13 C 0.3679(6) 0.5674(6) 0.1684(5) 0.0244(19) Uani 1 1 d . . . . .
H13 H 0.402536 0.507763 0.185238 0.029 Uiso 1 1 calc R . . . .
C14 C 0.2292(6) 0.6750(5) 0.1403(5) 0.0215(18) Uani 1 1 d . . . . .
C15 C 0.0068(6) 0.6655(5) 0.1457(5) 0.0206(18) Uani 1 1 d . . . . .
C1AA C 0.5754(7) 0.4514(6) 0.6098(6) 0.030(2) Uani 1 1 d . . . . .
H1AA H 0.629710 0.466193 0.600227 0.036 Uiso 1 1 calc R . . . .
C17 C 0.1315(6) 0.5304(5) 0.3606(5) 0.0211(18) Uani 1 1 d . . . . .
C18 C 0.2447(7) 0.4531(6) 0.6711(6) 0.028(2) Uani 1 1 d . . . . .
H18 H 0.187899 0.439966 0.691928 0.033 Uiso 1 1 calc R . . . .
C19 C 0.4833(7) 0.1265(6) 0.8451(6) 0.029(2) Uani 1 1 d . . . . .
C20 C 0.4103(7) 0.4924(6) 0.6154(6) 0.027(2) Uani 1 1 d . . . . .
C21 C 0.6299(7) 0.2403(5) 0.4061(5) 0.0242(19) Uani 1 1 d . . . . .
C22 C 0.3531(7) 0.1760(6) 0.7015(6) 0.030(2) Uani 1 1 d . . . . .
H22 H 0.351345 0.162863 0.758451 0.036 Uiso 1 1 calc R . . . .
C23 C 0.3489(6) 0.5450(5) -0.0191(6) 0.0236(19) Uani 1 1 d . . . . .
H23 H 0.361031 0.541492 0.031843 0.028 Uiso 1 1 calc R . . . .
C24 C 0.7560(7) 0.2124(6) 0.4732(6) 0.029(2) Uani 1 1 d . . . . .
H24 H 0.777648 0.200458 0.521124 0.035 Uiso 1 1 calc R . . . .
C25 C 0.5022(7) 0.2481(6) 0.1983(6) 0.029(2) Uani 1 1 d . . . . .
H25 H 0.560688 0.200670 0.204420 0.034 Uiso 1 1 calc R . . . .
C26 C -0.1475(6) 0.6888(6) 0.1385(6) 0.031(2) Uani 1 1 d . . . . .
H26 H -0.195241 0.666500 0.144418 0.037 Uiso 1 1 calc R . . . .
C27 C 0.4114(6) 0.6273(6) 0.1543(6) 0.026(2) Uani 1 1 d . . . . .
H27 H 0.475182 0.608501 0.159654 0.032 Uiso 1 1 calc R . . . .
C28 C 0.2807(7) 0.1731(6) 0.6782(6) 0.032(2) Uani 1 1 d . . . . .
H28 H 0.228215 0.160785 0.718230 0.038 Uiso 1 1 calc R . . . .
C29 C 0.2862(6) 0.4195(5) 0.3169(5) 0.0229(19) Uani 1 1 d . . . . .
C30 C 0.1878(7) 0.4981(7) -0.0994(6) 0.032(2) Uani 1 1 d . . . . .
H30 H 0.173537 0.503985 -0.149939 0.039 Uiso 1 1 calc R . . . .
C31 C -0.0602(6) 0.6315(6) 0.1541(5) 0.026(2) Uani 1 1 d . . . . .
H31 H -0.047190 0.570871 0.169900 0.031 Uiso 1 1 calc R . . . .
C32 C 0.4912(7) 0.5146(6) 0.5951(6) 0.031(2) Uani 1 1 d . . . . .
H32 H 0.487688 0.572173 0.571748 0.038 Uiso 1 1 calc R . . . .
C33 C 0.1562(6) 0.4591(5) 0.0482(5) 0.0218(18) Uani 1 1 d . . . . .
C34 C 0.2291(7) 0.4534(6) 0.4577(6) 0.031(2) Uani 1 1 d . . . . .
H34 H 0.238119 0.444183 0.511122 0.037 Uiso 1 1 calc R . . . .
C35 C 0.6703(6) 0.2946(6) 0.6578(5) 0.0247(19) Uani 1 1 d . . . . .
C36 C 0.7419(7) 0.1456(6) 0.7093(7) 0.035(2) Uani 1 1 d . . . . .
H36 H 0.739043 0.089648 0.730982 0.043 Uiso 1 1 calc R . . . .
C37 C 0.6504(7) 0.0030(6) 0.6724(7) 0.035(2) Uani 1 1 d . . . . .
C38 C -0.0142(7) 0.7555(6) 0.1232(6) 0.026(2) Uani 1 1 d . . . . .
C39 C 0.4770(6) 0.2692(6) 0.1240(6) 0.031(2) Uani 1 1 d . . . . .
H39 H 0.518072 0.235205 0.079796 0.037 Uiso 1 1 calc R . . . .
C40 C 0.0355(7) 0.3408(6) 0.2781(6) 0.034(2) Uani 1 1 d . . . . .
H40 H 0.010222 0.313473 0.330333 0.041 Uiso 1 1 calc R . . . .
C41 C 0.1433(6) 0.5161(6) 0.4413(5) 0.0236(19) Uani 1 1 d . . . . .
C42 C 0.1103(6) 0.4203(6) 0.1249(6) 0.0232(19) Uani 1 1 d . . . . .
C43 C 0.5441(7) 0.0520(6) 0.7996(6) 0.026(2) Uani 1 1 d . . . . .
C44 C 0.4422(6) 0.2959(6) 0.2619(6) 0.027(2) Uani 1 1 d . . . . .
H44 H 0.458221 0.281624 0.312943 0.033 Uiso 1 1 calc R . . . .
C45 C 0.4037(7) 0.5722(6) -0.0908(6) 0.032(2) Uani 1 1 d . . . . .
H45 H 0.453743 0.587720 -0.088985 0.038 Uiso 1 1 calc R . . . .
C46 C 0.3618(6) 0.2083(5) 0.5370(6) 0.028(2) Uani 1 1 d . . . . .
H46 H 0.366125 0.219768 0.479610 0.033 Uiso 1 1 calc R . . . .
C47 C 0.3191(8) 0.5580(6) 0.6079(6) 0.034(2) Uani 1 1 d . . . . .
H47 H 0.314442 0.615761 0.584220 0.041 Uiso 1 1 calc R . . . .
C48 C 0.3597(7) 0.7146(6) 0.1324(6) 0.033(2) Uani 1 1 d . . . . .
H48 H 0.387174 0.757030 0.122439 0.040 Uiso 1 1 calc R . . . .
C49 C 0.3757(7) 0.2731(7) 0.9273(6) 0.034(2) Uani 1 1 d . . . . .
H49 H 0.339917 0.323734 0.955387 0.041 Uiso 1 1 calc R . . . .
C50 C 0.0520(7) 0.3750(7) 0.1325(7) 0.035(2) Uani 1 1 d . . . . .
H50 H 0.037942 0.371235 0.084809 0.042 Uiso 1 1 calc R . . . .
C51 C -0.0309(8) 0.6346(7) 0.4051(6) 0.040(3) Uani 1 1 d . . . . .
H51 H -0.090421 0.674202 0.393277 0.048 Uiso 1 1 calc R . . . .
C52 C 0.6931(8) 0.2487(7) 0.3282(6) 0.040(3) Uani 1 1 d . . . . .
H52 H 0.672663 0.261122 0.279461 0.047 Uiso 1 1 calc R . . . .
C53 C 0.2998(7) 0.4056(6) 0.3981(5) 0.025(2) Uani 1 1 d . . . . .
H53 H 0.358364 0.362964 0.409650 0.031 Uiso 1 1 calc R . . . .
C54 C 0.3883(7) 0.5781(6) -0.1679(6) 0.031(2) Uani 1 1 d . . . . .
H54 H 0.426002 0.599284 -0.217184 0.037 Uiso 1 1 calc R . . . .
C55 C 0.8169(7) 0.2205(6) 0.3943(6) 0.036(2) Uani 1 1 d . . . . .
H55 H 0.881429 0.213698 0.388763 0.043 Uiso 1 1 calc R . . . .
C56 C 0.6624(6) 0.2226(5) 0.4789(6) 0.027(2) Uani 1 1 d . . . . .
C57 C -0.1022(7) 0.8135(7) 0.1077(6) 0.032(2) Uani 1 1 d . . . . .
H57 H -0.116180 0.874388 0.093187 0.039 Uiso 1 1 calc R . . . .
C58 C 0.2670(7) 0.7387(6) 0.1252(6) 0.031(2) Uani 1 1 d . . . . .
H58 H 0.229906 0.798128 0.110053 0.037 Uiso 1 1 calc R . . . .
C59 C 0.4335(8) 0.1187(7) 0.9296(7) 0.043(3) Uani 1 1 d . . . . .
H59 H 0.436769 0.062876 0.958741 0.052 Uiso 1 1 calc R . . . .
C60 C 0.2855(7) 0.1886(6) 0.5938(6) 0.032(2) Uani 1 1 d . . . . .
H60 H 0.236761 0.185555 0.575798 0.038 Uiso 1 1 calc R . . . .
C61 C 0.0659(8) 0.5660(7) 0.5017(6) 0.036(2) Uani 1 1 d . . . . .
H61 H 0.073472 0.559423 0.555214 0.043 Uiso 1 1 calc R . . . .
C62 C 0.3331(6) 0.3884(6) 0.6770(5) 0.0254(19) Uani 1 1 d . . . . .
H62 H 0.336854 0.330967 0.700969 0.031 Uiso 1 1 calc R . . . .
C63 C 0.3188(7) 0.5532(6) -0.1705(6) 0.036(2) Uani 1 1 d . . . . .
H63 H 0.309882 0.555025 -0.222463 0.043 Uiso 1 1 calc R . . . .
C64 C 0.3801(7) 0.1925(7) 0.9695(6) 0.040(3) Uani 1 1 d . . . . .
H64 H 0.346112 0.187627 1.026250 0.048 Uiso 1 1 calc R . . . .
C65 C -0.1688(7) 0.7775(7) 0.1146(6) 0.035(2) Uani 1 1 d . . . . .
H65 H -0.229250 0.814014 0.102889 0.042 Uiso 1 1 calc R . . . .
C66 C 0.0434(7) 0.5885(6) 0.3451(6) 0.030(2) Uani 1 1 d . . . . .
H66 H 0.034896 0.596137 0.291757 0.036 Uiso 1 1 calc R . . . .
C67 C 0.2375(7) 0.5379(6) 0.6350(6) 0.034(2) Uani 1 1 d . . . . .
H67 H 0.176671 0.581331 0.629107 0.041 Uiso 1 1 calc R . . . .
C68 C -0.0191(8) 0.6232(7) 0.4851(6) 0.037(2) Uani 1 1 d . . . . .
H68 H -0.070474 0.655605 0.526945 0.045 Uiso 1 1 calc R . . . .
C69 C 0.1385(7) 0.4639(7) -0.0273(6) 0.037(2) Uani 1 1 d . . . . .
H69 H 0.092013 0.443290 -0.028427 0.044 Uiso 1 1 calc R . . . .
C70 C 0.0143(8) 0.3355(7) 0.2083(7) 0.042(3) Uani 1 1 d . . . . .
H70 H -0.025572 0.305066 0.212773 0.051 Uiso 1 1 calc R . . . .
C71 C 0.7536(8) 0.3069(7) 0.6489(7) 0.040(3) Uani 1 1 d . . . . .
H71 H 0.757046 0.362691 0.627569 0.048 Uiso 1 1 calc R . . . .
C72 C 0.7861(8) 0.2384(7) 0.3236(6) 0.042(3) Uani 1 1 d . . . . .
H72 H 0.829826 0.243571 0.270956 0.050 Uiso 1 1 calc R . . . .
C73 C 0.6669(8) -0.0845(6) 0.7062(7) 0.044(3) Uani 1 1 d . . . . .
C74 C 0.8267(8) 0.1583(8) 0.7007(7) 0.043(3) Uani 1 1 d . . . . .
H74 H 0.880752 0.111058 0.715579 0.051 Uiso 1 1 calc R . . . .
C75 C 0.7041(9) 0.0191(7) 0.5912(7) 0.054(3) Uani 1 1 d . . . . .
H75 H 0.693913 0.077858 0.567605 0.064 Uiso 1 1 calc R . . . .
C76 C 0.6190(9) -0.1022(7) 0.7889(8) 0.056(3) Uani 1 1 d . . . . .
H76 H 0.628229 -0.160763 0.812829 0.067 Uiso 1 1 calc R . . . .
C77 C 0.8311(8) 0.2397(8) 0.6706(7) 0.046(3) Uani 1 1 d . . . . .
H77 H 0.888053 0.248805 0.665086 0.055 Uiso 1 1 calc R . . . .
C78 C 0.5593(9) -0.0348(8) 0.8345(8) 0.053(3) Uani 1 1 d . . . . .
H78 H 0.527523 -0.046597 0.890833 0.063 Uiso 1 1 calc R . . . .
C79 C 0.7318(11) -0.1538(7) 0.6571(10) 0.064(4) Uani 1 1 d . . . . .
H79 H 0.740858 -0.212736 0.679521 0.076 Uiso 1 1 calc R . . . .
C80 C 0.7705(13) -0.0472(8) 0.5450(10) 0.093(6) Uani 1 1 d . . . . .
H80 H 0.809433 -0.035346 0.491707 0.111 Uiso 1 1 calc R . . . .
C81 C 0.7796(12) -0.1357(8) 0.5799(10) 0.081(5) Uani 1 1 d . . . . .
H81 H 0.820672 -0.181989 0.546900 0.097 Uiso 1 1 calc R . . . .
N3 N 0.1008(5) 0.6271(4) 0.1556(4) 0.0189(15) Uani 1 1 d . . . . .
N10 N 0.4270(5) 0.1967(4) 0.6478(4) 0.0199(15) Uani 1 1 d . . . . .
N1 N 0.2181(5) 0.4923(4) 0.0528(4) 0.0194(15) Uani 1 1 d . . . . .
C1 C 0.1331(5) 0.4259(5) 0.1955(5) 0.0179(17) Uani 1 1 d . . . . .
C83 C 0.6629(6) 0.2122(6) 0.6869(5) 0.0223(19) Uani 1 1 d . . . . .
C84 C 0.2594(7) 0.5244(6) -0.0976(5) 0.027(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 N5 2.194(6) . ?
Ir1 N2 2.079(7) . ?
Ir1 C16 1.959(9) . ?
Ir1 N3 2.170(7) . ?
Ir1 N1 2.094(7) . ?
Ir1 C1 1.989(8) . ?
Ir2 N6 2.076(7) . ?
Ir2 N8 2.132(7) . ?
Ir2 N7 2.109(7) . ?
Ir2 C10 2.007(8) . ?
Ir2 N10 2.165(7) . ?
Ir2 C83 1.994(9) . ?
N5 C13 1.330(11) . ?
N5 C14 1.339(10) . ?
N6 C9 1.351(11) . ?
N6 C12 1.405(11) . ?
N2 C17 1.397(11) . ?
N2 C29 1.352(11) . ?
N8 C4 1.391(11) . ?
N8 C56 1.381(11) . ?
N7 C37 1.389(12) . ?
N7 C43 1.350(12) . ?
N4 C3 1.355(11) . ?
N4 C38 1.406(12) . ?
N9 C4 1.312(11) . ?
N9 C21 1.381(12) . ?
C0AA C16 1.400(12) . ?
C0AA C29 1.447(12) . ?
C0AA C44 1.413(12) . ?
C16 C11 1.436(11) . ?
C3 C14 1.462(12) . ?
C3 N3 1.338(10) . ?
C4 C8 1.464(12) . ?
C5 C40 1.381(12) . ?
C5 C1 1.417(12) . ?
C6 C23 1.420(12) . ?
C6 N1 1.390(11) . ?
C6 C84 1.420(12) . ?
C7 C10 1.397(12) . ?
C7 C49 1.393(13) . ?
C8 C46 1.378(13) . ?
C8 N10 1.359(11) . ?
C9 C1AA 1.408(12) . ?
C9 C35 1.461(13) . ?
C10 C19 1.402(12) . ?
C11 C39 1.377(13) . ?
C12 C20 1.391(12) . ?
C12 C62 1.414(12) . ?
C13 C27 1.396(12) . ?
C14 C58 1.387(12) . ?
C15 C31 1.369(12) . ?
C15 C38 1.406(12) . ?
C15 N3 1.397(11) . ?
C1AA C32 1.365(14) . ?
C17 C41 1.423(12) . ?
C17 C66 1.391(13) . ?
C18 C62 1.378(12) . ?
C18 C67 1.399(13) . ?
C19 C43 1.446(13) . ?
C19 C59 1.412(14) . ?
C20 C32 1.399(14) . ?
C20 C47 1.422(14) . ?
C21 C52 1.398(13) . ?
C21 C56 1.439(13) . ?
C22 C28 1.363(13) . ?
C22 N10 1.346(11) . ?
C23 C45 1.355(13) . ?
C24 C55 1.393(13) . ?
C24 C56 1.387(13) . ?
C25 C39 1.395(14) . ?
C25 C44 1.359(13) . ?
C26 C31 1.378(13) . ?
C26 C65 1.387(14) . ?
C27 C48 1.385(13) . ?
C28 C60 1.403(14) . ?
C29 C53 1.444(12) . ?
C30 C69 1.371(15) . ?
C30 C84 1.399(13) . ?
C33 C42 1.434(12) . ?
C33 C69 1.406(13) . ?
C33 N1 1.358(10) . ?
C34 C41 1.391(14) . ?
C34 C53 1.353(13) . ?
C35 C71 1.377(14) . ?
C35 C83 1.414(12) . ?
C36 C74 1.404(14) . ?
C36 C83 1.377(13) . ?
C37 C73 1.407(13) . ?
C37 C75 1.405(16) . ?
C38 C57 1.389(13) . ?
C40 C70 1.396(15) . ?
C41 C61 1.410(13) . ?
C42 C50 1.398(12) . ?
C42 C1 1.424(12) . ?
C43 C78 1.402(14) . ?
C45 C54 1.412(14) . ?
C46 C60 1.386(13) . ?
C47 C67 1.379(15) . ?
C48 C58 1.385(13) . ?
C49 C64 1.374(15) . ?
C50 C70 1.382(15) . ?
C51 C66 1.363(13) . ?
C51 C68 1.419(15) . ?
C52 C72 1.382(16) . ?
C54 C63 1.358(14) . ?
C55 C72 1.391(16) . ?
C57 C65 1.394(14) . ?
C59 C64 1.375(15) . ?
C61 C68 1.356(15) . ?
C63 C84 1.416(14) . ?
C71 C77 1.360(16) . ?
C73 C76 1.402(17) . ?
C73 C79 1.426(16) . ?
C74 C77 1.382(15) . ?
C75 C80 1.370(16) . ?
C76 C78 1.359(17) . ?
C79 C81 1.33(2) . ?
C80 C81 1.44(2) . ?

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
N2 Ir1 N5 84.2(2) . . ?
N2 Ir1 N3 103.8(3) . . ?
N2 Ir1 N1 171.0(3) . . ?
C16 Ir1 N5 96.1(3) . . ?
C16 Ir1 N2 79.8(3) . . ?
C16 Ir1 N3 169.7(3) . . ?
C16 Ir1 N1 94.5(3) . . ?
C16 Ir1 C1 89.9(3) . . ?
N3 Ir1 N5 74.8(2) . . ?
N1 Ir1 N5 103.5(2) . . ?
N1 Ir1 N3 83.1(3) . . ?
C1 Ir1 N5 172.8(3) . . ?
C1 Ir1 N2 93.1(3) . . ?
C1 Ir1 N3 99.5(3) . . ?
C1 Ir1 N1 79.8(3) . . ?
N6 Ir2 N8 82.9(3) . . ?
N6 Ir2 N7 170.6(3) . . ?
N6 Ir2 N10 100.4(3) . . ?
N8 Ir2 N10 76.3(3) . . ?
N7 Ir2 N8 104.7(3) . . ?
N7 Ir2 N10 87.0(3) . . ?
C10 Ir2 N6 94.0(3) . . ?
C10 Ir2 N8 170.9(3) . . ?
C10 Ir2 N7 79.3(3) . . ?
C10 Ir2 N10 96.0(3) . . ?
C83 Ir2 N6 80.0(3) . . ?
C83 Ir2 N8 94.1(3) . . ?
C83 Ir2 N7 93.8(3) . . ?
C83 Ir2 C10 93.8(3) . . ?
C83 Ir2 N10 170.1(3) . . ?
C13 N5 Ir1 124.5(5) . . ?
C13 N5 C14 118.3(7) . . ?
C14 N5 Ir1 117.2(5) . . ?
C9 N6 Ir2 114.0(6) . . ?
C9 N6 C12 117.1(7) . . ?
C12 N6 Ir2 128.7(6) . . ?
C17 N2 Ir1 128.0(6) . . ?
C29 N2 Ir1 113.0(5) . . ?
C29 N2 C17 119.0(7) . . ?
C4 N8 Ir2 114.9(5) . . ?
C56 N8 Ir2 143.1(6) . . ?
C56 N8 C4 101.5(7) . . ?
C37 N7 Ir2 127.1(7) . . ?
C43 N7 Ir2 114.0(6) . . ?
C43 N7 C37 118.9(8) . . ?
C3 N4 C38 102.7(7) . . ?
C4 N9 C21 103.5(7) . . ?
C16 C0AA C29 112.7(7) . . ?
C16 C0AA C44 123.5(8) . . ?
C44 C0AA C29 123.7(8) . . ?
C0AA C16 Ir1 117.2(6) . . ?
C0AA C16 C11 113.9(8) . . ?
C11 C16 Ir1 128.6(7) . . ?
N4 C3 C14 124.8(7) . . ?
N3 C3 N4 115.9(7) . . ?
N3 C3 C14 119.3(8) . . ?
N8 C4 C8 116.3(7) . . ?
N9 C4 N8 117.9(7) . . ?
N9 C4 C8 125.6(8) . . ?
C40 C5 C1 121.3(9) . . ?
N1 C6 C23 120.4(8) . . ?
N1 C6 C84 120.8(8) . . ?
C84 C6 C23 118.7(8) . . ?
C49 C7 C10 121.9(8) . . ?
C46 C8 C4 122.1(9) . . ?
N10 C8 C4 114.8(8) . . ?
N10 C8 C46 123.0(8) . . ?
N6 C9 C1AA 121.7(9) . . ?
N6 C9 C35 114.6(8) . . ?
C1AA C9 C35 123.6(8) . . ?
C7 C10 Ir2 127.9(6) . . ?
C7 C10 C19 116.6(8) . . ?
C19 C10 Ir2 115.2(6) . . ?
C39 C11 C16 122.6(8) . . ?
N6 C12 C62 119.4(7) . . ?
C20 C12 N6 121.7(8) . . ?
C20 C12 C62 118.7(8) . . ?
N5 C13 C27 122.8(8) . . ?
N5 C14 C3 113.5(7) . . ?
N5 C14 C58 122.5(8) . . ?
C58 C14 C3 124.0(8) . . ?
C31 C15 C38 120.5(8) . . ?
C31 C15 N3 132.3(8) . . ?
N3 C15 C38 107.2(7) . . ?
C32 C1AA C9 121.2(9) . . ?
N2 C17 C41 120.5(8) . . ?
C66 C17 N2 119.9(8) . . ?
C66 C17 C41 119.5(8) . . ?
C62 C18 C67 120.9(9) . . ?
C10 C19 C43 115.5(8) . . ?
C10 C19 C59 121.5(9) . . ?
C59 C19 C43 123.0(9) . . ?
C12 C20 C32 119.8(9) . . ?
C12 C20 C47 120.3(9) . . ?
C32 C20 C47 119.9(8) . . ?
N9 C21 C52 131.8(9) . . ?
N9 C21 C56 108.6(8) . . ?
C52 C21 C56 119.6(9) . . ?
N10 C22 C28 123.1(9) . . ?
C45 C23 C6 120.1(9) . . ?
C56 C24 C55 117.5(10) . . ?
C44 C25 C39 119.3(8) . . ?
C31 C26 C65 122.9(9) . . ?
C48 C27 C13 118.6(8) . . ?
C22 C28 C60 118.6(9) . . ?
N2 C29 C0AA 116.5(8) . . ?
N2 C29 C53 120.7(8) . . ?
C53 C29 C0AA 122.8(8) . . ?
C69 C30 C84 119.2(9) . . ?
C15 C31 C26 117.3(9) . . ?
C1AA C32 C20 118.1(8) . . ?
C69 C33 C42 123.1(8) . . ?
N1 C33 C42 115.5(8) . . ?
N1 C33 C69 121.4(8) . . ?
C53 C34 C41 120.5(9) . . ?
C71 C35 C9 123.4(8) . . ?
C71 C35 C83 121.8(9) . . ?
C83 C35 C9 114.8(8) . . ?
C83 C36 C74 121.6(9) . . ?
N7 C37 C73 120.9(10) . . ?
N7 C37 C75 121.2(8) . . ?
C75 C37 C73 117.9(9) . . ?
C15 C38 N4 109.3(7) . . ?
C57 C38 N4 128.4(8) . . ?
C57 C38 C15 122.3(9) . . ?
C11 C39 C25 120.7(8) . . ?
C5 C40 C70 120.9(9) . . ?
C34 C41 C17 119.1(8) . . ?
C34 C41 C61 122.9(9) . . ?
C61 C41 C17 117.9(9) . . ?
C50 C42 C33 124.5(8) . . ?
C50 C42 C1 120.4(8) . . ?
C1 C42 C33 115.0(7) . . ?
N7 C43 C19 115.3(8) . . ?
N7 C43 C78 121.0(9) . . ?
C78 C43 C19 123.7(9) . . ?
C25 C44 C0AA 119.9(9) . . ?
C23 C45 C54 121.8(9) . . ?
C8 C46 C60 118.1(9) . . ?
C67 C47 C20 120.0(9) . . ?
C27 C48 C58 118.5(8) . . ?
C64 C49 C7 120.2(9) . . ?
C70 C50 C42 121.2(9) . . ?
C66 C51 C68 119.8(10) . . ?
C72 C52 C21 118.5(10) . . ?
C34 C53 C29 119.9(9) . . ?
C63 C54 C45 119.0(8) . . ?
C72 C55 C24 121.9(10) . . ?
N8 C56 C21 108.5(8) . . ?
N8 C56 C24 130.3(9) . . ?
C24 C56 C21 121.1(9) . . ?
C38 C57 C65 116.4(9) . . ?
C48 C58 C14 119.1(8) . . ?
C64 C59 C19 119.6(10) . . ?
C46 C60 C28 119.4(9) . . ?
C68 C61 C41 121.6(9) . . ?
C18 C62 C12 120.4(8) . . ?
C54 C63 C84 121.5(9) . . ?
C49 C64 C59 120.1(9) . . ?
C26 C65 C57 120.5(9) . . ?
C51 C66 C17 121.3(9) . . ?
C47 C67 C18 119.7(9) . . ?
C61 C68 C51 119.8(9) . . ?
C30 C69 C33 120.5(9) . . ?
C50 C70 C40 119.1(9) . . ?
C77 C71 C35 120.4(10) . . ?
C52 C72 C55 121.4(9) . . ?
C37 C73 C79 120.4(11) . . ?
C76 C73 C37 118.8(10) . . ?
C76 C73 C79 120.8(10) . . ?
C77 C74 C36 119.7(10) . . ?
C80 C75 C37 122.2(11) . . ?
C78 C76 C73 119.3(10) . . ?
C71 C77 C74 119.9(10) . . ?
C76 C78 C43 120.9(11) . . ?
C81 C79 C73 119.7(12) . . ?
C75 C80 C81 118.0(14) . . ?
C79 C81 C80 121.6(12) . . ?
C3 N3 Ir1 114.8(5) . . ?
C3 N3 C15 104.9(7) . . ?
C15 N3 Ir1 139.6(5) . . ?
C8 N10 Ir2 116.3(5) . . ?
C22 N10 Ir2 126.0(6) . . ?
C22 N10 C8 117.7(8) . . ?
C6 N1 Ir1 128.0(6) . . ?
C33 N1 Ir1 113.4(6) . . ?
C33 N1 C6 118.5(7) . . ?
C5 C1 Ir1 127.9(6) . . ?
C5 C1 C42 117.1(7) . . ?
C42 C1 Ir1 114.8(6) . . ?
C35 C83 Ir2 114.4(7) . . ?
C36 C83 Ir2 128.8(7) . . ?
C36 C83 C35 116.5(8) . . ?
C30 C84 C6 119.0(9) . . ?
C30 C84 C63 122.1(9) . . ?
C63 C84 C6 118.8(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
