# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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(tpy)2-I3
_database_code_depnum_ccdc_archive 'CCDC 2133273'
loop_
_audit_author_name
_audit_author_address
'Akiko Sekine'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'Iridium Bis-Terpyridine Iodide'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 I3 Ir N6 O2'
_exptl_crystal_recrystallization_method CH3CN
_chemical_melting_point          ?

_exptl_crystal_description       orange
_exptl_crystal_colour            block
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         1075.47

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'
I I -0.4742 1.8119 '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'
_chemical_absolute_configuration ?

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'

_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.
;

_cell_length_a                   9.6383(18)
_cell_length_b                   18.849(4)
_cell_length_c                   17.787(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.025(4)
_cell_angle_gamma                90
_cell_volume                     3223.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    28013
_cell_measurement_theta_min      3.027
_cell_measurement_theta_max      27.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    7.052
_shelx_estimated_absorpt_T_min   0.340
_shelx_estimated_absorpt_T_max   0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.075
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_process_details   'abscor T.Higashi RIGAKU'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'rotating anode x-ray'
_diffrn_source_type              Rigaku
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            28013
_diffrn_reflns_av_unetI/netI     0.1134
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.027
_diffrn_reflns_theta_max         27.409
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7200
_reflns_number_gt                4406
_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       RAPID-AUTO
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1458P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7200
_refine_ls_number_parameters     395
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0946
_refine_ls_wR_factor_ref         0.2693
_refine_ls_wR_factor_gt          0.2322
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.715
_refine_ls_shift/su_mean         0.002

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 0.45862(7) 0.58764(3) 0.25991(3) 0.0449(2) Uani 1 1 d . . . . .
C1 C 0.2161(18) 0.5060(8) 0.3243(10) 0.052(4) Uani 1 1 d . . . . .
H1 H 0.279601 0.492866 0.365221 0.062 Uiso 1 1 calc R U . . .
N2 N 0.3644(13) 0.6275(7) 0.1672(7) 0.044(3) Uani 1 1 d . . . . .
I1 I 0.33535(13) 0.32990(6) 0.32576(6) 0.0565(3) Uani 1 1 d . . . . .
O1 O -0.0340(14) 0.3261(7) 0.2447(5) 0.080(4) Uani 1 1 d D . . . .
H1A H 0.024(3) 0.2879(12) 0.231(2) 0.16(14) Uiso 1 1 d D . . . .
H1B H -0.042(6) 0.3555(14) 0.2008(10) 0.7(8) Uiso 1 1 d D . . . .
O2 O 0.4625(10) 0.0983(4) 0.6019(5) 0.083(4) Uani 1 1 d D . . . .
H2A H 0.540(2) 0.092(2) 0.5720(16) 1(2) Uiso 1 1 d D . . . .
H2B H 0.401(3) 0.0601(13) 0.587(2) 2(5) Uiso 1 1 d D . . . .
I2 I -0.00847(16) 0.35079(7) 0.56235(8) 0.0720(4) Uani 1 1 d . . . . .
C2 C 0.081(2) 0.4836(10) 0.3253(12) 0.063(5) Uani 1 1 d . . . . .
H2 H 0.050687 0.457147 0.366409 0.075 Uiso 1 1 calc R U . . .
N1 N 0.2653(15) 0.5466(7) 0.2672(8) 0.052(3) Uani 1 1 d . . . . .
I3 I 0.73232(13) 0.05317(6) 0.47482(7) 0.0607(4) Uani 1 1 d D . . . .
C3 C -0.007(2) 0.5008(11) 0.2649(12) 0.072(5) Uani 1 1 d . . . . .
H3 H -0.100424 0.484689 0.263411 0.087 Uiso 1 1 calc R U . . .
N6 N 0.5268(14) 0.4959(7) 0.2124(7) 0.049(3) Uani 1 1 d . . . . .
N5 N 0.5653(13) 0.5463(6) 0.3505(7) 0.045(3) Uani 1 1 d . . . . .
C4 C 0.0365(19) 0.5417(9) 0.2048(11) 0.059(4) Uani 1 1 d . . . . .
H4 H -0.025947 0.553336 0.162950 0.071 Uiso 1 1 calc R U . . .
N4 N 0.4229(14) 0.6616(7) 0.3414(7) 0.049(3) Uani 1 1 d . . . . .
C6 C 0.2310(17) 0.6079(8) 0.1484(9) 0.046(3) Uani 1 1 d . . . . .
N3 N 0.6205(16) 0.6466(7) 0.2213(7) 0.052(3) Uani 1 1 d . . . . .
C5 C 0.1704(18) 0.5638(8) 0.2086(9) 0.049(4) Uani 1 1 d . . . . .
C9 C 0.375(2) 0.6946(10) 0.0542(10) 0.058(4) Uani 1 1 d . . . . .
H9 H 0.424280 0.724705 0.022468 0.069 Uiso 1 1 calc R U . . .
C8 C 0.240(2) 0.6742(10) 0.0341(10) 0.062(5) Uani 1 1 d . . . . .
H8 H 0.197453 0.689628 -0.012816 0.074 Uiso 1 1 calc R U . . .
C7 C 0.1627(19) 0.6307(10) 0.0817(9) 0.056(4) Uani 1 1 d . . . . .
H7 H 0.068846 0.618061 0.068255 0.067 Uiso 1 1 calc R U . . .
C10 C 0.4381(19) 0.6695(9) 0.1227(10) 0.053(4) Uani 1 1 d . . . . .
C11 C 0.5820(17) 0.6831(9) 0.1555(9) 0.048(4) Uani 1 1 d . . . . .
C15 C 0.7518(19) 0.6578(10) 0.2522(10) 0.058(5) Uani 1 1 d . . . . .
H15 H 0.778219 0.634685 0.298466 0.070 Uiso 1 1 calc R U . . .
C16 C 0.3411(17) 0.7183(8) 0.3315(10) 0.063(5) Uani 1 1 d . . . . .
H16 H 0.294440 0.726672 0.283475 0.076 Uiso 1 1 calc R U . . .
C17 C 0.323(2) 0.7660(9) 0.3907(10) 0.058(4) Uani 1 1 d . . . . .
H17 H 0.260795 0.804949 0.383304 0.070 Uiso 1 1 calc R U . . .
C18 C 0.395(2) 0.7559(10) 0.4598(9) 0.060(5) Uani 1 1 d . . . . .
H18 H 0.389588 0.789227 0.499553 0.072 Uiso 1 1 calc R U . . .
C19 C 0.476(2) 0.6946(10) 0.4687(9) 0.058(4) Uani 1 1 d . . . . .
H19 H 0.520788 0.683988 0.516613 0.070 Uiso 1 1 calc R U . . .
C20 C 0.4919(16) 0.6495(8) 0.4093(8) 0.043(3) Uani 1 1 d . . . . .
C21 C 0.576(2) 0.5828(8) 0.4121(9) 0.052(4) Uani 1 1 d . . . . .
C22 C 0.659(2) 0.5565(11) 0.4735(10) 0.062(5) Uani 1 1 d . . . . .
H22 H 0.666225 0.581957 0.519693 0.074 Uiso 1 1 calc R U . . .
C23 C 0.7301(18) 0.4926(10) 0.4665(10) 0.058(4) Uani 1 1 d . . . . .
H23 H 0.784747 0.473933 0.508435 0.070 Uiso 1 1 calc R U . . .
C24 C 0.7213(19) 0.4560(9) 0.3977(10) 0.055(4) Uani 1 1 d . . . . .
H24 H 0.775432 0.414647 0.391172 0.066 Uiso 1 1 calc R U . . .
C25 C 0.6295(18) 0.4823(8) 0.3380(9) 0.051(4) Uani 1 1 d . . . . .
C26 C 0.6073(17) 0.4555(7) 0.2621(9) 0.044(3) Uani 1 1 d . . . . .
C27 C 0.6660(19) 0.3910(10) 0.2364(10) 0.056(4) Uani 1 1 d . . . . .
H27 H 0.730672 0.365695 0.268984 0.067 Uiso 1 1 calc R U . . .
C28 C 0.631(2) 0.3651(10) 0.1658(10) 0.057(4) Uani 1 1 d . . . . .
H28 H 0.664815 0.320341 0.150700 0.068 Uiso 1 1 calc R U . . .
C29 C 0.545(2) 0.4059(10) 0.1167(11) 0.066(5) Uani 1 1 d . . . . .
H29 H 0.522243 0.390333 0.066609 0.079 Uiso 1 1 calc R U . . .
C30 C 0.494(2) 0.4705(10) 0.1426(9) 0.059(4) Uani 1 1 d . . . . .
H30 H 0.433076 0.497546 0.109378 0.070 Uiso 1 1 calc R U . . .
C14 C 0.845(2) 0.6983(8) 0.2227(10) 0.054(4) Uani 1 1 d . . . . .
H14 H 0.935794 0.702040 0.246429 0.065 Uiso 1 1 calc R U . . .
C13 C 0.8089(19) 0.7363(9) 0.1555(10) 0.056(4) Uani 1 1 d . . . . .
H13 H 0.873420 0.767054 0.134030 0.067 Uiso 1 1 calc R U . . .
C12 C 0.6742(19) 0.7267(9) 0.1218(10) 0.052(4) Uani 1 1 d . . . . .
H12 H 0.646564 0.750139 0.075943 0.063 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 N2 1.974(11) . ?
Ir1 N5 2.007(12) . ?
Ir1 N1 2.029(15) . ?
Ir1 N6 2.053(14) . ?
Ir1 N4 2.057(13) . ?
Ir1 N3 2.072(15) . ?
C1 C2 1.37(2) . ?
C1 N1 1.38(2) . ?
C1 H1 0.9500 . ?
N2 C10 1.36(2) . ?
N2 C6 1.36(2) . ?
O1 H1A 0.9571(10) . ?
O1 H1B 0.9571(10) . ?
O2 H2A 0.9571(10) . ?
O2 H2B 0.9571(10) . ?
C2 C3 1.36(3) . ?
C2 H2 0.9500 . ?
N1 C5 1.38(2) . ?
C3 C4 1.41(3) . ?
C3 H3 0.9500 . ?
N6 C30 1.35(2) . ?
N6 C26 1.366(19) . ?
N5 C21 1.29(2) . ?
N5 C25 1.38(2) . ?
C4 C5 1.35(2) . ?
C4 H4 0.9500 . ?
N4 C16 1.33(2) . ?
N4 C20 1.357(18) . ?
C6 C7 1.38(2) . ?
C6 C5 1.51(2) . ?
N3 C15 1.36(2) . ?
N3 C11 1.39(2) . ?
C9 C8 1.38(3) . ?
C9 C10 1.40(2) . ?
C9 H9 0.9500 . ?
C8 C7 1.43(3) . ?
C8 H8 0.9500 . ?
C7 H7 0.9500 . ?
C10 C11 1.49(2) . ?
C11 C12 1.38(2) . ?
C15 C14 1.31(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.41(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.38(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.40(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.37(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.49(2) . ?
C21 C22 1.40(2) . ?
C22 C23 1.40(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.40(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.42(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.44(2) . ?
C26 C27 1.43(2) . ?
C27 C28 1.37(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.39(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.41(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C14 C13 1.42(2) . ?
C14 H14 0.9500 . ?
C13 C12 1.40(3) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir1 N5 176.3(6) . . ?
N2 Ir1 N1 80.1(5) . . ?
N5 Ir1 N1 102.8(5) . . ?
N2 Ir1 N6 96.8(5) . . ?
N5 Ir1 N6 80.9(5) . . ?
N1 Ir1 N6 91.6(5) . . ?
N2 Ir1 N4 103.9(5) . . ?
N5 Ir1 N4 78.4(5) . . ?
N1 Ir1 N4 90.8(6) . . ?
N6 Ir1 N4 159.2(5) . . ?
N2 Ir1 N3 80.3(5) . . ?
N5 Ir1 N3 96.8(5) . . ?
N1 Ir1 N3 160.3(5) . . ?
N6 Ir1 N3 92.6(5) . . ?
N4 Ir1 N3 92.2(5) . . ?
C2 C1 N1 123.7(16) . . ?
C2 C1 H1 118.1 . . ?
N1 C1 H1 118.1 . . ?
C10 N2 C6 122.7(13) . . ?
C10 N2 Ir1 118.7(11) . . ?
C6 N2 Ir1 118.4(11) . . ?
H1A O1 H1B 104.15(15) . . ?
H2A O2 H2B 104.16(15) . . ?
C3 C2 C1 117.3(19) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C5 N1 C1 116.3(15) . . ?
C5 N1 Ir1 115.2(11) . . ?
C1 N1 Ir1 128.4(11) . . ?
C2 C3 C4 122(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C30 N6 C26 119.0(15) . . ?
C30 N6 Ir1 128.0(12) . . ?
C26 N6 Ir1 112.8(11) . . ?
C21 N5 C25 126.4(14) . . ?
C21 N5 Ir1 118.6(10) . . ?
C25 N5 Ir1 114.8(10) . . ?
C5 C4 C3 117.7(17) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C16 N4 C20 120.0(14) . . ?
C16 N4 Ir1 125.3(11) . . ?
C20 N4 Ir1 114.7(11) . . ?
N2 C6 C7 120.8(16) . . ?
N2 C6 C5 112.5(13) . . ?
C7 C6 C5 126.6(15) . . ?
C15 N3 C11 116.8(15) . . ?
C15 N3 Ir1 130.6(12) . . ?
C11 N3 Ir1 112.5(11) . . ?
C4 C5 N1 123.0(16) . . ?
C4 C5 C6 123.4(15) . . ?
N1 C5 C6 113.5(14) . . ?
C8 C9 C10 118.2(18) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C9 C8 C7 122.0(16) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C6 C7 C8 116.8(16) . . ?
C6 C7 H7 121.6 . . ?
C8 C7 H7 121.6 . . ?
N2 C10 C9 119.4(16) . . ?
N2 C10 C11 112.5(14) . . ?
C9 C10 C11 128.0(17) . . ?
C12 C11 N3 121.4(15) . . ?
C12 C11 C10 122.9(15) . . ?
N3 C11 C10 115.6(15) . . ?
C14 C15 N3 124.7(17) . . ?
C14 C15 H15 117.6 . . ?
N3 C15 H15 117.6 . . ?
N4 C16 C17 121.2(16) . . ?
N4 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 119.8(17) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 117.2(16) . . ?
C17 C18 H18 121.4 . . ?
C19 C18 H18 121.4 . . ?
C20 C19 C18 121.1(15) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
N4 C20 C19 120.5(15) . . ?
N4 C20 C21 113.6(13) . . ?
C19 C20 C21 125.8(14) . . ?
N5 C21 C22 118.6(16) . . ?
N5 C21 C20 114.3(14) . . ?
C22 C21 C20 127.0(16) . . ?
C21 C22 C23 119.6(17) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.1(15) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 118.5(17) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
N5 C25 C24 116.4(15) . . ?
N5 C25 C26 114.7(13) . . ?
C24 C25 C26 128.3(16) . . ?
N6 C26 C27 119.1(15) . . ?
N6 C26 C25 116.7(14) . . ?
C27 C26 C25 124.2(14) . . ?
C28 C27 C26 121.4(16) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 118.4(18) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C28 C29 C30 118.8(18) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
N6 C30 C29 122.9(17) . . ?
N6 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C15 C14 C13 119.9(17) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C13 C14 117.3(16) . . ?
C12 C13 H13 121.4 . . ?
C14 C13 H13 121.4 . . ?
C11 C12 C13 119.8(17) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 2(3) . . . . ?
C2 C1 N1 C5 -1(2) . . . . ?
C2 C1 N1 Ir1 176.9(13) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?
C10 N2 C6 C7 0(2) . . . . ?
Ir1 N2 C6 C7 -176.0(12) . . . . ?
C10 N2 C6 C5 -177.6(14) . . . . ?
Ir1 N2 C6 C5 6.8(17) . . . . ?
C3 C4 C5 N1 2(3) . . . . ?
C3 C4 C5 C6 -180.0(16) . . . . ?
C1 N1 C5 C4 -1(2) . . . . ?
Ir1 N1 C5 C4 -179.3(14) . . . . ?
C1 N1 C5 C6 -179.9(13) . . . . ?
Ir1 N1 C5 C6 2.3(17) . . . . ?
N2 C6 C5 C4 175.8(16) . . . . ?
C7 C6 C5 C4 -1(3) . . . . ?
N2 C6 C5 N1 -6(2) . . . . ?
C7 C6 C5 N1 177.2(15) . . . . ?
C10 C9 C8 C7 2(3) . . . . ?
N2 C6 C7 C8 1(2) . . . . ?
C5 C6 C7 C8 177.9(16) . . . . ?
C9 C8 C7 C6 -2(3) . . . . ?
C6 N2 C10 C9 0(2) . . . . ?
Ir1 N2 C10 C9 175.9(12) . . . . ?
C6 N2 C10 C11 -179.7(14) . . . . ?
Ir1 N2 C10 C11 -4.1(18) . . . . ?
C8 C9 C10 N2 -1(3) . . . . ?
C8 C9 C10 C11 178.9(17) . . . . ?
C15 N3 C11 C12 2(2) . . . . ?
Ir1 N3 C11 C12 178.5(13) . . . . ?
C15 N3 C11 C10 179.7(15) . . . . ?
Ir1 N3 C11 C10 -4.1(18) . . . . ?
N2 C10 C11 C12 -177.3(15) . . . . ?
C9 C10 C11 C12 3(3) . . . . ?
N2 C10 C11 N3 5(2) . . . . ?
C9 C10 C11 N3 -174.6(16) . . . . ?
C11 N3 C15 C14 -3(3) . . . . ?
Ir1 N3 C15 C14 -178.1(14) . . . . ?
C20 N4 C16 C17 -1(2) . . . . ?
Ir1 N4 C16 C17 179.8(12) . . . . ?
N4 C16 C17 C18 3(3) . . . . ?
C16 C17 C18 C19 -5(3) . . . . ?
C17 C18 C19 C20 5(3) . . . . ?
C16 N4 C20 C19 1(2) . . . . ?
Ir1 N4 C20 C19 -179.4(13) . . . . ?
C16 N4 C20 C21 178.2(15) . . . . ?
Ir1 N4 C20 C21 -2.6(18) . . . . ?
C18 C19 C20 N4 -4(3) . . . . ?
C18 C19 C20 C21 -180.0(18) . . . . ?
C25 N5 C21 C22 0(3) . . . . ?
Ir1 N5 C21 C22 -175.2(13) . . . . ?
C25 N5 C21 C20 -179.0(15) . . . . ?
Ir1 N5 C21 C20 6(2) . . . . ?
N4 C20 C21 N5 -2(2) . . . . ?
C19 C20 C21 N5 174.5(17) . . . . ?
N4 C20 C21 C22 179.2(18) . . . . ?
C19 C20 C21 C22 -4(3) . . . . ?
N5 C21 C22 C23 1(3) . . . . ?
C20 C21 C22 C23 179.8(17) . . . . ?
C21 C22 C23 C24 2(3) . . . . ?
C22 C23 C24 C25 -5(3) . . . . ?
C21 N5 C25 C24 -3(3) . . . . ?
Ir1 N5 C25 C24 171.8(12) . . . . ?
C21 N5 C25 C26 -176.0(16) . . . . ?
Ir1 N5 C25 C26 -0.8(18) . . . . ?
C23 C24 C25 N5 6(2) . . . . ?
C23 C24 C25 C26 177.4(17) . . . . ?
C30 N6 C26 C27 6(2) . . . . ?
Ir1 N6 C26 C27 -178.0(12) . . . . ?
C30 N6 C26 C25 -174.8(15) . . . . ?
Ir1 N6 C26 C25 0.8(17) . . . . ?
N5 C25 C26 N6 0(2) . . . . ?
C24 C25 C26 N6 -171.5(16) . . . . ?
N5 C25 C26 C27 178.7(15) . . . . ?
C24 C25 C26 C27 7(3) . . . . ?
N6 C26 C27 C28 -7(2) . . . . ?
C25 C26 C27 C28 174.0(17) . . . . ?
C26 C27 C28 C29 5(3) . . . . ?
C27 C28 C29 C30 -3(3) . . . . ?
C26 N6 C30 C29 -4(3) . . . . ?
Ir1 N6 C30 C29 -178.8(14) . . . . ?
C28 C29 C30 N6 2(3) . . . . ?
N3 C15 C14 C13 3(3) . . . . ?
C15 C14 C13 C12 -2(3) . . . . ?
N3 C11 C12 C13 -2(3) . . . . ?
C10 C11 C12 C13 -179.1(16) . . . . ?
C14 C13 C12 C11 2(3) . . . . ?

_refine_diff_density_max         5.510
_refine_diff_density_min         -1.456
_refine_diff_density_rms         0.386

# start Validation Reply Form
_vrf_PLAT971_Irtpy2-I3           
; 
PROBLEM: Check Calcd Resid. Dens. 0.29Ang From Ir1 5.58 eA-3, Calcd Resid. 
Dens. 1.05Ang From N2 4.46 eA-3, Calcd Resid. Dens. 0.04Ang From I1 
3.96 eA-3,
 and Calcd Resid. Dens. 0.10Ang From I3 3.45 eA-3
RESPONSE: Residuals were found near Ir1, N2, I1 and I3, however, this 
does not conclude the existence of other atoms, and it can be judged that 
the noises are due to the weak diffraction data. 
;
_vrf_PLAT342_Irtpy2-I3           
; 
PROBLEM: Low Bond Precision on C-C Boneds?c?c 0.02607Ang. 
RESPONSE: It can be judged that the low bond precision is due to the weak 
diffraction data. 
;
