#------------------------------------------------------------------------------
#$Date: 2024-11-09 14:07:10 +0200 (Sat, 09 Nov 2024) $
#$Revision: 295862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/20/7712053.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712053
loop_
_publ_author_name
'Tong, Jialin'
'Yang, Xinyue'
'Song, Xiaoxian'
'Liang, Jie'
'Huang, Shanshan'
'Mao, Huiting'
'Akhtar, Mansoor'
'Liu, Ao'
'Shan, Guo-Gang'
'Li, Guangfu'
_publ_section_title
;
 AIE-active Ir(III) complexes as type-I dominant photosensitizers for
 efficient photodynamic therapy.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1105
_journal_page_last               1112
_journal_paper_doi               10.1039/d2dt03404b
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C66 H48 Ir N5 O2'
_chemical_formula_sum            'C66 H48 Ir N5 O2'
_chemical_formula_weight         1135.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-12-10
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-11 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.354(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1462(11)
_cell_length_b                   14.0770(8)
_cell_length_c                   22.2847(13)
_cell_measurement_reflns_used    9217
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50.000
_cell_measurement_theta_min      1.953
_cell_volume                     5818.7(6)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 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    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      173.01
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_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_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62621
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.650
_diffrn_reflns_theta_min         2.729
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    77.311
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7540
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         10760
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9434
_reflns_number_total             10760
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03404b2.cif
_cod_data_source_block           1_sq_CCDC1
_cod_depositor_comments
;
Adding full bibliography for 7712052--7712054.cif.

2024-11-09
Formula introduced replacing the absurd content in original file
                 miguel
;
_cod_original_formula_sum        'C16.25 H16.25 Cl16.25 Ir16.25 N16.25 O16.25'
_cod_original_formula_weight         4398.52
_cod_database_code               7712053
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_max   0.54
_shelx_estimated_absorpt_t_min   0.21
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C17(H17), C19(H19), C24(H24), C25(H25), C26(H26),
 C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36), C37(H37), C39(H39), C40(H40), C44(H44), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49), C50(H50), C53(H53), C54(H54), C57(H57), C59(H59),
  C60(H60), C61(H61), C62(H62), C63(H63), C65(H65)
3.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C64(H64A,H64B,H64C), C66(H66A,H66B,
 H66C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.76385(2) 0.30887(2) 0.53501(2) 0.01658(7) Uani 1 1 d . . . . .
O1 O 0.72746(13) 0.32583(16) 0.61767(11) 0.0235(5) Uani 1 1 d . . . . .
O2 O 0.76132(14) 0.36214(19) 0.71775(10) 0.0360(6) Uani 1 1 d . . . . .
N1 N 0.80136(14) 0.17370(18) 0.55361(12) 0.0184(6) Uani 1 1 d . . . . .
N2 N 0.85887(14) 0.36770(18) 0.60299(12) 0.0201(6) Uani 1 1 d . . . . .
N3 N 0.71924(13) 0.43716(17) 0.50429(11) 0.0180(5) Uani 1 1 d . . . . .
N4 N 0.84646(15) 0.04148(18) 0.52450(12) 0.0231(6) Uani 1 1 d . . . . .
C1 C 0.66557(17) 0.2659(2) 0.48718(14) 0.0198(7) Uani 1 1 d . . . . .
N5 N 0.62674(14) 0.52084(19) 0.44924(12) 0.0241(6) Uani 1 1 d . . . . .
C2 C 0.80018(17) 0.1052(2) 0.59828(14) 0.0222(7) Uani 1 1 d . . . . .
C3 C 0.82883(17) 0.0219(2) 0.58096(14) 0.0221(7) Uani 1 1 d . . . . .
C4 C 0.92715(17) 0.3920(2) 0.59544(15) 0.0243(7) Uani 1 1 d . . . . .
C5 C 0.82999(19) 0.19080(19) 0.45597(16) 0.0189(7) Uani 1 1 d . . . . .
C6 C 0.84415(17) 0.3879(2) 0.65680(15) 0.0235(7) Uani 1 1 d . . . . .
C7 C 0.55672(18) 0.5474(2) 0.41111(15) 0.0265(7) Uani 1 1 d . . . . .
C8 C 0.77631(18) 0.1084(2) 0.65258(15) 0.0262(7) Uani 1 1 d . . . . .
H8 H 0.755862 0.164471 0.664748 0.031 Uiso 1 1 calc R . . . .
C9 C 0.80671(18) 0.5762(2) 0.53100(17) 0.0300(8) Uani 1 1 d . . . . .
H9 H 0.846673 0.541288 0.554490 0.036 Uiso 1 1 calc R . . . .
C10 C 0.82122(17) 0.3622(2) 0.29980(14) 0.0213(7) Uani 1 1 d . . . . .
C11 C 0.78740(18) 0.4455(2) 0.27423(15) 0.0263(7) Uani 1 1 d . . . . .
H11 H 0.756323 0.479216 0.293991 0.032 Uiso 1 1 calc R . . . .
C12 C 0.68350(18) 0.5844(2) 0.46948(16) 0.0264(7) Uani 1 1 d . . . . .
C13 C 0.79662(16) 0.2815(2) 0.45848(15) 0.0178(6) Uani 1 1 d . . . . .
C14 C 0.74130(17) 0.5316(2) 0.50394(15) 0.0220(7) Uani 1 1 d . . . . .
C15 C 0.85790(18) 0.2274(2) 0.35939(15) 0.0243(7) Uani 1 1 d . . . . .
C16 C 0.86863(18) -0.0304(2) 0.48762(14) 0.0222(7) Uani 1 1 d . . . . .
C17 C 0.63959(19) 0.1727(2) 0.47815(16) 0.0232(7) Uani 1 1 d . . . . .
H17 H 0.670843 0.121268 0.493918 0.028 Uiso 1 1 calc R . . . .
C18 C 0.61721(18) 0.3394(2) 0.46149(14) 0.0228(7) Uani 1 1 d . . . . .
C19 C 0.79065(16) 0.3400(2) 0.40603(14) 0.0180(6) Uani 1 1 d . U . . .
H19 H 0.766217 0.399093 0.403967 0.022 Uiso 1 1 calc R . . . .
C20 C 0.77146(18) 0.3568(2) 0.66554(14) 0.0234(7) Uani 1 1 d . . . . .
C21 C 0.81954(18) 0.3132(2) 0.35771(15) 0.0200(7) Uani 1 1 d . . . . .
C22 C 0.82795(16) 0.1337(2) 0.50994(14) 0.0183(6) Uani 1 1 d . . . . .
C23 C 0.65085(17) 0.4325(2) 0.47085(14) 0.0211(7) Uani 1 1 d . . . . .
C24 C 0.9343(2) -0.0756(2) 0.51082(17) 0.0322(8) Uani 1 1 d . . . . .
H24 H 0.964740 -0.056794 0.549449 0.039 Uiso 1 1 calc R . . . .
C25 C 0.8460(2) 0.4285(3) 0.19074(17) 0.0386(9) Uani 1 1 d . . . . .
H25 H 0.855230 0.452601 0.153661 0.046 Uiso 1 1 calc R . . . .
C26 C 0.5097(2) 0.5937(3) 0.43795(17) 0.0347(9) Uani 1 1 d . . . . .
H26 H 0.522644 0.607533 0.481018 0.042 Uiso 1 1 calc R . . . .
C27 C 0.8649(2) 0.3103(2) 0.26976(16) 0.0271(8) Uani 1 1 d . . . . .
C28 C 0.82415(19) -0.0562(2) 0.43144(15) 0.0290(8) Uani 1 1 d . . . . .
H28 H 0.779187 -0.025185 0.416172 0.035 Uiso 1 1 calc R . . . .
C29 C 0.8456(2) -0.1279(3) 0.39748(17) 0.0384(9) Uani 1 1 d . . . . .
H29 H 0.815608 -0.145350 0.358366 0.046 Uiso 1 1 calc R . . . .
C30 C 1.0461(2) 0.4623(3) 0.6344(2) 0.0415(10) Uani 1 1 d . . . . .
H30 H 1.080232 0.494161 0.666254 0.050 Uiso 1 1 calc R . . . .
C31 C 0.7837(2) 0.0268(3) 0.68784(16) 0.0338(9) Uani 1 1 d . . . . .
H31 H 0.768920 0.027472 0.725524 0.041 Uiso 1 1 calc R . . . .
C32 C 0.8111(2) 0.6727(3) 0.5224(2) 0.0396(10) Uani 1 1 d . . . . .
H32 H 0.854660 0.705003 0.540857 0.048 Uiso 1 1 calc R . . . .
C33 C 0.8922(2) 0.4354(2) 0.70574(17) 0.0351(9) Uani 1 1 d . . . . .
H33 H 0.878616 0.449357 0.742988 0.042 Uiso 1 1 calc R . . . .
C34 C 0.8784(2) 0.3442(3) 0.21544(16) 0.0349(8) Uani 1 1 d . . . . .
H34 H 0.909286 0.310522 0.195483 0.042 Uiso 1 1 calc R . . . .
C35 C 1.01211(19) 0.3952(2) 0.53297(19) 0.0351(9) Uani 1 1 d . . . . .
H35 H 1.024006 0.380900 0.495034 0.042 Uiso 1 1 calc R . . . .
C36 C 0.6880(2) 0.6809(2) 0.4601(2) 0.0367(9) Uani 1 1 d . . . . .
H36 H 0.648151 0.715673 0.436243 0.044 Uiso 1 1 calc R . . . .
C37 C 1.06373(19) 0.4409(3) 0.5809(2) 0.0407(10) Uani 1 1 d . . . . .
H37 H 1.110100 0.456259 0.575497 0.049 Uiso 1 1 calc R . . . .
C38 C 0.4229(2) 0.2268(3) 0.32457(17) 0.0399(9) Uani 1 1 d . . . . .
H38A H 0.458841 0.207928 0.302306 0.060 Uiso 1 1 calc GR . . . .
H38B H 0.418316 0.296122 0.323933 0.060 Uiso 1 1 calc GR . . . .
H38C H 0.376220 0.198287 0.304477 0.060 Uiso 1 1 calc GR . . . .
C39 C 0.5538(2) -0.0286(3) 0.44021(16) 0.0344(9) Uani 1 1 d . . . . .
H39 H 0.601964 -0.042277 0.462216 0.041 Uiso 1 1 calc R . . . .
C40 C 0.53971(19) 0.5278(3) 0.34813(16) 0.0319(8) Uani 1 1 d . . . . .
H40 H 0.573587 0.497229 0.329848 0.038 Uiso 1 1 calc R . . . .
C41 C 0.46018(19) 0.0852(3) 0.39715(16) 0.0327(8) Uani 1 1 d . . . . .
C42 C 0.3913(2) 0.2208(3) 0.42765(19) 0.0451(10) Uani 1 1 d . . . . .
H42A H 0.387066 0.290159 0.427627 0.068 Uiso 1 1 calc GR . . . .
H42B H 0.406613 0.197860 0.470430 0.068 Uiso 1 1 calc GR . . . .
H42C H 0.344474 0.192861 0.407474 0.068 Uiso 1 1 calc GR . . . .
C43 C 0.4469(2) 0.1919(2) 0.39251(18) 0.0325(9) Uani 1 1 d . . . . .
C44 C 0.9104(2) -0.1741(3) 0.42004(19) 0.0388(10) Uani 1 1 d . . . . .
H44 H 0.924718 -0.223564 0.396632 0.047 Uiso 1 1 calc R . . . .
C45 C 0.9547(2) -0.1481(3) 0.47714(19) 0.0408(10) Uani 1 1 d . . . . .
H45 H 0.999086 -0.180352 0.492938 0.049 Uiso 1 1 calc R . . . .
C46 C 0.4245(2) 0.5998(3) 0.33914(18) 0.0417(10) Uani 1 1 d . . . . .
H46 H 0.378480 0.617638 0.314371 0.050 Uiso 1 1 calc R . . . .
C47 C 0.7522(2) 0.7246(3) 0.4866(2) 0.0443(10) Uani 1 1 d . . . . .
H47 H 0.757163 0.790904 0.480885 0.053 Uiso 1 1 calc R . . . .
C48 C 0.8122(2) -0.0573(2) 0.66982(16) 0.0329(8) Uani 1 1 d . . . . .
H48 H 0.815909 -0.112206 0.695223 0.039 Uiso 1 1 calc R . . . .
C49 C 0.86206(18) 0.1655(2) 0.40837(15) 0.0226(7) Uani 1 1 d . . . . .
H49 H 0.886468 0.106531 0.409645 0.027 Uiso 1 1 calc R . . . .
C50 C 0.80019(19) 0.4783(3) 0.21902(16) 0.0312(8) Uani 1 1 d . . . . .
H50 H 0.777568 0.534887 0.200607 0.037 Uiso 1 1 calc R . . . .
C51 C 0.56891(18) 0.1545(2) 0.44653(14) 0.0232(7) Uani 1 1 d . . . . .
C52 C 0.8898(2) 0.2183(3) 0.30420(17) 0.0324(8) Uani 1 1 d . . . . .
C53 C 0.54507(18) 0.3221(2) 0.43070(15) 0.0227(7) Uani 1 1 d . . . . .
H53 H 0.513231 0.373010 0.414875 0.027 Uiso 1 1 calc R . . . .
C54 C 0.94580(18) 0.3714(2) 0.54027(17) 0.0280(8) Uani 1 1 d . . . . .
H54 H 0.912071 0.340570 0.507584 0.034 Uiso 1 1 calc R . . . .
C55 C 0.97745(18) 0.4381(2) 0.64394(17) 0.0316(8) Uani 1 1 d . . . . .
C56 C 0.52153(18) 0.2287(3) 0.42402(14) 0.0258(7) Uani 1 1 d . . . . .
C57 C 0.8351(2) -0.0616(2) 0.61590(16) 0.0301(8) Uani 1 1 d . . . . .
H57 H 0.854081 -0.118297 0.603119 0.036 Uiso 1 1 calc R . . . .
C58 C 0.53052(19) 0.0651(3) 0.42920(15) 0.0290(8) Uani 1 1 d . . . . .
C59 C 0.4723(2) 0.5536(3) 0.31242(17) 0.0410(10) Uani 1 1 d . . . . .
H59 H 0.459159 0.539285 0.269419 0.049 Uiso 1 1 calc R . . . .
C60 C 0.4426(2) 0.6205(3) 0.40144(19) 0.0423(10) Uani 1 1 d . . . . .
H60 H 0.409310 0.652961 0.419488 0.051 Uiso 1 1 calc R . . . .
C61 C 0.9585(2) 0.4609(3) 0.69888(18) 0.0383(9) Uani 1 1 d . . . . .
H61 H 0.991438 0.493897 0.731056 0.046 Uiso 1 1 calc R . . . .
C62 C 0.4108(2) 0.0121(3) 0.37646(18) 0.0468(11) Uani 1 1 d . . . . .
H62 H 0.362200 0.025730 0.355876 0.056 Uiso 1 1 calc R . . . .
C63 C 0.4347(3) -0.0815(3) 0.3868(2) 0.0538(12) Uani 1 1 d . . . . .
H63 H 0.402028 -0.131956 0.371934 0.065 Uiso 1 1 calc R . . . .
C64 C 0.8570(3) 0.1328(3) 0.26221(19) 0.0543(13) Uani 1 1 d . . . . .
H64A H 0.869299 0.073411 0.285420 0.081 Uiso 1 1 calc GR . . . .
H64B H 0.876594 0.131522 0.225551 0.081 Uiso 1 1 calc GR . . . .
H64C H 0.804456 0.139532 0.249255 0.081 Uiso 1 1 calc GR . . . .
C65 C 0.5048(2) -0.1023(3) 0.41814(19) 0.0474(11) Uani 1 1 d . . . . .
H65 H 0.519832 -0.166633 0.424757 0.057 Uiso 1 1 calc R . . . .
C66 C 0.9722(3) 0.2126(4) 0.3234(2) 0.0578(13) Uani 1 1 d . . . . .
H66A H 0.991321 0.266989 0.349859 0.087 Uiso 1 1 calc GR . . . .
H66B H 0.991068 0.213677 0.286378 0.087 Uiso 1 1 calc GR . . . .
H66C H 0.986886 0.153529 0.346326 0.087 Uiso 1 1 calc GR . . . .
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ir1 N2 75.95(9) . . ?
N1 Ir1 O1 95.89(9) . . ?
N1 Ir1 N2 91.24(10) . . ?
N1 Ir1 N3 171.92(10) . . ?
N3 Ir1 O1 89.52(9) . . ?
N3 Ir1 N2 95.90(9) . . ?
C1 Ir1 O1 91.62(11) . . ?
C1 Ir1 N1 93.60(12) . . ?
C1 Ir1 N2 167.08(11) . . ?
C1 Ir1 N3 80.22(11) . . ?
C13 Ir1 O1 175.24(10) . . ?
C13 Ir1 N1 79.85(11) . . ?
C13 Ir1 N2 106.10(11) . . ?
C13 Ir1 N3 94.50(11) . . ?
C13 Ir1 C1 86.56(12) . . ?
C20 O1 Ir1 118.4(2) . . ?
C2 N1 Ir1 136.5(2) . . ?
C22 N1 Ir1 115.2(2) . . ?
C22 N1 C2 107.9(3) . . ?
C4 N2 Ir1 129.8(2) . . ?
C6 N2 Ir1 112.0(2) . . ?
C6 N2 C4 118.0(3) . . ?
C14 N3 Ir1 137.9(2) . . ?
C23 N3 Ir1 114.4(2) . . ?
C23 N3 C14 107.4(2) . . ?
C3 N4 C16 123.1(3) . . ?
C22 N4 C3 107.0(3) . . ?
C22 N4 C16 129.2(3) . . ?
C17 C1 Ir1 127.6(2) . . ?
C17 C1 C18 117.1(3) . . ?
C18 C1 Ir1 115.3(2) . . ?
C12 N5 C7 124.0(3) . . ?
C23 N5 C7 128.5(3) . . ?
C23 N5 C12 107.5(3) . . ?
N1 C2 C8 131.7(3) . . ?
C3 C2 N1 108.0(3) . . ?
C3 C2 C8 120.3(3) . . ?
C2 C3 N4 106.4(3) . . ?
C2 C3 C57 122.7(3) . . ?
C57 C3 N4 131.0(3) . . ?
N2 C4 C55 119.9(3) . . ?
C54 C4 N2 120.4(3) . . ?
C54 C4 C55 119.7(3) . . ?
C13 C5 C22 110.9(3) . . ?
C49 C5 C13 122.7(3) . . ?
C49 C5 C22 126.4(3) . . ?
N2 C6 C20 117.4(3) . . ?
N2 C6 C33 123.8(3) . . ?
C33 C6 C20 118.8(3) . . ?
C26 C7 N5 118.8(3) . . ?
C26 C7 C40 121.6(3) . . ?
C40 C7 N5 119.6(3) . . ?
C31 C8 C2 117.2(3) . . ?
C32 C9 C14 117.5(3) . . ?
C11 C10 C21 130.2(3) . . ?
C11 C10 C27 121.1(3) . . ?
C27 C10 C21 108.7(3) . . ?
C50 C11 C10 118.4(3) . . ?
C14 C12 N5 106.5(3) . . ?
C36 C12 N5 131.0(3) . . ?
C36 C12 C14 122.5(3) . . ?
C5 C13 Ir1 116.3(2) . . ?
C19 C13 Ir1 128.1(2) . . ?
C19 C13 C5 115.6(3) . . ?
C9 C14 N3 131.8(3) . . ?
C9 C14 C12 120.1(3) . . ?
C12 C14 N3 108.1(3) . . ?
C21 C15 C52 111.4(3) . . ?
C49 C15 C21 119.2(3) . . ?
C49 C15 C52 129.4(3) . . ?
C24 C16 N4 118.6(3) . . ?
C28 C16 N4 120.3(3) . . ?
C28 C16 C24 121.0(3) . . ?
C51 C17 C1 121.0(3) . . ?
C1 C18 C23 112.4(3) . . ?
C53 C18 C1 122.5(3) . . ?
C53 C18 C23 125.1(3) . . ?
C21 C19 C13 121.4(3) . . ?
O1 C20 C6 115.6(3) . . ?
O2 C20 O1 126.4(3) . . ?
O2 C20 C6 118.0(3) . . ?
C15 C21 C10 107.5(3) . . ?
C19 C21 C10 131.1(3) . . ?
C19 C21 C15 121.4(3) . . ?
N1 C22 N4 110.7(3) . . ?
N1 C22 C5 117.6(3) . . ?
N4 C22 C5 131.6(3) . . ?
N3 C23 N5 110.4(3) . . ?
N3 C23 C18 117.6(3) . . ?
N5 C23 C18 132.0(3) . . ?
C45 C24 C16 119.3(3) . . ?
C50 C25 C34 121.5(3) . . ?
C7 C26 C60 119.2(3) . . ?
C10 C27 C52 110.7(3) . . ?
C34 C27 C10 120.1(3) . . ?
C34 C27 C52 129.2(3) . . ?
C16 C28 C29 119.3(3) . . ?
C44 C29 C28 120.5(4) . . ?
C37 C30 C55 121.4(3) . . ?
C8 C31 C48 122.1(3) . . ?
C9 C32 C47 121.4(4) . . ?
C61 C33 C6 119.1(4) . . ?
C27 C34 C25 118.6(4) . . ?
C54 C35 C37 121.2(4) . . ?
C47 C36 C12 117.3(4) . . ?
C30 C37 C35 119.1(4) . . ?
C58 C39 C65 118.7(4) . . ?
C7 C40 C59 118.7(3) . . ?
C58 C41 C43 111.1(3) . . ?
C58 C41 C62 120.7(4) . . ?
C62 C41 C43 128.1(4) . . ?
C41 C43 C38 112.5(3) . . ?
C41 C43 C42 110.7(3) . . ?
C42 C43 C38 110.0(3) . . ?
C56 C43 C38 111.2(3) . . ?
C56 C43 C41 100.5(3) . . ?
C56 C43 C42 111.6(3) . . ?
C29 C44 C45 119.9(4) . . ?
C24 C45 C44 120.0(4) . . ?
C59 C46 C60 120.7(4) . . ?
C36 C47 C32 121.1(4) . . ?
C57 C48 C31 121.1(3) . . ?
C15 C49 C5 119.3(3) . . ?
C25 C50 C11 120.2(3) . . ?
C17 C51 C56 120.7(3) . . ?
C17 C51 C58 131.2(3) . . ?
C56 C51 C58 108.1(3) . . ?
C15 C52 C27 101.5(3) . . ?
C15 C52 C64 111.7(3) . . ?
C15 C52 C66 112.0(3) . . ?
C27 C52 C64 109.0(3) . . ?
C27 C52 C66 111.0(3) . . ?
C66 C52 C64 111.2(4) . . ?
C56 C53 C18 118.1(3) . . ?
C35 C54 C4 120.3(3) . . ?
C4 C55 C30 118.3(4) . . ?
C61 C55 C4 120.0(3) . . ?
C61 C55 C30 121.7(3) . . ?
C51 C56 C43 111.4(3) . . ?
C53 C56 C43 128.1(3) . . ?
C53 C56 C51 120.5(3) . . ?
C48 C57 C3 116.6(3) . . ?
C39 C58 C41 120.7(3) . . ?
C39 C58 C51 130.6(3) . . ?
C41 C58 C51 108.8(3) . . ?
C46 C59 C40 120.1(4) . . ?
C46 C60 C26 119.8(4) . . ?
C33 C61 C55 119.2(3) . . ?
C41 C62 C63 118.3(4) . . ?
C65 C63 C62 121.4(4) . . ?
C63 C65 C39 120.1(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.138(2) . ?
Ir1 N1 2.040(2) . ?
Ir1 N2 2.219(2) . ?
Ir1 N3 2.042(2) . ?
Ir1 C1 2.012(3) . ?
Ir1 C13 1.995(3) . ?
O1 C20 1.262(4) . ?
O2 C20 1.229(4) . ?
N1 C2 1.390(4) . ?
N1 C22 1.330(4) . ?
N2 C4 1.401(4) . ?
N2 C6 1.329(4) . ?
N3 C14 1.395(4) . ?
N3 C23 1.338(4) . ?
N4 C3 1.408(4) . ?
N4 C16 1.432(4) . ?
N4 C22 1.363(4) . ?
C1 C17 1.399(4) . ?
C1 C18 1.413(5) . ?
N5 C7 1.447(4) . ?
N5 C12 1.393(4) . ?
N5 C23 1.372(4) . ?
C2 C3 1.389(4) . ?
C2 C8 1.396(5) . ?
C3 C57 1.399(4) . ?
C4 C54 1.393(5) . ?
C4 C55 1.414(5) . ?
C5 C13 1.434(4) . ?
C5 C22 1.456(4) . ?
C5 C49 1.397(5) . ?
C6 C20 1.517(5) . ?
C6 C33 1.409(5) . ?
C7 C26 1.364(5) . ?
C7 C40 1.387(5) . ?
C8 C31 1.379(5) . ?
C9 C14 1.397(5) . ?
C9 C32 1.377(5) . ?
C10 C11 1.391(4) . ?
C10 C21 1.471(4) . ?
C10 C27 1.399(5) . ?
C11 C50 1.391(5) . ?
C12 C14 1.395(5) . ?
C12 C36 1.381(5) . ?
C13 C19 1.411(4) . ?
C15 C21 1.410(4) . ?
C15 C49 1.383(5) . ?
C15 C52 1.509(5) . ?
C16 C24 1.389(5) . ?
C16 C28 1.377(5) . ?
C17 C51 1.386(5) . ?
C18 C23 1.451(5) . ?
C18 C53 1.403(5) . ?
C19 C21 1.379(5) . ?
C24 C45 1.381(5) . ?
C25 C34 1.388(5) . ?
C25 C50 1.390(6) . ?
C26 C60 1.393(5) . ?
C27 C34 1.384(5) . ?
C27 C52 1.521(5) . ?
C28 C29 1.383(5) . ?
C29 C44 1.380(6) . ?
C30 C37 1.350(6) . ?
C30 C55 1.425(5) . ?
C31 C48 1.404(5) . ?
C32 C47 1.412(6) . ?
C33 C61 1.364(5) . ?
C35 C37 1.417(5) . ?
C35 C54 1.361(5) . ?
C36 C47 1.371(6) . ?
C38 C43 1.549(5) . ?
C39 C58 1.395(5) . ?
C39 C65 1.404(5) . ?
C40 C59 1.386(5) . ?
C41 C43 1.523(5) . ?
C41 C58 1.388(5) . ?
C41 C62 1.396(5) . ?
C42 C43 1.525(6) . ?
C43 C56 1.518(5) . ?
C44 C45 1.392(6) . ?
C46 C59 1.373(6) . ?
C46 C60 1.376(6) . ?
C48 C57 1.378(5) . ?
C51 C56 1.393(5) . ?
C51 C58 1.460(5) . ?
C52 C64 1.559(6) . ?
C52 C66 1.530(6) . ?
C53 C56 1.387(5) . ?
C55 C61 1.398(6) . ?
C62 C63 1.394(6) . ?
C63 C65 1.383(6) . ?
