#------------------------------------------------------------------------------
#$Date: 2021-03-31 07:42:29 +0300 (Wed, 31 Mar 2021) $
#$Revision: 263481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/25/7242573.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_7242573
loop_
_publ_author_name
'Pradhan, Kahnu Charan'
'Kisan, Hemanta K.'
'Pal, Satyanarayan'
_publ_section_title
;
 Unexpected ortho C--H bond activation in coordinated 7,8-benzoquinoline:
 synthesis and characterisation of heteroleptic Ir(iii)-7,8-benzoquinoline
 complexes
;
_journal_issue                   21
_journal_name_full               'RSC Advances'
_journal_page_first              12578
_journal_page_last               12582
_journal_paper_doi               10.1039/D1RA00860A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C32 H22 Cl Ir N4 O'
_chemical_formula_sum            'C32 H22 Cl Ir N4 O'
_chemical_formula_weight         706.21
_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_method           SHELXL-2014/7
_audit_update_record
;
2020-12-17 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.745(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2148(14)
_cell_length_b                   28.241(5)
_cell_length_c                   10.6998(14)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.46
_cell_volume                     2620.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 V2014.1 (Farrugia,2014)'
_computing_publication_material  'Wingx V2014.1 (Farrugia,2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  MoKα
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1568
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            78829
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.412
_diffrn_reflns_theta_min         2.457
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.231
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0336
_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)+(0.0197P)²+2.8671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3948
_reflns_number_total             5389
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra00860a2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242573
_shelx_shelxl_version_number     2014/7
_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_min   0.303
_shelx_estimated_absorpt_t_max   0.343
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
O1 O 0.5452(4) 0.02429(13) 0.1932(4) 0.0637(10) Uani 1 1 d . . . . .
H1A H 0.6381 0.0295 0.2248 0.095 Uiso 1 1 calc R U . . .
N4 N 0.4729(4) 0.06365(15) 0.1504(4) 0.0439(10) Uani 1 1 d . . . . .
C8 C 0.7437(7) 0.2833(2) 0.0392(6) 0.0698(17) Uani 1 1 d . . . . .
H8 H 0.7770 0.3118 0.0145 0.084 Uiso 1 1 calc R U . . .
C32 C 0.3233(6) 0.0627(2) 0.0966(5) 0.0591(15) Uani 1 1 d . . . . .
H32 H 0.2687 0.0346 0.0902 0.071 Uiso 1 1 calc R U . . .
C10 C 0.6892(7) 0.2358(2) 0.2056(5) 0.0624(16) Uani 1 1 d . . . . .
H10 H 0.6854 0.2339 0.2912 0.075 Uiso 1 1 calc R U . . .
C9 C 0.7379(7) 0.2779(2) 0.1634(6) 0.0708(18) Uani 1 1 d . . . . .
H9 H 0.7675 0.3030 0.2226 0.085 Uiso 1 1 calc R U . . .
Cl1 Cl 0.55155(16) 0.14876(5) 0.35717(12) 0.0581(4) Uani 1 1 d . . . . .
Ir1 Ir 0.57463(2) 0.13078(2) 0.14850(2) 0.03572(7) Uani 1 1 d . . . . .
N1 N 0.5811(4) 0.12230(12) -0.0392(3) 0.0327(9) Uani 1 1 d . . . . .
C13 C 0.6135(5) 0.16344(17) -0.0930(4) 0.0364(11) Uani 1 1 d . . . . .
N2 N 0.8191(4) 0.06168(14) 0.2520(3) 0.0361(9) Uani 1 1 d . . . . .
C14 C 0.7958(5) 0.10862(18) 0.2271(4) 0.0396(11) Uani 1 1 d . . . . .
N3 N 0.3353(5) 0.14562(16) 0.0629(4) 0.0462(11) Uani 1 1 d . . . . .
C11 C 0.6464(5) 0.19684(17) 0.1221(4) 0.0413(12) Uani 1 1 d . . . . .
C21 C 1.1378(8) -0.0777(3) 0.4198(6) 0.0718(19) Uani 1 1 d . . . . .
H21 H 1.2351 -0.0905 0.4618 0.086 Uiso 1 1 calc R U . . .
C15 C 0.9305(6) 0.1366(2) 0.2561(5) 0.0539(14) Uani 1 1 d . . . . .
H15 H 0.9217 0.1691 0.2419 0.065 Uiso 1 1 calc R U . . .
C26 C 0.9626(5) 0.04072(18) 0.3029(4) 0.0385(11) Uani 1 1 d . . . . .
C17 C 1.0951(5) 0.0682(2) 0.3314(5) 0.0477(13) Uani 1 1 d . . . . .
C30 C 0.0839(7) 0.1099(3) -0.0123(6) 0.083(2) Uani 1 1 d . . . . .
H30 H 0.0214 0.0832 -0.0248 0.100 Uiso 1 1 calc R U . . .
C16 C 1.0741(6) 0.1163(2) 0.3047(5) 0.0600(16) Uani 1 1 d . . . . .
H16 H 1.1604 0.1355 0.3204 0.072 Uiso 1 1 calc R U . . .
C3 C 0.5782(6) 0.1238(2) -0.2985(5) 0.0525(15) Uani 1 1 d . . . . .
H3 H 0.5737 0.1238 -0.3867 0.063 Uiso 1 1 calc R U . . .
C12 C 0.6525(5) 0.20354(17) -0.0078(4) 0.0399(11) Uani 1 1 d . . . . .
C2 C 0.5492(6) 0.0835(2) -0.2429(5) 0.0536(14) Uani 1 1 d . . . . .
H2 H 0.5270 0.0557 -0.2925 0.064 Uiso 1 1 calc R U . . .
C25 C 0.9739(6) -0.0099(2) 0.3283(4) 0.0461(13) Uani 1 1 d . . . . .
C20 C 1.1256(6) -0.0293(2) 0.3898(5) 0.0542(15) Uani 1 1 d . . . . .
C29 C 0.0221(7) 0.1543(3) -0.0517(7) 0.090(2) Uani 1 1 d . . . . .
H29 H -0.0840 0.1575 -0.0916 0.107 Uiso 1 1 calc R U . . .
C7 C 0.6992(6) 0.24577(18) -0.0521(5) 0.0507(13) Uani 1 1 d . . . . .
C4 C 0.6148(5) 0.16546(19) -0.2248(5) 0.0426(12) Uani 1 1 d . . . . .
C19 C 1.2565(7) 0.0006(3) 0.4204(6) 0.0703(18) Uani 1 1 d . . . . .
H19 H 1.3538 -0.0121 0.4630 0.084 Uiso 1 1 calc R U . . .
C28 C 0.1121(8) 0.1930(3) -0.0336(6) 0.079(2) Uani 1 1 d . . . . .
H28 H 0.0683 0.2227 -0.0595 0.094 Uiso 1 1 calc R U . . .
C5 C 0.6593(6) 0.2098(2) -0.2673(5) 0.0580(15) Uani 1 1 d . . . . .
H5 H 0.6590 0.2127 -0.3539 0.070 Uiso 1 1 calc R U . . .
C23 C 0.8673(8) -0.0876(2) 0.3268(6) 0.0733(18) Uani 1 1 d . . . . .
H23 H 0.7817 -0.1074 0.3046 0.088 Uiso 1 1 calc R U . . .
C22 C 1.0144(9) -0.1063(3) 0.3903(7) 0.081(2) Uani 1 1 d . . . . .
H22 H 1.0267 -0.1383 0.4118 0.097 Uiso 1 1 calc R U . . .
C31 C 0.2449(6) 0.1067(2) 0.0473(5) 0.0561(15) Uani 1 1 d . . . . .
C24 C 0.8483(6) -0.0407(2) 0.2974(6) 0.0608(15) Uani 1 1 d . . . . .
H24 H 0.7495 -0.0288 0.2558 0.073 Uiso 1 1 calc R U . . .
C18 C 1.2436(6) 0.0466(3) 0.3898(6) 0.0675(17) Uani 1 1 d . . . . .
H18 H 1.3321 0.0649 0.4064 0.081 Uiso 1 1 calc R U . . .
C1 C 0.5523(5) 0.08332(18) -0.1125(4) 0.0436(12) Uani 1 1 d . . . . .
H1 H 0.5337 0.0551 -0.0755 0.052 Uiso 1 1 calc R U . . .
C27 C 0.2696(6) 0.1883(2) 0.0236(5) 0.0584(15) Uani 1 1 d . . . . .
H27 H 0.3319 0.2150 0.0354 0.070 Uiso 1 1 calc R U . . .
C6 C 0.7009(6) 0.2468(2) -0.1857(6) 0.0595(15) Uani 1 1 d . . . . .
H6 H 0.7322 0.2744 -0.2165 0.071 Uiso 1 1 calc R U . . .
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'
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
N4 O1 H1A 109.5 . . ?
O1 N4 C32 118.6(4) . . ?
O1 N4 Ir1 126.4(3) . . ?
C32 N4 Ir1 114.9(4) . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
N4 C32 C31 117.9(5) . . ?
N4 C32 H32 121.1 . . ?
C31 C32 H32 121.1 . . ?
C11 C10 C9 121.2(5) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C8 C9 C10 122.4(5) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C14 Ir1 C11 90.72(19) . . ?
C14 Ir1 N1 90.72(15) . . ?
C11 Ir1 N1 81.48(16) . . ?
C14 Ir1 N4 96.09(18) . . ?
C11 Ir1 N4 171.72(16) . . ?
N1 Ir1 N4 93.69(14) . . ?
C14 Ir1 N3 173.36(19) . . ?
C11 Ir1 N3 95.63(18) . . ?
N1 Ir1 N3 88.29(13) . . ?
N4 Ir1 N3 77.42(16) . . ?
C14 Ir1 Cl1 94.19(12) . . ?
C11 Ir1 Cl1 94.10(13) . . ?
N1 Ir1 Cl1 173.44(10) . . ?
N4 Ir1 Cl1 90.11(11) . . ?
N3 Ir1 Cl1 87.32(10) . . ?
C1 N1 C13 118.9(4) . . ?
C1 N1 Ir1 127.8(3) . . ?
C13 N1 Ir1 113.3(3) . . ?
N1 C13 C4 121.9(4) . . ?
N1 C13 C12 116.7(4) . . ?
C4 C13 C12 121.4(4) . . ?
C14 N2 C26 124.3(4) . . ?
N2 C14 C15 115.7(4) . . ?
N2 C14 Ir1 117.1(3) . . ?
C15 C14 Ir1 127.2(4) . . ?
C27 N3 C31 119.6(5) . . ?
C27 N3 Ir1 126.9(4) . . ?
C31 N3 Ir1 113.5(3) . . ?
C10 C11 C12 115.3(5) . . ?
C10 C11 Ir1 132.4(4) . . ?
C12 C11 Ir1 112.4(3) . . ?
C22 C21 C20 122.6(6) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
N2 C26 C17 120.0(5) . . ?
N2 C26 C25 119.6(4) . . ?
C17 C26 C25 120.4(4) . . ?
C16 C17 C26 116.7(5) . . ?
C16 C17 C18 123.5(5) . . ?
C26 C17 C18 119.7(5) . . ?
C29 C30 C31 117.4(7) . . ?
C29 C30 H30 121.3 . . ?
C31 C30 H30 121.3 . . ?
C15 C16 C17 122.4(5) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C7 C12 C13 120.0(4) . . ?
C7 C12 C11 124.1(5) . . ?
C13 C12 C11 115.8(4) . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C24 C25 C20 118.0(5) . . ?
C24 C25 C26 124.6(4) . . ?
C20 C25 C26 117.3(5) . . ?
C21 C20 C19 122.2(6) . . ?
C21 C20 C25 118.0(6) . . ?
C19 C20 C25 119.8(6) . . ?
C28 C29 C30 121.5(6) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C12 C7 C8 117.2(5) . . ?
C12 C7 C6 117.5(5) . . ?
C8 C7 C6 125.3(5) . . ?
C3 C4 C13 116.6(5) . . ?
C3 C4 C5 126.6(5) . . ?
C13 C4 C5 116.7(5) . . ?
C18 C19 C20 121.7(5) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C29 C28 C27 119.4(6) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C24 C23 C22 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C21 C22 C23 119.4(6) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
N3 C31 C30 120.9(6) . . ?
N3 C31 C32 116.2(4) . . ?
C30 C31 C32 122.8(6) . . ?
C23 C24 C25 121.4(5) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C19 C18 C17 120.9(6) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N1 C1 C2 121.6(5) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
N3 C27 C28 121.2(6) . . ?
N3 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C5 C6 C7 122.6(5) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
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 N4 1.297(5) . ?
O1 H1A 0.8200 . ?
N4 C32 1.302(6) . ?
N4 Ir1 2.118(4) . ?
C8 C9 1.357(8) . ?
C8 C7 1.405(7) . ?
C8 H8 0.9300 . ?
C32 C31 1.445(7) . ?
C32 H32 0.9300 . ?
C10 C11 1.389(7) . ?
C10 C9 1.396(8) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
Cl1 Ir1 2.3683(12) . ?
Ir1 C14 2.023(5) . ?
Ir1 C11 2.031(5) . ?
Ir1 N1 2.043(3) . ?
Ir1 N3 2.124(4) . ?
N1 C1 1.326(5) . ?
N1 C13 1.373(6) . ?
C13 C4 1.416(6) . ?
C13 C12 1.422(6) . ?
N2 C14 1.355(6) . ?
N2 C26 1.381(5) . ?
C14 C15 1.414(7) . ?
N3 C27 1.351(6) . ?
N3 C31 1.355(7) . ?
C11 C12 1.422(6) . ?
C21 C22 1.344(9) . ?
C21 C20 1.398(8) . ?
C21 H21 0.9300 . ?
C15 C16 1.372(7) . ?
C15 H15 0.9300 . ?
C26 C17 1.391(7) . ?
C26 C25 1.451(7) . ?
C17 C16 1.388(7) . ?
C17 C18 1.434(7) . ?
C30 C29 1.381(9) . ?
C30 C31 1.406(7) . ?
C30 H30 0.9300 . ?
C16 H16 0.9300 . ?
C3 C2 1.353(7) . ?
C3 C4 1.392(7) . ?
C3 H3 0.9300 . ?
C12 C7 1.404(6) . ?
C2 C1 1.387(6) . ?
C2 H2 0.9300 . ?
C25 C24 1.395(7) . ?
C25 C20 1.438(6) . ?
C20 C19 1.419(8) . ?
C29 C28 1.347(9) . ?
C29 H29 0.9300 . ?
C7 C6 1.435(7) . ?
C4 C5 1.438(7) . ?
C19 C18 1.335(8) . ?
C19 H19 0.9300 . ?
C28 C27 1.378(7) . ?
C28 H28 0.9300 . ?
C5 C6 1.333(7) . ?
C5 H5 0.9300 . ?
C23 C24 1.360(7) . ?
C23 C22 1.399(8) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C24 H24 0.9300 . ?
C18 H18 0.9300 . ?
C1 H1 0.9300 . ?
C27 H27 0.9300 . ?
C6 H6 0.9300 . ?
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
O1 N4 C32 C31 -178.9(4) . . . . ?
Ir1 N4 C32 C31 -2.1(6) . . . . ?
C7 C8 C9 C10 0.2(10) . . . . ?
C11 C10 C9 C8 1.2(9) . . . . ?
C1 N1 C13 C4 0.9(6) . . . . ?
Ir1 N1 C13 C4 -176.5(3) . . . . ?
C1 N1 C13 C12 -176.4(4) . . . . ?
Ir1 N1 C13 C12 6.2(5) . . . . ?
C26 N2 C14 C15 0.3(6) . . . . ?
C26 N2 C14 Ir1 178.6(3) . . . . ?
C9 C10 C11 C12 -1.5(8) . . . . ?
C9 C10 C11 Ir1 178.7(4) . . . . ?
N2 C14 C15 C16 0.7(7) . . . . ?
Ir1 C14 C15 C16 -177.4(4) . . . . ?
C14 N2 C26 C17 -0.3(6) . . . . ?
C14 N2 C26 C25 178.7(4) . . . . ?
N2 C26 C17 C16 -0.7(7) . . . . ?
C25 C26 C17 C16 -179.7(4) . . . . ?
N2 C26 C17 C18 177.2(4) . . . . ?
C25 C26 C17 C18 -1.8(7) . . . . ?
C14 C15 C16 C17 -1.8(8) . . . . ?
C26 C17 C16 C15 1.8(8) . . . . ?
C18 C17 C16 C15 -176.1(5) . . . . ?
N1 C13 C12 C7 174.8(4) . . . . ?
C4 C13 C12 C7 -2.5(7) . . . . ?
N1 C13 C12 C11 -2.8(6) . . . . ?
C4 C13 C12 C11 179.9(4) . . . . ?
C10 C11 C12 C7 0.6(7) . . . . ?
Ir1 C11 C12 C7 -179.6(4) . . . . ?
C10 C11 C12 C13 178.1(4) . . . . ?
Ir1 C11 C12 C13 -2.0(5) . . . . ?
C4 C3 C2 C1 1.4(8) . . . . ?
N2 C26 C25 C24 4.1(7) . . . . ?
C17 C26 C25 C24 -176.9(5) . . . . ?
N2 C26 C25 C20 -175.8(4) . . . . ?
C17 C26 C25 C20 3.2(6) . . . . ?
C22 C21 C20 C19 -179.5(6) . . . . ?
C22 C21 C20 C25 1.7(8) . . . . ?
C24 C25 C20 C21 -2.4(7) . . . . ?
C26 C25 C20 C21 177.5(4) . . . . ?
C24 C25 C20 C19 178.8(5) . . . . ?
C26 C25 C20 C19 -1.3(7) . . . . ?
C31 C30 C29 C28 -0.1(10) . . . . ?
C13 C12 C7 C8 -176.8(5) . . . . ?
C11 C12 C7 C8 0.6(7) . . . . ?
C13 C12 C7 C6 1.9(7) . . . . ?
C11 C12 C7 C6 179.3(4) . . . . ?
C9 C8 C7 C12 -1.0(8) . . . . ?
C9 C8 C7 C6 -179.6(5) . . . . ?
C2 C3 C4 C13 -2.5(7) . . . . ?
C2 C3 C4 C5 175.1(5) . . . . ?
N1 C13 C4 C3 1.4(6) . . . . ?
C12 C13 C4 C3 178.5(4) . . . . ?
N1 C13 C4 C5 -176.4(4) . . . . ?
C12 C13 C4 C5 0.8(6) . . . . ?
C21 C20 C19 C18 179.1(5) . . . . ?
C25 C20 C19 C18 -2.2(8) . . . . ?
C30 C29 C28 C27 1.0(10) . . . . ?
C3 C4 C5 C6 -175.9(5) . . . . ?
C13 C4 C5 C6 1.6(7) . . . . ?
C20 C21 C22 C23 0.1(10) . . . . ?
C24 C23 C22 C21 -1.3(10) . . . . ?
C27 N3 C31 C30 1.7(7) . . . . ?
Ir1 N3 C31 C30 -177.7(4) . . . . ?
C27 N3 C31 C32 -177.6(4) . . . . ?
Ir1 N3 C31 C32 3.1(5) . . . . ?
C29 C30 C31 N3 -1.2(8) . . . . ?
C29 C30 C31 C32 178.0(6) . . . . ?
N4 C32 C31 N3 -0.7(7) . . . . ?
N4 C32 C31 C30 -179.9(5) . . . . ?
C22 C23 C24 C25 0.5(9) . . . . ?
C20 C25 C24 C23 1.4(8) . . . . ?
C26 C25 C24 C23 -178.5(5) . . . . ?
C20 C19 C18 C17 3.8(9) . . . . ?
C16 C17 C18 C19 176.0(6) . . . . ?
C26 C17 C18 C19 -1.8(8) . . . . ?
C13 N1 C1 C2 -2.1(7) . . . . ?
Ir1 N1 C1 C2 174.9(3) . . . . ?
C3 C2 C1 N1 1.0(8) . . . . ?
C31 N3 C27 C28 -0.7(7) . . . . ?
Ir1 N3 C27 C28 178.5(4) . . . . ?
C29 C28 C27 N3 -0.6(9) . . . . ?
C4 C5 C6 C7 -2.2(9) . . . . ?
C12 C7 C6 C5 0.5(8) . . . . ?
C8 C7 C6 C5 179.0(6) . . . . ?
