#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:15:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306320.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_4306320
loop_
_publ_author_name
'Stefano Stagni'
'Silvia Colella'
'Antonio Palazzi'
'Giovanni Valenti'
'Stefano Zacchini'
'Francesco Paolucci'
'Massimo Marcaccio'
'Rodrigo Q. Albuquerque'
'Luisa De Cola'
_publ_contact_author_address
;Dipartimento di Chimica Fisica e Inorganica
Viale Risorgimento 4
40136 
Bologna
Italy
;
_publ_contact_author_email       stefano.stagni@unibo.it
_publ_contact_author_fax         '+39 0512093690'
_publ_contact_author_name        'Stefano Stagni'
_publ_contact_author_phone       '+39 0516446496'
_publ_section_title
;
Essential Role of the Ancillary Ligand in the Color Tuning of Iridium
Tetrazolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10509
_journal_page_last               10521
_journal_paper_doi               10.1021/ic801157k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C28 H19 Br Ir N7'
_chemical_formula_weight         725.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.631(3)
_cell_length_b                   9.1592(18)
_cell_length_c                   18.092(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2502.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23545
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    6.963
_exptl_absorpt_correction_T_max  0.4423
_exptl_absorpt_correction_T_min  0.3096
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.710
_refine_diff_density_min         -2.210
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4425
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0916P)²+94.7325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2179
_reflns_number_gt                3882
_reflns_number_total             4425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801157k_si_002_4.cif
_cod_data_source_block           IrBrPyTz
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2503.0(9)
_cod_database_code               4306320
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.22953(5) 0.50820(7) 0.27024(4) 0.0323(3) Uani 1 1 d . . .
N1 N 0.1119(10) 0.5536(18) 0.2866(9) 0.037(3) Uani 1 1 d . . .
N2 N 0.0913(11) 0.6064(19) 0.3457(10) 0.045(4) Uani 1 1 d . . .
N3 N 0.0060(12) 0.588(2) 0.3215(12) 0.054(4) Uani 1 1 d . . .
N4 N -0.0286(12) 0.5188(18) 0.2480(12) 0.047(4) Uani 1 1 d . . .
C1 C 0.0384(13) 0.4994(18) 0.2291(12) 0.037(4) Uani 1 1 d U . .
C2 C 0.0418(11) 0.433(2) 0.1582(11) 0.036(3) Uani 1 1 d U . .
C3 C -0.0333(13) 0.386(2) 0.0904(11) 0.043(4) Uani 1 1 d U . .
H3 H -0.0897 0.3981 0.0885 0.052 Uiso 1 1 calc R . .
C4 C -0.0220(13) 0.322(2) 0.0276(12) 0.047(4) Uani 1 1 d U . .
H4 H -0.0711 0.2938 -0.0188 0.057 Uiso 1 1 calc R . .
Br1 Br 0.07915(18) 0.2020(3) -0.05009(14) 0.0700(8) Uani 1 1 d . . .
C5 C 0.0605(13) 0.300(2) 0.0325(12) 0.045(4) Uani 1 1 d U . .
C6 C 0.1339(13) 0.349(2) 0.1019(11) 0.039(4) Uani 1 1 d U . .
H6 H 0.1908 0.3363 0.1053 0.047 Uiso 1 1 calc R . .
N5 N 0.1225(10) 0.4134(16) 0.1624(8) 0.033(3) Uani 1 1 d . . .
N6 N 0.2240(10) 0.6899(17) 0.2038(8) 0.035(3) Uani 1 1 d . . .
C7 C 0.1695(15) 0.803(2) 0.1928(13) 0.048(4) Uani 1 1 d U . .
H7 H 0.1299 0.7997 0.2169 0.058 Uiso 1 1 calc R . .
C8 C 0.1689(16) 0.923(3) 0.1484(15) 0.057(4) Uani 1 1 d U . .
H8 H 0.1301 0.9995 0.1434 0.068 Uiso 1 1 calc R . .
C9 C 0.2254(18) 0.932(3) 0.1109(16) 0.066(5) Uani 1 1 d U . .
H9 H 0.2253 1.0127 0.0796 0.079 Uiso 1 1 calc R . .
C10 C 0.2834(16) 0.815(3) 0.1215(15) 0.060(4) Uani 1 1 d U . .
H10 H 0.3228 0.8168 0.0972 0.072 Uiso 1 1 calc R . .
C11 C 0.2821(13) 0.697(2) 0.1675(12) 0.045(4) Uani 1 1 d U . .
C12 C 0.3394(13) 0.568(2) 0.1856(12) 0.044(3) Uani 1 1 d U . .
C13 C 0.4017(14) 0.551(3) 0.1538(13) 0.050(4) Uani 1 1 d U . .
H13 H 0.4085 0.6232 0.1207 0.060 Uiso 1 1 calc R . .
C14 C 0.4540(14) 0.426(3) 0.1717(14) 0.055(4) Uani 1 1 d U . .
H14 H 0.4980 0.4153 0.1532 0.066 Uiso 1 1 calc R . .
C15 C 0.4385(14) 0.318(3) 0.2181(13) 0.055(4) Uani 1 1 d U . .
H15 H 0.4716 0.2329 0.2283 0.066 Uiso 1 1 calc R . .
C16 C 0.3762(13) 0.332(3) 0.2500(12) 0.047(4) Uani 1 1 d U . .
H16 H 0.3677 0.2566 0.2806 0.057 Uiso 1 1 calc R . .
C17 C 0.3248(12) 0.464(2) 0.2346(11) 0.039(3) Uani 1 1 d U . .
N7 N 0.2514(10) 0.3309(18) 0.3452(9) 0.039(4) Uani 1 1 d . . .
C18 C 0.2162(14) 0.201(2) 0.3227(13) 0.050(4) Uani 1 1 d U . .
H18 H 0.1774 0.1877 0.2684 0.060 Uiso 1 1 calc R . .
C19 C 0.2332(15) 0.082(3) 0.3752(14) 0.057(4) Uani 1 1 d U . .
H19 H 0.2057 -0.0080 0.3571 0.068 Uiso 1 1 calc R . .
C20 C 0.2897(16) 0.101(3) 0.4512(14) 0.061(4) Uani 1 1 d U . .
H20 H 0.3027 0.0243 0.4879 0.073 Uiso 1 1 calc R . .
C21 C 0.3311(15) 0.238(3) 0.4780(13) 0.057(4) Uani 1 1 d U . .
H21 H 0.3717 0.2514 0.5317 0.069 Uiso 1 1 calc R . .
C22 C 0.3105(12) 0.350(2) 0.4238(11) 0.043(4) Uani 1 1 d U . .
C23 C 0.3523(13) 0.497(2) 0.4445(13) 0.046(4) Uani 1 1 d U . .
C24 C 0.4123(13) 0.538(3) 0.5161(13) 0.052(4) Uani 1 1 d U . .
H24 H 0.4299 0.4747 0.5601 0.062 Uiso 1 1 calc R . .
C25 C 0.4489(14) 0.675(3) 0.5260(14) 0.057(4) Uani 1 1 d U . .
H25 H 0.4917 0.7037 0.5764 0.069 Uiso 1 1 calc R . .
C26 C 0.4228(14) 0.769(3) 0.4624(14) 0.057(4) Uani 1 1 d U . .
H26 H 0.4490 0.8611 0.4702 0.069 Uiso 1 1 calc R . .
C27 C 0.3573(13) 0.733(3) 0.3849(13) 0.052(4) Uani 1 1 d U . .
H27 H 0.3393 0.7996 0.3424 0.062 Uiso 1 1 calc R . .
C28 C 0.3195(12) 0.591(2) 0.3734(11) 0.043(4) Uani 1 1 d 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'
Br Br -0.2901 2.4595 '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'
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
C17 Ir1 C28 89.7(7) . . ?
C17 Ir1 N6 79.7(7) . . ?
C28 Ir1 N6 94.1(8) . . ?
C17 Ir1 N7 96.2(7) . . ?
C28 Ir1 N7 80.1(8) . . ?
N6 Ir1 N7 172.9(6) . . ?
C17 Ir1 N1 170.0(7) . . ?
C28 Ir1 N1 99.7(7) . . ?
N6 Ir1 N1 96.0(6) . . ?
N7 Ir1 N1 89.0(6) . . ?
C17 Ir1 N5 95.2(7) . . ?
C28 Ir1 N5 174.8(7) . . ?
N6 Ir1 N5 88.8(5) . . ?
N7 Ir1 N5 97.4(6) . . ?
N1 Ir1 N5 75.6(6) . . ?
C1 N1 N2 107.5(16) . . ?
C1 N1 Ir1 114.6(13) . . ?
N2 N1 Ir1 137.2(13) . . ?
N3 N2 N1 106.8(16) . . ?
N2 N3 N4 110.0(16) . . ?
C1 N4 N3 105.0(17) . . ?
N4 C1 N1 110.6(18) . . ?
N4 C1 C2 130.1(18) . . ?
N1 C1 C2 119.2(18) . . ?
N5 C2 C3 121.4(18) . . ?
N5 C2 C1 114.9(16) . . ?
C3 C2 C1 123.7(18) . . ?
C4 C3 C2 118.6(19) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 120.1(18) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.0(19) . . ?
C4 C5 Br1 121.5(14) . . ?
C6 C5 Br1 119.5(16) . . ?
N5 C6 C5 120.6(19) . . ?
N5 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C2 N5 C6 120.3(16) . . ?
C2 N5 Ir1 115.1(12) . . ?
C6 N5 Ir1 124.5(13) . . ?
C7 N6 C11 117.3(17) . . ?
C7 N6 Ir1 125.7(14) . . ?
C11 N6 Ir1 117.1(13) . . ?
N6 C7 C8 124(2) . . ?
N6 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C7 C8 C9 120(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 117(2) . . ?
C8 C9 H9 121.3 . . ?
C10 C9 H9 121.3 . . ?
C11 C10 C9 120(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 N6 121(2) . . ?
C10 C11 C12 127(2) . . ?
N6 C11 C12 111.9(17) . . ?
C13 C12 C17 123(2) . . ?
C13 C12 C11 122(2) . . ?
C17 C12 C11 115.1(17) . . ?
C12 C13 C14 120(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 118(2) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
C16 C15 C14 123(2) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C15 C16 C17 119(2) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C12 C17 C16 116.8(18) . . ?
C12 C17 Ir1 116.2(14) . . ?
C16 C17 Ir1 126.9(16) . . ?
C18 N7 C22 118.3(18) . . ?
C18 N7 Ir1 125.5(13) . . ?
C22 N7 Ir1 116.1(14) . . ?
N7 C18 C19 124(2) . . ?
N7 C18 H18 117.9 . . ?
C19 C18 H18 117.9 . . ?
C20 C19 C18 117(2) . . ?
C20 C19 H19 121.4 . . ?
C18 C19 H19 121.4 . . ?
C19 C20 C21 121(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 119(2) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 N7 121(2) . . ?
C21 C22 C23 123.4(19) . . ?
N7 C22 C23 115.9(18) . . ?
C24 C23 C28 123(2) . . ?
C24 C23 C22 126(2) . . ?
C28 C23 C22 110.6(17) . . ?
C23 C24 C25 120(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 120(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 122(2) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C28 118(2) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C27 C28 C23 115.7(18) . . ?
C27 C28 Ir1 127.0(16) . . ?
C23 C28 Ir1 117.3(15) . . ?
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 C17 1.987(19) . ?
Ir1 C28 1.991(19) . ?
Ir1 N6 2.033(15) . ?
Ir1 N7 2.048(16) . ?
Ir1 N1 2.137(15) . ?
Ir1 N5 2.196(14) . ?
N1 C1 1.33(2) . ?
N1 N2 1.34(2) . ?
N2 N3 1.31(2) . ?
N3 N4 1.36(3) . ?
N4 C1 1.31(3) . ?
C1 C2 1.44(3) . ?
C2 N5 1.32(2) . ?
C2 C3 1.40(2) . ?
C3 C4 1.36(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.35(3) . ?
C4 H4 0.9300 . ?
Br1 C5 1.87(2) . ?
C5 C6 1.41(3) . ?
C6 N5 1.32(2) . ?
C6 H6 0.9300 . ?
N6 C7 1.34(3) . ?
N6 C11 1.38(2) . ?
C7 C8 1.36(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.37(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.40(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.36(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.47(3) . ?
C12 C13 1.39(3) . ?
C12 C17 1.39(3) . ?
C13 C14 1.39(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.39(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.39(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.44(3) . ?
C16 H16 0.9300 . ?
N7 C18 1.31(3) . ?
N7 C22 1.36(2) . ?
C18 C19 1.40(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.31(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.41(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.36(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.49(3) . ?
C23 C24 1.32(3) . ?
C23 C28 1.45(3) . ?
C24 C25 1.37(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.35(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.41(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.41(3) . ?
C27 H27 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
C17 Ir1 N1 C1 26(5) . . . . ?
C28 Ir1 N1 C1 -174.8(14) . . . . ?
N6 Ir1 N1 C1 90.0(13) . . . . ?
N7 Ir1 N1 C1 -95.0(13) . . . . ?
N5 Ir1 N1 C1 2.9(12) . . . . ?
C17 Ir1 N1 N2 -166(4) . . . . ?
C28 Ir1 N1 N2 -6(2) . . . . ?
N6 Ir1 N1 N2 -101.7(19) . . . . ?
N7 Ir1 N1 N2 73.3(19) . . . . ?
N5 Ir1 N1 N2 171.2(19) . . . . ?
C1 N1 N2 N3 -2(2) . . . . ?
Ir1 N1 N2 N3 -171.2(15) . . . . ?
N1 N2 N3 N4 2(2) . . . . ?
N2 N3 N4 C1 -1(2) . . . . ?
N3 N4 C1 N1 0(2) . . . . ?
N3 N4 C1 C2 -179.6(19) . . . . ?
N2 N1 C1 N4 2(2) . . . . ?
Ir1 N1 C1 N4 173.4(12) . . . . ?
N2 N1 C1 C2 -179.0(16) . . . . ?
Ir1 N1 C1 C2 -7(2) . . . . ?
N4 C1 C2 N5 -171.7(19) . . . . ?
N1 C1 C2 N5 9(2) . . . . ?
N4 C1 C2 C3 6(3) . . . . ?
N1 C1 C2 C3 -173.2(18) . . . . ?
N5 C2 C3 C4 -1(3) . . . . ?
C1 C2 C3 C4 -178.9(18) . . . . ?
C2 C3 C4 C5 3(3) . . . . ?
C3 C4 C5 C6 -3(3) . . . . ?
C3 C4 C5 Br1 176.3(16) . . . . ?
C4 C5 C6 N5 2(3) . . . . ?
Br1 C5 C6 N5 -177.5(14) . . . . ?
C3 C2 N5 C6 0(3) . . . . ?
C1 C2 N5 C6 177.9(16) . . . . ?
C3 C2 N5 Ir1 176.1(14) . . . . ?
C1 C2 N5 Ir1 -6.1(19) . . . . ?
C5 C6 N5 C2 0(3) . . . . ?
C5 C6 N5 Ir1 -175.9(13) . . . . ?
C17 Ir1 N5 C2 -174.1(13) . . . . ?
C28 Ir1 N5 C2 29(9) . . . . ?
N6 Ir1 N5 C2 -94.6(13) . . . . ?
N7 Ir1 N5 C2 89.0(13) . . . . ?
N1 Ir1 N5 C2 2.0(12) . . . . ?
C17 Ir1 N5 C6 1.7(15) . . . . ?
C28 Ir1 N5 C6 -156(8) . . . . ?
N6 Ir1 N5 C6 81.3(15) . . . . ?
N7 Ir1 N5 C6 -95.2(14) . . . . ?
N1 Ir1 N5 C6 177.8(15) . . . . ?
C17 Ir1 N6 C7 -178.7(17) . . . . ?
C28 Ir1 N6 C7 -89.8(16) . . . . ?
N7 Ir1 N6 C7 -124(5) . . . . ?
N1 Ir1 N6 C7 10.4(16) . . . . ?
N5 Ir1 N6 C7 85.8(16) . . . . ?
C17 Ir1 N6 C11 0.7(14) . . . . ?
C28 Ir1 N6 C11 89.6(14) . . . . ?
N7 Ir1 N6 C11 55(5) . . . . ?
N1 Ir1 N6 C11 -170.2(13) . . . . ?
N5 Ir1 N6 C11 -94.8(14) . . . . ?
C11 N6 C7 C8 0(3) . . . . ?
Ir1 N6 C7 C8 179.3(16) . . . . ?
N6 C7 C8 C9 1(4) . . . . ?
C7 C8 C9 C10 -1(4) . . . . ?
C8 C9 C10 C11 0(4) . . . . ?
C9 C10 C11 N6 1(4) . . . . ?
C9 C10 C11 C12 -179(2) . . . . ?
C7 N6 C11 C10 -1(3) . . . . ?
Ir1 N6 C11 C10 179.9(17) . . . . ?
C7 N6 C11 C12 178.8(17) . . . . ?
Ir1 N6 C11 C12 -1(2) . . . . ?
C10 C11 C12 C13 -2(4) . . . . ?
N6 C11 C12 C13 178.7(19) . . . . ?
C10 C11 C12 C17 180(2) . . . . ?
N6 C11 C12 C17 0(3) . . . . ?
C17 C12 C13 C14 -1(3) . . . . ?
C11 C12 C13 C14 -179(2) . . . . ?
C12 C13 C14 C15 3(3) . . . . ?
C13 C14 C15 C16 -3(3) . . . . ?
C14 C15 C16 C17 0(3) . . . . ?
C13 C12 C17 C16 -2(3) . . . . ?
C11 C12 C17 C16 176.6(18) . . . . ?
C13 C12 C17 Ir1 -178.1(16) . . . . ?
C11 C12 C17 Ir1 0(2) . . . . ?
C15 C16 C17 C12 2(3) . . . . ?
C15 C16 C17 Ir1 178.2(16) . . . . ?
C28 Ir1 C17 C12 -94.7(16) . . . . ?
N6 Ir1 C17 C12 -0.5(15) . . . . ?
N7 Ir1 C17 C12 -174.7(15) . . . . ?
N1 Ir1 C17 C12 65(5) . . . . ?
N5 Ir1 C17 C12 87.3(15) . . . . ?
C28 Ir1 C17 C16 89.4(18) . . . . ?
N6 Ir1 C17 C16 -176.4(18) . . . . ?
N7 Ir1 C17 C16 9.4(18) . . . . ?
N1 Ir1 C17 C16 -111(4) . . . . ?
N5 Ir1 C17 C16 -88.6(17) . . . . ?
C17 Ir1 N7 C18 -87.4(18) . . . . ?
C28 Ir1 N7 C18 -176.0(18) . . . . ?
N6 Ir1 N7 C18 -141(4) . . . . ?
N1 Ir1 N7 C18 84.0(17) . . . . ?
N5 Ir1 N7 C18 8.6(18) . . . . ?
C17 Ir1 N7 C22 89.6(14) . . . . ?
C28 Ir1 N7 C22 1.0(13) . . . . ?
N6 Ir1 N7 C22 36(6) . . . . ?
N1 Ir1 N7 C22 -99.0(14) . . . . ?
N5 Ir1 N7 C22 -174.4(13) . . . . ?
C22 N7 C18 C19 2(3) . . . . ?
Ir1 N7 C18 C19 179.2(17) . . . . ?
N7 C18 C19 C20 -2(4) . . . . ?
C18 C19 C20 C21 0(4) . . . . ?
C19 C20 C21 C22 1(4) . . . . ?
C20 C21 C22 N7 0(3) . . . . ?
C20 C21 C22 C23 -178(2) . . . . ?
C18 N7 C22 C21 -1(3) . . . . ?
Ir1 N7 C22 C21 -178.5(16) . . . . ?
C18 N7 C22 C23 176.4(18) . . . . ?
Ir1 N7 C22 C23 -1(2) . . . . ?
C21 C22 C23 C24 -1(3) . . . . ?
N7 C22 C23 C24 -179(2) . . . . ?
C21 C22 C23 C28 178(2) . . . . ?
N7 C22 C23 C28 0(2) . . . . ?
C28 C23 C24 C25 -2(3) . . . . ?
C22 C23 C24 C25 177(2) . . . . ?
C23 C24 C25 C26 1(3) . . . . ?
C24 C25 C26 C27 1(3) . . . . ?
C25 C26 C27 C28 -2(3) . . . . ?
C26 C27 C28 C23 1(3) . . . . ?
C26 C27 C28 Ir1 -177.7(15) . . . . ?
C24 C23 C28 C27 1(3) . . . . ?
C22 C23 C28 C27 -177.6(17) . . . . ?
C24 C23 C28 Ir1 179.4(17) . . . . ?
C22 C23 C28 Ir1 1(2) . . . . ?
C17 Ir1 C28 C27 80.9(18) . . . . ?
N6 Ir1 C28 C27 1.3(18) . . . . ?
N7 Ir1 C28 C27 177.2(18) . . . . ?
N1 Ir1 C28 C27 -95.5(17) . . . . ?
N5 Ir1 C28 C27 -122(8) . . . . ?
C17 Ir1 C28 C23 -97.3(16) . . . . ?
N6 Ir1 C28 C23 -177.0(15) . . . . ?
N7 Ir1 C28 C23 -1.0(14) . . . . ?
N1 Ir1 C28 C23 86.2(15) . . . . ?
N5 Ir1 C28 C23 60(9) . . . . ?
