#------------------------------------------------------------------------------
#$Date: 2019-08-29 11:42:16 +0300 (Thu, 29 Aug 2019) $
#$Revision: 217826 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/35/7233547.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_7233547
loop_
_publ_author_name
'Kai Chao'
'Kuizhan Shao'
'Tai Peng'
'Dongxia Zhu'
'Yue Wang'
'Yu Liu'
'Zhongmin Su'
'Martin R. Bryce'
_publ_section_title
;
 New oxazoline- and thiazoline-containing heteroleptic iridium(III)
 complexes for highly-efficient phosphorescent organic light-emitting
 devices (PhOLEDs): colour tuning by varying the electroluminescence
 bandwidth
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6800
_journal_page_last               6806
_journal_paper_doi               10.1039/C3TC31463D
_journal_volume                  1
_journal_year                    2012
_chemical_formula_sum            'C31 H24 Ir N3 O S'
_chemical_formula_weight         678.79
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.5210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1220(10)
_cell_length_b                   9.7920(8)
_cell_length_c                   21.8210(19)
_cell_measurement_reflns_used    164
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.83
_cell_volume                     2578.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14885
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    5.290
_exptl_absorpt_correction_T_max  0.5246
_exptl_absorpt_correction_T_min  0.4494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0223P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                4251
_reflns_number_total             5681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2013-1-6800-1.cif
_cod_data_source_block           hthozs
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7233547
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.754454(12) 0.215049(17) 0.068940(7) 0.04242(6) Uani 1 1 d . . .
S1 S 0.48990(10) 0.37836(14) -0.08479(6) 0.0744(4) Uani 1 1 d . . .
C11 C 0.6571(3) 0.1377(5) 0.12921(17) 0.0481(10) Uani 1 1 d . . .
C22 C 0.8885(3) 0.1415(5) 0.12041(19) 0.0531(11) Uani 1 1 d . . .
O1 O 0.8572(2) 0.3170(3) 0.00952(12) 0.0525(7) Uani 1 1 d . . .
N2 N 0.7796(3) 0.0405(3) 0.02052(15) 0.0494(9) Uani 1 1 d . . .
N3 N 0.6171(2) 0.2826(3) 0.00740(14) 0.0431(7) Uani 1 1 d . . .
C26 C 0.7183(3) 0.3935(4) -0.07078(17) 0.0494(11) Uani 1 1 d . . .
C18 C 1.0210(4) -0.0473(6) 0.1297(3) 0.0836(17) Uani 1 1 d . . .
H18 H 1.0459 -0.1301 0.1153 0.100 Uiso 1 1 calc R . .
C8 C 0.5019(4) 0.0697(7) 0.2122(2) 0.0918(19) Uani 1 1 d . . .
H8 H 0.4490 0.0470 0.2386 0.110 Uiso 1 1 calc R . .
C30 C 0.9144(3) 0.4343(4) -0.07360(19) 0.0537(11) Uani 1 1 d . . .
H30 H 0.9866 0.4279 -0.0551 0.064 Uiso 1 1 calc R . .
C14 C 0.8372(5) -0.1860(5) -0.0444(3) 0.0863(18) Uani 1 1 d . . .
H14 H 0.8571 -0.2622 -0.0662 0.104 Uiso 1 1 calc R . .
N1 N 0.7387(3) 0.3828(3) 0.12231(13) 0.0460(8) Uani 1 1 d . . .
C28 C 0.7898(5) 0.5123(6) -0.1569(2) 0.0949(19) Uani 1 1 d . . .
H28 H 0.7770 0.5554 -0.1949 0.114 Uiso 1 1 calc R . .
C19 C 1.0754(4) 0.0111(7) 0.1812(3) 0.098(2) Uani 1 1 d . . .
H19 H 1.1369 -0.0314 0.2017 0.118 Uiso 1 1 calc R . .
C5 C 0.6745(3) 0.3671(5) 0.16996(18) 0.0530(11) Uani 1 1 d . . .
C6 C 0.6232(3) 0.2328(5) 0.17227(18) 0.0539(11) Uani 1 1 d . . .
C29 C 0.8972(4) 0.4981(5) -0.1292(2) 0.0701(14) Uani 1 1 d . . .
H29 H 0.9568 0.5318 -0.1484 0.084 Uiso 1 1 calc R . .
C17 C 0.9280(3) 0.0168(5) 0.0983(2) 0.0593(12) Uani 1 1 d . . .
C15 C 0.8986(4) -0.1490(5) 0.0086(3) 0.0766(15) Uani 1 1 d . . .
H15 H 0.9606 -0.2001 0.0227 0.092 Uiso 1 1 calc R . .
C16 C 0.8696(4) -0.0355(5) 0.0421(2) 0.0593(12) Uani 1 1 d . . .
C21 C 0.9452(4) 0.1984(5) 0.1731(2) 0.0655(13) Uani 1 1 d . . .
H21 H 0.9208 0.2802 0.1887 0.079 Uiso 1 1 calc R . .
C31 C 0.8277(3) 0.3772(4) -0.04263(17) 0.0439(9) Uani 1 1 d . . .
C20 C 1.0376(4) 0.1335(7) 0.2022(2) 0.0823(17) Uani 1 1 d . . .
H20 H 1.0750 0.1737 0.2368 0.099 Uiso 1 1 calc R . .
C3 C 0.7192(4) 0.5940(6) 0.2029(2) 0.0783(16) Uani 1 1 d . . .
H3 H 0.7132 0.6652 0.2306 0.094 Uiso 1 1 calc R . .
C13 C 0.7461(4) -0.1105(5) -0.0654(2) 0.0745(15) Uani 1 1 d . . .
H13 H 0.7026 -0.1350 -0.1011 0.089 Uiso 1 1 calc R . .
C12 C 0.7205(4) 0.0036(4) -0.0317(2) 0.0574(11) Uani 1 1 d . . .
H12 H 0.6598 0.0565 -0.0461 0.069 Uiso 1 1 calc R . .
C10 C 0.6153(4) 0.0065(5) 0.13244(19) 0.0652(13) Uani 1 1 d . . .
H10 H 0.6396 -0.0609 0.1069 0.078 Uiso 1 1 calc R . .
C27 C 0.7034(4) 0.4629(6) -0.1280(2) 0.0853(17) Uani 1 1 d . . .
H27 H 0.6318 0.4751 -0.1466 0.102 Uiso 1 1 calc R . .
C4 C 0.6659(4) 0.4745(6) 0.2111(2) 0.0685(14) Uani 1 1 d . . .
H4 H 0.6237 0.4642 0.2442 0.082 Uiso 1 1 calc R . .
C9 C 0.5381(5) -0.0267(6) 0.1729(2) 0.0861(17) Uani 1 1 d . . .
H9 H 0.5105 -0.1152 0.1735 0.103 Uiso 1 1 calc R . .
C2 C 0.7821(4) 0.6114(5) 0.1540(2) 0.0736(14) Uani 1 1 d . . .
H2 H 0.8175 0.6938 0.1477 0.088 Uiso 1 1 calc R . .
C1 C 0.7905(3) 0.5027(5) 0.1150(2) 0.0582(12) Uani 1 1 d . . .
H1 H 0.8337 0.5121 0.0823 0.070 Uiso 1 1 calc R . .
C7 C 0.5443(4) 0.1989(6) 0.21221(19) 0.0720(15) Uani 1 1 d . . .
H7 H 0.5206 0.2643 0.2389 0.086 Uiso 1 1 calc R . .
C25 C 0.6205(3) 0.3467(4) -0.04390(18) 0.0448(9) Uani 1 1 d . . .
C23 C 0.5046(3) 0.2428(5) 0.0209(2) 0.0633(13) Uani 1 1 d . . .
H23A H 0.4940 0.2666 0.0630 0.076 Uiso 1 1 calc R . .
H23B H 0.4958 0.1448 0.0163 0.076 Uiso 1 1 calc R . .
C24 C 0.4187(3) 0.3147(4) -0.02244(19) 0.0596(12) Uani 1 1 d . . .
H24A H 0.3853 0.3893 -0.0015 0.072 Uiso 1 1 calc R . .
H24B H 0.3607 0.2515 -0.0376 0.072 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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
C11 Ir1 C22 89.63(15) . .
C11 Ir1 N1 80.51(16) . .
C22 Ir1 N1 94.85(16) . .
C11 Ir1 N2 98.63(15) . .
C22 Ir1 N2 80.64(17) . .
N1 Ir1 N2 175.43(12) . .
C11 Ir1 O1 174.09(15) . .
C22 Ir1 O1 91.11(13) . .
N1 Ir1 O1 93.59(12) . .
N2 Ir1 O1 87.27(11) . .
C11 Ir1 N3 93.27(13) . .
C22 Ir1 N3 174.73(15) . .
N1 Ir1 N3 89.97(11) . .
N2 Ir1 N3 94.57(13) . .
O1 Ir1 N3 86.45(11) . .
C25 S1 C24 91.70(19) . .
C10 C11 C6 116.5(4) . .
C10 C11 Ir1 128.8(3) . .
C6 C11 Ir1 114.6(3) . .
C21 C22 C17 118.0(4) . .
C21 C22 Ir1 128.4(4) . .
C17 C22 Ir1 113.5(3) . .
C31 O1 Ir1 128.1(2) . .
C12 N2 C16 119.4(4) . .
C12 N2 Ir1 124.9(3) . .
C16 N2 Ir1 115.5(3) . .
C25 N3 C23 114.1(3) . .
C25 N3 Ir1 127.4(3) . .
C23 N3 Ir1 118.2(2) . .
C31 C26 C27 118.1(4) . .
C31 C26 C25 123.9(4) . .
C27 C26 C25 118.0(4) . .
C19 C18 C17 120.7(5) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C7 C8 C9 119.5(5) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C29 C30 C31 123.2(4) . .
C29 C30 H30 118.4 . .
C31 C30 H30 118.4 . .
C15 C14 C13 119.8(5) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C1 N1 C5 119.6(4) . .
C1 N1 Ir1 124.4(3) . .
C5 N1 Ir1 115.9(3) . .
C27 C28 C29 119.6(5) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C18 C19 C20 119.1(5) . .
C18 C19 H19 120.4 . .
C20 C19 H19 120.4 . .
N1 C5 C4 119.3(4) . .
N1 C5 C6 113.8(4) . .
C4 C5 C6 126.8(4) . .
C7 C6 C11 121.3(5) . .
C7 C6 C5 123.9(4) . .
C11 C6 C5 114.8(4) . .
C30 C29 C28 119.4(4) . .
C30 C29 H29 120.3 . .
C28 C29 H29 120.3 . .
C18 C17 C22 120.0(5) . .
C18 C17 C16 123.9(5) . .
C22 C17 C16 116.1(4) . .
C14 C15 C16 120.8(5) . .
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
N2 C16 C15 119.2(5) . .
N2 C16 C17 114.1(4) . .
C15 C16 C17 126.7(4) . .
C20 C21 C22 120.3(5) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
O1 C31 C26 126.7(3) . .
O1 C31 C30 116.2(4) . .
C26 C31 C30 117.0(4) . .
C19 C20 C21 121.8(6) . .
C19 C20 H20 119.1 . .
C21 C20 H20 119.1 . .
C4 C3 C2 120.9(5) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C14 C13 C12 118.1(5) . .
C14 C13 H13 121.0 . .
C12 C13 H13 121.0 . .
N2 C12 C13 122.7(4) . .
N2 C12 H12 118.7 . .
C13 C12 H12 118.7 . .
C9 C10 C11 121.5(5) . .
C9 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
C28 C27 C26 122.6(5) . .
C28 C27 H27 118.7 . .
C26 C27 H27 118.7 . .
C3 C4 C5 120.0(5) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C8 C9 C10 120.8(5) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C1 C2 C3 117.6(5) . .
C1 C2 H2 121.2 . .
C3 C2 H2 121.2 . .
N1 C1 C2 122.6(4) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C8 C7 C6 120.1(5) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
N3 C25 C26 127.1(3) . .
N3 C25 S1 115.0(3) . .
C26 C25 S1 117.9(3) . .
N3 C23 C24 110.4(3) . .
N3 C23 H23A 109.6 . .
C24 C23 H23A 109.6 . .
N3 C23 H23B 109.6 . .
C24 C23 H23B 109.6 . .
H23A C23 H23B 108.1 . .
C23 C24 S1 106.4(3) . .
C23 C24 H24A 110.4 . .
S1 C24 H24A 110.4 . .
C23 C24 H24B 110.4 . .
S1 C24 H24B 110.4 . .
H24A C24 H24B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C11 1.999(4) .
Ir1 C22 2.017(4) .
Ir1 N1 2.033(3) .
Ir1 N2 2.048(3) .
Ir1 O1 2.131(3) .
Ir1 N3 2.140(3) .
S1 C25 1.769(4) .
S1 C24 1.792(4) .
C11 C10 1.386(6) .
C11 C6 1.412(5) .
C22 C21 1.397(6) .
C22 C17 1.414(6) .
O1 C31 1.300(4) .
N2 C12 1.336(5) .
N2 C16 1.365(5) .
N3 C25 1.288(5) .
N3 C23 1.475(5) .
C26 C31 1.416(5) .
C26 C27 1.418(5) .
C26 C25 1.446(5) .
C18 C19 1.372(7) .
C18 C17 1.410(6) .
C18 H18 0.9300 .
C8 C7 1.365(7) .
C8 C9 1.375(7) .
C8 H8 0.9300 .
C30 C29 1.363(5) .
C30 C31 1.418(5) .
C30 H30 0.9300 .
C14 C15 1.362(7) .
C14 C13 1.370(7) .
C14 H14 0.9300 .
N1 C1 1.349(5) .
N1 C5 1.366(5) .
C28 C27 1.362(6) .
C28 C29 1.388(6) .
C28 H28 0.9300 .
C19 C20 1.376(8) .
C19 H19 0.9300 .
C5 C4 1.393(6) .
C5 C6 1.458(6) .
C6 C7 1.394(6) .
C29 H29 0.9300 .
C17 C16 1.449(6) .
C15 C16 1.393(6) .
C15 H15 0.9300 .
C21 C20 1.388(6) .
C21 H21 0.9300 .
C20 H20 0.9300 .
C3 C4 1.357(7) .
C3 C2 1.380(6) .
C3 H3 0.9300 .
C13 C12 1.388(6) .
C13 H13 0.9300 .
C12 H12 0.9300 .
C10 C9 1.385(6) .
C10 H10 0.9300 .
C27 H27 0.9300 .
C4 H4 0.9300 .
C9 H9 0.9300 .
C2 C1 1.373(6) .
C2 H2 0.9300 .
C1 H1 0.9300 .
C7 H7 0.9300 .
C23 C24 1.511(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
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
C22 Ir1 C11 C10 -84.4(4) . . . .
N1 Ir1 C11 C10 -179.4(4) . . . .
N2 Ir1 C11 C10 -3.9(4) . . . .
O1 Ir1 C11 C10 178.4(10) . . . .
N3 Ir1 C11 C10 91.2(4) . . . .
C22 Ir1 C11 C6 98.7(3) . . . .
N1 Ir1 C11 C6 3.8(3) . . . .
N2 Ir1 C11 C6 179.2(3) . . . .
O1 Ir1 C11 C6 1.5(14) . . . .
N3 Ir1 C11 C6 -85.7(3) . . . .
C11 Ir1 C22 C21 -81.8(4) . . . .
N1 Ir1 C22 C21 -1.4(4) . . . .
N2 Ir1 C22 C21 179.4(4) . . . .
O1 Ir1 C22 C21 92.3(4) . . . .
N3 Ir1 C22 C21 154.8(14) . . . .
C11 Ir1 C22 C17 98.8(3) . . . .
N1 Ir1 C22 C17 179.3(3) . . . .
N2 Ir1 C22 C17 0.0(3) . . . .
O1 Ir1 C22 C17 -87.0(3) . . . .
N3 Ir1 C22 C17 -24.6(17) . . . .
C11 Ir1 O1 C31 -92.4(12) . . . .
C22 Ir1 O1 C31 170.4(3) . . . .
N1 Ir1 O1 C31 -94.7(3) . . . .
N2 Ir1 O1 C31 89.8(3) . . . .
N3 Ir1 O1 C31 -4.9(3) . . . .
C11 Ir1 N2 C12 95.0(3) . . . .
C22 Ir1 N2 C12 -176.8(3) . . . .
N1 Ir1 N2 C12 173.8(14) . . . .
O1 Ir1 N2 C12 -85.2(3) . . . .
N3 Ir1 N2 C12 1.0(3) . . . .
C11 Ir1 N2 C16 -90.3(3) . . . .
C22 Ir1 N2 C16 -2.1(3) . . . .
N1 Ir1 N2 C16 -11.6(17) . . . .
O1 Ir1 N2 C16 89.4(3) . . . .
N3 Ir1 N2 C16 175.7(3) . . . .
C11 Ir1 N3 C25 179.0(4) . . . .
C22 Ir1 N3 C25 -57.8(16) . . . .
N1 Ir1 N3 C25 98.5(3) . . . .
N2 Ir1 N3 C25 -82.1(3) . . . .
O1 Ir1 N3 C25 4.9(3) . . . .
C11 Ir1 N3 C23 -6.9(3) . . . .
C22 Ir1 N3 C23 116.4(15) . . . .
N1 Ir1 N3 C23 -87.4(3) . . . .
N2 Ir1 N3 C23 92.1(3) . . . .
O1 Ir1 N3 C23 179.0(3) . . . .
C11 Ir1 N1 C1 176.7(3) . . . .
C22 Ir1 N1 C1 87.8(3) . . . .
N2 Ir1 N1 C1 97.2(15) . . . .
O1 Ir1 N1 C1 -3.6(3) . . . .
N3 Ir1 N1 C1 -90.0(3) . . . .
C11 Ir1 N1 C5 -0.3(3) . . . .
C22 Ir1 N1 C5 -89.1(3) . . . .
N2 Ir1 N1 C5 -79.8(16) . . . .
O1 Ir1 N1 C5 179.4(3) . . . .
N3 Ir1 N1 C5 93.0(3) . . . .
C17 C18 C19 C20 0.2(8) . . . .
C1 N1 C5 C4 -1.5(5) . . . .
Ir1 N1 C5 C4 175.6(3) . . . .
C1 N1 C5 C6 179.8(3) . . . .
Ir1 N1 C5 C6 -3.1(4) . . . .
C10 C11 C6 C7 -5.4(6) . . . .
Ir1 C11 C6 C7 171.9(3) . . . .
C10 C11 C6 C5 176.2(4) . . . .
Ir1 C11 C6 C5 -6.5(4) . . . .
N1 C5 C6 C7 -172.2(4) . . . .
C4 C5 C6 C7 9.3(7) . . . .
N1 C5 C6 C11 6.2(5) . . . .
C4 C5 C6 C11 -172.3(4) . . . .
C31 C30 C29 C28 1.9(7) . . . .
C27 C28 C29 C30 0.2(8) . . . .
C19 C18 C17 C22 -1.0(7) . . . .
C19 C18 C17 C16 177.1(4) . . . .
C21 C22 C17 C18 0.8(6) . . . .
Ir1 C22 C17 C18 -179.8(3) . . . .
C21 C22 C17 C16 -177.5(4) . . . .
Ir1 C22 C17 C16 2.0(5) . . . .
C13 C14 C15 C16 0.3(8) . . . .
C12 N2 C16 C15 0.8(6) . . . .
Ir1 N2 C16 C15 -174.2(3) . . . .
C12 N2 C16 C17 178.7(3) . . . .
Ir1 N2 C16 C17 3.8(4) . . . .
C14 C15 C16 N2 -1.2(7) . . . .
C14 C15 C16 C17 -178.9(4) . . . .
C18 C17 C16 N2 178.1(4) . . . .
C22 C17 C16 N2 -3.8(5) . . . .
C18 C17 C16 C15 -4.2(7) . . . .
C22 C17 C16 C15 174.0(4) . . . .
C17 C22 C21 C20 0.3(6) . . . .
Ir1 C22 C21 C20 -179.1(3) . . . .
Ir1 O1 C31 C26 2.9(6) . . . .
Ir1 O1 C31 C30 -178.4(3) . . . .
C27 C26 C31 O1 179.9(4) . . . .
C25 C26 C31 O1 1.4(6) . . . .
C27 C26 C31 C30 1.2(6) . . . .
C25 C26 C31 C30 -177.2(4) . . . .
C29 C30 C31 O1 178.6(4) . . . .
C29 C30 C31 C26 -2.6(6) . . . .
C18 C19 C20 C21 0.9(8) . . . .
C22 C21 C20 C19 -1.1(7) . . . .
C15 C14 C13 C12 0.9(7) . . . .
C16 N2 C12 C13 0.5(6) . . . .
Ir1 N2 C12 C13 175.0(3) . . . .
C14 C13 C12 N2 -1.4(7) . . . .
C6 C11 C10 C9 4.5(6) . . . .
Ir1 C11 C10 C9 -172.4(3) . . . .
C29 C28 C27 C26 -1.5(9) . . . .
C31 C26 C27 C28 0.7(8) . . . .
C25 C26 C27 C28 179.3(5) . . . .
C2 C3 C4 C5 0.1(7) . . . .
N1 C5 C4 C3 1.3(6) . . . .
C6 C5 C4 C3 179.8(4) . . . .
C7 C8 C9 C10 -1.4(8) . . . .
C11 C10 C9 C8 -1.2(8) . . . .
C4 C3 C2 C1 -1.3(7) . . . .
C5 N1 C1 C2 0.3(6) . . . .
Ir1 N1 C1 C2 -176.6(3) . . . .
C3 C2 C1 N1 1.2(7) . . . .
C9 C8 C7 C6 0.5(8) . . . .
C11 C6 C7 C8 3.0(7) . . . .
C5 C6 C7 C8 -178.7(4) . . . .
C23 N3 C25 C26 -177.3(4) . . . .
Ir1 N3 C25 C26 -2.9(6) . . . .
C23 N3 C25 S1 2.4(5) . . . .
Ir1 N3 C25 S1 176.77(17) . . . .
C31 C26 C25 N3 -1.4(7) . . . .
C27 C26 C25 N3 -179.9(4) . . . .
C31 C26 C25 S1 178.9(3) . . . .
C27 C26 C25 S1 0.5(6) . . . .
C24 S1 C25 N3 6.6(3) . . . .
C24 S1 C25 C26 -173.7(3) . . . .
C25 N3 C23 C24 -12.5(5) . . . .
Ir1 N3 C23 C24 172.6(3) . . . .
N3 C23 C24 S1 16.1(5) . . . .
C25 S1 C24 C23 -12.7(3) . . . .
