#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:31:56 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256005 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/66/7126691.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_7126691
loop_
_publ_author_name
'Lai, Po-Ni'
'Yoon, Sungwon'
'Teets, Thomas S.'
_publ_section_title
;
 Efficient near-infrared luminescence from bis-cyclometalated iridium(iii)
 complexes with rigid quinoline-derived ancillary ligands.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8754
_journal_page_last               8757
_journal_paper_doi               10.1039/d0cc02745f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C52 H30 Ir N3 O2 S2'
_chemical_formula_weight         985.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-04-07 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.3120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6553(5)
_cell_length_b                   17.7049(7)
_cell_length_c                   21.3456(9)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.21
_cell_volume                     4358.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26503
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.286
_diffrn_reflns_theta_min         1.766
_exptl_absorpt_coefficient_mu    3.203
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       Block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.603
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9757
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0294
_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)+(0.0421P)²+2.2015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8238
_reflns_number_total             9757
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02745f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7126690--7126691.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126691
_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   0.467
_shelx_estimated_absorpt_t_max   0.645
loop_
_space_group_symop_operation_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_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 0.70976(2) 0.51877(2) 0.31543(2) 0.02401(5) Uani 1 1 d . . . . .
S1 S 0.85216(10) 0.72139(6) 0.22940(6) 0.0560(3) Uani 1 1 d . . . . .
S2 S 0.99912(7) 0.40722(5) 0.44271(4) 0.02851(17) Uani 1 1 d . . . . .
O1 O 0.54803(19) 0.57125(14) 0.28182(11) 0.0331(5) Uani 1 1 d . . . . .
O2 O 0.3985(3) 0.59197(19) 0.20849(15) 0.0652(9) Uani 1 1 d . . . . .
N1 N 0.7239(3) 0.51326(18) 0.21989(14) 0.0344(7) Uani 1 1 d . . . . .
N2 N 0.7030(2) 0.52452(13) 0.41215(13) 0.0220(5) Uani 1 1 d . . . . .
N3 N 0.5992(2) 0.41704(16) 0.31192(13) 0.0301(6) Uani 1 1 d . . . . .
C1 C 0.4683(3) 0.5485(2) 0.23897(17) 0.0407(9) Uani 1 1 d . . . . .
C11 C 0.7167(3) 0.4484(3) 0.18058(18) 0.0433(7) Uani 1 1 d . U . . .
C12 C 0.7391(3) 0.3781(2) 0.2079(2) 0.0443(7) Uani 1 1 d . U . . .
H12 H 0.7552 0.3736 0.2526 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7382(3) 0.3140(3) 0.1701(2) 0.0571(9) Uani 1 1 d . U . . .
H13 H 0.7530 0.2659 0.1892 0.069 Uiso 1 1 calc R U . . .
C14 C 0.7159(4) 0.3199(3) 0.1049(2) 0.0702(10) Uani 1 1 d . U . . .
H14 H 0.7146 0.2759 0.0793 0.084 Uiso 1 1 calc R U . . .
C15 C 0.6958(4) 0.3886(4) 0.0777(2) 0.0716(10) Uani 1 1 d . U . . .
H15 H 0.6805 0.3918 0.0329 0.086 Uiso 1 1 calc R U . . .
C16 C 0.6968(3) 0.4565(3) 0.1142(2) 0.0588(8) Uani 1 1 d . U . . .
C17 C 0.6840(4) 0.5311(4) 0.0872(2) 0.0707(10) Uani 1 1 d . U . . .
C18 C 0.6468(6) 0.5432(5) 0.0220(2) 0.1023(16) Uani 1 1 d . U . . .
H18 H 0.6264 0.5018 -0.0056 0.123 Uiso 1 1 calc R U . . .
C19 C 0.6405(6) 0.6167(5) -0.0009(3) 0.1160(18) Uani 1 1 d . U . . .
H19 H 0.6157 0.6247 -0.0447 0.139 Uiso 1 1 calc R U . . .
C20 C 0.6688(6) 0.6785(5) 0.0373(3) 0.1079(17) Uani 1 1 d . U . . .
H20 H 0.6647 0.7278 0.0195 0.129 Uiso 1 1 calc R U . . .
C21 C 0.7034(5) 0.6686(4) 0.1019(2) 0.0830(12) Uani 1 1 d . U . . .
H21 H 0.7225 0.7108 0.1289 0.100 Uiso 1 1 calc R U . . .
C22 C 0.7097(4) 0.5941(3) 0.1267(2) 0.0625(10) Uani 1 1 d . U . . .
C23 C 0.7370(3) 0.5816(3) 0.19503(18) 0.0454(10) Uani 1 1 d . . . . .
C31 C 0.8513(3) 0.67211(18) 0.34542(18) 0.0312(8) Uani 1 1 d . . . . .
C32 C 0.8750(3) 0.67597(19) 0.41139(18) 0.0341(8) Uani 1 1 d . . . . .
H32 H 0.8483 0.6369 0.4362 0.041 Uiso 1 1 calc R U . . .
C33 C 0.9365(3) 0.7357(2) 0.4411(2) 0.0456(10) Uani 1 1 d . . . . .
H33 H 0.9498 0.7385 0.4860 0.055 Uiso 1 1 calc R U . . .
C34 C 0.9792(3) 0.7921(2) 0.4050(3) 0.0617(15) Uani 1 1 d . . . . .
H34 H 1.0235 0.8322 0.4259 0.074 Uiso 1 1 calc R U . . .
C35 C 0.9589(3) 0.7911(2) 0.3402(3) 0.0568(13) Uani 1 1 d . . . . .
H35 H 0.9884 0.8298 0.3161 0.068 Uiso 1 1 calc R U . . .
C36 C 0.8939(3) 0.7320(2) 0.3105(2) 0.0450(10) Uani 1 1 d . . . . .
C37 C 0.7809(3) 0.6367(2) 0.24183(18) 0.0388(9) Uani 1 1 d . . . . .
C38 C 0.7894(3) 0.61642(18) 0.30483(16) 0.0279(7) Uani 1 1 d . . . . .
C41 C 0.6300(3) 0.57083(16) 0.44239(15) 0.0240(6) Uani 1 1 d . . . . .
C42 C 0.5764(3) 0.63258(17) 0.40915(16) 0.0273(7) Uani 1 1 d . . . . .
H42 H 0.5870 0.6410 0.3664 0.033 Uiso 1 1 calc R U . . .
C43 C 0.5085(3) 0.68094(19) 0.43809(17) 0.0325(7) Uani 1 1 d . . . . .
H43 H 0.4734 0.7231 0.4154 0.039 Uiso 1 1 calc R U . . .
C44 C 0.4903(3) 0.66884(19) 0.50095(17) 0.0354(8) Uani 1 1 d . . . . .
H44 H 0.4413 0.7017 0.5203 0.042 Uiso 1 1 calc R U . . .
C45 C 0.5443(3) 0.60882(19) 0.53421(17) 0.0317(7) Uani 1 1 d . . . . .
H45 H 0.5326 0.6009 0.5769 0.038 Uiso 1 1 calc R U . . .
C46 C 0.6164(3) 0.55893(17) 0.50626(15) 0.0244(6) Uani 1 1 d . . . . .
C47 C 0.6787(3) 0.49740(17) 0.54107(16) 0.0245(6) Uani 1 1 d . . . . .
C48 C 0.6600(3) 0.47525(18) 0.60150(16) 0.0299(7) Uani 1 1 d . . . . .
H48 H 0.6001 0.4987 0.6203 0.036 Uiso 1 1 calc R U . . .
C49 C 0.7270(3) 0.4197(2) 0.63451(17) 0.0356(8) Uani 1 1 d . . . . .
H49 H 0.7135 0.4056 0.6758 0.043 Uiso 1 1 calc R U . . .
C50 C 0.8147(3) 0.3842(2) 0.60694(17) 0.0368(8) Uani 1 1 d . . . . .
H50 H 0.8623 0.3471 0.6299 0.044 Uiso 1 1 calc R U . . .
C51 C 0.8317(3) 0.40322(19) 0.54678(16) 0.0310(7) Uani 1 1 d . . . . .
H51 H 0.8894 0.3774 0.5278 0.037 Uiso 1 1 calc R U . . .
C52 C 0.7657(3) 0.46009(17) 0.51259(15) 0.0248(6) Uani 1 1 d . . . . .
C53 C 0.7786(3) 0.47863(16) 0.44762(16) 0.0238(6) Uani 1 1 d . . . . .
C61 C 0.9658(3) 0.45475(17) 0.32521(15) 0.0256(7) Uani 1 1 d . . . . .
C62 C 0.9969(3) 0.47288(18) 0.26572(17) 0.0303(7) Uani 1 1 d . . . . .
H62 H 0.9446 0.4994 0.2352 0.036 Uiso 1 1 calc R U . . .
C63 C 1.1049(3) 0.4516(2) 0.25238(17) 0.0339(8) Uani 1 1 d . . . . .
H63 H 1.1274 0.4648 0.2128 0.041 Uiso 1 1 calc R U . . .
C64 C 1.1817(3) 0.4106(2) 0.29649(18) 0.0350(8) Uani 1 1 d . . . . .
H64 H 1.2541 0.3948 0.2856 0.042 Uiso 1 1 calc R U . . .
C65 C 1.1536(3) 0.39309(19) 0.35515(18) 0.0328(8) Uani 1 1 d . . . . .
H65 H 1.2057 0.3654 0.3850 0.039 Uiso 1 1 calc R U . . .
C66 C 1.0462(2) 0.41711(17) 0.36965(15) 0.0246(6) Uani 1 1 d . . . . .
C67 C 0.8681(2) 0.45227(17) 0.41324(15) 0.0237(6) Uani 1 1 d . . . . .
C68 C 0.8597(3) 0.47219(16) 0.35057(16) 0.0234(6) Uani 1 1 d . . . . .
C71 C 0.6363(3) 0.3595(2) 0.34858(18) 0.0344(8) Uani 1 1 d . . . . .
H71 H 0.6965 0.3690 0.3827 0.041 Uiso 1 1 calc R U . . .
C72 C 0.5938(3) 0.2853(2) 0.3411(2) 0.0436(9) Uani 1 1 d . . . . .
H72 H 0.6218 0.2468 0.3704 0.052 Uiso 1 1 calc R U . . .
C73 C 0.5121(3) 0.2701(2) 0.2912(2) 0.0490(11) Uani 1 1 d . . . . .
H73 H 0.4858 0.2198 0.2832 0.059 Uiso 1 1 calc R U . . .
C74 C 0.4662(3) 0.3289(2) 0.25110(19) 0.0441(10) Uani 1 1 d . . . . .
C75 C 0.3799(3) 0.3138(3) 0.1993(2) 0.0545(12) Uani 1 1 d . . . . .
H75 H 0.3556 0.2633 0.1902 0.065 Uiso 1 1 calc R U . . .
C76 C 0.3317(4) 0.3703(3) 0.1626(2) 0.0605(14) Uani 1 1 d . . . . .
H76 H 0.2742 0.3594 0.1275 0.073 Uiso 1 1 calc R U . . .
C77 C 0.3657(3) 0.4458(3) 0.17594(18) 0.0512(11) Uani 1 1 d . . . . .
H77 H 0.3291 0.4851 0.1500 0.061 Uiso 1 1 calc R U . . .
C78 C 0.4518(3) 0.4645(2) 0.22614(17) 0.0398(9) Uani 1 1 d . . . . .
C79 C 0.5065(3) 0.4050(2) 0.26357(17) 0.0358(8) Uani 1 1 d . . . . .
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
_geom_angle_publ_flag
C68 Ir1 C38 90.25(12) . . ?
C68 Ir1 N1 99.33(12) . . ?
C38 Ir1 N1 79.89(13) . . ?
C68 Ir1 N2 78.61(12) . . ?
C38 Ir1 N2 98.95(12) . . ?
N1 Ir1 N2 177.66(10) . . ?
C68 Ir1 O1 177.31(11) . . ?
C38 Ir1 O1 89.28(11) . . ?
N1 Ir1 O1 83.19(10) . . ?
N2 Ir1 O1 98.86(9) . . ?
C68 Ir1 N3 98.73(11) . . ?
C38 Ir1 N3 169.53(12) . . ?
N1 Ir1 N3 93.28(11) . . ?
N2 Ir1 N3 88.15(10) . . ?
O1 Ir1 N3 82.00(10) . . ?
C36 S1 C37 90.70(18) . . ?
C66 S2 C67 90.22(15) . . ?
C1 O1 Ir1 128.5(2) . . ?
C23 N1 C11 119.9(3) . . ?
C23 N1 Ir1 112.2(2) . . ?
C11 N1 Ir1 127.9(3) . . ?
C53 N2 C41 118.9(3) . . ?
C53 N2 Ir1 114.4(2) . . ?
C41 N2 Ir1 126.7(2) . . ?
C71 N3 C79 118.2(3) . . ?
C71 N3 Ir1 118.0(2) . . ?
C79 N3 Ir1 122.3(2) . . ?
O2 C1 O1 122.6(4) . . ?
O2 C1 C78 117.3(3) . . ?
O1 C1 C78 120.0(3) . . ?
C12 C11 C16 120.6(4) . . ?
C12 C11 N1 119.2(3) . . ?
C16 C11 N1 119.9(4) . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 122.4(5) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C11 C16 C15 116.6(5) . . ?
C11 C16 C17 119.2(4) . . ?
C15 C16 C17 124.1(4) . . ?
C22 C17 C18 118.7(6) . . ?
C22 C17 C16 119.2(4) . . ?
C18 C17 C16 122.1(6) . . ?
C19 C18 C17 118.8(7) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C18 122.7(6) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C19 C20 C21 119.9(7) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 118.6(6) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C17 C22 C21 121.3(4) . . ?
C17 C22 C23 118.3(5) . . ?
C21 C22 C23 120.3(5) . . ?
N1 C23 C37 112.8(3) . . ?
N1 C23 C22 120.7(4) . . ?
C37 C23 C22 126.5(4) . . ?
C32 C31 C36 117.2(3) . . ?
C32 C31 C38 130.6(3) . . ?
C36 C31 C38 112.2(3) . . ?
C33 C32 C31 121.0(4) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.8(4) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 121.6(4) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 118.3(4) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
C35 C36 C31 122.0(4) . . ?
C35 C36 S1 126.2(3) . . ?
C31 C36 S1 111.8(3) . . ?
C38 C37 C23 118.0(3) . . ?
C38 C37 S1 113.6(3) . . ?
C23 C37 S1 127.2(3) . . ?
C37 C38 C31 111.6(3) . . ?
C37 C38 Ir1 111.5(3) . . ?
C31 C38 Ir1 136.8(2) . . ?
C42 C41 N2 118.6(3) . . ?
C42 C41 C46 120.1(3) . . ?
N2 C41 C46 121.2(3) . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 120.8(3) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 119.3(3) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 121.4(3) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C45 C46 C41 118.2(3) . . ?
C45 C46 C47 122.6(3) . . ?
C41 C46 C47 119.2(3) . . ?
C48 C47 C52 118.9(3) . . ?
C48 C47 C46 123.3(3) . . ?
C52 C47 C46 117.8(3) . . ?
C49 C48 C47 121.2(3) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C48 C49 C50 119.8(3) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C51 C50 C49 119.9(3) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 121.3(3) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C51 C52 C47 118.8(3) . . ?
C51 C52 C53 122.2(3) . . ?
C47 C52 C53 118.8(3) . . ?
N2 C53 C67 111.9(3) . . ?
N2 C53 C52 121.5(3) . . ?
C67 C53 C52 126.6(3) . . ?
C66 C61 C62 119.0(3) . . ?
C66 C61 C68 111.8(3) . . ?
C62 C61 C68 129.2(3) . . ?
C63 C62 C61 119.0(3) . . ?
C63 C62 H62 120.5 . . ?
C61 C62 H62 120.5 . . ?
C62 C63 C64 120.9(3) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C65 C64 C63 121.0(3) . . ?
C65 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C64 C65 C66 118.1(3) . . ?
C64 C65 H65 120.9 . . ?
C66 C65 H65 120.9 . . ?
C65 C66 C61 121.8(3) . . ?
C65 C66 S2 125.3(3) . . ?
C61 C66 S2 112.9(2) . . ?
C68 C67 C53 117.3(3) . . ?
C68 C67 S2 113.7(2) . . ?
C53 C67 S2 128.5(2) . . ?
C67 C68 C61 111.3(3) . . ?
C67 C68 Ir1 114.3(2) . . ?
C61 C68 Ir1 134.4(2) . . ?
N3 C71 C72 125.1(4) . . ?
N3 C71 H71 117.5 . . ?
C72 C71 H71 117.5 . . ?
C73 C72 C71 118.2(4) . . ?
C73 C72 H72 120.9 . . ?
C71 C72 H72 120.9 . . ?
C72 C73 C74 119.8(4) . . ?
C72 C73 H73 120.1 . . ?
C74 C73 H73 120.1 . . ?
C73 C74 C75 120.3(4) . . ?
C73 C74 C79 119.7(4) . . ?
C75 C74 C79 120.0(4) . . ?
C76 C75 C74 120.5(4) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C75 C76 C77 120.5(4) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 H76 119.8 . . ?
C78 C77 C76 121.8(5) . . ?
C78 C77 H77 119.1 . . ?
C76 C77 H77 119.1 . . ?
C77 C78 C79 118.1(4) . . ?
C77 C78 C1 115.3(4) . . ?
C79 C78 C1 126.3(3) . . ?
N3 C79 C78 122.6(3) . . ?
N3 C79 C74 118.4(4) . . ?
C78 C79 C74 118.9(3) . . ?
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 C68 1.979(3) . ?
Ir1 C38 1.991(3) . ?
Ir1 N1 2.072(3) . ?
Ir1 N2 2.080(3) . ?
Ir1 O1 2.131(2) . ?
Ir1 N3 2.210(3) . ?
S1 C36 1.739(5) . ?
S1 C37 1.753(4) . ?
S2 C66 1.735(3) . ?
S2 C67 1.757(3) . ?
O1 C1 1.271(4) . ?
O2 C1 1.235(5) . ?
N1 C23 1.338(5) . ?
N1 C11 1.418(5) . ?
N2 C53 1.348(4) . ?
N2 C41 1.404(4) . ?
N3 C71 1.318(5) . ?
N3 C79 1.399(4) . ?
C1 C78 1.520(6) . ?
C11 C12 1.382(6) . ?
C11 C16 1.409(6) . ?
C12 C13 1.391(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.353(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.432(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.440(8) . ?
C17 C22 1.404(8) . ?
C17 C18 1.412(7) . ?
C18 C19 1.389(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.419(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.464(5) . ?
C23 C37 1.436(6) . ?
C31 C32 1.397(5) . ?
C31 C36 1.426(5) . ?
C31 C38 1.436(5) . ?
C32 C33 1.380(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(6) . ?
C35 H35 0.9500 . ?
C37 C38 1.381(5) . ?
C41 C42 1.401(4) . ?
C41 C46 1.411(4) . ?
C42 C43 1.372(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.405(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.410(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.453(5) . ?
C47 C48 1.396(5) . ?
C47 C52 1.419(4) . ?
C48 C49 1.384(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.400(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.370(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.406(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.454(4) . ?
C53 C67 1.438(4) . ?
C61 C66 1.402(5) . ?
C61 C62 1.408(5) . ?
C61 C68 1.453(4) . ?
C62 C63 1.382(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.403(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.374(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.398(4) . ?
C65 H65 0.9500 . ?
C67 C68 1.373(4) . ?
C71 C72 1.406(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.349(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.404(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.409(6) . ?
C74 C79 1.439(5) . ?
C75 C76 1.341(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.413(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.398(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.416(6) . ?
