#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:36:59 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281544 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/21/7062136.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_7062136
loop_
_publ_author_name
'Paziresh, Sareh'
'Aghakhanpour, Reza Babadi'
'Shahsavari, Hamid R.'
'Dolatyari, Vahideh'
'Ara, Irene'
'Nabavizadeh, S. Masoud'
_publ_section_title
;
 Phosphorescent cyclometalated Ir(iii) complexes comprising chelating
 thiolate ligands as pH-activatable sensors
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1378
_journal_page_last               1387
_journal_paper_doi               10.1039/D2NJ05209A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C41 H28 Ir N3 O4 S2'
_chemical_formula_weight         882.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-21 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                95.2280(10)
_cell_angle_beta                 101.4610(10)
_cell_angle_gamma                97.6840(10)
_cell_formula_units_Z            2
_cell_length_a                   9.15940(10)
_cell_length_b                   13.8302(2)
_cell_length_c                   14.2302(2)
_cell_measurement_reflns_used    9255
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.293
_cell_measurement_theta_min      2.539
_cell_volume                     1737.92(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_collection       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0091
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            83823
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_min         2.449
_diffrn_source                   'high brilliance microfocus sealed tube'
_exptl_absorpt_coefficient_mu    4.010
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS: Area-Detector Absorption Correction (version 2016/02). 
 Bruker-AXS within APEX4 package. Madison 2016.
;
_exptl_crystal_colour            garnet
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       triangular-prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8614
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0140
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0145P)²+1.5688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0351
_refine_ls_wR_factor_ref         0.0352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8561
_reflns_number_total             8614
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj05209a3.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7062135--7062136.cif.'
_cod_database_code               7062136
_shelx_shelxl_version_number     2018/3
_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   0.501
_shelx_estimated_absorpt_t_max   0.690
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Ir Ir 0.98752(2) 0.20506(2) 0.27074(2) 0.01268(2) Uani 1 1 d . . . . .
S1 S 1.22141(5) 0.21588(3) 0.19458(3) 0.01925(8) Uani 1 1 d . . . . .
S2 S 1.28673(5) 0.43818(3) 0.17041(3) 0.02185(8) Uani 1 1 d . . . . .
O1 O 1.58023(15) 0.12414(10) 0.64882(10) 0.0270(3) Uani 1 1 d . . . . .
O2 O 1.41560(14) -0.01592(9) 0.62042(9) 0.0236(3) Uani 1 1 d . . . . .
O3 O 0.50945(19) 0.34051(14) -0.13958(11) 0.0428(4) Uani 1 1 d . . . . .
O4 O 0.3762(2) 0.34343(17) -0.02608(11) 0.0573(6) Uani 1 1 d . . . . .
N1 N 1.08643(15) 0.35482(10) 0.25444(10) 0.0164(3) Uani 1 1 d . . . . .
N2 N 1.12925(14) 0.17711(10) 0.39477(9) 0.0138(2) Uani 1 1 d . . . . .
N3 N 0.82442(15) 0.22354(10) 0.15242(10) 0.0151(2) Uani 1 1 d . . . . .
C1 C 1.19277(18) 0.33509(12) 0.20872(12) 0.0177(3) Uani 1 1 d . . . . .
C2 C 1.07399(18) 0.45410(12) 0.26390(11) 0.0164(3) Uani 1 1 d . . . . .
C3 C 1.17672(19) 0.51207(12) 0.22263(12) 0.0191(3) Uani 1 1 d . . . . .
C4 C 1.1827(2) 0.61315(13) 0.22637(14) 0.0240(3) Uani 1 1 d . . . . .
H4 H 1.251968 0.651381 0.197644 0.029 Uiso 1 1 calc R U . . .
C5 C 1.0849(2) 0.65680(13) 0.27306(14) 0.0242(3) Uani 1 1 d . . . . .
H5 H 1.086766 0.725880 0.276347 0.029 Uiso 1 1 calc R U . . .
C6 C 0.9836(2) 0.60025(13) 0.31538(13) 0.0225(3) Uani 1 1 d . . . . .
H6 H 0.918210 0.631759 0.347693 0.027 Uiso 1 1 calc R U . . .
C7 C 0.97624(19) 0.49897(12) 0.31130(12) 0.0195(3) Uani 1 1 d . . . . .
H7 H 0.906507 0.461101 0.340018 0.023 Uiso 1 1 calc R U . . .
C8 C 1.22389(17) 0.24582(11) 0.46575(11) 0.0147(3) Uani 1 1 d . . . . .
C9 C 1.20631(18) 0.34576(12) 0.46702(12) 0.0176(3) Uani 1 1 d . . . . .
H9 H 1.132092 0.364959 0.418615 0.021 Uiso 1 1 calc R U . . .
C10 C 1.29503(19) 0.41552(12) 0.53726(12) 0.0207(3) Uani 1 1 d . . . . .
H10 H 1.282613 0.482590 0.536775 0.025 Uiso 1 1 calc R U . . .
C11 C 1.4044(2) 0.38810(13) 0.61003(12) 0.0223(3) Uani 1 1 d . . . . .
H11 H 1.465649 0.436762 0.658375 0.027 Uiso 1 1 calc R U . . .
C12 C 1.42277(19) 0.29145(13) 0.61144(12) 0.0200(3) Uani 1 1 d . . . . .
H12 H 1.496508 0.273746 0.661159 0.024 Uiso 1 1 calc R U . . .
C13 C 1.33326(17) 0.21746(12) 0.53971(11) 0.0156(3) Uani 1 1 d . . . . .
C14 C 1.34026(18) 0.11472(12) 0.54008(11) 0.0160(3) Uani 1 1 d . . . . .
C15 C 1.45955(19) 0.07716(12) 0.60959(11) 0.0180(3) Uani 1 1 d . . . . .
C16 C 1.5180(2) -0.05875(13) 0.68996(13) 0.0249(4) Uani 1 1 d . . . . .
H16A H 1.475256 -0.127097 0.692417 0.037 Uiso 1 1 calc R U . . .
H16B H 1.615119 -0.056830 0.670651 0.037 Uiso 1 1 calc R U . . .
H16C H 1.532785 -0.021302 0.753886 0.037 Uiso 1 1 calc R U . . .
C17 C 1.23470(18) 0.04879(12) 0.47553(11) 0.0165(3) Uani 1 1 d . . . . .
H17 H 1.233062 -0.019615 0.478952 0.020 Uiso 1 1 calc R U . . .
C18 C 1.12783(17) 0.08092(11) 0.40369(11) 0.0147(3) Uani 1 1 d . . . . .
C19 C 1.00899(18) 0.01461(11) 0.33508(11) 0.0155(3) Uani 1 1 d . . . . .
C20 C 0.97849(19) -0.08713(12) 0.33888(12) 0.0190(3) Uani 1 1 d . . . . .
H20 H 1.041846 -0.117420 0.384743 0.023 Uiso 1 1 calc R U . . .
C21 C 0.8557(2) -0.14287(12) 0.27542(13) 0.0218(3) Uani 1 1 d . . . . .
H21 H 0.833791 -0.211626 0.277670 0.026 Uiso 1 1 calc R U . . .
C22 C 0.76413(19) -0.09756(13) 0.20814(13) 0.0221(3) Uani 1 1 d . . . . .
H22 H 0.679428 -0.135869 0.164862 0.026 Uiso 1 1 calc R U . . .
C23 C 0.79490(19) 0.00264(12) 0.20345(12) 0.0197(3) Uani 1 1 d . . . . .
H23 H 0.731244 0.031799 0.156719 0.024 Uiso 1 1 calc R U . . .
C24 C 0.91887(17) 0.06184(11) 0.26675(11) 0.0157(3) Uani 1 1 d . . . . .
C25 C 0.81673(18) 0.19429(12) 0.05542(11) 0.0164(3) Uani 1 1 d . . . . .
C26 C 0.91688(19) 0.13277(13) 0.02921(12) 0.0206(3) Uani 1 1 d . . . . .
H26 H 0.989943 0.113199 0.078076 0.025 Uiso 1 1 calc R U . . .
C27 C 0.9101(2) 0.10086(13) -0.06597(13) 0.0238(3) Uani 1 1 d . . . . .
H27 H 0.980538 0.061301 -0.082523 0.029 Uiso 1 1 calc R U . . .
C28 C 0.7998(2) 0.12627(13) -0.13899(12) 0.0227(3) Uani 1 1 d . . . . .
H28 H 0.794986 0.103221 -0.204662 0.027 Uiso 1 1 calc R U . . .
C29 C 0.69903(19) 0.18433(13) -0.11567(12) 0.0203(3) Uani 1 1 d . . . . .
H29 H 0.623458 0.199990 -0.165534 0.024 Uiso 1 1 calc R U . . .
C30 C 0.70555(18) 0.22141(12) -0.01851(11) 0.0170(3) Uani 1 1 d . . . . .
C31 C 0.60316(19) 0.28180(12) 0.01069(12) 0.0189(3) Uani 1 1 d . . . . .
C32 C 0.4948(2) 0.32509(14) -0.06097(13) 0.0250(4) Uani 1 1 d . . . . .
C33 C 0.2867(13) 0.4093(7) -0.0876(8) 0.052(2) Uani 0.5 1 d . U P A 1
H33A H 0.199673 0.421917 -0.060635 0.077 Uiso 0.5 1 calc R U P A 1
H33B H 0.351345 0.471702 -0.087872 0.077 Uiso 0.5 1 calc R U P A 1
H33C H 0.251675 0.376523 -0.153883 0.077 Uiso 0.5 1 calc R U P A 1
C33' C 0.2512(11) 0.3725(6) -0.0880(8) 0.047(2) Uani 0.5 1 d . U P A 2
H33D H 0.173336 0.383204 -0.051633 0.070 Uiso 0.5 1 calc R U P A 2
H33E H 0.284794 0.433526 -0.112903 0.070 Uiso 0.5 1 calc R U P A 2
H33F H 0.209702 0.320724 -0.142141 0.070 Uiso 0.5 1 calc R U P A 2
C34 C 0.60700(18) 0.30273(12) 0.10672(12) 0.0189(3) Uani 1 1 d . . . . .
H34 H 0.535281 0.339276 0.126502 0.023 Uiso 1 1 calc R U . . .
C35 C 0.71578(17) 0.27099(11) 0.17725(11) 0.0157(3) Uani 1 1 d . . . . .
C36 C 0.71511(17) 0.28275(11) 0.27974(11) 0.0150(3) Uani 1 1 d . . . . .
C37 C 0.60582(18) 0.32469(11) 0.31853(12) 0.0170(3) Uani 1 1 d . . . . .
H37 H 0.532823 0.354223 0.278499 0.020 Uiso 1 1 calc R U . . .
C38 C 0.60458(18) 0.32292(12) 0.41537(12) 0.0191(3) Uani 1 1 d . . . . .
H38 H 0.530265 0.350813 0.442050 0.023 Uiso 1 1 calc R U . . .
C39 C 0.71301(19) 0.27999(13) 0.47377(12) 0.0205(3) Uani 1 1 d . . . . .
H39 H 0.710868 0.277501 0.539986 0.025 Uiso 1 1 calc R U . . .
C40 C 0.82408(18) 0.24085(12) 0.43579(12) 0.0182(3) Uani 1 1 d . . . . .
H40 H 0.897882 0.212745 0.476738 0.022 Uiso 1 1 calc R U . . .
C41 C 0.82900(17) 0.24214(11) 0.33831(11) 0.0153(3) 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'
Ir Ir -1.4442 7.9887 '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'
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
C24 Ir C41 93.17(6) . . ?
C24 Ir N2 80.05(6) . . ?
C41 Ir N2 94.69(6) . . ?
C24 Ir N3 95.21(6) . . ?
C41 Ir N3 80.40(6) . . ?
N2 Ir N3 173.04(5) . . ?
C24 Ir N1 169.23(6) . . ?
C41 Ir N1 97.18(6) . . ?
N2 Ir N1 101.97(5) . . ?
N3 Ir N1 83.63(5) . . ?
C24 Ir S1 104.78(4) . . ?
C41 Ir S1 161.88(4) . . ?
N2 Ir S1 86.13(4) . . ?
N3 Ir S1 100.08(4) . . ?
N1 Ir S1 65.05(4) . . ?
C1 S1 Ir 77.08(6) . . ?
C3 S2 C1 89.57(8) . . ?
C15 O2 C16 115.96(13) . . ?
C32 O4 C33' 119.5(5) . . ?
C32 O4 C33 110.8(5) . . ?
C1 N1 C2 112.88(14) . . ?
C1 N1 Ir 100.15(10) . . ?
C2 N1 Ir 146.55(11) . . ?
C18 N2 C8 118.72(13) . . ?
C18 N2 Ir 114.14(10) . . ?
C8 N2 Ir 127.12(10) . . ?
C35 N3 C25 118.86(13) . . ?
C35 N3 Ir 112.89(10) . . ?
C25 N3 Ir 128.25(10) . . ?
N1 C1 S1 117.32(12) . . ?
N1 C1 S2 113.95(12) . . ?
S1 C1 S2 128.73(10) . . ?
N1 C2 C7 126.89(15) . . ?
N1 C2 C3 113.51(14) . . ?
C7 C2 C3 119.57(15) . . ?
C4 C3 C2 121.75(16) . . ?
C4 C3 S2 128.19(14) . . ?
C2 C3 S2 110.06(12) . . ?
C5 C4 C3 118.23(16) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 120.62(16) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 121.47(16) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C2 118.37(16) . . ?
C6 C7 H7 120.8 . . ?
C2 C7 H7 120.8 . . ?
N2 C8 C9 119.05(14) . . ?
N2 C8 C13 121.70(14) . . ?
C9 C8 C13 119.18(14) . . ?
C10 C9 C8 120.84(15) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.25(15) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.27(15) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.95(15) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 118.50(14) . . ?
C12 C13 C14 123.85(14) . . ?
C8 C13 C14 117.55(14) . . ?
C17 C14 C13 118.95(14) . . ?
C17 C14 C15 119.05(14) . . ?
C13 C14 C15 122.00(14) . . ?
O1 C15 O2 124.33(15) . . ?
O1 C15 C14 124.82(15) . . ?
O2 C15 C14 110.84(14) . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 C18 120.98(14) . . ?
C14 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
N2 C18 C17 121.26(14) . . ?
N2 C18 C19 115.09(13) . . ?
C17 C18 C19 123.66(14) . . ?
C20 C19 C24 121.76(15) . . ?
C20 C19 C18 123.78(14) . . ?
C24 C19 C18 114.34(14) . . ?
C21 C20 C19 119.58(15) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 119.61(15) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 120.97(16) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 121.12(15) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 116.95(14) . . ?
C23 C24 Ir 128.05(12) . . ?
C19 C24 Ir 114.99(11) . . ?
N3 C25 C26 119.41(14) . . ?
N3 C25 C30 121.54(14) . . ?
C26 C25 C30 118.99(15) . . ?
C27 C26 C25 120.85(16) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.44(16) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 120.06(16) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 121.18(15) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 118.44(15) . . ?
C29 C30 C31 123.93(15) . . ?
C25 C30 C31 117.59(14) . . ?
C34 C31 C30 118.98(15) . . ?
C34 C31 C32 118.96(15) . . ?
C30 C31 C32 122.04(15) . . ?
O3 C32 O4 123.07(17) . . ?
O3 C32 C31 125.73(17) . . ?
O4 C32 C31 111.19(16) . . ?
O4 C33 H33A 109.5 . . ?
O4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C33' H33D 109.5 . . ?
O4 C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
O4 C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C31 C34 C35 121.08(15) . . ?
C31 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
N3 C35 C34 121.28(14) . . ?
N3 C35 C36 115.59(13) . . ?
C34 C35 C36 123.07(14) . . ?
C37 C36 C41 121.41(14) . . ?
C37 C36 C35 123.84(14) . . ?
C41 C36 C35 114.62(14) . . ?
C38 C37 C36 119.71(15) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 119.72(15) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C40 C39 C38 120.52(15) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 121.10(15) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C36 117.46(14) . . ?
C40 C41 Ir 128.57(12) . . ?
C36 C41 Ir 113.72(11) . . ?
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
Ir C24 1.9885(16) . ?
Ir C41 1.9900(16) . ?
Ir N2 2.0732(13) . ?
Ir N3 2.0768(13) . ?
Ir N1 2.1986(14) . ?
Ir S1 2.5793(4) . ?
S1 C1 1.7040(17) . ?
S2 C3 1.7454(17) . ?
S2 C1 1.7523(17) . ?
O1 C15 1.205(2) . ?
O2 C15 1.329(2) . ?
O2 C16 1.4476(19) . ?
O3 C32 1.188(2) . ?
O4 C32 1.325(2) . ?
O4 C33' 1.427(10) . ?
O4 C33 1.526(10) . ?
N1 C1 1.318(2) . ?
N1 C2 1.389(2) . ?
N2 C18 1.346(2) . ?
N2 C8 1.390(2) . ?
N3 C35 1.348(2) . ?
N3 C25 1.388(2) . ?
C2 C7 1.398(2) . ?
C2 C3 1.406(2) . ?
C3 C4 1.387(2) . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.412(2) . ?
C8 C13 1.424(2) . ?
C9 C10 1.372(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.407(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.419(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.431(2) . ?
C14 C17 1.367(2) . ?
C14 C15 1.503(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.415(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.458(2) . ?
C19 C20 1.406(2) . ?
C19 C24 1.412(2) . ?
C20 C21 1.383(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.408(2) . ?
C23 H23 0.9500 . ?
C25 C26 1.411(2) . ?
C25 C30 1.426(2) . ?
C26 C27 1.372(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.370(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.417(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.432(2) . ?
C31 C34 1.363(2) . ?
C31 C32 1.500(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34 C35 1.412(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.454(2) . ?
C36 C37 1.400(2) . ?
C36 C41 1.412(2) . ?
C37 C38 1.383(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(2) . ?
C40 H40 0.9500 . ?
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
C2 N1 C1 S1 178.79(11) . . . . ?
Ir N1 C1 S1 -6.59(13) . . . . ?
C2 N1 C1 S2 -1.15(18) . . . . ?
Ir N1 C1 S2 173.47(8) . . . . ?
Ir S1 C1 N1 5.67(12) . . . . ?
Ir S1 C1 S2 -174.40(12) . . . . ?
C3 S2 C1 N1 1.39(13) . . . . ?
C3 S2 C1 S1 -178.55(13) . . . . ?
C1 N1 C2 C7 -177.69(16) . . . . ?
Ir N1 C2 C7 12.0(3) . . . . ?
C1 N1 C2 C3 0.2(2) . . . . ?
Ir N1 C2 C3 -170.19(15) . . . . ?
N1 C2 C3 C4 -178.96(15) . . . . ?
C7 C2 C3 C4 -0.9(2) . . . . ?
N1 C2 C3 S2 0.86(18) . . . . ?
C7 C2 C3 S2 178.89(12) . . . . ?
C1 S2 C3 C4 178.59(17) . . . . ?
C1 S2 C3 C2 -1.21(13) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
S2 C3 C4 C5 -179.18(14) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C5 C6 C7 C2 0.4(3) . . . . ?
N1 C2 C7 C6 178.17(16) . . . . ?
C3 C2 C7 C6 0.4(2) . . . . ?
C18 N2 C8 C9 -168.28(14) . . . . ?
Ir N2 C8 C9 13.0(2) . . . . ?
C18 N2 C8 C13 8.8(2) . . . . ?
Ir N2 C8 C13 -169.90(11) . . . . ?
N2 C8 C9 C10 178.41(15) . . . . ?
C13 C8 C9 C10 1.3(2) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C8 0.2(2) . . . . ?
C11 C12 C13 C14 -176.12(16) . . . . ?
N2 C8 C13 C12 -178.10(14) . . . . ?
C9 C8 C13 C12 -1.0(2) . . . . ?
N2 C8 C13 C14 -1.5(2) . . . . ?
C9 C8 C13 C14 175.54(14) . . . . ?
C12 C13 C14 C17 170.85(15) . . . . ?
C8 C13 C14 C17 -5.5(2) . . . . ?
C12 C13 C14 C15 -8.8(2) . . . . ?
C8 C13 C14 C15 174.80(14) . . . . ?
C16 O2 C15 O1 4.7(3) . . . . ?
C16 O2 C15 C14 -176.71(14) . . . . ?
C17 C14 C15 O1 157.06(17) . . . . ?
C13 C14 C15 O1 -23.3(3) . . . . ?
C17 C14 C15 O2 -21.5(2) . . . . ?
C13 C14 C15 O2 158.18(15) . . . . ?
C13 C14 C17 C18 5.5(2) . . . . ?
C15 C14 C17 C18 -174.85(14) . . . . ?
C8 N2 C18 C17 -9.0(2) . . . . ?
Ir N2 C18 C17 169.85(11) . . . . ?
C8 N2 C18 C19 170.60(13) . . . . ?
Ir N2 C18 C19 -10.56(17) . . . . ?
C14 C17 C18 N2 1.9(2) . . . . ?
C14 C17 C18 C19 -177.64(15) . . . . ?
N2 C18 C19 C20 -173.05(15) . . . . ?
C17 C18 C19 C20 6.5(2) . . . . ?
N2 C18 C19 C24 3.1(2) . . . . ?
C17 C18 C19 C24 -177.29(14) . . . . ?
C24 C19 C20 C21 -1.1(2) . . . . ?
C18 C19 C20 C21 174.76(15) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C20 C21 C22 C23 0.4(3) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C22 C23 C24 C19 -0.4(2) . . . . ?
C22 C23 C24 Ir 178.10(13) . . . . ?
C20 C19 C24 C23 1.1(2) . . . . ?
C18 C19 C24 C23 -175.13(14) . . . . ?
C20 C19 C24 Ir -177.54(12) . . . . ?
C18 C19 C24 Ir 6.20(18) . . . . ?
C35 N3 C25 C26 -171.12(15) . . . . ?
Ir N3 C25 C26 9.4(2) . . . . ?
C35 N3 C25 C30 6.1(2) . . . . ?
Ir N3 C25 C30 -173.34(11) . . . . ?
N3 C25 C26 C27 178.62(16) . . . . ?
C30 C25 C26 C27 1.3(3) . . . . ?
C25 C26 C27 C28 -2.1(3) . . . . ?
C26 C27 C28 C29 0.8(3) . . . . ?
C27 C28 C29 C30 1.3(3) . . . . ?
C28 C29 C30 C25 -2.1(3) . . . . ?
C28 C29 C30 C31 -179.56(17) . . . . ?
N3 C25 C30 C29 -176.50(15) . . . . ?
C26 C25 C30 C29 0.7(2) . . . . ?
N3 C25 C30 C31 1.2(2) . . . . ?
C26 C25 C30 C31 178.41(15) . . . . ?
C29 C30 C31 C34 171.45(17) . . . . ?
C25 C30 C31 C34 -6.1(2) . . . . ?
C29 C30 C31 C32 -10.3(3) . . . . ?
C25 C30 C31 C32 172.14(16) . . . . ?
C33' O4 C32 O3 7.4(5) . . . . ?
C33 O4 C32 O3 -14.7(5) . . . . ?
C33' O4 C32 C31 -171.7(4) . . . . ?
C33 O4 C32 C31 166.2(4) . . . . ?
C34 C31 C32 O3 154.3(2) . . . . ?
C30 C31 C32 O3 -23.9(3) . . . . ?
C34 C31 C32 O4 -26.6(3) . . . . ?
C30 C31 C32 O4 155.14(18) . . . . ?
C30 C31 C34 C35 3.9(3) . . . . ?
C32 C31 C34 C35 -174.36(16) . . . . ?
C25 N3 C35 C34 -8.5(2) . . . . ?
Ir N3 C35 C34 171.00(12) . . . . ?
C25 N3 C35 C36 168.83(14) . . . . ?
Ir N3 C35 C36 -11.64(17) . . . . ?
C31 C34 C35 N3 3.6(3) . . . . ?
C31 C34 C35 C36 -173.58(16) . . . . ?
N3 C35 C36 C37 -176.04(15) . . . . ?
C34 C35 C36 C37 1.3(2) . . . . ?
N3 C35 C36 C41 -0.2(2) . . . . ?
C34 C35 C36 C41 177.14(15) . . . . ?
C41 C36 C37 C38 -2.8(2) . . . . ?
C35 C36 C37 C38 172.81(15) . . . . ?
C36 C37 C38 C39 0.5(2) . . . . ?
C37 C38 C39 C40 1.4(3) . . . . ?
C38 C39 C40 C41 -0.9(3) . . . . ?
C39 C40 C41 C36 -1.3(2) . . . . ?
C39 C40 C41 Ir 172.47(13) . . . . ?
C37 C36 C41 C40 3.2(2) . . . . ?
C35 C36 C41 C40 -172.80(14) . . . . ?
C37 C36 C41 Ir -171.53(12) . . . . ?
C35 C36 C41 Ir 12.49(17) . . . . ?
