#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:36:59 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281544 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/21/7062135.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_7062135
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            'C38 H29 Ir N4 O5 S'
_chemical_formula_weight         845.91
_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
;
2022-11-30 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                96.688(2)
_cell_angle_beta                 100.159(2)
_cell_angle_gamma                92.890(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1852(7)
_cell_length_b                   12.9336(7)
_cell_length_c                   13.8984(8)
_cell_measurement_reflns_used    9702
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.324
_cell_measurement_theta_min      2.471
_cell_volume                     1609.90(18)
_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 0.968
_diffrn_measured_fraction_theta_max 0.949
_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  0.0286
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            74974
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.042
_diffrn_source                   'high brilliance microfocus sealed tube'
_exptl_absorpt_coefficient_mu    4.265
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6233
_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            dark-res
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       triangular-prism
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.064
_refine_diff_density_min         -2.943
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.412
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.412
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+9.6251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7246
_reflns_number_total             7583
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj05209a3.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7062135--7062136.cif.'
_cod_original_cell_volume        1609.89(18)
_cod_database_code               7062135
_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   0.587
_shelx_estimated_absorpt_t_max   0.700
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 0.53420(2) 0.27962(2) 0.71983(2) 0.01386(5) Uani 1 1 d . . . . .
N1 N 0.4491(4) 0.1238(3) 0.7366(3) 0.0160(7) Uani 1 1 d . . . . .
N2 N 0.2355(4) 0.0688(3) 0.7990(3) 0.0234(9) Uani 1 1 d . . . . .
N3 N 0.6991(4) 0.2556(3) 0.8373(3) 0.0156(7) Uani 1 1 d . . . . .
N4 N 0.3922(4) 0.3129(3) 0.5955(3) 0.0141(7) Uani 1 1 d . . . . .
O1 O 1.0146(5) 0.0984(4) 1.1135(3) 0.0368(10) Uani 1 1 d . . . . .
O2 O 1.1695(4) 0.1500(3) 1.0175(3) 0.0288(8) Uani 1 1 d . . . . .
O3 O -0.0603(4) 0.3691(3) 0.3446(3) 0.0351(9) Uani 1 1 d . . . . .
O4 O 0.0763(4) 0.5214(3) 0.3770(3) 0.0268(8) Uani 1 1 d . . . . .
S1 S 0.30294(12) 0.27452(9) 0.79458(9) 0.0191(2) Uani 1 1 d . . . . .
C1 C 0.3269(5) 0.1434(4) 0.7770(4) 0.0198(9) Uani 1 1 d . . . . .
C2 C 0.4874(5) 0.0251(4) 0.7258(3) 0.0188(9) Uani 1 1 d . . . . .
H2 H 0.574790 0.010229 0.700690 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4028(6) -0.0552(4) 0.7504(4) 0.0252(10) Uani 1 1 d . . . . .
H3 H 0.429978 -0.125228 0.743550 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2754(5) -0.0283(4) 0.7857(4) 0.0251(10) Uani 1 1 d . . . . .
H4 H 0.213364 -0.082616 0.801207 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7004(5) 0.2809(4) 0.9372(3) 0.0186(9) Uani 1 1 d . . . . .
C6 C 0.5954(5) 0.3466(4) 0.9690(4) 0.0228(10) Uani 1 1 d . . . . .
H6 H 0.522126 0.371272 0.921624 0.027 Uiso 1 1 calc R U . . .
C7 C 0.5980(6) 0.3753(5) 1.0672(4) 0.0286(11) Uani 1 1 d . . . . .
H7 H 0.525870 0.418999 1.087356 0.034 Uiso 1 1 calc R U . . .
C8 C 0.7061(6) 0.3407(5) 1.1386(4) 0.0289(11) Uani 1 1 d . . . . .
H8 H 0.706889 0.360936 1.206596 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8106(6) 0.2778(4) 1.1101(3) 0.0251(10) Uani 1 1 d . . . . .
H9 H 0.883544 0.254819 1.158863 0.030 Uiso 1 1 calc R U . . .
C10 C 0.8116(5) 0.2464(4) 1.0094(3) 0.0193(9) Uani 1 1 d . . . . .
C11 C 0.9237(5) 0.1878(4) 0.9755(3) 0.0193(9) Uani 1 1 d . . . . .
C12 C 1.0382(5) 0.1409(4) 1.0450(3) 0.0224(10) Uani 1 1 d . . . . .
C13 C 1.2882(6) 0.0994(5) 1.0719(5) 0.0364(13) Uani 1 1 d . . . . .
H13A H 1.379081 0.111072 1.045638 0.055 Uiso 1 1 calc R U . . .
H13B H 1.304896 0.128554 1.141624 0.055 Uiso 1 1 calc R U . . .
H13C H 1.261271 0.024322 1.065498 0.055 Uiso 1 1 calc R U . . .
C14 C 0.9276(5) 0.1721(4) 0.8773(3) 0.0172(8) Uani 1 1 d . . . . .
H14 H 1.006327 0.137270 0.854907 0.021 Uiso 1 1 calc R U . . .
C15 C 0.8144(5) 0.2076(3) 0.8087(3) 0.0152(8) Uani 1 1 d . . . . .
C16 C 0.8165(5) 0.1990(3) 0.7034(3) 0.0148(8) Uani 1 1 d . . . . .
C17 C 0.6957(5) 0.2403(3) 0.6463(3) 0.0147(8) Uani 1 1 d . . . . .
C18 C 0.7001(5) 0.2434(4) 0.5465(3) 0.0179(9) Uani 1 1 d . . . . .
H18 H 0.621300 0.271622 0.506138 0.021 Uiso 1 1 calc R U . . .
C19 C 0.8176(5) 0.2060(4) 0.5052(3) 0.0196(9) Uani 1 1 d . . . . .
H19 H 0.818502 0.209354 0.437370 0.023 Uiso 1 1 calc R U . . .
C20 C 0.9344(5) 0.1634(4) 0.5629(3) 0.0192(9) Uani 1 1 d . . . . .
H20 H 1.013440 0.136733 0.534128 0.023 Uiso 1 1 calc R U . . .
C21 C 0.9346(5) 0.1603(4) 0.6622(3) 0.0168(8) Uani 1 1 d . . . . .
H21 H 1.014015 0.132194 0.702026 0.020 Uiso 1 1 calc R U . . .
C22 C 0.3113(5) 0.2422(3) 0.5200(3) 0.0146(8) Uani 1 1 d . . . . .
C23 C 0.3434(5) 0.1364(4) 0.5146(3) 0.0169(8) Uani 1 1 d . . . . .
H23 H 0.416754 0.114804 0.563887 0.020 Uiso 1 1 calc R U . . .
C24 C 0.2702(5) 0.0644(4) 0.4393(3) 0.0181(9) Uani 1 1 d . . . . .
H24 H 0.291560 -0.006830 0.437300 0.022 Uiso 1 1 calc R U . . .
C25 C 0.1631(5) 0.0960(4) 0.3646(3) 0.0195(9) Uani 1 1 d . . . . .
H25 H 0.113866 0.046171 0.311738 0.023 Uiso 1 1 calc R U . . .
C26 C 0.1301(5) 0.1980(4) 0.3681(3) 0.0188(9) Uani 1 1 d . . . . .
H26 H 0.057881 0.218282 0.317387 0.023 Uiso 1 1 calc R U . . .
C27 C 0.2016(5) 0.2742(3) 0.4462(3) 0.0153(8) Uani 1 1 d . . . . .
C28 C 0.1767(5) 0.3825(4) 0.4511(3) 0.0157(8) Uani 1 1 d . . . . .
C29 C 0.0517(5) 0.4214(4) 0.3833(3) 0.0194(9) Uani 1 1 d . . . . .
C30 C -0.0335(6) 0.5655(4) 0.3076(4) 0.0277(11) Uani 1 1 d . . . . .
H30A H -0.005599 0.639789 0.308234 0.041 Uiso 1 1 calc R U . . .
H30B H -0.037970 0.528902 0.241210 0.041 Uiso 1 1 calc R U . . .
H30C H -0.130841 0.557641 0.326612 0.041 Uiso 1 1 calc R U . . .
C31 C 0.2692(5) 0.4514(4) 0.5198(3) 0.0172(8) Uani 1 1 d . . . . .
H31 H 0.259682 0.524215 0.520114 0.021 Uiso 1 1 calc R U . . .
C32 C 0.3797(5) 0.4154(3) 0.5909(3) 0.0154(8) Uani 1 1 d . . . . .
C33 C 0.4859(5) 0.4845(4) 0.6628(3) 0.0165(8) Uani 1 1 d . . . . .
C34 C 0.5848(5) 0.4327(4) 0.7280(3) 0.0169(8) Uani 1 1 d . . . . .
C35 C 0.6981(5) 0.4944(4) 0.7933(3) 0.0208(9) Uani 1 1 d . . . . .
H35 H 0.767156 0.462131 0.837390 0.025 Uiso 1 1 calc R U . . .
C36 C 0.7116(6) 0.6021(4) 0.7947(4) 0.0247(10) Uani 1 1 d . . . . .
H36 H 0.789996 0.642157 0.839366 0.030 Uiso 1 1 calc R U . . .
C37 C 0.6113(6) 0.6520(4) 0.7315(4) 0.0233(10) Uani 1 1 d . . . . .
H37 H 0.620468 0.725761 0.733888 0.028 Uiso 1 1 calc R U . . .
C38 C 0.4983(5) 0.5935(4) 0.6652(3) 0.0203(9) Uani 1 1 d . . . . .
H38 H 0.429658 0.626934 0.621739 0.024 Uiso 1 1 calc R U . . .
O5 O -0.0792(11) 0.5791(14) 0.0419(9) 0.173(6) Uani 1 1 d G . . . .
H5A H -0.051362 0.542836 0.090041 0.260 Uiso 1 1 d G U . . .
H5B H -0.174831 0.569628 0.022931 0.260 Uiso 1 1 d G 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'
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
C34 Ir C17 93.92(18) . . ?
C34 Ir N4 79.86(17) . . ?
C17 Ir N4 93.97(16) . . ?
C34 Ir N3 95.58(17) . . ?
C17 Ir N3 80.26(16) . . ?
N4 Ir N3 172.45(15) . . ?
C34 Ir N1 166.82(15) . . ?
C17 Ir N1 98.85(16) . . ?
N4 Ir N1 102.36(14) . . ?
N3 Ir N1 83.45(14) . . ?
C34 Ir S1 102.23(13) . . ?
C17 Ir S1 163.17(13) . . ?
N4 Ir S1 84.37(10) . . ?
N3 Ir S1 102.56(11) . . ?
N1 Ir S1 65.36(10) . . ?
C2 N1 C1 118.0(4) . . ?
C2 N1 Ir 139.3(3) . . ?
C1 N1 Ir 102.5(3) . . ?
C4 N2 C1 116.3(4) . . ?
C15 N3 C5 118.8(4) . . ?
C15 N3 Ir 113.4(3) . . ?
C5 N3 Ir 127.8(3) . . ?
C32 N4 C22 118.6(4) . . ?
C32 N4 Ir 114.1(3) . . ?
C22 N4 Ir 127.3(3) . . ?
C12 O2 C13 116.4(4) . . ?
C29 O4 C30 115.6(4) . . ?
C1 S1 Ir 80.46(16) . . ?
N2 C1 N1 123.9(4) . . ?
N2 C1 S1 124.3(3) . . ?
N1 C1 S1 111.7(3) . . ?
N1 C2 C3 121.4(4) . . ?
N1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 116.4(5) . . ?
C2 C3 H3 121.8 . . ?
C4 C3 H3 121.8 . . ?
N2 C4 C3 123.8(5) . . ?
N2 C4 H4 118.1 . . ?
C3 C4 H4 118.1 . . ?
N3 C5 C6 119.9(4) . . ?
N3 C5 C10 121.2(4) . . ?
C6 C5 C10 118.8(4) . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.6(5) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 120.0(5) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 121.0(5) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 123.4(4) . . ?
C9 C10 C5 118.7(4) . . ?
C11 C10 C5 117.7(4) . . ?
C14 C11 C10 119.8(4) . . ?
C14 C11 C12 118.4(4) . . ?
C10 C11 C12 121.7(4) . . ?
O1 C12 O2 124.8(4) . . ?
O1 C12 C11 125.2(5) . . ?
O2 C12 C11 110.0(4) . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 C15 120.1(4) . . ?
C11 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N3 C15 C14 121.8(4) . . ?
N3 C15 C16 115.3(4) . . ?
C14 C15 C16 122.8(4) . . ?
C21 C16 C17 121.9(4) . . ?
C21 C16 C15 122.9(4) . . ?
C17 C16 C15 115.0(4) . . ?
C18 C17 C16 117.1(4) . . ?
C18 C17 Ir 128.7(3) . . ?
C16 C17 Ir 114.1(3) . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C16 119.4(4) . . ?
C20 C21 H21 120.3 . . ?
C16 C21 H21 120.3 . . ?
N4 C22 C23 118.8(4) . . ?
N4 C22 C27 121.7(4) . . ?
C23 C22 C27 119.4(4) . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 121.3(4) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C26 118.2(4) . . ?
C22 C27 C28 118.0(4) . . ?
C26 C27 C28 123.6(4) . . ?
C31 C28 C27 118.6(4) . . ?
C31 C28 C29 119.9(4) . . ?
C27 C28 C29 121.4(4) . . ?
O3 C29 O4 124.8(4) . . ?
O3 C29 C28 124.0(4) . . ?
O4 C29 C28 111.0(4) . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 C32 120.8(4) . . ?
C28 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
N4 C32 C31 121.2(4) . . ?
N4 C32 C33 115.2(4) . . ?
C31 C32 C33 123.5(4) . . ?
C38 C33 C34 121.5(4) . . ?
C38 C33 C32 123.9(4) . . ?
C34 C33 C32 114.5(4) . . ?
C35 C34 C33 117.2(4) . . ?
C35 C34 Ir 128.3(3) . . ?
C33 C34 Ir 114.4(3) . . ?
C36 C35 C34 121.3(4) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 120.8(5) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C38 C37 C36 119.7(5) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C33 119.5(4) . . ?
C37 C38 H38 120.3 . . ?
C33 C38 H38 120.3 . . ?
H5A O5 H5B 109.4 . . ?
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 C34 1.996(5) . ?
Ir C17 1.998(4) . ?
Ir N4 2.076(4) . ?
Ir N3 2.086(4) . ?
Ir N1 2.178(4) . ?
Ir S1 2.5250(11) . ?
N1 C2 1.339(6) . ?
N1 C1 1.363(6) . ?
N2 C4 1.328(7) . ?
N2 C1 1.344(6) . ?
N3 C15 1.350(5) . ?
N3 C5 1.386(6) . ?
N4 C32 1.345(6) . ?
N4 C22 1.386(6) . ?
O1 C12 1.200(6) . ?
O2 C12 1.331(6) . ?
O2 C13 1.444(6) . ?
O3 C29 1.206(6) . ?
O4 C29 1.318(6) . ?
O4 C30 1.454(5) . ?
S1 C1 1.716(5) . ?
C2 C3 1.376(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(7) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.412(6) . ?
C5 C10 1.427(6) . ?
C6 C7 1.368(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.404(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.370(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.413(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.424(6) . ?
C11 C14 1.363(6) . ?
C11 C12 1.499(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.414(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.459(6) . ?
C16 C21 1.400(6) . ?
C16 C17 1.412(6) . ?
C17 C18 1.401(6) . ?
C18 C19 1.390(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.409(6) . ?
C22 C27 1.420(6) . ?
C23 C24 1.370(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.411(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.420(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.427(6) . ?
C28 C31 1.366(6) . ?
C28 C29 1.499(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.422(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.452(6) . ?
C33 C38 1.405(6) . ?
C33 C34 1.417(6) . ?
C34 C35 1.399(7) . ?
C35 C36 1.389(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(7) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
O5 H5A 0.8702 . ?
O5 H5B 0.8699 . ?
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
C4 N2 C1 N1 4.5(7) . . . . ?
C4 N2 C1 S1 -176.4(4) . . . . ?
C2 N1 C1 N2 -5.8(7) . . . . ?
Ir N1 C1 N2 178.7(4) . . . . ?
C2 N1 C1 S1 175.0(3) . . . . ?
Ir N1 C1 S1 -0.5(4) . . . . ?
Ir S1 C1 N2 -178.8(5) . . . . ?
Ir S1 C1 N1 0.4(3) . . . . ?
C1 N1 C2 C3 2.9(7) . . . . ?
Ir N1 C2 C3 176.2(4) . . . . ?
N1 C2 C3 C4 0.7(7) . . . . ?
C1 N2 C4 C3 -0.5(8) . . . . ?
C2 C3 C4 N2 -2.0(8) . . . . ?
C15 N3 C5 C6 169.0(4) . . . . ?
Ir N3 C5 C6 -12.5(7) . . . . ?
C15 N3 C5 C10 -7.4(7) . . . . ?
Ir N3 C5 C10 171.1(3) . . . . ?
N3 C5 C6 C7 -177.8(5) . . . . ?
C10 C5 C6 C7 -1.3(8) . . . . ?
C5 C6 C7 C8 0.6(9) . . . . ?
C6 C7 C8 C9 0.1(9) . . . . ?
C7 C8 C9 C10 -0.1(9) . . . . ?
C8 C9 C10 C11 175.1(5) . . . . ?
C8 C9 C10 C5 -0.5(8) . . . . ?
N3 C5 C10 C9 177.7(5) . . . . ?
C6 C5 C10 C9 1.2(7) . . . . ?
N3 C5 C10 C11 1.8(7) . . . . ?
C6 C5 C10 C11 -174.7(5) . . . . ?
C9 C10 C11 C14 -171.5(5) . . . . ?
C5 C10 C11 C14 4.2(7) . . . . ?
C9 C10 C11 C12 9.2(8) . . . . ?
C5 C10 C11 C12 -175.1(5) . . . . ?
C13 O2 C12 O1 3.5(8) . . . . ?
C13 O2 C12 C11 -174.2(4) . . . . ?
C14 C11 C12 O1 -137.9(6) . . . . ?
C10 C11 C12 O1 41.4(8) . . . . ?
C14 C11 C12 O2 39.9(6) . . . . ?
C10 C11 C12 O2 -140.9(5) . . . . ?
C10 C11 C14 C15 -4.5(7) . . . . ?
C12 C11 C14 C15 174.8(4) . . . . ?
C5 N3 C15 C14 7.2(7) . . . . ?
Ir N3 C15 C14 -171.5(3) . . . . ?
C5 N3 C15 C16 -170.4(4) . . . . ?
Ir N3 C15 C16 10.9(5) . . . . ?
C11 C14 C15 N3 -1.3(7) . . . . ?
C11 C14 C15 C16 176.2(4) . . . . ?
N3 C15 C16 C21 174.0(4) . . . . ?
C14 C15 C16 C21 -3.7(7) . . . . ?
N3 C15 C16 C17 -1.3(6) . . . . ?
C14 C15 C16 C17 -178.9(4) . . . . ?
C21 C16 C17 C18 -1.5(7) . . . . ?
C15 C16 C17 C18 173.8(4) . . . . ?
C21 C16 C17 Ir 175.3(3) . . . . ?
C15 C16 C17 Ir -9.4(5) . . . . ?
C16 C17 C18 C19 0.9(7) . . . . ?
Ir C17 C18 C19 -175.3(4) . . . . ?
C17 C18 C19 C20 0.4(7) . . . . ?
C18 C19 C20 C21 -1.2(7) . . . . ?
C19 C20 C21 C16 0.6(7) . . . . ?
C17 C16 C21 C20 0.8(7) . . . . ?
C15 C16 C21 C20 -174.2(4) . . . . ?
C32 N4 C22 C23 168.7(4) . . . . ?
Ir N4 C22 C23 -11.9(6) . . . . ?
C32 N4 C22 C27 -8.8(6) . . . . ?
Ir N4 C22 C27 170.6(3) . . . . ?
N4 C22 C23 C24 -177.6(4) . . . . ?
C27 C22 C23 C24 0.0(6) . . . . ?
C22 C23 C24 C25 1.3(7) . . . . ?
C23 C24 C25 C26 -1.2(7) . . . . ?
C24 C25 C26 C27 -0.1(7) . . . . ?
N4 C22 C27 C26 176.2(4) . . . . ?
C23 C22 C27 C26 -1.2(6) . . . . ?
N4 C22 C27 C28 0.4(6) . . . . ?
C23 C22 C27 C28 -177.1(4) . . . . ?
C25 C26 C27 C22 1.3(7) . . . . ?
C25 C26 C27 C28 176.9(4) . . . . ?
C22 C27 C28 C31 6.8(6) . . . . ?
C26 C27 C28 C31 -168.8(4) . . . . ?
C22 C27 C28 C29 -173.0(4) . . . . ?
C26 C27 C28 C29 11.4(7) . . . . ?
C30 O4 C29 O3 -8.3(8) . . . . ?
C30 O4 C29 C28 175.9(4) . . . . ?
C31 C28 C29 O3 -154.7(5) . . . . ?
C27 C28 C29 O3 25.0(7) . . . . ?
C31 C28 C29 O4 21.1(6) . . . . ?
C27 C28 C29 O4 -159.2(4) . . . . ?
C27 C28 C31 C32 -5.7(6) . . . . ?
C29 C28 C31 C32 174.1(4) . . . . ?
C22 N4 C32 C31 10.1(6) . . . . ?
Ir N4 C32 C31 -169.4(3) . . . . ?
C22 N4 C32 C33 -169.8(4) . . . . ?
Ir N4 C32 C33 10.7(5) . . . . ?
C28 C31 C32 N4 -2.9(7) . . . . ?
C28 C31 C32 C33 177.0(4) . . . . ?
N4 C32 C33 C38 175.0(4) . . . . ?
C31 C32 C33 C38 -4.9(7) . . . . ?
N4 C32 C33 C34 -1.1(6) . . . . ?
C31 C32 C33 C34 178.9(4) . . . . ?
C38 C33 C34 C35 -1.7(6) . . . . ?
C32 C33 C34 C35 174.5(4) . . . . ?
C38 C33 C34 Ir 174.4(3) . . . . ?
C32 C33 C34 Ir -9.4(5) . . . . ?
C33 C34 C35 C36 0.8(7) . . . . ?
Ir C34 C35 C36 -174.7(4) . . . . ?
C34 C35 C36 C37 0.5(7) . . . . ?
C35 C36 C37 C38 -1.1(7) . . . . ?
C36 C37 C38 C33 0.2(7) . . . . ?
C34 C33 C38 C37 1.2(7) . . . . ?
C32 C33 C38 C37 -174.6(4) . . . . ?
