#------------------------------------------------------------------------------
#$Date: 2022-05-09 03:24:22 +0200 (lun 09 de may de 2022) $
#$Revision: 275245 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/64/4086408.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_4086408
loop_
_publ_author_name
'Ruff, Andrew'
'Kirby, Christopher'
'Chan, Benny C.'
'O'Connor, Abby R.'
_publ_section_title
;
 Base-Free Transfer Hydrogenation of Ketones Using
 Cp*Ir(pyridinesulfonamide)Cl Precatalysts
;
_journal_name_full               Organometallics
_journal_page_first              327
_journal_page_last               335
_journal_paper_doi               10.1021/acs.organomet.5b00864
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C25 H31 Cl3 Ir N3 O4 S'
_chemical_formula_weight         768.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX2 v2013.6-2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4255(6)
_cell_length_b                   13.2575(10)
_cell_length_c                   25.0656(19)
_cell_measurement_reflns_used    193
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.2387
_cell_measurement_theta_min      4.7494
_cell_volume                     2799.9(4)
_computing_cell_refinement       'APEX2 v2013.6-2 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2013.10.0.0'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_molecular_graphics
'Crystalmaker v.8.7.2 (CrystalMaker Software Ltd)'
_computing_publication_material  'APEX2 v2013.6-2 (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33911
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         1.63
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.166
_exptl_absorpt_correction_T_max  0.90473
_exptl_absorpt_correction_T_min  0.50780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.567
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.067
_refine_diff_density_max         1.435
_refine_diff_density_min         -1.278
_refine_ls_abs_structure_details 'Refined as an inversion twin.'
_refine_ls_abs_structure_Flack   -0.003(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0304
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                6307
_reflns_number_total             6902
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00864_si_002.cif
_cod_data_source_block           9
_cod_database_code               4086408
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir1 0.46304(3) 0.51183(2) 0.82692(2) 0.01103(6) Uani d . . . 1 . .
Cl Cl1 0.27103(19) 0.38154(11) 0.80913(6) 0.0153(3) Uani d . . . 1 . .
S S1 0.49270(18) 0.39641(11) 0.94236(6) 0.0140(3) Uani d . . . 1 . .
O O1 0.5987(5) 0.4240(3) 0.98558(15) 0.0177(9) Uani d . . . 1 . .
O O2 0.3343(5) 0.4385(3) 0.94479(15) 0.0178(10) Uani d . . . 1 . .
O O3 0.4300(6) -0.0861(4) 1.0132(2) 0.0464(16) Uani d . . . 1 . .
O O4 0.2824(6) -0.0887(3) 0.94280(18) 0.0259(12) Uani d . . . 1 . .
C C24 0.8557(7) -0.0065(5) 0.9274(2) 0.0244(14) Uani d . . . 1 . .
H H24A 0.7997 -0.0212 0.9613 0.029 Uiso calc U . R 1 . .
H H24B 0.9695 -0.0222 0.9325 0.029 Uiso calc U . R 1 . .
Cl Cl3 0.9650(2) 0.14091(13) 0.86057(7) 0.0337(4) Uani d . . . 1 . .
N N1 0.6131(6) 0.4353(3) 0.77307(18) 0.0112(11) Uani d . . . 1 . .
C C23 0.5390(8) 0.2130(4) 0.9927(2) 0.0165(12) Uani d . . . 1 . .
H H23 0.6066 0.2486 1.0165 0.02 Uiso calc U . R 1 . .
N N3 0.3711(7) -0.0466(4) 0.9738(2) 0.0245(14) Uani d . . . 1 . .
C C11 0.5578(8) 0.4171(4) 0.7233(2) 0.0163(13) Uani d . . . 1 . .
H H11 0.4471 0.4237 0.717 0.02 Uiso calc U . R 1 . .
C C12 0.6537(7) 0.3895(4) 0.6812(2) 0.0179(14) Uani d . . . 1 . .
H H12 0.6105 0.3772 0.6468 0.021 Uiso calc U . R 1 . .
C C13 0.8142(8) 0.3803(4) 0.6907(2) 0.0203(15) Uani d . . . 1 . .
H H13 0.8841 0.3644 0.6622 0.024 Uiso calc U . R 1 . .
C C14 0.8729(8) 0.3940(4) 0.7412(2) 0.0168(14) Uani d . . . 1 . .
H H14 0.983 0.3854 0.748 0.02 Uiso calc U . R 1 . .
C C15 0.7702(7) 0.4208(5) 0.7827(2) 0.0135(13) Uani d . . . 1 . .
C C16 0.8266(7) 0.4321(4) 0.8389(2) 0.0142(13) Uani d . . . 1 . .
H H16A 0.8234 0.5042 0.849 0.017 Uiso calc U . R 1 . .
H H16B 0.9383 0.4092 0.8413 0.017 Uiso calc U . R 1 . .
C C17 0.7255(7) 0.3712(5) 0.8784(2) 0.0169(14) Uani d . . . 1 . .
H H17A 0.7141 0.3013 0.8652 0.02 Uiso calc U . R 1 . .
H H17B 0.7805 0.3685 0.9133 0.02 Uiso calc U . R 1 . .
N N2 0.5660(6) 0.4162(4) 0.88575(17) 0.0128(11) Uani d . . . 1 . .
C C18 0.4694(8) 0.2624(4) 0.9496(2) 0.0139(12) Uani d . . . 1 . .
C C22 0.5082(7) 0.1101(4) 1.0006(2) 0.0178(15) Uani d . . . 1 . .
H H22 0.5527 0.0751 1.03 0.021 Uiso calc U . R 1 . .
C C21 0.4116(7) 0.0612(5) 0.9645(2) 0.0168(14) Uani d . . . 1 . .
C C20 0.3468(8) 0.1093(5) 0.9201(2) 0.0173(14) Uani d . . . 1 . .
H H20 0.2838 0.0729 0.8952 0.021 Uiso calc U . R 1 . .
C C19 0.3761(7) 0.2105(4) 0.9130(2) 0.0155(13) Uani d . . . 1 . .
H H19 0.3325 0.2449 0.8832 0.019 Uiso calc U . R 1 . .
C C1 0.2968(8) 0.6300(5) 0.8053(3) 0.0162(15) Uani d . . . 1 . .
C C2 0.3253(8) 0.6337(4) 0.8619(3) 0.0185(15) Uani d . . . 1 . .
C C7 0.1982(8) 0.6320(5) 0.9036(3) 0.0295(18) Uani d . . . 1 . .
H H7A 0.2462 0.6195 0.9386 0.044 Uiso calc U . R 1 . .
H H7B 0.1221 0.5783 0.8955 0.044 Uiso calc U . R 1 . .
H H7C 0.1433 0.6971 0.9041 0.044 Uiso calc U . R 1 . .
C C3 0.4909(8) 0.6536(4) 0.8696(2) 0.0153(15) Uani d . . . 1 . .
C C8 0.5699(9) 0.6680(5) 0.9226(2) 0.0277(18) Uani d . . . 1 . .
H H8A 0.5593 0.7386 0.9337 0.042 Uiso calc U . R 1 . .
H H8B 0.6826 0.6507 0.9197 0.042 Uiso calc U . R 1 . .
H H8C 0.5193 0.6242 0.9491 0.042 Uiso calc U . R 1 . .
C C4 0.5666(7) 0.6599(4) 0.8184(2) 0.0143(13) Uani d . . . 1 . .
C C9 0.7358(7) 0.6869(5) 0.8061(3) 0.0213(15) Uani d . . . 1 . .
H H9A 0.7404 0.7559 0.7922 0.032 Uiso calc U . R 1 . .
H H9B 0.778 0.6401 0.7794 0.032 Uiso calc U . R 1 . .
H H9C 0.7994 0.6823 0.8388 0.032 Uiso calc U . R 1 . .
C C5 0.4447(8) 0.6465(4) 0.7784(2) 0.0126(13) Uani d . . . 1 . .
C C10 0.4715(8) 0.6554(4) 0.7193(2) 0.0191(13) Uani d . . . 1 . .
H H10A 0.4714 0.7267 0.7091 0.029 Uiso calc U . R 1 . .
H H10B 0.3866 0.62 0.7002 0.029 Uiso calc U . R 1 . .
H H10C 0.5741 0.6252 0.7101 0.029 Uiso calc U . R 1 . .
C C6 0.1416(7) 0.6124(5) 0.7786(3) 0.0218(16) Uani d . . . 1 . .
H H6A 0.0885 0.6772 0.7726 0.033 Uiso calc U . R 1 . .
H H6B 0.0749 0.5698 0.8014 0.033 Uiso calc U . R 1 . .
H H6C 0.1591 0.5787 0.7443 0.033 Uiso calc U . R 1 . .
Cl Cl2 0.7770(2) -0.08471(15) 0.87563(8) 0.0400(5) Uani d . . . 1 . .
C C25 0.8376(8) 0.1025(5) 0.9143(2) 0.0241(16) Uani d . . . 1 . .
H H25A 0.8624 0.1432 0.9464 0.029 Uiso calc U . R 1 . .
H H25B 0.7259 0.116 0.9044 0.029 Uiso calc U . R 1 . .
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'
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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Ir1 N2 . . 84.98(17)
N1 Ir1 C4 . . 97.6(2)
N2 Ir1 C4 . . 116.4(2)
N1 Ir1 C5 . . 94.6(2)
N2 Ir1 C5 . . 155.4(2)
C4 Ir1 C5 . . 39.1(2)
N1 Ir1 C1 . . 125.0(2)
N2 Ir1 C1 . . 150.0(2)
C4 Ir1 C1 . . 65.2(2)
C5 Ir1 C1 . . 38.6(2)
N1 Ir1 C2 . . 159.3(2)
N2 Ir1 C2 . . 112.4(2)
C4 Ir1 C2 . . 65.2(2)
C5 Ir1 C2 . . 64.9(2)
C1 Ir1 C2 . . 38.7(2)
N1 Ir1 C3 . . 131.7(2)
N2 Ir1 C3 . . 97.5(2)
C4 Ir1 C3 . . 38.7(2)
C5 Ir1 C3 . . 64.6(2)
C1 Ir1 C3 . . 64.5(2)
C2 Ir1 C3 . . 38.5(2)
N1 Ir1 Cl1 . . 86.52(14)
N2 Ir1 Cl1 . . 88.55(14)
C4 Ir1 Cl1 . . 154.88(15)
C5 Ir1 Cl1 . . 116.05(17)
C1 Ir1 Cl1 . . 92.17(17)
C2 Ir1 Cl1 . . 104.42(19)
C3 Ir1 Cl1 . . 141.56(17)
O2 S1 O1 . . 116.1(2)
O2 S1 N2 . . 109.7(2)
O1 S1 N2 . . 113.0(3)
O2 S1 C18 . . 106.0(3)
O1 S1 C18 . . 103.9(3)
N2 S1 C18 . . 107.4(3)
C25 C24 Cl2 . . 111.4(4)
C25 C24 H24A . . 109.4
Cl2 C24 H24A . . 109.4
C25 C24 H24B . . 109.4
Cl2 C24 H24B . . 109.4
H24A C24 H24B . . 108.0
C11 N1 C15 . . 118.3(5)
C11 N1 Ir1 . . 118.0(4)
C15 N1 Ir1 . . 122.6(4)
C18 C23 C22 . . 119.3(6)
C18 C23 H23 . . 120.4
C22 C23 H23 . . 120.4
O4 N3 O3 . . 124.7(6)
O4 N3 C21 . . 118.8(6)
O3 N3 C21 . . 116.4(6)
N1 C11 C12 . . 123.4(6)
N1 C11 H11 . . 118.3
C12 C11 H11 . . 118.3
C11 C12 C13 . . 117.9(6)
C11 C12 H12 . . 121.1
C13 C12 H12 . . 121.1
C14 C13 C12 . . 120.0(6)
C14 C13 H13 . . 120.0
C12 C13 H13 . . 120.0
C13 C14 C15 . . 119.8(6)
C13 C14 H14 . . 120.1
C15 C14 H14 . . 120.1
N1 C15 C14 . . 120.5(6)
N1 C15 C16 . . 117.6(5)
C14 C15 C16 . . 122.0(5)
C15 C16 C17 . . 112.3(5)
C15 C16 H16A . . 109.1
C17 C16 H16A . . 109.1
C15 C16 H16B . . 109.1
C17 C16 H16B . . 109.1
H16A C16 H16B . . 107.9
N2 C17 C16 . . 111.8(5)
N2 C17 H17A . . 109.3
C16 C17 H17A . . 109.3
N2 C17 H17B . . 109.3
C16 C17 H17B . . 109.3
H17A C17 H17B . . 107.9
C17 N2 S1 . . 113.7(4)
C17 N2 Ir1 . . 121.6(3)
S1 N2 Ir1 . . 124.4(3)
C19 C18 C23 . . 121.1(5)
C19 C18 S1 . . 119.0(4)
C23 C18 S1 . . 119.8(4)
C21 C22 C23 . . 118.3(5)
C21 C22 H22 . . 120.9
C23 C22 H22 . . 120.9
C22 C21 C20 . . 122.7(6)
C22 C21 N3 . . 119.0(6)
C20 C21 N3 . . 118.3(6)
C19 C20 C21 . . 118.6(6)
C19 C20 H20 . . 120.7
C21 C20 H20 . . 120.7
C20 C19 C18 . . 120.0(6)
C20 C19 H19 . . 120.0
C18 C19 H19 . . 120.0
C5 C1 C2 . . 108.2(6)
C5 C1 C6 . . 125.3(6)
C2 C1 C6 . . 126.5(6)
C5 C1 Ir1 . . 70.5(3)
C2 C1 Ir1 . . 70.7(4)
C6 C1 Ir1 . . 124.5(4)
C3 C2 C1 . . 107.5(6)
C3 C2 C7 . . 127.2(6)
C1 C2 C7 . . 124.7(7)
C3 C2 Ir1 . . 70.8(3)
C1 C2 Ir1 . . 70.6(4)
C7 C2 Ir1 . . 130.7(4)
C2 C7 H7A . . 109.5
C2 C7 H7B . . 109.5
H7A C7 H7B . . 109.5
C2 C7 H7C . . 109.5
H7A C7 H7C . . 109.5
H7B C7 H7C . . 109.5
C2 C3 C4 . . 108.9(5)
C2 C3 C8 . . 125.1(6)
C4 C3 C8 . . 126.0(6)
C2 C3 Ir1 . . 70.7(3)
C4 C3 Ir1 . . 70.0(3)
C8 C3 Ir1 . . 126.4(4)
C3 C8 H8A . . 109.5
C3 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
C3 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
C3 C4 C5 . . 107.3(5)
C3 C4 C9 . . 128.3(5)
C5 C4 C9 . . 124.1(5)
C3 C4 Ir1 . . 71.3(3)
C5 C4 Ir1 . . 70.7(3)
C9 C4 Ir1 . . 128.4(4)
C4 C9 H9A . . 109.5
C4 C9 H9B . . 109.5
H9A C9 H9B . . 109.5
C4 C9 H9C . . 109.5
H9A C9 H9C . . 109.5
H9B C9 H9C . . 109.5
C1 C5 C4 . . 108.1(5)
C1 C5 C10 . . 127.3(6)
C4 C5 C10 . . 124.5(6)
C1 C5 Ir1 . . 70.9(3)
C4 C5 Ir1 . . 70.2(3)
C10 C5 Ir1 . . 127.4(4)
C5 C10 H10A . . 109.5
C5 C10 H10B . . 109.5
H10A C10 H10B . . 109.5
C5 C10 H10C . . 109.5
H10A C10 H10C . . 109.5
H10B C10 H10C . . 109.5
C1 C6 H6A . . 109.5
C1 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
C1 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
C24 C25 Cl3 . . 112.3(5)
C24 C25 H25A . . 109.1
Cl3 C25 H25A . . 109.1
C24 C25 H25B . . 109.1
Cl3 C25 H25B . . 109.1
H25A C25 H25B . . 107.9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ir1 N1 . 2.110(5)
Ir1 N2 . 2.130(4)
Ir1 C4 . 2.158(5)
Ir1 C5 . 2.166(5)
Ir1 C1 . 2.171(6)
Ir1 C2 . 2.173(6)
Ir1 C3 . 2.175(5)
Ir1 Cl1 . 2.4083(15)
S1 O2 . 1.448(4)
S1 O1 . 1.451(4)
S1 N2 . 1.570(5)
S1 C18 . 1.796(5)
O3 N3 . 1.223(7)
O4 N3 . 1.214(7)
C24 C25 . 1.490(9)
C24 Cl2 . 1.789(6)
C24 H24A . 0.99
C24 H24B . 0.99
Cl3 C25 . 1.796(7)
N1 C11 . 1.354(7)
N1 C15 . 1.359(7)
C23 C18 . 1.393(8)
C23 C22 . 1.402(8)
C23 H23 . 0.95
N3 C21 . 1.489(7)
C11 C12 . 1.377(8)
C11 H11 . 0.95
C12 C13 . 1.378(9)
C12 H12 . 0.95
C13 C14 . 1.373(8)
C13 H13 . 0.95
C14 C15 . 1.398(8)
C14 H14 . 0.95
C15 C16 . 1.495(8)
C16 C17 . 1.535(8)
C16 H16A . 0.99
C16 H16B . 0.99
C17 N2 . 1.482(7)
C17 H17A . 0.99
C17 H17B . 0.99
C18 C19 . 1.390(8)
C22 C21 . 1.379(8)
C22 H22 . 0.95
C21 C20 . 1.394(8)
C20 C19 . 1.376(8)
C20 H20 . 0.95
C19 H19 . 0.95
C1 C5 . 1.433(9)
C1 C2 . 1.440(9)
C1 C6 . 1.486(9)
C2 C3 . 1.433(9)
C2 C7 . 1.497(8)
C7 H7A . 0.98
C7 H7B . 0.98
C7 H7C . 0.98
C3 C4 . 1.434(8)
C3 C8 . 1.499(8)
C8 H8A . 0.98
C8 H8B . 0.98
C8 H8C . 0.98
C4 C5 . 1.447(8)
C4 C9 . 1.502(8)
C9 H9A . 0.98
C9 H9B . 0.98
C9 H9C . 0.98
C5 C10 . 1.502(7)
C10 H10A . 0.98
C10 H10B . 0.98
C10 H10C . 0.98
C6 H6A . 0.98
C6 H6B . 0.98
C6 H6C . 0.98
C25 H25A . 0.99
C25 H25B . 0.99
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
C15 N1 C11 C12 . . . . -3.3(8)
Ir1 N1 C11 C12 . . . . 164.6(4)
N1 C11 C12 C13 . . . . -0.1(9)
C11 C12 C13 C14 . . . . 2.9(9)
C12 C13 C14 C15 . . . . -2.2(9)
C11 N1 C15 C14 . . . . 4.0(8)
Ir1 N1 C15 C14 . . . . -163.3(4)
C11 N1 C15 C16 . . . . -174.5(5)
Ir1 N1 C15 C16 . . . . 18.2(7)
C13 C14 C15 N1 . . . . -1.3(9)
C13 C14 C15 C16 . . . . 177.1(6)
N1 C15 C16 C17 . . . . 50.0(7)
C14 C15 C16 C17 . . . . -128.5(6)
C15 C16 C17 N2 . . . . -71.5(6)
C16 C17 N2 S1 . . . . -150.5(4)
C16 C17 N2 Ir1 . . . . 23.0(6)
O2 S1 N2 C17 . . . . -177.1(4)
O1 S1 N2 C17 . . . . 51.7(5)
C18 S1 N2 C17 . . . . -62.3(5)
O2 S1 N2 Ir1 . . . . 9.7(4)
O1 S1 N2 Ir1 . . . . -121.5(3)
C18 S1 N2 Ir1 . . . . 124.4(3)
C22 C23 C18 C19 . . . . -3.0(9)
C22 C23 C18 S1 . . . . 174.3(5)
O2 S1 C18 C19 . . . . 58.7(5)
O1 S1 C18 C19 . . . . -178.5(5)
N2 S1 C18 C19 . . . . -58.5(6)
O2 S1 C18 C23 . . . . -118.6(5)
O1 S1 C18 C23 . . . . 4.2(6)
N2 S1 C18 C23 . . . . 124.2(5)
C18 C23 C22 C21 . . . . 1.1(9)
C23 C22 C21 C20 . . . . 1.5(9)
C23 C22 C21 N3 . . . . -176.9(5)
O4 N3 C21 C22 . . . . 177.9(6)
O3 N3 C21 C22 . . . . -1.5(9)
O4 N3 C21 C20 . . . . -0.5(9)
O3 N3 C21 C20 . . . . -179.9(6)
C22 C21 C20 C19 . . . . -2.3(10)
N3 C21 C20 C19 . . . . 176.1(5)
C21 C20 C19 C18 . . . . 0.4(9)
C23 C18 C19 C20 . . . . 2.2(9)
S1 C18 C19 C20 . . . . -175.1(5)
C5 C1 C2 C3 . . . . 0.7(7)
C6 C1 C2 C3 . . . . -179.3(6)
Ir1 C1 C2 C3 . . . . 61.5(4)
C5 C1 C2 C7 . . . . 172.5(5)
C6 C1 C2 C7 . . . . -7.5(11)
Ir1 C1 C2 C7 . . . . -126.7(6)
C5 C1 C2 Ir1 . . . . -60.8(4)
C6 C1 C2 Ir1 . . . . 119.2(7)
C1 C2 C3 C4 . . . . -1.4(7)
C7 C2 C3 C4 . . . . -173.0(6)
Ir1 C2 C3 C4 . . . . 59.9(4)
C1 C2 C3 C8 . . . . 177.1(5)
C7 C2 C3 C8 . . . . 5.6(10)
Ir1 C2 C3 C8 . . . . -121.6(6)
C1 C2 C3 Ir1 . . . . -61.3(4)
C7 C2 C3 Ir1 . . . . 127.1(6)
C2 C3 C4 C5 . . . . 1.7(6)
C8 C3 C4 C5 . . . . -176.9(5)
Ir1 C3 C4 C5 . . . . 62.0(4)
C2 C3 C4 C9 . . . . 175.1(5)
C8 C3 C4 C9 . . . . -3.4(9)
Ir1 C3 C4 C9 . . . . -124.6(6)
C2 C3 C4 Ir1 . . . . -60.3(4)
C8 C3 C4 Ir1 . . . . 121.2(6)
C2 C1 C5 C4 . . . . 0.4(7)
C6 C1 C5 C4 . . . . -179.7(6)
Ir1 C1 C5 C4 . . . . -60.6(4)
C2 C1 C5 C10 . . . . -176.0(5)
C6 C1 C5 C10 . . . . 3.9(10)
Ir1 C1 C5 C10 . . . . 123.0(6)
C2 C1 C5 Ir1 . . . . 61.0(5)
C6 C1 C5 Ir1 . . . . -119.1(6)
C3 C4 C5 C1 . . . . -1.2(6)
C9 C4 C5 C1 . . . . -175.0(5)
Ir1 C4 C5 C1 . . . . 61.1(4)
C3 C4 C5 C10 . . . . 175.3(5)
C9 C4 C5 C10 . . . . 1.5(8)
Ir1 C4 C5 C10 . . . . -122.4(5)
C3 C4 C5 Ir1 . . . . -62.3(4)
C9 C4 C5 Ir1 . . . . 123.9(5)
Cl2 C24 C25 Cl3 . . . . -69.8(6)
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-09T04:20:00+03:00
;
 Removed the '&#x00E2;&#x0080;&#x0098;' and '&#x00E2;&#x0080;&#x0099;'
 sequences from the value of the '_computing_molecular_graphics' data item.
;
