#------------------------------------------------------------------------------
#$Date: 2021-02-04 02:55:34 +0200 (Thu, 04 Feb 2021) $
#$Revision: 261477 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/56/4135612.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_4135612
loop_
_publ_author_name
'Kanega, Ryoichi'
'Onishi, Naoya'
'Tanaka, Shinji'
'Kishimoto, Haruo'
'Himeda, Yuichiro'
_publ_section_title
;
 Catalytic Hydrogenation of CO₂ to Methanol Using Multinuclear
 Iridium Complexes in a Gas-Solid Phase Reaction.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1570
_journal_page_last               1576
_journal_paper_doi               10.1021/jacs.0c11927
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         'C38 H52 Ir2 N4 O14 S2'
_chemical_formula_sum            'C38 H52 Ir2 N4 O14 S2'
_chemical_formula_weight         1237.41
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                64.682(9)
_cell_angle_beta                 89.99(2)
_cell_angle_gamma                89.904(16)
_cell_formula_units_Z            1
_cell_length_a                   10.162(6)
_cell_length_b                   10.528(6)
_cell_length_c                   10.914(5)
_cell_measurement_reflns_used    3127
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     1055.5(10)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 13.653
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10580
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.594
_diffrn_reflns_theta_min         3.016
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.485
_exptl_absorpt_correction_T_max  0.273
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             606.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.49
_refine_diff_density_min         -2.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4825
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0060P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4550
_reflns_number_total             4825
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja0c11927_si_002.cif
_cod_data_source_block           201900805
_cod_database_code               4135612
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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
Ir1 Ir 0.73443(2) 0.27962(2) 0.32777(2) 0.00915(8) Uani 1 1 d . . . . .
S1 S 0.93213(13) 0.81216(14) 0.11187(13) 0.0150(3) Uani 1 1 d . . . . .
O2 O 0.7714(4) 0.4791(4) 0.1620(4) 0.0155(9) Uani 1 1 d . . . . .
O4 O 0.8597(4) 0.4903(5) -0.0637(4) 0.0170(8) Uani 1 1 d . . . . .
O6 O 1.0404(4) 0.7526(4) 0.0667(4) 0.0231(9) Uani 1 1 d . . . . .
O7 O 0.8477(4) 0.9026(5) -0.0164(4) 0.0204(9) Uani 1 1 d . . . . .
O8 O 0.8393(4) 0.7091(4) 0.1999(4) 0.0260(10) Uani 1 1 d . . . . .
O12 O 0.9790(4) 0.9082(4) 0.1683(4) 0.0199(9) Uani 1 1 d . . . . .
O30 O 0.3412(4) 0.3999(5) 0.2388(4) 0.0286(11) Uani 1 1 d . . . . .
N3 N 0.6316(4) 0.2471(5) 0.1779(4) 0.0116(9) Uani 1 1 d . . . . .
N5 N 0.5508(4) 0.3693(5) 0.3262(4) 0.0122(9) Uani 1 1 d . . . . .
C10 C 0.8151(5) 0.0717(5) 0.4334(5) 0.0129(11) Uani 1 1 d . . . . .
C11 C 0.9216(5) 0.1687(5) 0.3752(5) 0.0097(10) Uani 1 1 d . . . . .
C13 C 0.7439(5) 0.1138(6) 0.5257(5) 0.0129(11) Uani 1 1 d . . . . .
C14 C 0.8110(5) 0.2328(6) 0.5282(5) 0.0131(11) Uani 1 1 d . . . . .
C15 C 0.9180(5) 0.2688(6) 0.4343(5) 0.0119(10) Uani 1 1 d . . . . .
C16 C 0.5053(5) 0.2927(6) 0.1568(5) 0.0138(11) Uani 1 1 d . . . . .
C17 C 0.6824(5) 0.1899(6) 0.0980(5) 0.0170(12) Uani 1 1 d . . . . .
H17 H 0.769998 0.161482 0.109254 0.020 Uiso 1 1 calc R U . . .
C18 C 0.5219(5) 0.4352(5) 0.4131(5) 0.0110(10) Uani 1 1 d . . . . .
C19 C 0.6083(6) 0.1725(7) 0.0009(6) 0.0212(13) Uani 1 1 d . . . . .
H19 H 0.645435 0.131957 -0.051808 0.025 Uiso 1 1 calc R U . . .
C20 C 0.7786(5) 0.3014(6) 0.6207(5) 0.0163(11) Uani 1 1 d . . . . .
H20A H 0.686498 0.290559 0.642061 0.020 Uiso 1 1 calc R U . . .
H20B H 0.799770 0.399583 0.576199 0.020 Uiso 1 1 calc R U . . .
H20C H 0.829029 0.257812 0.702644 0.020 Uiso 1 1 calc R U . . .
C21 C 0.5940(5) 0.5524(6) 0.3995(5) 0.0129(11) Uani 1 1 d . . . . .
H21 H 0.657585 0.588325 0.332051 0.015 Uiso 1 1 calc R U . . .
C22 C 1.0213(5) 0.1667(6) 0.2744(5) 0.0151(11) Uani 1 1 d . . . . .
H22A H 0.983061 0.124828 0.220007 0.018 Uiso 1 1 calc R U . . .
H22B H 1.096599 0.112919 0.321610 0.018 Uiso 1 1 calc R U . . .
H22C H 1.047864 0.261147 0.217022 0.018 Uiso 1 1 calc R U . . .
C23 C 0.4575(5) 0.3600(6) 0.2452(5) 0.0134(11) Uani 1 1 d . . . . .
C24 C 0.7811(5) -0.0510(6) 0.4073(6) 0.0182(12) Uani 1 1 d . . . . .
H24A H 0.688653 -0.049208 0.388352 0.022 Uiso 1 1 calc R U . . .
H24B H 0.802090 -0.135919 0.485649 0.022 Uiso 1 1 calc R U . . .
H24C H 0.830339 -0.047618 0.330878 0.022 Uiso 1 1 calc R U . . .
C25 C 0.6348(5) 0.0339(6) 0.6191(6) 0.0202(12) Uani 1 1 d . . . . .
H25A H 0.670268 -0.023698 0.707066 0.024 Uiso 1 1 calc R U . . .
H25B H 0.591974 -0.024586 0.583684 0.024 Uiso 1 1 calc R U . . .
H25C H 0.572178 0.098775 0.626225 0.024 Uiso 1 1 calc R U . . .
C26 C 0.4279(5) 0.3830(6) 0.5143(5) 0.0151(11) Uani 1 1 d . . . . .
H26 H 0.379053 0.304373 0.524787 0.018 Uiso 1 1 calc R U . . .
C27 C 1.0120(5) 0.3851(6) 0.4069(5) 0.0155(11) Uani 1 1 d . . . . .
H27A H 1.068662 0.362055 0.483937 0.019 Uiso 1 1 calc R U . . .
H27B H 0.964355 0.469717 0.390361 0.019 Uiso 1 1 calc R U . . .
H27C H 1.063998 0.398932 0.328798 0.019 Uiso 1 1 calc R U . . .
C28 C 0.4785(6) 0.2158(7) -0.0181(6) 0.0227(13) Uani 1 1 d . . . . .
H28 H 0.427286 0.204865 -0.083540 0.027 Uiso 1 1 calc R U . . .
C29 C 0.4257(6) 0.2758(6) 0.0624(6) 0.0196(12) Uani 1 1 d . . . . .
H29 H 0.338116 0.304122 0.052762 0.023 Uiso 1 1 calc R U . . .
H9 H 0.801(7) 0.485(8) 0.107(7) 0.02(2) Uiso 1 1 d . . . . .
H31 H 0.804(7) 0.548(9) 0.182(7) 0.04(2) Uiso 1 1 d . . . . .
H32 H 0.902(7) 0.959(7) -0.065(6) 0.025(19) Uiso 1 1 d . . . . .
H33 H 0.901(7) 0.403(8) -0.057(6) 0.03(2) Uiso 1 1 d . . . . .
H34 H 0.809(6) 0.523(6) -0.115(5) 0.002(15) Uiso 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(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
N5 Ir1 N3 76.78(17) . . ?
N5 Ir1 C13 102.72(18) . . ?
N3 Ir1 C13 118.71(19) . . ?
N5 Ir1 O2 82.77(17) . . ?
N3 Ir1 O2 81.79(17) . . ?
C13 Ir1 O2 159.4(2) . . ?
N5 Ir1 C10 134.16(18) . . ?
N3 Ir1 C10 98.02(19) . . ?
C13 Ir1 C10 39.8(2) . . ?
O2 Ir1 C10 142.35(18) . . ?
N5 Ir1 C14 103.60(18) . . ?
N3 Ir1 C14 157.77(19) . . ?
C13 Ir1 C14 39.1(2) . . ?
O2 Ir1 C14 120.43(19) . . ?
C10 Ir1 C14 65.4(2) . . ?
N5 Ir1 C11 167.99(17) . . ?
N3 Ir1 C11 111.90(18) . . ?
C13 Ir1 C11 66.07(19) . . ?
O2 Ir1 C11 106.25(18) . . ?
C10 Ir1 C11 38.81(19) . . ?
C14 Ir1 C11 65.14(19) . . ?
N5 Ir1 C15 133.68(19) . . ?
N3 Ir1 C15 149.23(19) . . ?
C13 Ir1 C15 65.5(2) . . ?
O2 Ir1 C15 96.21(18) . . ?
C10 Ir1 C15 65.1(2) . . ?
C14 Ir1 C15 38.43(19) . . ?
C11 Ir1 C15 39.02(19) . . ?
O8 S1 O6 114.1(3) . . ?
O8 S1 O12 112.8(2) . . ?
O6 S1 O12 111.7(2) . . ?
O8 S1 O7 103.4(3) . . ?
O6 S1 O7 107.2(2) . . ?
O12 S1 O7 106.7(2) . . ?
Ir1 O2 H9 123(7) . . ?
Ir1 O2 H31 117(5) . . ?
H9 O2 H31 106(8) . . ?
H33 O4 H34 118(6) . . ?
S1 O7 H32 102(4) . . ?
C16 N3 C17 118.2(5) . . ?
C16 N3 Ir1 116.3(3) . . ?
C17 N3 Ir1 125.5(4) . . ?
C23 N5 C18 119.5(4) . . ?
C23 N5 Ir1 118.7(4) . . ?
C18 N5 Ir1 121.7(3) . . ?
C11 C10 C13 108.1(5) . . ?
C11 C10 C24 127.4(5) . . ?
C13 C10 C24 124.5(5) . . ?
C11 C10 Ir1 71.4(3) . . ?
C13 C10 Ir1 68.9(3) . . ?
C24 C10 Ir1 125.4(4) . . ?
C10 C11 C15 107.4(4) . . ?
C10 C11 C22 127.0(5) . . ?
C15 C11 C22 125.6(5) . . ?
C10 C11 Ir1 69.8(3) . . ?
C15 C11 Ir1 70.6(3) . . ?
C22 C11 Ir1 126.1(3) . . ?
C14 C13 C10 107.6(4) . . ?
C14 C13 C25 125.4(5) . . ?
C10 C13 C25 126.2(5) . . ?
C14 C13 Ir1 72.3(3) . . ?
C10 C13 Ir1 71.2(3) . . ?
C25 C13 Ir1 129.7(4) . . ?
C15 C14 C13 108.3(5) . . ?
C15 C14 C20 126.1(5) . . ?
C13 C14 C20 125.5(5) . . ?
C15 C14 Ir1 71.0(3) . . ?
C13 C14 Ir1 68.6(3) . . ?
C20 C14 Ir1 129.0(4) . . ?
C14 C15 C11 108.4(5) . . ?
C14 C15 C27 125.4(5) . . ?
C11 C15 C27 126.1(5) . . ?
C14 C15 Ir1 70.6(3) . . ?
C11 C15 Ir1 70.4(3) . . ?
C27 C15 Ir1 126.7(4) . . ?
N3 C16 C29 122.2(5) . . ?
N3 C16 C23 115.3(4) . . ?
C29 C16 C23 122.5(5) . . ?
N3 C17 C19 122.0(5) . . ?
N3 C17 H17 119.0 . . ?
C19 C17 H17 119.0 . . ?
C26 C18 C21 118.8(5) . . ?
C26 C18 N5 122.2(5) . . ?
C21 C18 N5 119.0(5) . . ?
C17 C19 C28 119.6(5) . . ?
C17 C19 H19 120.2 . . ?
C28 C19 H19 120.2 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 C26 120.8(5) . 2_666 ?
C18 C21 H21 119.6 . . ?
C26 C21 H21 119.6 2_666 . ?
C11 C22 H22A 109.5 . . ?
C11 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C11 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O30 C23 N5 126.5(5) . . ?
O30 C23 C16 120.7(5) . . ?
N5 C23 C16 112.8(4) . . ?
C10 C24 H24A 109.5 . . ?
C10 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C10 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C13 C25 H25A 109.5 . . ?
C13 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C13 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 C21 120.4(5) . 2_666 ?
C18 C26 H26 119.8 . . ?
C21 C26 H26 119.8 2_666 . ?
C15 C27 H27A 109.5 . . ?
C15 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C15 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C28 C29 118.9(5) . . ?
C19 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C16 C29 C28 119.0(5) . . ?
C16 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
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 N5 2.087(4) . ?
Ir1 N3 2.089(4) . ?
Ir1 C13 2.121(5) . ?
Ir1 O2 2.140(4) . ?
Ir1 C10 2.152(5) . ?
Ir1 C14 2.170(5) . ?
Ir1 C11 2.173(5) . ?
Ir1 C15 2.175(5) . ?
S1 O8 1.449(4) . ?
S1 O6 1.453(4) . ?
S1 O12 1.471(4) . ?
S1 O7 1.568(4) . ?
O2 H9 0.65(7) . ?
O2 H31 0.90(8) . ?
O4 H33 0.98(8) . ?
O4 H34 0.73(6) . ?
O7 H32 0.82(7) . ?
O30 C23 1.245(6) . ?
N3 C16 1.354(6) . ?
N3 C17 1.356(7) . ?
N5 C23 1.328(7) . ?
N5 C18 1.423(7) . ?
C10 C11 1.437(7) . ?
C10 C13 1.455(7) . ?
C10 C24 1.479(8) . ?
C11 C15 1.452(7) . ?
C11 C22 1.503(7) . ?
C13 C14 1.438(8) . ?
C13 C25 1.498(7) . ?
C14 C15 1.430(7) . ?
C14 C20 1.507(7) . ?
C15 C27 1.481(7) . ?
C16 C29 1.381(7) . ?
C16 C23 1.501(7) . ?
C17 C19 1.375(8) . ?
C17 H17 0.9300 . ?
C18 C26 1.384(7) . ?
C18 C21 1.389(7) . ?
C19 C28 1.381(8) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.395(7) 2_666 ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.390(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
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
C13 C10 C11 C15 1.4(6) . . . . ?
C24 C10 C11 C15 -178.3(5) . . . . ?
Ir1 C10 C11 C15 60.8(3) . . . . ?
C13 C10 C11 C22 180.0(5) . . . . ?
C24 C10 C11 C22 0.3(8) . . . . ?
Ir1 C10 C11 C22 -120.6(5) . . . . ?
C13 C10 C11 Ir1 -59.4(3) . . . . ?
C24 C10 C11 Ir1 120.9(5) . . . . ?
C11 C10 C13 C14 -2.6(6) . . . . ?
C24 C10 C13 C14 177.1(5) . . . . ?
Ir1 C10 C13 C14 -63.6(3) . . . . ?
C11 C10 C13 C25 -173.1(5) . . . . ?
C24 C10 C13 C25 6.6(8) . . . . ?
Ir1 C10 C13 C25 125.9(5) . . . . ?
C11 C10 C13 Ir1 61.0(3) . . . . ?
C24 C10 C13 Ir1 -119.3(5) . . . . ?
C10 C13 C14 C15 2.8(6) . . . . ?
C25 C13 C14 C15 173.4(5) . . . . ?
Ir1 C13 C14 C15 -60.1(3) . . . . ?
C10 C13 C14 C20 -173.7(5) . . . . ?
C25 C13 C14 C20 -3.0(8) . . . . ?
Ir1 C13 C14 C20 123.5(5) . . . . ?
C10 C13 C14 Ir1 62.9(3) . . . . ?
C25 C13 C14 Ir1 -126.5(5) . . . . ?
C13 C14 C15 C11 -2.0(6) . . . . ?
C20 C14 C15 C11 174.5(5) . . . . ?
Ir1 C14 C15 C11 -60.5(3) . . . . ?
C13 C14 C15 C27 -179.7(5) . . . . ?
C20 C14 C15 C27 -3.2(8) . . . . ?
Ir1 C14 C15 C27 121.8(5) . . . . ?
C13 C14 C15 Ir1 58.6(3) . . . . ?
C20 C14 C15 Ir1 -125.0(5) . . . . ?
C10 C11 C15 C14 0.3(5) . . . . ?
C22 C11 C15 C14 -178.3(5) . . . . ?
Ir1 C11 C15 C14 60.7(3) . . . . ?
C10 C11 C15 C27 178.0(5) . . . . ?
C22 C11 C15 C27 -0.6(8) . . . . ?
Ir1 C11 C15 C27 -121.7(5) . . . . ?
C10 C11 C15 Ir1 -60.3(3) . . . . ?
C22 C11 C15 Ir1 121.0(5) . . . . ?
C17 N3 C16 C29 3.6(8) . . . . ?
Ir1 N3 C16 C29 -179.0(4) . . . . ?
C17 N3 C16 C23 -177.7(5) . . . . ?
Ir1 N3 C16 C23 -0.2(6) . . . . ?
C16 N3 C17 C19 -2.4(8) . . . . ?
Ir1 N3 C17 C19 -179.7(4) . . . . ?
C23 N5 C18 C26 62.4(7) . . . . ?
Ir1 N5 C18 C26 -115.2(5) . . . . ?
C23 N5 C18 C21 -120.2(6) . . . . ?
Ir1 N5 C18 C21 62.2(6) . . . . ?
N3 C17 C19 C28 0.8(9) . . . . ?
C26 C18 C21 C26 -0.2(9) . . . 2_666 ?
N5 C18 C21 C26 -177.7(5) . . . 2_666 ?
C18 N5 C23 O30 -2.5(9) . . . . ?
Ir1 N5 C23 O30 175.2(5) . . . . ?
C18 N5 C23 C16 177.9(4) . . . . ?
Ir1 N5 C23 C16 -4.5(6) . . . . ?
N3 C16 C23 O30 -176.7(5) . . . . ?
C29 C16 C23 O30 2.1(9) . . . . ?
N3 C16 C23 N5 3.0(7) . . . . ?
C29 C16 C23 N5 -178.3(5) . . . . ?
C21 C18 C26 C21 0.2(9) . . . 2_666 ?
N5 C18 C26 C21 177.6(5) . . . 2_666 ?
C17 C19 C28 C29 -0.1(9) . . . . ?
N3 C16 C29 C28 -3.0(9) . . . . ?
C23 C16 C29 C28 178.3(5) . . . . ?
C19 C28 C29 C16 1.2(9) . . . . ?
