#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305366.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_4305366
loop_
_publ_author_name
'Thomas Schaub'
'Yael Diskin-Posner'
'Udo Radius'
'David Milstein'
_publ_contact_author_address
;Department of Organic Chemistry
Weizmann Institute of Science
76100 Rehovot
Israel
;
_publ_contact_author_email       david.milstein@weizmann.ac.il
_publ_contact_author_name        'David Milstein'
_publ_section_title
;
Synthesis, Structure, and Reactivity of Rhodium and Iridium Complexes of
the Chelating Bis-Sulfoxide tBuSOC2H4SOtBu. Selective O-H Activation of
2-Hydroxy-isopropyl-pyridine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6502
_journal_page_last               6512
_journal_paper_doi               10.1021/ic800354q
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C17 H31 Cl Ir N O3 S2'
_chemical_formula_sum            'C17 H31 Cl Ir N O3 S2'
_chemical_formula_weight         589.20
_chemical_name_common            '[Ir(BTSE)(2-methyl-6-pyridinemethanol)]'
_chemical_name_systematic
; 
[Ir(BTSE)(2-methyl-6-pyridinemethanol)] 5
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.9672(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9210(2)
_cell_length_b                   10.4556(2)
_cell_length_c                   14.9360(2)
_cell_measurement_reflns_used    7518
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.03
_cell_measurement_theta_min      2.55
_cell_volume                     2090.10(6)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package Bruker-Nonius'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altmore et al, 1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            47992
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    6.732
_exptl_absorpt_correction_T_max  0.6241
_exptl_absorpt_correction_T_min  0.4344
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.880
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         5605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0374P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                4163
_reflns_number_total             5605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800354q-file001_5.cif
_cod_data_source_block           m874a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_database_code               4305366
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.280676(12) 0.191189(17) 0.745137(10) 0.01703(6) Uani 1 1 d . . .
C7 C 0.2292(3) -0.0859(4) 0.6026(3) 0.0225(10) Uani 1 1 d . . .
C8 C 0.3206(4) -0.0584(5) 0.5680(3) 0.0310(11) Uani 1 1 d . . .
H8A H 0.3533 -0.1392 0.5606 0.046 Uiso 1 1 calc R . .
H8B H 0.3674 -0.0043 0.6133 0.046 Uiso 1 1 calc R . .
H8C H 0.2996 -0.0142 0.5079 0.046 Uiso 1 1 calc R . .
C9 C 0.2536(4) -0.1780(5) 0.6862(3) 0.0289(11) Uani 1 1 d . . .
H9A H 0.2006 -0.1738 0.7177 0.043 Uiso 1 1 calc R . .
H9B H 0.3174 -0.1534 0.7298 0.043 Uiso 1 1 calc R . .
H9C H 0.2586 -0.2654 0.6643 0.043 Uiso 1 1 calc R . .
C10 C 0.1426(4) -0.1425(5) 0.5268(3) 0.0309(11) Uani 1 1 d . . .
H10A H 0.1268 -0.0861 0.4724 0.046 Uiso 1 1 calc R . .
H10B H 0.0839 -0.1509 0.5505 0.046 Uiso 1 1 calc R . .
H10C H 0.1617 -0.2270 0.5090 0.046 Uiso 1 1 calc R . .
S1 S 0.18376(7) 0.06584(11) 0.64227(7) 0.0172(2) Uani 1 1 d . . .
O1 O 0.0853(2) 0.0315(3) 0.6565(2) 0.0231(7) Uani 1 1 d . . .
C1 C 0.1543(3) 0.1604(5) 0.5351(3) 0.0226(10) Uani 1 1 d . . .
H1A H 0.2152 0.1759 0.5147 0.027 Uiso 1 1 calc R . .
H1B H 0.1045 0.1158 0.4846 0.027 Uiso 1 1 calc R . .
C2 C 0.1122(3) 0.2852(5) 0.5596(3) 0.0224(10) Uani 1 1 d . . .
H2A H 0.0458 0.2702 0.5697 0.027 Uiso 1 1 calc R . .
H2B H 0.1043 0.3469 0.5078 0.027 Uiso 1 1 calc R . .
S2 S 0.19715(8) 0.34975(11) 0.66483(7) 0.0164(2) Uani 1 1 d . . .
O2 O 0.2542(2) 0.4540(3) 0.63409(19) 0.0214(7) Uani 1 1 d . . .
C3 C 0.1064(3) 0.4345(5) 0.7156(3) 0.0223(10) Uani 1 1 d . . .
C4 C 0.1680(4) 0.5142(5) 0.7963(3) 0.0338(12) Uani 1 1 d . . .
H4A H 0.2083 0.5761 0.7730 0.051 Uiso 1 1 calc R . .
H4B H 0.2122 0.4579 0.8421 0.051 Uiso 1 1 calc R . .
H4C H 0.1233 0.5599 0.8258 0.051 Uiso 1 1 calc R . .
C5 C 0.0420(3) 0.5202(5) 0.6416(3) 0.0269(11) Uani 1 1 d . . .
H5A H 0.0042 0.5789 0.6703 0.040 Uiso 1 1 calc R . .
H5B H -0.0046 0.4678 0.5948 0.040 Uiso 1 1 calc R . .
H5C H 0.0845 0.5696 0.6118 0.040 Uiso 1 1 calc R . .
C6 C 0.0458(4) 0.3334(5) 0.7513(4) 0.0348(13) Uani 1 1 d . . .
H6A H 0.0040 0.3756 0.7856 0.052 Uiso 1 1 calc R . .
H6B H 0.0915 0.2736 0.7926 0.052 Uiso 1 1 calc R . .
H6C H 0.0031 0.2865 0.6983 0.052 Uiso 1 1 calc R . .
Cl1 Cl 0.37825(9) 0.32907(12) 0.85897(8) 0.0298(3) Uani 1 1 d . . .
N1 N 0.3688(2) 0.0473(3) 0.8290(2) 0.0129(7) Uani 1 1 d . . .
C11 C 0.4618(3) 0.0192(4) 0.8202(3) 0.0193(9) Uani 1 1 d . . .
C12 C 0.5154(3) -0.0820(5) 0.8698(3) 0.0274(11) Uani 1 1 d . . .
H12 H 0.5795 -0.1021 0.8627 0.033 Uiso 1 1 calc R . .
C13 C 0.4774(4) -0.1536(5) 0.9291(3) 0.0319(12) Uani 1 1 d . . .
H13 H 0.5132 -0.2248 0.9613 0.038 Uiso 1 1 calc R . .
C14 C 0.3854(3) -0.1194(5) 0.9407(3) 0.0246(10) Uani 1 1 d . . .
H14 H 0.3596 -0.1638 0.9845 0.029 Uiso 1 1 calc R . .
C15 C 0.3317(3) -0.0220(5) 0.8894(3) 0.0208(10) Uani 1 1 d . . .
C16 C 0.2308(3) 0.0187(5) 0.8981(3) 0.0272(11) Uani 1 1 d . . .
H16A H 0.2345 0.1088 0.9192 0.033 Uiso 1 1 calc R . .
H16B H 0.1814 0.0138 0.8363 0.033 Uiso 1 1 calc R . .
C17 C 0.5067(3) 0.1027(5) 0.7606(3) 0.0317(12) Uani 1 1 d . . .
H17A H 0.4533 0.1384 0.7096 0.047 Uiso 1 1 calc R . .
H17B H 0.5519 0.0517 0.7349 0.047 Uiso 1 1 calc R . .
H17C H 0.5441 0.1724 0.7984 0.047 Uiso 1 1 calc R . .
O3 O 0.1981(3) -0.0593(4) 0.9622(2) 0.0336(8) Uani 1 1 d . . .
H3 H 0.2213 -0.0306 1.0164 0.050 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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'
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'
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
N1 Ir1 S1 97.76(10) . . ?
N1 Ir1 S2 175.85(9) . . ?
S1 Ir1 S2 86.36(4) . . ?
N1 Ir1 Cl1 83.27(9) . . ?
S1 Ir1 Cl1 177.09(4) . . ?
S2 Ir1 Cl1 92.64(4) . . ?
C8 C7 C10 112.5(4) . . ?
C8 C7 C9 111.9(4) . . ?
C10 C7 C9 108.2(4) . . ?
C8 C7 S1 109.6(3) . . ?
C10 C7 S1 107.4(3) . . ?
C9 C7 S1 107.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 S1 C1 105.2(2) . . ?
O1 S1 C7 104.3(2) . . ?
C1 S1 C7 101.3(2) . . ?
O1 S1 Ir1 117.38(13) . . ?
C1 S1 Ir1 103.76(15) . . ?
C7 S1 Ir1 122.49(15) . . ?
C2 C1 S1 105.2(3) . . ?
C2 C1 H1A 110.7 . . ?
S1 C1 H1A 110.7 . . ?
C2 C1 H1B 110.7 . . ?
S1 C1 H1B 110.7 . . ?
H1A C1 H1B 108.8 . . ?
C1 C2 S2 109.0(3) . . ?
C1 C2 H2A 109.9 . . ?
S2 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
S2 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
O2 S2 C2 106.23(19) . . ?
O2 S2 C3 104.7(2) . . ?
C2 S2 C3 100.2(2) . . ?
O2 S2 Ir1 118.38(13) . . ?
C2 S2 Ir1 108.32(16) . . ?
C3 S2 Ir1 117.05(14) . . ?
C5 C3 C4 110.3(4) . . ?
C5 C3 C6 112.9(4) . . ?
C4 C3 C6 110.3(4) . . ?
C5 C3 S2 108.4(3) . . ?
C4 C3 S2 106.6(3) . . ?
C6 C3 S2 108.2(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C15 N1 C11 119.3(4) . . ?
C15 N1 Ir1 120.3(3) . . ?
C11 N1 Ir1 120.3(3) . . ?
N1 C11 C12 119.8(4) . . ?
N1 C11 C17 119.4(4) . . ?
C12 C11 C17 120.7(4) . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 118.3(5) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N1 C15 C14 121.2(4) . . ?
N1 C15 C16 116.0(4) . . ?
C14 C15 C16 122.7(4) . . ?
O3 C16 C15 112.1(4) . . ?
O3 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
O3 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 O3 H3 109.5 . . ?
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 N1 2.120(3) . ?
Ir1 S1 2.1813(11) . ?
Ir1 S2 2.1845(11) . ?
Ir1 Cl1 2.3545(11) . ?
C7 C8 1.527(6) . ?
C7 C10 1.528(6) . ?
C7 C9 1.539(6) . ?
C7 S1 1.863(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
S1 O1 1.488(3) . ?
S1 C1 1.830(4) . ?
C1 C2 1.516(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 S2 1.817(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
S2 O2 1.493(3) . ?
S2 C3 1.866(4) . ?
C3 C5 1.512(6) . ?
C3 C4 1.521(6) . ?
C3 C6 1.537(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N1 C15 1.364(5) . ?
N1 C11 1.368(5) . ?
C11 C12 1.386(6) . ?
C11 C17 1.500(6) . ?
C12 C13 1.372(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.507(6) . ?
C16 O3 1.425(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O3 H3 0.8400 . ?
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
C8 C7 S1 O1 169.4(3) . . . . ?
C10 C7 S1 O1 47.0(3) . . . . ?
C9 C7 S1 O1 -69.0(3) . . . . ?
C8 C7 S1 C1 60.4(3) . . . . ?
C10 C7 S1 C1 -62.1(4) . . . . ?
C9 C7 S1 C1 -178.0(3) . . . . ?
C8 C7 S1 Ir1 -54.1(3) . . . . ?
C10 C7 S1 Ir1 -176.6(2) . . . . ?
C9 C7 S1 Ir1 67.4(4) . . . . ?
N1 Ir1 S1 O1 95.78(18) . . . . ?
S2 Ir1 S1 O1 -84.73(15) . . . . ?
N1 Ir1 S1 C1 -148.70(18) . . . . ?
S2 Ir1 S1 C1 30.79(16) . . . . ?
N1 Ir1 S1 C7 -35.43(19) . . . . ?
S2 Ir1 S1 C7 144.06(18) . . . . ?
O1 S1 C1 C2 69.4(3) . . . . ?
C7 S1 C1 C2 177.7(3) . . . . ?
Ir1 S1 C1 C2 -54.5(3) . . . . ?
S1 C1 C2 S2 50.7(3) . . . . ?
C1 C2 S2 O2 102.1(3) . . . . ?
C1 C2 S2 C3 -149.2(3) . . . . ?
C1 C2 S2 Ir1 -26.1(3) . . . . ?
S1 Ir1 S2 O2 -127.15(14) . . . . ?
Cl1 Ir1 S2 O2 55.59(15) . . . . ?
S1 Ir1 S2 C2 -6.25(16) . . . . ?
Cl1 Ir1 S2 C2 176.49(16) . . . . ?
S1 Ir1 S2 C3 105.93(17) . . . . ?
Cl1 Ir1 S2 C3 -71.33(17) . . . . ?
O2 S2 C3 C5 58.5(3) . . . . ?
C2 S2 C3 C5 -51.4(4) . . . . ?
Ir1 S2 C3 C5 -168.2(3) . . . . ?
O2 S2 C3 C4 -60.2(3) . . . . ?
C2 S2 C3 C4 -170.1(3) . . . . ?
Ir1 S2 C3 C4 73.1(3) . . . . ?
O2 S2 C3 C6 -178.8(3) . . . . ?
C2 S2 C3 C6 71.3(4) . . . . ?
Ir1 S2 C3 C6 -45.4(4) . . . . ?
S1 Ir1 N1 C15 -76.8(3) . . . . ?
Cl1 Ir1 N1 C15 100.4(3) . . . . ?
S1 Ir1 N1 C11 100.4(3) . . . . ?
Cl1 Ir1 N1 C11 -82.4(3) . . . . ?
C15 N1 C11 C12 2.5(6) . . . . ?
Ir1 N1 C11 C12 -174.7(3) . . . . ?
C15 N1 C11 C17 -174.5(4) . . . . ?
Ir1 N1 C11 C17 8.3(5) . . . . ?
N1 C11 C12 C13 -1.1(7) . . . . ?
C17 C11 C12 C13 175.8(5) . . . . ?
C11 C12 C13 C14 -2.3(7) . . . . ?
C12 C13 C14 C15 4.3(7) . . . . ?
C11 N1 C15 C14 -0.4(6) . . . . ?
Ir1 N1 C15 C14 176.8(3) . . . . ?
C11 N1 C15 C16 177.4(4) . . . . ?
Ir1 N1 C15 C16 -5.4(5) . . . . ?
C13 C14 C15 N1 -3.0(7) . . . . ?
C13 C14 C15 C16 179.4(4) . . . . ?
N1 C15 C16 O3 179.8(4) . . . . ?
C14 C15 C16 O3 -2.5(6) . . . . ?
