#------------------------------------------------------------------------------
#$Date: 2016-11-09 04:06:05 +0200 (Wed, 09 Nov 2016) $
#$Revision: 188335 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/19/2241941.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2241941
loop_
_publ_author_name
'Lee, Chi-Heon'
'Moon, Suk-Hee'
'Park, Ki-Min'
'Kang, Youngjin'
_publ_section_title
;
 Crystal structure of
 fac-[2-(4-methyl-5-phenylpyridin-2-yl)phenyl-κ²C¹,N]bis[2-(pyridin-2-yl)phenyl-κ²C¹,N]iridium(III)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1768
_journal_page_last               1770
_journal_paper_doi               10.1107/S2056989016017618
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ir (C11 H8 N)2 (C18 H14 N)]'
_chemical_formula_moiety         'C40 H30 Ir N3'
_chemical_formula_sum            'C40 H30 Ir N3'
_chemical_formula_weight         744.87
_chemical_name_systematic
fac-[2-(4-Methyl-5-phenylpyridin-2-yl)phenyl-κ²C¹,N]bis[2-(pyridin-2-yl)phenyl-κ²C¹,N]iridium(III)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.7150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8293(3)
_cell_length_b                   8.64640(10)
_cell_length_c                   18.1551(3)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.34
_cell_volume                     2981.21(8)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27408
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         2.145
_exptl_absorpt_coefficient_mu    4.513
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.770
_refine_diff_density_min         -0.710
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0283P)²+4.5659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                6080
_reflns_number_total             6855
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5336sup1.cif
_cod_data_source_block           I
_cod_database_code               2241941
_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   0.345
_shelx_estimated_absorpt_t_max   0.514
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_occupancy
Ir Ir1 0.29220(2) 0.64276(2) 0.04767(2) 0.02005(5) Uani d 1
N N1 0.29261(14) 0.8427(3) 0.11505(15) 0.0229(6) Uani d 1
N N2 0.19761(13) 0.6951(3) -0.03909(15) 0.0221(5) Uani d 1
N N3 0.36253(15) 0.7274(3) -0.01184(16) 0.0278(6) Uani d 1
C C1 0.32224(19) 0.9782(4) 0.10758(19) 0.0292(7) Uani d 1
H H1 0.3448 0.9885 0.0682 0.035 Uiso calc 1
C C2 0.3217(2) 1.1028(4) 0.1537(2) 0.0364(8) Uani d 1
H H2 0.3427 1.1979 0.1459 0.044 Uiso calc 1
C C3 0.2901(2) 1.0878(5) 0.2118(2) 0.0390(9) Uani d 1
H H3 0.2896 1.1721 0.2452 0.047 Uiso calc 1
C C4 0.2595(2) 0.9492(4) 0.2208(2) 0.0343(8) Uani d 1
H H4 0.2379 0.9371 0.2608 0.041 Uiso calc 1
C C5 0.25996(17) 0.8260(4) 0.17116(19) 0.0246(7) Uani d 1
C C6 0.22626(17) 0.6753(4) 0.17108(19) 0.0241(7) Uani d 1
C C7 0.18657(19) 0.6405(4) 0.2211(2) 0.0301(8) Uani d 1
H H7 0.1826 0.7142 0.2585 0.036 Uiso calc 1
C C8 0.15301(19) 0.4997(5) 0.2166(2) 0.0350(8) Uani d 1
H H8 0.1257 0.4762 0.2505 0.042 Uiso calc 1
C C9 0.1596(2) 0.3924(4) 0.1620(2) 0.0342(8) Uani d 1
H H9 0.1371 0.2947 0.1589 0.041 Uiso calc 1
C C10 0.19868(18) 0.4272(4) 0.1123(2) 0.0299(7) Uani d 1
H H10 0.2020 0.3525 0.0751 0.036 Uiso calc 1
C C11 0.23371(16) 0.5691(4) 0.11465(17) 0.0231(6) Uani d 1
C C12 0.17645(17) 0.5849(4) -0.09425(18) 0.0244(7) Uani d 1
C C13 0.22309(17) 0.4510(4) -0.08479(18) 0.0233(6) Uani d 1
C C14 0.28203(16) 0.4536(4) -0.01860(18) 0.0233(7) Uani d 1
C C15 0.32853(18) 0.3276(4) -0.0099(2) 0.0275(7) Uani d 1
H H15 0.3689 0.3247 0.0336 0.033 Uiso calc 1
C C16 0.31741(19) 0.2077(4) -0.0626(2) 0.0310(8) Uani d 1
H H16 0.3504 0.1253 -0.0550 0.037 Uiso calc 1
C C17 0.2591(2) 0.2069(4) -0.1257(2) 0.0312(8) Uani d 1
H H17 0.2515 0.1237 -0.1613 0.037 Uiso calc 1
C C18 0.21153(19) 0.3280(4) -0.13697(19) 0.0280(7) Uani d 1
H H18 0.1709 0.3276 -0.1803 0.034 Uiso calc 1
C C19 0.11442(18) 0.6060(4) -0.1549(2) 0.0294(8) Uani d 1
H H19 0.1004 0.5301 -0.1942 0.035 Uiso calc 1
C C20 0.07314(17) 0.7395(4) -0.15741(18) 0.0259(7) Uani d 1
C C21 0.09467(17) 0.8491(4) -0.09800(19) 0.0239(7) Uani d 1
C C22 0.05436(17) 0.9901(4) -0.09133(17) 0.0249(7) Uani d 1
C C23 0.08800(19) 1.1305(4) -0.0697(2) 0.0306(8) Uani d 1
H H23 0.1374 1.1375 -0.0614 0.037 Uiso calc 1
C C24 0.0506(2) 1.2615(5) -0.0599(2) 0.0373(9) Uani d 1
H H24 0.0746 1.3565 -0.0448 0.045 Uiso calc 1
C C25 -0.0211(2) 1.2533(5) -0.0722(2) 0.0394(9) Uani d 1
H H25 -0.0468 1.3428 -0.0661 0.047 Uiso calc 1
C C26 -0.0557(2) 1.1141(5) -0.0935(2) 0.0367(9) Uani d 1
H H26 -0.1052 1.1082 -0.1022 0.044 Uiso calc 1
C C27 -0.01834(18) 0.9837(5) -0.10215(19) 0.0305(8) Uani d 1
H H27 -0.0424 0.8882 -0.1156 0.037 Uiso calc 1
C C28 0.15737(17) 0.8197(4) -0.04181(18) 0.0234(7) Uani d 1
H H28 0.1729 0.8943 -0.0021 0.028 Uiso calc 1
C C29 0.00979(19) 0.7602(5) -0.2259(2) 0.0345(8) Uani d 1
H H29A 0.0048 0.6701 -0.2597 0.041 Uiso calc 1
H H29B -0.0324 0.7707 -0.2085 0.041 Uiso calc 1
H H29C 0.0157 0.8535 -0.2540 0.041 Uiso calc 1
C C30 0.3439(2) 0.7941(4) -0.0815(2) 0.0360(8) Uani d 1
H H30 0.2953 0.8109 -0.1062 0.043 Uiso calc 1
C C31 0.3921(3) 0.8394(5) -0.1188(3) 0.0489(11) Uani d 1
H H31 0.3773 0.8862 -0.1682 0.059 Uiso calc 1
C C32 0.4622(3) 0.8150(6) -0.0825(3) 0.0596(14) Uani d 1
H H32 0.4968 0.8455 -0.1066 0.072 Uiso calc 1
C C33 0.4820(2) 0.7464(6) -0.0116(3) 0.0534(12) Uani d 1
H H33 0.5305 0.7304 0.0138 0.064 Uiso calc 1
C C34 0.43158(19) 0.7001(4) 0.0236(2) 0.0338(8) Uani d 1
C C35 0.44516(19) 0.6172(4) 0.0971(2) 0.0337(8) Uani d 1
C C36 0.38503(17) 0.5785(4) 0.12033(19) 0.0261(7) Uani d 1
C C37 0.3974(2) 0.4950(4) 0.1889(2) 0.0350(8) Uani d 1
H H37 0.3584 0.4691 0.2072 0.042 Uiso calc 1
C C38 0.4639(2) 0.4488(5) 0.2311(2) 0.0471(11) Uani d 1
H H38 0.4701 0.3916 0.2772 0.057 Uiso calc 1
C C39 0.5216(2) 0.4860(6) 0.2059(3) 0.0525(12) Uani d 1
H H39 0.5674 0.4527 0.2344 0.063 Uiso calc 1
C C40 0.5128(2) 0.5708(5) 0.1401(3) 0.0483(11) Uani d 1
H H40 0.5526 0.5982 0.1236 0.058 Uiso calc 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'
H H 0.0000 0.0000 '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'
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_publ_flag
C14 Ir1 C36 94.78(13) y
C14 Ir1 C11 97.37(13) y
C36 Ir1 C11 95.40(13) y
C14 Ir1 N1 174.67(11) y
C36 Ir1 N1 89.78(12) y
C11 Ir1 N1 79.41(12) y
C14 Ir1 N2 79.27(12) y
C36 Ir1 N2 173.22(11) y
C11 Ir1 N2 88.63(11) y
N1 Ir1 N2 96.33(11) y
C14 Ir1 N3 86.75(11) y
C36 Ir1 N3 79.51(13) y
C11 Ir1 N3 173.73(12) y
N1 Ir1 N3 96.81(10) y
N2 Ir1 N3 96.80(11) y
C1 N1 C5 119.1(3) ?
C1 N1 Ir1 125.9(2) ?
C5 N1 Ir1 115.0(2) ?
C28 N2 C12 119.0(3) ?
C28 N2 Ir1 126.3(2) ?
C12 N2 Ir1 114.6(2) ?
C30 N3 C34 119.3(3) ?
C30 N3 Ir1 125.8(2) ?
C34 N3 Ir1 114.8(2) ?
N1 C1 C2 123.3(3) ?
N1 C1 H1 118.4 ?
C2 C1 H1 118.4 ?
C1 C2 C3 118.7(4) ?
C1 C2 H2 120.7 ?
C3 C2 H2 120.7 ?
C4 C3 C2 119.1(3) ?
C4 C3 H3 120.5 ?
C2 C3 H3 120.5 ?
C3 C4 C5 120.2(3) ?
C3 C4 H4 119.9 ?
C5 C4 H4 119.9 ?
N1 C5 C4 119.6(3) ?
N1 C5 C6 114.1(3) ?
C4 C5 C6 126.3(3) ?
C7 C6 C11 121.9(3) ?
C7 C6 C5 122.2(3) ?
C11 C6 C5 115.8(3) ?
C8 C7 C6 120.3(3) ?
C8 C7 H7 119.9 ?
C6 C7 H7 119.9 ?
C7 C8 C9 119.3(3) ?
C7 C8 H8 120.4 ?
C9 C8 H8 120.4 ?
C10 C9 C8 120.4(3) ?
C10 C9 H9 119.8 ?
C8 C9 H9 119.8 ?
C9 C10 C11 122.4(3) ?
C9 C10 H10 118.8 ?
C11 C10 H10 118.8 ?
C10 C11 C6 115.8(3) ?
C10 C11 Ir1 128.7(2) ?
C6 C11 Ir1 115.5(2) ?
N2 C12 C19 120.0(3) ?
N2 C12 C13 114.7(3) ?
C19 C12 C13 125.2(3) ?
C18 C13 C14 121.4(3) ?
C18 C13 C12 123.2(3) ?
C14 C13 C12 115.3(3) ?
C15 C14 C13 116.0(3) ?
C15 C14 Ir1 127.9(2) ?
C13 C14 Ir1 116.0(2) ?
C16 C15 C14 122.2(3) ?
C16 C15 H15 118.9 ?
C14 C15 H15 118.9 ?
C17 C16 C15 120.6(3) ?
C17 C16 H16 119.7 ?
C15 C16 H16 119.7 ?
C16 C17 C18 119.6(3) ?
C16 C17 H17 120.2 ?
C18 C17 H17 120.2 ?
C17 C18 C13 120.2(3) ?
C17 C18 H18 119.9 ?
C13 C18 H18 119.9 ?
C12 C19 C20 120.1(3) ?
C12 C19 H19 120.0 ?
C20 C19 H19 120.0 ?
C21 C20 C19 118.8(3) ?
C21 C20 C29 123.4(3) ?
C19 C20 C29 117.7(3) ?
C28 C21 C20 116.8(3) ?
C28 C21 C22 118.8(3) ?
C20 C21 C22 124.4(3) ?
C23 C22 C27 117.8(3) ?
C23 C22 C21 121.1(3) ?
C27 C22 C21 120.9(3) ?
C22 C23 C24 121.2(3) ?
C22 C23 H23 119.4 ?
C24 C23 H23 119.4 ?
C25 C24 C23 120.1(4) ?
C25 C24 H24 120.0 ?
C23 C24 H24 120.0 ?
C24 C25 C26 119.7(4) ?
C24 C25 H25 120.2 ?
C26 C25 H25 120.2 ?
C27 C26 C25 120.2(3) ?
C27 C26 H26 119.9 ?
C25 C26 H26 119.9 ?
C26 C27 C22 121.0(4) ?
C26 C27 H27 119.5 ?
C22 C27 H27 119.5 ?
N2 C28 C21 125.2(3) ?
N2 C28 H28 117.4 ?
C21 C28 H28 117.4 ?
C20 C29 H29A 109.5 ?
C20 C29 H29B 109.5 ?
H29A C29 H29B 109.5 ?
C20 C29 H29C 109.5 ?
H29A C29 H29C 109.5 ?
H29B C29 H29C 109.5 ?
N3 C30 C31 122.9(4) ?
N3 C30 H30 118.5 ?
C31 C30 H30 118.5 ?
C32 C31 C30 118.1(4) ?
C32 C31 H31 120.9 ?
C30 C31 H31 120.9 ?
C33 C32 C31 119.7(4) ?
C33 C32 H32 120.2 ?
C31 C32 H32 120.2 ?
C32 C33 C34 120.5(4) ?
C32 C33 H33 119.8 ?
C34 C33 H33 119.8 ?
N3 C34 C33 119.5(4) ?
N3 C34 C35 114.3(3) ?
C33 C34 C35 126.1(4) ?
C40 C35 C36 121.3(4) ?
C40 C35 C34 122.8(4) ?
C36 C35 C34 115.9(3) ?
C37 C36 C35 116.2(3) ?
C37 C36 Ir1 128.3(3) ?
C35 C36 Ir1 115.5(3) ?
C38 C37 C36 122.5(4) ?
C38 C37 H37 118.8 ?
C36 C37 H37 118.8 ?
C37 C38 C39 119.9(4) ?
C37 C38 H38 120.0 ?
C39 C38 H38 120.0 ?
C40 C39 C38 120.1(4) ?
C40 C39 H39 120.0 ?
C38 C39 H39 120.0 ?
C39 C40 C35 120.1(4) ?
C39 C40 H40 120.0 ?
C35 C40 H40 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 C14 2.006(3) y
Ir1 C36 2.010(3) y
Ir1 C11 2.010(3) y
Ir1 N1 2.117(3) y
Ir1 N2 2.122(3) y
Ir1 N3 2.125(3) y
N1 C1 1.335(4) ?
N1 C5 1.363(4) ?
N2 C28 1.333(4) ?
N2 C12 1.359(4) ?
N3 C30 1.342(5) ?
N3 C34 1.356(5) ?
C1 C2 1.367(5) ?
C1 H1 0.9500 ?
C2 C3 1.379(5) ?
C2 H2 0.9500 ?
C3 C4 1.375(5) ?
C3 H3 0.9500 ?
C4 C5 1.396(5) ?
C4 H4 0.9500 ?
C5 C6 1.465(5) ?
C6 C7 1.395(5) ?
C6 C11 1.415(5) ?
C7 C8 1.379(5) ?
C7 H7 0.9500 ?
C8 C9 1.390(5) ?
C8 H8 0.9500 ?
C9 C10 1.383(5) ?
C9 H9 0.9500 ?
C10 C11 1.404(5) ?
C10 H10 0.9500 ?
C12 C19 1.407(5) ?
C12 C13 1.460(5) ?
C13 C18 1.399(4) ?
C13 C14 1.415(4) ?
C14 C15 1.406(5) ?
C15 C16 1.385(5) ?
C15 H15 0.9500 ?
C16 C17 1.374(5) ?
C16 H16 0.9500 ?
C17 C18 1.385(5) ?
C17 H17 0.9500 ?
C18 H18 0.9500 ?
C19 C20 1.408(5) ?
C19 H19 0.9500 ?
C20 C21 1.407(5) ?
C20 C29 1.502(5) ?
C21 C28 1.386(5) ?
C21 C22 1.482(5) ?
C22 C23 1.386(5) ?
C22 C27 1.399(4) ?
C23 C24 1.393(5) ?
C23 H23 0.9500 ?
C24 C25 1.376(5) ?
C24 H24 0.9500 ?
C25 C26 1.383(6) ?
C25 H25 0.9500 ?
C26 C27 1.382(5) ?
C26 H26 0.9500 ?
C27 H27 0.9500 ?
C28 H28 0.9500 ?
C29 H29A 0.9800 ?
C29 H29B 0.9800 ?
C29 H29C 0.9800 ?
C30 C31 1.377(5) ?
C30 H30 0.9500 ?
C31 C32 1.372(7) ?
C31 H31 0.9500 ?
C32 C33 1.369(7) ?
C32 H32 0.9500 ?
C33 C34 1.391(5) ?
C33 H33 0.9500 ?
C34 C35 1.469(6) ?
C35 C40 1.403(5) ?
C35 C36 1.415(5) ?
C36 C37 1.399(5) ?
C37 C38 1.379(5) ?
C37 H37 0.9500 ?
C38 C39 1.388(7) ?
C38 H38 0.9500 ?
C39 C40 1.369(7) ?
C39 H39 0.9500 ?
C40 H40 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C29 H29A Cg1 2_544 0.98 2.89 3.589(4) 136 y
C39 H39 Cg2 2_645 0.95 2.89 3.796(5) 160 y
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
C5 N1 C1 C2 0.0(5)
Ir1 N1 C1 C2 -179.0(3)
N1 C1 C2 C3 1.2(6)
C1 C2 C3 C4 -0.9(6)
C2 C3 C4 C5 -0.5(6)
C1 N1 C5 C4 -1.5(5)
Ir1 N1 C5 C4 177.6(3)
C1 N1 C5 C6 176.9(3)
Ir1 N1 C5 C6 -4.0(4)
C3 C4 C5 N1 1.7(5)
C3 C4 C5 C6 -176.5(4)
N1 C5 C6 C7 -175.9(3)
C4 C5 C6 C7 2.4(5)
N1 C5 C6 C11 1.3(4)
C4 C5 C6 C11 179.6(3)
C11 C6 C7 C8 -0.1(5)
C5 C6 C7 C8 176.9(3)
C6 C7 C8 C9 0.4(5)
C7 C8 C9 C10 -0.7(6)
C8 C9 C10 C11 0.7(6)
C9 C10 C11 C6 -0.3(5)
C9 C10 C11 Ir1 -179.5(3)
C7 C6 C11 C10 0.1(5)
C5 C6 C11 C10 -177.2(3)
C7 C6 C11 Ir1 179.3(3)
C5 C6 C11 Ir1 2.1(4)
C28 N2 C12 C19 2.6(4)
Ir1 N2 C12 C19 179.9(2)
C28 N2 C12 C13 -178.2(3)
Ir1 N2 C12 C13 -1.0(3)
N2 C12 C13 C18 -177.8(3)
C19 C12 C13 C18 1.2(5)
N2 C12 C13 C14 1.9(4)
C19 C12 C13 C14 -179.1(3)
C18 C13 C14 C15 1.5(4)
C12 C13 C14 C15 -178.2(3)
C18 C13 C14 Ir1 177.8(2)
C12 C13 C14 Ir1 -1.9(3)
C13 C14 C15 C16 -0.2(5)
Ir1 C14 C15 C16 -176.0(3)
C14 C15 C16 C17 -0.9(5)
C15 C16 C17 C18 0.7(5)
C16 C17 C18 C13 0.5(5)
C14 C13 C18 C17 -1.7(5)
C12 C13 C18 C17 178.0(3)
N2 C12 C19 C20 -1.7(5)
C13 C12 C19 C20 179.3(3)
C12 C19 C20 C21 -0.8(5)
C12 C19 C20 C29 176.5(3)
C19 C20 C21 C28 2.3(4)
C29 C20 C21 C28 -174.9(3)
C19 C20 C21 C22 -176.6(3)
C29 C20 C21 C22 6.2(5)
C28 C21 C22 C23 42.5(4)
C20 C21 C22 C23 -138.7(3)
C28 C21 C22 C27 -133.6(3)
C20 C21 C22 C27 45.3(4)
C27 C22 C23 C24 -0.8(5)
C21 C22 C23 C24 -177.0(3)
C22 C23 C24 C25 -0.4(5)
C23 C24 C25 C26 0.7(5)
C24 C25 C26 C27 0.2(5)
C25 C26 C27 C22 -1.4(5)
C23 C22 C27 C26 1.7(5)
C21 C22 C27 C26 177.9(3)
C12 N2 C28 C21 -1.1(5)
Ir1 N2 C28 C21 -178.0(2)
C20 C21 C28 N2 -1.4(5)
C22 C21 C28 N2 177.5(3)
C34 N3 C30 C31 -1.2(5)
Ir1 N3 C30 C31 -176.5(3)
N3 C30 C31 C32 -0.1(6)
C30 C31 C32 C33 0.4(7)
C31 C32 C33 C34 0.6(7)
C30 N3 C34 C33 2.2(5)
Ir1 N3 C34 C33 178.0(3)
C30 N3 C34 C35 -176.1(3)
Ir1 N3 C34 C35 -0.3(4)
C32 C33 C34 N3 -2.0(6)
C32 C33 C34 C35 176.1(4)
N3 C34 C35 C40 176.4(3)
C33 C34 C35 C40 -1.8(6)
N3 C34 C35 C36 -0.2(5)
C33 C34 C35 C36 -178.3(4)
C40 C35 C36 C37 1.3(5)
C34 C35 C36 C37 177.9(3)
C40 C35 C36 Ir1 -176.1(3)
C34 C35 C36 Ir1 0.5(4)
C35 C36 C37 C38 -1.6(5)
Ir1 C36 C37 C38 175.4(3)
C36 C37 C38 C39 0.4(6)
C37 C38 C39 C40 1.1(7)
C38 C39 C40 C35 -1.4(7)
C36 C35 C40 C39 0.2(6)
C34 C35 C40 C39 -176.2(4)

_cod_database_fobs_code 2241941
