#------------------------------------------------------------------------------
#$Date: 2016-05-21 04:12:00 +0300 (Sat, 21 May 2016) $
#$Revision: 183057 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/16/2241695.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_2241695
loop_
_publ_author_name
'Goo, Moo-Sung'
'Park, Ki-Min'
'Kim, Hee-Joon'
_publ_section_title
;
 Crystal structure of
 {(E)-2-[(phenylimino)methyl]phenolato-κ²N,O}bis[2-(pyridin-2-yl)phenyl-κ²C¹,N]iridium(III)
 dichloromethane monosolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              838
_journal_page_last               840
_journal_paper_doi               10.1107/S2056989016008100
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ir (C11 H8 N1)2 (C13 H10 N O)], C H2 Cl2'
_chemical_formula_moiety         'C35 H26 Ir N3 O, C H2 Cl2'
_chemical_formula_sum            'C36 H28 Cl2 Ir N3 O'
_chemical_formula_weight         781.71
_chemical_name_systematic
;{(E)-2-[(Phenylimino)methyl]phenolato-κ²N,O}bis[2-(pyridin-2-yl)phenyl-κ²C¹,N]iridium(III)
dichloromethane monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                98.2600(10)
_cell_angle_beta                 114.2830(10)
_cell_angle_gamma                101.4180(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8318(2)
_cell_length_b                   12.0638(4)
_cell_length_c                   12.3169(2)
_cell_measurement_reflns_used    25306
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.268
_cell_measurement_theta_min      1.780
_cell_volume                     1520.15(6)
_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      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_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  0.0195
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25306
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.268
_diffrn_reflns_theta_min         1.780
_exptl_absorpt_coefficient_mu    4.602
_exptl_absorpt_correction_T_max  0.8765
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.451
_refine_diff_density_min         -1.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0286P)²+0.6203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                6973
_reflns_number_total             7425
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5290sup1.cif
_cod_data_source_block           I
_cod_database_code               2241695
_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   0.545
_shelx_estimated_absorpt_t_max   0.803
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir1 0.61255(2) 0.74630(2) 0.71617(2) 0.01224(3) Uani d 1 . .
Cl Cl1 0.23841(8) 0.81561(9) 0.92075(9) 0.0577(2) Uani d 1 . .
Cl Cl2 0.13261(10) 0.57002(9) 0.79287(9) 0.0624(3) Uani d 1 . .
C C36 0.2462(3) 0.7010(3) 0.8194(3) 0.0384(7) Uani d 1 . .
H H36A 0.2294 0.7215 0.7402 0.046 Uiso calc 1 . .
H H36B 0.3341 0.6908 0.8553 0.046 Uiso calc 1 . .
O O1 0.62551(15) 0.70735(14) 0.54724(15) 0.0181(3) Uani d 1 . .
N N1 0.58415(18) 0.90242(16) 0.68412(17) 0.0112(4) Uani d 0.5 A 1
C C1A 0.58415(18) 0.90242(16) 0.68412(17) 0.0112(4) Uani d 0.5 A 2
N N2 0.62991(18) 0.59058(16) 0.75448(18) 0.0118(4) Uani d 0.5 A 1
C C2A 0.62991(18) 0.59058(16) 0.75448(18) 0.0118(4) Uani d 0.5 A 2
N N3 0.82100(18) 0.80078(16) 0.80795(17) 0.0152(4) Uani d 1 . .
C C1 0.4191(2) 0.69766(19) 0.6226(2) 0.0212(4) Uani d 0.5 A 1
N N1A 0.4191(2) 0.69766(19) 0.6226(2) 0.0212(4) Uani d 0.5 A 2
C C2 0.3326(2) 0.5863(2) 0.5879(2) 0.0195(5) Uani d 1 . .
H H2 0.3656 0.5232 0.6112 0.023 Uiso calc 1 A 1
C C3 0.1996(2) 0.5657(2) 0.5204(2) 0.0233(5) Uani d 1 . .
H H3 0.1437 0.4889 0.4971 0.028 Uiso calc 1 . .
C C4 0.1480(2) 0.6570(2) 0.4865(2) 0.0261(5) Uani d 1 . .
H H4 0.0572 0.6428 0.4407 0.031 Uiso calc 1 . .
C C5 0.2310(2) 0.7689(2) 0.5207(2) 0.0226(5) Uani d 1 . .
H H5 0.1968 0.8317 0.4986 0.027 Uiso calc 1 . .
C C6 0.3646(2) 0.78903(19) 0.5875(2) 0.0169(4) Uani d 1 . .
C C7 0.4586(2) 0.90398(19) 0.6250(2) 0.0162(4) Uani d 1 . .
C C8 0.4294(2) 1.0079(2) 0.6042(2) 0.0209(5) Uani d 1 . .
H H8 0.3417 1.0088 0.5654 0.025 Uiso calc 1 . .
C C9 0.5277(2) 1.1096(2) 0.6400(2) 0.0230(5) Uani d 1 . .
H H9 0.5087 1.1804 0.6249 0.028 Uiso calc 1 . .
C C10 0.6555(2) 1.1059(2) 0.6987(2) 0.0216(5) Uani d 1 . .
H H10 0.7250 1.1744 0.7240 0.026 Uiso calc 1 . .
C C11 0.6799(2) 1.00236(19) 0.7197(2) 0.0186(4) Uani d 1 . .
H H11 0.7671 1.0009 0.7606 0.022 Uiso calc 1 A 1
C C12 0.5938(2) 0.76773(19) 0.8711(2) 0.0200(4) Uani d 0.5 A 1
N N12A 0.5938(2) 0.76773(19) 0.8711(2) 0.0200(4) Uani d 0.5 A 2
C C13 0.5758(2) 0.8649(2) 0.9321(2) 0.0188(4) Uani d 1 . .
H H13 0.5702 0.9308 0.8983 0.023 Uiso calc 1 A 1
C C14 0.5659(2) 0.8671(2) 1.0412(2) 0.0217(5) Uani d 1 . .
H H14 0.5557 0.9348 1.0818 0.026 Uiso calc 1 . .
C C15 0.5709(2) 0.7710(2) 1.0910(2) 0.0239(5) Uani d 1 . .
H H15 0.5613 0.7719 1.1640 0.029 Uiso calc 1 . .
C C16 0.5899(2) 0.6735(2) 1.0337(2) 0.0217(5) Uani d 1 . .
H H16 0.5949 0.6081 1.0682 0.026 Uiso calc 1 . .
C C17 0.6018(2) 0.67162(19) 0.9253(2) 0.0166(4) Uani d 1 . .
C C18 0.6277(2) 0.57502(19) 0.8611(2) 0.0161(4) Uani d 1 . .
C C19 0.6551(2) 0.4771(2) 0.9021(2) 0.0209(5) Uani d 1 . .
H H19 0.6533 0.4661 0.9762 0.025 Uiso calc 1 . .
C C20 0.6848(3) 0.3963(2) 0.8351(2) 0.0249(5) Uani d 1 . .
H H20 0.7057 0.3305 0.8638 0.030 Uiso calc 1 . .
C C21 0.6838(3) 0.4120(2) 0.7249(2) 0.0246(5) Uani d 1 . .
H H21 0.7021 0.3564 0.6764 0.029 Uiso calc 1 . .
C C22 0.6558(2) 0.5097(2) 0.6875(2) 0.0200(5) Uani d 1 . .
H H22 0.6547 0.5205 0.6122 0.024 Uiso calc 1 A 1
C C23 0.7243(2) 0.74819(19) 0.5292(2) 0.0171(4) Uani d 1 . .
C C24 0.7062(2) 0.7315(2) 0.4058(2) 0.0219(5) Uani d 1 . .
H H24 0.6237 0.6883 0.3408 0.026 Uiso calc 1 . .
C C25 0.8046(3) 0.7758(3) 0.3775(2) 0.0288(6) Uani d 1 . .
H H25 0.7881 0.7644 0.2938 0.035 Uiso calc 1 . .
C C26 0.9283(3) 0.8375(3) 0.4708(3) 0.0322(6) Uani d 1 . .
H H26 0.9950 0.8709 0.4511 0.039 Uiso calc 1 . .
C C27 0.9517(2) 0.8488(3) 0.5906(3) 0.0283(6) Uani d 1 . .
H H27 1.0370 0.8866 0.6538 0.034 Uiso calc 1 . .
C C28 0.8532(2) 0.8061(2) 0.6238(2) 0.0198(5) Uani d 1 . .
C C29 0.8935(2) 0.8164(2) 0.7526(2) 0.0198(5) Uani d 1 . .
H H29 0.9842 0.8371 0.8037 0.024 Uiso calc 1 . .
C C30 0.8861(2) 0.7980(2) 0.9349(2) 0.0191(5) Uani d 1 . .
C C31 0.9382(2) 0.7062(2) 0.9630(2) 0.0254(5) Uani d 1 . .
H H31 0.9380 0.6505 0.9000 0.030 Uiso calc 1 . .
C C32 0.9906(3) 0.6962(3) 1.0839(3) 0.0332(6) Uani d 1 . .
H H32 1.0255 0.6332 1.1034 0.040 Uiso calc 1 . .
C C33 0.9920(3) 0.7784(3) 1.1760(3) 0.0371(7) Uani d 1 . .
H H33 1.0267 0.7710 1.2583 0.044 Uiso calc 1 . .
C C34 0.9430(3) 0.8704(3) 1.1480(2) 0.0330(6) Uani d 1 . .
H H34 0.9460 0.9274 1.2118 0.040 Uiso calc 1 . .
C C35 0.8889(2) 0.8813(2) 1.0276(2) 0.0247(5) Uani d 1 . .
H H35 0.8545 0.9448 1.0088 0.030 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'
O O 0.0106 0.0060 '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_publ_flag
N12A Ir1 N1A 87.97(9) ?
C12 Ir1 C1 87.97(9) y
C12 Ir1 N2 80.69(8) y
C1 Ir1 N2 96.62(8) y
N12A Ir1 C2A 80.69(8) ?
N1A Ir1 C2A 96.62(8) ?
C12 Ir1 N1 95.15(8) y
C1 Ir1 N1 80.42(8) y
N2 Ir1 N1 175.02(7) y
N12A Ir1 C1A 95.15(8) ?
N1A Ir1 C1A 80.42(8) ?
C2A Ir1 C1A 175.02(7) ?
N12A Ir1 O1 175.01(7) ?
C12 Ir1 O1 175.01(7) y
N1A Ir1 O1 90.14(8) ?
C1 Ir1 O1 90.14(8) y
N2 Ir1 O1 94.95(7) y
C2A Ir1 O1 94.95(7) ?
N1 Ir1 O1 89.08(7) y
C1A Ir1 O1 89.08(7) ?
N12A Ir1 N3 94.96(8) ?
C12 Ir1 N3 94.96(8) y
N1A Ir1 N3 176.86(7) ?
C1 Ir1 N3 176.86(7) y
N2 Ir1 N3 84.99(7) y
C2A Ir1 N3 84.99(7) ?
N1 Ir1 N3 98.16(7) y
C1A Ir1 N3 98.16(7) ?
O1 Ir1 N3 87.04(7) y
Cl2 C36 Cl1 110.91(17) ?
Cl2 C36 H36A 109.5 ?
Cl1 C36 H36A 109.5 ?
Cl2 C36 H36B 109.5 ?
Cl1 C36 H36B 109.5 ?
H36A C36 H36B 108.0 ?
C23 O1 Ir1 126.57(15) ?
C11 N1 C7 119.07(19) ?
C11 N1 Ir1 124.65(15) ?
C7 N1 Ir1 116.26(15) ?
C11 C1A C7 119.07(19) ?
C11 C1A Ir1 124.65(15) ?
C7 C1A Ir1 116.26(15) ?
C22 N2 C18 119.81(19) ?
C22 N2 Ir1 123.55(16) ?
C18 N2 Ir1 116.30(15) ?
C22 C2A C18 119.81(19) ?
C22 C2A Ir1 123.55(16) ?
C18 C2A Ir1 116.30(15) ?
C29 N3 C30 115.83(19) ?
C29 N3 Ir1 124.64(16) ?
C30 N3 Ir1 118.36(14) ?
C2 C1 C6 116.8(2) ?
C2 C1 Ir1 128.52(17) ?
C6 C1 Ir1 114.69(16) ?
C2 N1A C6 116.8(2) ?
C2 N1A Ir1 128.52(17) ?
C6 N1A Ir1 114.69(16) ?
C3 C2 C1 121.8(2) ?
C3 C2 N1A 121.8(2) ?
C3 C2 H2 119.1 ?
C1 C2 H2 119.1 ?
C2 C3 C4 120.5(2) ?
C2 C3 H3 119.8 ?
C4 C3 H3 119.8 ?
C5 C4 C3 119.3(2) ?
C5 C4 H4 120.4 ?
C3 C4 H4 120.4 ?
C4 C5 C6 120.1(2) ?
C4 C5 H5 119.9 ?
C6 C5 H5 119.9 ?
C5 C6 C1 121.6(2) ?
C5 C6 N1A 121.6(2) ?
C5 C6 C7 123.4(2) ?
C1 C6 C7 115.01(19) ?
N1A C6 C7 115.01(19) ?
C1A C7 C8 120.4(2) ?
N1 C7 C8 120.4(2) ?
C1A C7 C6 113.51(19) ?
N1 C7 C6 113.51(19) ?
C8 C7 C6 126.0(2) ?
C9 C8 C7 120.2(2) ?
C9 C8 H8 119.9 ?
C7 C8 H8 119.9 ?
C8 C9 C10 118.5(2) ?
C8 C9 H9 120.7 ?
C10 C9 H9 120.7 ?
C11 C10 C9 119.4(2) ?
C11 C10 H10 120.3 ?
C9 C10 H10 120.3 ?
C1A C11 C10 122.4(2) ?
N1 C11 C10 122.4(2) ?
N1 C11 H11 118.8 ?
C10 C11 H11 118.8 ?
C13 C12 C17 117.2(2) ?
C13 C12 Ir1 128.28(17) ?
C17 C12 Ir1 114.53(16) ?
C13 N12A C17 117.2(2) ?
C13 N12A Ir1 128.28(17) ?
C17 N12A Ir1 114.53(16) ?
C14 C13 C12 121.5(2) ?
C14 C13 N12A 121.5(2) ?
C14 C13 H13 119.3 ?
C12 C13 H13 119.3 ?
C15 C14 C13 120.4(2) ?
C15 C14 H14 119.8 ?
C13 C14 H14 119.8 ?
C14 C15 C16 119.7(2) ?
C14 C15 H15 120.2 ?
C16 C15 H15 120.2 ?
C15 C16 C17 120.1(2) ?
C15 C16 H16 120.0 ?
C17 C16 H16 120.0 ?
C16 C17 C12 121.2(2) ?
C16 C17 N12A 121.2(2) ?
C16 C17 C18 124.0(2) ?
C12 C17 C18 114.8(2) ?
N12A C17 C18 114.8(2) ?
C2A C18 C19 119.9(2) ?
N2 C18 C19 119.9(2) ?
C2A C18 C17 113.50(19) ?
N2 C18 C17 113.50(19) ?
C19 C18 C17 126.5(2) ?
C20 C19 C18 120.1(2) ?
C20 C19 H19 120.0 ?
C18 C19 H19 120.0 ?
C19 C20 C21 119.3(2) ?
C19 C20 H20 120.3 ?
C21 C20 H20 120.3 ?
C22 C21 C20 118.7(2) ?
C22 C21 H21 120.6 ?
C20 C21 H21 120.6 ?
C2A C22 C21 122.1(2) ?
N2 C22 C21 122.1(2) ?
N2 C22 H22 119.0 ?
C21 C22 H22 119.0 ?
O1 C23 C24 118.1(2) ?
O1 C23 C28 125.5(2) ?
C24 C23 C28 116.4(2) ?
C25 C24 C23 122.2(2) ?
C25 C24 H24 118.9 ?
C23 C24 H24 118.9 ?
C24 C25 C26 120.7(2) ?
C24 C25 H25 119.7 ?
C26 C25 H25 119.7 ?
C27 C26 C25 118.9(2) ?
C27 C26 H26 120.6 ?
C25 C26 H26 120.6 ?
C26 C27 C28 122.3(2) ?
C26 C27 H27 118.9 ?
C28 C27 H27 118.9 ?
C27 C28 C23 119.4(2) ?
C27 C28 C29 116.2(2) ?
C23 C28 C29 124.2(2) ?
N3 C29 C28 127.8(2) ?
N3 C29 H29 116.1 ?
C28 C29 H29 116.1 ?
C31 C30 C35 120.3(2) ?
C31 C30 N3 119.0(2) ?
C35 C30 N3 120.6(2) ?
C30 C31 C32 119.7(3) ?
C30 C31 H31 120.2 ?
C32 C31 H31 120.2 ?
C33 C32 C31 120.1(3) ?
C33 C32 H32 120.0 ?
C31 C32 H32 120.0 ?
C34 C33 C32 119.9(3) ?
C34 C33 H33 120.0 ?
C32 C33 H33 120.0 ?
C33 C34 C35 120.9(3) ?
C33 C34 H34 119.5 ?
C35 C34 H34 119.5 ?
C34 C35 C30 119.1(2) ?
C34 C35 H35 120.4 ?
C30 C35 H35 120.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 N12A 1.997(2) ?
Ir1 C12 1.997(2) y
Ir1 N1A 2.004(2) ?
Ir1 C1 2.004(2) y
Ir1 N2 2.0302(18) y
Ir1 C2A 2.0302(18) ?
Ir1 N1 2.0424(18) y
Ir1 C1A 2.0424(18) ?
Ir1 O1 2.1409(16) y
Ir1 N3 2.1551(19) y
Cl1 C36 1.769(3) ?
Cl2 C36 1.749(3) ?
C36 H36A 0.9900 ?
C36 H36B 0.9900 ?
O1 C23 1.295(3) ?
N1 C11 1.352(3) ?
N1 C7 1.365(3) ?
C1A C11 1.352(3) ?
C1A C7 1.365(3) ?
N2 C22 1.350(3) ?
N2 C18 1.363(3) ?
C2A C22 1.350(3) ?
C2A C18 1.363(3) ?
N3 C29 1.300(3) ?
N3 C30 1.440(3) ?
C1 C2 1.403(3) ?
C1 C6 1.417(3) ?
N1A C2 1.403(3) ?
N1A C6 1.417(3) ?
C2 C3 1.392(3) ?
C2 H2 0.9500 ?
C3 C4 1.396(4) ?
C3 H3 0.9500 ?
C4 C5 1.391(4) ?
C4 H4 0.9500 ?
C5 C6 1.398(3) ?
C5 H5 0.9500 ?
C6 C7 1.468(3) ?
C7 C8 1.395(3) ?
C8 C9 1.382(3) ?
C8 H8 0.9500 ?
C9 C10 1.395(3) ?
C9 H9 0.9500 ?
C10 C11 1.372(3) ?
C10 H10 0.9500 ?
C11 H11 0.9500 ?
C12 C13 1.400(3) ?
C12 C17 1.418(3) ?
N12A C13 1.400(3) ?
N12A C17 1.418(3) ?
C13 C14 1.393(3) ?
C13 H13 0.9500 ?
C14 C15 1.388(4) ?
C14 H14 0.9500 ?
C15 C16 1.389(4) ?
C15 H15 0.9500 ?
C16 C17 1.396(3) ?
C16 H16 0.9500 ?
C17 C18 1.467(3) ?
C18 C19 1.394(3) ?
C19 C20 1.377(3) ?
C19 H19 0.9500 ?
C20 C21 1.394(4) ?
C20 H20 0.9500 ?
C21 C22 1.377(3) ?
C21 H21 0.9500 ?
C22 H22 0.9500 ?
C23 C24 1.422(3) ?
C23 C28 1.433(3) ?
C24 C25 1.380(4) ?
C24 H24 0.9500 ?
C25 C26 1.399(4) ?
C25 H25 0.9500 ?
C26 C27 1.365(4) ?
C26 H26 0.9500 ?
C27 C28 1.416(3) ?
C27 H27 0.9500 ?
C28 C29 1.435(3) ?
C29 H29 0.9500 ?
C30 C31 1.390(3) ?
C30 C35 1.393(3) ?
C31 C32 1.392(4) ?
C31 H31 0.9500 ?
C32 C33 1.387(5) ?
C32 H32 0.9500 ?
C33 C34 1.374(4) ?
C33 H33 0.9500 ?
C34 C35 1.391(4) ?
C34 H34 0.9500 ?
C35 H35 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
C22 H22 O1 . 0.95 2.54 3.132(3) 120.8 y
C21 H21 Cg2 2_666 0.95 2.90 3.658(3) 138 y
C36 H36A Cg2 . 0.99 2.62 3.444(4) 140 y
C36 H36B Cg3 . 0.99 2.59 3.498(4) 153 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
C6 C1 C2 C3 1.1(3)
Ir1 C1 C2 C3 -178.72(18)
C6 N1A C2 C3 1.1(3)
Ir1 N1A C2 C3 -178.72(18)
C1 C2 C3 C4 -1.1(4)
N1A C2 C3 C4 -1.1(4)
C2 C3 C4 C5 0.2(4)
C3 C4 C5 C6 0.4(4)
C4 C5 C6 C1 -0.3(4)
C4 C5 C6 N1A -0.3(4)
C4 C5 C6 C7 178.8(2)
C2 C1 C6 C5 -0.5(3)
Ir1 C1 C6 C5 179.43(18)
C2 C1 C6 C7 -179.7(2)
Ir1 C1 C6 C7 0.2(3)
C2 N1A C6 C5 -0.5(3)
Ir1 N1A C6 C5 179.43(18)
C2 N1A C6 C7 -179.7(2)
Ir1 N1A C6 C7 0.2(3)
C11 C1A C7 C8 -1.6(3)
Ir1 C1A C7 C8 176.93(17)
C11 C1A C7 C6 177.9(2)
Ir1 C1A C7 C6 -3.6(2)
C11 N1 C7 C8 -1.6(3)
Ir1 N1 C7 C8 176.93(17)
C11 N1 C7 C6 177.9(2)
Ir1 N1 C7 C6 -3.6(2)
C5 C6 C7 C1A -177.0(2)
N1A C6 C7 C1A 2.2(3)
C5 C6 C7 N1 -177.0(2)
C1 C6 C7 N1 2.2(3)
C5 C6 C7 C8 2.4(4)
C1 C6 C7 C8 -178.4(2)
N1A C6 C7 C8 -178.4(2)
C1A C7 C8 C9 2.1(4)
N1 C7 C8 C9 2.1(4)
C6 C7 C8 C9 -177.3(2)
C7 C8 C9 C10 -1.2(4)
C8 C9 C10 C11 -0.2(4)
C7 C1A C11 C10 0.2(3)
Ir1 C1A C11 C10 -178.21(18)
C7 N1 C11 C10 0.2(3)
Ir1 N1 C11 C10 -178.21(18)
C9 C10 C11 C1A 0.8(4)
C9 C10 C11 N1 0.8(4)
C17 C12 C13 C14 -0.1(3)
Ir1 C12 C13 C14 -179.18(18)
C17 N12A C13 C14 -0.1(3)
Ir1 N12A C13 C14 -179.18(18)
C12 C13 C14 C15 -1.4(4)
N12A C13 C14 C15 -1.4(4)
C13 C14 C15 C16 2.0(4)
C14 C15 C16 C17 -1.1(4)
C15 C16 C17 C12 -0.5(4)
C15 C16 C17 N12A -0.5(4)
C15 C16 C17 C18 177.2(2)
C13 C12 C17 C16 1.0(3)
Ir1 C12 C17 C16 -179.75(18)
C13 C12 C17 C18 -176.82(19)
Ir1 C12 C17 C18 2.4(2)
C13 N12A C17 C16 1.0(3)
Ir1 N12A C17 C16 -179.75(18)
C13 N12A C17 C18 -176.82(19)
Ir1 N12A C17 C18 2.4(2)
C22 C2A C18 C19 1.5(3)
Ir1 C2A C18 C19 -172.00(17)
C22 C2A C18 C17 178.4(2)
Ir1 C2A C18 C17 4.9(2)
C22 N2 C18 C19 1.5(3)
Ir1 N2 C18 C19 -172.00(17)
C22 N2 C18 C17 178.4(2)
Ir1 N2 C18 C17 4.9(2)
C16 C17 C18 C2A 177.5(2)
N12A C17 C18 C2A -4.7(3)
C16 C17 C18 N2 177.5(2)
C12 C17 C18 N2 -4.7(3)
C16 C17 C18 C19 -5.8(4)
C12 C17 C18 C19 171.9(2)
N12A C17 C18 C19 171.9(2)
C2A C18 C19 C20 0.2(4)
N2 C18 C19 C20 0.2(4)
C17 C18 C19 C20 -176.3(2)
C18 C19 C20 C21 -1.6(4)
C19 C20 C21 C22 1.4(4)
C18 C2A C22 C21 -1.7(3)
Ir1 C2A C22 C21 171.25(19)
C18 N2 C22 C21 -1.7(3)
Ir1 N2 C22 C21 171.25(19)
C20 C21 C22 C2A 0.3(4)
C20 C21 C22 N2 0.3(4)
Ir1 O1 C23 C24 -167.35(15)
Ir1 O1 C23 C28 14.9(3)
O1 C23 C24 C25 177.4(2)
C28 C23 C24 C25 -4.6(3)
C23 C24 C25 C26 1.5(4)
C24 C25 C26 C27 2.8(4)
C25 C26 C27 C28 -3.7(4)
C26 C27 C28 C23 0.5(4)
C26 C27 C28 C29 175.6(3)
O1 C23 C28 C27 -178.6(2)
C24 C23 C28 C27 3.6(3)
O1 C23 C28 C29 6.7(4)
C24 C23 C28 C29 -171.1(2)
C30 N3 C29 C28 170.2(2)
Ir1 N3 C29 C28 2.8(3)
C27 C28 C29 N3 168.6(2)
C23 C28 C29 N3 -16.6(4)
C29 N3 C30 C31 -66.6(3)
Ir1 N3 C30 C31 101.6(2)
C29 N3 C30 C35 117.9(2)
Ir1 N3 C30 C35 -73.9(2)
C35 C30 C31 C32 1.5(4)
N3 C30 C31 C32 -174.0(2)
C30 C31 C32 C33 -0.7(4)
C31 C32 C33 C34 -0.8(4)
C32 C33 C34 C35 1.5(4)
C33 C34 C35 C30 -0.6(4)
C31 C30 C35 C34 -0.9(4)
N3 C30 C35 C34 174.6(2)

_cod_database_fobs_code 2241695
