#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:07:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179232 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315282.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_4315282
loop_
_publ_author_name
'Weili Jiang'
'Yuan Gao'
'Yun Sun'
'Fei Ding'
'Yan Xu'
'Zuqiang Bian'
'Fuyou Li'
'Jiang Bian'
'Chunhui Huang'
_publ_section_title
;
 Zwitterionic Iridium Complexes: Synthesis, Luminescent Properties, and
 Their Application in Cell Imaging
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3252
_journal_page_last               3260
_journal_paper_doi               10.1021/ic9021239
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C32 H29 Ir N6 O6'
_chemical_formula_sum            'C32 H29 Ir N6 O6'
_chemical_formula_weight         785.81
_chemical_name_systematic
; 
 ? 
;
_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                 91.918(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7068(13)
_cell_length_b                   35.482(5)
_cell_length_c                   9.8564(15)
_cell_measurement_reflns_used    7280
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.1
_cell_volume                     3043.3(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear(Rigaku/MSC Inc., 2005)'
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23082
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.442
_exptl_absorpt_correction_T_max  0.5367
_exptl_absorpt_correction_T_min  0.3135
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.733
_refine_diff_density_min         -3.013
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         7170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0443P)²+0.8868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                5977
_reflns_number_total             7170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9021239_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4315282
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 0.006803(19) 0.155691(4) 0.094605(18) 0.01299(7) Uani 1 1 d . . .
O1 O 0.3851(4) -0.00457(11) 0.3577(4) 0.0370(10) Uani 1 1 d . . .
H1 H 0.4036 -0.0269 0.3811 0.056 Uiso 1 1 calc R . .
O2 O 0.1533(4) -0.01693(12) 0.4307(4) 0.0431(12) Uani 1 1 d . . .
O3 O -0.4809(4) 0.06950(11) 0.5625(4) 0.0313(9) Uani 1 1 d . . .
O4 O -0.6498(4) 0.10974(10) 0.4716(4) 0.0248(8) Uani 1 1 d . . .
N1 N 0.0890(4) 0.10375(10) 0.1736(4) 0.0150(8) Uani 1 1 d . . .
N2 N -0.1788(4) 0.13568(11) 0.2106(4) 0.0149(8) Uani 1 1 d . . .
N3 N 0.0928(4) 0.18605(11) 0.2533(4) 0.0154(8) Uani 1 1 d . . .
N4 N 0.0775(4) 0.22406(11) 0.2390(4) 0.0161(8) Uani 1 1 d . . .
N5 N -0.0614(5) 0.13178(12) -0.0837(4) 0.0208(9) Uani 1 1 d . . .
N6 N 0.0446(5) 0.13412(13) -0.1827(4) 0.0270(10) Uani 1 1 d . . .
C1 C -0.0027(5) 0.08555(13) 0.2612(4) 0.0152(9) Uani 1 1 d . . .
C2 C 0.0445(5) 0.05270(13) 0.3260(5) 0.0197(10) Uani 1 1 d . . .
H2 H -0.0210 0.0405 0.3874 0.024 Uiso 1 1 calc R . .
C3 C 0.1884(5) 0.03772(14) 0.3007(5) 0.0193(10) Uani 1 1 d . . .
C4 C 0.2804(5) 0.05603(14) 0.2091(5) 0.0196(10) Uani 1 1 d . . .
H4 H 0.3785 0.0462 0.1887 0.024 Uiso 1 1 calc R . .
C5 C 0.2263(5) 0.08898(13) 0.1478(5) 0.0188(10) Uani 1 1 d . . .
H5 H 0.2894 0.1015 0.0852 0.023 Uiso 1 1 calc R . .
C6 C 0.2388(6) 0.00242(14) 0.3695(5) 0.0240(11) Uani 1 1 d . . .
C7 C -0.1528(5) 0.10386(13) 0.2820(4) 0.0156(9) Uani 1 1 d . . .
C8 C -0.2614(5) 0.08965(13) 0.3690(5) 0.0163(10) Uani 1 1 d . . .
H8 H -0.2398 0.0676 0.4208 0.020 Uiso 1 1 calc R . .
C9 C -0.4006(5) 0.10779(13) 0.3797(5) 0.0168(9) Uani 1 1 d . . .
C10 C -0.4279(5) 0.13988(14) 0.3028(5) 0.0200(10) Uani 1 1 d . . .
H10 H -0.5238 0.1526 0.3060 0.024 Uiso 1 1 calc R . .
C11 C -0.3145(5) 0.15303(13) 0.2219(5) 0.0197(11) Uani 1 1 d . . .
H11 H -0.3331 0.1755 0.1715 0.024 Uiso 1 1 calc R . .
C12 C -0.5214(5) 0.09437(14) 0.4791(5) 0.0197(10) Uani 1 1 d . . .
C13 C 0.1878(5) 0.18086(16) 0.3586(5) 0.0220(11) Uani 1 1 d . . .
H13 H 0.2188 0.1570 0.3932 0.026 Uiso 1 1 calc R . .
C14 C 0.2360(5) 0.21507(15) 0.4116(5) 0.0242(11) Uani 1 1 d . . .
H14 H 0.3051 0.2190 0.4868 0.029 Uiso 1 1 calc R . .
C15 C 0.1636(5) 0.24215(15) 0.3335(5) 0.0228(11) Uani 1 1 d . . .
H15 H 0.1728 0.2687 0.3443 0.027 Uiso 1 1 calc R . .
C16 C -0.0235(5) 0.23636(14) 0.1300(4) 0.0157(9) Uani 1 1 d . . .
C17 C -0.0758(5) 0.20767(13) 0.0435(5) 0.0153(9) Uani 1 1 d . . .
C18 C -0.1751(5) 0.21875(14) -0.0614(5) 0.0196(10) Uani 1 1 d . . .
H18 H -0.2140 0.2003 -0.1235 0.024 Uiso 1 1 calc R . .
C19 C -0.2192(5) 0.25594(14) -0.0784(5) 0.0226(11) Uani 1 1 d . . .
H19 H -0.2877 0.2626 -0.1515 0.027 Uiso 1 1 calc R . .
C20 C -0.1652(5) 0.28313(15) 0.0090(5) 0.0251(11) Uani 1 1 d . . .
H20 H -0.1971 0.3085 -0.0034 0.030 Uiso 1 1 calc R . .
C21 C -0.0643(5) 0.27400(14) 0.1157(5) 0.0200(10) Uani 1 1 d . . .
H21 H -0.0247 0.2927 0.1764 0.024 Uiso 1 1 calc R . .
C22 C -0.1856(6) 0.11515(15) -0.1386(6) 0.0319(13) Uani 1 1 d . . .
H22 H -0.2775 0.1099 -0.0929 0.038 Uiso 1 1 calc R . .
C23 C -0.1586(8) 0.10646(18) -0.2762(6) 0.0470(17) Uani 1 1 d . . .
H23 H -0.2286 0.0949 -0.3393 0.056 Uiso 1 1 calc R . .
C24 C -0.0120(7) 0.11801(17) -0.3004(6) 0.0431(16) Uani 1 1 d . . .
H24 H 0.0403 0.1154 -0.3829 0.052 Uiso 1 1 calc R . .
C25 C 0.1841(6) 0.15323(13) -0.1484(6) 0.0233(12) Uani 1 1 d . . .
C26 C 0.1902(5) 0.16706(13) -0.0174(5) 0.0160(9) Uani 1 1 d . . .
C27 C 0.3256(5) 0.18711(14) 0.0198(5) 0.0224(11) Uani 1 1 d . . .
H27 H 0.3372 0.1974 0.1085 0.027 Uiso 1 1 calc R . .
C28 C 0.4410(5) 0.19182(17) -0.0713(6) 0.0323(14) Uani 1 1 d . . .
H28 H 0.5300 0.2058 -0.0449 0.039 Uiso 1 1 calc R . .
C29 C 0.4299(6) 0.17664(18) -0.1997(6) 0.0376(15) Uani 1 1 d . . .
H29 H 0.5120 0.1798 -0.2597 0.045 Uiso 1 1 calc R . .
C30 C 0.2987(7) 0.15656(14) -0.2425(6) 0.0336(14) Uani 1 1 d . . .
H30 H 0.2886 0.1458 -0.3307 0.040 Uiso 1 1 calc R . .
O5 O 0.5484(6) 0.06825(16) 0.0011(6) 0.0725(18) Uani 1 1 d . . .
H5A H 0.4843 0.0661 -0.0641 0.109 Uiso 1 1 calc R . .
C31 C 0.6516(11) 0.0380(3) -0.0006(10) 0.097(3) Uani 1 1 d . . .
H31A H 0.7186 0.0388 0.0813 0.146 Uiso 1 1 calc R . .
H31B H 0.7142 0.0398 -0.0811 0.146 Uiso 1 1 calc R . .
H31C H 0.5943 0.0142 -0.0030 0.146 Uiso 1 1 calc R . .
O6 O 0.3371(6) 0.06218(17) 0.7844(5) 0.0717(16) Uani 1 1 d . . .
H6 H 0.3879 0.0695 0.7184 0.108 Uiso 1 1 calc R . .
C32 C 0.2218(9) 0.0357(3) 0.7376(11) 0.109(4) Uani 1 1 d . . .
H32A H 0.1639 0.0268 0.8149 0.164 Uiso 1 1 calc R . .
H32B H 0.2715 0.0142 0.6943 0.164 Uiso 1 1 calc R . .
H32C H 0.1516 0.0480 0.6717 0.164 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'
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'
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
C26 Ir1 N3 92.13(17) . . ?
C26 Ir1 N5 79.80(18) . . ?
N3 Ir1 N5 170.34(15) . . ?
C26 Ir1 C17 87.87(17) . . ?
N3 Ir1 C17 80.05(17) . . ?
N5 Ir1 C17 94.24(18) . . ?
C26 Ir1 N1 96.41(16) . . ?
N3 Ir1 N1 93.87(14) . . ?
N5 Ir1 N1 92.32(15) . . ?
C17 Ir1 N1 172.72(16) . . ?
C26 Ir1 N2 172.10(16) . . ?
N3 Ir1 N2 91.74(14) . . ?
N5 Ir1 N2 96.92(15) . . ?
C17 Ir1 N2 99.58(15) . . ?
N1 Ir1 N2 76.46(14) . . ?
C6 O1 H1 109.5 . . ?
C5 N1 C1 118.8(4) . . ?
C5 N1 Ir1 124.4(3) . . ?
C1 N1 Ir1 116.7(3) . . ?
C11 N2 C7 118.4(4) . . ?
C11 N2 Ir1 125.3(3) . . ?
C7 N2 Ir1 116.3(3) . . ?
C13 N3 N4 106.0(4) . . ?
C13 N3 Ir1 137.8(4) . . ?
N4 N3 Ir1 114.5(3) . . ?
C15 N4 N3 110.6(4) . . ?
C15 N4 C16 133.7(4) . . ?
N3 N4 C16 115.7(4) . . ?
C22 N5 N6 107.2(4) . . ?
C22 N5 Ir1 138.6(4) . . ?
N6 N5 Ir1 114.1(3) . . ?
N5 N6 C24 110.3(4) . . ?
N5 N6 C25 116.8(4) . . ?
C24 N6 C25 132.9(5) . . ?
N1 C1 C2 121.5(4) . . ?
N1 C1 C7 114.8(4) . . ?
C2 C1 C7 123.7(4) . . ?
C1 C2 C3 119.6(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 C6 121.6(4) . . ?
C2 C3 C6 119.7(4) . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.6(4) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
O2 C6 O1 124.3(5) . . ?
O2 C6 C3 122.6(4) . . ?
O1 C6 C3 113.2(4) . . ?
N2 C7 C8 121.3(4) . . ?
N2 C7 C1 115.4(4) . . ?
C8 C7 C1 123.2(4) . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 118.5(4) . . ?
C8 C9 C12 121.7(4) . . ?
C10 C9 C12 119.7(4) . . ?
C11 C10 C9 119.0(4) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
N2 C11 C10 123.1(4) . . ?
N2 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
O4 C12 O3 125.6(4) . . ?
O4 C12 C9 117.4(4) . . ?
O3 C12 C9 117.0(4) . . ?
N3 C13 C14 110.4(5) . . ?
N3 C13 H13 124.8 . . ?
C14 C13 H13 124.8 . . ?
C15 C14 C13 106.0(4) . . ?
C15 C14 H14 127.0 . . ?
C13 C14 H14 127.0 . . ?
N4 C15 C14 106.9(5) . . ?
N4 C15 H15 126.5 . . ?
C14 C15 H15 126.5 . . ?
C21 C16 C17 124.3(4) . . ?
C21 C16 N4 121.1(4) . . ?
C17 C16 N4 114.5(4) . . ?
C18 C17 C16 115.6(4) . . ?
C18 C17 Ir1 130.5(4) . . ?
C16 C17 Ir1 113.9(3) . . ?
C19 C18 C17 121.7(5) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.6(5) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 117.1(5) . . ?
C20 C21 H21 121.5 . . ?
C16 C21 H21 121.5 . . ?
N5 C22 C23 109.1(5) . . ?
N5 C22 H22 125.5 . . ?
C23 C22 H22 125.5 . . ?
C24 C23 C22 106.7(5) . . ?
C24 C23 H23 126.7 . . ?
C22 C23 H23 126.7 . . ?
C23 C24 N6 106.8(5) . . ?
C23 C24 H24 126.6 . . ?
N6 C24 H24 126.6 . . ?
C26 C25 C30 126.0(5) . . ?
C26 C25 N6 113.4(4) . . ?
C30 C25 N6 120.6(5) . . ?
C25 C26 C27 115.3(4) . . ?
C25 C26 Ir1 115.8(4) . . ?
C27 C26 Ir1 128.9(4) . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 121.4(5) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 120.5(5) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 116.0(6) . . ?
C25 C30 H30 122.0 . . ?
C29 C30 H30 122.0 . . ?
C31 O5 H5A 109.5 . . ?
O5 C31 H31A 109.5 . . ?
O5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 O6 H6 109.5 . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 C26 2.012(4) . ?
Ir1 N3 2.022(4) . ?
Ir1 N5 2.023(4) . ?
Ir1 C17 2.037(5) . ?
Ir1 N1 2.116(4) . ?
Ir1 N2 2.133(3) . ?
O1 C6 1.307(5) . ?
O1 H1 0.8400 . ?
O2 C6 1.191(6) . ?
O3 C12 1.249(6) . ?
O4 C12 1.243(5) . ?
N1 C5 1.337(5) . ?
N1 C1 1.359(5) . ?
N2 C11 1.340(5) . ?
N2 C7 1.346(6) . ?
N3 C13 1.319(5) . ?
N3 N4 1.362(5) . ?
N4 C15 1.340(6) . ?
N4 C16 1.433(5) . ?
N5 C22 1.330(6) . ?
N5 N6 1.368(5) . ?
N6 C24 1.370(7) . ?
N6 C25 1.422(6) . ?
C1 C2 1.385(6) . ?
C1 C7 1.480(6) . ?
C2 C3 1.392(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(6) . ?
C3 C6 1.483(6) . ?
C4 C5 1.391(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.392(6) . ?
C8 C9 1.379(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(6) . ?
C9 C12 1.537(6) . ?
C10 C11 1.371(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C13 C14 1.381(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.388(6) . ?
C16 C17 1.394(6) . ?
C17 C18 1.383(6) . ?
C18 C19 1.383(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.418(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.381(7) . ?
C25 C30 1.390(7) . ?
C26 C27 1.414(6) . ?
C27 C28 1.381(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.400(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
O5 C31 1.400(10) . ?
O5 H5A 0.8400 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O6 C32 1.440(8) . ?
O6 H6 0.8400 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
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
C26 Ir1 N1 C5 2.1(4) . . . . ?
N3 Ir1 N1 C5 -90.5(4) . . . . ?
N5 Ir1 N1 C5 82.1(4) . . . . ?
C17 Ir1 N1 C5 -123.6(11) . . . . ?
N2 Ir1 N1 C5 178.6(4) . . . . ?
C26 Ir1 N1 C1 178.8(3) . . . . ?
N3 Ir1 N1 C1 86.2(3) . . . . ?
N5 Ir1 N1 C1 -101.2(3) . . . . ?
C17 Ir1 N1 C1 53.1(13) . . . . ?
N2 Ir1 N1 C1 -4.6(3) . . . . ?
C26 Ir1 N2 C11 -152.2(11) . . . . ?
N3 Ir1 N2 C11 88.5(4) . . . . ?
N5 Ir1 N2 C11 -87.2(4) . . . . ?
C17 Ir1 N2 C11 8.3(4) . . . . ?
N1 Ir1 N2 C11 -178.0(4) . . . . ?
C26 Ir1 N2 C7 30.8(13) . . . . ?
N3 Ir1 N2 C7 -88.6(3) . . . . ?
N5 Ir1 N2 C7 95.7(3) . . . . ?
C17 Ir1 N2 C7 -168.8(3) . . . . ?
N1 Ir1 N2 C7 5.0(3) . . . . ?
C26 Ir1 N3 C13 -85.2(5) . . . . ?
N5 Ir1 N3 C13 -118.3(9) . . . . ?
C17 Ir1 N3 C13 -172.7(5) . . . . ?
N1 Ir1 N3 C13 11.4(5) . . . . ?
N2 Ir1 N3 C13 87.9(5) . . . . ?
C26 Ir1 N3 N4 77.7(3) . . . . ?
N5 Ir1 N3 N4 44.5(10) . . . . ?
C17 Ir1 N3 N4 -9.8(3) . . . . ?
N1 Ir1 N3 N4 174.2(3) . . . . ?
N2 Ir1 N3 N4 -109.2(3) . . . . ?
C13 N3 N4 C15 0.7(5) . . . . ?
Ir1 N3 N4 C15 -167.4(3) . . . . ?
C13 N3 N4 C16 -179.3(4) . . . . ?
Ir1 N3 N4 C16 12.6(4) . . . . ?
C26 Ir1 N5 C22 -174.5(6) . . . . ?
N3 Ir1 N5 C22 -140.8(8) . . . . ?
C17 Ir1 N5 C22 -87.4(6) . . . . ?
N1 Ir1 N5 C22 89.4(6) . . . . ?
N2 Ir1 N5 C22 12.8(6) . . . . ?
C26 Ir1 N5 N6 1.6(3) . . . . ?
N3 Ir1 N5 N6 35.4(11) . . . . ?
C17 Ir1 N5 N6 88.7(3) . . . . ?
N1 Ir1 N5 N6 -94.5(3) . . . . ?
N2 Ir1 N5 N6 -171.1(3) . . . . ?
C22 N5 N6 C24 -1.4(6) . . . . ?
Ir1 N5 N6 C24 -178.7(4) . . . . ?
C22 N5 N6 C25 176.2(4) . . . . ?
Ir1 N5 N6 C25 -1.1(5) . . . . ?
C5 N1 C1 C2 1.4(7) . . . . ?
Ir1 N1 C1 C2 -175.5(3) . . . . ?
C5 N1 C1 C7 -179.4(4) . . . . ?
Ir1 N1 C1 C7 3.7(5) . . . . ?
N1 C1 C2 C3 -0.4(7) . . . . ?
C7 C1 C2 C3 -179.5(4) . . . . ?
C1 C2 C3 C4 -0.8(7) . . . . ?
C1 C2 C3 C6 -179.7(5) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C6 C3 C4 C5 179.8(5) . . . . ?
C1 N1 C5 C4 -1.2(7) . . . . ?
Ir1 N1 C5 C4 175.5(4) . . . . ?
C3 C4 C5 N1 0.0(8) . . . . ?
C4 C3 C6 O2 -167.5(5) . . . . ?
C2 C3 C6 O2 11.2(8) . . . . ?
C4 C3 C6 O1 13.6(7) . . . . ?
C2 C3 C6 O1 -167.6(5) . . . . ?
C11 N2 C7 C8 -1.9(7) . . . . ?
Ir1 N2 C7 C8 175.3(3) . . . . ?
C11 N2 C7 C1 178.1(4) . . . . ?
Ir1 N2 C7 C1 -4.7(5) . . . . ?
N1 C1 C7 N2 0.7(6) . . . . ?
C2 C1 C7 N2 179.9(4) . . . . ?
N1 C1 C7 C8 -179.3(4) . . . . ?
C2 C1 C7 C8 -0.1(7) . . . . ?
N2 C7 C8 C9 2.0(7) . . . . ?
C1 C7 C8 C9 -178.0(4) . . . . ?
C7 C8 C9 C10 -0.1(7) . . . . ?
C7 C8 C9 C12 -177.1(4) . . . . ?
C8 C9 C10 C11 -1.8(7) . . . . ?
C12 C9 C10 C11 175.3(4) . . . . ?
C7 N2 C11 C10 0.0(7) . . . . ?
Ir1 N2 C11 C10 -177.0(4) . . . . ?
C9 C10 C11 N2 1.9(8) . . . . ?
C8 C9 C12 O4 -172.4(5) . . . . ?
C10 C9 C12 O4 10.7(7) . . . . ?
C8 C9 C12 O3 9.2(7) . . . . ?
C10 C9 C12 O3 -167.8(5) . . . . ?
N4 N3 C13 C14 -0.8(5) . . . . ?
Ir1 N3 C13 C14 163.0(4) . . . . ?
N3 C13 C14 C15 0.6(5) . . . . ?
N3 N4 C15 C14 -0.4(5) . . . . ?
C16 N4 C15 C14 179.7(4) . . . . ?
C13 C14 C15 N4 -0.2(5) . . . . ?
C15 N4 C16 C21 -8.5(7) . . . . ?
N3 N4 C16 C21 171.5(4) . . . . ?
C15 N4 C16 C17 171.9(5) . . . . ?
N3 N4 C16 C17 -8.0(5) . . . . ?
C21 C16 C17 C18 -0.3(6) . . . . ?
N4 C16 C17 C18 179.2(4) . . . . ?
C21 C16 C17 Ir1 -179.9(3) . . . . ?
N4 C16 C17 Ir1 -0.4(5) . . . . ?
C26 Ir1 C17 C18 93.4(4) . . . . ?
N3 Ir1 C17 C18 -174.1(4) . . . . ?
N5 Ir1 C17 C18 13.8(4) . . . . ?
N1 Ir1 C17 C18 -140.5(11) . . . . ?
N2 Ir1 C17 C18 -84.0(4) . . . . ?
C26 Ir1 C17 C16 -87.2(3) . . . . ?
N3 Ir1 C17 C16 5.4(3) . . . . ?
N5 Ir1 C17 C16 -166.8(3) . . . . ?
N1 Ir1 C17 C16 39.0(13) . . . . ?
N2 Ir1 C17 C16 95.5(3) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
Ir1 C17 C18 C19 179.3(3) . . . . ?
C17 C18 C19 C20 0.1(7) . . . . ?
C18 C19 C20 C21 0.5(7) . . . . ?
C19 C20 C21 C16 -0.9(7) . . . . ?
C17 C16 C21 C20 0.9(7) . . . . ?
N4 C16 C21 C20 -178.6(4) . . . . ?
N6 N5 C22 C23 0.2(6) . . . . ?
Ir1 N5 C22 C23 176.5(4) . . . . ?
N5 C22 C23 C24 1.1(7) . . . . ?
C22 C23 C24 N6 -1.9(7) . . . . ?
N5 N6 C24 C23 2.1(7) . . . . ?
C25 N6 C24 C23 -175.1(6) . . . . ?
N5 N6 C25 C26 -0.5(6) . . . . ?
C24 N6 C25 C26 176.4(6) . . . . ?
N5 N6 C25 C30 179.3(4) . . . . ?
C24 N6 C25 C30 -3.7(9) . . . . ?
C30 C25 C26 C27 1.7(7) . . . . ?
N6 C25 C26 C27 -178.5(4) . . . . ?
C30 C25 C26 Ir1 -177.9(4) . . . . ?
N6 C25 C26 Ir1 1.9(5) . . . . ?
N3 Ir1 C26 C25 -176.6(4) . . . . ?
N5 Ir1 C26 C25 -2.0(4) . . . . ?
C17 Ir1 C26 C25 -96.7(4) . . . . ?
N1 Ir1 C26 C25 89.2(4) . . . . ?
N2 Ir1 C26 C25 64.0(13) . . . . ?
N3 Ir1 C26 C27 3.9(4) . . . . ?
N5 Ir1 C26 C27 178.5(5) . . . . ?
C17 Ir1 C26 C27 83.8(4) . . . . ?
N1 Ir1 C26 C27 -90.3(4) . . . . ?
N2 Ir1 C26 C27 -115.5(12) . . . . ?
C25 C26 C27 C28 -0.2(7) . . . . ?
Ir1 C26 C27 C28 179.4(4) . . . . ?
C26 C27 C28 C29 -1.3(8) . . . . ?
C27 C28 C29 C30 1.4(9) . . . . ?
C26 C25 C30 C29 -1.6(8) . . . . ?
N6 C25 C30 C29 178.6(5) . . . . ?
C28 C29 C30 C25 0.0(8) . . . . ?
