#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:07:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179232 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315283.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_4315283
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_sum            'C35 H27 Ir N4 O5'
_chemical_formula_weight         775.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2108(18)
_cell_length_b                   14.495(3)
_cell_length_c                   21.887(4)
_cell_measurement_reflns_used    9699
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.112
_cell_measurement_theta_min      1.405
_cell_volume                     2919.3(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23180
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.626
_exptl_absorpt_correction_T_max  0.8366
_exptl_absorpt_correction_T_min  0.7085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.991
_refine_diff_density_min         -2.864
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0.0091(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0515P)²+14.1030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                5583
_reflns_number_total             6420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9021239_si_003.cif
_cod_data_source_block           m091206i
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315283
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.92647(4) 0.13906(2) 0.198928(17) 0.04036(19) Uani 1 1 d . . .
O1 O 0.6259(7) 0.5373(5) 0.0573(4) 0.0548(19) Uani 1 1 d . . .
H1 H 0.6220 0.5938 0.0490 0.082 Uiso 1 1 calc R . .
O2 O 0.8434(8) 0.5451(6) 0.0187(4) 0.077(3) Uani 1 1 d . . .
O3 O 1.4553(7) 0.3236(6) 0.0068(4) 0.061(2) Uani 1 1 d . . .
O4 O 1.5598(8) 0.1894(6) 0.0316(4) 0.064(2) Uani 1 1 d . . .
N1 N 0.8590(7) 0.2586(5) 0.1501(3) 0.0365(16) Uani 1 1 d . . .
N2 N 1.1132(7) 0.1778(5) 0.1506(4) 0.0377(16) Uani 1 1 d . . .
N3 N 0.8893(9) 0.0461(6) 0.1311(4) 0.051(2) Uani 1 1 d . . .
C23 C 1.0149(9) 0.0276(6) 0.2414(4) 0.040(2) Uani 1 1 d . . .
C34 C 0.7436(9) 0.1069(6) 0.2418(5) 0.041(2) Uani 1 1 d . . .
N4 N 0.9557(9) 0.2225(6) 0.2745(4) 0.049(2) Uani 1 1 d . . .
C1 C 0.7299(10) 0.3025(7) 0.1548(5) 0.045(2) Uani 1 1 d . . .
H1A H 0.6615 0.2769 0.1813 0.054 Uiso 1 1 calc R . .
C2 C 0.6927(10) 0.3809(7) 0.1239(5) 0.047(2) Uani 1 1 d . . .
H2 H 0.5993 0.4074 0.1280 0.056 Uiso 1 1 calc R . .
C3 C 0.7915(10) 0.4220(7) 0.0865(5) 0.047(2) Uani 1 1 d . . .
C4 C 0.9275(9) 0.3800(6) 0.0813(4) 0.040(2) Uani 1 1 d . . .
H4 H 0.9982 0.4069 0.0564 0.048 Uiso 1 1 calc R . .
C5 C 0.9583(9) 0.2980(6) 0.1130(4) 0.0367(18) Uani 1 1 d . . .
C6 C 1.0982(9) 0.2501(6) 0.1107(4) 0.0366(19) Uani 1 1 d . . .
C7 C 1.2077(9) 0.2750(6) 0.0734(4) 0.0379(19) Uani 1 1 d . . .
H7 H 1.1953 0.3266 0.0469 0.046 Uiso 1 1 calc R . .
C8 C 1.3384(9) 0.2244(6) 0.0743(4) 0.0377(19) Uani 1 1 d . . .
C9 C 1.3516(10) 0.1505(7) 0.1147(5) 0.047(2) Uani 1 1 d . . .
H9 H 1.4386 0.1152 0.1167 0.056 Uiso 1 1 calc R . .
C10 C 1.2395(9) 0.1280(7) 0.1519(5) 0.045(2) Uani 1 1 d . . .
H10 H 1.2504 0.0770 0.1790 0.054 Uiso 1 1 calc R . .
C11 C 0.7579(10) 0.5071(7) 0.0504(5) 0.051(3) Uani 1 1 d . . .
C12 C 1.4604(10) 0.2480(7) 0.0342(5) 0.050(2) Uani 1 1 d . . .
C13 C 0.8244(12) 0.0630(8) 0.0765(6) 0.063(3) Uani 1 1 d . . .
H13 H 0.7863 0.1232 0.0694 0.076 Uiso 1 1 calc R . .
C14 C 0.8088(15) 0.0005(10) 0.0302(7) 0.079(4) Uani 1 1 d . . .
H14 H 0.7521 0.0129 -0.0062 0.095 Uiso 1 1 calc R . .
C15 C 0.8841(17) -0.0859(11) 0.0402(7) 0.089(4) Uani 1 1 d . . .
H15 H 0.8869 -0.1299 0.0081 0.107 Uiso 1 1 calc R . .
C16 C 0.9526(18) -0.1050(10) 0.0969(8) 0.088(4) Uani 1 1 d . . .
H16 H 0.9995 -0.1628 0.1033 0.106 Uiso 1 1 calc R . .
C17 C 0.9537(12) -0.0404(8) 0.1447(6) 0.060(3) Uani 1 1 d . . .
C18 C 1.0138(11) -0.0527(8) 0.2054(5) 0.054(3) Uani 1 1 d . . .
C19 C 1.0698(12) -0.1367(8) 0.2288(6) 0.062(3) Uani 1 1 d . . .
H19 H 1.0646 -0.1918 0.2053 0.075 Uiso 1 1 calc R . .
C20 C 1.1325(12) -0.1359(8) 0.2873(6) 0.061(3) Uani 1 1 d . . .
H20 H 1.1706 -0.1920 0.3038 0.074 Uiso 1 1 calc R . .
C21 C 1.1422(10) -0.0577(8) 0.3228(5) 0.054(3) Uani 1 1 d . . .
H21 H 1.1888 -0.0585 0.3623 0.064 Uiso 1 1 calc R . .
C22 C 1.0804(9) 0.0230(8) 0.2982(5) 0.050(2) Uani 1 1 d . . .
H22 H 1.0845 0.0774 0.3224 0.060 Uiso 1 1 calc R . .
C33 C 0.6349(11) 0.0447(7) 0.2220(6) 0.055(3) Uani 1 1 d . . .
H33 H 0.6411 0.0126 0.1844 0.067 Uiso 1 1 calc R . .
C32 C 0.5144(11) 0.0310(7) 0.2601(6) 0.063(3) Uani 1 1 d . . .
H32 H 0.4368 -0.0090 0.2478 0.076 Uiso 1 1 calc R . .
C31 C 0.5133(15) 0.0757(8) 0.3134(5) 0.063(3) Uani 1 1 d . . .
H31 H 0.4364 0.0611 0.3392 0.075 Uiso 1 1 calc R . .
C30 C 0.6060(13) 0.1367(9) 0.3337(6) 0.068(4) Uani 1 1 d . . .
H30 H 0.5928 0.1695 0.3706 0.081 Uiso 1 1 calc R . .
C29 C 0.7271(10) 0.1519(7) 0.2982(5) 0.048(2) Uani 1 1 d . . .
C28 C 0.8450(11) 0.2172(8) 0.3161(5) 0.054(3) Uani 1 1 d . . .
C27 C 0.8591(14) 0.2690(9) 0.3699(6) 0.073(3) Uani 1 1 d . . .
H27 H 0.7866 0.2650 0.3994 0.088 Uiso 1 1 calc R . .
C26 C 0.9821(16) 0.3281(11) 0.3809(6) 0.083(4) Uani 1 1 d . . .
H26 H 0.9909 0.3652 0.4167 0.099 Uiso 1 1 calc R . .
C25 C 1.0825(13) 0.3296(9) 0.3401(6) 0.068(3) Uani 1 1 d . . .
H25 H 1.1666 0.3668 0.3469 0.081 Uiso 1 1 calc R . .
C24 C 1.0664(12) 0.2768(8) 0.2869(5) 0.060(3) Uani 1 1 d . . .
H24 H 1.1402 0.2805 0.2580 0.072 Uiso 1 1 calc R . .
O5 O 0.1976(10) 0.7641(7) 0.0302(5) 0.094(3) Uani 1 1 d . . .
H5A H 0.2778 0.7855 0.0235 0.142 Uiso 1 1 d R . .
C35 C 0.2169(18) 0.6736(11) 0.0660(7) 0.104(6) Uani 1 1 d . . .
H35A H 0.3000 0.6395 0.0509 0.156 Uiso 1 1 calc R . .
H35B H 0.1288 0.6361 0.0604 0.156 Uiso 1 1 calc R . .
H35C H 0.2344 0.6874 0.1096 0.156 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
C23 Ir1 C34 85.9(3) . . ?
C23 Ir1 N3 81.8(4) . . ?
C34 Ir1 N3 94.0(4) . . ?
C23 Ir1 N4 93.7(4) . . ?
C34 Ir1 N4 81.0(4) . . ?
N3 Ir1 N4 173.6(3) . . ?
C23 Ir1 N1 173.0(3) . . ?
C34 Ir1 N1 101.0(3) . . ?
N3 Ir1 N1 97.9(3) . . ?
N4 Ir1 N1 87.1(3) . . ?
C23 Ir1 N2 96.9(3) . . ?
C34 Ir1 N2 177.0(3) . . ?
N3 Ir1 N2 85.7(3) . . ?
N4 Ir1 N2 99.4(3) . . ?
N1 Ir1 N2 76.1(3) . . ?
C11 O1 H1 109.5 . . ?
C1 N1 C5 117.3(8) . . ?
C1 N1 Ir1 125.8(6) . . ?
C5 N1 Ir1 116.8(5) . . ?
C6 N2 C10 118.7(7) . . ?
C6 N2 Ir1 117.2(5) . . ?
C10 N2 Ir1 123.6(6) . . ?
C13 N3 C17 121.3(10) . . ?
C13 N3 Ir1 126.1(8) . . ?
C17 N3 Ir1 112.3(8) . . ?
C22 C23 C18 117.7(9) . . ?
C22 C23 Ir1 127.9(8) . . ?
C18 C23 Ir1 114.3(7) . . ?
C33 C34 C29 117.7(9) . . ?
C33 C34 Ir1 127.1(8) . . ?
C29 C34 Ir1 115.1(7) . . ?
C24 N4 C28 118.8(9) . . ?
C24 N4 Ir1 126.5(8) . . ?
C28 N4 Ir1 114.7(6) . . ?
N1 C1 C2 123.9(8) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C1 C2 C3 119.8(8) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 118.2(9) . . ?
C2 C3 C11 122.9(8) . . ?
C4 C3 C11 118.8(8) . . ?
C5 C4 C3 119.4(8) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 121.4(7) . . ?
N1 C5 C6 115.6(8) . . ?
C4 C5 C6 122.9(8) . . ?
N2 C6 C7 121.7(8) . . ?
N2 C6 C5 113.9(7) . . ?
C7 C6 C5 124.4(8) . . ?
C6 C7 C8 120.2(8) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 117.4(8) . . ?
C9 C8 C12 120.1(8) . . ?
C7 C8 C12 122.4(8) . . ?
C10 C9 C8 120.7(8) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
N2 C10 C9 121.3(9) . . ?
N2 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
O2 C11 O1 123.2(9) . . ?
O2 C11 C3 123.9(9) . . ?
O1 C11 C3 112.9(8) . . ?
O3 C12 O4 125.8(9) . . ?
O3 C12 C8 118.0(8) . . ?
O4 C12 C8 116.2(9) . . ?
N3 C13 C14 124.9(12) . . ?
N3 C13 H13 117.6 . . ?
C14 C13 H13 117.6 . . ?
C13 C14 C15 115.5(13) . . ?
C13 C14 H14 122.2 . . ?
C15 C14 H14 122.2 . . ?
C16 C15 C14 120.2(13) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 121.2(14) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 N3 116.4(12) . . ?
C16 C17 C18 126.8(12) . . ?
N3 C17 C18 116.8(10) . . ?
C23 C18 C19 121.1(11) . . ?
C23 C18 C17 114.3(9) . . ?
C19 C18 C17 124.6(11) . . ?
C20 C19 C18 117.5(12) . . ?
C20 C19 H19 121.3 . . ?
C18 C19 H19 121.3 . . ?
C21 C20 C19 123.0(11) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C20 C21 C22 117.3(11) . . ?
C20 C21 H21 121.4 . . ?
C22 C21 H21 121.4 . . ?
C23 C22 C21 123.3(11) . . ?
C23 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
C34 C33 C32 118.1(11) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C31 C32 C33 118.5(11) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C30 C31 C32 127.0(13) . . ?
C30 C31 H31 116.5 . . ?
C32 C31 H31 116.5 . . ?
C31 C30 C29 116.5(13) . . ?
C31 C30 H30 121.8 . . ?
C29 C30 H30 121.8 . . ?
C30 C29 C34 122.0(10) . . ?
C30 C29 C28 123.1(11) . . ?
C34 C29 C28 114.9(8) . . ?
C27 C28 N4 118.4(10) . . ?
C27 C28 C29 127.3(10) . . ?
N4 C28 C29 114.2(9) . . ?
C28 C27 C26 120.4(12) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C25 C26 C27 118.1(13) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C26 C25 C24 120.4(12) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
N4 C24 C25 123.9(11) . . ?
N4 C24 H24 118.1 . . ?
C25 C24 H24 118.1 . . ?
C35 O5 H5A 109.1 . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 C23 2.018(9) . ?
Ir1 C34 2.019(8) . ?
Ir1 N3 2.023(9) . ?
Ir1 N4 2.056(8) . ?
Ir1 N1 2.115(7) . ?
Ir1 N2 2.134(7) . ?
O1 C11 1.307(10) . ?
O1 H1 0.8400 . ?
O2 C11 1.205(11) . ?
O3 C12 1.250(12) . ?
O4 C12 1.251(11) . ?
N1 C1 1.356(11) . ?
N1 C5 1.373(11) . ?
N2 C6 1.367(11) . ?
N2 C10 1.368(11) . ?
N3 C13 1.335(14) . ?
N3 C17 1.413(14) . ?
C23 C22 1.359(13) . ?
C23 C18 1.405(14) . ?
C34 C33 1.402(13) . ?
C34 C29 1.410(14) . ?
N4 C24 1.307(13) . ?
N4 C28 1.400(12) . ?
C1 C2 1.358(13) . ?
C1 H1A 0.9500 . ?
C2 C3 1.386(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(12) . ?
C3 C11 1.488(13) . ?
C4 C5 1.399(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.467(11) . ?
C6 C7 1.374(11) . ?
C7 C8 1.409(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(12) . ?
C8 C12 1.496(12) . ?
C9 C10 1.382(13) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C13 C14 1.362(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.44(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.39(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.426(16) . ?
C18 C19 1.411(14) . ?
C19 C20 1.381(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(14) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C33 C32 1.432(15) . ?
C33 H33 0.9500 . ?
C32 C31 1.334(16) . ?
C32 H32 0.9500 . ?
C31 C30 1.295(17) . ?
C31 H31 0.9500 . ?
C30 C29 1.404(14) . ?
C30 H30 0.9500 . ?
C29 C28 1.480(14) . ?
C28 C27 1.398(16) . ?
C27 C26 1.432(18) . ?
C27 H27 0.9500 . ?
C26 C25 1.313(17) . ?
C26 H26 0.9500 . ?
C25 C24 1.397(16) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
O5 C35 1.535(18) . ?
O5 H5A 0.8200 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
C23 Ir1 N1 C1 -171(3) . . . . ?
C34 Ir1 N1 C1 6.3(8) . . . . ?
N3 Ir1 N1 C1 102.0(8) . . . . ?
N4 Ir1 N1 C1 -74.0(8) . . . . ?
N2 Ir1 N1 C1 -174.4(8) . . . . ?
C23 Ir1 N1 C5 5(3) . . . . ?
C34 Ir1 N1 C5 -177.7(7) . . . . ?
N3 Ir1 N1 C5 -82.0(7) . . . . ?
N4 Ir1 N1 C5 102.0(7) . . . . ?
N2 Ir1 N1 C5 1.6(6) . . . . ?
C23 Ir1 N2 C6 175.5(7) . . . . ?
C34 Ir1 N2 C6 10(7) . . . . ?
N3 Ir1 N2 C6 94.3(7) . . . . ?
N4 Ir1 N2 C6 -89.6(7) . . . . ?
N1 Ir1 N2 C6 -4.9(6) . . . . ?
C23 Ir1 N2 C10 3.5(8) . . . . ?
C34 Ir1 N2 C10 -162(6) . . . . ?
N3 Ir1 N2 C10 -77.7(8) . . . . ?
N4 Ir1 N2 C10 98.4(8) . . . . ?
N1 Ir1 N2 C10 -176.9(8) . . . . ?
C23 Ir1 N3 C13 -179.9(9) . . . . ?
C34 Ir1 N3 C13 94.8(9) . . . . ?
N4 Ir1 N3 C13 135(3) . . . . ?
N1 Ir1 N3 C13 -6.9(9) . . . . ?
N2 Ir1 N3 C13 -82.2(9) . . . . ?
C23 Ir1 N3 C17 -6.0(7) . . . . ?
C34 Ir1 N3 C17 -91.3(7) . . . . ?
N4 Ir1 N3 C17 -52(3) . . . . ?
N1 Ir1 N3 C17 166.9(7) . . . . ?
N2 Ir1 N3 C17 91.6(7) . . . . ?
C34 Ir1 C23 C22 -86.6(8) . . . . ?
N3 Ir1 C23 C22 178.8(8) . . . . ?
N4 Ir1 C23 C22 -5.8(8) . . . . ?
N1 Ir1 C23 C22 91(3) . . . . ?
N2 Ir1 C23 C22 94.2(8) . . . . ?
C34 Ir1 C23 C18 97.2(7) . . . . ?
N3 Ir1 C23 C18 2.5(7) . . . . ?
N4 Ir1 C23 C18 177.9(7) . . . . ?
N1 Ir1 C23 C18 -85(3) . . . . ?
N2 Ir1 C23 C18 -82.1(7) . . . . ?
C23 Ir1 C34 C33 -85.6(9) . . . . ?
N3 Ir1 C34 C33 -4.2(9) . . . . ?
N4 Ir1 C34 C33 180.0(9) . . . . ?
N1 Ir1 C34 C33 94.7(8) . . . . ?
N2 Ir1 C34 C33 80(7) . . . . ?
C23 Ir1 C34 C29 93.5(7) . . . . ?
N3 Ir1 C34 C29 174.9(7) . . . . ?
N4 Ir1 C34 C29 -0.9(7) . . . . ?
N1 Ir1 C34 C29 -86.2(7) . . . . ?
N2 Ir1 C34 C29 -101(7) . . . . ?
C23 Ir1 N4 C24 93.7(10) . . . . ?
C34 Ir1 N4 C24 179.0(10) . . . . ?
N3 Ir1 N4 C24 139(3) . . . . ?
N1 Ir1 N4 C24 -79.3(10) . . . . ?
N2 Ir1 N4 C24 -3.9(10) . . . . ?
C23 Ir1 N4 C28 -84.9(7) . . . . ?
C34 Ir1 N4 C28 0.4(7) . . . . ?
N3 Ir1 N4 C28 -40(3) . . . . ?
N1 Ir1 N4 C28 102.0(7) . . . . ?
N2 Ir1 N4 C28 177.4(7) . . . . ?
C5 N1 C1 C2 1.9(15) . . . . ?
Ir1 N1 C1 C2 177.9(8) . . . . ?
N1 C1 C2 C3 -2.2(17) . . . . ?
C1 C2 C3 C4 0.8(16) . . . . ?
C1 C2 C3 C11 179.0(10) . . . . ?
C2 C3 C4 C5 0.9(15) . . . . ?
C11 C3 C4 C5 -177.4(9) . . . . ?
C1 N1 C5 C4 -0.1(13) . . . . ?
Ir1 N1 C5 C4 -176.5(7) . . . . ?
C1 N1 C5 C6 178.1(8) . . . . ?
Ir1 N1 C5 C6 1.7(10) . . . . ?
C3 C4 C5 N1 -1.2(14) . . . . ?
C3 C4 C5 C6 -179.3(9) . . . . ?
C10 N2 C6 C7 -1.7(13) . . . . ?
Ir1 N2 C6 C7 -174.0(6) . . . . ?
C10 N2 C6 C5 179.7(8) . . . . ?
Ir1 N2 C6 C5 7.3(10) . . . . ?
N1 C5 C6 N2 -5.8(11) . . . . ?
C4 C5 C6 N2 172.3(9) . . . . ?
N1 C5 C6 C7 175.5(8) . . . . ?
C4 C5 C6 C7 -6.3(14) . . . . ?
N2 C6 C7 C8 1.6(13) . . . . ?
C5 C6 C7 C8 -179.8(8) . . . . ?
C6 C7 C8 C9 -1.0(13) . . . . ?
C6 C7 C8 C12 179.4(9) . . . . ?
C7 C8 C9 C10 0.5(14) . . . . ?
C12 C8 C9 C10 -179.9(9) . . . . ?
C6 N2 C10 C9 1.1(14) . . . . ?
Ir1 N2 C10 C9 172.9(7) . . . . ?
C8 C9 C10 N2 -0.5(16) . . . . ?
C2 C3 C11 O2 178.2(12) . . . . ?
C4 C3 C11 O2 -3.6(18) . . . . ?
C2 C3 C11 O1 -0.9(16) . . . . ?
C4 C3 C11 O1 177.4(10) . . . . ?
C9 C8 C12 O3 -167.5(10) . . . . ?
C7 C8 C12 O3 12.1(15) . . . . ?
C9 C8 C12 O4 12.0(15) . . . . ?
C7 C8 C12 O4 -168.4(10) . . . . ?
C17 N3 C13 C14 2.4(18) . . . . ?
Ir1 N3 C13 C14 175.7(10) . . . . ?
N3 C13 C14 C15 -8(2) . . . . ?
C13 C14 C15 C16 7(2) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C15 C16 C17 N3 -4(2) . . . . ?
C15 C16 C17 C18 177.0(13) . . . . ?
C13 N3 C17 C16 3.4(16) . . . . ?
Ir1 N3 C17 C16 -170.8(9) . . . . ?
C13 N3 C17 C18 -177.0(10) . . . . ?
Ir1 N3 C17 C18 8.8(12) . . . . ?
C22 C23 C18 C19 4.3(14) . . . . ?
Ir1 C23 C18 C19 -179.1(8) . . . . ?
C22 C23 C18 C17 -175.2(9) . . . . ?
Ir1 C23 C18 C17 1.5(11) . . . . ?
C16 C17 C18 C23 172.6(12) . . . . ?
N3 C17 C18 C23 -6.8(13) . . . . ?
C16 C17 C18 C19 -6.8(19) . . . . ?
N3 C17 C18 C19 173.7(10) . . . . ?
C23 C18 C19 C20 -3.3(16) . . . . ?
C17 C18 C19 C20 176.1(10) . . . . ?
C18 C19 C20 C21 -0.1(17) . . . . ?
C19 C20 C21 C22 2.3(16) . . . . ?
C18 C23 C22 C21 -2.0(14) . . . . ?
Ir1 C23 C22 C21 -178.1(7) . . . . ?
C20 C21 C22 C23 -1.2(14) . . . . ?
C29 C34 C33 C32 0.1(14) . . . . ?
Ir1 C34 C33 C32 179.1(7) . . . . ?
C34 C33 C32 C31 -2.1(15) . . . . ?
C33 C32 C31 C30 5.3(19) . . . . ?
C32 C31 C30 C29 -5.8(19) . . . . ?
C31 C30 C29 C34 3.3(16) . . . . ?
C31 C30 C29 C28 -178.0(11) . . . . ?
C33 C34 C29 C30 -0.7(14) . . . . ?
Ir1 C34 C29 C30 -179.8(8) . . . . ?
C33 C34 C29 C28 -179.5(9) . . . . ?
Ir1 C34 C29 C28 1.4(11) . . . . ?
C24 N4 C28 C27 -1.2(16) . . . . ?
Ir1 N4 C28 C27 177.6(9) . . . . ?
C24 N4 C28 C29 -178.5(10) . . . . ?
Ir1 N4 C28 C29 0.3(11) . . . . ?
C30 C29 C28 C27 3.1(18) . . . . ?
C34 C29 C28 C27 -178.1(11) . . . . ?
C30 C29 C28 N4 -179.8(10) . . . . ?
C34 C29 C28 N4 -1.0(13) . . . . ?
N4 C28 C27 C26 1.8(18) . . . . ?
C29 C28 C27 C26 178.8(12) . . . . ?
C28 C27 C26 C25 -2(2) . . . . ?
C27 C26 C25 C24 2(2) . . . . ?
C28 N4 C24 C25 0.9(18) . . . . ?
Ir1 N4 C24 C25 -177.7(9) . . . . ?
C26 C25 C24 N4 -1(2) . . . . ?
