#------------------------------------------------------------------------------
#$Date: 2021-08-18 02:03:37 +0300 (Wed, 18 Aug 2021) $
#$Revision: 268110 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/80/7708067.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_7708067
loop_
_publ_author_name
'Takimoto, Kazuyoshi'
'Watanabe, Yutaka'
'Yoshida, Jun'
'Sato, Hisako'
_publ_section_title
;
 Five-Coordinate Iridium(III) Complex with ΔΛ Chirality
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT01960K
_journal_year                    2021
_chemical_formula_moiety         'C36 H38 Cl Ir N2 O, C2 H6 O'
_chemical_formula_sum            'C38 H44 Cl Ir N2 O2'
_chemical_formula_weight         788.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-22 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                99.175(3)
_cell_angle_beta                 100.384(3)
_cell_angle_gamma                113.623(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3674(4)
_cell_length_b                   11.2876(5)
_cell_length_c                   17.3082(6)
_cell_measurement_reflns_used    14272
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.2120
_cell_measurement_theta_min      2.0240
_cell_volume                     1593.84(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    1.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    1.00    --  -20.00  45.00  90.00  360
  3  ω   -110.00  70.00   0.50    1.00    --  -20.00  45.00 180.00  360
  4  ω   -110.00  70.00   0.50    1.00    --  -20.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0462069000
_diffrn_orient_matrix_UB_12      -0.0360656000
_diffrn_orient_matrix_UB_13      -0.0047207000
_diffrn_orient_matrix_UB_21      -0.0300687000
_diffrn_orient_matrix_UB_22      -0.0158768000
_diffrn_orient_matrix_UB_23      -0.0428386000
_diffrn_orient_matrix_UB_31      0.0657869000
_diffrn_orient_matrix_UB_32      0.0590262000
_diffrn_orient_matrix_UB_33      -0.0010837000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26906
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.038
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.490
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7672
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0277P)²+0.9054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6817
_reflns_number_total             7672
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01960k2.cif
_cod_data_source_block           takimoto
_cod_original_cell_volume        1593.84(12)
_cod_database_code               7708067
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         Ir1O1N2C28H34
_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_max   0.919
_shelx_estimated_absorpt_t_min   0.846
_reflns_odcompleteness_completeness 90.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.10
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 C36-H1
 1.89072 with sigma of 0.02
 Ir1-H1
 2.89207 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C15(H15A,H15B), C33(H33A,H33B), C14(H14A,
 H14B), C16(H16A,H16B), C36(H36A,H36B), C38(H38A,H38B)
3.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C28(H28), C6(H6), C25(H25), C26(H26), C23(H23), C8(H8), C4(H4),
 C5(H5), C11(H11), C22(H22), C12(H12), C9(H9), C21(H21)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,
 H37C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.106
_oxdiff_exptl_absorpt_empirical_full_min 0.926
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.78581(2) 0.37446(2) 0.71314(2) 0.01109(5) Uani 1 1 d D . . . .
Cl1 Cl 0.78003(12) 0.15336(10) 0.72640(6) 0.0170(2) Uani 1 1 d . . . . .
O1 O 0.5925(4) 0.3176(3) 0.78466(18) 0.0185(7) Uani 1 1 d D . . . .
H1 H 0.573(4) 0.248(2) 0.8039(19) 0.028 Uiso 1 1 d DR . . . .
N1 N 0.9399(4) 0.5168(3) 0.8233(2) 0.0129(7) Uani 1 1 d . . . . .
N2 N 0.6558(4) 0.2614(3) 0.5937(2) 0.0122(7) Uani 1 1 d . . . . .
O2 O 0.6048(4) 0.1202(3) 0.8585(2) 0.0312(8) Uani 1 1 d . . . . .
C19 C 0.9228(5) 0.3556(4) 0.5788(3) 0.0137(9) Uani 1 1 d . . . . .
C20 C 0.9678(5) 0.4235(4) 0.6620(3) 0.0158(9) Uani 1 1 d . . . . .
C29 C 0.4336(5) 0.1140(4) 0.4791(3) 0.0153(9) Uani 1 1 d . . . . .
H29 H 0.322627 0.062167 0.457579 0.018 Uiso 1 1 calc R . . . .
C27 C 0.6996(5) 0.1987(4) 0.4614(3) 0.0149(9) Uani 1 1 d . . . . .
C1 C 0.9383(5) 0.6391(4) 0.8260(3) 0.0138(9) Uani 1 1 d . . . . .
C28 C 0.5342(5) 0.1188(4) 0.4304(3) 0.0166(9) Uani 1 1 d . . . . .
H28 H 0.492072 0.068676 0.376515 0.020 Uiso 1 1 calc R . . . .
C18 C 0.7559(5) 0.2686(4) 0.5435(3) 0.0139(9) Uani 1 1 d . . . . .
C7 C 0.8270(5) 0.7685(4) 0.7572(3) 0.0160(9) Uani 1 1 d . . . . .
C2 C 0.8371(5) 0.6474(4) 0.7582(2) 0.0132(9) Uani 1 1 d . . . . .
C6 C 0.7273(5) 0.7721(4) 0.6872(3) 0.0166(9) Uani 1 1 d . . . . .
H6 H 0.718032 0.850327 0.684289 0.020 Uiso 1 1 calc R . . . .
C3 C 0.7526(5) 0.5317(4) 0.6926(2) 0.0121(8) Uani 1 1 d . . . . .
C24 C 1.0334(5) 0.3724(4) 0.5318(3) 0.0163(9) Uani 1 1 d . . . . .
C30 C 0.4947(5) 0.1861(4) 0.5614(3) 0.0137(9) Uani 1 1 d . . . . .
C25 C 0.9750(5) 0.2980(4) 0.4480(3) 0.0174(9) Uani 1 1 d . . . . .
H25 H 1.046739 0.306454 0.416077 0.021 Uiso 1 1 calc R . . . .
C31 C 0.3859(5) 0.1854(4) 0.6145(3) 0.0160(9) Uani 1 1 d . . . . .
H31A H 0.418763 0.277010 0.643532 0.019 Uiso 1 1 calc R . . . .
H31B H 0.401958 0.137652 0.654622 0.019 Uiso 1 1 calc R . . . .
C26 C 0.8155(5) 0.2156(4) 0.4158(3) 0.0181(9) Uani 1 1 d . . . . .
H26 H 0.780002 0.167869 0.361509 0.022 Uiso 1 1 calc R . . . .
C32 C 0.2045(5) 0.1222(4) 0.5712(3) 0.0172(9) Uani 1 1 d . . . . .
H32A H 0.188080 0.162807 0.527156 0.021 Uiso 1 1 calc R . . . .
H32B H 0.167044 0.027460 0.547832 0.021 Uiso 1 1 calc R . . . .
C23 C 1.1974(5) 0.4634(4) 0.5697(3) 0.0187(10) Uani 1 1 d . . . . .
H23 H 1.274537 0.476116 0.540664 0.022 Uiso 1 1 calc R . . . .
C8 C 0.9176(5) 0.8796(4) 0.8263(3) 0.0201(10) Uani 1 1 d . . . . .
H8 H 0.909296 0.959104 0.826758 0.024 Uiso 1 1 calc R . . . .
C10 C 1.0314(5) 0.7513(4) 0.8927(3) 0.0153(9) Uani 1 1 d . . . . .
C4 C 0.6561(5) 0.5410(4) 0.6256(3) 0.0151(9) Uani 1 1 d . . . . .
H4 H 0.598119 0.466878 0.581257 0.018 Uiso 1 1 calc R . . . .
C5 C 0.6441(5) 0.6604(4) 0.6235(3) 0.0174(9) Uani 1 1 d . . . . .
H5 H 0.578025 0.663748 0.577650 0.021 Uiso 1 1 calc R . . . .
C11 C 1.1343(5) 0.7384(4) 0.9562(3) 0.0195(10) Uani 1 1 d . . . . .
H11 H 1.198005 0.810345 1.001195 0.023 Uiso 1 1 calc R . . . .
C22 C 1.2414(5) 0.5321(4) 0.6490(3) 0.0208(10) Uani 1 1 d . . . . .
H22 H 1.348862 0.593501 0.673176 0.025 Uiso 1 1 calc R . . . .
C12 C 1.1407(5) 0.6185(4) 0.9514(3) 0.0180(10) Uani 1 1 d . . . . .
H12 H 1.211324 0.610396 0.993166 0.022 Uiso 1 1 calc R . . . .
C9 C 1.0152(5) 0.8723(4) 0.8910(3) 0.0216(10) Uani 1 1 d . . . . .
H9 H 1.072989 0.946622 0.935242 0.026 Uiso 1 1 calc R . . . .
C15 C 1.1845(5) 0.3788(4) 0.9470(3) 0.0187(10) Uani 1 1 d . . . . .
H15A H 1.288877 0.446668 0.947223 0.022 Uiso 1 1 calc R . . . .
H15B H 1.165026 0.402168 0.999204 0.022 Uiso 1 1 calc R . . . .
C33 C 0.1045(5) 0.1402(4) 0.6287(3) 0.0186(10) Uani 1 1 d . . . . .
H33A H 0.142056 0.235126 0.651573 0.022 Uiso 1 1 calc R . . . .
H33B H -0.007527 0.103950 0.597633 0.022 Uiso 1 1 calc R . . . .
C13 C 1.0433(5) 0.5077(4) 0.8852(3) 0.0144(9) Uani 1 1 d . . . . .
C14 C 1.0533(5) 0.3773(4) 0.8799(3) 0.0183(9) Uani 1 1 d . . . . .
H14A H 1.071746 0.350487 0.827963 0.022 Uiso 1 1 calc R . . . .
H14B H 0.949490 0.309767 0.880750 0.022 Uiso 1 1 calc R . . . .
C21 C 1.1297(5) 0.5130(4) 0.6953(3) 0.0165(9) Uani 1 1 d . . . . .
H21 H 1.164744 0.561285 0.749384 0.020 Uiso 1 1 calc R . . . .
C17 C 1.3201(6) 0.2456(5) 1.0034(3) 0.0274(11) Uani 1 1 d . . . . .
H17A H 1.422266 0.318071 1.007238 0.041 Uiso 1 1 calc GR . . . .
H17B H 1.327202 0.162439 0.991176 0.041 Uiso 1 1 calc GR . . . .
H17C H 1.293344 0.257165 1.054179 0.041 Uiso 1 1 calc GR . . . .
C34 C 0.1127(6) 0.0737(5) 0.6975(3) 0.0274(11) Uani 1 1 d . . . . .
H34A H 0.080368 -0.019693 0.675606 0.041 Uiso 1 1 calc GR . . . .
H34B H 0.041399 0.083577 0.728727 0.041 Uiso 1 1 calc GR . . . .
H34C H 0.221500 0.114914 0.731796 0.041 Uiso 1 1 calc GR . . . .
C16 C 1.1885(6) 0.2441(4) 0.9357(3) 0.0243(11) Uani 1 1 d . . . . .
H16A H 1.208369 0.220867 0.883610 0.029 Uiso 1 1 calc R . . . .
H16B H 1.084014 0.176166 0.935317 0.029 Uiso 1 1 calc R . . . .
C36 C 0.5689(6) 0.4088(5) 0.8426(3) 0.0243(11) Uani 1 1 d D . . . .
H36A H 0.671454 0.486264 0.869615 0.029 Uiso 1 1 calc R . . . .
H36B H 0.528299 0.365658 0.883529 0.029 Uiso 1 1 calc R . . . .
C35 C 0.4500(6) 0.4528(5) 0.8009(3) 0.0277(11) Uani 1 1 d . . . . .
H35A H 0.486110 0.488841 0.757525 0.042 Uiso 1 1 calc GR . . . .
H35B H 0.442848 0.520063 0.839374 0.042 Uiso 1 1 calc GR . . . .
H35C H 0.345537 0.377350 0.779150 0.042 Uiso 1 1 calc GR . . . .
C38 C 0.4513(6) 0.0047(5) 0.8340(4) 0.0394(14) Uani 1 1 d . . . . .
H38A H 0.394863 -0.001257 0.779618 0.047 Uiso 1 1 calc R . . . .
H38B H 0.387147 0.015961 0.870140 0.047 Uiso 1 1 calc R . . . .
C37 C 0.4624(8) -0.1216(6) 0.8342(5) 0.061(2) Uani 1 1 d . . . . .
H37A H 0.512651 -0.140037 0.793159 0.092 Uiso 1 1 calc GR . . . .
H37B H 0.355844 -0.193163 0.823240 0.092 Uiso 1 1 calc GR . . . .
H37C H 0.526131 -0.114104 0.886498 0.092 Uiso 1 1 calc GR . . . .
H2 H 0.680(7) 0.091(5) 0.838(3) 0.048(18) Uiso 1 1 d . . . . .
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'
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'
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'
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
O1 Ir1 Cl1 82.48(8) . . ?
N1 Ir1 Cl1 106.48(9) . . ?
N1 Ir1 O1 84.96(12) . . ?
N2 Ir1 Cl1 81.45(9) . . ?
N2 Ir1 O1 103.55(12) . . ?
N2 Ir1 N1 169.24(13) . . ?
C20 Ir1 Cl1 94.72(12) . . ?
C20 Ir1 O1 173.93(14) . . ?
C20 Ir1 N1 90.70(16) . . ?
C20 Ir1 N2 81.27(16) . . ?
C20 Ir1 C3 90.49(16) . . ?
C3 Ir1 Cl1 170.67(12) . . ?
C3 Ir1 O1 93.03(14) . . ?
C3 Ir1 N1 81.14(15) . . ?
C3 Ir1 N2 91.72(15) . . ?
C36 O1 Ir1 126.0(3) . . ?
C1 N1 Ir1 111.3(3) . . ?
C13 N1 Ir1 130.4(3) . . ?
C13 N1 C1 118.2(3) . . ?
C18 N2 Ir1 112.0(3) . . ?
C30 N2 Ir1 129.8(3) . . ?
C30 N2 C18 118.2(3) . . ?
C20 C19 C18 116.4(4) . . ?
C24 C19 C20 123.3(4) . . ?
C24 C19 C18 120.3(4) . . ?
C19 C20 Ir1 114.0(3) . . ?
C21 C20 Ir1 129.9(3) . . ?
C21 C20 C19 116.1(4) . . ?
C28 C29 C30 121.2(4) . . ?
C28 C27 C18 117.4(4) . . ?
C28 C27 C26 124.9(4) . . ?
C18 C27 C26 117.8(4) . . ?
N1 C1 C2 116.8(4) . . ?
N1 C1 C10 122.6(4) . . ?
C10 C1 C2 120.6(4) . . ?
C29 C28 C27 119.8(4) . . ?
N2 C18 C19 116.2(4) . . ?
N2 C18 C27 123.2(4) . . ?
C27 C18 C19 120.5(4) . . ?
C2 C7 C8 118.7(4) . . ?
C6 C7 C2 117.6(4) . . ?
C6 C7 C8 123.8(4) . . ?
C1 C2 C3 116.9(4) . . ?
C7 C2 C1 120.0(4) . . ?
C7 C2 C3 123.0(4) . . ?
C5 C6 C7 120.0(4) . . ?
C2 C3 Ir1 113.8(3) . . ?
C4 C3 Ir1 129.4(3) . . ?
C4 C3 C2 116.8(4) . . ?
C19 C24 C25 118.8(4) . . ?
C19 C24 C23 117.8(4) . . ?
C23 C24 C25 123.4(4) . . ?
N2 C30 C29 120.1(4) . . ?
N2 C30 C31 118.1(4) . . ?
C29 C30 C31 121.7(4) . . ?
C26 C25 C24 119.8(4) . . ?
C30 C31 C32 115.9(4) . . ?
C25 C26 C27 122.8(4) . . ?
C33 C32 C31 112.2(3) . . ?
C22 C23 C24 119.4(4) . . ?
C9 C8 C7 121.5(4) . . ?
C1 C10 C9 118.2(4) . . ?
C11 C10 C1 117.9(4) . . ?
C11 C10 C9 124.0(4) . . ?
C3 C4 C5 121.1(4) . . ?
C6 C5 C4 121.5(4) . . ?
C12 C11 C10 119.2(4) . . ?
C23 C22 C21 122.0(4) . . ?
C11 C12 C13 121.5(4) . . ?
C8 C9 C10 121.0(4) . . ?
C16 C15 C14 111.8(3) . . ?
C34 C33 C32 114.0(4) . . ?
N1 C13 C12 120.5(4) . . ?
N1 C13 C14 118.4(4) . . ?
C12 C13 C14 121.1(4) . . ?
C13 C14 C15 115.4(4) . . ?
C20 C21 C22 121.3(4) . . ?
C15 C16 C17 111.8(4) . . ?
O1 C36 C35 110.3(4) . . ?
O2 C38 C37 113.9(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 Cl1 2.5225(10) . ?
Ir1 O1 2.313(3) . ?
Ir1 N1 2.115(3) . ?
Ir1 N2 2.095(3) . ?
Ir1 C20 1.985(4) . ?
Ir1 C3 1.994(4) . ?
O1 C36 1.432(5) . ?
N1 C1 1.380(5) . ?
N1 C13 1.356(5) . ?
N2 C18 1.378(5) . ?
N2 C30 1.353(5) . ?
O2 C38 1.432(6) . ?
C19 C20 1.417(6) . ?
C19 C18 1.420(6) . ?
C19 C24 1.402(6) . ?
C20 C21 1.387(6) . ?
C29 C28 1.365(6) . ?
C29 C30 1.407(6) . ?
C27 C28 1.388(6) . ?
C27 C18 1.399(6) . ?
C27 C26 1.426(6) . ?
C1 C2 1.412(6) . ?
C1 C10 1.408(6) . ?
C7 C2 1.409(6) . ?
C7 C6 1.406(6) . ?
C7 C8 1.423(6) . ?
C2 C3 1.413(5) . ?
C6 C5 1.369(6) . ?
C3 C4 1.382(5) . ?
C24 C25 1.438(6) . ?
C24 C23 1.415(6) . ?
C30 C31 1.489(6) . ?
C25 C26 1.352(6) . ?
C31 C32 1.535(5) . ?
C32 C33 1.528(6) . ?
C23 C22 1.363(6) . ?
C8 C9 1.350(6) . ?
C10 C11 1.393(6) . ?
C10 C9 1.436(6) . ?
C4 C5 1.402(6) . ?
C11 C12 1.369(6) . ?
C22 C21 1.399(6) . ?
C12 C13 1.401(6) . ?
C15 C14 1.524(5) . ?
C15 C16 1.518(6) . ?
C33 C34 1.511(6) . ?
C13 C14 1.501(6) . ?
C17 C16 1.533(6) . ?
C36 C35 1.509(6) . ?
C38 C37 1.471(7) . ?
