#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:29:19 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/75/7707518.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_7707518
loop_
_publ_author_name
'Cheung, Wai-Man'
'Chong, Man-Chun'
'Sung, Herman H.-Y.'
'Cheng, Shun-Cheung'
'Williams, Ian D.'
'Ko, Chi-Chiu'
'Leung, Wa-Hung'
_publ_section_title
;
 Synthesis, structure and reactivity of iridium complexes containing a
 bis-cyclometalated tridentate CNC ligand.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8512
_journal_page_last               8523
_journal_paper_doi               10.1039/d1dt01269j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C33 H39 Cl Ir N, C H4 O'
_chemical_formula_sum            'C34 H43 Cl Ir N O'
_chemical_formula_weight         709.34
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-02-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-03-25 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                118.782(5)
_cell_angle_beta                 105.993(4)
_cell_angle_gamma                100.339(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0649(4)
_cell_length_b                   12.2041(5)
_cell_length_c                   12.5489(6)
_cell_measurement_reflns_used    6037
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8290
_cell_measurement_theta_min      4.1430
_cell_volume                     1446.00(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     76.00 178.00   1.00    4.00    --  106.99  30.00 -60.00  102
  2  ω   -117.00 -15.00   1.00    2.00    --  -40.57 -37.00 120.00  102
  3  ω    -74.00  26.00   1.00    2.00    --  -40.57  77.00  30.00  100
  4  ω    -62.00  26.00   1.00    2.00    --  -40.57  37.00 -60.00   88
  5  ω    117.00 178.00   1.00    4.00    --  106.99  61.00-150.00   61
  6  ω     33.00 117.00   1.00    4.00    --  106.99-125.00-120.00   84
  7  ω    108.00 141.00   1.00    4.00    --  106.99 -77.00  30.00   33
  8  ω     28.00 104.00   1.00    4.00    --  106.99 -77.00  30.00   76
  9  ω     90.00 175.00   1.00    4.00    --  106.99  45.00   0.00   85
 10  ω     35.00 115.00   1.00    4.00    --  106.99-125.00  60.00   80
 11  ω    109.00 152.00   1.00    4.00    --  106.99 125.00-120.00   43
 12  ω     33.00 135.00   1.00    4.00    --  106.99 -61.00-150.00  102
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0936435000
_diffrn_orient_matrix_UB_12      0.0733634000
_diffrn_orient_matrix_UB_13      -0.0284800000
_diffrn_orient_matrix_UB_21      -0.0562072000
_diffrn_orient_matrix_UB_22      0.1097246000
_diffrn_orient_matrix_UB_23      0.0314374000
_diffrn_orient_matrix_UB_31      0.0923174000
_diffrn_orient_matrix_UB_32      0.0813741000
_diffrn_orient_matrix_UB_33      0.1483786000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8101
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.500
_diffrn_reflns_theta_min         4.104
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    9.986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.629
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0207
_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)+(0.0340P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4939
_reflns_number_total             5132
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01269j2.cif
_cod_data_source_block           wai226cult
_cod_depositor_comments
'Adding full bibliography for 7707513--7707520.cif.'
_cod_original_cell_volume        1445.99(12)
_cod_database_code               7707518
_shelx_shelxl_version_number     2014/7
_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.
;
_reflns_odcompleteness_completeness 98.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C23(H23), C24(H24), C26(H26), C33(H33),
 C34(H34), C36(H36)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C2S(H2SA,H2SB,H2SC)
2.e Idealised tetrahedral OH refined as rotating group:
 O1S(H1S)
;
_olex2_date_sample_data_collection 2019-02-13
_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 1.391
_oxdiff_exptl_absorpt_empirical_full_min 0.761
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 0.22709(2) 0.30648(2) 0.54506(2) 0.00932(5) Uani 1 1 d . . . . .
Cl1 Cl 0.28173(6) 0.13775(6) 0.39144(6) 0.01526(13) Uani 1 1 d . . . . .
N1 N 0.3813(2) 0.4670(2) 0.6146(2) 0.0115(4) Uani 1 1 d . . . . .
C1 C 0.1354(3) 0.4436(3) 0.6288(3) 0.0141(5) Uani 1 1 d . . . . .
H1 H 0.1680 0.5324 0.6416 0.017 Uiso 1 1 calc R . . . .
C2 C 0.2087(3) 0.4322(3) 0.7284(3) 0.0143(5) Uani 1 1 d . . . . .
H2 H 0.2846 0.5146 0.7991 0.017 Uiso 1 1 calc R . . . .
C3 C 0.1580(3) 0.3522(3) 0.7782(3) 0.0156(5) Uani 1 1 d . . . . .
H3A H 0.1113 0.3971 0.8277 0.019 Uiso 1 1 calc R . . . .
H3B H 0.2283 0.3521 0.8415 0.019 Uiso 1 1 calc R . . . .
C4 C 0.0721(3) 0.2055(3) 0.6642(3) 0.0144(5) Uani 1 1 d . . . . .
H4A H 0.0829 0.1472 0.6971 0.017 Uiso 1 1 calc R . . . .
H4B H -0.0152 0.1993 0.6402 0.017 Uiso 1 1 calc R . . . .
C5 C 0.0964(2) 0.1526(3) 0.5387(3) 0.0126(5) Uani 1 1 d . . . . .
H5 H 0.1128 0.0673 0.5079 0.015 Uiso 1 1 calc R . . . .
C6 C 0.0351(3) 0.1651(3) 0.4347(3) 0.0142(5) Uani 1 1 d . . . . .
H6 H 0.0159 0.0871 0.3432 0.017 Uiso 1 1 calc R . . . .
C7 C -0.0587(3) 0.2335(3) 0.4390(3) 0.0176(6) Uani 1 1 d . . . . .
H7A H -0.1324 0.1797 0.4367 0.021 Uiso 1 1 calc R . . . .
H7B H -0.0860 0.2357 0.3584 0.021 Uiso 1 1 calc R . . . .
C8 C -0.0061(3) 0.3781(3) 0.5647(3) 0.0168(6) Uani 1 1 d . . . . .
H8A H -0.0416 0.4341 0.5402 0.020 Uiso 1 1 calc R . . . .
H8B H -0.0334 0.3768 0.6318 0.020 Uiso 1 1 calc R . . . .
C11 C 0.3741(3) 0.5386(3) 0.5586(3) 0.0134(5) Uani 1 1 d . . . . .
C12 C 0.4736(3) 0.6558(3) 0.6140(3) 0.0157(6) Uani 1 1 d . . . . .
H12 H 0.4692 0.7072 0.5763 0.019 Uiso 1 1 calc R . . . .
C13 C 0.5790(3) 0.6971(3) 0.7241(3) 0.0168(6) Uani 1 1 d . . . . .
H13 H 0.6468 0.7777 0.7633 0.020 Uiso 1 1 calc R . . . .
C14 C 0.5852(3) 0.6204(3) 0.7772(3) 0.0147(5) Uani 1 1 d . . . . .
H14 H 0.6577 0.6475 0.8521 0.018 Uiso 1 1 calc R . . . .
C15 C 0.4849(3) 0.5039(3) 0.7204(3) 0.0130(5) Uani 1 1 d . . . . .
C21 C 0.3630(2) 0.3002(3) 0.6912(3) 0.0117(5) Uani 1 1 d . . . . .
C22 C 0.4773(3) 0.4101(3) 0.7613(3) 0.0126(5) Uani 1 1 d . . . . .
C23 C 0.5771(3) 0.4251(3) 0.8612(3) 0.0163(6) Uani 1 1 d . . . . .
H23 H 0.6532 0.4991 0.9066 0.020 Uiso 1 1 calc R . . . .
C24 C 0.5660(3) 0.3324(3) 0.8951(3) 0.0159(6) Uani 1 1 d . . . . .
H24 H 0.6342 0.3447 0.9653 0.019 Uiso 1 1 calc R . . . .
C25 C 0.4565(3) 0.2215(3) 0.8279(3) 0.0148(5) Uani 1 1 d . . . . .
C26 C 0.3574(3) 0.2069(3) 0.7252(3) 0.0144(5) Uani 1 1 d . . . . .
H26 H 0.2832 0.1298 0.6768 0.017 Uiso 1 1 calc R . . . .
C27 C 0.4419(3) 0.1170(3) 0.8631(3) 0.0164(6) Uani 1 1 d . . . . .
C28 C 0.5475(3) 0.1678(3) 0.9970(3) 0.0236(7) Uani 1 1 d . . . . .
H28A H 0.6265 0.1786 0.9885 0.035 Uiso 1 1 calc GR . . . .
H28B H 0.5316 0.1025 1.0204 0.035 Uiso 1 1 calc GR . . . .
H28C H 0.5517 0.2546 1.0673 0.035 Uiso 1 1 calc GR . . . .
C29 C 0.4420(3) -0.0140(3) 0.7515(3) 0.0261(7) Uani 1 1 d . . . . .
H29A H 0.5228 0.0026 0.7474 0.039 Uiso 1 1 calc GR . . . .
H29B H 0.3767 -0.0452 0.6654 0.039 Uiso 1 1 calc GR . . . .
H29C H 0.4267 -0.0829 0.7705 0.039 Uiso 1 1 calc GR . . . .
C30 C 0.3180(3) 0.0865(3) 0.8750(3) 0.0199(6) Uani 1 1 d . . . . .
H30A H 0.3105 0.0216 0.8999 0.030 Uiso 1 1 calc GR . . . .
H30B H 0.2490 0.0487 0.7889 0.030 Uiso 1 1 calc GR . . . .
H30C H 0.3156 0.1699 0.9440 0.030 Uiso 1 1 calc GR . . . .
C31 C 0.1762(3) 0.3507(3) 0.3970(3) 0.0123(5) Uani 1 1 d . . . . .
C32 C 0.2619(3) 0.4733(3) 0.4363(3) 0.0135(5) Uani 1 1 d . . . . .
C33 C 0.2450(3) 0.5201(3) 0.3534(3) 0.0157(6) Uani 1 1 d . . . . .
H33 H 0.3009 0.6051 0.3838 0.019 Uiso 1 1 calc R . . . .
C34 C 0.1484(3) 0.4448(3) 0.2283(3) 0.0164(6) Uani 1 1 d . . . . .
H34 H 0.1375 0.4786 0.1735 0.020 Uiso 1 1 calc R . . . .
C35 C 0.0657(3) 0.3183(3) 0.1806(3) 0.0149(5) Uani 1 1 d . . . . .
C36 C 0.0810(3) 0.2747(3) 0.2669(3) 0.0135(5) Uani 1 1 d . . . . .
H36 H 0.0243 0.1898 0.2359 0.016 Uiso 1 1 calc R . . . .
C37 C -0.0364(3) 0.2319(3) 0.0370(3) 0.0161(6) Uani 1 1 d . . . . .
C38 C -0.1102(3) 0.3151(3) 0.0148(3) 0.0258(7) Uani 1 1 d . . . . .
H38A H -0.0544 0.3933 0.0268 0.039 Uiso 1 1 calc GR . . . .
H38B H -0.1468 0.3457 0.0796 0.039 Uiso 1 1 calc GR . . . .
H38C H -0.1763 0.2594 -0.0764 0.039 Uiso 1 1 calc GR . . . .
C39 C 0.0249(3) 0.1895(3) -0.0620(3) 0.0233(6) Uani 1 1 d . . . . .
H39A H 0.0734 0.1377 -0.0476 0.035 Uiso 1 1 calc GR . . . .
H39B H 0.0797 0.2699 -0.0473 0.035 Uiso 1 1 calc GR . . . .
H39C H -0.0396 0.1339 -0.1541 0.035 Uiso 1 1 calc GR . . . .
C40 C -0.1274(3) 0.1043(3) 0.0056(3) 0.0206(6) Uani 1 1 d . . . . .
H40A H -0.1931 0.0562 -0.0851 0.031 Uiso 1 1 calc GR . . . .
H40B H -0.1644 0.1289 0.0703 0.031 Uiso 1 1 calc GR . . . .
H40C H -0.0831 0.0462 0.0115 0.031 Uiso 1 1 calc GR . . . .
O1S O 0.2523(3) -0.1140(3) 0.4174(3) 0.0391(6) Uani 1 1 d . . . . .
H1S H 0.2497 -0.0466 0.4157 0.059 Uiso 1 1 calc GR . . . .
C2S C 0.3401(5) -0.1566(5) 0.3728(5) 0.0525(12) Uani 1 1 d . . . . .
H2SA H 0.3017 -0.2527 0.3007 0.079 Uiso 1 1 calc GR . . . .
H2SB H 0.4097 -0.1417 0.4472 0.079 Uiso 1 1 calc GR . . . .
H2SC H 0.3703 -0.1054 0.3391 0.079 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N1 Ir1 Cl1 96.06(6) . . ?
N1 Ir1 C1 90.01(10) . . ?
N1 Ir1 C2 87.10(10) . . ?
N1 Ir1 C5 160.61(10) . . ?
N1 Ir1 C6 160.15(10) . . ?
N1 Ir1 C21 77.92(10) . . ?
N1 Ir1 C31 77.45(10) . . ?
C1 Ir1 Cl1 162.86(8) . . ?
C1 Ir1 C5 89.20(10) . . ?
C1 Ir1 C6 80.18(11) . . ?
C2 Ir1 Cl1 158.34(8) . . ?
C2 Ir1 C1 37.65(11) . . ?
C2 Ir1 C5 80.49(10) . . ?
C2 Ir1 C6 95.25(10) . . ?
C5 Ir1 Cl1 90.27(7) . . ?
C5 Ir1 C6 37.61(10) . . ?
C6 Ir1 Cl1 89.01(8) . . ?
C21 Ir1 Cl1 83.26(7) . . ?
C21 Ir1 C1 113.74(10) . . ?
C21 Ir1 C2 76.45(10) . . ?
C21 Ir1 C5 84.68(10) . . ?
C21 Ir1 C6 121.81(11) . . ?
C31 Ir1 Cl1 85.01(7) . . ?
C31 Ir1 C1 80.68(10) . . ?
C31 Ir1 C2 116.53(10) . . ?
C31 Ir1 C5 121.47(10) . . ?
C31 Ir1 C6 83.92(11) . . ?
C31 Ir1 C21 151.35(10) . . ?
C11 N1 Ir1 118.98(19) . . ?
C15 N1 Ir1 119.20(18) . . ?
C15 N1 C11 121.7(2) . . ?
C2 C1 Ir1 70.83(15) . . ?
C2 C1 C8 121.2(2) . . ?
C8 C1 Ir1 114.16(18) . . ?
C1 C2 Ir1 71.52(15) . . ?
C1 C2 C3 124.5(3) . . ?
C3 C2 Ir1 112.36(18) . . ?
C2 C3 C4 113.0(2) . . ?
C5 C4 C3 113.6(2) . . ?
C4 C5 Ir1 113.71(17) . . ?
C6 C5 Ir1 71.33(15) . . ?
C6 C5 C4 122.2(2) . . ?
C5 C6 Ir1 71.06(15) . . ?
C5 C6 C7 122.9(2) . . ?
C7 C6 Ir1 113.21(18) . . ?
C6 C7 C8 112.8(2) . . ?
C1 C8 C7 114.0(2) . . ?
N1 C11 C12 119.5(3) . . ?
N1 C11 C32 113.2(2) . . ?
C12 C11 C32 127.1(3) . . ?
C13 C12 C11 119.6(3) . . ?
C12 C13 C14 119.7(3) . . ?
C15 C14 C13 119.7(3) . . ?
N1 C15 C14 119.7(3) . . ?
N1 C15 C22 113.6(2) . . ?
C14 C15 C22 126.7(3) . . ?
C22 C21 Ir1 112.30(19) . . ?
C26 C21 Ir1 131.0(2) . . ?
C26 C21 C22 116.7(2) . . ?
C21 C22 C15 116.5(2) . . ?
C23 C22 C15 122.3(3) . . ?
C23 C22 C21 121.2(2) . . ?
C24 C23 C22 120.2(3) . . ?
C23 C24 C25 120.9(3) . . ?
C24 C25 C26 118.0(3) . . ?
C24 C25 C27 121.9(3) . . ?
C26 C25 C27 120.0(3) . . ?
C21 C26 C25 123.0(3) . . ?
C25 C27 C28 111.5(2) . . ?
C25 C27 C29 109.3(2) . . ?
C25 C27 C30 110.1(2) . . ?
C28 C27 C30 108.1(2) . . ?
C29 C27 C28 109.1(3) . . ?
C29 C27 C30 108.7(2) . . ?
C32 C31 Ir1 112.19(19) . . ?
C36 C31 Ir1 131.2(2) . . ?
C36 C31 C32 116.4(2) . . ?
C31 C32 C11 116.6(2) . . ?
C33 C32 C11 122.1(3) . . ?
C33 C32 C31 121.0(3) . . ?
C34 C33 C32 120.8(3) . . ?
C33 C34 C35 120.5(3) . . ?
C34 C35 C36 118.1(3) . . ?
C34 C35 C37 119.6(2) . . ?
C36 C35 C37 122.3(3) . . ?
C35 C36 C31 123.0(3) . . ?
C35 C37 C38 109.5(2) . . ?
C35 C37 C39 108.8(2) . . ?
C38 C37 C39 108.8(3) . . ?
C40 C37 C35 113.1(2) . . ?
C40 C37 C38 108.4(2) . . ?
C40 C37 C39 108.2(2) . . ?
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 2.3993(6) . ?
Ir1 N1 2.052(2) . ?
Ir1 C1 2.177(3) . ?
Ir1 C2 2.168(3) . ?
Ir1 C5 2.178(3) . ?
Ir1 C6 2.181(3) . ?
Ir1 C21 2.140(3) . ?
Ir1 C31 2.139(3) . ?
N1 C11 1.360(4) . ?
N1 C15 1.354(4) . ?
C1 C2 1.402(4) . ?
C1 C8 1.528(4) . ?
C2 C3 1.516(4) . ?
C3 C4 1.541(4) . ?
C4 C5 1.525(4) . ?
C5 C6 1.405(4) . ?
C6 C7 1.520(4) . ?
C7 C8 1.540(4) . ?
C11 C12 1.392(4) . ?
C11 C32 1.454(4) . ?
C12 C13 1.382(4) . ?
C13 C14 1.387(4) . ?
C14 C15 1.387(4) . ?
C15 C22 1.462(4) . ?
C21 C22 1.417(4) . ?
C21 C26 1.393(4) . ?
C22 C23 1.387(4) . ?
C23 C24 1.385(4) . ?
C24 C25 1.390(4) . ?
C25 C26 1.406(4) . ?
C25 C27 1.536(4) . ?
C27 C28 1.537(4) . ?
C27 C29 1.537(4) . ?
C27 C30 1.541(4) . ?
C31 C32 1.416(4) . ?
C31 C36 1.404(4) . ?
C32 C33 1.396(4) . ?
C33 C34 1.373(4) . ?
C34 C35 1.402(4) . ?
C35 C36 1.403(4) . ?
C35 C37 1.536(4) . ?
C37 C38 1.536(4) . ?
C37 C39 1.544(4) . ?
C37 C40 1.530(4) . ?
O1S C2S 1.396(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1S H1S Cl1 0.84 2.39 3.211(3) 165.7 .
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
Ir1 N1 C11 C12 173.27(19) . . . . ?
Ir1 N1 C11 C32 -11.6(3) . . . . ?
Ir1 N1 C15 C14 -173.25(19) . . . . ?
Ir1 N1 C15 C22 7.6(3) . . . . ?
Ir1 C1 C2 C3 -104.9(3) . . . . ?
Ir1 C1 C8 C7 -8.9(3) . . . . ?
Ir1 C2 C3 C4 -29.3(3) . . . . ?
Ir1 C5 C6 C7 -105.9(2) . . . . ?
Ir1 C6 C7 C8 -26.5(3) . . . . ?
Ir1 C21 C22 C15 -2.1(3) . . . . ?
Ir1 C21 C22 C23 179.4(2) . . . . ?
Ir1 C21 C26 C25 -178.3(2) . . . . ?
Ir1 C31 C32 C11 7.0(3) . . . . ?
Ir1 C31 C32 C33 -179.8(2) . . . . ?
Ir1 C31 C36 C35 -176.5(2) . . . . ?
N1 C11 C12 C13 0.8(4) . . . . ?
N1 C11 C32 C31 2.4(3) . . . . ?
N1 C11 C32 C33 -170.6(2) . . . . ?
N1 C15 C22 C21 -3.3(3) . . . . ?
N1 C15 C22 C23 175.3(2) . . . . ?
C1 C2 C3 C4 53.0(4) . . . . ?
C2 C1 C8 C7 -90.3(3) . . . . ?
C2 C3 C4 C5 24.4(3) . . . . ?
C3 C4 C5 Ir1 -8.1(3) . . . . ?
C3 C4 C5 C6 -90.2(3) . . . . ?
C4 C5 C6 Ir1 106.8(2) . . . . ?
C4 C5 C6 C7 0.9(4) . . . . ?
C5 C6 C7 C8 55.2(3) . . . . ?
C6 C7 C8 C1 23.0(3) . . . . ?
C8 C1 C2 Ir1 107.2(2) . . . . ?
C8 C1 C2 C3 2.3(4) . . . . ?
C11 N1 C15 C14 2.5(4) . . . . ?
C11 N1 C15 C22 -176.6(2) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C11 C32 C33 C34 169.1(3) . . . . ?
C12 C11 C32 C31 177.0(3) . . . . ?
C12 C11 C32 C33 4.0(4) . . . . ?
C12 C13 C14 C15 -0.9(4) . . . . ?
C13 C14 C15 N1 -0.8(4) . . . . ?
C13 C14 C15 C22 178.2(3) . . . . ?
C14 C15 C22 C21 177.6(3) . . . . ?
C14 C15 C22 C23 -3.8(4) . . . . ?
C15 N1 C11 C12 -2.5(4) . . . . ?
C15 N1 C11 C32 172.6(2) . . . . ?
C15 C22 C23 C24 -179.0(3) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C21 C26 C25 3.1(4) . . . . ?
C22 C23 C24 C25 1.6(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C23 C24 C25 C27 179.8(3) . . . . ?
C24 C25 C26 C21 -2.0(4) . . . . ?
C24 C25 C27 C28 13.1(4) . . . . ?
C24 C25 C27 C29 -107.7(3) . . . . ?
C24 C25 C27 C30 133.1(3) . . . . ?
C26 C21 C22 C15 176.8(2) . . . . ?
C26 C21 C22 C23 -1.8(4) . . . . ?
C26 C25 C27 C28 -166.7(3) . . . . ?
C26 C25 C27 C29 72.5(3) . . . . ?
C26 C25 C27 C30 -46.8(3) . . . . ?
C27 C25 C26 C21 177.8(2) . . . . ?
C31 C32 C33 C34 -3.6(4) . . . . ?
C32 C11 C12 C13 -173.6(3) . . . . ?
C32 C31 C36 C35 -2.9(4) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C33 C34 C35 C36 3.2(4) . . . . ?
C33 C34 C35 C37 -176.1(3) . . . . ?
C34 C35 C36 C31 -1.2(4) . . . . ?
C34 C35 C37 C38 -52.6(3) . . . . ?
C34 C35 C37 C39 66.2(3) . . . . ?
C34 C35 C37 C40 -173.6(3) . . . . ?
C36 C31 C32 C11 -167.8(2) . . . . ?
C36 C31 C32 C33 5.4(4) . . . . ?
C36 C35 C37 C38 128.2(3) . . . . ?
C36 C35 C37 C39 -113.1(3) . . . . ?
C36 C35 C37 C40 7.2(4) . . . . ?
C37 C35 C36 C31 178.0(2) . . . . ?
