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#$Date: 2021-09-06 14:03:40 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/79/7707938.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_7707938
loop_
_publ_author_name
'Karataş, Mert Olgun'
'Alıcı, Bülent'
'Passarelli, Vincenzo'
'Özdemir, Ismail'
'Pérez-Torrente, Jesús J'
'Castarlenas, Ricardo'
_publ_section_title
;
 Iridium(i) complexes bearing hemilabile coumarin-functionalised
 N-heterocyclic carbene ligands with application as alkyne hydrosilylation
 catalysts.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11206
_journal_page_last               11215
_journal_paper_doi               10.1039/d1dt01946e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C23 H26 Cl Ir N2 O3, 2 (C H Cl3)'
_chemical_formula_sum            'C25 H28 Cl7 Ir N2 O3'
_chemical_formula_weight         844.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-05-12 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.8900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4363(11)
_cell_length_b                   16.3179(12)
_cell_length_c                   12.9166(9)
_cell_measurement_reflns_used    6236
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.216
_cell_measurement_theta_min      2.887
_cell_volume                     2974.8(4)
_computing_cell_refinement       'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_data_collection       'SMART in APEX2 (Bruker AXS,2008)'
_computing_data_reduction        'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33168
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.258
_diffrn_reflns_theta_min         2.129
_exptl_absorpt_coefficient_mu    5.148
_exptl_absorpt_correction_T_max  0.5633
_exptl_absorpt_correction_T_min  0.4436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_description       prism
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7145
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0343
_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)+(0.0186P)²+5.4368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5468
_reflns_number_total             7145
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01946e2.cif
_cod_data_source_block           compound_4b_VPX104_OKZ141
_cod_depositor_comments
'Adding full bibliography for 7707938--7707939.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707938
_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.
;
loop_
_space_group_symop_operation_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_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
C92A C 0.3424(7) 0.7424(9) 0.1927(9) 0.041(4) Uani 0.348(3) 1 d D . P A 1
H92A H 0.3242 0.6881 0.2137 0.050 Uiso 0.348(3) 1 calc R U P A 1
Cl5A Cl 0.4195(3) 0.7886(3) 0.3187(4) 0.0480(12) Uani 0.348(3) 1 d D . P A 1
Cl6A Cl 0.4007(3) 0.7227(3) 0.1050(4) 0.0583(14) Uani 0.348(3) 1 d D . P A 1
Cl7A Cl 0.2371(3) 0.7986(2) 0.1257(3) 0.0436(11) Uani 0.348(3) 1 d D . P A 1
C92B C 0.4124(6) 0.7693(4) 0.1395(6) 0.039(2) Uani 0.652(3) 1 d D . P A 2
H92B H 0.4722 0.7462 0.1390 0.047 Uiso 0.652(3) 1 calc R U P A 2
Cl5B Cl 0.4126(2) 0.7492(2) 0.2721(3) 0.0649(8) Uani 0.652(3) 1 d D . P A 2
Cl6B Cl 0.41228(19) 0.87245(13) 0.1150(2) 0.0592(7) Uani 0.652(3) 1 d D . P A 2
Cl7B Cl 0.3179(2) 0.72126(19) 0.0313(3) 0.0928(12) Uani 0.652(3) 1 d D . P A 2
C91A C 0.8147(11) 1.0184(11) 0.2784(13) 0.025(6) Uiso 0.33(3) 1 d D . P B 1
H91A H 0.7786 0.9658 0.2644 0.030 Uiso 0.33(3) 1 calc R U P B 1
Cl2A Cl 0.9336(9) 0.9966(10) 0.3064(14) 0.049(3) Uani 0.33(3) 1 d D . P B 1
Cl3A Cl 0.8084(12) 1.0674(8) 0.3969(14) 0.040(2) Uani 0.33(3) 1 d D . P B 1
Cl4A Cl 0.7656(5) 1.0800(7) 0.1578(12) 0.040(3) Uani 0.33(3) 1 d D . P B 1
C91B C 0.8207(8) 1.0154(7) 0.2679(8) 0.041(4) Uiso 0.67(3) 1 d D . P B 2
H91B H 0.7889 0.9608 0.2585 0.049 Uiso 0.67(3) 1 calc R U P B 2
Cl2B Cl 0.9428(6) 1.0001(5) 0.3283(11) 0.059(2) Uani 0.67(3) 1 d D . P B 2
Cl3B Cl 0.7856(6) 1.0761(5) 0.3564(11) 0.0483(16) Uani 0.67(3) 1 d D . P B 2
Cl4B Cl 0.7850(9) 1.0610(6) 0.1343(5) 0.079(2) Uani 0.67(3) 1 d D . P B 2
C1 C 0.4066(3) 0.0890(3) 0.1998(5) 0.0349(12) Uani 1 1 d . . . . .
C3 C 0.5304(4) 0.0406(4) 0.1691(7) 0.065(2) Uani 1 1 d . . . . .
H3 H 0.5882 0.0135 0.1814 0.079 Uiso 1 1 calc R U . . .
C4 C 0.4760(4) 0.0805(3) 0.0764(7) 0.0604(19) Uani 1 1 d . . . . .
H4 H 0.4869 0.0872 0.0096 0.073 Uiso 1 1 calc R U . . .
C6 C 0.5275(4) 0.0074(3) 0.3579(5) 0.064(2) Uani 1 1 d . . . . .
H6A H 0.4898 0.0234 0.4001 0.095 Uiso 1 1 calc R U . . .
H6B H 0.5930 0.0258 0.3990 0.095 Uiso 1 1 calc R U . . .
H6C H 0.5263 -0.0523 0.3498 0.095 Uiso 1 1 calc R U . . .
C7 C 0.3171(4) 0.1513(3) 0.0178(5) 0.0395(13) Uani 1 1 d . . . . .
H7A H 0.2752 0.1116 -0.0380 0.047 Uiso 1 1 calc R U . . .
H7B H 0.3350 0.1944 -0.0237 0.047 Uiso 1 1 calc R U . . .
C8 C 0.2655(3) 0.1893(2) 0.0837(4) 0.0271(10) Uani 1 1 d . . . . .
C9 C 0.3197(3) 0.2409(3) 0.1786(4) 0.0306(11) Uani 1 1 d . . . . .
H9 H 0.3862 0.2493 0.1865 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2794(3) 0.3137(3) 0.2052(4) 0.0291(10) Uani 1 1 d . . . . .
C12 C 0.1313(3) 0.2842(3) 0.0469(4) 0.0294(10) Uani 1 1 d . . . . .
C13 C 0.0411(4) 0.3139(3) -0.0162(4) 0.0371(12) Uani 1 1 d . . . . .
H13 H 0.0174 0.3594 0.0102 0.044 Uiso 1 1 calc R U . . .
C14 C -0.0138(4) 0.2768(3) -0.1177(4) 0.0418(13) Uani 1 1 d . . . . .
H14 H -0.0753 0.2975 -0.1623 0.050 Uiso 1 1 calc R U . . .
C15 C 0.0205(4) 0.2098(3) -0.1543(4) 0.0412(13) Uani 1 1 d . . . . .
C16 C 0.1094(4) 0.1785(3) -0.0893(4) 0.0326(11) Uani 1 1 d . . . . .
H16 H 0.1314 0.1314 -0.1146 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1675(3) 0.2155(3) 0.0136(4) 0.0288(10) Uani 1 1 d . . . . .
C20 C -0.1081(4) 0.2095(3) -0.3345(5) 0.0567(17) Uani 1 1 d . . . . .
H20A H -0.1585 0.2099 -0.3068 0.085 Uiso 1 1 calc R U . . .
H20B H -0.1302 0.1805 -0.4071 0.085 Uiso 1 1 calc R U . . .
H20C H -0.0914 0.2660 -0.3447 0.085 Uiso 1 1 calc R U . . .
C21 C 0.2042(3) 0.1406(3) 0.3358(4) 0.0287(10) Uani 1 1 d . . . . .
H21 H 0.2136 0.1946 0.3756 0.034 Uiso 1 1 calc R U . . .
C22 C 0.1463(3) 0.1444(3) 0.2225(4) 0.0278(10) Uani 1 1 d . . . . .
H22 H 0.1224 0.2008 0.1956 0.033 Uiso 1 1 calc R U . . .
C23 C 0.0798(3) 0.0770(3) 0.1551(4) 0.0342(11) Uani 1 1 d . . . . .
H23A H 0.0241 0.1024 0.0943 0.041 Uiso 1 1 calc R U . . .
H23B H 0.0569 0.0469 0.2057 0.041 Uiso 1 1 calc R U . . .
C24 C 0.1248(3) 0.0156(3) 0.1015(4) 0.0312(11) Uani 1 1 d . . . . .
H24A H 0.0981 -0.0395 0.1020 0.037 Uiso 1 1 calc R U . . .
H24B H 0.1078 0.0313 0.0216 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2306(3) 0.0116(3) 0.1617(4) 0.0274(10) Uani 1 1 d . . . . .
H25 H 0.2616 -0.0155 0.1161 0.033 Uiso 1 1 calc R U . . .
C26 C 0.2800(3) -0.0020(3) 0.2819(4) 0.0281(10) Uani 1 1 d . . . . .
H26 H 0.3381 -0.0367 0.3033 0.034 Uiso 1 1 calc R U . . .
C27 C 0.2274(4) -0.0126(3) 0.3580(4) 0.0380(12) Uani 1 1 d . . . . .
H27A H 0.2621 -0.0524 0.4186 0.046 Uiso 1 1 calc R U . . .
H27B H 0.1638 -0.0357 0.3130 0.046 Uiso 1 1 calc R U . . .
C28 C 0.2162(4) 0.0678(3) 0.4119(4) 0.0362(12) Uani 1 1 d . . . . .
H28A H 0.1604 0.0637 0.4310 0.043 Uiso 1 1 calc R U . . .
H28B H 0.2728 0.0763 0.4833 0.043 Uiso 1 1 calc R U . . .
N2 N 0.4878(3) 0.0453(2) 0.2458(4) 0.0463(12) Uani 1 1 d . . . . .
N5 N 0.4010(3) 0.1101(2) 0.0958(4) 0.0387(10) Uani 1 1 d . . . . .
O11 O 0.1840(2) 0.32812(18) 0.1459(3) 0.0303(7) Uani 1 1 d . . . . .
O18 O 0.3212(2) 0.36507(19) 0.2768(3) 0.0347(8) Uani 1 1 d . . . . .
O19 O -0.0275(3) 0.1692(2) -0.2550(3) 0.0507(10) Uani 1 1 d . . . . .
Cl1 Cl 0.41673(9) 0.16022(8) 0.43287(11) 0.0427(3) Uani 1 1 d . . . . .
Ir1 Ir 0.29863(2) 0.12185(2) 0.24078(2) 0.02341(5) Uani 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl6A C92A Cl5A 110.4(7) . . ?
Cl6A C92A Cl7A 113.3(7) . . ?
Cl5A C92A Cl7A 112.2(6) . . ?
Cl6A C92A H92A 106.8 . . ?
Cl5A C92A H92A 106.8 . . ?
Cl7A C92A H92A 106.8 . . ?
Cl6B C92B Cl5B 111.5(5) . . ?
Cl6B C92B Cl7B 110.9(4) . . ?
Cl5B C92B Cl7B 111.7(4) . . ?
Cl6B C92B H92B 107.5 . . ?
Cl5B C92B H92B 107.5 . . ?
Cl7B C92B H92B 107.5 . . ?
Cl4A C91A Cl2A 109.8(9) . . ?
Cl4A C91A Cl3A 110.9(8) . . ?
Cl2A C91A Cl3A 109.5(9) . . ?
Cl4A C91A H91A 108.9 . . ?
Cl2A C91A H91A 108.9 . . ?
Cl3A C91A H91A 108.9 . . ?
Cl2B C91B Cl4B 110.8(6) . . ?
Cl2B C91B Cl3B 110.6(6) . . ?
Cl4B C91B Cl3B 110.2(5) . . ?
Cl2B C91B H91B 108.4 . . ?
Cl4B C91B H91B 108.4 . . ?
Cl3B C91B H91B 108.4 . . ?
N2 C1 N5 104.2(4) . . ?
N2 C1 Ir1 138.0(4) . . ?
N5 C1 Ir1 117.7(3) . . ?
C4 C3 N2 107.9(5) . . ?
C4 C3 H3 126.1 . . ?
N2 C3 H3 126.1 . . ?
C3 C4 N5 106.4(6) . . ?
C3 C4 H4 126.8 . . ?
N5 C4 H4 126.8 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 C8 109.0(4) . . ?
N5 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
N5 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 C17 116.8(4) . . ?
C9 C8 C7 117.5(4) . . ?
C17 C8 C7 114.5(4) . . ?
C9 C8 Ir1 70.5(3) . . ?
C17 C8 Ir1 120.8(3) . . ?
C7 C8 Ir1 109.8(3) . . ?
C8 C9 C10 121.6(4) . . ?
C8 C9 Ir1 70.8(2) . . ?
C10 C9 Ir1 120.2(3) . . ?
C8 C9 H9 112.7 . . ?
C10 C9 H9 112.7 . . ?
Ir1 C9 H9 112.7 . . ?
O18 C10 O11 114.9(4) . . ?
O18 C10 C9 126.7(4) . . ?
O11 C10 C9 118.3(4) . . ?
C13 C12 C17 122.2(4) . . ?
C13 C12 O11 115.5(4) . . ?
C17 C12 O11 122.3(4) . . ?
C14 C13 C12 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
O19 C15 C14 124.8(5) . . ?
O19 C15 C16 114.6(4) . . ?
C14 C15 C16 120.6(5) . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 117.1(4) . . ?
C12 C17 C8 118.8(4) . . ?
C16 C17 C8 124.0(4) . . ?
O19 C20 H20A 109.5 . . ?
O19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C28 125.9(4) . . ?
C22 C21 Ir1 73.4(2) . . ?
C28 C21 Ir1 108.0(3) . . ?
C22 C21 H21 113.9 . . ?
C28 C21 H21 113.9 . . ?
Ir1 C21 H21 113.9 . . ?
C21 C22 C23 125.3(4) . . ?
C21 C22 Ir1 71.6(3) . . ?
C23 C22 Ir1 111.7(3) . . ?
C21 C22 H22 113.6 . . ?
C23 C22 H22 113.6 . . ?
Ir1 C22 H22 113.6 . . ?
C22 C23 C24 114.1(4) . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 C23 113.1(4) . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C24 123.7(4) . . ?
C26 C25 Ir1 70.7(2) . . ?
C24 C25 Ir1 115.7(3) . . ?
C26 C25 H25 113.3 . . ?
C24 C25 H25 113.3 . . ?
Ir1 C25 H25 113.3 . . ?
C25 C26 C27 121.7(4) . . ?
C25 C26 Ir1 69.7(2) . . ?
C27 C26 Ir1 115.5(3) . . ?
C25 C26 H26 114.2 . . ?
C27 C26 H26 114.2 . . ?
Ir1 C26 H26 114.2 . . ?
C26 C27 C28 112.7(4) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C21 C28 C27 112.8(4) . . ?
C21 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C21 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C1 N2 C3 109.7(5) . . ?
C1 N2 C6 126.9(5) . . ?
C3 N2 C6 123.4(5) . . ?
C1 N5 C4 111.8(5) . . ?
C1 N5 C7 119.3(4) . . ?
C4 N5 C7 128.5(5) . . ?
C10 O11 C12 121.0(3) . . ?
C15 O19 C20 116.1(4) . . ?
C1 Ir1 C25 87.07(18) . . ?
C1 Ir1 C26 91.27(18) . . ?
C25 Ir1 C26 39.55(16) . . ?
C1 Ir1 C9 82.97(18) . . ?
C25 Ir1 C9 134.19(18) . . ?
C26 Ir1 C9 172.08(18) . . ?
C1 Ir1 C8 78.31(19) . . ?
C25 Ir1 C8 95.55(17) . . ?
C26 Ir1 C8 134.77(16) . . ?
C9 Ir1 C8 38.65(17) . . ?
C1 Ir1 C21 163.04(19) . . ?
C25 Ir1 C21 94.22(17) . . ?
C26 Ir1 C21 79.27(17) . . ?
C9 Ir1 C21 107.62(17) . . ?
C8 Ir1 C21 118.29(16) . . ?
C1 Ir1 C22 159.62(18) . . ?
C25 Ir1 C22 78.46(17) . . ?
C26 Ir1 C22 86.68(17) . . ?
C9 Ir1 C22 96.82(16) . . ?
C8 Ir1 C22 88.79(16) . . ?
C21 Ir1 C22 34.96(15) . . ?
C1 Ir1 Cl1 88.78(15) . . ?
C25 Ir1 Cl1 135.34(13) . . ?
C26 Ir1 Cl1 96.20(12) . . ?
C9 Ir1 Cl1 89.14(13) . . ?
C8 Ir1 Cl1 126.95(12) . . ?
C21 Ir1 Cl1 78.41(12) . . ?
C22 Ir1 Cl1 111.60(12) . . ?
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
C92A Cl6A 1.739(10) . ?
C92A Cl5A 1.750(10) . ?
C92A Cl7A 1.759(11) . ?
C92A H92A 1.0000 . ?
C92B Cl6B 1.712(7) . ?
C92B Cl5B 1.743(8) . ?
C92B Cl7B 1.745(7) . ?
C92B H92B 1.0000 . ?
C91A Cl4A 1.748(12) . ?
C91A Cl2A 1.757(12) . ?
C91A Cl3A 1.764(12) . ?
C91A H91A 1.0000 . ?
C91B Cl2B 1.741(9) . ?
C91B Cl4B 1.750(9) . ?
C91B Cl3B 1.756(9) . ?
C91B H91B 1.0000 . ?
C1 N2 1.352(6) . ?
C1 N5 1.355(7) . ?
C1 Ir1 2.015(5) . ?
C3 C4 1.322(9) . ?
C3 N2 1.395(8) . ?
C3 H3 0.9500 . ?
C4 N5 1.369(6) . ?
C4 H4 0.9500 . ?
C6 N2 1.461(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N5 1.445(6) . ?
C7 C8 1.514(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.441(6) . ?
C8 C17 1.477(6) . ?
C8 Ir1 2.179(4) . ?
C9 C10 1.446(6) . ?
C9 Ir1 2.176(4) . ?
C9 H9 1.0000 . ?
C10 O18 1.221(5) . ?
C10 O11 1.377(5) . ?
C12 C13 1.384(6) . ?
C12 C17 1.396(6) . ?
C12 O11 1.403(5) . ?
C13 C14 1.380(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(7) . ?
C14 H14 0.9500 . ?
C15 O19 1.379(6) . ?
C15 C16 1.384(7) . ?
C16 C17 1.403(6) . ?
C16 H16 0.9500 . ?
C20 O19 1.414(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.373(6) . ?
C21 C28 1.506(6) . ?
C21 Ir1 2.274(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.515(6) . ?
C22 Ir1 2.296(4) . ?
C22 H22 1.0000 . ?
C23 C24 1.534(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.500(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.442(6) . ?
C25 Ir1 2.125(4) . ?
C25 H25 1.0000 . ?
C26 C27 1.518(7) . ?
C26 Ir1 2.138(4) . ?
C26 H26 1.0000 . ?
C27 C28 1.528(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
Cl1 Ir1 2.4917(12) . ?
