#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:03:40 +0200 (lun 06 de sep de 2021) $
#$Revision: 268735 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/79/7707939.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_7707939
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         'C35 H36 Cl Ir N2 O2, 1.75 (C H Cl3)'
_chemical_formula_sum            'C36.75 H37.75 Cl6.25 Ir N2 O2'
_chemical_formula_weight         953.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                 96.0530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4666(9)
_cell_length_b                   14.5473(9)
_cell_length_c                   15.8594(9)
_cell_measurement_reflns_used    8648
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.126
_cell_measurement_theta_min      2.240
_cell_volume                     3548.4(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 0.999
_diffrn_measured_fraction_theta_max 0.938
_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  0.0629
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43969
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.550
_diffrn_reflns_theta_min         1.927
_exptl_absorpt_coefficient_mu    4.271
_exptl_absorpt_correction_T_max  0.6036
_exptl_absorpt_correction_T_min  0.4667
_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    1.784
_exptl_crystal_description       prism
_exptl_crystal_F_000             1886
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.576
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         8481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0378
_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)+(0.0350P)²+13.0640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6650
_reflns_number_total             8481
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01946e2.cif
_cod_data_source_block           compound_5b_VPX101_OKZ137
_cod_depositor_comments
'Adding full bibliography for 7707938--7707939.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7707939
_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+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_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
C1 C 0.7941(3) 0.0249(3) 0.9068(3) 0.0149(9) Uani 1 1 d . . . . .
C3 C 0.9039(3) -0.0757(3) 0.8956(3) 0.0168(10) Uani 1 1 d . . . . .
C4 C 0.9665(3) -0.1339(3) 0.8679(3) 0.0180(10) Uani 1 1 d . . . . .
H4 H 0.9720 -0.1429 0.8094 0.022 Uiso 1 1 calc R U . . .
C5 C 1.0203(3) -0.1779(3) 0.9304(3) 0.0200(10) Uani 1 1 d . . . . .
H5 H 1.0637 -0.2186 0.9142 0.024 Uiso 1 1 calc R U . . .
C6 C 1.0130(3) -0.1644(3) 1.0168(3) 0.0212(11) Uani 1 1 d . . . . .
H6 H 1.0516 -0.1957 1.0577 0.025 Uiso 1 1 calc R U . . .
C7 C 0.9499(3) -0.1056(3) 1.0439(3) 0.0190(10) Uani 1 1 d . . . . .
H7 H 0.9446 -0.0957 1.1023 0.023 Uiso 1 1 calc R U . . .
C8 C 0.8956(3) -0.0625(3) 0.9808(3) 0.0161(10) Uani 1 1 d . . . . .
C10 C 0.8161(3) -0.0138(3) 0.7612(3) 0.0149(9) Uani 1 1 d . . . . .
H10A H 0.7798 -0.0672 0.7414 0.018 Uiso 1 1 calc R U . . .
H10B H 0.8685 -0.0131 0.7304 0.018 Uiso 1 1 calc R U . . .
C11 C 0.7648(3) 0.0751(3) 0.7443(3) 0.0163(10) Uani 1 1 d . . . . .
C12 C 0.8022(3) 0.1580(3) 0.7818(3) 0.0161(9) Uani 1 1 d . . . . .
H12 H 0.8621 0.1489 0.8110 0.019 Uiso 1 1 calc R U . . .
C13 C 0.7917(3) 0.2456(3) 0.7372(3) 0.0181(10) Uani 1 1 d . . . . .
C15 C 0.7101(3) 0.1686(3) 0.6196(3) 0.0174(10) Uani 1 1 d . . . . .
C16 C 0.6703(3) 0.1809(3) 0.5391(3) 0.0232(11) Uani 1 1 d . . . . .
H16 H 0.6649 0.2409 0.5156 0.028 Uiso 1 1 calc R U . . .
C17 C 0.6377(3) 0.1060(4) 0.4916(3) 0.0239(11) Uani 1 1 d . . . . .
C18 C 0.6457(4) 0.0180(4) 0.5280(3) 0.0233(11) Uani 1 1 d . . . . .
C19 C 0.6866(3) 0.0074(3) 0.6091(3) 0.0192(10) Uani 1 1 d . . . . .
H19 H 0.6927 -0.0527 0.6324 0.023 Uiso 1 1 calc R U . . .
C20 C 0.7193(3) 0.0819(3) 0.6580(3) 0.0164(10) Uani 1 1 d . . . . .
C22 C 0.5946(4) 0.1198(4) 0.4018(4) 0.0361(14) Uani 1 1 d . . . . .
H22A H 0.5336 0.1006 0.3988 0.054 Uiso 1 1 calc R U . . .
H22B H 0.6248 0.0827 0.3624 0.054 Uiso 1 1 calc R U . . .
H22C H 0.5976 0.1848 0.3864 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6112(4) -0.0659(4) 0.4784(4) 0.0295(13) Uani 1 1 d . . . . .
H23A H 0.5481 -0.0604 0.4652 0.044 Uiso 1 1 calc R U . . .
H23B H 0.6246 -0.1213 0.5125 0.044 Uiso 1 1 calc R U . . .
H23C H 0.6386 -0.0702 0.4256 0.044 Uiso 1 1 calc R U . . .
C24 C 0.7961(3) 0.0266(3) 1.0655(3) 0.0175(10) Uani 1 1 d . . . . .
H24A H 0.7493 0.0728 1.0541 0.021 Uiso 1 1 calc R U . . .
H24B H 0.8446 0.0562 1.1013 0.021 Uiso 1 1 calc R U . . .
C25 C 0.7618(3) -0.0539(3) 1.1138(3) 0.0204(10) Uani 1 1 d . . . . .
C26 C 0.7281(3) -0.1327(3) 1.0730(3) 0.0217(11) Uani 1 1 d . . . . .
H26 H 0.7243 -0.1366 1.0129 0.026 Uiso 1 1 calc R U . . .
C27 C 0.6997(4) -0.2059(4) 1.1195(4) 0.0270(12) Uani 1 1 d . . . . .
H27 H 0.6778 -0.2596 1.0908 0.032 Uiso 1 1 calc R U . . .
C28 C 0.7030(4) -0.2015(4) 1.2074(4) 0.0303(13) Uani 1 1 d . . . . .
C29 C 0.7355(4) -0.1220(4) 1.2474(4) 0.0314(13) Uani 1 1 d . . . . .
H29 H 0.7375 -0.1172 1.3074 0.038 Uiso 1 1 calc R U . . .
C30 C 0.7648(4) -0.0495(4) 1.2018(3) 0.0281(12) Uani 1 1 d . . . . .
H30 H 0.7873 0.0039 1.2307 0.034 Uiso 1 1 calc R U . . .
C31 C 0.6718(5) -0.2812(5) 1.2569(5) 0.0472(18) Uani 1 1 d . . . . .
H31A H 0.6915 -0.2732 1.3172 0.071 Uiso 1 1 calc R U . . .
H31B H 0.6956 -0.3387 1.2366 0.071 Uiso 1 1 calc R U . . .
H31C H 0.6082 -0.2837 1.2490 0.071 Uiso 1 1 calc R U . . .
C32 C 0.5956(3) 0.2203(3) 0.8419(3) 0.0190(10) Uani 1 1 d . . . . .
H32 H 0.6183 0.2840 0.8356 0.023 Uiso 1 1 calc R U . . .
C33 C 0.5879(3) 0.1701(3) 0.7678(3) 0.0197(10) Uani 1 1 d . . . . .
H33 H 0.6067 0.2042 0.7181 0.024 Uiso 1 1 calc R U . . .
C34 C 0.5181(3) 0.0982(3) 0.7441(4) 0.0249(11) Uani 1 1 d . . . . .
H34A H 0.5039 0.0984 0.6817 0.030 Uiso 1 1 calc R U . . .
H34B H 0.4648 0.1156 0.7698 0.030 Uiso 1 1 calc R U . . .
C35 C 0.5444(3) 0.0002(4) 0.7726(4) 0.0251(11) Uani 1 1 d . . . . .
H35A H 0.4919 -0.0335 0.7859 0.030 Uiso 1 1 calc R U . . .
H35B H 0.5682 -0.0321 0.7252 0.030 Uiso 1 1 calc R U . . .
C36 C 0.6114(3) -0.0021(3) 0.8498(3) 0.0199(11) Uani 1 1 d . . . . .
H36 H 0.6401 -0.0633 0.8599 0.024 Uiso 1 1 calc R U . . .
C37 C 0.6025(3) 0.0484(3) 0.9259(3) 0.0205(10) Uani 1 1 d . . . . .
H37 H 0.6263 0.0161 0.9790 0.025 Uiso 1 1 calc R U . . .
C38 C 0.5242(3) 0.1085(4) 0.9361(3) 0.0234(11) Uani 1 1 d . . . . .
H38A H 0.5099 0.1043 0.9953 0.028 Uiso 1 1 calc R U . . .
H38B H 0.4737 0.0852 0.8986 0.028 Uiso 1 1 calc R U . . .
C39 C 0.5402(3) 0.2094(3) 0.9144(3) 0.0229(11) Uani 1 1 d . . . . .
H39A H 0.4835 0.2400 0.8991 0.027 Uiso 1 1 calc R U . . .
H39B H 0.5691 0.2407 0.9652 0.027 Uiso 1 1 calc R U . . .
C40 C 0.9949(5) 0.7421(5) 0.3196(4) 0.0461(17) Uani 1 1 d . . . . .
H40 H 1.0224 0.6984 0.2818 0.055 Uiso 1 1 calc R U . . .
N2 N 0.8412(3) -0.0208(3) 0.8521(2) 0.0152(8) Uani 1 1 d . . . . .
N9 N 0.8264(3) -0.0014(3) 0.9856(2) 0.0158(8) Uani 1 1 d . . . . .
O14 O 0.7397(2) 0.2493(2) 0.6622(2) 0.0196(7) Uani 1 1 d . . . . .
O21 O 0.8265(2) 0.3170(2) 0.7621(2) 0.0228(8) Uani 1 1 d . . . . .
Cl1 Cl 0.75408(8) 0.22359(8) 0.96936(8) 0.0203(2) Uani 1 1 d . . . . .
Cl2 Cl 0.97218(15) 0.8447(2) 0.26497(15) 0.0845(8) Uani 1 1 d . . . . .
Cl3 Cl 1.06941(11) 0.76464(13) 0.41012(10) 0.0448(4) Uani 1 1 d . . . . .
Cl4 Cl 0.89978(11) 0.69272(16) 0.34882(13) 0.0579(5) Uani 1 1 d . . . . .
Ir1 Ir 0.70077(2) 0.11093(2) 0.85666(2) 0.01423(6) 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
N9 C1 N2 106.3(4) . . ?
N9 C1 Ir1 136.3(4) . . ?
N2 C1 Ir1 117.4(3) . . ?
C8 C3 N2 105.9(4) . . ?
C8 C3 C4 122.2(4) . . ?
N2 C3 C4 131.9(5) . . ?
C5 C4 C3 116.2(5) . . ?
C5 C4 H4 121.9 . . ?
C3 C4 H4 121.9 . . ?
C4 C5 C6 122.1(5) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C6 116.4(5) . . ?
C8 C7 H7 121.8 . . ?
C6 C7 H7 121.8 . . ?
C3 C8 C7 122.0(5) . . ?
C3 C8 N9 107.0(4) . . ?
C7 C8 N9 131.1(4) . . ?
N2 C10 C11 108.2(4) . . ?
N2 C10 H10A 110.1 . . ?
C11 C10 H10A 110.1 . . ?
N2 C10 H10B 110.1 . . ?
C11 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C12 C11 C20 117.3(4) . . ?
C12 C11 C10 117.3(4) . . ?
C20 C11 C10 114.1(4) . . ?
C12 C11 Ir1 70.2(3) . . ?
C20 C11 Ir1 121.7(3) . . ?
C10 C11 Ir1 109.3(3) . . ?
C11 C12 C13 120.9(4) . . ?
C11 C12 Ir1 71.3(3) . . ?
C13 C12 Ir1 119.4(3) . . ?
C11 C12 H12 113.0 . . ?
C13 C12 H12 113.0 . . ?
Ir1 C12 H12 113.0 . . ?
O21 C13 O14 116.7(4) . . ?
O21 C13 C12 124.5(5) . . ?
O14 C13 C12 118.8(4) . . ?
C16 C15 C20 122.5(4) . . ?
C16 C15 O14 115.5(4) . . ?
C20 C15 O14 122.0(4) . . ?
C15 C16 C17 120.4(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 118.7(5) . . ?
C16 C17 C22 120.2(5) . . ?
C18 C17 C22 121.1(5) . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 C23 119.6(5) . . ?
C17 C18 C23 120.6(5) . . ?
C18 C19 C20 122.3(5) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C19 C20 C15 116.3(4) . . ?
C19 C20 C11 124.9(4) . . ?
C15 C20 C11 118.7(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N9 C24 C25 112.5(4) . . ?
N9 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
N9 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C30 118.3(5) . . ?
C26 C25 C24 122.2(5) . . ?
C30 C25 C24 119.5(5) . . ?
C25 C26 C27 120.5(5) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 121.1(5) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C28 C27 118.0(5) . . ?
C29 C28 C31 121.5(6) . . ?
C27 C28 C31 120.5(6) . . ?
C30 C29 C28 121.2(5) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C25 120.8(5) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C39 126.0(5) . . ?
C33 C32 Ir1 73.4(3) . . ?
C39 C32 Ir1 107.9(3) . . ?
C33 C32 H32 113.9 . . ?
C39 C32 H32 113.9 . . ?
Ir1 C32 H32 113.9 . . ?
C32 C33 C34 124.8(5) . . ?
C32 C33 Ir1 71.5(3) . . ?
C34 C33 Ir1 111.6(3) . . ?
C32 C33 H33 113.8 . . ?
C34 C33 H33 113.8 . . ?
Ir1 C33 H33 113.8 . . ?
C33 C34 C35 113.9(4) . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 113.3(4) . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 123.3(4) . . ?
C37 C36 Ir1 71.5(3) . . ?
C35 C36 Ir1 113.9(3) . . ?
C37 C36 H36 113.7 . . ?
C35 C36 H36 113.7 . . ?
Ir1 C36 H36 113.7 . . ?
C36 C37 C38 122.3(5) . . ?
C36 C37 Ir1 69.7(3) . . ?
C38 C37 Ir1 115.0(3) . . ?
C36 C37 H37 114.1 . . ?
C38 C37 H37 114.1 . . ?
Ir1 C37 H37 114.1 . . ?
C37 C38 C39 112.3(4) . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C32 C39 C38 112.8(4) . . ?
C32 C39 H39A 109.0 . . ?
C38 C39 H39A 109.0 . . ?
C32 C39 H39B 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
Cl2 C40 Cl4 110.7(4) . . ?
Cl2 C40 Cl3 108.9(4) . . ?
Cl4 C40 Cl3 110.9(4) . . ?
Cl2 C40 H40 108.8 . . ?
Cl4 C40 H40 108.8 . . ?
Cl3 C40 H40 108.8 . . ?
C1 N2 C3 110.9(4) . . ?
C1 N2 C10 119.5(4) . . ?
C3 N2 C10 129.3(4) . . ?
C1 N9 C8 109.9(4) . . ?
C1 N9 C24 127.2(4) . . ?
C8 N9 C24 122.9(4) . . ?
C13 O14 C15 121.2(4) . . ?
C1 Ir1 C36 88.53(19) . . ?
C1 Ir1 C37 92.91(19) . . ?
C36 Ir1 C37 38.81(19) . . ?
C1 Ir1 C12 83.30(18) . . ?
C36 Ir1 C12 135.41(18) . . ?
C37 Ir1 C12 173.46(18) . . ?
C1 Ir1 C11 78.82(19) . . ?
C36 Ir1 C11 96.91(18) . . ?
C37 Ir1 C11 135.53(18) . . ?
C12 Ir1 C11 38.50(17) . . ?
C1 Ir1 C32 162.58(19) . . ?
C36 Ir1 C32 94.66(18) . . ?
C37 Ir1 C32 79.21(18) . . ?
C12 Ir1 C32 105.86(18) . . ?
C11 Ir1 C32 117.64(18) . . ?
C1 Ir1 C33 161.00(18) . . ?
C36 Ir1 C33 79.15(19) . . ?
C37 Ir1 C33 86.53(19) . . ?
C12 Ir1 C33 95.31(18) . . ?
C11 Ir1 C33 88.28(18) . . ?
C32 Ir1 C33 35.16(17) . . ?
C1 Ir1 Cl1 87.51(13) . . ?
C36 Ir1 Cl1 134.56(14) . . ?
C37 Ir1 Cl1 96.26(14) . . ?
C12 Ir1 Cl1 88.92(13) . . ?
C11 Ir1 Cl1 126.45(13) . . ?
C32 Ir1 Cl1 78.05(13) . . ?
C33 Ir1 Cl1 111.45(13) . . ?
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
C1 N9 1.351(6) . ?
C1 N2 1.363(6) . ?
C1 Ir1 2.010(5) . ?
C3 C8 1.384(7) . ?
C3 N2 1.385(6) . ?
C3 C4 1.391(7) . ?
C4 C5 1.382(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.399(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(7) . ?
C7 H7 0.9500 . ?
C8 N9 1.399(6) . ?
C10 N2 1.455(6) . ?
C10 C11 1.525(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.439(6) . ?
C11 C20 1.476(7) . ?
C11 Ir1 2.191(5) . ?
C12 C13 1.458(7) . ?
C12 Ir1 2.175(5) . ?
C12 H12 1.0000 . ?
C13 O21 1.216(6) . ?
C13 O14 1.366(6) . ?
C15 C16 1.370(7) . ?
C15 C20 1.401(6) . ?
C15 O14 1.406(6) . ?
C16 C17 1.389(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(7) . ?
C17 C22 1.520(7) . ?
C18 C19 1.381(7) . ?
C18 C23 1.518(7) . ?
C19 C20 1.396(7) . ?
C19 H19 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N9 1.456(6) . ?
C24 C25 1.524(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.391(7) . ?
C25 C30 1.392(7) . ?
C26 C27 1.392(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(8) . ?
C28 C31 1.508(7) . ?
C29 C30 1.383(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.378(7) . ?
C32 C39 1.512(7) . ?
C32 Ir1 2.269(5) . ?
C32 H32 1.0000 . ?
C33 C34 1.522(7) . ?
C33 Ir1 2.293(5) . ?
C33 H33 1.0000 . ?
C34 C35 1.537(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.519(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.432(7) . ?
C36 Ir1 2.143(5) . ?
C36 H36 1.0000 . ?
C37 C38 1.515(7) . ?
C37 Ir1 2.166(5) . ?
C37 H37 1.0000 . ?
C38 C39 1.535(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 Cl2 1.743(7) . ?
C40 Cl4 1.743(7) . ?
C40 Cl3 1.774(7) . ?
C40 H40 1.0000 . ?
Cl1 Ir1 2.4999(12) . ?
