#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:17:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179718 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/20/7002000.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_7002000
loop_
_publ_author_name
'Binobaid, Abeer'
'Iglesias, Manuel'
'Beetstra, Dirk J.'
'Kariuki, Benson'
'Dervisi, Athanasia'
'Fallis, Ian A.'
'Cavell, Kingsley J.'
_publ_section_title
;
 Expanded ring and functionalised expanded ring N-heterocyclic carbenes
 as ligands in catalysis
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7099
_journal_paper_doi               10.1039/b909834h
_journal_year                    2009
_chemical_formula_moiety         'C31 H42 Cl Ir N2 O'
_chemical_formula_sum            'C31 H42 Cl Ir N2 O'
_chemical_formula_weight         686.32
_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                 116.7360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4350(3)
_cell_length_b                   10.4170(2)
_cell_length_c                   17.6770(4)
_cell_measurement_reflns_used    5700
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.34
_cell_volume                     2867.27(10)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'cOLLECT,Nonius BV, 1997-2001'
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXs-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD scans'
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10761
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    4.776
_exptl_absorpt_correction_T_max  0.4802
_exptl_absorpt_correction_T_min  0.4485
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.854
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+4.9239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                5700
_reflns_number_total             6537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909834h.txt
_cod_data_source_block           kjc0846
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2867.26(10)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7002000
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
C1 C 0.5659(2) 0.1869(3) 0.77060(19) 0.0108(7) Uani 1 1 d . . .
C2 C 0.6458(2) 0.3707(3) 0.7513(3) 0.0234(9) Uani 1 1 d . . .
H2A H 0.6971 0.3832 0.8063 0.028 Uiso 1 1 calc R . .
H2B H 0.6280 0.4554 0.7234 0.028 Uiso 1 1 calc R . .
C3 C 0.6667(3) 0.2813(4) 0.6962(2) 0.0229(8) Uani 1 1 d . . .
H3A H 0.7150 0.3162 0.6876 0.027 Uiso 1 1 calc R . .
H3B H 0.6163 0.2724 0.6401 0.027 Uiso 1 1 calc R . .
C4 C 0.6908(2) 0.1516(3) 0.7395(2) 0.0201(8) Uani 1 1 d . . .
H4A H 0.6965 0.0880 0.7006 0.024 Uiso 1 1 calc R . .
H4B H 0.7468 0.1579 0.7906 0.024 Uiso 1 1 calc R . .
C5 C 0.5231(2) 0.4023(3) 0.7835(2) 0.0124(7) Uani 1 1 d . . .
C6 C 0.5526(2) 0.4459(3) 0.8665(2) 0.0167(7) Uani 1 1 d . . .
C7 C 0.5024(2) 0.5288(3) 0.8873(2) 0.0186(8) Uani 1 1 d . . .
H7 H 0.5212 0.5562 0.9442 0.022 Uiso 1 1 calc R . .
C8 C 0.4238(2) 0.5712(3) 0.8232(2) 0.0200(8) Uani 1 1 d . . .
H8 H 0.3892 0.6280 0.8367 0.024 Uiso 1 1 calc R . .
C9 C 0.3962(2) 0.5313(4) 0.7406(2) 0.0211(8) Uani 1 1 d . . .
H9 H 0.3429 0.5613 0.6975 0.025 Uiso 1 1 calc R . .
C10 C 0.4459(2) 0.4475(3) 0.7202(2) 0.0175(7) Uani 1 1 d . . .
H10 H 0.4273 0.4212 0.6631 0.021 Uiso 1 1 calc R . .
C11 C 0.6630(3) 0.4384(5) 1.0095(2) 0.0328(10) Uani 1 1 d . . .
H11A H 0.6655 0.5323 1.0137 0.049 Uiso 1 1 calc R . .
H11B H 0.7206 0.4028 1.0427 0.049 Uiso 1 1 calc R . .
H11C H 0.6243 0.4056 1.0315 0.049 Uiso 1 1 calc R . .
C12 C 0.6343(2) -0.0222(3) 0.7940(2) 0.0141(7) Uani 1 1 d . . .
C13 C 0.5900(2) -0.1228(3) 0.7388(2) 0.0173(7) Uani 1 1 d . . .
C14 C 0.6022(2) -0.2467(3) 0.7723(2) 0.0209(8) Uani 1 1 d . . .
H14 H 0.5721 -0.3162 0.7363 0.025 Uiso 1 1 calc R . .
C15 C 0.6569(2) -0.2709(3) 0.8565(2) 0.0205(8) Uani 1 1 d . . .
H15 H 0.6636 -0.3559 0.8780 0.025 Uiso 1 1 calc R . .
C16 C 0.7021(2) -0.1701(3) 0.9095(2) 0.0184(8) Uani 1 1 d . . .
H16 H 0.7408 -0.1873 0.9669 0.022 Uiso 1 1 calc R . .
C17 C 0.6917(2) -0.0447(3) 0.8798(2) 0.0139(7) Uani 1 1 d . . .
C18 C 0.5327(2) -0.1019(4) 0.6447(2) 0.0246(9) Uani 1 1 d . . .
H18 H 0.5227 -0.0075 0.6349 0.029 Uiso 1 1 calc R . .
C19 C 0.5780(3) -0.1489(5) 0.5930(3) 0.0438(13) Uani 1 1 d . . .
H19A H 0.6328 -0.1038 0.6115 0.066 Uiso 1 1 calc R . .
H19B H 0.5416 -0.1317 0.5328 0.066 Uiso 1 1 calc R . .
H19C H 0.5885 -0.2415 0.6015 0.066 Uiso 1 1 calc R . .
C20 C 0.4453(3) -0.1672(4) 0.6150(3) 0.0400(12) Uani 1 1 d . . .
H20A H 0.4532 -0.2605 0.6205 0.060 Uiso 1 1 calc R . .
H20B H 0.4086 -0.1451 0.5556 0.060 Uiso 1 1 calc R . .
H20C H 0.4182 -0.1378 0.6499 0.060 Uiso 1 1 calc R . .
C21 C 0.7455(2) 0.0613(3) 0.9393(2) 0.0169(7) Uani 1 1 d . . .
H21 H 0.7283 0.1447 0.9081 0.020 Uiso 1 1 calc R . .
C22 C 0.7310(2) 0.0718(4) 1.0189(2) 0.0218(8) Uani 1 1 d . . .
H22A H 0.6709 0.0939 1.0021 0.033 Uiso 1 1 calc R . .
H22B H 0.7685 0.1387 1.0563 0.033 Uiso 1 1 calc R . .
H22C H 0.7445 -0.0107 1.0488 0.033 Uiso 1 1 calc R . .
C23 C 0.8418(2) 0.0403(4) 0.9663(2) 0.0214(8) Uani 1 1 d . . .
H23A H 0.8609 -0.0383 1.0001 0.032 Uiso 1 1 calc R . .
H23B H 0.8745 0.1136 1.0001 0.032 Uiso 1 1 calc R . .
H23C H 0.8510 0.0322 0.9158 0.032 Uiso 1 1 calc R . .
C24 C 0.4973(2) 0.0248(3) 0.8786(2) 0.0131(7) Uani 1 1 d . . .
H24 H 0.5467 0.0078 0.8706 0.016 Uiso 1 1 calc R . .
C25 C 0.4832(2) 0.1538(3) 0.8946(2) 0.0147(7) Uani 1 1 d . . .
H25 H 0.5224 0.2177 0.8953 0.018 Uiso 1 1 calc R . .
C26 C 0.4078(2) 0.1945(4) 0.9108(2) 0.0250(9) Uani 1 1 d . . .
H26A H 0.3944 0.1242 0.9407 0.030 Uiso 1 1 calc R . .
H26B H 0.4250 0.2705 0.9485 0.030 Uiso 1 1 calc R . .
C27 C 0.3285(2) 0.2267(5) 0.8316(2) 0.0310(10) Uani 1 1 d . . .
H27A H 0.3268 0.3205 0.8223 0.037 Uiso 1 1 calc R . .
H27B H 0.2776 0.2036 0.8397 0.037 Uiso 1 1 calc R . .
C28 C 0.3225(2) 0.1587(4) 0.7528(2) 0.0184(8) Uani 1 1 d . . .
H28 H 0.3110 0.2110 0.7049 0.022 Uiso 1 1 calc R . .
C29 C 0.3322(2) 0.0283(4) 0.7440(2) 0.0174(8) Uani 1 1 d . . .
H29 H 0.3292 -0.0020 0.6921 0.021 Uiso 1 1 calc R . .
C30 C 0.3472(2) -0.0677(4) 0.8133(3) 0.0311(10) Uani 1 1 d . . .
H30A H 0.3170 -0.0381 0.8461 0.037 Uiso 1 1 calc R . .
H30B H 0.3219 -0.1511 0.7872 0.037 Uiso 1 1 calc R . .
C31 C 0.4407(2) -0.0872(4) 0.8732(2) 0.0246(9) Uani 1 1 d . . .
H31A H 0.4462 -0.1049 0.9305 0.030 Uiso 1 1 calc R . .
H31B H 0.4616 -0.1639 0.8549 0.030 Uiso 1 1 calc R . .
N1 N 0.57595(17) 0.3140(3) 0.76475(18) 0.0130(6) Uani 1 1 d . . .
N2 N 0.62410(17) 0.1089(3) 0.76372(17) 0.0122(6) Uani 1 1 d . . .
O1 O 0.63190(15) 0.4014(3) 0.92321(15) 0.0205(6) Uani 1 1 d . . .
Cl1 Cl 0.39577(5) 0.15898(8) 0.61540(5) 0.01629(17) Uani 1 1 d . . .
Ir1 Ir 0.450242(7) 0.129114(12) 0.764543(7) 0.01001(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'
Ir Ir -1.4442 7.9887 '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'
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 C1 N2 117.2(3) . . ?
N1 C1 Ir1 116.2(2) . . ?
N2 C1 Ir1 125.4(2) . . ?
N1 C2 C3 108.4(3) . . ?
N1 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C2 C3 C4 108.5(3) . . ?
C2 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
N2 C4 C3 109.8(3) . . ?
N2 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C10 C5 C6 120.1(3) . . ?
C10 C5 N1 121.2(3) . . ?
C6 C5 N1 118.6(3) . . ?
O1 C6 C7 124.2(3) . . ?
O1 C6 C5 115.6(3) . . ?
C7 C6 C5 120.2(3) . . ?
C6 C7 C8 118.9(3) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C5 119.7(3) . . ?
C9 C10 H10 120.1 . . ?
C5 C10 H10 120.1 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 121.8(3) . . ?
C13 C12 N2 120.6(3) . . ?
C17 C12 N2 117.6(3) . . ?
C14 C13 C12 117.7(3) . . ?
C14 C13 C18 119.7(3) . . ?
C12 C13 C18 122.6(3) . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C12 118.1(3) . . ?
C16 C17 C21 119.1(3) . . ?
C12 C17 C21 122.8(3) . . ?
C13 C18 C20 112.0(3) . . ?
C13 C18 C19 110.2(3) . . ?
C20 C18 C19 110.7(4) . . ?
C13 C18 H18 108.0 . . ?
C20 C18 H18 108.0 . . ?
C19 C18 H18 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C23 111.0(3) . . ?
C17 C21 C22 112.2(3) . . ?
C23 C21 C22 109.3(3) . . ?
C17 C21 H21 108.1 . . ?
C23 C21 H21 108.1 . . ?
C22 C21 H21 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C31 125.5(3) . . ?
C25 C24 Ir1 70.99(19) . . ?
C31 C24 Ir1 112.2(2) . . ?
C25 C24 H24 117.3 . . ?
C31 C24 H24 117.3 . . ?
Ir1 C24 H24 86.7 . . ?
C24 C25 C26 122.9(3) . . ?
C24 C25 Ir1 69.82(18) . . ?
C26 C25 Ir1 113.7(2) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
Ir1 C25 H25 86.6 . . ?
C27 C26 C25 113.5(3) . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C28 113.9(3) . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 C27 126.6(4) . . ?
C29 C28 Ir1 72.5(2) . . ?
C27 C28 Ir1 109.6(2) . . ?
C29 C28 H28 116.7 . . ?
C27 C28 H28 116.7 . . ?
Ir1 C28 H28 87.8 . . ?
C28 C29 C30 122.9(4) . . ?
C28 C29 Ir1 70.40(19) . . ?
C30 C29 Ir1 112.1(2) . . ?
C28 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
Ir1 C29 H29 87.6 . . ?
C31 C30 C29 113.4(3) . . ?
C31 C30 H30A 108.9 . . ?
C29 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C24 C31 C30 114.3(3) . . ?
C24 C31 H31A 108.7 . . ?
C30 C31 H31A 108.7 . . ?
C24 C31 H31B 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C1 N1 C5 119.4(3) . . ?
C1 N1 C2 123.8(3) . . ?
C5 N1 C2 116.3(3) . . ?
C1 N2 C12 120.5(3) . . ?
C1 N2 C4 124.6(3) . . ?
C12 N2 C4 114.1(3) . . ?
C6 O1 C11 117.7(3) . . ?
C1 Ir1 C24 98.65(13) . . ?
C1 Ir1 C25 97.30(13) . . ?
C24 Ir1 C25 39.19(13) . . ?
C1 Ir1 C28 154.75(14) . . ?
C24 Ir1 C28 96.08(14) . . ?
C25 Ir1 C28 81.46(13) . . ?
C1 Ir1 C29 166.73(14) . . ?
C24 Ir1 C29 80.99(13) . . ?
C25 Ir1 C29 90.76(13) . . ?
C28 Ir1 C29 37.10(14) . . ?
C1 Ir1 Cl1 85.02(9) . . ?
C24 Ir1 Cl1 156.26(10) . . ?
C25 Ir1 Cl1 163.99(10) . . ?
C28 Ir1 Cl1 89.70(10) . . ?
C29 Ir1 Cl1 90.14(9) . . ?
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 N1 1.346(4) . ?
C1 N2 1.348(4) . ?
C1 Ir1 2.060(3) . ?
C2 N1 1.467(4) . ?
C2 C3 1.506(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.516(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.478(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.391(5) . ?
C5 C6 1.393(5) . ?
C5 N1 1.442(4) . ?
C6 O1 1.373(4) . ?
C6 C7 1.393(5) . ?
C7 C8 1.400(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 O1 1.423(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.403(5) . ?
C12 C17 1.410(5) . ?
C12 N2 1.449(4) . ?
C13 C14 1.396(5) . ?
C13 C18 1.522(5) . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(5) . ?
C16 H16 0.9500 . ?
C17 C21 1.523(5) . ?
C18 C20 1.530(6) . ?
C18 C19 1.533(6) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.539(5) . ?
C21 C22 1.542(5) . ?
C21 H21 1.0000 . ?
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 C25 1.417(5) . ?
C24 C31 1.503(5) . ?
C24 Ir1 2.104(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.525(5) . ?
C25 Ir1 2.120(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.498(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.524(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.386(5) . ?
C28 Ir1 2.164(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.511(5) . ?
C29 Ir1 2.191(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.505(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
Cl1 Ir1 2.3867(8) . ?
