#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/32/7103214.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_7103214
loop_
_publ_author_name
'Meng, Xia'
'Tang, Guang-Rong'
'Jin, Guo-Xin'
_publ_section_title
;
 Vinyl and ring-opening metathesis polymerization of norbornene with
 novel half-sandwich iridium(III) complexes bearing hydroxyindanimine
 ligands.
;
_journal_issue                   27
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3178
_journal_page_last               3180
_journal_paper_doi               10.1039/b803382j
_journal_year                    2008
_chemical_formula_sum            'C32.5 H42.5 Cl Ir N O'
_chemical_formula_weight         690.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.526(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.612(12)
_cell_length_b                   23.534(14)
_cell_length_c                   14.195(9)
_cell_measurement_reflns_used    1012
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.009
_cell_measurement_theta_min      2.830
_cell_volume                     6045(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29594
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        5.70
_exptl_absorpt_coefficient_mu    4.530
_exptl_absorpt_correction_T_max  0.5498
_exptl_absorpt_correction_T_min  0.4644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2772
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.386
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         13144
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0437P)²+9.4472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                10339
_reflns_number_total             13144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803382j.txt
_cod_data_source_block           f71127d
_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_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C32.50 H42.50 Cl Ir N O'
_cod_database_code               7103214
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.282641(11) 0.349354(8) 1.042889(15) 0.03736(6) Uani 1 1 d . . .
Cl1 Cl 0.26124(11) 0.26453(7) 0.94385(13) 0.0655(4) Uani 1 1 d . . .
N1 N 0.1805(2) 0.37445(18) 0.9549(3) 0.0377(9) Uani 1 1 d . . .
O1 O 0.33341(19) 0.38263(16) 0.9390(3) 0.0435(8) Uani 1 1 d . . .
C1 C 0.3028(3) 0.3907(2) 0.8469(4) 0.0368(11) Uani 1 1 d . . .
C2 C 0.3472(3) 0.4038(2) 0.7796(4) 0.0424(12) Uani 1 1 d . . .
C3 C 0.3116(3) 0.4114(3) 0.6836(4) 0.0519(14) Uani 1 1 d . . .
H3 H 0.3409 0.4195 0.6405 0.062 Uiso 1 1 calc R . .
C4 C 0.2353(4) 0.4081(3) 0.6456(4) 0.0565(15) Uani 1 1 d . . .
C5 C 0.1929(3) 0.3975(2) 0.7107(4) 0.0448(12) Uani 1 1 d . . .
C6 C 0.2266(3) 0.3897(2) 0.8098(4) 0.0399(12) Uani 1 1 d . . .
C7 C 0.1704(3) 0.3851(2) 0.8637(4) 0.0381(11) Uani 1 1 d . . .
C8 C 0.0959(3) 0.3972(3) 0.7946(4) 0.0504(14) Uani 1 1 d . . .
H8A H 0.0791 0.4352 0.8046 0.061 Uiso 1 1 calc R . .
H8B H 0.0590 0.3701 0.8042 0.061 Uiso 1 1 calc R . .
C9 C 0.1100(3) 0.3912(3) 0.6925(4) 0.0499(14) Uani 1 1 d . . .
H9 H 0.0853 0.4219 0.6505 0.060 Uiso 1 1 calc R . .
C10 C 0.4318(3) 0.4092(3) 0.8151(5) 0.0514(14) Uani 1 1 d . . .
C11 C 0.4637(4) 0.3541(3) 0.8616(6) 0.077(2) Uani 1 1 d . . .
H11A H 0.4410 0.3448 0.9138 0.116 Uiso 1 1 calc R . .
H11B H 0.5161 0.3583 0.8864 0.116 Uiso 1 1 calc R . .
H11C H 0.4544 0.3242 0.8142 0.116 Uiso 1 1 calc R . .
C12 C 0.4510(3) 0.4573(3) 0.8884(5) 0.0612(17) Uani 1 1 d . . .
H12A H 0.4306 0.4923 0.8589 0.092 Uiso 1 1 calc R . .
H12B H 0.5037 0.4608 0.9093 0.092 Uiso 1 1 calc R . .
H12C H 0.4307 0.4493 0.9433 0.092 Uiso 1 1 calc R . .
C13 C 0.4688(4) 0.4217(4) 0.7314(6) 0.090(3) Uani 1 1 d . . .
H13A H 0.4569 0.3921 0.6838 0.135 Uiso 1 1 calc R . .
H13B H 0.5215 0.4234 0.7559 0.135 Uiso 1 1 calc R . .
H13C H 0.4514 0.4575 0.7023 0.135 Uiso 1 1 calc R . .
C14 C 0.2036(5) 0.4144(4) 0.5381(5) 0.084(2) Uani 1 1 d . . .
H14A H 0.2070 0.3788 0.5065 0.126 Uiso 1 1 calc R . .
H14B H 0.2309 0.4428 0.5126 0.126 Uiso 1 1 calc R . .
H14C H 0.1527 0.4257 0.5268 0.126 Uiso 1 1 calc R . .
C15 C 0.0848(4) 0.3338(3) 0.6480(6) 0.072(2) Uani 1 1 d . . .
H15A H 0.1017 0.3290 0.5895 0.108 Uiso 1 1 calc R . .
H15B H 0.0319 0.3318 0.6333 0.108 Uiso 1 1 calc R . .
H15C H 0.1051 0.3042 0.6930 0.108 Uiso 1 1 calc R . .
C16 C 0.1156(3) 0.3734(2) 0.9937(4) 0.0416(12) Uani 1 1 d . . .
C17 C 0.0858(3) 0.3206(3) 1.0105(4) 0.0521(14) Uani 1 1 d . . .
H17 H 0.1083 0.2869 0.9984 0.063 Uiso 1 1 calc R . .
C18 C 0.0227(4) 0.3196(3) 1.0450(5) 0.0623(18) Uani 1 1 d . . .
H18 H 0.0017 0.2849 1.0550 0.075 Uiso 1 1 calc R . .
C19 C -0.0100(4) 0.3695(4) 1.0651(5) 0.068(2) Uani 1 1 d . . .
H19 H -0.0525 0.3683 1.0890 0.082 Uiso 1 1 calc R . .
C20 C 0.0201(4) 0.4201(3) 1.0499(5) 0.0636(18) Uani 1 1 d . . .
H20 H -0.0019 0.4536 1.0637 0.076 Uiso 1 1 calc R . .
C21 C 0.0833(3) 0.4226(3) 1.0141(4) 0.0525(14) Uani 1 1 d . . .
H21 H 0.1035 0.4575 1.0039 0.063 Uiso 1 1 calc R . .
C22 C 0.3054(4) 0.3019(3) 1.1752(5) 0.0621(18) Uani 1 1 d . . .
C23 C 0.3714(4) 0.3217(4) 1.1554(5) 0.075(2) Uani 1 1 d . . .
C24 C 0.3704(4) 0.3802(4) 1.1553(5) 0.080(3) Uani 1 1 d . . .
C25 C 0.3029(5) 0.3983(3) 1.1737(5) 0.072(2) Uani 1 1 d . . .
C26 C 0.2646(4) 0.3488(3) 1.1891(4) 0.0633(18) Uani 1 1 d . . .
C27 C 0.2871(7) 0.2409(4) 1.1889(7) 0.123(4) Uani 1 1 d U . .
H27A H 0.3092 0.2295 1.2541 0.185 Uiso 1 1 calc R . .
H27B H 0.3059 0.2176 1.1445 0.185 Uiso 1 1 calc R . .
H27C H 0.2345 0.2365 1.1767 0.185 Uiso 1 1 calc R . .
C28 C 0.4350(6) 0.2840(5) 1.1405(8) 0.139(4) Uani 1 1 d U . .
H28A H 0.4160 0.2475 1.1163 0.208 Uiso 1 1 calc R . .
H28B H 0.4704 0.2792 1.2011 0.208 Uiso 1 1 calc R . .
H28C H 0.4586 0.3016 1.0946 0.208 Uiso 1 1 calc R . .
C29 C 0.4313(6) 0.4194(5) 1.1402(8) 0.141(4) Uani 1 1 d U . .
H29A H 0.4117 0.4569 1.1253 0.211 Uiso 1 1 calc R . .
H29B H 0.4507 0.4055 1.0876 0.211 Uiso 1 1 calc R . .
H29C H 0.4701 0.4206 1.1982 0.211 Uiso 1 1 calc R . .
C30 C 0.2790(7) 0.4581(4) 1.1881(8) 0.133(4) Uani 1 1 d U . .
H30A H 0.2843 0.4651 1.2560 0.199 Uiso 1 1 calc R . .
H30B H 0.2283 0.4630 1.1547 0.199 Uiso 1 1 calc R . .
H30C H 0.3093 0.4843 1.1628 0.199 Uiso 1 1 calc R . .
C31 C 0.1961(5) 0.3465(5) 1.2262(7) 0.107(3) Uani 1 1 d U . .
H31A H 0.1667 0.3146 1.1981 0.161 Uiso 1 1 calc R . .
H31B H 0.1684 0.3809 1.2090 0.161 Uiso 1 1 calc R . .
H31C H 0.2092 0.3426 1.2954 0.161 Uiso 1 1 calc R . .
Ir2 Ir 0.248299(11) 0.795437(8) 0.935326(15) 0.03588(6) Uani 1 1 d . . .
Cl2 Cl 0.15456(10) 0.76541(8) 1.01652(13) 0.0670(4) Uani 1 1 d . . .
N2 N 0.1591(2) 0.80231(17) 0.8153(3) 0.0378(9) Uani 1 1 d . . .
O2 O 0.2550(2) 0.71059(14) 0.9035(3) 0.0443(9) Uani 1 1 d . . .
C32 C 0.2043(3) 0.6788(2) 0.8489(4) 0.0404(12) Uani 1 1 d . . .
C33 C 0.2109(3) 0.6178(2) 0.8514(4) 0.0480(13) Uani 1 1 d . . .
C34 C 0.1593(4) 0.5874(2) 0.7840(5) 0.0570(16) Uani 1 1 d . . .
H34 H 0.1650 0.5482 0.7839 0.068 Uiso 1 1 calc R . .
C35 C 0.1000(4) 0.6098(3) 0.7168(5) 0.0568(16) Uani 1 1 d . . .
C36 C 0.0905(3) 0.6678(2) 0.7190(4) 0.0457(13) Uani 1 1 d . . .
C37 C 0.1423(3) 0.7017(2) 0.7840(4) 0.0398(12) Uani 1 1 d . . .
C38 C 0.1239(3) 0.7602(2) 0.7676(4) 0.0386(11) Uani 1 1 d . . .
C39 C 0.0551(3) 0.7647(3) 0.6855(4) 0.0495(14) Uani 1 1 d . . .
H39A H 0.0664 0.7840 0.6304 0.059 Uiso 1 1 calc R . .
H39B H 0.0169 0.7859 0.7064 0.059 Uiso 1 1 calc R . .
C40 C 0.0292(3) 0.7043(3) 0.6582(5) 0.0519(14) Uani 1 1 d . . .
H40 H 0.0273 0.6981 0.5894 0.062 Uiso 1 1 calc R . .
C41 C 0.2745(4) 0.5892(2) 0.9238(5) 0.0575(16) Uani 1 1 d . . .
C42 C 0.2673(5) 0.5232(3) 0.9205(6) 0.084(2) Uani 1 1 d . . .
H42A H 0.2719 0.5097 0.8584 0.127 Uiso 1 1 calc R . .
H42B H 0.2200 0.5125 0.9307 0.127 Uiso 1 1 calc R . .
H42C H 0.3057 0.5069 0.9703 0.127 Uiso 1 1 calc R . .
C43 C 0.3480(4) 0.6042(3) 0.9008(6) 0.0689(19) Uani 1 1 d . . .
H43A H 0.3495 0.5890 0.8386 0.103 Uiso 1 1 calc R . .
H43B H 0.3876 0.5883 0.9494 0.103 Uiso 1 1 calc R . .
H43C H 0.3533 0.6448 0.9000 0.103 Uiso 1 1 calc R . .
C44 C 0.2730(5) 0.6071(3) 1.0278(5) 0.083(2) Uani 1 1 d . . .
H44A H 0.3149 0.5912 1.0726 0.124 Uiso 1 1 calc R . .
H44B H 0.2283 0.5936 1.0428 0.124 Uiso 1 1 calc R . .
H44C H 0.2748 0.6478 1.0326 0.124 Uiso 1 1 calc R . .
C45 C 0.0500(5) 0.5719(3) 0.6434(7) 0.090(3) Uani 1 1 d . . .
H45A H 0.0086 0.5602 0.6682 0.135 Uiso 1 1 calc R . .
H45B H 0.0770 0.5390 0.6313 0.135 Uiso 1 1 calc R . .
H45C H 0.0326 0.5925 0.5840 0.135 Uiso 1 1 calc R . .
C46 C -0.0464(4) 0.6923(4) 0.6768(6) 0.080(2) Uani 1 1 d . . .
H46A H -0.0598 0.6535 0.6602 0.120 Uiso 1 1 calc R . .
H46B H -0.0822 0.7172 0.6378 0.120 Uiso 1 1 calc R . .
H46C H -0.0450 0.6985 0.7440 0.120 Uiso 1 1 calc R . .
C47 C 0.1311(3) 0.8591(2) 0.7893(4) 0.0447(13) Uani 1 1 d . . .
C48 C 0.1037(3) 0.8894(2) 0.8562(5) 0.0534(15) Uani 1 1 d . . .
H48 H 0.1004 0.8729 0.9145 0.064 Uiso 1 1 calc R . .
C49 C 0.0807(4) 0.9458(3) 0.8344(6) 0.071(2) Uani 1 1 d . . .
H49 H 0.0625 0.9671 0.8788 0.085 Uiso 1 1 calc R . .
C50 C 0.0851(4) 0.9691(3) 0.7487(7) 0.078(2) Uani 1 1 d . . .
H50 H 0.0702 1.0066 0.7351 0.094 Uiso 1 1 calc R . .
C51 C 0.1107(4) 0.9390(3) 0.6833(6) 0.072(2) Uani 1 1 d . . .
H51 H 0.1126 0.9557 0.6245 0.087 Uiso 1 1 calc R . .
C52 C 0.1345(3) 0.8827(3) 0.7018(5) 0.0579(16) Uani 1 1 d . . .
H52 H 0.1521 0.8619 0.6562 0.070 Uiso 1 1 calc R . .
C53 C 0.3615(4) 0.7969(3) 1.0109(7) 0.077(2) Uani 1 1 d . . .
C54 C 0.3519(4) 0.8254(4) 0.9209(6) 0.080(3) Uani 1 1 d . . .
C55 C 0.3066(4) 0.8736(3) 0.9290(6) 0.075(2) Uani 1 1 d . . .
C56 C 0.2876(4) 0.8704(3) 1.0174(6) 0.070(2) Uani 1 1 d . . .
C57 C 0.3226(5) 0.8246(4) 1.0667(6) 0.082(2) Uani 1 1 d . . .
C58 C 0.4087(6) 0.7450(4) 1.0396(10) 0.136(4) Uani 1 1 d U . .
H58A H 0.4512 0.7548 1.0898 0.204 Uiso 1 1 calc R . .
H58B H 0.4245 0.7308 0.9844 0.204 Uiso 1 1 calc R . .
H58C H 0.3806 0.7163 1.0631 0.204 Uiso 1 1 calc R . .
C59 C 0.3904(7) 0.8116(6) 0.8422(10) 0.155(5) Uani 1 1 d U . .
H59A H 0.4399 0.8261 0.8592 0.232 Uiso 1 1 calc R . .
H59B H 0.3642 0.8287 0.7826 0.232 Uiso 1 1 calc R . .
H59C H 0.3917 0.7711 0.8342 0.232 Uiso 1 1 calc R . .
C60 C 0.2892(6) 0.9213(4) 0.8555(8) 0.143(4) Uani 1 1 d U . .
H60A H 0.2387 0.9328 0.8479 0.215 Uiso 1 1 calc R . .
H60B H 0.2967 0.9083 0.7944 0.215 Uiso 1 1 calc R . .
H60C H 0.3212 0.9530 0.8777 0.215 Uiso 1 1 calc R . .
C61 C 0.2433(6) 0.9144(5) 1.0602(9) 0.140(4) Uani 1 1 d U . .
H61A H 0.1914 0.9082 1.0344 0.210 Uiso 1 1 calc R . .
H61B H 0.2563 0.9519 1.0435 0.210 Uiso 1 1 calc R . .
H61C H 0.2545 0.9105 1.1294 0.210 Uiso 1 1 calc R . .
C62 C 0.3197(8) 0.8050(6) 1.1685(9) 0.166(5) Uani 1 1 d U . .
H62A H 0.3581 0.8236 1.2154 0.249 Uiso 1 1 calc R . .
H62B H 0.3266 0.7646 1.1734 0.249 Uiso 1 1 calc R . .
H62C H 0.2725 0.8147 1.1805 0.249 Uiso 1 1 calc R . .
C63 C 0.4508(10) 0.3844(6) 0.4297(14) 0.250(9) Uani 1 1 d DU . .
H63A H 0.4677 0.3799 0.3713 0.375 Uiso 1 1 calc R . .
H63B H 0.4051 0.3643 0.4237 0.375 Uiso 1 1 calc R . .
H63C H 0.4871 0.3693 0.4834 0.375 Uiso 1 1 calc R . .
C64 C 0.4390(10) 0.4465(7) 0.4468(17) 0.278(11) Uani 1 1 d DU . .
H64A H 0.4167 0.4651 0.3860 0.334 Uiso 1 1 calc R . .
H64B H 0.4064 0.4510 0.4905 0.334 Uiso 1 1 calc R . .
C65 C 0.5062(9) 0.4700(4) 0.4863(14) 0.213(8) Uani 1 1 d DU . .
H65A H 0.5370 0.4693 0.4397 0.256 Uiso 1 1 calc R . .
H65B H 0.5310 0.4487 0.5430 0.256 Uiso 1 1 calc R . .
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
O1 Ir1 N1 88.34(16) . . ?
O1 Ir1 C23 104.3(2) . . ?
N1 Ir1 C23 167.0(2) . . ?
O1 Ir1 C24 90.4(2) . . ?
N1 Ir1 C24 141.2(3) . . ?
C23 Ir1 C24 37.9(3) . . ?
O1 Ir1 C22 142.0(2) . . ?
N1 Ir1 C22 129.4(2) . . ?
C23 Ir1 C22 38.5(3) . . ?
C24 Ir1 C22 63.9(3) . . ?
O1 Ir1 C25 113.2(3) . . ?
N1 Ir1 C25 108.4(2) . . ?
C23 Ir1 C25 64.1(3) . . ?
C24 Ir1 C25 38.5(3) . . ?
C22 Ir1 C25 64.0(3) . . ?
O1 Ir1 C26 150.9(2) . . ?
N1 Ir1 C26 104.4(2) . . ?
C23 Ir1 C26 63.0(3) . . ?
C24 Ir1 C26 63.2(3) . . ?
C22 Ir1 C26 37.2(3) . . ?
C25 Ir1 C26 38.1(3) . . ?
O1 Ir1 Cl1 86.51(12) . . ?
N1 Ir1 Cl1 83.31(13) . . ?
C23 Ir1 Cl1 100.2(3) . . ?
C24 Ir1 Cl1 135.3(3) . . ?
C22 Ir1 Cl1 92.93(19) . . ?
C25 Ir1 Cl1 156.71(19) . . ?
C26 Ir1 Cl1 120.5(2) . . ?
C7 N1 C16 116.7(4) . . ?
C7 N1 Ir1 123.4(3) . . ?
C16 N1 Ir1 119.4(3) . . ?
C1 O1 Ir1 126.7(3) . . ?
O1 C1 C6 122.8(5) . . ?
O1 C1 C2 120.8(5) . . ?
C6 C1 C2 116.4(5) . . ?
C3 C2 C1 117.8(5) . . ?
C3 C2 C10 122.1(5) . . ?
C1 C2 C10 120.1(5) . . ?
C2 C3 C4 125.8(5) . . ?
C5 C4 C3 116.3(6) . . ?
C5 C4 C14 123.3(6) . . ?
C3 C4 C14 120.5(6) . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 C9 128.9(5) . . ?
C6 C5 C9 110.8(5) . . ?
C1 C6 C5 123.4(5) . . ?
C1 C6 C7 127.1(5) . . ?
C5 C6 C7 109.3(5) . . ?
N1 C7 C6 126.6(5) . . ?
N1 C7 C8 125.4(5) . . ?
C6 C7 C8 108.0(5) . . ?
C7 C8 C9 105.0(5) . . ?
C5 C9 C15 111.2(5) . . ?
C5 C9 C8 102.9(4) . . ?
C15 C9 C8 111.7(5) . . ?
C11 C10 C12 109.5(6) . . ?
C11 C10 C13 107.5(6) . . ?
C12 C10 C13 108.0(6) . . ?
C11 C10 C2 109.9(5) . . ?
C12 C10 C2 110.1(5) . . ?
C13 C10 C2 111.8(5) . . ?
C21 C16 C17 120.2(5) . . ?
C21 C16 N1 121.1(5) . . ?
C17 C16 N1 118.6(5) . . ?
C18 C17 C16 118.6(6) . . ?
C17 C18 C19 120.9(6) . . ?
C20 C19 C18 119.7(6) . . ?
C19 C20 C21 120.9(7) . . ?
C16 C21 C20 119.6(6) . . ?
C26 C22 C23 107.4(6) . . ?
C26 C22 C27 126.8(8) . . ?
C23 C22 C27 125.5(8) . . ?
C26 C22 Ir1 72.8(4) . . ?
C23 C22 Ir1 69.7(4) . . ?
C27 C22 Ir1 127.5(6) . . ?
C24 C23 C22 108.7(6) . . ?
C24 C23 C28 126.0(9) . . ?
C22 C23 C28 125.2(9) . . ?
C24 C23 Ir1 71.5(4) . . ?
C22 C23 Ir1 71.8(4) . . ?
C28 C23 Ir1 124.5(6) . . ?
C23 C24 C25 108.3(6) . . ?
C23 C24 C29 126.8(10) . . ?
C25 C24 C29 124.9(10) . . ?
C23 C24 Ir1 70.5(4) . . ?
C25 C24 Ir1 71.3(4) . . ?
C29 C24 Ir1 124.8(6) . . ?
C24 C25 C26 106.6(6) . . ?
C24 C25 C30 127.8(9) . . ?
C26 C25 C30 125.2(9) . . ?
C24 C25 Ir1 70.2(4) . . ?
C26 C25 Ir1 72.4(4) . . ?
C30 C25 Ir1 128.5(6) . . ?
C22 C26 C25 108.9(6) . . ?
C22 C26 C31 124.5(8) . . ?
C25 C26 C31 126.2(8) . . ?
C22 C26 Ir1 69.9(4) . . ?
C25 C26 Ir1 69.6(4) . . ?
C31 C26 Ir1 132.2(5) . . ?
O2 Ir2 N2 88.49(15) . . ?
O2 Ir2 C54 101.5(3) . . ?
N2 Ir2 C54 117.8(3) . . ?
O2 Ir2 C53 91.3(2) . . ?
N2 Ir2 C53 156.1(3) . . ?
C54 Ir2 C53 39.1(3) . . ?
O2 Ir2 C56 152.4(2) . . ?
N2 Ir2 C56 118.9(2) . . ?
C54 Ir2 C56 64.8(3) . . ?
C53 Ir2 C56 62.8(3) . . ?
O2 Ir2 C55 139.9(3) . . ?
N2 Ir2 C55 102.3(2) . . ?
C54 Ir2 C55 39.4(3) . . ?
C53 Ir2 C55 63.8(3) . . ?
C56 Ir2 C55 37.6(3) . . ?
O2 Ir2 C57 116.0(3) . . ?
N2 Ir2 C57 155.1(3) . . ?
C54 Ir2 C57 64.0(3) . . ?
C53 Ir2 C57 36.9(3) . . ?
C56 Ir2 C57 37.0(3) . . ?
C55 Ir2 C57 62.3(3) . . ?
O2 Ir2 Cl2 84.72(12) . . ?
N2 Ir2 Cl2 83.48(14) . . ?
C54 Ir2 Cl2 157.7(2) . . ?
C53 Ir2 Cl2 120.3(3) . . ?
C56 Ir2 Cl2 100.1(2) . . ?
C55 Ir2 Cl2 134.4(3) . . ?
C57 Ir2 Cl2 94.0(2) . . ?
C38 N2 C47 117.8(5) . . ?
C38 N2 Ir2 125.4(4) . . ?
C47 N2 Ir2 116.6(3) . . ?
C32 O2 Ir2 127.8(3) . . ?
O2 C32 C37 122.6(5) . . ?
O2 C32 C33 120.7(5) . . ?
C37 C32 C33 116.7(5) . . ?
C34 C33 C32 117.1(6) . . ?
C34 C33 C41 122.8(5) . . ?
C32 C33 C41 120.1(5) . . ?
C35 C34 C33 126.4(6) . . ?
C36 C35 C34 116.5(6) . . ?
C36 C35 C45 122.5(7) . . ?
C34 C35 C45 120.9(6) . . ?
C35 C36 C37 120.1(6) . . ?
C35 C36 C40 128.9(5) . . ?
C37 C36 C40 111.0(5) . . ?
C32 C37 C36 122.8(5) . . ?
C32 C37 C38 127.4(5) . . ?
C36 C37 C38 109.7(5) . . ?
N2 C38 C37 125.7(5) . . ?
N2 C38 C39 125.7(5) . . ?
C37 C38 C39 108.7(5) . . ?
C38 C39 C40 106.8(5) . . ?
C46 C40 C39 112.4(6) . . ?
C46 C40 C36 113.5(5) . . ?
C39 C40 C36 103.4(5) . . ?
C43 C41 C33 110.4(5) . . ?
C43 C41 C44 111.2(6) . . ?
C33 C41 C44 109.8(5) . . ?
C43 C41 C42 107.5(6) . . ?
C33 C41 C42 111.7(6) . . ?
C44 C41 C42 106.3(6) . . ?
C52 C47 C48 121.1(5) . . ?
C52 C47 N2 120.8(5) . . ?
C48 C47 N2 118.1(5) . . ?
C47 C48 C49 118.7(7) . . ?
C50 C49 C48 120.1(7) . . ?
C51 C50 C49 120.9(6) . . ?
C50 C51 C52 121.1(7) . . ?
C47 C52 C51 118.1(7) . . ?
C57 C53 C54 109.0(7) . . ?
C57 C53 C58 126.1(10) . . ?
C54 C53 C58 124.9(10) . . ?
C57 C53 Ir2 72.7(4) . . ?
C54 C53 Ir2 69.6(4) . . ?
C58 C53 Ir2 124.8(6) . . ?
C53 C54 C55 104.8(6) . . ?
C53 C54 C59 126.1(11) . . ?
C55 C54 C59 128.6(10) . . ?
C53 C54 Ir2 71.3(4) . . ?
C55 C54 Ir2 71.9(4) . . ?
C59 C54 Ir2 127.5(6) . . ?
C56 C55 C54 108.0(6) . . ?
C56 C55 C60 127.3(10) . . ?
C54 C55 C60 124.5(10) . . ?
C56 C55 Ir2 71.1(4) . . ?
C54 C55 Ir2 68.7(4) . . ?
C60 C55 Ir2 129.4(5) . . ?
C57 C56 C55 108.4(7) . . ?
C57 C56 C61 124.5(10) . . ?
C55 C56 C61 126.7(9) . . ?
C57 C56 Ir2 72.0(4) . . ?
C55 C56 Ir2 71.3(4) . . ?
C61 C56 Ir2 128.5(6) . . ?
C53 C57 C56 109.7(8) . . ?
C53 C57 C62 123.2(10) . . ?
C56 C57 C62 127.1(10) . . ?
C53 C57 Ir2 70.4(4) . . ?
C56 C57 Ir2 71.1(4) . . ?
C62 C57 Ir2 124.3(7) . . ?
C65 C64 C63 107.8(15) . . ?
C64 C65 C65 107.8(16) . 3_666 ?
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 O1 2.081(4) . ?
Ir1 N1 2.101(4) . ?
Ir1 C23 2.114(6) . ?
Ir1 C24 2.127(7) . ?
Ir1 C22 2.141(6) . ?
Ir1 C25 2.142(6) . ?
Ir1 C26 2.178(7) . ?
Ir1 Cl1 2.4204(19) . ?
N1 C7 1.289(7) . ?
N1 C16 1.440(6) . ?
O1 C1 1.312(6) . ?
C1 C6 1.393(7) . ?
C1 C2 1.436(7) . ?
C2 C3 1.380(8) . ?
C2 C10 1.541(8) . ?
C3 C4 1.397(9) . ?
C4 C5 1.371(8) . ?
C4 C14 1.509(9) . ?
C5 C6 1.411(8) . ?
C5 C9 1.511(8) . ?
C6 C7 1.438(7) . ?
C7 C8 1.525(7) . ?
C8 C9 1.539(8) . ?
C9 C15 1.520(9) . ?
C10 C11 1.513(9) . ?
C10 C12 1.523(8) . ?
C10 C13 1.535(9) . ?
C16 C21 1.365(8) . ?
C16 C17 1.404(8) . ?
C17 C18 1.376(9) . ?
C18 C19 1.382(10) . ?
C19 C20 1.354(10) . ?
C20 C21 1.388(9) . ?
C22 C26 1.380(10) . ?
C22 C23 1.402(11) . ?
C22 C27 1.498(10) . ?
C23 C24 1.378(12) . ?
C23 C28 1.534(12) . ?
C24 C25 1.407(12) . ?
C24 C29 1.515(11) . ?
C25 C26 1.409(10) . ?
C25 C30 1.505(11) . ?
C26 C31 1.490(10) . ?
Ir2 O2 2.057(4) . ?
Ir2 N2 2.089(4) . ?
Ir2 C54 2.107(6) . ?
Ir2 C53 2.129(7) . ?
Ir2 C56 2.147(7) . ?
Ir2 C55 2.149(6) . ?
Ir2 C57 2.158(7) . ?
Ir2 Cl2 2.4109(18) . ?
N2 C38 1.289(7) . ?
N2 C47 1.451(6) . ?
O2 C32 1.307(6) . ?
C32 C37 1.404(8) . ?
C32 C33 1.442(7) . ?
C33 C34 1.385(9) . ?
C33 C41 1.530(9) . ?
C34 C35 1.382(9) . ?
C35 C36 1.379(8) . ?
C35 C45 1.515(9) . ?
C36 C37 1.414(8) . ?
C36 C40 1.524(8) . ?
C37 C38 1.426(7) . ?
C38 C39 1.520(7) . ?
C39 C40 1.523(8) . ?
C40 C46 1.517(9) . ?
C41 C43 1.519(9) . ?
C41 C44 1.541(9) . ?
C41 C42 1.559(8) . ?
C47 C52 1.376(8) . ?
C47 C48 1.377(8) . ?
C48 C49 1.407(8) . ?
C49 C50 1.353(11) . ?
C50 C51 1.341(11) . ?
C51 C52 1.403(9) . ?
C53 C57 1.358(12) . ?
C53 C54 1.416(12) . ?
C53 C58 1.503(11) . ?
C54 C55 1.435(11) . ?
C54 C59 1.498(12) . ?
C55 C56 1.383(11) . ?
C55 C60 1.514(11) . ?
C56 C57 1.366(12) . ?
C56 C61 1.534(11) . ?
C57 C62 1.530(14) . ?
C63 C64 1.507(15) . ?
C64 C65 1.362(16) . ?
C65 C65 1.498(17) 3_666 ?
