#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:49:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178583 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/94/4069415.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_4069415
loop_
_publ_author_name
'Meredith, Joseph M.'
'Goldberg, Karen I.'
'Kaminsky, Werner'
'Heinekey, D. Michael'
_publ_section_title
;
 Dinuclear Iridium Complexes Containing Cp* and Carbonyl Ligands:
 Synthesis, Structure, and Reactivity
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3546
_journal_paper_doi               10.1021/om900186j
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety
'2(C24 H36 Cl Ir2 O2), 2(C24 B F20), 0.86(C H2 Cl2)'
_chemical_formula_sum            'C96.86 H73.72 B2 Cl3.72 F40 Ir4 O4'
_chemical_formula_weight         2983.89
_chemical_name_common            JMM01175
_chemical_name_systematic        JMM01175
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.1420(16)
_cell_angle_beta                 99.0600(15)
_cell_angle_gamma                115.7881(19)
_cell_formula_units_Z            1
_cell_length_a                   12.3828(6)
_cell_length_b                   14.1680(5)
_cell_length_c                   16.8874(8)
_cell_measurement_reflns_used    519
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     2466.0(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω 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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.1150
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19274
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    5.608
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1428.1
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.536
_refine_diff_density_min         -2.179
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         11687
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0585P)²+1.3059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                7221
_reflns_number_total             11687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900186j_si_002.cif
_cod_data_source_block           shelxl_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2465.95(19)
_cod_database_code               4069415
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 1.02903(3) 0.14054(2) 0.472386(19) 0.02869(10) Uani 1 1 d . . .
Ir2 Ir 0.15641(3) 0.64765(3) 0.08793(3) 0.05527(14) Uani 1 1 d . . .
F1 F 0.3103(4) 0.2402(4) 0.2351(3) 0.0377(10) Uani 1 1 d . . .
F2 F 0.1202(4) 0.1374(4) 0.0914(3) 0.0481(12) Uani 1 1 d . A .
F3 F 0.1608(4) 0.0849(4) -0.0632(3) 0.0469(12) Uani 1 1 d . . .
F4 F 0.3968(4) 0.1343(4) -0.0682(3) 0.0491(12) Uani 1 1 d . A .
F5 F 0.5829(4) 0.2233(4) 0.0727(3) 0.0447(12) Uani 1 1 d . . .
F6 F 0.4858(5) 0.4139(4) 0.3949(3) 0.0487(13) Uani 1 1 d . . .
F7 F 0.4690(6) 0.5951(5) 0.4076(4) 0.0792(19) Uani 1 1 d . A .
F8 F 0.5449(5) 0.7122(4) 0.3031(4) 0.0688(17) Uani 1 1 d . . .
F9 F 0.6496(5) 0.6438(4) 0.1861(3) 0.0552(14) Uani 1 1 d . A .
F10 F 0.6631(4) 0.4578(3) 0.1682(3) 0.0380(11) Uani 1 1 d . . .
F11 F 0.5885(4) 0.1058(3) 0.1894(3) 0.0371(11) Uani 1 1 d . . .
F12 F 0.7880(4) 0.0893(4) 0.1655(3) 0.0422(11) Uani 1 1 d . A .
F13 F 1.0147(4) 0.2760(4) 0.2112(3) 0.0501(13) Uani 1 1 d . . .
F14 F 1.0386(4) 0.4791(4) 0.2885(4) 0.0548(14) Uani 1 1 d . A .
F15 F 0.8419(4) 0.4995(3) 0.3105(3) 0.0390(11) Uani 1 1 d . . .
F16 F 0.7246(4) 0.4107(3) 0.4300(3) 0.0354(10) Uani 1 1 d . . .
F17 F 0.7041(4) 0.3362(4) 0.5593(3) 0.0418(11) Uani 1 1 d . A .
F18 F 0.5077(5) 0.1339(4) 0.5374(3) 0.0485(12) Uani 1 1 d . . .
F19 F 0.3360(4) 0.0056(4) 0.3792(3) 0.0437(11) Uani 1 1 d . A .
F20 F 0.3589(4) 0.0726(3) 0.2475(3) 0.0340(10) Uani 1 1 d . . .
C1 C 1.0626(7) 0.2384(6) 0.3877(5) 0.0325(18) Uani 1 1 d . . .
C2 C 0.9667(7) 0.2433(6) 0.4230(5) 0.0317(18) Uani 1 1 d . . .
C3 C 0.8616(6) 0.1312(6) 0.3922(5) 0.0293(16) Uani 1 1 d . . .
C4 C 0.8943(7) 0.0584(6) 0.3383(5) 0.0292(16) Uani 1 1 d . . .
C5 C 1.0178(7) 0.1252(6) 0.3373(5) 0.0298(17) Uani 1 1 d . . .
C6 C 1.1875(8) 0.3372(7) 0.3973(6) 0.048(2) Uani 1 1 d . . .
H6A H 1.1762 0.3691 0.3534 0.057 Uiso 1 1 calc R . .
H6B H 1.2488 0.3120 0.3906 0.057 Uiso 1 1 calc R . .
H6C H 1.2182 0.3943 0.4543 0.057 Uiso 1 1 calc R . .
C7 C 0.9711(8) 0.3480(6) 0.4740(6) 0.042(2) Uani 1 1 d . . .
H7A H 0.9418 0.3789 0.4350 0.051 Uiso 1 1 calc R . .
H7B H 1.0577 0.4029 0.5097 0.051 Uiso 1 1 calc R . .
H7C H 0.9165 0.3307 0.5106 0.051 Uiso 1 1 calc R . .
C8 C 0.7387(7) 0.0986(7) 0.4090(6) 0.041(2) Uani 1 1 d . . .
H8A H 0.6828 0.1050 0.3652 0.049 Uiso 1 1 calc R . .
H8B H 0.7514 0.1482 0.4656 0.049 Uiso 1 1 calc R . .
H8C H 0.7005 0.0210 0.4074 0.049 Uiso 1 1 calc R . .
C9 C 0.8089(7) -0.0646(6) 0.2897(5) 0.0337(18) Uani 1 1 d . . .
H9A H 0.7668 -0.0761 0.2312 0.040 Uiso 1 1 calc R . .
H9B H 0.7458 -0.0952 0.3183 0.040 Uiso 1 1 calc R . .
H9C H 0.8586 -0.1029 0.2877 0.040 Uiso 1 1 calc R . .
C10 C 1.0836(8) 0.0799(7) 0.2834(6) 0.044(2) Uani 1 1 d . . .
H10A H 1.0579 0.0781 0.2249 0.053 Uiso 1 1 calc R . .
H10B H 1.0605 0.0039 0.2822 0.053 Uiso 1 1 calc R . .
H10C H 1.1749 0.1283 0.3083 0.053 Uiso 1 1 calc R . .
C11 C 0.2847(7) 0.8139(6) 0.1837(5) 0.0359(19) Uani 1 1 d . . .
C12 C 0.2338(8) 0.8274(6) 0.1083(5) 0.0361(19) Uani 1 1 d . . .
C13 C 0.1010(9) 0.7828(7) 0.0948(5) 0.047(2) Uani 1 1 d . . .
C14 C 0.0692(8) 0.7388(7) 0.1591(7) 0.053(3) Uani 1 1 d . . .
C15 C 0.1827(8) 0.7579(6) 0.2160(6) 0.045(2) Uani 1 1 d . . .
C16 C 0.4193(8) 0.8570(7) 0.2258(6) 0.054(3) Uani 1 1 d . . .
H16A H 0.4576 0.9350 0.2637 0.065 Uiso 1 1 calc R . .
H16B H 0.4623 0.8527 0.1821 0.065 Uiso 1 1 calc R . .
H16C H 0.4273 0.8116 0.2594 0.065 Uiso 1 1 calc R . .
C17 C 0.3081(11) 0.8921(8) 0.0594(6) 0.064(3) Uani 1 1 d . . .
H17A H 0.3342 0.9715 0.0856 0.077 Uiso 1 1 calc R . .
H17B H 0.2560 0.8635 -0.0002 0.077 Uiso 1 1 calc R . .
H17C H 0.3827 0.8836 0.0607 0.077 Uiso 1 1 calc R . .
C18 C 0.0148(10) 0.7862(10) 0.0250(6) 0.077(4) Uani 1 1 d . . .
H18A H 0.0183 0.8590 0.0424 0.092 Uiso 1 1 calc R . .
H18B H -0.0714 0.7265 0.0134 0.092 Uiso 1 1 calc R . .
H18C H 0.0407 0.7754 -0.0270 0.092 Uiso 1 1 calc R . .
C19 C -0.0576(10) 0.6894(9) 0.1712(8) 0.090(4) Uani 1 1 d . . .
H19A H -0.0728 0.7496 0.1997 0.108 Uiso 1 1 calc R . .
H19B H -0.0620 0.6432 0.2067 0.108 Uiso 1 1 calc R . .
H19C H -0.1217 0.6429 0.1153 0.108 Uiso 1 1 calc R . .
C20 C 0.1952(11) 0.7347(8) 0.2979(7) 0.081(4) Uani 1 1 d . . .
H20A H 0.2232 0.8032 0.3462 0.098 Uiso 1 1 calc R . .
H20B H 0.2571 0.7093 0.3046 0.098 Uiso 1 1 calc R . .
H20C H 0.1136 0.6763 0.2964 0.098 Uiso 1 1 calc R . .
C21 C 0.4579(7) 0.2326(6) 0.1638(5) 0.0263(16) Uani 1 1 d . . .
C22 C 0.3359(7) 0.2106(6) 0.1612(5) 0.0298(17) Uani 1 1 d . A .
C23 C 0.2355(7) 0.1599(7) 0.0882(5) 0.0342(18) Uani 1 1 d . . .
C24 C 0.2547(7) 0.1317(6) 0.0096(5) 0.0357(18) Uani 1 1 d . A .
C25 C 0.3737(7) 0.1560(6) 0.0068(5) 0.0320(17) Uani 1 1 d . . .
C26 C 0.4701(7) 0.2046(6) 0.0828(5) 0.0323(17) Uani 1 1 d . A .
C27 C 0.5777(7) 0.4266(6) 0.2808(5) 0.0296(17) Uani 1 1 d . . .
C28 C 0.5281(8) 0.4659(6) 0.3399(5) 0.040(2) Uani 1 1 d . A .
C29 C 0.5183(9) 0.5603(7) 0.3482(6) 0.048(2) Uani 1 1 d . . .
C30 C 0.5555(9) 0.6186(7) 0.2963(7) 0.055(3) Uani 1 1 d . A .
C31 C 0.6077(8) 0.5852(6) 0.2373(6) 0.044(2) Uani 1 1 d . . .
C32 C 0.6152(7) 0.4887(6) 0.2304(5) 0.0335(18) Uani 1 1 d . A .
C33 C 0.7027(7) 0.3030(6) 0.2478(4) 0.0249(16) Uani 1 1 d . . .
C34 C 0.6979(6) 0.2017(6) 0.2143(5) 0.0256(15) Uani 1 1 d . A .
C35 C 0.8007(7) 0.1920(6) 0.2011(5) 0.0340(18) Uani 1 1 d . . .
C36 C 0.9146(7) 0.2833(7) 0.2240(5) 0.0364(19) Uani 1 1 d . A .
C37 C 0.9255(7) 0.3875(6) 0.2622(5) 0.0365(19) Uani 1 1 d . . .
C38 C 0.8205(7) 0.3944(6) 0.2719(5) 0.0302(17) Uani 1 1 d . A .
C39 C 0.5416(6) 0.2481(6) 0.3319(5) 0.0256(15) Uani 1 1 d . . .
C40 C 0.6279(7) 0.3097(6) 0.4137(5) 0.0280(17) Uani 1 1 d . A .
C41 C 0.6181(7) 0.2744(6) 0.4834(5) 0.0315(17) Uani 1 1 d . . .
C42 C 0.5183(7) 0.1715(7) 0.4722(5) 0.0350(18) Uani 1 1 d . A .
C43 C 0.4335(7) 0.1071(6) 0.3923(5) 0.0265(16) Uani 1 1 d . . .
C44 C 0.4471(7) 0.1448(5) 0.3242(5) 0.0272(16) Uani 1 1 d . A .
Cl1 Cl 1.0828(4) -0.0022(3) 0.4666(3) 0.0353(9) Uani 0.50 1 d P . 2
O1 O 1.2682(13) 0.1298(12) 0.5179(9) 0.065(4) Uani 0.50 1 d PU . 2
O2 O 0.9457(15) 0.1374(12) 0.6286(10) 0.077(4) Uani 0.50 1 d PU . 2
C46 C 1.1753(14) 0.1300(12) 0.4991(10) 0.029(3) Uani 0.50 1 d PU . 2
C47 C 0.9834(16) 0.1380(12) 0.5639(11) 0.037(4) Uani 0.50 1 d PU . 2
C48 C 1.2072(18) 0.2514(16) 0.5514(13) 0.064(5) Uani 0.50 1 d PU . 2
H48A H 1.2062 0.3104 0.5933 0.096 Uiso 0.50 1 d PR . 2
H48B H 1.2602 0.2825 0.5183 0.096 Uiso 0.50 1 d PR . 2
H48C H 1.2391 0.2136 0.5798 0.096 Uiso 0.50 1 d PR . 2
C49 C 1.0936(14) 0.2553(12) 0.5987(10) 0.032(3) Uani 0.50 1 d PU . 2
H49A H 1.0230 0.2505 0.6178 0.047 Uiso 0.50 1 d PR . 2
H49B H 1.1443 0.3299 0.5997 0.047 Uiso 0.50 1 d PR . 2
H49C H 1.1431 0.2376 0.6358 0.047 Uiso 0.50 1 d PR . 2
Cl2 Cl 0.0441(7) 0.5367(5) -0.0588(4) 0.0385(14) Uani 0.36 1 d PU . 3
Cl3 Cl 0.0191(17) 0.4730(13) 0.0509(11) 0.040(4) Uani 0.14 1 d PU . 3
O3 O 0.169(3) 0.584(3) -0.086(2) 0.078(9) Uani 0.25 1 d PU . 3
O4 O 0.392(4) 0.619(4) 0.045(3) 0.053(11) Uani 0.14 1 d PU . 3
O5 O 0.256(4) 0.516(4) 0.170(3) 0.113(13) Uani 0.25 1 d PU . 3
O6 O 0.144(2) 0.456(2) 0.1371(16) 0.089(7) Uani 0.36 1 d PU . 3
C50 C 0.166(3) 0.601(2) -0.0202(18) 0.088(7) Uani 0.50 1 d PU . 3
H50A H 0.2504 0.6174 -0.0176 0.132 Uiso 0.25 1 d PR . 3
H50B H 0.1421 0.6395 -0.0528 0.132 Uiso 0.25 1 d PR . 3
H50C H 0.1099 0.5219 -0.0471 0.132 Uiso 0.25 1 d PR . 3
C51 C 0.265(5) 0.622(4) -0.009(3) 0.072(12) Uani 0.25 1 d PU . 3
H51A H 0.2103 0.5559 -0.0581 0.108 Uiso 0.25 1 d PR . 3
H51B H 0.3334 0.6155 0.0193 0.108 Uiso 0.25 1 d PR . 3
H51C H 0.2974 0.6861 -0.0267 0.108 Uiso 0.25 1 d PR . 3
C52 C 0.3028(19) 0.6270(17) 0.0597(15) 0.064(5) Uani 0.50 1 d PU . 3
H52A H 0.2710 0.5623 0.0092 0.097 Uiso 0.36 1 d PR . 3
H52B H 0.3468 0.6179 0.1069 0.097 Uiso 0.36 1 d PR . 3
H52C H 0.3595 0.6924 0.0501 0.097 Uiso 0.36 1 d PR . 3
C53 C 0.247(4) 0.574(3) 0.139(2) 0.047(9) Uani 0.25 1 d PU . 3
C54 C 0.152(2) 0.5266(19) 0.1175(15) 0.069(6) Uani 0.50 1 d PU . 3
H54A H 0.1787 0.4870 0.0781 0.103 Uiso 0.14 1 d PR . 3
H54B H 0.0680 0.4763 0.1161 0.103 Uiso 0.14 1 d PR . 3
H54C H 0.2078 0.5561 0.1743 0.103 Uiso 0.14 1 d PR . 3
B1 B 0.5709(8) 0.3024(6) 0.2557(5) 0.0241(17) Uani 1 1 d . A 3
Cl4 Cl 0.4035(4) 0.4198(3) 0.0262(3) 0.0965(13) Uani 0.86 1 d PD . .
C45 C 0.4650(14) 0.5413(11) 0.0057(15) 0.058(6) Uani 0.43 1 d PDU . .
H45A H 0.3985 0.5362 -0.0391 0.070 Uiso 0.43 1 calc PR . .
H45B H 0.4836 0.6026 0.0582 0.070 Uiso 0.43 1 calc PR . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
C47 Ir1 C46 101.9(7) . .
C47 Ir1 C2 105.4(5) . .
C46 Ir1 C2 138.8(5) . .
C48 Ir1 C2 104.3(6) . .
C49 Ir1 C2 90.7(4) . .
C47 Ir1 C1 140.2(5) . .
C46 Ir1 C1 104.0(5) . .
C49 Ir1 C1 107.0(4) . .
C47 Ir1 C5 160.1(6) . .
C46 Ir1 C5 96.7(5) . .
C48 Ir1 C5 111.1(6) . .
C49 Ir1 C5 144.3(4) . .
C47 Ir1 C3 98.3(6) . .
C46 Ir1 C3 158.5(5) . .
C48 Ir1 C3 142.2(6) . .
C49 Ir1 C3 112.2(4) . .
C47 Ir1 C4 124.3(6) . .
C46 Ir1 C4 122.1(5) . .
C48 Ir1 C4 147.7(6) . .
C49 Ir1 C4 149.7(4) . .
C47 Ir1 Cl1 94.9(5) . .
C49 Ir1 Cl1 111.6(4) . .
C2 Ir1 Cl1 157.0(2) . .
C1 Ir1 Cl1 124.5(2) . .
C5 Ir1 Cl1 94.2(2) . .
C3 Ir1 Cl1 129.1(2) . .
C4 Ir1 Cl1 96.5(2) . .
C46 Ir1 Cl1 93.0(4) . 2_756
C48 Ir1 Cl1 110.8(5) . 2_756
C2 Ir1 Cl1 127.7(2) . 2_756
C1 Ir1 Cl1 159.8(2) . 2_756
C5 Ir1 Cl1 130.5(2) . 2_756
C3 Ir1 Cl1 97.3(2) . 2_756
C4 Ir1 Cl1 99.2(2) . 2_756
C50 Ir2 C54 97.2(11) . .
C50 Ir2 C53 96.1(14) . .
C52 Ir2 Cl3 97.8(8) . .
C50 Ir2 C11 124.4(9) . .
C54 Ir2 C11 116.0(8) . .
C53 Ir2 C11 93.8(11) . .
C52 Ir2 C11 92.4(6) . .
Cl3 Ir2 C11 152.1(5) . .
C50 Ir2 C12 98.4(9) . .
C54 Ir2 C12 153.5(8) . .
C53 Ir2 C12 127.0(11) . .
C52 Ir2 C12 99.7(6) . .
Cl3 Ir2 C12 159.2(5) . .
C50 Ir2 C15 161.3(9) . .
C54 Ir2 C15 98.6(7) . .
C53 Ir2 C15 92.7(11) . .
C52 Ir2 C15 120.8(7) . .
Cl3 Ir2 C15 116.2(5) . .
C50 Ir2 C14 138.8(10) . .
C54 Ir2 C14 116.2(8) . .
C53 Ir2 C14 124.9(11) . .
C52 Ir2 C14 155.2(6) . .
Cl3 Ir2 C14 103.9(6) . .
C50 Ir2 C13 106.4(9) . .
C54 Ir2 C13 151.7(8) . .
C53 Ir2 C13 153.7(11) . .
C52 Ir2 C13 134.6(7) . .
Cl3 Ir2 C13 122.4(5) . .
C54 Ir2 C51 90.7(13) . .
Cl3 Ir2 C51 96.2(13) . .
C11 Ir2 C51 105.2(12) . .
C12 Ir2 C51 93.4(11) . .
C15 Ir2 C51 142.2(13) . .
C14 Ir2 C51 153.1(12) . .
C13 Ir2 C51 117.4(12) . .
C54 Ir2 Cl2 93.8(7) . .
C53 Ir2 Cl2 109.0(10) . .
C11 Ir2 Cl2 147.7(3) . .
C12 Ir2 Cl2 110.9(2) . .
C15 Ir2 Cl2 153.7(3) . .
C14 Ir2 Cl2 116.2(3) . .
C13 Ir2 Cl2 97.3(3) . .
C5 C1 C2 108.1(6) . .
C5 C1 C6 125.4(7) . .
C2 C1 C6 126.4(7) . .
C6 C1 Ir1 125.6(5) . .
C1 C2 C3 107.3(6) . .
C1 C2 C7 125.5(7) . .
C3 C2 C7 126.9(7) . .
C7 C2 Ir1 127.1(5) . .
C2 C3 C4 108.0(6) . .
C2 C3 C8 125.5(7) . .
C4 C3 C8 126.3(7) . .
C8 C3 Ir1 126.3(5) . .
C5 C4 C3 107.3(6) . .
C5 C4 C9 127.1(7) . .
C3 C4 C9 125.5(6) . .
C9 C4 Ir1 127.5(5) . .
C4 C5 C1 109.3(6) . .
C4 C5 C10 123.3(7) . .
C1 C5 C10 127.3(7) . .
C10 C5 Ir1 126.7(5) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C15 108.0(7) . .
C12 C11 C16 126.4(8) . .
C15 C11 C16 125.4(8) . .
C16 C11 Ir2 125.0(5) . .
C11 C12 C13 108.0(8) . .
C11 C12 C17 125.8(8) . .
C13 C12 C17 125.6(8) . .
C17 C12 Ir2 128.1(6) . .
C14 C13 C12 108.5(7) . .
C14 C13 C18 126.9(9) . .
C12 C13 C18 124.6(9) . .
C18 C13 Ir2 126.8(6) . .
C13 C14 C15 108.5(7) . .
C13 C14 C19 126.0(10) . .
C15 C14 C19 125.4(10) . .
C19 C14 Ir2 127.8(7) . .
C11 C15 C14 107.0(7) . .
C11 C15 C20 125.9(8) . .
C14 C15 C20 126.8(9) . .
C20 C15 Ir2 126.9(6) . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C15 C20 H20A 109.5 . .
C15 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C15 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C26 C21 C22 111.9(6) . .
C26 C21 B1 127.5(6) . .
C22 C21 B1 119.9(6) . .
F1 C22 C23 115.3(6) . .
F1 C22 C21 119.3(6) . .
C23 C22 C21 125.4(7) . .
F2 C23 C24 119.2(7) . .
F2 C23 C22 121.7(7) . .
C24 C23 C22 119.1(7) . .
F3 C24 C25 119.9(7) . .
F3 C24 C23 121.2(7) . .
C25 C24 C23 118.9(7) . .
F4 C25 C24 120.5(7) . .
F4 C25 C26 120.2(6) . .
C24 C25 C26 119.3(7) . .
F5 C26 C21 120.2(7) . .
F5 C26 C25 114.4(6) . .
C21 C26 C25 125.4(7) . .
C32 C27 C28 114.4(7) . .
C32 C27 B1 118.8(7) . .
C28 C27 B1 125.7(7) . .
F6 C28 C29 114.7(7) . .
F6 C28 C27 122.2(6) . .
C29 C28 C27 123.1(8) . .
C30 C29 F7 119.1(7) . .
C30 C29 C28 120.4(8) . .
F7 C29 C28 120.5(8) . .
C29 C30 F8 121.1(8) . .
C29 C30 C31 119.3(7) . .
F8 C30 C31 119.5(8) . .
F9 C31 C30 120.9(7) . .
F9 C31 C32 120.6(8) . .
C30 C31 C32 118.5(7) . .
F10 C32 C27 120.4(6) . .
F10 C32 C31 115.5(7) . .
C27 C32 C31 124.1(8) . .
C38 C33 C34 114.2(6) . .
C38 C33 B1 127.4(6) . .
C34 C33 B1 118.3(6) . .
F11 C34 C33 120.1(6) . .
F11 C34 C35 116.4(6) . .
C33 C34 C35 123.4(6) . .
C36 C35 F12 118.9(7) . .
C36 C35 C34 120.9(7) . .
F12 C35 C34 120.2(7) . .
F13 C36 C35 121.9(7) . .
F13 C36 C37 120.4(7) . .
C35 C36 C37 117.7(7) . .
F14 C37 C38 121.2(7) . .
F14 C37 C36 118.9(7) . .
C38 C37 C36 119.9(7) . .
F15 C38 C33 121.2(6) . .
F15 C38 C37 115.0(6) . .
C33 C38 C37 123.7(7) . .
C44 C39 C40 114.2(7) . .
C44 C39 B1 128.5(7) . .
C40 C39 B1 117.2(6) . .
F16 C40 C41 115.5(7) . .
F16 C40 C39 120.5(6) . .
C41 C40 C39 124.0(7) . .
F17 C41 C42 119.8(7) . .
F17 C41 C40 121.2(7) . .
C42 C41 C40 119.0(7) . .
F18 C42 C43 120.7(7) . .
F18 C42 C41 120.5(7) . .
C43 C42 C41 118.8(7) . .
F19 C43 C42 120.1(6) . .
F19 C43 C44 119.4(7) . .
C42 C43 C44 120.5(6) . .
F20 C44 C39 121.2(6) . .
F20 C44 C43 115.3(6) . .
C39 C44 C43 123.5(7) . .
C46 Cl1 C47 167.6(8) . 2_756
C46 Cl1 O2 135.7(7) . 2_756
C47 Cl1 O1 134.8(7) 2_756 .
O2 Cl1 O1 115.4(6) 2_756 .
C47 Cl1 Ir1 140.3(6) 2_756 .
O2 Cl1 Ir1 134.3(4) 2_756 .
C46 Cl1 Ir1 137.5(6) . 2_756
C47 Cl1 Ir1 45.4(6) 2_756 2_756
O1 Cl1 Ir1 127.8(4) . 2_756
Ir1 Cl1 Ir1 117.08(15) . 2_756
O1 C46 C48 104.3(15) . .
O1 C46 Cl1 97.8(11) . .
C48 C46 Cl1 149.3(13) . .
O1 C46 Ir1 176.2(14) . .
Cl1 C46 H48C 133.7 . .
Ir1 C46 H48C 100.2 . .
O2 C47 C49 99.2(14) . .
O2 C47 Cl1 88.4(11) . 2_756
C49 C47 Cl1 154.5(12) . 2_756
O2 C47 Ir1 176.8(14) . .
C49 C47 Ir1 81.2(10) . .
Cl1 C47 Ir1 92.5(8) 2_756 .
Cl1 C47 H49A 157.8 2_756 .
Ir1 C47 H49A 109.7 . .
C46 C48 C49 113.6(13) . .
C46 C48 H48A 159.0 . .
Ir1 C48 H48A 109.4 . .
C46 C48 H48B 91.5 . .
C49 C48 H48B 145.5 . .
Ir1 C48 H48B 109.4 . .
H48A C48 H48B 109.5 . .
C49 C48 H48C 103.3 . .
Ir1 C48 H48C 109.6 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 C48 106.6(12) . .
C47 C49 H48A 139.7 . .
C48 C49 H49A 172.6 . .
Ir1 C49 H49A 109.6 . .
H48A C49 H49A 152.8 . .
C47 C49 H49B 156.1 . .
Ir1 C49 H49B 109.4 . .
H48A C49 H49B 45.8 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 93.3 . .
Ir1 C49 H49C 109.3 . .
H48A C49 H49C 76.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
Cl3 Cl2 C50 139.8(19) 2_565 .
Cl3 Cl2 O3 162(2) 2_565 .
C50 Cl2 C54 164.9(14) . 2_565
O3 Cl2 C54 136.5(14) . 2_565
C50 Cl2 Cl3 90.9(13) . .
O3 Cl2 Cl3 125.8(14) . .
C54 Cl2 Cl3 96.0(9) 2_565 .
Cl3 Cl2 Ir2 91.5(14) 2_565 .
C50 Cl2 Ir2 49.6(11) . .
O3 Cl2 Ir2 91.8(13) . .
C54 Cl2 Ir2 125.5(7) 2_565 .
C50 Cl2 Ir2 147.6(13) . 2_565
O3 Cl2 Ir2 140.7(12) . 2_565
C54 Cl2 Ir2 46.0(6) 2_565 2_565
Ir2 Cl2 Ir2 115.8(3) . 2_565
Cl3 Cl2 H50B 125.2 2_565 .
C54 Cl2 H50B 125.4 2_565 .
Cl3 Cl2 H50B 125.1 . .
Ir2 Cl2 H50B 171.0 2_565 .
Cl3 Cl2 H50C 144.5 2_565 .
C54 Cl2 H50C 148.1 2_565 .
Ir2 Cl2 H50C 105.4 2_565 .
Cl2 Cl3 C54 129(2) 2_565 .
C54 Cl3 C50 151.4(17) . 2_565
Cl2 Cl3 O6 118.5(19) 2_565 .
C50 Cl3 O6 129.0(14) 2_565 .
Cl2 Cl3 Cl3 90.5(17) 2_565 2_565
C54 Cl3 Cl3 124.6(17) . 2_565
O6 Cl3 Cl3 150.3(17) . 2_565
Cl2 Cl3 Ir2 113.3(16) 2_565 .
C50 Cl3 Ir2 130.0(12) 2_565 .
Cl2 Cl3 Cl2 110.5(16) 2_565 .
C54 Cl3 Cl2 108.4(13) . .
C50 Cl3 Cl2 98.5(11) 2_565 .
O6 Cl3 Cl2 130.5(13) . .
C54 Cl3 Ir2 158.5(14) . 2_565
O6 Cl3 Ir2 138.1(10) . 2_565
Ir2 Cl3 Ir2 126.9(7) . 2_565
Cl2 Cl3 H54B 98.0 2_565 .
C50 Cl3 H54B 114.8 2_565 .
Cl3 Cl3 H54B 159.5 2_565 .
Cl2 Cl3 H54B 146.1 . .
Ir2 Cl3 H54B 145.9 2_565 .
C51 O3 Cl2 103(3) . .
Cl2 O3 H50A 101.7 . .
Cl2 O3 H51A 99.4 . .
H50B O3 H51A 122.2 . .
O5 O6 Cl3 130(3) . .
O5 O6 H54B 131.2 . .
C53 O6 H54B 90.0 . .
C51 C50 Cl2 154(4) . .
O3 C50 Ir2 171(3) . .
C51 C50 Ir2 103(3) . .
Cl2 C50 Ir2 97.1(14) . .
O3 C50 C52 116(3) . .
Cl2 C50 C52 147(2) . .
O3 C50 Cl3 95(3) . 2_565
C51 C50 Cl3 167(3) . 2_565
C52 C50 Cl3 141.5(18) . 2_565
Cl2 C50 H50A 149.3 . .
Ir2 C50 H50A 109.7 . .
Cl3 C50 H50A 163.4 2_565 .
C51 C50 H50B 113.7 . .
Ir2 C50 H50B 109.3 . .
C52 C50 H50B 138.9 . .
H50A C50 H50B 109.5 . .
C51 C50 H50C 111.8 . .
Ir2 C50 H50C 109.4 . .
C52 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
Cl2 C50 H51A 104.0 . .
Ir2 C50 H51A 140.4 . .
Cl3 C50 H51A 118.1 2_565 .
H50B C50 H51A 108.6 . .
C50 C51 C52 108(4) . .
C52 C51 O3 154(5) . .
C50 C51 O4 149(5) . .
O3 C51 O4 149(4) . .
O3 C51 Ir2 99(3) . .
O4 C51 Ir2 107(3) . .
C52 C51 H50A 144.5 . .
C52 C51 H51A 126.9 . .
O4 C51 H51A 113.0 . .
Ir2 C51 H51A 110.5 . .
C50 C51 H51B 147.9 . .
Ir2 C51 H51B 108.4 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 100.9 . .
C52 C51 H51C 122.7 . .
O4 C51 H51C 106.9 . .
Ir2 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C51 H52A 105.6 . .
O3 C51 H52A 115.0 . .
Ir2 C51 H52A 91.5 . .
H51C C51 H52A 153.1 . .
C50 C51 H52C 132.0 . .
H51A C51 H52C 159.0 . .
C51 C52 O4 93(4) . .
C51 C52 C53 140(3) . .
O4 C52 C53 116(3) . .
O4 C52 C50 126(3) . .
C53 C52 C50 106.8(18) . .
O4 C52 Ir2 177(3) . .
O4 C52 H50A 96.7 . .
C53 C52 H50A 135.1 . .
C53 C52 H51B 143.2 . .
Ir2 C52 H51B 142.7 . .
C53 C52 H52A 105.4 . .
Ir2 C52 H52A 110.0 . .
C51 C52 H52B 160.8 . .
C50 C52 H52B 156.1 . .
Ir2 C52 H52B 109.8 . .
H50A C52 H52B 162.9 . .
H51B C52 H52B 106.9 . .
H52A C52 H52B 109.5 . .
C53 C52 H52C 144.5 . .
Ir2 C52 H52C 108.6 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C54 C53 O5 92(4) . .
C54 C53 C52 110(3) . .
O5 C53 C52 136(4) . .
O6 C53 C52 135(3) . .
O5 C53 Ir2 156(4) . .
O6 C53 Ir2 108(2) . .
C54 C53 H52B 139.3 . .
O5 C53 H52B 109.6 . .
O6 C53 H52B 139.7 . .
Ir2 C53 H52B 93.9 . .
H52B C53 H54A 98.3 . .
C52 C53 H54C 165.0 . .
Ir2 C53 H54C 100.3 . .
H52B C53 H54C 159.2 . .
H54A C53 H54C 97.1 . .
C53 C54 O6 98(3) . .
C53 C54 Cl3 154(3) . .
O6 C54 Cl3 102(2) . .
O5 C54 Cl3 151(2) . .
C53 C54 Ir2 85(3) . .
O6 C54 Ir2 176(3) . .
O5 C54 Ir2 130(2) . .
C53 C54 Cl2 164(3) . 2_565
O6 C54 Cl2 98(2) . 2_565
O5 C54 Cl2 150(2) . 2_565
Cl3 C54 H54A 92.2 . .
Ir2 C54 H54A 109.6 . .
Cl2 C54 H54A 106.9 2_565 .
C53 C54 H54B 158.9 . .
O5 C54 H54B 114.9 . .
Ir2 C54 H54B 110.8 . .
H54A C54 H54B 109.5 . .
Cl3 C54 H54C 153.7 . .
Ir2 C54 H54C 108.0 . .
Cl2 C54 H54C 137.6 2_565 .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C21 B1 C33 112.4(6) . .
C21 B1 C39 114.6(6) . .
C33 B1 C39 102.4(5) . .
C21 B1 C27 101.0(5) . .
C33 B1 C27 115.9(6) . .
C39 B1 C27 111.1(6) . .
C45 Cl4 C45 61.1(6) 2_665 .
Cl4 C45 Cl4 118.9(6) 2_665 .
Cl4 C45 H45A 107.6 2_665 .
Cl4 C45 H45A 107.6 . .
Cl4 C45 H45B 107.6 2_665 .
Cl4 C45 H45B 107.6 . .
H45A C45 H45B 107.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C47 1.731(17) .
Ir1 C46 1.875(14) .
Ir1 C48 2.037(19) .
Ir1 C49 2.114(15) .
Ir1 C2 2.186(7) .
Ir1 C1 2.190(7) .
Ir1 C5 2.214(7) .
Ir1 C3 2.223(7) .
Ir1 C4 2.257(7) .
Ir1 Cl1 2.375(3) .
Ir1 Cl1 2.427(4) 2_756
Ir2 C50 1.82(3) .
Ir2 C54 1.88(2) .
Ir2 C53 2.06(4) .
Ir2 C52 2.065(18) .
Ir2 Cl3 2.158(17) .
Ir2 C11 2.183(7) .
Ir2 C12 2.206(7) .
Ir2 C15 2.216(9) .
Ir2 C14 2.267(9) .
Ir2 C13 2.283(8) .
Ir2 C51 2.33(5) .
Ir2 Cl2 2.378(6) .
F1 C22 1.348(8) .
F2 C23 1.335(8) .
F3 C24 1.335(8) .
F4 C25 1.336(8) .
F5 C26 1.351(8) .
F6 C28 1.354(9) .
F7 C29 1.356(9) .
F8 C30 1.368(9) .
F9 C31 1.350(9) .
F10 C32 1.358(9) .
F11 C34 1.341(8) .
F12 C35 1.359(8) .
F13 C36 1.333(8) .
F14 C37 1.336(9) .
F15 C38 1.358(8) .
F16 C40 1.330(8) .
F17 C41 1.324(9) .
F18 C42 1.336(8) .
F19 C43 1.351(8) .
F20 C44 1.361(8) .
C1 C5 1.420(10) .
C1 C2 1.429(11) .
C1 C6 1.518(10) .
C2 C3 1.439(10) .
C2 C7 1.495(10) .
C3 C4 1.441(10) .
C3 C8 1.483(10) .
C4 C5 1.411(10) .
C4 C9 1.502(10) .
C5 C10 1.519(10) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.424(10) .
C11 C15 1.442(12) .
C11 C16 1.478(11) .
C12 C13 1.436(12) .
C12 C17 1.498(12) .
C13 C14 1.406(13) .
C13 C18 1.486(12) .
C14 C15 1.446(12) .
C14 C19 1.488(13) .
C15 C20 1.497(13) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
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 C26 1.380(10) .
C21 C22 1.395(10) .
C21 B1 1.645(11) .
C22 C23 1.375(10) .
C23 C24 1.378(11) .
C24 C25 1.370(10) .
C25 C26 1.384(11) .
C27 C32 1.361(10) .
C27 C28 1.378(10) .
C27 B1 1.668(10) .
C28 C29 1.370(10) .
C29 C30 1.346(12) .
C30 C31 1.368(13) .
C31 C32 1.388(10) .
C33 C38 1.372(10) .
C33 C34 1.378(9) .
C33 B1 1.656(10) .
C34 C35 1.384(10) .
C35 C36 1.345(11) .
C36 C37 1.395(11) .
C37 C38 1.377(10) .
C39 C44 1.377(10) .
C39 C40 1.394(10) .
C39 B1 1.663(11) .
C40 C41 1.390(10) .
C41 C42 1.383(11) .
C42 C43 1.368(11) .
C43 C44 1.385(10) .
Cl1 C46 1.599(15) .
Cl1 C47 1.627(15) 2_756
Cl1 O2 2.026(16) 2_756
Cl1 O1 2.089(15) .
Cl1 Ir1 2.427(4) 2_756
O1 C46 1.147(18) .
O2 C47 1.25(2) .
O2 Cl1 2.026(16) 2_756
C48 H48A 0.9602 .
C48 H48B 0.9599 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
Cl2 Cl3 0.773(16) 2_565
Cl2 C50 1.32(3) .
Cl2 O3 1.59(3) .
Cl2 C54 2.14(3) 2_565
Cl2 Cl3 2.257(17) .
Cl2 Ir2 2.563(7) 2_565
Cl2 H50B 1.3990 .
Cl2 H50C 0.9300 .
Cl3 Cl2 0.773(16) 2_565
Cl3 C54 1.56(3) .
Cl3 C50 1.97(3) 2_565
Cl3 O6 2.08(3) .
Cl3 Cl3 2.11(3) 2_565
Cl3 Ir2 2.519(17) 2_565
Cl3 H54B 1.1494 .
O3 C50 1.08(3) .
O4 C52 1.21(4) .
O5 C53 1.11(5) .
O6 C54 1.09(3) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9599 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9599 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9601 .
Cl4 C45 1.699(5) 2_665
Cl4 C45 1.703(5) .
C45 Cl4 1.699(5) 2_665
C45 H45A 0.9900 .
C45 H45B 0.9900 .
