#------------------------------------------------------------------------------
#$Date: 2019-11-03 15:29:29 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221761 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/86/4128680.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_4128680
loop_
_publ_author_name
'Maser, Leon'
'Schneider, Christian'
'Vondung, Lisa'
'Alig, Lukas'
'Langer, Robert'
_publ_section_title
;
 Quantifying the Donor Strength of Ligand-Stabilized Main Group Fragments.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7596
_journal_page_last               7604
_journal_paper_doi               10.1021/jacs.9b02598
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C156.4 H138.8 Cl11.8 Ir3 O3 P12'
_chemical_formula_weight         3432.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.788(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.384(3)
_cell_length_b                   12.1155(7)
_cell_length_c                   32.3933(19)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     15282.6(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            172870
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.439
_diffrn_reflns_theta_max         24.439
_diffrn_reflns_theta_min         2.100
_exptl_absorpt_coefficient_mu    2.989
_exptl_absorpt_correction_T_max  0.0902
_exptl_absorpt_correction_T_min  0.0560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker AXS Inc'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       block
_exptl_crystal_F_000             6851
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.110
_refine_diff_density_min         -3.759
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         12590
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0737P)²+472.4636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.1939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11555
_reflns_number_total             12590
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b02598_si_002.cif
_cod_data_source_block           CS90_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        15282.4(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C156.40 H138.80 Cl11.80 Ir3 O3 P12'
_cod_database_code               4128680
_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cl1 Cl 0.34626(7) 0.7963(2) 0.95685(9) 0.0395(6) Uani 1 1 d . . . . .
Cl3 Cl 0.32824(7) 1.3528(2) 0.83473(10) 0.0389(6) Uani 1 1 d . . . . .
Cl4 Cl 0.58361(6) -0.0766(2) 0.68473(8) 0.0365(6) Uani 1 1 d . . . . .
Cl5 Cl 0.3668(2) 1.3779(6) 1.1106(2) 0.0623(19) Uani 0.5 1 d . . P . .
Cl6 Cl 0.34966(10) 0.8675(3) 0.62831(12) 0.0664(10) Uani 1 1 d . . . . .
Ir1 Ir 0.38704(2) 0.85398(3) 0.91890(2) 0.02897(14) Uani 1 1 d . . . . .
P1 P 0.38040(7) 1.0455(2) 0.91546(8) 0.0301(6) Uani 1 1 d . . . . .
O1 O 0.4502(3) 0.8774(8) 0.9994(3) 0.070(3) Uani 1 1 d . . . . .
Cl5A Cl 0.3219(3) 1.6419(10) 1.0916(5) 0.124(5) Uani 0.5 1 d . . P . .
C01 C 0.3476(3) 0.8509(8) 0.8533(3) 0.030(2) Uani 1 1 d . . . . .
C1 C 0.4197(3) 1.1265(8) 0.9291(3) 0.035(2) Uani 1 1 d . . . . .
C1O C 0.4253(3) 0.8665(9) 0.9696(4) 0.047(3) Uani 1 1 d . . . . .
Ir2 Ir 0.5000 0.12069(5) 0.7500 0.0508(2) Uani 1 2 d S T P A .
P2 P 0.32482(6) 0.9784(2) 0.83532(8) 0.0257(5) Uani 1 1 d . . . . .
C2 C 0.4253(3) 1.2163(11) 0.9560(5) 0.057(4) Uani 1 1 d . . . . .
H2A H 0.4089 1.2368 0.9692 0.069 Uiso 1 1 calc R U . . .
P3 P 0.32622(6) 0.7186(2) 0.83630(8) 0.0261(5) Uani 1 1 d . . . . .
C3 C 0.4554(4) 1.2782(13) 0.9643(6) 0.081(5) Uani 1 1 d . . . . .
H3A H 0.4592 1.3406 0.9831 0.098 Uiso 1 1 calc R U . . .
P4 P 0.39075(7) 0.6626(2) 0.91019(8) 0.0308(6) Uani 1 1 d . . . . .
C4 C 0.4791(3) 1.2508(9) 0.9460(4) 0.047(3) Uani 1 1 d . . . . .
H4A H 0.4997 1.2923 0.9526 0.056 Uiso 1 1 calc R U . . .
P5 P 0.44163(10) 0.1112(3) 0.70742(12) 0.0503(8) Uani 1 1 d D . . . .
C5 C 0.4733(3) 1.1626(11) 0.9179(5) 0.058(4) Uani 1 1 d . . . . .
H5A H 0.4896 1.1440 0.9043 0.070 Uiso 1 1 calc R U . . .
P6 P 0.46400(10) -0.1187(3) 0.71160(10) 0.0520(9) Uani 1 1 d D . . . .
C6 C 0.4436(3) 1.1007(11) 0.9092(5) 0.057(4) Uani 1 1 d . . . . .
H6A H 0.4396 1.0401 0.8895 0.069 Uiso 1 1 calc R U . . .
C7 C 0.3566(3) 1.1085(9) 0.9469(3) 0.037(2) Uani 1 1 d . . . . .
C8 C 0.3606(3) 1.0643(10) 0.9880(4) 0.047(3) Uani 1 1 d . . . . .
H8A H 0.3740 0.9995 0.9977 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3452(4) 1.1156(12) 1.0145(4) 0.057(3) Uani 1 1 d . . . . .
H9A H 0.3481 1.0862 1.0427 0.068 Uiso 1 1 calc R U . . .
C10 C 0.3257(4) 1.2082(12) 1.0005(4) 0.058(4) Uani 1 1 d . . . . .
H10A H 0.3147 1.2418 1.0187 0.070 Uiso 1 1 calc R U . . .
C11 C 0.3221(4) 1.2532(11) 0.9597(4) 0.056(3) Uani 1 1 d . . . . .
H11A H 0.3090 1.3186 0.9503 0.067 Uiso 1 1 calc R U . . .
C12 C 0.3373(3) 1.2032(10) 0.9329(4) 0.042(3) Uani 1 1 d . . . . .
H12A H 0.3346 1.2336 0.9049 0.051 Uiso 1 1 calc R U . . .
C13 C 0.2909(2) 1.0196(8) 0.8551(3) 0.029(2) Uani 1 1 d . . . . .
C14 C 0.2848(3) 0.9678(9) 0.8894(3) 0.039(3) Uani 1 1 d . . . . .
H14A H 0.2969 0.9024 0.9017 0.046 Uiso 1 1 calc R U . . .
C15 C 0.2606(3) 1.0126(11) 0.9057(4) 0.046(3) Uani 1 1 d . . . . .
H15A H 0.2554 0.9754 0.9285 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2440(3) 1.1110(11) 0.8892(4) 0.047(3) Uani 1 1 d . . . . .
H16A H 0.2278 1.1419 0.9008 0.057 Uiso 1 1 calc R U . . .
C17 C 0.2516(3) 1.1636(10) 0.8552(4) 0.042(3) Uani 1 1 d . . . . .
H17A H 0.2406 1.2313 0.8438 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2747(2) 1.1192(8) 0.8381(3) 0.031(2) Uani 1 1 d . . . . .
H18A H 0.2798 1.1556 0.8150 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3093(2) 0.9858(8) 0.7764(3) 0.026(2) Uani 1 1 d . . . . .
C20 C 0.3321(2) 1.0003(9) 0.7546(3) 0.032(2) Uani 1 1 d . . . . .
H20A H 0.3553 1.0178 0.7707 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3219(3) 0.9898(9) 0.7089(3) 0.036(2) Uani 1 1 d . . . . .
H21A H 0.3378 1.0002 0.6938 0.043 Uiso 1 1 calc R U . . .
C22 C 0.2869(3) 0.9631(9) 0.6859(3) 0.034(2) Uani 1 1 d . . . . .
H22A H 0.2792 0.9537 0.6550 0.041 Uiso 1 1 calc R U . . .
C23 C 0.2642(3) 0.9509(8) 0.7079(3) 0.030(2) Uani 1 1 d . . . . .
H23A H 0.2409 0.9338 0.6921 0.037 Uiso 1 1 calc R U . . .
C24 C 0.2749(2) 0.9630(7) 0.7526(3) 0.027(2) Uani 1 1 d . . . . .
H24A H 0.2588 0.9559 0.7675 0.032 Uiso 1 1 calc R U . . .
C25 C 0.3295(2) 0.6754(8) 0.7849(3) 0.027(2) Uani 1 1 d . . . . .
C26 C 0.3123(3) 0.5798(8) 0.7659(3) 0.031(2) Uani 1 1 d . . . . .
H26A H 0.3000 0.5385 0.7806 0.038 Uiso 1 1 calc R U . . .
C27 C 0.3130(3) 0.5451(10) 0.7259(4) 0.045(3) Uani 1 1 d . . . . .
H27A H 0.3014 0.4791 0.7133 0.054 Uiso 1 1 calc R U . . .
C28 C 0.3304(3) 0.6048(9) 0.7038(4) 0.037(2) Uani 1 1 d . . . . .
H28A H 0.3302 0.5809 0.6758 0.045 Uiso 1 1 calc R U . . .
C29 C 0.3475(3) 0.6969(10) 0.7219(3) 0.040(3) Uani 1 1 d . . . . .
H29A H 0.3596 0.7373 0.7066 0.048 Uiso 1 1 calc R U . . .
C30 C 0.3478(3) 0.7337(9) 0.7628(4) 0.037(2) Uani 1 1 d . . . . .
H30A H 0.3603 0.7981 0.7756 0.045 Uiso 1 1 calc R U . . .
C31 C 0.2813(2) 0.7177(8) 0.8307(3) 0.028(2) Uani 1 1 d . . . . .
C32 C 0.2710(3) 0.7069(9) 0.8669(4) 0.035(2) Uani 1 1 d . . . . .
H32A H 0.2876 0.6930 0.8950 0.042 Uiso 1 1 calc R U . . .
C33 C 0.2370(3) 0.7162(9) 0.8622(4) 0.042(3) Uani 1 1 d . . . . .
H33A H 0.2300 0.7083 0.8872 0.050 Uiso 1 1 calc R U . . .
C34 C 0.2128(3) 0.7370(9) 0.8217(4) 0.042(3) Uani 1 1 d . . . . .
H34A H 0.1893 0.7454 0.8191 0.050 Uiso 1 1 calc R U . . .
C35 C 0.2222(3) 0.7458(8) 0.7849(4) 0.037(2) Uani 1 1 d . . . . .
H35A H 0.2054 0.7585 0.7569 0.044 Uiso 1 1 calc R U . . .
C36 C 0.2566(3) 0.7359(7) 0.7892(3) 0.031(2) Uani 1 1 d . . . . .
H36A H 0.2634 0.7414 0.7641 0.037 Uiso 1 1 calc R U . . .
C37 C 0.4204(3) 0.6085(9) 0.8851(4) 0.039(3) Uani 1 1 d . . . . .
C38 C 0.4177(3) 0.4997(10) 0.8714(4) 0.045(3) Uani 1 1 d . . . . .
H38A H 0.3979 0.4572 0.8695 0.054 Uiso 1 1 calc R U . . .
C39 C 0.4448(4) 0.4534(11) 0.8602(4) 0.056(3) Uani 1 1 d . . . . .
H39A H 0.4429 0.3796 0.8498 0.067 Uiso 1 1 calc R U . . .
C40 C 0.4737(4) 0.5127(13) 0.8641(4) 0.060(4) Uani 1 1 d . . . . .
H40A H 0.4922 0.4793 0.8577 0.072 Uiso 1 1 calc R U . . .
C41 C 0.4758(3) 0.6209(12) 0.8773(5) 0.057(3) Uani 1 1 d . . . . .
H41A H 0.4957 0.6627 0.8790 0.068 Uiso 1 1 calc R U . . .
C42 C 0.4501(3) 0.6694(11) 0.8878(4) 0.047(3) Uani 1 1 d . . . . .
H42A H 0.4521 0.7442 0.8971 0.056 Uiso 1 1 calc R U . . .
C43 C 0.4023(3) 0.5793(8) 0.9601(3) 0.035(2) Uani 1 1 d . . . . .
C44 C 0.3796(3) 0.5139(11) 0.9719(4) 0.053(3) Uani 1 1 d . . . . .
H44A H 0.3561 0.5110 0.9538 0.064 Uiso 1 1 calc R U . . .
C45 C 0.3911(4) 0.4521(12) 1.0105(4) 0.062(4) Uani 1 1 d . . . . .
H45A H 0.3756 0.4054 1.0182 0.074 Uiso 1 1 calc R U . . .
C46 C 0.4251(4) 0.4586(10) 1.0376(4) 0.053(3) Uani 1 1 d . . . . .
H46A H 0.4326 0.4187 1.0644 0.063 Uiso 1 1 calc R U . . .
C47 C 0.4480(4) 0.5227(9) 1.0258(4) 0.052(3) Uani 1 1 d . . . . .
H47A H 0.4715 0.5254 1.0440 0.062 Uiso 1 1 calc R U . . .
C48 C 0.4367(3) 0.5834(9) 0.9872(4) 0.043(3) Uani 1 1 d . . . . .
H48A H 0.4524 0.6281 0.9791 0.052 Uiso 1 1 calc R U . . .
C49 C 0.3591(2) 1.0755(8) 0.8577(3) 0.028(2) Uani 1 1 d . . . . .
H49A H 0.3498 1.1516 0.8542 0.034 Uiso 1 1 calc R U . . .
H49B H 0.3757 1.0701 0.8419 0.034 Uiso 1 1 calc R U . . .
C50 C 0.3477(3) 0.6178(8) 0.8775(3) 0.029(2) Uani 1 1 d . . . . .
H50A H 0.3491 0.5469 0.8631 0.035 Uiso 1 1 calc R U . . .
H50B H 0.3341 0.6055 0.8970 0.035 Uiso 1 1 calc R U . . .
Cl2A Cl 0.47691(13) 0.1655(5) 0.80933(18) 0.0400(12) Uani 0.5 1 d . . P A 1
C57A C 0.4071(7) 0.197(2) 0.7178(9) 0.039(2) Uani 0.5 1 d . . P B 1
C58A C 0.3960(6) 0.2939(19) 0.6946(9) 0.039(2) Uani 0.5 1 d . . P B 1
H58A H 0.4021 0.3092 0.6693 0.047 Uiso 0.5 1 calc R U P B 1
C59A C 0.3760(6) 0.3692(19) 0.7080(9) 0.039(2) Uani 0.5 1 d . . P B 1
H59A H 0.3669 0.4327 0.6908 0.047 Uiso 0.5 1 calc R U P B 1
C60A C 0.3692(6) 0.349(2) 0.7488(10) 0.039(2) Uani 0.5 1 d . . P B 1
H60A H 0.3572 0.4020 0.7598 0.047 Uiso 0.5 1 calc R U P B 1
C61A C 0.3803(7) 0.253(2) 0.7705(9) 0.039(2) Uani 0.5 1 d . . P B 1
H61A H 0.3750 0.2358 0.7961 0.047 Uiso 0.5 1 calc R U P B 1
C62A C 0.3995(6) 0.1813(18) 0.7552(8) 0.039(2) Uani 0.5 1 d . . P B 1
H62A H 0.4079 0.1163 0.7717 0.047 Uiso 0.5 1 calc R U P B 1
C51A C 0.4281(9) 0.139(3) 0.6473(13) 0.042(2) Uani 0.5 1 d . . P B 1
C52A C 0.4501(6) 0.188(2) 0.6303(8) 0.042(2) Uani 0.5 1 d . . P B 1
H52A H 0.4733 0.1991 0.6484 0.051 Uiso 0.5 1 calc R U P B 1
C53A C 0.4392(6) 0.224(2) 0.5860(7) 0.042(2) Uani 0.5 1 d . . P B 1
H53A H 0.4552 0.2599 0.5752 0.051 Uiso 0.5 1 calc R U P B 1
C54A C 0.4070(6) 0.209(2) 0.5592(9) 0.042(2) Uani 0.5 1 d . . P B 1
H54A H 0.4005 0.2316 0.5294 0.051 Uiso 0.5 1 calc R U P B 1
C55A C 0.3824(7) 0.159(2) 0.5751(9) 0.042(2) Uani 0.5 1 d . . P B 1
H55A H 0.3591 0.1534 0.5566 0.051 Uiso 0.5 1 calc R U P B 1
C56A C 0.3919(7) 0.120(2) 0.6157(8) 0.042(2) Uani 0.5 1 d . . P B 1
H56A H 0.3760 0.0802 0.6251 0.051 Uiso 0.5 1 calc R U P B 1
C63A C 0.4659(17) -0.118(6) 0.6594(15) 0.040(2) Uani 0.5 1 d . . P A 1
C64A C 0.4984(6) -0.099(2) 0.6570(9) 0.040(2) Uani 0.5 1 d . . P A 1
H64A H 0.5178 -0.0891 0.6828 0.047 Uiso 0.5 1 calc R U P A 1
C65A C 0.5018(6) -0.096(2) 0.6157(9) 0.040(2) Uani 0.5 1 d . . P A 1
H65A H 0.5237 -0.0825 0.6131 0.047 Uiso 0.5 1 calc R U P A 1
C66A C 0.4736(7) -0.111(2) 0.5788(9) 0.040(2) Uani 0.5 1 d . . P A 1
H66A H 0.4759 -0.1115 0.5506 0.047 Uiso 0.5 1 calc R U P A 1
C67A C 0.4420(7) -0.127(2) 0.5831(8) 0.040(2) Uani 0.5 1 d . . P A 1
H67A H 0.4225 -0.1357 0.5574 0.047 Uiso 0.5 1 calc R U P A 1
C68A C 0.4378(7) -0.130(2) 0.6231(9) 0.040(2) Uani 0.5 1 d . . P A 1
H68A H 0.4157 -0.1395 0.6254 0.047 Uiso 0.5 1 calc R U P A 1
H2IR H 0.4841 0.0920 0.7874 0.050 Uiso 0.5 1 d . . P C 2
O2 O 0.4965(6) 0.3478(17) 0.7829(8) 0.085(7) Uani 0.5 1 d . . P A 2
C2O C 0.5004(6) 0.268(2) 0.7699(8) 0.047(6) Uani 0.5 1 d . . P A 2
C02 C 0.5098(4) -0.0537(16) 0.7408(6) 0.025(4) Uani 0.5 1 d D . P A 2
C51 C 0.4333(12) 0.158(3) 0.6536(13) 0.055(3) Uani 0.5 1 d . . P B 2
C52 C 0.4475(8) 0.253(2) 0.6474(9) 0.055(3) Uani 0.5 1 d . . P B 2
H52B H 0.4647 0.2895 0.6706 0.067 Uiso 0.5 1 calc R U P B 2
C53 C 0.4357(8) 0.296(2) 0.6058(8) 0.055(3) Uani 0.5 1 d . . P B 2
H53B H 0.4458 0.3616 0.6001 0.067 Uiso 0.5 1 calc R U P B 2
C54 C 0.4103(9) 0.248(2) 0.5723(10) 0.055(3) Uani 0.5 1 d . . P B 2
H54B H 0.4023 0.2812 0.5441 0.067 Uiso 0.5 1 calc R U P B 2
C55 C 0.3962(9) 0.148(2) 0.5802(10) 0.055(3) Uani 0.5 1 d . . P B 2
H55B H 0.3789 0.1105 0.5575 0.067 Uiso 0.5 1 calc R U P B 2
C56 C 0.4088(9) 0.104(2) 0.6232(10) 0.055(3) Uani 0.5 1 d . . P B 2
H56B H 0.3998 0.0374 0.6301 0.067 Uiso 0.5 1 calc R U P B 2
C57 C 0.4183(6) 0.191(2) 0.7341(10) 0.044(3) Uani 0.5 1 d . . P B 2
C58 C 0.3950(7) 0.257(2) 0.7083(10) 0.044(3) Uani 0.5 1 d . . P B 2
H58B H 0.3923 0.2600 0.6780 0.053 Uiso 0.5 1 calc R U P B 2
C59 C 0.3729(6) 0.327(2) 0.7249(10) 0.044(3) Uani 0.5 1 d . . P B 2
H59B H 0.3574 0.3799 0.7075 0.053 Uiso 0.5 1 calc R U P B 2
C60 C 0.3771(7) 0.307(3) 0.7686(10) 0.044(3) Uani 0.5 1 d . . P B 2
H60B H 0.3625 0.3432 0.7815 0.053 Uiso 0.5 1 calc R U P B 2
C61 C 0.3999(6) 0.2420(19) 0.7917(9) 0.044(3) Uani 0.5 1 d . . P B 2
H61B H 0.4010 0.2328 0.8213 0.053 Uiso 0.5 1 calc R U P B 2
C62 C 0.4241(6) 0.1813(19) 0.7787(9) 0.044(3) Uani 0.5 1 d . . P B 2
H62B H 0.4422 0.1390 0.7982 0.053 Uiso 0.5 1 calc R U P B 2
C63 C 0.4658(18) -0.122(6) 0.6543(15) 0.045(3) Uani 0.5 1 d . . P A 2
C64 C 0.4904(7) -0.083(2) 0.6364(9) 0.045(3) Uani 0.5 1 d . . P A 2
H64B H 0.5113 -0.0520 0.6549 0.054 Uiso 0.5 1 calc R U P A 2
C65 C 0.4837(8) -0.092(2) 0.5915(9) 0.045(3) Uani 0.5 1 d . . P A 2
H65B H 0.5001 -0.0648 0.5792 0.054 Uiso 0.5 1 calc R U P A 2
C66 C 0.4544(8) -0.137(2) 0.5653(9) 0.045(3) Uani 0.5 1 d . . P A 2
H66B H 0.4504 -0.1414 0.5346 0.054 Uiso 0.5 1 calc R U P A 2
C67 C 0.4307(7) -0.177(2) 0.5808(8) 0.045(3) Uani 0.5 1 d . . P A 2
H67B H 0.4103 -0.2089 0.5611 0.054 Uiso 0.5 1 calc R U P A 2
C68 C 0.4353(7) -0.173(2) 0.6249(9) 0.045(3) Uani 0.5 1 d . . P A 2
H68B H 0.4186 -0.2039 0.6357 0.054 Uiso 0.5 1 calc R U P A 2
C69 C 0.4556(4) -0.2581(10) 0.7232(4) 0.053(3) Uani 1 1 d . . . . .
C70 C 0.4648(7) -0.3432(12) 0.7015(6) 0.108(8) Uani 1 1 d . . . . .
H70A H 0.4758 -0.3286 0.6807 0.130 Uiso 1 1 calc R U . . .
C71 C 0.4578(6) -0.4508(12) 0.7103(6) 0.094(7) Uani 1 1 d . . . . .
H71A H 0.4638 -0.5098 0.6949 0.113 Uiso 1 1 calc R U . . .
C72 C 0.4423(4) -0.4738(12) 0.7409(5) 0.069(4) Uani 1 1 d . . . . .
H72A H 0.4380 -0.5480 0.7470 0.083 Uiso 1 1 calc R U . . .
C73 C 0.4330(3) -0.3878(12) 0.7625(5) 0.056(3) Uani 1 1 d . . . . .
H73A H 0.4219 -0.4025 0.7832 0.068 Uiso 1 1 calc R U . . .
C74 C 0.4400(3) -0.2794(10) 0.7538(4) 0.050(3) Uani 1 1 d . . . . .
H74A H 0.4339 -0.2201 0.7689 0.060 Uiso 1 1 calc R U . . .
C75 C 0.4291(4) -0.0324(10) 0.7113(4) 0.056(4) Uani 1 1 d . . . . .
H75A H 0.4237 -0.0434 0.7386 0.067 Uiso 1 1 calc R U . . .
H75B H 0.4084 -0.0509 0.6860 0.067 Uiso 1 1 calc R U . . .
H1IR H 0.4067 0.8847 0.8856 0.082 Uiso 1 1 d . . . . .
H1C H 0.3595 0.8504 0.8314 0.144 Uiso 1 1 d . . . . .
H2C H 0.5169(3) -0.0779(15) 0.7160(9) 0.06(7) Uiso 0.5 1 d D . P . .
Cl12 Cl 0.2136(5) 1.6092(18) 0.9704(7) 0.077(4) Uani 0.2 1 d D . P . .
Cl11 Cl 0.2613(5) 1.4906(18) 0.9426(7) 0.077(4) Uani 0.2 1 d D . P . .
C1CL C 0.2256(14) 1.477(3) 0.959(3) 0.077(4) Uani 0.2 1 d D . P . .
H1CA H 0.2311 1.4293 0.9850 0.092 Uiso 0.2 1 calc R U P . .
H1CB H 0.2065 1.4424 0.9349 0.092 Uiso 0.2 1 calc R U P . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C1O Ir1 C01 170.2(5) . .
C1O Ir1 P1 90.7(4) . .
C01 Ir1 P1 86.2(3) . .
C1O Ir1 P4 96.7(4) . .
C01 Ir1 P4 85.7(3) . .
P1 Ir1 P4 170.92(9) . .
C1O Ir1 Cl1 95.9(4) . .
C01 Ir1 Cl1 93.8(3) . .
P1 Ir1 Cl1 102.31(9) . .
P4 Ir1 Cl1 82.28(9) . .
C1O Ir1 H1IR 95.8 . .
C01 Ir1 H1IR 74.5 . .
P1 Ir1 H1IR 79.3 . .
P4 Ir1 H1IR 94.6 . .
Cl1 Ir1 H1IR 168.1 . .
C7 P1 C49 109.2(5) . .
C7 P1 C1 104.4(5) . .
C49 P1 C1 103.0(5) . .
C7 P1 Ir1 118.0(4) . .
C49 P1 Ir1 104.9(3) . .
C1 P1 Ir1 116.3(4) . .
P2 C01 P3 120.6(5) . .
P2 C01 Ir1 115.7(5) . .
P3 C01 Ir1 115.6(5) . .
P2 C01 H1C 96.1 . .
P3 C01 H1C 95.0 . .
Ir1 C01 H1C 107.7 . .
C2 C1 C6 118.8(11) . .
C2 C1 P1 122.1(9) . .
C6 C1 P1 118.9(8) . .
O1 C1O Ir1 175.6(13) . .
C2O Ir2 C2O 39.6(16) . 2_656
C2O Ir2 C02 166.7(9) . .
C2O Ir2 C02 147.3(9) 2_656 .
C2O Ir2 C02 147.3(9) . 2_656
C2O Ir2 C02 166.7(9) 2_656 2_656
C02 Ir2 C02 30.6(10) . 2_656
C2O Ir2 P5 87.6(7) . 2_656
C2O Ir2 P5 97.7(7) 2_656 2_656
C02 Ir2 P5 80.3(5) . 2_656
C02 Ir2 P5 94.3(5) 2_656 2_656
C2O Ir2 P5 97.7(7) . .
C2O Ir2 P5 87.6(7) 2_656 .
C02 Ir2 P5 94.3(5) . .
C02 Ir2 P5 80.3(5) 2_656 .
P5 Ir2 P5 174.40(16) 2_656 .
P5 Ir2 Cl2A 98.36(14) 2_656 .
P5 Ir2 Cl2A 82.87(14) . .
P5 Ir2 Cl2A 82.87(14) 2_656 2_656
P5 Ir2 Cl2A 98.37(14) . 2_656
Cl2A Ir2 Cl2A 154.7(3) . 2_656
C2O Ir2 H2IR 84.5 . .
C2O Ir2 H2IR 120.3 2_656 .
C02 Ir2 H2IR 92.1 . .
C02 Ir2 H2IR 63.0 2_656 .
P5 Ir2 H2IR 98.6 2_656 .
P5 Ir2 H2IR 80.1 . .
C49 P2 C19 110.3(5) . .
C49 P2 C13 106.2(5) . .
C19 P2 C13 108.8(4) . .
C49 P2 C01 100.2(5) . .
C19 P2 C01 110.3(5) . .
C13 P2 C01 120.6(5) . .
C1 C2 C3 119.8(12) . .
C1 C2 H2A 120.1 . .
C3 C2 H2A 120.1 . .
C25 P3 C50 108.5(5) . .
C25 P3 C31 107.7(4) . .
C50 P3 C31 107.6(5) . .
C25 P3 C01 110.8(5) . .
C50 P3 C01 107.7(4) . .
C31 P3 C01 114.4(5) . .
C4 C3 C2 121.2(12) . .
C4 C3 H3A 119.4 . .
C2 C3 H3A 119.4 . .
C37 P4 C50 108.1(5) . .
C37 P4 C43 100.5(5) . .
C50 P4 C43 105.2(5) . .
C37 P4 Ir1 119.6(4) . .
C50 P4 Ir1 105.8(3) . .
C43 P4 Ir1 116.6(3) . .
C3 C4 C5 119.5(12) . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 120.2 . .
C51 P5 C57 110.5(17) . .
C51 P5 C75 114.3(12) . .
C57 P5 C75 105.5(10) . .
C75 P5 C51A 104.6(11) . .
C75 P5 C57A 105.3(10) . .
C51A P5 C57A 96.1(15) . .
C51 P5 Ir2 112.6(15) . .
C57 P5 Ir2 108.0(9) . .
C75 P5 Ir2 105.4(5) . .
C51A P5 Ir2 119.4(11) . .
C57A P5 Ir2 124.0(8) . .
C4 C5 C6 120.1(13) . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
C63A P6 C75 107(2) . .
C02 P6 C75 90.0(8) 2_656 .
C63A P6 C69 107(3) . .
C02 P6 C69 110.4(8) 2_656 .
C75 P6 C69 110.0(6) . .
C02 P6 C63 131(2) 2_656 .
C75 P6 C63 108(2) . .
C69 P6 C63 105(2) . .
C02 P6 C02 35.6(11) 2_656 .
C75 P6 C02 114.4(7) . .
C69 P6 C02 119.9(7) . .
C63 P6 C02 97(2) . .
C5 C6 C1 120.4(12) . .
C5 C6 H6A 119.8 . .
C1 C6 H6A 119.8 . .
C12 C7 C8 120.3(11) . .
C12 C7 P1 121.8(9) . .
C8 C7 P1 117.6(9) . .
C9 C8 C7 119.3(12) . .
C9 C8 H8A 120.3 . .
C7 C8 H8A 120.3 . .
C10 C9 C8 120.7(13) . .
C10 C9 H9A 119.7 . .
C8 C9 H9A 119.7 . .
C9 C10 C11 119.9(12) . .
C9 C10 H10A 120.0 . .
C11 C10 H10A 120.0 . .
C12 C11 C10 120.2(13) . .
C12 C11 H11A 119.9 . .
C10 C11 H11A 119.9 . .
C11 C12 C7 119.6(12) . .
C11 C12 H12A 120.2 . .
C7 C12 H12A 120.2 . .
C14 C13 C18 121.2(10) . .
C14 C13 P2 122.7(8) . .
C18 C13 P2 115.3(7) . .
C13 C14 C15 118.8(11) . .
C13 C14 H14A 120.6 . .
C15 C14 H14A 120.6 . .
C16 C15 C14 121.0(11) . .
C16 C15 H15A 119.5 . .
C14 C15 H15A 119.5 . .
C15 C16 C17 118.7(11) . .
C15 C16 H16A 120.6 . .
C17 C16 H16A 120.6 . .
C18 C17 C16 120.9(11) . .
C18 C17 H17A 119.5 . .
C16 C17 H17A 119.5 . .
C17 C18 C13 119.2(10) . .
C17 C18 H18A 120.4 . .
C13 C18 H18A 120.4 . .
C20 C19 C24 119.4(9) . .
C20 C19 P2 119.6(7) . .
C24 C19 P2 120.6(8) . .
C19 C20 C21 121.5(9) . .
C19 C20 H20A 119.3 . .
C21 C20 H20A 119.3 . .
C20 C21 C22 117.4(10) . .
C20 C21 H21A 121.3 . .
C22 C21 H21A 121.3 . .
C23 C22 C21 120.7(9) . .
C23 C22 H22A 119.7 . .
C21 C22 H22A 119.7 . .
C22 C23 C24 120.4(9) . .
C22 C23 H23A 119.8 . .
C24 C23 H23A 119.8 . .
C23 C24 C19 120.6(9) . .
C23 C24 H24A 119.7 . .
C19 C24 H24A 119.7 . .
C26 C25 C30 118.8(9) . .
C26 C25 P3 117.7(7) . .
C30 C25 P3 123.5(8) . .
C27 C26 C25 120.1(9) . .
C27 C26 H26A 120.0 . .
C25 C26 H26A 120.0 . .
C26 C27 C28 120.7(10) . .
C26 C27 H27A 119.6 . .
C28 C27 H27A 119.6 . .
C29 C28 C27 120.1(10) . .
C29 C28 H28A 120.0 . .
C27 C28 H28A 120.0 . .
C28 C29 C30 120.7(10) . .
C28 C29 H29A 119.7 . .
C30 C29 H29A 119.7 . .
C25 C30 C29 119.6(10) . .
C25 C30 H30A 120.2 . .
C29 C30 H30A 120.2 . .
C32 C31 C36 119.6(10) . .
C32 C31 P3 121.1(8) . .
C36 C31 P3 119.1(8) . .
C33 C32 C31 119.9(10) . .
C33 C32 H32A 120.1 . .
C31 C32 H32A 120.1 . .
C32 C33 C34 120.6(11) . .
C32 C33 H33A 119.7 . .
C34 C33 H33A 119.7 . .
C35 C34 C33 120.7(10) . .
C35 C34 H34A 119.7 . .
C33 C34 H34A 119.7 . .
C34 C35 C36 119.1(10) . .
C34 C35 H35A 120.5 . .
C36 C35 H35A 120.5 . .
C35 C36 C31 120.1(10) . .
C35 C36 H36A 120.0 . .
C31 C36 H36A 120.0 . .
C38 C37 C42 119.5(11) . .
C38 C37 P4 119.7(9) . .
C42 C37 P4 119.5(9) . .
C37 C38 C39 118.5(12) . .
C37 C38 H38A 120.8 . .
C39 C38 H38A 120.8 . .
C40 C39 C38 121.1(13) . .
C40 C39 H39A 119.4 . .
C38 C39 H39A 119.4 . .
C39 C40 C41 119.6(13) . .
C39 C40 H40A 120.2 . .
C41 C40 H40A 120.2 . .
C42 C41 C40 121.2(14) . .
C42 C41 H41A 119.4 . .
C40 C41 H41A 119.4 . .
C41 C42 C37 120.0(13) . .
C41 C42 H42A 120.0 . .
C37 C42 H42A 120.0 . .
C44 C43 C48 119.3(10) . .
C44 C43 P4 124.3(8) . .
C48 C43 P4 116.3(8) . .
C43 C44 C45 119.9(12) . .
C43 C44 H44A 120.0 . .
C45 C44 H44A 120.0 . .
C46 C45 C44 120.2(13) . .
C46 C45 H45A 119.9 . .
C44 C45 H45A 119.9 . .
C47 C46 C45 120.3(11) . .
C47 C46 H46A 119.9 . .
C45 C46 H46A 119.9 . .
C46 C47 C48 119.5(12) . .
C46 C47 H47A 120.2 . .
C48 C47 H47A 120.2 . .
C47 C48 C43 120.7(12) . .
C47 C48 H48A 119.7 . .
C43 C48 H48A 119.7 . .
P2 C49 P1 109.1(5) . .
P2 C49 H49A 109.9 . .
P1 C49 H49A 109.9 . .
P2 C49 H49B 109.9 . .
P1 C49 H49B 109.9 . .
H49A C49 H49B 108.3 . .
P3 C50 P4 111.6(5) . .
P3 C50 H50A 109.3 . .
P4 C50 H50A 109.3 . .
P3 C50 H50B 109.3 . .
P4 C50 H50B 109.3 . .
H50A C50 H50B 108.0 . .
C62A C57A C58A 118(3) . .
C62A C57A P5 120(2) . .
C58A C57A P5 120.2(19) . .
C57A C58A C59A 120(3) . .
C57A C58A H58A 119.8 . .
C59A C58A H58A 119.8 . .
C58A C59A C60A 119(2) . .
C58A C59A H59A 120.3 . .
C60A C59A H59A 120.3 . .
C61A C60A C59A 118(2) . .
C61A C60A H60A 120.8 . .
C59A C60A H60A 120.8 . .
C60A C61A C62A 119(2) . .
C60A C61A H61A 120.3 . .
C62A C61A H61A 120.3 . .
C57A C62A C61A 124(2) . .
C57A C62A H62A 117.9 . .
C61A C62A H62A 117.9 . .
C52A C51A C56A 116(3) . .
C52A C51A P5 120(2) . .
C56A C51A P5 124(2) . .
C51A C52A C53A 121(3) . .
C51A C52A H52A 119.3 . .
C53A C52A H52A 119.3 . .
C54A C53A C52A 121(2) . .
C54A C53A H53A 119.4 . .
C52A C53A H53A 119.4 . .
C53A C54A C55A 120(2) . .
C53A C54A H54A 119.9 . .
C55A C54A H54A 119.9 . .
C56A C55A C54A 120(2) . .
C56A C55A H55A 120.0 . .
C54A C55A H55A 120.0 . .
C55A C56A C51A 121(3) . .
C55A C56A H56A 119.6 . .
C51A C56A H56A 119.6 . .
C68A C63A C64A 122(4) . .
C68A C63A P6 123(4) . .
C64A C63A P6 115(4) . .
C65A C64A C63A 118(3) . .
C65A C64A H64A 120.9 . .
C63A C64A H64A 120.9 . .
C66A C65A C64A 120(2) . .
C66A C65A H65A 120.0 . .
C64A C65A H65A 120.0 . .
C67A C66A C65A 119(2) . .
C67A C66A H66A 120.3 . .
C65A C66A H66A 120.3 . .
C68A C67A C66A 122(2) . .
C68A C67A H67A 118.9 . .
C66A C67A H67A 118.9 . .
C63A C68A C67A 118(3) . .
C63A C68A H68A 120.9 . .
C67A C68A H68A 120.9 . .
O2 C2O C2O 116(2) . 2_656
O2 C2O Ir2 169(3) . .
C2O C2O Ir2 70.2(8) 2_656 .
C02 C02 P6 83.2(18) 2_656 2_656
C02 C02 P6 61.2(14) 2_656 .
P6 C02 P6 116.9(10) 2_656 .
C02 C02 Ir2 74.7(5) 2_656 .
P6 C02 Ir2 113.9(10) 2_656 .
P6 C02 Ir2 104.9(8) . .
C02 C02 H2C 150(2) 2_656 .
P6 C02 H2C 109(2) 2_656 .
P6 C02 H2C 89.5(13) . .
Ir2 C02 H2C 121.0(18) . .
C56 C51 C52 125(4) . .
C56 C51 P5 115(3) . .
C52 C51 P5 119(3) . .
C51 C52 C53 116(3) . .
C51 C52 H52B 121.9 . .
C53 C52 H52B 121.9 . .
C54 C53 C52 123(3) . .
C54 C53 H53B 118.4 . .
C52 C53 H53B 118.4 . .
C53 C54 C55 119(3) . .
C53 C54 H54B 120.7 . .
C55 C54 H54B 120.7 . .
C54 C55 C56 118(3) . .
C54 C55 H55B 121.2 . .
C56 C55 H55B 121.2 . .
C51 C56 C55 119(3) . .
C51 C56 H56B 120.5 . .
C55 C56 H56B 120.5 . .
C58 C57 C62 123(3) . .
C58 C57 P5 115(2) . .
C62 C57 P5 122(2) . .
C57 C58 C59 122(3) . .
C57 C58 H58B 119.0 . .
C59 C58 H58B 119.0 . .
C60 C59 C58 113(3) . .
C60 C59 H59B 123.3 . .
C58 C59 H59B 123.3 . .
C61 C60 C59 121(3) . .
C61 C60 H60B 119.3 . .
C59 C60 H60B 119.3 . .
C60 C61 C62 128(3) . .
C60 C61 H61B 116.2 . .
C62 C61 H61B 116.2 . .
C57 C62 C61 112(2) . .
C57 C62 H62B 123.9 . .
C61 C62 H62B 123.9 . .
C64 C63 C68 118(3) . .
C64 C63 P6 132(4) . .
C68 C63 P6 110(4) . .
C65 C64 C63 119(3) . .
C65 C64 H64B 120.3 . .
C63 C64 H64B 120.3 . .
C66 C65 C64 121(3) . .
C66 C65 H65B 119.7 . .
C64 C65 H65B 119.7 . .
C67 C66 C65 122(3) . .
C67 C66 H66B 118.9 . .
C65 C66 H66B 118.9 . .
C66 C67 C68 121(3) . .
C66 C67 H67B 119.4 . .
C68 C67 H67B 119.4 . .
C67 C68 C63 119(3) . .
C67 C68 H68B 120.5 . .
C63 C68 H68B 120.5 . .
C70 C69 C74 120.4(13) . .
C70 C69 P6 119.7(11) . .
C74 C69 P6 119.9(9) . .
C69 C70 C71 119.2(16) . .
C69 C70 H70A 120.4 . .
C71 C70 H70A 120.4 . .
C72 C71 C70 121.2(14) . .
C72 C71 H71A 119.4 . .
C70 C71 H71A 119.4 . .
C73 C72 C71 119.2(14) . .
C73 C72 H72A 120.4 . .
C71 C72 H72A 120.4 . .
C72 C73 C74 119.9(14) . .
C72 C73 H73A 120.0 . .
C74 C73 H73A 120.0 . .
C69 C74 C73 120.0(12) . .
C69 C74 H74A 120.0 . .
C73 C74 H74A 120.0 . .
P6 C75 P5 108.1(7) . .
P6 C75 H75A 110.1 . .
P5 C75 H75A 110.1 . .
P6 C75 H75B 110.1 . .
P5 C75 H75B 110.1 . .
H75A C75 H75B 108.4 . .
Cl11 C1CL Cl12 108.0(19) . .
Cl11 C1CL H1CA 110.1 . .
Cl12 C1CL H1CA 110.1 . .
Cl11 C1CL H1CB 110.1 . .
Cl12 C1CL H1CB 110.1 . .
H1CA C1CL H1CB 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Ir1 2.500(3) .
Ir1 C1O 1.861(12) .
Ir1 C01 2.198(9) .
Ir1 P1 2.335(3) .
Ir1 P4 2.347(3) .
Ir1 H1IR 1.5984 .
P1 C7 1.810(12) .
P1 C49 1.814(10) .
P1 C1 1.820(11) .
O1 C1O 1.157(14) .
C01 P2 1.800(10) .
C01 P3 1.823(9) .
C01 H1C 0.9934 .
C1 C2 1.364(16) .
C1 C6 1.389(18) .
Ir2 C2O 1.89(3) .
Ir2 C2O 1.89(3) 2_656
Ir2 C02 2.190(19) .
Ir2 C02 2.190(19) 2_656
Ir2 P5 2.344(4) 2_656
Ir2 P5 2.344(4) .
Ir2 Cl2A 2.479(5) .
Ir2 Cl2A 2.479(5) 2_656
Ir2 H2IR 1.6010 .
P2 C49 1.797(9) .
P2 C19 1.798(10) .
P2 C13 1.799(10) .
C2 C3 1.400(18) .
C2 H2A 0.9500 .
P3 C25 1.795(10) .
P3 C50 1.805(9) .
P3 C31 1.808(10) .
C3 C4 1.347(19) .
C3 H3A 0.9500 .
P4 C37 1.808(12) .
P4 C50 1.821(10) .
P4 C43 1.826(10) .
C4 C5 1.373(18) .
C4 H4A 0.9500 .
P5 C51 1.75(4) .
P5 C57 1.78(3) .
P5 C75 1.833(12) .
P5 C51A 1.86(4) .
P5 C57A 1.89(3) .
C5 C6 1.384(17) .
C5 H5A 0.9500 .
P6 C63A 1.72(4) .
P6 C02 1.743(19) 2_656
P6 C75 1.781(14) .
P6 C69 1.789(13) .
P6 C63 1.88(5) .
P6 C02 1.975(18) .
C6 H6A 0.9500 .
C7 C12 1.383(16) .
C7 C8 1.390(16) .
C8 C9 1.380(18) .
C8 H8A 0.9500 .
C9 C10 1.36(2) .
C9 H9A 0.9500 .
C10 C11 1.391(19) .
C10 H10A 0.9500 .
C11 C12 1.375(17) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C14 1.372(15) .
C13 C18 1.399(14) .
C14 C15 1.391(16) .
C14 H14A 0.9500 .
C15 C16 1.390(18) .
C15 H15A 0.9500 .
C16 C17 1.397(17) .
C16 H16A 0.9500 .
C17 C18 1.366(15) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C20 1.369(14) .
C19 C24 1.395(13) .
C20 C21 1.401(15) .
C20 H20A 0.9500 .
C21 C22 1.424(15) .
C21 H21A 0.9500 .
C22 C23 1.364(15) .
C22 H22A 0.9500 .
C23 C24 1.372(14) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C26 1.389(14) .
C25 C30 1.394(15) .
C26 C27 1.373(15) .
C26 H26A 0.9500 .
C27 C28 1.377(16) .
C27 H27A 0.9500 .
C28 C29 1.346(16) .
C28 H28A 0.9500 .
C29 C30 1.397(15) .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C31 C32 1.380(14) .
C31 C36 1.403(14) .
C32 C33 1.370(16) .
C32 H32A 0.9500 .
C33 C34 1.380(17) .
C33 H33A 0.9500 .
C34 C35 1.379(16) .
C34 H34A 0.9500 .
C35 C36 1.385(15) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C37 C38 1.384(16) .
C37 C42 1.409(17) .
C38 C39 1.408(18) .
C38 H38A 0.9500 .
C39 C40 1.36(2) .
C39 H39A 0.9500 .
C40 C41 1.37(2) .
C40 H40A 0.9500 .
C41 C42 1.358(17) .
C41 H41A 0.9500 .
C42 H42A 0.9500 .
C43 C44 1.379(17) .
C43 C48 1.396(16) .
C44 C45 1.394(17) .
C44 H44A 0.9500 .
C45 C46 1.386(19) .
C45 H45A 0.9500 .
C46 C47 1.375(19) .
C46 H46A 0.9500 .
C47 C48 1.390(16) .
C47 H47A 0.9500 .
C48 H48A 0.9500 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C57A C62A 1.37(3) .
C57A C58A 1.38(4) .
C58A C59A 1.40(3) .
C58A H58A 0.9500 .
C59A C60A 1.46(4) .
C59A H59A 0.9500 .
C60A C61A 1.36(3) .
C60A H60A 0.9500 .
C61A C62A 1.38(3) .
C61A H61A 0.9500 .
C62A H62A 0.9500 .
C51A C52A 1.35(5) .
C51A C56A 1.52(4) .
C52A C53A 1.42(3) .
C52A H52A 0.9500 .
C53A C54A 1.33(3) .
C53A H53A 0.9500 .
C54A C55A 1.42(4) .
C54A H54A 0.9500 .
C55A C56A 1.32(4) .
C55A H55A 0.9500 .
C56A H56A 0.9500 .
C63A C68A 1.35(6) .
C63A C64A 1.39(7) .
C64A C65A 1.39(3) .
C64A H64A 0.9500 .
C65A C66A 1.37(4) .
C65A H65A 0.9500 .
C66A C67A 1.37(4) .
C66A H66A 0.9500 .
C67A C68A 1.37(4) .
C67A H67A 0.9500 .
C68A H68A 0.9500 .
O2 C2O 1.09(3) .
C2O C2O 1.28(5) 2_656
C02 C02 1.16(4) 2_656
C02 P6 1.743(19) 2_656
C02 H2C 0.990(10) .
C51 C56 1.32(5) .
C51 C52 1.34(5) .
C52 C53 1.37(4) .
C52 H52B 0.9500 .
C53 C54 1.36(4) .
C53 H53B 0.9500 .
C54 C55 1.41(5) .
C54 H54B 0.9500 .
C55 C56 1.41(4) .
C55 H55B 0.9500 .
C56 H56B 0.9500 .
C57 C58 1.31(4) .
C57 C62 1.39(4) .
C58 C59 1.47(4) .
C58 H58B 0.9500 .
C59 C60 1.39(4) .
C59 H59B 0.9500 .
C60 C61 1.26(4) .
C60 H60B 0.9500 .
C61 C62 1.42(3) .
C61 H61B 0.9500 .
C62 H62B 0.9500 .
C63 C64 1.41(7) .
C63 C68 1.44(7) .
C64 C65 1.39(4) .
C64 H64B 0.9500 .
C65 C66 1.34(4) .
C65 H65B 0.9500 .
C66 C67 1.34(4) .
C66 H66B 0.9500 .
C67 C68 1.38(4) .
C67 H67B 0.9500 .
C68 H68B 0.9500 .
C69 C70 1.37(2) .
C69 C74 1.380(18) .
C70 C71 1.39(2) .
C70 H70A 0.9500 .
C71 C72 1.38(2) .
C71 H71A 0.9500 .
C72 C73 1.38(2) .
C72 H72A 0.9500 .
C73 C74 1.393(19) .
C73 H73A 0.9500 .
C74 H74A 0.9500 .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
Cl12 C1CL 1.76(2) .
Cl11 C1CL 1.73(2) .
C1CL H1CA 0.9900 .
C1CL H1CB 0.9900 .
