#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:16:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179782 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007868.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_7007868
loop_
_publ_author_name
'Moxham, Gemma L.'
'Douglas, Thomas M.'
'Brayshaw, Simon K.'
'Kociok-Köhn, Gabriele'
'Lowe, John P.'
'Weller, Andrew S.'
_publ_section_title
;
 The role of halogenated carborane monoanions in olefin hydrogenation
 catalysed by cationic iridium phosphine complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5492
_journal_page_last               5505
_journal_paper_doi               10.1039/b612049k
_journal_year                    2006
_chemical_formula_moiety         'C17 H30 B11 I6 Ir P2'
_chemical_formula_sum            'C17 H30 B11 I6 Ir P2'
_chemical_formula_weight         1368.86
_chemical_name_common            8b
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 105.9520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7370(2)
_cell_length_b                   15.3900(2)
_cell_length_c                   17.5500(3)
_cell_measurement_reflns_used    45680
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.508
_cell_measurement_theta_min      2.910
_cell_volume                     3567.41(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
'Collect, Nonius program suite version 1.9 (1997)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP3 for Windows - L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material  'SHELX97-2, G. M. Sheldrick'
_computing_structure_refinement
;
SHELX97-2 Program for Crystal Structure Analysis. G. M. Sheldrick,
Institut f. Anorg. Chemie der Universität, Tammanstrasse 4,
D-3400 Göttingen, Germany, 1998.
;
_computing_structure_solution
;
SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
(1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '222 1.5 degree images with 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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30251
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.036
_exptl_absorpt_correction_T_max  0.0270
_exptl_absorpt_correction_T_min  0.0135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.935
_refine_diff_density_min         -1.699
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         10736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0344
_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)+(0.0343P)²+7.4152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                10013
_reflns_number_total             10736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612049k.txt
_cod_data_source_block           k05asw9
_cod_database_code               7007868
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
Ir Ir 0.291667(12) 0.393531(10) 0.853102(8) 0.02635(5) Uani 1 1 d . . .
H1A H 0.398(5) 0.349(5) 0.893(4) 0.054(18) Uiso 1 1 d . . .
H1B H 0.247(8) 0.307(8) 0.802(6) 0.11(3) Uiso 1 1 d . . .
I8 I 0.11255(2) 0.48168(2) 0.788441(16) 0.03262(6) Uani 1 1 d . . .
I12 I 0.12658(2) 0.59656(2) 0.999853(17) 0.03344(7) Uani 1 1 d . . .
I7 I 0.383457(18) 0.541764(17) 0.929491(15) 0.02835(6) Uani 1 1 d . . .
I11 I 0.35555(2) 0.77288(2) 1.043361(18) 0.03856(7) Uani 1 1 d . . .
I10 I 0.06140(3) 0.85660(2) 0.95767(2) 0.04317(8) Uani 1 1 d . . .
I9 I -0.08945(2) 0.67280(3) 0.79920(2) 0.04835(9) Uani 1 1 d . . .
P1 P 0.34707(9) 0.40021(8) 0.74098(6) 0.0328(2) Uani 1 1 d . . .
P2 P 0.24519(8) 0.33274(7) 0.95734(6) 0.02883(19) Uani 1 1 d . . .
C2 C 0.4610(3) 0.4602(3) 0.7415(2) 0.0292(7) Uani 1 1 d . . .
C3 C 0.5519(4) 0.4366(3) 0.7955(3) 0.0377(9) Uani 1 1 d . . .
H3 H 0.5520 0.3936 0.8343 0.045 Uiso 1 1 calc R . .
C4 C 0.6418(4) 0.4750(4) 0.7932(3) 0.0457(12) Uani 1 1 d . . .
H4 H 0.7037 0.4566 0.8288 0.055 Uiso 1 1 calc R . .
C5 C 0.6415(4) 0.5406(4) 0.7388(3) 0.0487(13) Uani 1 1 d . . .
H5 H 0.7033 0.5674 0.7374 0.058 Uiso 1 1 calc R . .
C6 C 0.5525(4) 0.5666(4) 0.6870(3) 0.0434(11) Uani 1 1 d . . .
H6 H 0.5526 0.6120 0.6504 0.052 Uiso 1 1 calc R . .
C7 C 0.4618(4) 0.5271(3) 0.6877(3) 0.0345(9) Uani 1 1 d . . .
H7 H 0.4003 0.5456 0.6517 0.041 Uiso 1 1 calc R . .
C8 C 0.3837(5) 0.2916(4) 0.7180(4) 0.0507(14) Uani 1 1 d . . .
H8A H 0.3247 0.2532 0.7070 0.076 Uiso 1 1 calc R . .
H8B H 0.4365 0.2691 0.7632 0.076 Uiso 1 1 calc R . .
H8C H 0.4097 0.2943 0.6713 0.076 Uiso 1 1 calc R . .
C9 C 0.2551(4) 0.4300(5) 0.6494(3) 0.0508(14) Uani 1 1 d . . .
H9A H 0.2359 0.4910 0.6519 0.076 Uiso 1 1 calc R . .
H9B H 0.1949 0.3932 0.6416 0.076 Uiso 1 1 calc R . .
H9C H 0.2846 0.4218 0.6050 0.076 Uiso 1 1 calc R . .
C10 C 0.2810(4) 0.2188(3) 0.9667(2) 0.0317(8) Uani 1 1 d . . .
C11 C 0.3814(4) 0.1950(3) 1.0025(3) 0.0373(9) Uani 1 1 d . . .
H11 H 0.4300 0.2387 1.0239 0.045 Uiso 1 1 calc R . .
C12 C 0.4113(5) 0.1088(4) 1.0074(4) 0.0468(12) Uani 1 1 d . . .
H12 H 0.4796 0.0938 1.0326 0.056 Uiso 1 1 calc R . .
C13 C 0.3413(5) 0.0444(3) 0.9755(3) 0.0480(13) Uani 1 1 d . . .
H13 H 0.3618 -0.0147 0.9785 0.058 Uiso 1 1 calc R . .
C14 C 0.2418(5) 0.0664(3) 0.9394(3) 0.0488(13) Uani 1 1 d . . .
H14 H 0.1941 0.0222 0.9174 0.059 Uiso 1 1 calc R . .
C15 C 0.2110(4) 0.1532(3) 0.9351(3) 0.0388(10) Uani 1 1 d . . .
H15 H 0.1422 0.1678 0.9107 0.047 Uiso 1 1 calc R . .
C16 C 0.3003(4) 0.3756(3) 1.0562(3) 0.0393(10) Uani 1 1 d . . .
H16A H 0.2709 0.3457 1.0939 0.059 Uiso 1 1 calc R . .
H16B H 0.2861 0.4380 1.0568 0.059 Uiso 1 1 calc R . .
H16C H 0.3737 0.3663 1.0714 0.059 Uiso 1 1 calc R . .
C17 C 0.1104(4) 0.3306(4) 0.9508(3) 0.0435(11) Uani 1 1 d . . .
H17A H 0.0732 0.3036 0.9006 0.065 Uiso 1 1 calc R . .
H17B H 0.0859 0.3901 0.9530 0.065 Uiso 1 1 calc R . .
H17C H 0.0995 0.2969 0.9951 0.065 Uiso 1 1 calc R . .
C1 C 0.2218(4) 0.7696(3) 0.7631(3) 0.0371(9) Uani 1 1 d . . .
H1 H 0.2418 0.8054 0.7139 0.044 Uiso 1 1 calc R . .
B2 B 0.3193(4) 0.7410(3) 0.8425(3) 0.0337(9) Uani 1 1 d . . .
H2 H 0.4015 0.7547 0.8497 0.040 Uiso 1 1 calc R . .
B3 B 0.2519(4) 0.6626(3) 0.7725(3) 0.0323(9) Uani 1 1 d . . .
H3A H 0.2895 0.6253 0.7337 0.039 Uiso 1 1 calc R . .
B4 B 0.1249(4) 0.6976(4) 0.7369(3) 0.0360(10) Uani 1 1 d . . .
H4A H 0.0791 0.6831 0.6749 0.043 Uiso 1 1 calc R . .
B5 B 0.1127(4) 0.7988(4) 0.7839(3) 0.0398(11) Uani 1 1 d . . .
H5A H 0.0593 0.8505 0.7524 0.048 Uiso 1 1 calc R . .
B6 B 0.2325(4) 0.8256(4) 0.8491(3) 0.0379(10) Uani 1 1 d . . .
H6A H 0.2578 0.8948 0.8604 0.046 Uiso 1 1 calc R . .
B7 B 0.2769(3) 0.6440(3) 0.8759(3) 0.0277(8) Uani 1 1 d . . .
B8 B 0.1579(3) 0.6164(3) 0.8117(3) 0.0293(8) Uani 1 1 d . . .
B9 B 0.0703(4) 0.6999(4) 0.8180(3) 0.0339(9) Uani 1 1 d . . .
B10 B 0.1361(4) 0.7798(3) 0.8875(3) 0.0331(9) Uani 1 1 d . . .
B11 B 0.2652(3) 0.7442(3) 0.9240(3) 0.0293(8) Uani 1 1 d . . .
B12 B 0.1642(3) 0.6662(3) 0.9056(3) 0.0288(8) 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
P2 Ir P1 158.46(4) . . ?
P2 Ir I8 96.66(3) . . ?
P1 Ir I8 95.35(3) . . ?
P2 Ir I7 98.01(3) . . ?
P1 Ir I7 99.43(3) . . ?
I8 Ir I7 91.715(9) . . ?
P2 Ir H1A 84(2) . . ?
P1 Ir H1A 85(2) . . ?
I8 Ir H1A 176(3) . . ?
I7 Ir H1A 84(3) . . ?
P2 Ir H1B 87(4) . . ?
P1 Ir H1B 75(3) . . ?
I8 Ir H1B 91(4) . . ?
I7 Ir H1B 174(3) . . ?
H1A Ir H1B 93(4) . . ?
B8 I8 Ir 102.37(12) . . ?
B7 I7 Ir 102.94(12) . . ?
C9 P1 C2 105.4(2) . . ?
C9 P1 C8 101.7(3) . . ?
C2 P1 C8 100.2(2) . . ?
C9 P1 Ir 117.22(18) . . ?
C2 P1 Ir 120.44(13) . . ?
C8 P1 Ir 108.98(18) . . ?
C16 P2 C10 103.5(2) . . ?
C16 P2 C17 102.5(3) . . ?
C10 P2 C17 103.5(2) . . ?
C16 P2 Ir 118.62(18) . . ?
C10 P2 Ir 109.72(13) . . ?
C17 P2 Ir 117.18(18) . . ?
C3 C2 C7 118.6(4) . . ?
C3 C2 P1 118.8(3) . . ?
C7 C2 P1 122.6(3) . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.5(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 120.1(5) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 118.4(4) . . ?
C11 C10 P2 120.2(4) . . ?
C15 C10 P2 121.3(4) . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.9(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 120.2(5) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
P2 C16 H16A 109.5 . . ?
P2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P2 C17 H17A 109.5 . . ?
P2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
B3 C1 B4 62.9(3) . . ?
B3 C1 B5 116.2(4) . . ?
B4 C1 B5 63.7(3) . . ?
B3 C1 B2 63.5(3) . . ?
B4 C1 B2 115.8(4) . . ?
B5 C1 B2 115.7(4) . . ?
B3 C1 B6 116.4(4) . . ?
B4 C1 B6 116.0(4) . . ?
B5 C1 B6 62.8(3) . . ?
B2 C1 B6 63.3(3) . . ?
B3 C1 H1 116.7 . . ?
B4 C1 H1 117.0 . . ?
B5 C1 H1 116.9 . . ?
B2 C1 H1 117.0 . . ?
B6 C1 H1 116.9 . . ?
C1 B2 B7 103.5(4) . . ?
C1 B2 B11 104.0(3) . . ?
B7 B2 B11 60.5(3) . . ?
C1 B2 B3 58.0(3) . . ?
B7 B2 B3 60.1(3) . . ?
B11 B2 B3 108.6(3) . . ?
C1 B2 B6 58.5(3) . . ?
B7 B2 B6 107.9(3) . . ?
B11 B2 B6 59.8(3) . . ?
B3 B2 B6 107.9(4) . . ?
C1 B2 H2 125.8 . . ?
B7 B2 H2 122.5 . . ?
B11 B2 H2 122.2 . . ?
B3 B2 H2 121.4 . . ?
B6 B2 H2 121.5 . . ?
C1 B3 B4 58.6(3) . . ?
C1 B3 B8 104.1(4) . . ?
B4 B3 B8 60.3(3) . . ?
C1 B3 B7 103.3(3) . . ?
B4 B3 B7 107.7(3) . . ?
B8 B3 B7 59.7(3) . . ?
C1 B3 B2 58.5(3) . . ?
B4 B3 B2 108.2(4) . . ?
B8 B3 B2 107.4(3) . . ?
B7 B3 B2 59.2(3) . . ?
C1 B3 H3A 125.4 . . ?
B4 B3 H3A 121.1 . . ?
B8 B3 H3A 122.5 . . ?
B7 B3 H3A 123.2 . . ?
B2 B3 H3A 121.7 . . ?
C1 B4 B3 58.5(3) . . ?
C1 B4 B8 103.7(3) . . ?
B3 B4 B8 59.9(3) . . ?
C1 B4 B9 104.0(4) . . ?
B3 B4 B9 108.4(3) . . ?
B8 B4 B9 60.2(3) . . ?
C1 B4 B5 58.2(3) . . ?
B3 B4 B5 108.1(4) . . ?
B8 B4 B5 108.0(4) . . ?
B9 B4 B5 60.1(3) . . ?
C1 B4 H4A 125.6 . . ?
B3 B4 H4A 121.2 . . ?
B8 B4 H4A 122.6 . . ?
B9 B4 H4A 122.2 . . ?
B5 B4 H4A 121.4 . . ?
C1 B5 B6 58.9(3) . . ?
C1 B5 B10 104.7(4) . . ?
B6 B5 B10 60.3(3) . . ?
C1 B5 B9 103.6(4) . . ?
B6 B5 B9 108.1(4) . . ?
B10 B5 B9 60.3(3) . . ?
C1 B5 B4 58.1(3) . . ?
B6 B5 B4 108.1(4) . . ?
B10 B5 B4 108.3(4) . . ?
B9 B5 B4 59.7(3) . . ?
C1 B5 H5A 125.4 . . ?
B6 B5 H5A 121.1 . . ?
B10 B5 H5A 122.0 . . ?
B9 B5 H5A 122.8 . . ?
B4 B5 H5A 121.6 . . ?
C1 B6 B5 58.3(3) . . ?
C1 B6 B11 103.8(4) . . ?
B5 B6 B11 108.2(4) . . ?
C1 B6 B10 103.9(4) . . ?
B5 B6 B10 60.0(3) . . ?
B11 B6 B10 60.5(3) . . ?
C1 B6 B2 58.2(3) . . ?
B5 B6 B2 107.7(4) . . ?
B11 B6 B2 59.9(3) . . ?
B10 B6 B2 108.2(4) . . ?
C1 B6 H6A 125.7 . . ?
B5 B6 H6A 121.5 . . ?
B11 B6 H6A 122.3 . . ?
B10 B6 H6A 122.2 . . ?
B2 B6 H6A 121.6 . . ?
B2 B7 B8 109.0(3) . . ?
B2 B7 B3 60.7(3) . . ?
B8 B7 B3 60.0(3) . . ?
B2 B7 B11 60.4(3) . . ?
B8 B7 B11 108.8(3) . . ?
B3 B7 B11 109.0(3) . . ?
B2 B7 B12 109.1(3) . . ?
B8 B7 B12 60.7(3) . . ?
B3 B7 B12 109.0(3) . . ?
B11 B7 B12 60.2(3) . . ?
B2 B7 I7 120.8(3) . . ?
B8 B7 I7 119.7(3) . . ?
B3 B7 I7 118.4(3) . . ?
B11 B7 I7 123.9(3) . . ?
B12 B7 I7 122.8(3) . . ?
B7 B8 B3 60.3(3) . . ?
B7 B8 B4 107.8(4) . . ?
B3 B8 B4 59.8(3) . . ?
B7 B8 B9 108.0(3) . . ?
B3 B8 B9 108.1(4) . . ?
B4 B8 B9 60.0(3) . . ?
B7 B8 B12 60.6(3) . . ?
B3 B8 B12 109.2(3) . . ?
B4 B8 B12 108.4(4) . . ?
B9 B8 B12 60.0(3) . . ?
B7 B8 I8 121.2(3) . . ?
B3 B8 I8 120.9(3) . . ?
B4 B8 I8 122.1(3) . . ?
B9 B8 I8 122.4(3) . . ?
B12 B8 I8 121.2(3) . . ?
B4 B9 B8 59.8(3) . . ?
B4 B9 B5 60.2(3) . . ?
B8 B9 B5 107.8(4) . . ?
B4 B9 B12 108.6(3) . . ?
B8 B9 B12 60.4(3) . . ?
B5 B9 B12 108.1(4) . . ?
B4 B9 B10 108.3(4) . . ?
B8 B9 B10 108.3(3) . . ?
B5 B9 B10 59.7(3) . . ?
B12 B9 B10 60.3(3) . . ?
B4 B9 I9 120.4(3) . . ?
B8 B9 I9 121.6(3) . . ?
B5 B9 I9 121.4(3) . . ?
B12 B9 I9 122.3(3) . . ?
B10 B9 I9 122.4(3) . . ?
B5 B10 B6 59.7(3) . . ?
B5 B10 B9 60.1(3) . . ?
B6 B10 B9 107.5(4) . . ?
B5 B10 B11 107.3(3) . . ?
B6 B10 B11 59.6(3) . . ?
B9 B10 B11 107.2(3) . . ?
B5 B10 B12 108.0(4) . . ?
B6 B10 B12 107.8(3) . . ?
B9 B10 B12 59.8(3) . . ?
B11 B10 B12 59.9(3) . . ?
B5 B10 I10 120.8(3) . . ?
B6 B10 I10 121.1(3) . . ?
B9 B10 I10 122.3(3) . . ?
B11 B10 I10 122.8(3) . . ?
B12 B10 I10 122.9(3) . . ?
B6 B11 B2 60.3(3) . . ?
B6 B11 B7 107.3(3) . . ?
B2 B11 B7 59.1(3) . . ?
B6 B11 B12 108.2(3) . . ?
B2 B11 B12 108.0(3) . . ?
B7 B11 B12 60.2(3) . . ?
B6 B11 B10 59.9(3) . . ?
B2 B11 B10 108.1(3) . . ?
B7 B11 B10 107.7(3) . . ?
B12 B11 B10 60.1(3) . . ?
B6 B11 I11 122.1(3) . . ?
B2 B11 I11 121.8(3) . . ?
B7 B11 I11 122.0(3) . . ?
B12 B11 I11 121.2(3) . . ?
B10 B11 I11 121.9(3) . . ?
B9 B12 B11 107.3(3) . . ?
B9 B12 B7 106.2(3) . . ?
B11 B12 B7 59.6(3) . . ?
B9 B12 B8 59.6(3) . . ?
B11 B12 B8 106.8(3) . . ?
B7 B12 B8 58.7(3) . . ?
B9 B12 B10 59.9(3) . . ?
B11 B12 B10 60.0(3) . . ?
B7 B12 B10 107.0(3) . . ?
B8 B12 B10 107.3(3) . . ?
B9 B12 I12 122.5(3) . . ?
B11 B12 I12 122.2(3) . . ?
B7 B12 I12 122.5(3) . . ?
B8 B12 I12 122.1(3) . . ?
B10 B12 I12 122.4(3) . . ?
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
Ir P2 2.2960(10) . ?
Ir P1 2.2989(11) . ?
Ir I8 2.7654(3) . ?
Ir I7 2.7681(3) . ?
Ir H1A 1.59(7) . ?
Ir H1B 1.63(11) . ?
I8 B8 2.171(5) . ?
I12 B12 2.149(5) . ?
I7 B7 2.179(5) . ?
I11 B11 2.167(5) . ?
I10 B10 2.159(5) . ?
I9 B9 2.169(5) . ?
P1 C9 1.810(5) . ?
P1 C2 1.814(4) . ?
P1 C8 1.822(6) . ?
P2 C16 1.816(5) . ?
P2 C10 1.817(5) . ?
P2 C17 1.824(5) . ?
C2 C3 1.392(6) . ?
C2 C7 1.399(6) . ?
C3 C4 1.379(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.367(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
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 C11 1.398(7) . ?
C10 C15 1.399(7) . ?
C11 C12 1.383(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C1 B3 1.694(7) . ?
C1 B4 1.696(8) . ?
C1 B5 1.699(7) . ?
C1 B2 1.704(7) . ?
C1 B6 1.710(8) . ?
C1 H1 1.1200 . ?
B2 B7 1.760(7) . ?
B2 B11 1.784(7) . ?
B2 B3 1.788(8) . ?
B2 B6 1.792(8) . ?
B2 H2 1.1200 . ?
B3 B4 1.768(7) . ?
B3 B8 1.770(7) . ?
B3 B7 1.776(7) . ?
B3 H3A 1.1200 . ?
B4 B8 1.778(7) . ?
B4 B9 1.780(8) . ?
B4 B5 1.791(9) . ?
B4 H4A 1.1200 . ?
B5 B6 1.777(8) . ?
B5 B10 1.781(7) . ?
B5 B9 1.789(8) . ?
B5 H5A 1.1200 . ?
B6 B11 1.782(7) . ?
B6 B10 1.787(8) . ?
B6 H6A 1.1200 . ?
B7 B8 1.764(6) . ?
B7 B11 1.785(7) . ?
B7 B12 1.797(6) . ?
B8 B9 1.785(7) . ?
B8 B12 1.799(7) . ?
B9 B12 1.791(7) . ?
B9 B10 1.792(8) . ?
B10 B11 1.798(7) . ?
B10 B12 1.801(7) . ?
B11 B12 1.797(7) . ?
