#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:28:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179846 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/42/7014232.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_7014232
loop_
_publ_author_name
'Shea, Suzanne L.'
'Jelínek, Tomás'
'Perera, Sarath D.'
'Stíbr, Bohumil'
'Thornton-Pett, Mark'
'Kennedy, John D.'
_publ_section_title
;
 Macropolyhedral boron-containing cluster chemistry. Ligand-induced
 two-electron variations of intercluster bonding intimacy. Structures
 of nineteen-vertex [(eta5-C5Me5)HIrB18H19(PMe2Ph)] and the related
 carbene complex [(eta5-C5Me5)HIrB18H19[C(NHMe)2]].
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1521
_journal_page_last               1523
_journal_paper_doi               10.1039/b404322g
_journal_year                    2004
_chemical_formula_sum            'C13 H43 B18 Ir N2'
_chemical_formula_weight         614.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.5570(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6547(2)
_cell_length_b                   11.4546(2)
_cell_length_c                   21.2777(4)
_cell_measurement_reflns_used    28585
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      2.02
_cell_volume                     2985.29(9)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'KCCD (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.743
_diffrn_measured_fraction_theta_max 0.743
_diffrn_measurement_device_type
;
Nonius KappaCCD area-detector diffractometer
;
_diffrn_measurement_method       'phi-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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27971
_diffrn_reflns_theta_full        31.07
_diffrn_reflns_theta_max         31.07
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.480
_exptl_absorpt_correction_T_max  0.4390
_exptl_absorpt_correction_T_min  0.2041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data
measurements via the program SORTAV.  See
R.H. Blessing, Acta Cryst (1995), A51, 33-38.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.694
_refine_diff_density_min         -2.039
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.0091(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         7112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0390
_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)+(0.0813P)²+0.0918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                6132
_reflns_number_total             7112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b404322g.txt
_cod_data_source_block           ss3
_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      P21/n
_cod_database_code               7014232
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir9 Ir 0.929018(10) 0.658238(11) 0.218963(6) 0.03537(9) Uani 1 1 d . . .
H9 H 0.8628 0.6939 0.1466 0.042 Uiso 1 1 d . . .
C1 C 0.8006(3) 0.6008(3) 0.2685(2) 0.0450(8) Uani 1 1 d . . .
C2 C 0.8935(3) 0.5277(3) 0.29026(19) 0.0437(8) Uani 1 1 d . . .
C3 C 0.9126(3) 0.4664(3) 0.2360(2) 0.0415(7) Uani 1 1 d . . .
C4 C 0.8300(3) 0.5023(3) 0.18106(19) 0.0424(8) Uani 1 1 d . . .
C5 C 0.7614(3) 0.5873(4) 0.2023(2) 0.0473(9) Uani 1 1 d . . .
C6 C 0.7480(5) 0.6766(4) 0.3089(3) 0.0650(14) Uani 1 1 d . . .
H6A H 0.7252 0.7502 0.2860 0.097 Uiso 1 1 calc R . .
H6B H 0.8001 0.6928 0.3505 0.097 Uiso 1 1 calc R . .
H6C H 0.6840 0.6366 0.3167 0.097 Uiso 1 1 calc R . .
C7 C 0.9570(4) 0.5111(4) 0.3588(2) 0.0562(10) Uani 1 1 d . . .
H7A H 0.9242 0.4481 0.3787 0.084 Uiso 1 1 calc R . .
H7B H 0.9560 0.5836 0.3831 0.084 Uiso 1 1 calc R . .
H7C H 1.0326 0.4908 0.3597 0.084 Uiso 1 1 calc R . .
C8 C 0.9999(3) 0.3785(4) 0.2377(2) 0.0481(9) Uani 1 1 d . . .
H8A H 1.0704 0.4107 0.2613 0.072 Uiso 1 1 calc R . .
H8B H 1.0024 0.3592 0.1932 0.072 Uiso 1 1 calc R . .
H8C H 0.9842 0.3078 0.2597 0.072 Uiso 1 1 calc R . .
C9 C 0.8109(4) 0.4529(4) 0.1149(2) 0.0579(11) Uani 1 1 d . . .
H9A H 0.8697 0.3980 0.1133 0.087 Uiso 1 1 calc R . .
H9B H 0.8098 0.5160 0.0836 0.087 Uiso 1 1 calc R . .
H9C H 0.7407 0.4118 0.1038 0.087 Uiso 1 1 calc R . .
C10 C 0.6587(4) 0.6411(5) 0.1625(3) 0.0658(14) Uani 1 1 d . . .
H10A H 0.5957 0.5960 0.1678 0.099 Uiso 1 1 calc R . .
H10B H 0.6601 0.6409 0.1166 0.099 Uiso 1 1 calc R . .
H10C H 0.6530 0.7216 0.1768 0.099 Uiso 1 1 calc R . .
C111 C 1.0016(3) 1.0427(3) 0.12806(16) 0.0363(7) Uani 1 1 d . . .
N111 N 0.9116(2) 1.0610(3) 0.08137(14) 0.0406(6) Uani 1 1 d . . .
H111 H 0.9064 1.1288 0.0614 0.049 Uiso 1 1 calc R . .
C112 C 0.8205(3) 0.9808(4) 0.0597(2) 0.0516(9) Uani 1 1 d . . .
H11A H 0.8462 0.9095 0.0428 0.077 Uiso 1 1 calc R . .
H11B H 0.7641 1.0178 0.0254 0.077 Uiso 1 1 calc R . .
H11C H 0.7899 0.9611 0.0964 0.077 Uiso 1 1 calc R . .
N112 N 1.0793(3) 1.1212(3) 0.13725(16) 0.0466(8) Uani 1 1 d . . .
H112 H 1.1363 1.1108 0.1703 0.056 Uiso 1 1 calc R . .
C113 C 1.0788(4) 1.2234(4) 0.0974(2) 0.0563(11) Uani 1 1 d . . .
H11D H 1.0639 1.2000 0.0517 0.085 Uiso 1 1 calc R . .
H11E H 1.1501 1.2619 0.1102 0.085 Uiso 1 1 calc R . .
H11F H 1.0220 1.2775 0.1032 0.085 Uiso 1 1 calc R . .
B1 B 1.1452(4) 0.8304(3) 0.2889(2) 0.0389(9) Uani 1 1 d . . .
H1 H 1.2044 0.8489 0.3366 0.047 Uiso 1 1 calc R . .
B2 B 1.1529(3) 0.9061(3) 0.22005(18) 0.0357(7) Uani 1 1 d . . .
H2 H 1.2169 0.9741 0.2213 0.043 Uiso 1 1 calc R . .
B3 B 1.1877(3) 0.7557(3) 0.22877(18) 0.0347(7) Uani 1 1 d . . .
H3 H 1.2735 0.7235 0.2361 0.042 Uiso 1 1 calc R . .
B4 B 1.0991(3) 0.6862(4) 0.2685(2) 0.0366(7) Uani 1 1 d . . .
H4 H 1.1298 0.6118 0.3024 0.044 Uiso 1 1 calc R . .
B5 B 1.0058(4) 0.7963(4) 0.2852(2) 0.0412(8) Uani 1 1 d . . .
H5 H 0.9748 0.7948 0.3300 0.049 Uiso 1 1 calc R . .
B6 B 1.0417(3) 0.9334(4) 0.2546(2) 0.0408(8) Uani 1 1 d . . .
H6 H 1.0316 1.0186 0.2782 0.049 Uiso 1 1 calc R . .
B7 B 1.1165(3) 0.8148(3) 0.15156(18) 0.0326(7) Uani 1 1 d . . .
B8 B 1.0759(3) 0.6703(3) 0.18153(19) 0.0318(7) Uani 1 1 d . . .
H67' H 1.1503 0.5805 0.1680 0.038 Uiso 1 1 d . . .
B10 B 0.9217(3) 0.8529(4) 0.2124(2) 0.0364(10) Uani 1 1 d . . .
H10 H 0.8379 0.9035 0.2081 0.044 Uiso 1 1 d . . .
H101 H 0.9514 0.8598 0.1554 0.044 Uiso 1 1 d . . .
B11 B 1.0216(3) 0.9282(3) 0.17108(19) 0.0352(7) Uani 1 1 d . . .
B1' B 1.1150(3) 0.8066(4) 0.06983(19) 0.0364(7) Uani 1 1 d . . .
H1' H 1.0753 0.8824 0.0397 0.044 Uiso 1 1 calc R . .
B2' B 1.0292(3) 0.7095(3) 0.09838(17) 0.0348(7) Uani 1 1 d . . .
H2' H 0.9384 0.7177 0.0806 0.042 Uiso 1 1 calc R . .
B3' B 1.1036(4) 0.6551(3) 0.0484(2) 0.0383(9) Uani 1 1 d . . .
H3' H 1.0567 0.6200 0.0004 0.046 Uiso 1 1 calc R . .
B4' B 1.2262(4) 0.7313(4) 0.0487(2) 0.0433(9) Uani 1 1 d . . .
H4' H 1.2512 0.7483 0.0026 0.052 Uiso 1 1 calc R . .
B7' B 1.0962(3) 0.5729(4) 0.1150(2) 0.0383(8) Uani 1 1 d . . .
H7' H 1.0572 0.4960 0.1081 0.046 Uiso 1 1 d . . .
B8' B 1.2280(4) 0.5886(4) 0.0853(2) 0.0456(9) Uani 1 1 d . . .
H89' H 1.2613 0.5188 0.0669 0.055 Uiso 1 1 d . . .
H8' H 1.2850 0.6065 0.1387 0.055 Uiso 1 1 d . . .
B9' B 1.3258(3) 0.7019(5) 0.1156(2) 0.0462(9) Uani 1 1 d . . .
H9' H 1.4001 0.6935 0.1140 0.055 Uiso 1 1 d . . .
H91' H 1.3004 0.7644 0.1500 0.055 Uiso 1 1 d . . .
B10' B 1.2466(4) 0.8320(4) 0.1120(2) 0.0424(9) Uani 1 1 d . . .
H10' H 1.2736 0.9318 0.1110 0.051 Uiso 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'
Ir Ir -1.4442 7.9887 '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'
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
B4 Ir9 B5 49.59(16) . . ?
B4 Ir9 B8 48.85(16) . . ?
B5 Ir9 B8 84.76(15) . . ?
B4 Ir9 C4 134.22(15) . . ?
B5 Ir9 C4 160.25(15) . . ?
B8 Ir9 C4 111.74(14) . . ?
B4 Ir9 C5 157.69(15) . . ?
B5 Ir9 C5 128.58(17) . . ?
B8 Ir9 C5 145.70(16) . . ?
C4 Ir9 C5 38.22(15) . . ?
B4 Ir9 B10 84.45(15) . . ?
B5 Ir9 B10 47.17(16) . . ?
B8 Ir9 B10 86.58(13) . . ?
C4 Ir9 B10 140.50(15) . . ?
C5 Ir9 B10 109.48(15) . . ?
B4 Ir9 C3 100.76(14) . . ?
B5 Ir9 C3 130.61(15) . . ?
B8 Ir9 C3 103.89(14) . . ?
C4 Ir9 C3 37.09(13) . . ?
C5 Ir9 C3 62.81(14) . . ?
B10 Ir9 C3 169.32(15) . . ?
B4 Ir9 C1 124.16(15) . . ?
B5 Ir9 C1 99.58(16) . . ?
B8 Ir9 C1 164.52(13) . . ?
C4 Ir9 C1 61.65(15) . . ?
C5 Ir9 C1 36.04(15) . . ?
B10 Ir9 C1 107.33(14) . . ?
C3 Ir9 C1 62.02(15) . . ?
B4 Ir9 C2 96.45(15) . . ?
B5 Ir9 C2 100.28(15) . . ?
B8 Ir9 C2 127.87(13) . . ?
C4 Ir9 C2 61.30(14) . . ?
C5 Ir9 C2 61.28(14) . . ?
B10 Ir9 C2 133.77(15) . . ?
C3 Ir9 C2 36.89(15) . . ?
C1 Ir9 C2 36.85(13) . . ?
B4 Ir9 H9 129.91(11) . . ?
B5 Ir9 H9 118.35(11) . . ?
B8 Ir9 H9 85.52(10) . . ?
C4 Ir9 H9 75.26(10) . . ?
C5 Ir9 H9 72.11(11) . . ?
B10 Ir9 H9 71.57(11) . . ?
C3 Ir9 H9 110.83(10) . . ?
C1 Ir9 H9 105.04(11) . . ?
C2 Ir9 H9 131.92(10) . . ?
C5 C1 C2 108.7(3) . . ?
C5 C1 C6 123.7(4) . . ?
C2 C1 C6 127.5(4) . . ?
C5 C1 Ir9 70.8(2) . . ?
C2 C1 Ir9 71.9(2) . . ?
C6 C1 Ir9 125.5(3) . . ?
C1 C2 C3 108.8(3) . . ?
C1 C2 C7 126.2(4) . . ?
C3 C2 C7 124.9(4) . . ?
C1 C2 Ir9 71.3(2) . . ?
C3 C2 Ir9 71.2(2) . . ?
C7 C2 Ir9 126.4(3) . . ?
C4 C3 C2 106.5(3) . . ?
C4 C3 C8 127.2(4) . . ?
C2 C3 C8 126.2(4) . . ?
C4 C3 Ir9 70.3(2) . . ?
C2 C3 Ir9 71.9(2) . . ?
C8 C3 Ir9 124.6(3) . . ?
C3 C4 C5 108.3(4) . . ?
C3 C4 C9 125.6(4) . . ?
C5 C4 C9 125.9(4) . . ?
C3 C4 Ir9 72.6(2) . . ?
C5 C4 Ir9 71.0(2) . . ?
C9 C4 Ir9 126.7(3) . . ?
C1 C5 C4 107.7(3) . . ?
C1 C5 C10 124.8(4) . . ?
C4 C5 C10 127.1(4) . . ?
C1 C5 Ir9 73.2(2) . . ?
C4 C5 Ir9 70.8(2) . . ?
C10 C5 Ir9 126.9(3) . . ?
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 . . ?
N112 C111 N111 118.3(3) . . ?
N112 C111 B11 118.5(3) . . ?
N111 C111 B11 123.2(3) . . ?
C111 N111 C112 126.9(3) . . ?
C111 N111 H111 116.6 . . ?
C112 N111 H111 116.6 . . ?
N111 C112 H11A 109.5 . . ?
N111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
N111 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 N112 C113 125.1(3) . . ?
C111 N112 H112 117.4 . . ?
C113 N112 H112 117.4 . . ?
N112 C113 H11D 109.5 . . ?
N112 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
N112 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
B2 B1 B3 61.8(2) . . ?
B2 B1 B4 110.2(3) . . ?
B3 B1 B4 60.1(2) . . ?
B2 B1 B6 60.7(2) . . ?
B3 B1 B6 111.0(3) . . ?
B4 B1 B6 110.8(3) . . ?
B2 B1 B5 109.7(3) . . ?
B3 B1 B5 110.2(3) . . ?
B4 B1 B5 61.6(2) . . ?
B6 B1 B5 60.6(3) . . ?
B2 B1 H1 120.5 . . ?
B3 B1 H1 120.1 . . ?
B4 B1 H1 120.3 . . ?
B6 B1 H1 120.1 . . ?
B5 B1 H1 120.6 . . ?
B1 B2 B11 109.4(3) . . ?
B1 B2 B7 110.2(3) . . ?
B11 B2 B7 65.1(2) . . ?
B1 B2 B6 61.1(2) . . ?
B11 B2 B6 59.0(2) . . ?
B7 B2 B6 112.3(3) . . ?
B1 B2 B3 59.3(2) . . ?
B11 B2 B3 112.2(3) . . ?
B7 B2 B3 61.1(2) . . ?
B6 B2 B3 109.3(3) . . ?
B1 B2 H2 121.6 . . ?
B11 B2 H2 119.2 . . ?
B7 B2 H2 118.0 . . ?
B6 B2 H2 120.9 . . ?
B3 B2 H2 120.8 . . ?
B1 B3 B4 60.9(2) . . ?
B1 B3 B2 58.9(2) . . ?
B4 B3 B2 108.5(3) . . ?
B1 B3 B7 108.2(3) . . ?
B4 B3 B7 112.1(3) . . ?
B2 B3 B7 59.0(2) . . ?
B1 B3 B8 109.5(3) . . ?
B4 B3 B8 61.0(2) . . ?
B2 B3 B8 109.1(3) . . ?
B7 B3 B8 63.3(2) . . ?
B1 B3 H3 122.0 . . ?
B4 B3 H3 119.8 . . ?
B2 B3 H3 122.7 . . ?
B7 B3 H3 119.9 . . ?
B8 B3 H3 119.8 . . ?
B3 B4 B1 58.9(2) . . ?
B3 B4 B8 60.8(2) . . ?
B1 B4 B8 107.7(3) . . ?
B3 B4 B5 107.7(3) . . ?
B1 B4 B5 59.7(3) . . ?
B8 B4 B5 108.8(3) . . ?
B3 B4 Ir9 120.6(2) . . ?
B1 B4 Ir9 118.9(3) . . ?
B8 B4 Ir9 66.53(18) . . ?
B5 B4 Ir9 65.44(19) . . ?
B3 B4 H4 119.7 . . ?
B1 B4 H4 120.8 . . ?
B8 B4 H4 121.5 . . ?
B5 B4 H4 122.5 . . ?
Ir9 B4 H4 110.0 . . ?
B10 B5 B1 109.2(3) . . ?
B10 B5 B6 61.0(2) . . ?
B1 B5 B6 59.4(2) . . ?
B10 B5 B4 111.1(3) . . ?
B1 B5 B4 58.6(2) . . ?
B6 B5 B4 107.4(3) . . ?
B10 B5 Ir9 68.1(2) . . ?
B1 B5 Ir9 117.5(3) . . ?
B6 B5 Ir9 120.7(2) . . ?
B4 B5 Ir9 64.97(19) . . ?
B10 B5 H5 119.3 . . ?
B1 B5 H5 121.3 . . ?
B6 B5 H5 119.8 . . ?
B4 B5 H5 122.6 . . ?
Ir9 B5 H5 110.2 . . ?
B11 B6 B2 59.7(2) . . ?
B11 B6 B1 107.6(3) . . ?
B2 B6 B1 58.2(2) . . ?
B11 B6 B5 110.8(3) . . ?
B2 B6 B5 107.1(3) . . ?
B1 B6 B5 60.0(3) . . ?
B11 B6 B10 65.5(2) . . ?
B2 B6 B10 111.1(3) . . ?
B1 B6 B10 107.8(3) . . ?
B5 B6 B10 58.6(2) . . ?
B11 B6 H6 119.2 . . ?
B2 B6 H6 122.2 . . ?
B1 B6 H6 123.3 . . ?
B5 B6 H6 122.0 . . ?
B10 B6 H6 119.4 . . ?
B1' B7 B2 142.8(3) . . ?
B1' B7 B3 140.5(3) . . ?
B2 B7 B3 60.0(2) . . ?
B1' B7 B2' 59.4(2) . . ?
B2 B7 B2' 154.0(3) . . ?
B3 B7 B2' 113.9(3) . . ?
B1' B7 B11 114.2(3) . . ?
B2 B7 B11 57.0(2) . . ?
B3 B7 B11 105.0(3) . . ?
B2' B7 B11 105.8(3) . . ?
B1' B7 B8 110.8(3) . . ?
B2 B7 B8 106.1(3) . . ?
B3 B7 B8 58.5(2) . . ?
B2' B7 B8 57.1(2) . . ?
B11 B7 B8 106.7(2) . . ?
B1' B7 B10' 53.0(2) . . ?
B2 B7 B10' 102.4(3) . . ?
B3 B7 B10' 98.2(2) . . ?
B2' B7 B10' 103.5(2) . . ?
B11 B7 B10' 130.5(3) . . ?
B8 B7 B10' 122.7(3) . . ?
B2' B8 B3 115.8(3) . . ?
B2' B8 B4 157.2(3) . . ?
B3 B8 B4 58.1(2) . . ?
B2' B8 B7' 58.1(2) . . ?
B3 B8 B7' 120.5(3) . . ?
B4 B8 B7' 144.8(3) . . ?
B2' B8 B7 59.5(2) . . ?
B3 B8 B7 58.1(2) . . ?
B4 B8 B7 105.6(3) . . ?
B7' B8 B7 99.5(3) . . ?
B2' B8 Ir9 106.1(2) . . ?
B3 B8 Ir9 116.6(2) . . ?
B4 B8 Ir9 64.62(18) . . ?
B7' B8 Ir9 121.7(2) . . ?
B7 B8 Ir9 120.2(2) . . ?
B2' B8 H67' 92.9(2) . . ?
B3 B8 H67' 92.1(2) . . ?
B4 B8 H67' 108.8(3) . . ?
B7' B8 H67' 38.58(16) . . ?
B7 B8 H67' 107.7(3) . . ?
Ir9 B8 H67' 131.8(2) . . ?
B5 B10 B6 60.5(2) . . ?
B5 B10 B11 104.2(3) . . ?
B6 B10 B11 55.3(2) . . ?
B5 B10 Ir9 64.7(2) . . ?
B6 B10 Ir9 117.5(2) . . ?
B11 B10 Ir9 117.1(2) . . ?
B5 B10 H10 125.1(3) . . ?
B6 B10 H10 114.2(3) . . ?
B11 B10 H10 115.0(3) . . ?
Ir9 B10 H10 120.8(3) . . ?
B5 B10 H101 124.3(3) . . ?
B6 B10 H101 91.6(3) . . ?
B11 B10 H101 37.10(16) . . ?
Ir9 B10 H101 95.6(2) . . ?
H10 B10 H101 110.0(3) . . ?
C111 B11 B6 121.7(3) . . ?
C111 B11 B2 117.1(3) . . ?
B6 B11 B2 61.3(2) . . ?
C111 B11 B7 117.5(3) . . ?
B6 B11 B7 108.2(3) . . ?
B2 B11 B7 57.8(2) . . ?
C111 B11 B10 127.6(3) . . ?
B6 B11 B10 59.2(2) . . ?
B2 B11 B10 107.4(3) . . ?
B7 B11 B10 108.7(3) . . ?
C111 B11 H101 113.0(3) . . ?
B6 B11 H101 102.8(3) . . ?
B2 B11 H101 127.9(3) . . ?
B7 B11 H101 87.4(2) . . ?
B10 B11 H101 44.57(18) . . ?
B10' B1' B7 72.6(3) . . ?
B10' B1' B2' 122.0(3) . . ?
B7 B1' B2' 62.7(2) . . ?
B10' B1' B3' 107.8(3) . . ?
B7 B1' B3' 106.7(3) . . ?
B2' B1' B3' 57.3(2) . . ?
B10' B1' B4' 59.5(2) . . ?
B7 B1' B4' 117.6(3) . . ?
B2' B1' B4' 111.8(3) . . ?
B3' B1' B4' 59.4(2) . . ?
B10' B1' H1' 114.0 . . ?
B7 B1' H1' 114.9 . . ?
B2' B1' H1' 117.3 . . ?
B3' B1' H1' 127.6 . . ?
B4' B1' H1' 119.6 . . ?
B3' B2' B1' 62.1(2) . . ?
B3' B2' B7' 59.3(2) . . ?
B1' B2' B7' 108.7(3) . . ?
B3' B2' B8 115.5(3) . . ?
B1' B2' B8 115.0(3) . . ?
B7' B2' B8 63.6(2) . . ?
B3' B2' B7 106.6(3) . . ?
B1' B2' B7 57.9(2) . . ?
B7' B2' B7 106.0(3) . . ?
B8 B2' B7 63.3(2) . . ?
B3' B2' H2' 120.1 . . ?
B1' B2' H2' 119.9 . . ?
B7' B2' H2' 122.7 . . ?
B8 B2' H2' 114.4 . . ?
B7 B2' H2' 124.3 . . ?
B2' B3' B7' 62.3(2) . . ?
B2' B3' B8' 117.1(3) . . ?
B7' B3' B8' 67.7(3) . . ?
B2' B3' B4' 115.8(3) . . ?
B7' B3' B4' 119.5(3) . . ?
B8' B3' B4' 61.7(3) . . ?
B2' B3' B1' 60.6(2) . . ?
B7' B3' B1' 109.8(3) . . ?
B8' B3' B1' 107.6(3) . . ?
B4' B3' B1' 60.6(2) . . ?
B2' B3' H3' 116.9 . . ?
B7' B3' H3' 115.5 . . ?
B8' B3' H3' 117.7 . . ?
B4' B3' H3' 116.1 . . ?
B1' B3' H3' 124.7 . . ?
B9' B4' B10' 62.9(3) . . ?
B9' B4' B3' 111.8(3) . . ?
B10' B4' B3' 106.7(3) . . ?
B9' B4' B1' 110.6(3) . . ?
B10' B4' B1' 57.5(2) . . ?
B3' B4' B1' 60.0(2) . . ?
B9' B4' B8' 61.9(3) . . ?
B10' B4' B8' 106.4(3) . . ?
B3' B4' B8' 58.3(2) . . ?
B1' B4' B8' 104.5(3) . . ?
B9' B4' H4' 117.3 . . ?
B10' B4' H4' 122.8 . . ?
B3' B4' H4' 121.4 . . ?
B1' B4' H4' 123.1 . . ?
B8' B4' H4' 123.9 . . ?
B3' B7' B2' 58.4(2) . . ?
B3' B7' B8 110.0(3) . . ?
B2' B7' B8 58.3(2) . . ?
B3' B7' B8' 56.8(2) . . ?
B2' B7' B8' 105.2(3) . . ?
B8 B7' B8' 119.1(3) . . ?
B3' B7' H67' 128.0(3) . . ?
B2' B7' H67' 105.2(3) . . ?
B8 B7' H67' 51.8(2) . . ?
B8' B7' H67' 88.0(3) . . ?
B3' B7' H7' 119.1(3) . . ?
B2' B7' H7' 123.6(4) . . ?
B8 B7' H7' 118.5(3) . . ?
B8' B7' H7' 117.9(3) . . ?
H67' B7' H7' 110.7(4) . . ?
B3' B8' B9' 107.9(3) . . ?
B3' B8' B4' 60.0(2) . . ?
B9' B8' B4' 55.6(2) . . ?
B3' B8' B7' 55.5(2) . . ?
B9' B8' B7' 121.5(3) . . ?
B4' B8' B7' 107.8(3) . . ?
B3' B8' H89' 125.3(4) . . ?
B9' B8' H89' 112.8(4) . . ?
B4' B8' H89' 120.1(4) . . ?
B7' B8' H89' 121.5(4) . . ?
B3' B8' H8' 127.6(3) . . ?
B9' B8' H8' 48.8(2) . . ?
B4' B8' H8' 101.1(3) . . ?
B7' B8' H8' 94.0(3) . . ?
H89' B8' H8' 106.7(4) . . ?
B4' B9' B10' 60.2(3) . . ?
B4' B9' B8' 62.6(3) . . ?
B10' B9' B8' 105.0(3) . . ?
B4' B9' H8' 101.3(3) . . ?
B10' B9' H8' 115.3(3) . . ?
B8' B9' H8' 41.9(2) . . ?
B4' B9' H9' 121.8(4) . . ?
B10' B9' H9' 129.0(5) . . ?
B8' B9' H9' 120.7(4) . . ?
H8' B9' H9' 113.6(4) . . ?
B4' B9' H91' 98.4(3) . . ?
B10' B9' H91' 41.3(2) . . ?
B8' B9' H91' 114.1(3) . . ?
H8' B9' H91' 94.5(3) . . ?
H9' B9' H91' 122.1(5) . . ?
B1' B10' B4' 62.9(3) . . ?
B1' B10' B9' 110.0(3) . . ?
B4' B10' B9' 56.9(3) . . ?
B1' B10' B7 54.4(2) . . ?
B4' B10' B7 106.1(3) . . ?
B9' B10' B7 113.9(3) . . ?
B1' B10' H91' 123.9(3) . . ?
B4' B10' H91' 92.4(3) . . ?
B9' B10' H91' 38.4(2) . . ?
B7 B10' H91' 92.3(3) . . ?
B1' B10' H10' 113.5(3) . . ?
B4' B10' H10' 127.3(4) . . ?
B9' B10' H10' 129.7(4) . . ?
B7 B10' H10' 111.4(3) . . ?
H91' B10' H10' 120.9(4) . . ?
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
Ir9 B4 2.170(4) . ?
Ir9 B5 2.178(5) . ?
Ir9 B8 2.203(4) . ?
Ir9 C4 2.214(4) . ?
Ir9 C5 2.216(4) . ?
Ir9 B10 2.234(4) . ?
Ir9 C3 2.245(4) . ?
Ir9 C1 2.246(3) . ?
Ir9 C2 2.254(4) . ?
Ir9 H9 1.60972(13) . ?
C1 C5 1.381(6) . ?
C1 C2 1.423(5) . ?
C1 C6 1.491(6) . ?
C2 C3 1.424(6) . ?
C2 C7 1.490(6) . ?
C3 C4 1.419(5) . ?
C3 C8 1.487(5) . ?
C4 C5 1.450(5) . ?
C4 C9 1.481(6) . ?
C5 C10 1.494(6) . ?
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 . ?
C111 N112 1.311(5) . ?
C111 N111 1.326(4) . ?
C111 B11 1.583(5) . ?
N111 C112 1.455(5) . ?
N111 H111 0.8800 . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
N112 C113 1.445(5) . ?
N112 H112 0.8800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
B1 B2 1.726(6) . ?
B1 B3 1.733(6) . ?
B1 B4 1.769(6) . ?
B1 B6 1.778(6) . ?
B1 B5 1.789(7) . ?
B1 H1 1.1200 . ?
B2 B11 1.743(5) . ?
B2 B7 1.759(5) . ?
B2 B6 1.771(6) . ?
B2 B3 1.777(6) . ?
B2 H2 1.1200 . ?
B3 B4 1.755(6) . ?
B3 B7 1.796(5) . ?
B3 B8 1.804(5) . ?
B3 H3 1.1200 . ?
B4 B8 1.808(6) . ?
B4 B5 1.823(6) . ?
B4 H4 1.1200 . ?
B5 B10 1.766(6) . ?
B5 B6 1.801(6) . ?
B5 H5 1.1200 . ?
B6 B11 1.731(6) . ?
B6 B10 1.809(6) . ?
B6 H6 1.1200 . ?
B7 B1' 1.737(5) . ?
B7 B2' 1.823(5) . ?
B7 B11 1.885(5) . ?
B7 B8 1.890(5) . ?
B7 B10' 2.038(6) . ?
B8 B2' 1.776(5) . ?
B8 B7' 1.871(6) . ?
B8 H67' 1.471(4) . ?
B10 B11 1.917(6) . ?
B10 H10 1.192(4) . ?
B10 H101 1.360(4) . ?
B11 H101 1.169(4) . ?
B1' B10' 1.706(6) . ?
B1' B2' 1.765(6) . ?
B1' B3' 1.791(5) . ?
B1' B4' 1.801(6) . ?
B1' H1' 1.1200 . ?
B2' B3' 1.705(6) . ?
B2' B7' 1.772(6) . ?
B2' H2' 1.1200 . ?
B3' B7' 1.722(6) . ?
B3' B8' 1.748(6) . ?
B3' B4' 1.780(6) . ?
B3' H3' 1.1200 . ?
B4' B9' 1.681(6) . ?
B4' B10' 1.743(6) . ?
B4' B8' 1.809(6) . ?
B4' H4' 1.1200 . ?
B7' B8' 1.934(6) . ?
B7' H67' 1.166(4) . ?
B7' H7' 1.003(4) . ?
B8' B9' 1.797(7) . ?
B8' H89' 1.026(4) . ?
B8' H8' 1.201(5) . ?
B9' B10' 1.787(6) . ?
B9' H8' 1.353(5) . ?
B9' H9' 0.954(4) . ?
B9' H91' 1.128(5) . ?
B10' H91' 1.200(4) . ?
B10' H10' 1.195(4) . ?
