#------------------------------------------------------------------------------
#$Date: 2020-07-06 04:44:48 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126543.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_7126543
loop_
_publ_author_name
'Chen, Yu'
'Quan, Yangjian'
'Xie, Zuowei'
_publ_section_title
;
 Ir-catalyzed selective dehydrogenative cross-coupling of aryls with
 o-carboranes via a mixed directing-group strategy.
;
_journal_issue                   51
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7001
_journal_page_last               7004
_journal_paper_doi               10.1039/d0cc02531c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C26 H35 B10 F3 Ir N O2'
_chemical_formula_weight         750.85
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-03-02 deposited with the CCDC.	2020-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.795(4)
_cell_angle_beta                 114.061(4)
_cell_angle_gamma                106.385(4)
_cell_formula_units_Z            2
_cell_length_a                   11.8847(19)
_cell_length_b                   12.2650(17)
_cell_length_c                   12.2774(16)
_cell_measurement_reflns_used    1489
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     1550.7(4)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            52092
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         3.226
_exptl_absorpt_coefficient_mu    4.350
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3060
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         4.117
_refine_diff_density_min         -2.616
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.315
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5575
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0001P)²+30.0490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5410
_reflns_number_total             5575
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02531c2.cif
_cod_data_source_block           B
_cod_depositor_comments
'Adding full bibliography for 7126537--7126543.cif.'
_cod_database_code               7126543
_shelx_shelxl_version_number     2018/1
_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.
;
_shelx_estimated_absorpt_t_min   0.220
_shelx_estimated_absorpt_t_max   0.355
loop_
_space_group_symop_operation_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_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
Ir1 Ir 0.18109(4) 0.34535(3) 0.21351(4) 0.02721(14) Uani 1 1 d . . . . .
N1 N 0.3351(8) 0.4983(8) 0.2597(9) 0.037(2) Uani 1 1 d . . . . .
C1 C 0.4648(10) 0.1713(9) 0.2512(10) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.4866(13) 0.0425(9) 0.2684(11) 0.043(3) Uani 1 1 d . . . . .
C11 C 0.3709(13) -0.0603(12) 0.2573(15) 0.064(4) Uani 1 1 d . . . . .
H11A H 0.303545 -0.075215 0.176641 0.096 Uiso 1 1 calc R U . . .
H11B H 0.338287 -0.043088 0.313079 0.096 Uiso 1 1 calc R U . . .
H11C H 0.398618 -0.126906 0.275425 0.096 Uiso 1 1 calc R U . . .
C12 C 0.3299(10) 0.1837(9) 0.2204(10) 0.036(2) Uani 1 1 d . . . . .
C13 C 0.0004(10) 0.2128(9) 0.1763(10) 0.035(2) Uani 1 1 d . U . . .
C14 C -0.0250(10) 0.3171(9) 0.1389(11) 0.036(2) Uani 1 1 d . U . . .
C15 C 0.0401(11) 0.4044(10) 0.2431(11) 0.039(2) Uani 1 1 d . U . . .
C16 C 0.1014(13) 0.3504(10) 0.3505(11) 0.044(3) Uani 1 1 d . U . . .
C17 C 0.0737(10) 0.2348(9) 0.3048(10) 0.036(2) Uani 1 1 d . . . . .
C18 C -0.0598(11) 0.0977(10) 0.1008(12) 0.045(3) Uani 1 1 d . . . . .
H18A H -0.083659 0.106848 0.017573 0.068 Uiso 1 1 calc R U . . .
H18B H -0.135803 0.056355 0.110753 0.068 Uiso 1 1 calc R U . . .
H18C H 0.001276 0.055550 0.125334 0.068 Uiso 1 1 calc R U . . .
C19 C -0.1109(12) 0.3301(12) 0.0129(12) 0.053(3) Uani 1 1 d . . . . .
H19A H -0.093710 0.291375 -0.044214 0.079 Uiso 1 1 calc R U . . .
H19B H -0.093496 0.410153 0.004858 0.079 Uiso 1 1 calc R U . . .
H19C H -0.200327 0.297026 -0.002216 0.079 Uiso 1 1 calc R U . . .
C20 C 0.0351(14) 0.5245(11) 0.2476(15) 0.058(4) Uani 1 1 d . . . . .
H20A H 0.011129 0.546028 0.168331 0.088 Uiso 1 1 calc R U . . .
H20B H 0.118885 0.575610 0.301453 0.088 Uiso 1 1 calc R U . . .
H20C H -0.027988 0.529093 0.275910 0.088 Uiso 1 1 calc R U . . .
C21 C 0.1575(14) 0.4046(13) 0.4750(12) 0.062(4) Uani 1 1 d . U . . .
H21A H 0.208804 0.482800 0.482597 0.093 Uiso 1 1 calc R U . . .
H21B H 0.211491 0.363673 0.526283 0.093 Uiso 1 1 calc R U . . .
H21C H 0.089204 0.403087 0.498273 0.093 Uiso 1 1 calc R U . . .
C22 C 0.1205(12) 0.1485(10) 0.3830(12) 0.047(3) Uani 1 1 d . . . . .
H22A H 0.050828 0.100231 0.398116 0.070 Uiso 1 1 calc R U . . .
H22B H 0.191502 0.188178 0.458133 0.070 Uiso 1 1 calc R U . . .
H22C H 0.148818 0.102072 0.342480 0.070 Uiso 1 1 calc R U . . .
C23 C 0.4023(12) 0.5586(11) 0.3728(12) 0.049(3) Uani 1 1 d . . . . .
H23 H 0.378724 0.532366 0.433598 0.059 Uiso 1 1 calc R U . . .
C24 C 0.5050(12) 0.6582(11) 0.3994(14) 0.055(3) Uani 1 1 d . . . . .
H24 H 0.550533 0.697964 0.477489 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5390(13) 0.6975(11) 0.3108(15) 0.058(4) Uani 1 1 d . . . . .
H25 H 0.606404 0.765639 0.327705 0.070 Uiso 1 1 calc R U . . .
C26 C 0.4745(12) 0.6373(11) 0.1969(14) 0.052(3) Uani 1 1 d . . . . .
H26 H 0.498461 0.663298 0.136321 0.063 Uiso 1 1 calc R U . . .
C27 C 0.3711(10) 0.5351(9) 0.1724(11) 0.036(2) Uani 1 1 d . . . . .
C28 C 0.2990(10) 0.4564(9) 0.0580(10) 0.035(2) Uani 1 1 d . . . . .
C29 C 0.3244(12) 0.4766(12) -0.0429(12) 0.048(3) Uani 1 1 d . . . . .
H29 H 0.385165 0.543897 -0.042774 0.057 Uiso 1 1 calc R U . . .
C30 C 0.2524(16) 0.3886(14) -0.1472(12) 0.058(4) Uani 1 1 d . . . . .
H30 H 0.270878 0.395174 -0.213977 0.069 Uiso 1 1 calc R U . . .
C31 C 0.1699(11) 0.3082(14) -0.1468(11) 0.050(3) Uani 1 1 d . . . . .
C32 C 0.1410(13) 0.2830(13) -0.0448(12) 0.053(4) Uani 1 1 d . . . . .
H32 H 0.079304 0.213805 -0.051103 0.064 Uiso 1 1 calc R U . . .
C34 C 0.0956(18) 0.2056(15) -0.2542(13) 0.068(4) Uani 1 1 d . . . . .
O1 O 0.2336(8) 0.1065(7) 0.1559(10) 0.060(3) Uani 1 1 d . . . . .
O2 O 0.3398(7) 0.2798(6) 0.2701(7) 0.0366(17) Uani 1 1 d . . . . .
F1 F -0.0163(13) 0.1341(10) -0.2643(10) 0.116(4) Uani 1 1 d . . . . .
F2 F 0.0638(16) 0.2442(10) -0.3557(9) 0.139(6) Uani 1 1 d . . . . .
F3 F 0.1593(15) 0.1338(13) -0.2570(14) 0.153(6) Uani 1 1 d . . . . .
B3 B 0.4758(16) 0.0953(13) 0.1386(15) 0.049(3) Uani 1 1 d . . . . .
H3 H 0.394744 0.057871 0.049713 0.059 Uiso 1 1 calc R U . . .
B4 B 0.5552(17) 0.2462(14) 0.1842(19) 0.064(5) Uani 1 1 d . . . . .
H4 H 0.527297 0.308291 0.122915 0.077 Uiso 1 1 calc R U . . .
B5 B 0.6021(14) 0.2781(13) 0.3410(19) 0.065(5) Uani 1 1 d . . . . .
H5 H 0.604592 0.359608 0.381852 0.078 Uiso 1 1 calc R U . . .
B6 B 0.5524(15) 0.1478(15) 0.3913(14) 0.054(4) Uani 1 1 d . . . . .
H6 H 0.520888 0.144477 0.464246 0.065 Uiso 1 1 calc R U . . .
B7 B 0.5937(17) 0.0296(16) 0.2147(18) 0.063(5) Uani 1 1 d . . . . .
H7 H 0.592203 -0.051169 0.173217 0.076 Uiso 1 1 calc R U . . .
B8 B 0.637(2) 0.1549(18) 0.162(2) 0.078(6) Uani 1 1 d . . . . .
H8 H 0.663425 0.157107 0.085430 0.094 Uiso 1 1 calc R U . . .
B9 B 0.7176(19) 0.2687(17) 0.287(3) 0.094(8) Uani 1 1 d . . . . .
H9 H 0.796806 0.344896 0.292879 0.113 Uiso 1 1 calc R U . . .
B10 B 0.7165(17) 0.207(2) 0.416(2) 0.090(7) Uani 1 1 d . . . . .
H10 H 0.795273 0.242025 0.506505 0.108 Uiso 1 1 calc R U . . .
B11 B 0.6367(17) 0.0541(17) 0.3707(18) 0.069(5) Uani 1 1 d . . . . .
H11 H 0.660458 -0.009997 0.430593 0.082 Uiso 1 1 calc R U . . .
B12 B 0.7385(18) 0.1323(19) 0.306(2) 0.086(7) Uani 1 1 d . . . . .
H12 H 0.832739 0.120098 0.325165 0.103 Uiso 1 1 calc R U . . .
C33 C 0.1958(7) 0.3506(6) 0.0512(7) 0.0104(15) Uani 1 1 d . U . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'
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
C33 Ir1 N1 80.9(3) . . ?
C33 Ir1 O2 85.3(3) . . ?
N1 Ir1 O2 79.8(3) . . ?
C33 Ir1 C15 121.7(4) . . ?
N1 Ir1 C15 101.4(4) . . ?
O2 Ir1 C15 152.9(4) . . ?
C33 Ir1 C14 96.4(4) . . ?
N1 Ir1 C14 130.1(4) . . ?
O2 Ir1 C14 150.1(4) . . ?
C15 Ir1 C14 39.0(4) . . ?
C33 Ir1 C13 105.6(4) . . ?
N1 Ir1 C13 166.7(4) . . ?
O2 Ir1 C13 111.9(3) . . ?
C15 Ir1 C13 65.3(4) . . ?
C14 Ir1 C13 38.8(4) . . ?
C33 Ir1 C17 141.5(4) . . ?
N1 Ir1 C17 137.4(4) . . ?
O2 Ir1 C17 97.1(4) . . ?
C15 Ir1 C17 63.6(4) . . ?
C14 Ir1 C17 63.5(4) . . ?
C13 Ir1 C17 38.1(4) . . ?
C33 Ir1 C16 160.4(4) . . ?
N1 Ir1 C16 105.7(4) . . ?
O2 Ir1 C16 113.8(4) . . ?
C15 Ir1 C16 39.5(4) . . ?
C14 Ir1 C16 65.1(5) . . ?
C13 Ir1 C16 64.4(4) . . ?
C17 Ir1 C16 36.8(4) . . ?
C27 N1 C23 119.2(10) . . ?
C27 N1 Ir1 117.2(7) . . ?
C23 N1 Ir1 123.5(8) . . ?
C12 C1 C2 120.0(9) . . ?
C12 C1 B6 118.9(10) . . ?
C2 C1 B6 61.7(8) . . ?
C12 C1 B4 119.0(10) . . ?
C2 C1 B4 109.9(9) . . ?
B6 C1 B4 114.3(11) . . ?
C12 C1 B5 120.6(9) . . ?
C2 C1 B5 111.0(9) . . ?
B6 C1 B5 62.4(10) . . ?
B4 C1 B5 63.2(11) . . ?
C12 C1 B3 115.4(10) . . ?
C2 C1 B3 59.9(7) . . ?
B6 C1 B3 113.8(9) . . ?
B4 C1 B3 63.0(9) . . ?
B5 C1 B3 115.3(10) . . ?
C11 C2 C1 118.3(10) . . ?
C11 C2 B11 120.0(11) . . ?
C1 C2 B11 111.5(10) . . ?
C11 C2 B7 122.0(11) . . ?
C1 C2 B7 109.9(10) . . ?
B11 C2 B7 63.2(11) . . ?
C11 C2 B3 116.0(11) . . ?
C1 C2 B3 61.6(7) . . ?
B11 C2 B3 115.9(12) . . ?
B7 C2 B3 62.2(9) . . ?
C11 C2 B6 117.2(12) . . ?
C1 C2 B6 59.5(7) . . ?
B11 C2 B6 63.9(9) . . ?
B7 C2 B6 114.0(11) . . ?
B3 C2 B6 113.4(10) . . ?
O1 C12 O2 129.4(10) . . ?
O1 C12 C1 119.3(10) . . ?
O2 C12 C1 111.2(9) . . ?
C17 C13 C14 107.0(10) . . ?
C17 C13 C18 125.5(10) . . ?
C14 C13 C18 126.4(10) . . ?
C17 C13 Ir1 73.4(6) . . ?
C14 C13 Ir1 70.3(6) . . ?
C18 C13 Ir1 130.7(8) . . ?
C13 C14 C15 108.3(10) . . ?
C13 C14 C19 125.4(11) . . ?
C15 C14 C19 126.3(11) . . ?
C13 C14 Ir1 70.8(6) . . ?
C15 C14 Ir1 70.5(6) . . ?
C19 C14 Ir1 126.7(8) . . ?
C14 C15 C16 108.0(10) . . ?
C14 C15 C20 126.8(11) . . ?
C16 C15 C20 124.8(11) . . ?
C14 C15 Ir1 70.5(6) . . ?
C16 C15 Ir1 73.7(6) . . ?
C20 C15 Ir1 127.0(8) . . ?
C17 C16 C21 129.1(12) . . ?
C17 C16 C15 105.2(10) . . ?
C21 C16 C15 124.9(12) . . ?
C17 C16 Ir1 70.7(6) . . ?
C21 C16 Ir1 133.8(9) . . ?
C15 C16 Ir1 66.8(6) . . ?
C16 C17 C13 111.3(10) . . ?
C16 C17 C22 123.3(11) . . ?
C13 C17 C22 125.4(10) . . ?
C16 C17 Ir1 72.5(6) . . ?
C13 C17 Ir1 68.5(6) . . ?
C22 C17 Ir1 124.7(8) . . ?
N1 C23 C24 121.3(13) . . ?
C25 C24 C23 119.6(13) . . ?
C24 C25 C26 120.2(12) . . ?
C25 C26 C27 119.2(13) . . ?
N1 C27 C26 120.5(11) . . ?
N1 C27 C28 113.6(9) . . ?
C26 C27 C28 125.8(11) . . ?
C29 C28 C27 122.8(10) . . ?
C29 C28 C33 119.5(11) . . ?
C27 C28 C33 117.7(9) . . ?
C28 C29 C30 117.2(11) . . ?
C31 C30 C29 119.3(12) . . ?
C30 C31 C32 125.3(14) . . ?
C30 C31 C34 121.2(13) . . ?
C32 C31 C34 112.7(13) . . ?
C33 C32 C31 122.3(13) . . ?
F2 C34 F3 106.8(15) . . ?
F2 C34 F1 102.9(15) . . ?
F3 C34 F1 101.7(16) . . ?
F2 C34 C31 110.2(14) . . ?
F3 C34 C31 116.1(14) . . ?
F1 C34 C31 117.8(12) . . ?
C12 O2 Ir1 121.5(7) . . ?
C2 B3 C1 58.5(7) . . ?
C2 B3 B8 104.2(12) . . ?
C1 B3 B8 104.2(12) . . ?
C2 B3 B7 58.8(8) . . ?
C1 B3 B7 104.9(11) . . ?
B8 B3 B7 58.3(10) . . ?
C2 B3 B4 104.5(11) . . ?
C1 B3 B4 57.6(8) . . ?
B8 B3 B4 59.9(10) . . ?
B7 B3 B4 106.0(12) . . ?
C1 B4 B9 105.3(14) . . ?
C1 B4 B8 105.0(11) . . ?
B9 B4 B8 61.2(12) . . ?
C1 B4 B5 58.6(8) . . ?
B9 B4 B5 60.5(12) . . ?
B8 B4 B5 109.1(14) . . ?
C1 B4 B3 59.4(8) . . ?
B9 B4 B3 108.5(12) . . ?
B8 B4 B3 59.0(10) . . ?
B5 B4 B3 108.6(11) . . ?
C1 B5 B6 58.5(8) . . ?
C1 B5 B10 104.6(11) . . ?
B6 B5 B10 60.3(11) . . ?
C1 B5 B4 58.3(8) . . ?
B6 B5 B4 107.1(11) . . ?
B10 B5 B4 107.0(13) . . ?
C1 B5 B9 104.2(12) . . ?
B6 B5 B9 107.9(12) . . ?
B10 B5 B9 59.8(12) . . ?
B4 B5 B9 59.4(12) . . ?
C1 B6 C2 58.8(7) . . ?
C1 B6 B5 59.1(9) . . ?
C2 B6 B5 106.1(11) . . ?
C1 B6 B10 105.1(13) . . ?
C2 B6 B10 103.8(12) . . ?
B5 B6 B10 60.3(11) . . ?
C1 B6 B11 105.1(11) . . ?
C2 B6 B11 56.7(9) . . ?
B5 B6 B11 109.2(13) . . ?
B10 B6 B11 60.7(11) . . ?
C2 B7 B8 106.2(11) . . ?
C2 B7 B12 105.4(12) . . ?
B8 B7 B12 62.0(13) . . ?
C2 B7 B3 58.9(8) . . ?
B8 B7 B3 60.7(10) . . ?
B12 B7 B3 110.1(13) . . ?
C2 B7 B11 57.8(9) . . ?
B8 B7 B11 111.3(15) . . ?
B12 B7 B11 61.4(12) . . ?
B3 B7 B11 108.6(11) . . ?
B7 B8 B3 61.0(10) . . ?
B7 B8 B4 109.1(11) . . ?
B3 B8 B4 61.1(9) . . ?
B7 B8 B12 59.5(12) . . ?
B3 B8 B12 108.4(13) . . ?
B4 B8 B12 107.1(15) . . ?
B7 B8 B9 107.8(16) . . ?
B3 B8 B9 108.7(12) . . ?
B4 B8 B9 59.3(11) . . ?
B12 B8 B9 59.5(13) . . ?
B4 B9 B12 107.2(14) . . ?
B4 B9 B10 107.7(12) . . ?
B12 B9 B10 60.0(13) . . ?
B4 B9 B5 60.2(10) . . ?
B12 B9 B5 107.8(14) . . ?
B10 B9 B5 59.8(12) . . ?
B4 B9 B8 59.5(12) . . ?
B12 B9 B8 59.5(13) . . ?
B10 B9 B8 107.3(14) . . ?
B5 B9 B8 107.6(12) . . ?
B12 B10 B9 59.9(13) . . ?
B12 B10 B6 107.7(13) . . ?
B9 B10 B6 107.5(13) . . ?
B12 B10 B5 108.1(16) . . ?
B9 B10 B5 60.3(12) . . ?
B6 B10 B5 59.4(9) . . ?
B12 B10 B11 59.9(12) . . ?
B9 B10 B11 108.1(15) . . ?
B6 B10 B11 60.5(10) . . ?
B5 B10 B11 108.3(12) . . ?
C2 B11 B7 59.0(9) . . ?
C2 B11 B12 103.7(13) . . ?
B7 B11 B12 58.1(12) . . ?
C2 B11 B6 59.4(8) . . ?
B7 B11 B6 107.1(11) . . ?
B12 B11 B6 105.8(13) . . ?
C2 B11 B10 104.4(11) . . ?
B7 B11 B10 105.5(15) . . ?
B12 B11 B10 59.1(12) . . ?
B6 B11 B10 58.9(10) . . ?
B7 B12 B8 58.5(12) . . ?
B7 B12 B9 108.2(14) . . ?
B8 B12 B9 61.0(14) . . ?
B7 B12 B10 109.0(13) . . ?
B8 B12 B10 108.7(13) . . ?
B9 B12 B10 60.1(14) . . ?
B7 B12 B11 60.5(11) . . ?
B8 B12 B11 107.7(12) . . ?
B9 B12 B11 109.3(13) . . ?
B10 B12 B11 61.0(13) . . ?
C32 C33 C28 116.1(9) . . ?
C32 C33 Ir1 133.4(7) . . ?
C28 C33 Ir1 110.4(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C33 2.070(8) . ?
Ir1 N1 2.092(9) . ?
Ir1 O2 2.119(7) . ?
Ir1 C15 2.154(10) . ?
Ir1 C14 2.155(10) . ?
Ir1 C13 2.161(10) . ?
Ir1 C17 2.226(10) . ?
Ir1 C16 2.249(11) . ?
N1 C27 1.347(14) . ?
N1 C23 1.360(15) . ?
C1 C12 1.543(14) . ?
C1 C2 1.674(14) . ?
C1 B6 1.687(18) . ?
C1 B4 1.691(18) . ?
C1 B5 1.697(17) . ?
C1 B3 1.726(18) . ?
C2 C11 1.538(17) . ?
C2 B11 1.67(2) . ?
C2 B7 1.696(19) . ?
C2 B3 1.698(18) . ?
C2 B6 1.724(19) . ?
C12 O1 1.209(13) . ?
C12 O2 1.273(13) . ?
C13 C17 1.434(16) . ?
C13 C14 1.435(15) . ?
C13 C18 1.489(15) . ?
C14 C15 1.438(16) . ?
C14 C19 1.507(16) . ?
C15 C16 1.490(17) . ?
C15 C20 1.492(16) . ?
C16 C17 1.414(16) . ?
C16 C21 1.454(18) . ?
C17 C22 1.509(15) . ?
C23 C24 1.382(17) . ?
C24 C25 1.36(2) . ?
C25 C26 1.37(2) . ?
C26 C27 1.410(15) . ?
C27 C28 1.467(16) . ?
C28 C29 1.400(16) . ?
C28 C33 1.487(12) . ?
C29 C30 1.44(2) . ?
C30 C31 1.18(2) . ?
C31 C32 1.444(16) . ?
C31 C34 1.57(2) . ?
C32 C33 1.242(17) . ?
C34 F2 1.286(18) . ?
C34 F3 1.32(2) . ?
C34 F1 1.326(19) . ?
B3 B8 1.75(2) . ?
B3 B7 1.75(2) . ?
B3 B4 1.78(2) . ?
B4 B9 1.76(3) . ?
B4 B8 1.76(2) . ?
B4 B5 1.77(3) . ?
B5 B6 1.75(3) . ?
B5 B10 1.77(3) . ?
B5 B9 1.78(3) . ?
B6 B10 1.77(3) . ?
B6 B11 1.80(2) . ?
B7 B8 1.70(3) . ?
B7 B12 1.72(3) . ?
B7 B11 1.77(3) . ?
B8 B12 1.76(3) . ?
B8 B9 1.79(3) . ?
B9 B12 1.77(3) . ?
B9 B10 1.77(4) . ?
B10 B12 1.77(3) . ?
B10 B11 1.80(3) . ?
B11 B12 1.78(3) . ?
