#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:56:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178982 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/05/4120500.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_4120500
loop_
_publ_author_name
'Yao, Zi-Jian'
'Yu, Wei-Bin'
'Lin, Yue-Jian'
'Huang, Sheng-Li'
'Li, Zhen-Hua'
'Jin, Guo-Xin'
_publ_section_title
;
 Iridium-mediated regioselective B-h/c-h activation of carborane cage: a
 facile synthetic route to metallacycles with a carborane backbone.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2825
_journal_page_last               2832
_journal_paper_doi               10.1021/ja4115665
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C50 H102 B20 Ir2 N2 O10'
_chemical_formula_weight         1491.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.0590(10)
_cell_angle_beta                 100.4080(10)
_cell_angle_gamma                91.1200(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8822(6)
_cell_length_b                   10.1868(7)
_cell_length_c                   19.2787(13)
_cell_measurement_reflns_used    6938
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.39
_cell_volume                     1660.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11708
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        3.51
_exptl_absorpt_coefficient_mu    4.055
_exptl_absorpt_correction_T_max  0.7117
_exptl_absorpt_correction_T_min  0.4977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.565
_refine_diff_density_min         -1.954
_refine_diff_density_rms         0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7127
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1102P)²+6.1909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                6506
_reflns_number_total             7127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4115665_si_001.cif
_cod_data_source_block           complex_7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4120500
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir -0.14252(3) 1.05066(3) 0.829574(15) 0.02191(13) Uani 1 1 d . . .
N1 N -0.0598(8) 1.0170(7) 0.9314(3) 0.0223(13) Uani 1 1 d . . .
O1 O -0.3463(7) 0.9416(6) 0.8336(3) 0.0259(12) Uani 1 1 d . . .
O2 O -0.4968(8) 0.7539(8) 0.8077(5) 0.0438(17) Uani 1 1 d . . .
O3 O 0.2819(8) 0.5347(7) 0.7415(4) 0.0375(15) Uani 1 1 d D A .
H3' H 0.363(8) 0.500(13) 0.741(3) 0.056 Uiso 1 1 d D . .
B2 B -0.0945(10) 0.8509(9) 0.7801(5) 0.0203(16) Uani 1 1 d . . .
B3 B -0.2178(10) 0.7729(9) 0.6948(5) 0.0223(17) Uani 1 1 d . . .
H3 H -0.2882 0.8374 0.6637 0.027 Uiso 1 1 calc R . .
B4 B -0.2893(11) 0.6085(10) 0.6966(6) 0.029(2) Uani 1 1 d . . .
H4 H -0.4070 0.5657 0.6671 0.035 Uiso 1 1 calc R . .
B5 B -0.2098(12) 0.5797(9) 0.7819(6) 0.0284(19) Uani 1 1 d . . .
H5 H -0.2752 0.5179 0.8087 0.034 Uiso 1 1 calc R . .
B6 B -0.0847(10) 0.7253(9) 0.8325(5) 0.0237(17) Uani 1 1 d . . .
H6 H -0.0664 0.7586 0.8933 0.028 Uiso 1 1 calc R . .
B7 B 0.0628(10) 0.7441(9) 0.7871(5) 0.0213(16) Uani 1 1 d . . .
H7 H 0.1804 0.7878 0.8164 0.026 Uiso 1 1 calc R . .
B8 B -0.0199(10) 0.7720(9) 0.7023(5) 0.0228(17) Uani 1 1 d . . .
H8 H 0.0436 0.8346 0.6751 0.027 Uiso 1 1 calc R . .
B9 B -0.1396(10) 0.6242(10) 0.6506(5) 0.0246(18) Uani 1 1 d . . .
H9 H -0.1557 0.5891 0.5899 0.030 Uiso 1 1 calc R . .
B10 B -0.1323(12) 0.5067(10) 0.7043(6) 0.031(2) Uani 1 1 d . . .
H10 H -0.1428 0.3948 0.6792 0.037 Uiso 1 1 calc R . .
B11 B -0.0075(12) 0.5789(10) 0.7896(6) 0.0274(19) Uani 1 1 d . . .
H11 H 0.0626 0.5143 0.8208 0.033 Uiso 1 1 calc R . .
C1 C -0.2519(10) 0.7378(8) 0.7738(4) 0.0240(16) Uani 1 1 d . . .
C2 C -0.3782(11) 0.8129(10) 0.8058(5) 0.0316(19) Uani 1 1 d . . .
C3 C 0.0282(9) 0.6120(8) 0.7097(5) 0.0234(15) Uani 1 1 d . A .
C4 C 0.1738(10) 0.5480(9) 0.6803(5) 0.0289(18) Uani 1 1 d D . .
C5 C 0.2500(11) 0.6395(10) 0.6429(6) 0.035(2) Uani 0.60 1 d P A 1
H5A H 0.2630 0.7324 0.6752 0.043 Uiso 0.60 1 calc PR A 1
H5B H 0.3541 0.6088 0.6394 0.043 Uiso 0.60 1 calc PR A 1
C6 C 0.1713(12) 0.6486(12) 0.5673(6) 0.040(2) Uani 0.60 1 d P A 1
H6A H 0.0736 0.6925 0.5711 0.048 Uiso 0.60 1 calc PR A 1
H6B H 0.1460 0.5556 0.5357 0.048 Uiso 0.60 1 calc PR A 1
C7 C 0.271(2) 0.730(2) 0.5300(10) 0.086(6) Uani 0.60 1 d P A 1
H7A H 0.2071 0.7446 0.4851 0.103 Uiso 0.60 1 calc PR A 1
H7B H 0.3049 0.8205 0.5634 0.103 Uiso 0.60 1 calc PR A 1
C8 C 0.411(3) 0.656(5) 0.5109(19) 0.126(18) Uani 0.60 1 d P A 1
H8A H 0.4523 0.6117 0.5494 0.189 Uiso 0.60 1 calc PR A 1
H8B H 0.4892 0.7212 0.5067 0.189 Uiso 0.60 1 calc PR A 1
H8C H 0.3812 0.5877 0.4645 0.189 Uiso 0.60 1 calc PR A 1
C9 C 0.1338(11) 0.4044(10) 0.6320(6) 0.037(2) Uani 0.44(4) 1 d P A 1
H9A H 0.0924 0.3480 0.6603 0.044 Uiso 0.44(4) 1 calc PR A 1
H9B H 0.0517 0.4078 0.5903 0.044 Uiso 0.44(4) 1 calc PR A 1
C10 C 0.2677(16) 0.3365(13) 0.6027(8) 0.057(3) Uani 0.44(4) 1 d P A 1
H10A H 0.2932 0.3809 0.5656 0.068 Uiso 0.44(4) 1 calc PR A 1
H10B H 0.3577 0.3529 0.6431 0.068 Uiso 0.44(4) 1 calc PR A 1
C11 C 0.243(3) 0.1891(15) 0.5699(12) 0.116(10) Uani 0.44(4) 1 d PD A 1
H11A H 0.2348 0.1442 0.6093 0.139 Uiso 0.44(4) 1 calc PR A 1
H11B H 0.3368 0.1582 0.5512 0.139 Uiso 0.44(4) 1 calc PR A 1
C12 C 0.109(3) 0.139(3) 0.5097(16) 0.063(10) Uani 0.44(4) 1 d PD A 1
H12A H 0.0356 0.2095 0.5094 0.094 Uiso 0.44(4) 1 calc PR A 1
H12B H 0.0584 0.0580 0.5173 0.094 Uiso 0.44(4) 1 calc PR A 1
H12C H 0.1430 0.1150 0.4630 0.094 Uiso 0.44(4) 1 calc PR A 1
C5' C 0.2500(11) 0.6395(10) 0.6429(6) 0.035(2) Uani 0.40 1 d P A 2
H5'1 H 0.2630 0.7324 0.6752 0.043 Uiso 0.40 1 calc PR A 2
H5'2 H 0.3541 0.6088 0.6394 0.043 Uiso 0.40 1 calc PR A 2
C6' C 0.1713(12) 0.6486(12) 0.5673(6) 0.040(2) Uani 0.40 1 d P A 2
H6'1 H 0.0736 0.6925 0.5711 0.048 Uiso 0.40 1 calc PR A 2
H6'2 H 0.1460 0.5556 0.5357 0.048 Uiso 0.40 1 calc PR A 2
C7' C 0.271(2) 0.730(2) 0.5300(10) 0.086(6) Uani 0.40 1 d PD A 2
H7'1 H 0.3461 0.6704 0.5088 0.103 Uiso 0.40 1 calc PR A 2
H7'2 H 0.2030 0.7565 0.4896 0.103 Uiso 0.40 1 calc PR A 2
C8' C 0.357(7) 0.858(3) 0.5823(19) 0.16(4) Uani 0.40 1 d PD A 2
H8'A H 0.4162 0.9040 0.5558 0.241 Uiso 0.40 1 calc PR A 2
H8'B H 0.4266 0.8328 0.6218 0.241 Uiso 0.40 1 calc PR A 2
H8'C H 0.2832 0.9190 0.6027 0.241 Uiso 0.40 1 calc PR A 2
C9' C 0.1338(11) 0.4044(10) 0.6320(6) 0.037(2) Uani 0.56(4) 1 d P A 2
H9'1 H 0.0924 0.3480 0.6603 0.044 Uiso 0.56(4) 1 calc PR A 2
H9'2 H 0.0517 0.4078 0.5903 0.044 Uiso 0.56(4) 1 calc PR A 2
C10' C 0.2677(16) 0.3365(13) 0.6027(8) 0.057(3) Uani 0.56(4) 1 d P A 2
H10C H 0.2932 0.3809 0.5656 0.068 Uiso 0.56(4) 1 calc PR A 2
H10D H 0.3577 0.3529 0.6431 0.068 Uiso 0.56(4) 1 calc PR A 2
C11' C 0.243(3) 0.1891(15) 0.5699(12) 0.116(10) Uani 0.56(4) 1 d PD A 2
H11C H 0.1345 0.1687 0.5456 0.139 Uiso 0.56(4) 1 calc PR A 2
H11D H 0.2616 0.1421 0.6097 0.139 Uiso 0.56(4) 1 calc PR A 2
C12' C 0.342(4) 0.129(4) 0.5148(17) 0.090(11) Uiso 0.56(4) 1 d PD A 2
H12D H 0.2874 0.0486 0.4798 0.135 Uiso 0.56(4) 1 calc PR A 2
H12E H 0.4386 0.1029 0.5402 0.135 Uiso 0.56(4) 1 calc PR A 2
H12F H 0.3651 0.1963 0.4889 0.135 Uiso 0.56(4) 1 calc PR A 2
C13 C -0.1497(9) 1.0162(9) 0.9799(5) 0.0263(17) Uani 1 1 d . . .
H13 H -0.2562 1.0274 0.9669 0.032 Uiso 1 1 calc R . .
C14 C 0.0912(9) 1.0005(9) 0.9507(5) 0.0266(17) Uani 1 1 d . . .
H14 H 0.1575 1.0003 0.9172 0.032 Uiso 1 1 calc R . .
C15 C -0.1407(14) 1.1484(9) 0.7414(5) 0.037(2) Uani 1 1 d . . .
C16 C -0.2564(13) 1.2103(13) 0.7832(9) 0.058(4) Uani 1 1 d . . .
C17 C -0.1672(18) 1.2740(10) 0.8557(6) 0.050(3) Uani 1 1 d . . .
C18 C -0.0142(16) 1.2486(12) 0.8552(8) 0.054(3) Uani 1 1 d . . .
C19 C 0.0015(12) 1.1803(11) 0.7911(7) 0.043(3) Uani 1 1 d . . .
C20 C -0.180(2) 1.0871(15) 0.6598(7) 0.079(5) Uani 1 1 d . . .
H20A H -0.1110 1.1295 0.6358 0.119 Uiso 1 1 calc R . .
H20B H -0.2862 1.1029 0.6412 0.119 Uiso 1 1 calc R . .
H20C H -0.1671 0.9893 0.6496 0.119 Uiso 1 1 calc R . .
C21 C -0.4213(17) 1.2063(19) 0.7585(13) 0.090(6) Uani 1 1 d . . .
H21A H -0.4728 1.2086 0.7996 0.135 Uiso 1 1 calc R . .
H21B H -0.4552 1.1228 0.7205 0.135 Uiso 1 1 calc R . .
H21C H -0.4471 1.2849 0.7389 0.135 Uiso 1 1 calc R . .
C22 C -0.234(3) 1.3572(17) 0.9210(10) 0.100(7) Uani 1 1 d . . .
H22A H -0.1706 1.3491 0.9668 0.150 Uiso 1 1 calc R . .
H22B H -0.3392 1.3222 0.9176 0.150 Uiso 1 1 calc R . .
H22C H -0.2337 1.4528 0.9197 0.150 Uiso 1 1 calc R . .
C23 C 0.117(2) 1.3025(18) 0.9203(12) 0.097(7) Uani 1 1 d . . .
H23A H 0.1831 1.2290 0.9272 0.146 Uiso 1 1 calc R . .
H23B H 0.0744 1.3368 0.9643 0.146 Uiso 1 1 calc R . .
H23C H 0.1771 1.3760 0.9112 0.146 Uiso 1 1 calc R . .
C24 C 0.1535(17) 1.137(2) 0.7600(15) 0.105(8) Uani 1 1 d . . .
H24A H 0.2216 1.2185 0.7673 0.157 Uiso 1 1 calc R . .
H24B H 0.1258 1.0931 0.7079 0.157 Uiso 1 1 calc R . .
H24C H 0.2062 1.0746 0.7859 0.157 Uiso 1 1 calc R . .
C25 C 0.530(4) 0.352(2) 0.0568(13) 0.124(10) Uani 1 1 d D . .
H25A H 0.5346 0.3829 0.1095 0.185 Uiso 1 1 calc R . .
H25B H 0.4263 0.3618 0.0311 0.185 Uiso 1 1 calc R . .
H25C H 0.6043 0.4072 0.0423 0.185 Uiso 1 1 calc R . .
O4 O 0.5636(17) 0.2163(15) 0.0389(9) 0.095(4) Uani 1 1 d D . .
H4' H 0.567(18) 0.161(6) 0.064(4) 0.06(5) Uiso 1 1 d D . .
O5 O 0.4160(11) 0.0407(16) 0.9109(6) 0.091(4) 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'
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'
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_3
N1 Ir1 B2 89.5(3) .
N1 Ir1 O1 85.2(3) .
B2 Ir1 O1 79.6(3) .
N1 Ir1 C19 116.8(4) .
B2 Ir1 C19 104.9(4) .
O1 Ir1 C19 157.3(4) .
N1 Ir1 C15 154.6(4) .
B2 Ir1 C15 101.1(3) .
O1 Ir1 C15 119.3(3) .
C19 Ir1 C15 38.2(4) .
N1 Ir1 C18 93.7(4) .
B2 Ir1 C18 133.3(5) .
O1 Ir1 C18 147.1(5) .
C19 Ir1 C18 34.6(5) .
C15 Ir1 C18 62.2(4) .
N1 Ir1 C16 138.6(5) .
B2 Ir1 C16 131.6(5) .
O1 Ir1 C16 96.8(4) .
C19 Ir1 C16 63.3(4) .
C15 Ir1 C16 39.3(5) .
C18 Ir1 C16 63.1(5) .
N1 Ir1 C17 102.7(3) .
B2 Ir1 C17 163.8(4) .
O1 Ir1 C17 111.7(4) .
C19 Ir1 C17 60.2(5) .
C15 Ir1 C17 63.5(4) .
C18 Ir1 C17 36.5(5) .
C16 Ir1 C17 38.4(5) .
C13 N1 C14 118.4(7) .
C13 N1 Ir1 122.3(6) .
C14 N1 Ir1 119.2(6) .
C2 O1 Ir1 125.1(6) .
C1 B2 B8 101.7(6) .
C1 B2 B7 101.8(6) .
B8 B2 B7 59.2(5) .
C1 B2 B3 58.0(5) .
B8 B2 B3 58.4(5) .
B7 B2 B3 105.5(6) .
C1 B2 B6 57.7(5) .
B8 B2 B6 104.1(6) .
B7 B2 B6 57.6(5) .
B3 B2 B6 105.3(6) .
C1 B2 Ir1 109.7(5) .
B8 B2 Ir1 135.8(6) .
B7 B2 Ir1 137.4(6) .
B3 B2 Ir1 115.3(5) .
B6 B2 Ir1 118.7(5) .
C1 B3 B8 104.6(6) .
C1 B3 B9 103.7(6) .
B8 B3 B9 61.5(5) .
C1 B3 B4 58.1(5) .
B8 B3 B4 108.2(7) .
B9 B3 B4 58.9(5) .
C1 B3 B2 60.1(5) .
B8 B3 B2 60.1(5) .
B9 B3 B2 110.1(6) .
B4 B3 B2 109.6(6) .
C1 B4 B9 105.2(6) .
C1 B4 B10 104.8(7) .
B9 B4 B10 60.1(6) .
C1 B4 B5 58.5(5) .
B9 B4 B5 108.3(7) .
B10 B4 B5 60.1(6) .
C1 B4 B3 59.0(5) .
B9 B4 B3 59.9(5) .
B10 B4 B3 107.9(7) .
B5 B4 B3 108.0(6) .
C1 B5 B4 59.1(5) .
C1 B5 B10 105.0(7) .
B4 B5 B10 59.9(6) .
C1 B5 B11 104.7(6) .
B4 B5 B11 108.4(7) .
B10 B5 B11 60.7(6) .
C1 B5 B6 59.0(5) .
B4 B5 B6 107.7(7) .
B10 B5 B6 106.6(7) .
B11 B5 B6 58.2(5) .
C1 B6 B7 105.9(7) .
C1 B6 B11 105.2(7) .
B7 B6 B11 62.4(5) .
C1 B6 B5 57.6(5) .
B7 B6 B5 109.9(7) .
B11 B6 B5 60.3(6) .
C1 B6 B2 59.9(5) .
B7 B6 B2 60.9(5) .
B11 B6 B2 111.5(7) .
B5 B6 B2 109.2(7) .
C3 B7 B6 104.9(6) .
C3 B7 B8 59.4(5) .
B6 B7 B8 107.6(6) .
C3 B7 B2 106.8(6) .
B6 B7 B2 61.6(5) .
B8 B7 B2 59.7(5) .
C3 B7 B11 59.0(5) .
B6 B7 B11 59.0(5) .
B8 B7 B11 107.8(6) .
B2 B7 B11 109.3(6) .
C3 B8 B3 106.3(6) .
C3 B8 B7 59.3(5) .
B3 B8 B7 109.4(6) .
C3 B8 B2 107.9(6) .
B3 B8 B2 61.5(5) .
B7 B8 B2 61.1(5) .
C3 B8 B9 58.9(5) .
B3 B8 B9 60.1(5) .
B7 B8 B9 108.3(6) .
B2 B8 B9 110.1(6) .
C3 B9 B4 106.2(7) .
C3 B9 B10 59.8(5) .
B4 B9 B10 60.2(6) .
C3 B9 B3 104.8(6) .
B4 B9 B3 61.1(5) .
B10 B9 B3 108.9(7) .
C3 B9 B8 58.6(5) .
B4 B9 B8 107.5(6) .
B10 B9 B8 108.1(7) .
B3 B9 B8 58.4(5) .
C3 B10 B9 59.3(5) .
C3 B10 B4 105.4(7) .
B9 B10 B4 59.7(6) .
C3 B10 B5 105.4(7) .
B9 B10 B5 107.9(7) .
B4 B10 B5 60.0(6) .
C3 B10 B11 59.0(5) .
B9 B10 B11 108.3(7) .
B4 B10 B11 108.0(7) .
B5 B10 B11 60.0(6) .
C3 B11 B6 104.2(6) .
C3 B11 B5 105.0(7) .
B6 B11 B5 61.5(5) .
C3 B11 B10 59.1(5) .
B6 B11 B10 108.1(7) .
B5 B11 B10 59.3(6) .
C3 B11 B7 58.4(5) .
B6 B11 B7 58.6(5) .
B5 B11 B7 107.9(6) .
B10 B11 B7 107.5(7) .
C2 C1 B5 123.0(7) .
C2 C1 B4 122.1(7) .
B5 C1 B4 62.4(6) .
C2 C1 B3 115.4(7) .
B5 C1 B3 114.4(7) .
B4 C1 B3 62.9(6) .
C2 C1 B6 117.9(7) .
B5 C1 B6 63.3(6) .
B4 C1 B6 113.8(7) .
B3 C1 B6 112.3(6) .
C2 C1 B2 110.6(7) .
B5 C1 B2 116.2(6) .
B4 C1 B2 115.2(6) .
B3 C1 B2 61.9(5) .
B6 C1 B2 62.4(5) .
O2 C2 O1 123.7(8) .
O2 C2 C1 121.4(9) .
O1 C2 C1 114.8(8) .
C4 C3 B7 117.1(6) .
C4 C3 B8 120.4(7) .
B7 C3 B8 61.3(5) .
C4 C3 B9 121.4(7) .
B7 C3 B9 112.9(6) .
B8 C3 B9 62.5(5) .
C4 C3 B11 116.9(7) .
B7 C3 B11 62.6(5) .
B8 C3 B11 112.3(6) .
B9 C3 B11 111.9(6) .
C4 C3 B10 119.5(7) .
B7 C3 B10 113.1(6) .
B8 C3 B10 112.1(6) .
B9 C3 B10 60.8(5) .
B11 C3 B10 61.9(6) .
O3 C4 C5 107.6(8) .
O3 C4 C9 105.9(7) .
C5 C4 C9 112.3(8) .
O3 C4 C3 107.3(7) .
C5 C4 C3 112.1(7) .
C9 C4 C3 111.4(7) .
C6 C5 C4 118.5(8) .
C5 C6 C7 113.8(10) .
C8 C7 C6 112(2) .
C10 C9 C4 114.3(9) .
C11 C10 C9 115.8(13) .
C10 C11 C12 118.2(19) .
N1 C13 C14 121.7(7) 2_577
N1 C14 C13 119.9(7) 2_577
C19 C15 C16 105.1(9) .
C19 C15 C20 132.0(13) .
C16 C15 C20 122.1(12) .
C19 C15 Ir1 70.6(5) .
C16 C15 Ir1 72.0(6) .
C20 C15 Ir1 129.1(8) .
C21 C16 C17 127.9(16) .
C21 C16 C15 128.0(16) .
C17 C16 C15 104.1(10) .
C21 C16 Ir1 122.8(9) .
C17 C16 Ir1 71.4(6) .
C15 C16 Ir1 68.7(5) .
C18 C17 C16 108.1(11) .
C18 C17 C22 126.6(15) .
C16 C17 C22 125.3(15) .
C18 C17 Ir1 70.4(6) .
C16 C17 Ir1 70.2(6) .
C22 C17 Ir1 125.6(9) .
C19 C18 C17 110.3(11) .
C19 C18 C23 125.5(16) .
C17 C18 C23 124.1(16) .
C19 C18 Ir1 71.3(6) .
C17 C18 Ir1 73.0(6) .
C23 C18 Ir1 125.4(10) .
C18 C19 C15 112.4(11) .
C18 C19 C24 130.1(14) .
C15 C19 C24 117.4(13) .
C18 C19 Ir1 74.1(7) .
C15 C19 Ir1 71.2(5) .
C24 C19 Ir1 125.4(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N1 2.080(6) .
Ir1 B2 2.115(9) .
Ir1 O1 2.128(6) .
Ir1 C19 2.164(10) .
Ir1 C15 2.171(8) .
Ir1 C18 2.198(10) .
Ir1 C16 2.217(10) .
Ir1 C17 2.232(10) .
N1 C13 1.335(11) .
N1 C14 1.351(11) .
O1 C2 1.295(12) .
O2 C2 1.213(12) .
O3 C4 1.416(12) .
B2 C1 1.762(12) .
B2 B8 1.769(13) .
B2 B7 1.793(12) .
B2 B3 1.794(13) .
B2 B6 1.806(13) .
B3 C1 1.723(12) .
B3 B8 1.739(12) .
B3 B9 1.769(13) .
B3 B4 1.790(14) .
B4 C1 1.706(12) .
B4 B9 1.751(14) .
B4 B10 1.760(15) .
B4 B5 1.763(15) .
B5 C1 1.697(13) .
B5 B10 1.764(15) .
B5 B11 1.776(14) .
B5 B6 1.796(13) .
B6 C1 1.723(12) .
B6 B7 1.733(13) .
B6 B11 1.738(14) .
B7 C3 1.725(12) .
B7 B8 1.759(13) .
B7 B11 1.798(13) .
B8 C3 1.726(12) .
B8 B9 1.794(13) .
B9 C3 1.731(12) .
B9 B10 1.757(14) .
B10 C3 1.740(13) .
B10 B11 1.788(15) .
B11 C3 1.736(13) .
C1 C2 1.510(12) .
C3 C4 1.592(11) .
C4 C5 1.526(14) .
C4 C9 1.527(13) .
C5 C6 1.524(15) .
C6 C7 1.576(17) .
C7 C8 1.52(4) .
C9 C10 1.515(15) .
C10 C11 1.476(19) .
C11 C12 1.493(19) .
C13 C14 1.397(13) 2_577
C14 C13 1.397(13) 2_577
C15 C19 1.419(16) .
C15 C16 1.477(19) .
C15 C20 1.517(15) .
C16 C21 1.452(18) .
C16 C17 1.464(19) .
C17 C18 1.39(2) .
C17 C22 1.557(19) .
C18 C19 1.30(2) .
C18 C23 1.532(19) .
C19 C24 1.60(2) .
C25 O4 1.40(2) .
