Monocarborane-stabilized iodonium salts enable regioselective B12-iodination of [CB<sub>11</sub>H<sub>12</sub>]<sup/>.
Jiang, Chennuo; Chen, Lianyu; Jin, Yujie; Liu, Jiyong; Zhang, Kang; Duttwyler, Simon; Dalton transactions (Cambridge, England : 2003) 55 (2026) 1109–1113; doi:10.1039/d5dt02721g

data_7720512
_publ_section_title
;
 Monocarborane-stabilized iodonium salts enable regioselective
 B12-iodination of [CB<sub>11</sub>H<sub>12</sub>]<sup/>.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1109
_journal_page_last               1113
_journal_paper_doi               10.1039/d5dt02721g
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C14 H20 I N4, C H6 B11 Cl6'
_chemical_formula_sum            'C15 H26 B11 Cl6 I N4'
_chemical_formula_weight         720.91
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-08
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-07-14 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                92.857(2)
_cell_angle_beta                 101.150(2)
_cell_angle_gamma                106.677(2)
_cell_formula_units_Z            12
_cell_length_a                   15.3144(8)
_cell_length_b                   19.2591(11)
_cell_length_c                   32.6030(19)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.495
_cell_measurement_theta_min      3.200
_cell_volume                     8980.7(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III M28'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON III'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            152420
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.737
_diffrn_reflns_theta_min         2.097
_diffrn_source                   'liquid Metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.24957869999999996
_diffrn_source_type              'Bruker Excillum Metaljet D2+'
_diffrn_source_voltage           69.91
_exptl_absorpt_coefficient_mu    9.227
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0986 before and 0.0719 after correction.
The Ratio of minimum to maximum transmission is 0.8605.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       block
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.111
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2469
_refine_ls_number_reflns         40947
_refine_ls_number_restraints     2739
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+29.7425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25436
_reflns_number_total             40947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02721g2.cif
_cod_data_source_block           250404_jcn_39
_cod_database_code               7720512
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.709
_shelx_estimated_absorpt_t_min   0.607
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl7-B38 \\sim Cl7A-B38A
 with sigma of 0.02
 Cl10-B28 \\sim Cl1B-B28A
 with sigma of 0.02
 Cl12-B48 \\sim Cl-B48A
 with sigma of 0.02
 Cl9-B15 \\sim Cl9A-B15A
 with sigma of 0.02
 Cl11-B53 \\sim Cl1A-B53A
 with sigma of 0.02
 Cl8-B55 \\sim Cl8A-B55A
 with sigma of 0.02
 Cl7-B48 \\sim Cl7A-B48A
 with sigma of 0.04
 Cl7-B53 \\sim Cl7A-B53A
 with sigma of 0.04
 Cl7-B55 \\sim Cl7A-B55A
 with sigma of 0.04
 Cl7-B64 \\sim Cl7A-B64A
 with sigma of 0.04
 Cl7-B65 \\sim Cl7A-B65A
 with sigma of 0.04
 Cl10-B15 \\sim Cl1B-B15A
 with sigma of 0.04
 Cl10-B48 \\sim Cl1B-B48A
 with sigma of 0.04
 Cl10-B53 \\sim Cl1B-B53A
 with sigma of 0.04
 Cl10-B57 \\sim Cl1B-B57A
 with sigma of 0.04
 Cl10-B58 \\sim Cl1B-B58A
 with sigma of 0.04
 Cl12-B15 \\sim Cl-B15A
 with sigma of 0.04
 Cl12-B28 \\sim Cl-B28A
 with sigma of 0.04
 Cl12-B38 \\sim Cl-B38A
 with sigma of 0.04
 Cl12-B53 \\sim Cl-B53A
 with sigma of 0.04
 Cl12-B55 \\sim Cl-B55A
 with sigma of 0.04
 Cl9-B28 \\sim Cl9A-B28A
 with sigma of 0.04
 Cl9-B48 \\sim Cl9A-B48A
 with sigma of 0.04
 Cl9-B55 \\sim Cl9A-B55A
 with sigma of 0.04
 Cl9-B58 \\sim Cl9A-B58A
 with sigma of 0.04
 Cl9-B63 \\sim Cl9A-B63A
 with sigma of 0.04
 Cl11-B28 \\sim Cl1A-B28A
 with sigma of 0.04
 Cl11-B38 \\sim Cl1A-B38A
 with sigma of 0.04
 Cl11-B48 \\sim Cl1A-B48A
 with sigma of 0.04
 Cl11-B57 \\sim Cl1A-B57A
 with sigma of 0.04
 Cl11-B64 \\sim Cl1A-B64A
 with sigma of 0.04
 Cl8-B15 \\sim Cl8A-B15A
 with sigma of 0.04
 Cl8-B38 \\sim Cl8A-B38A
 with sigma of 0.04
 Cl8-B48 \\sim Cl8A-B48A
 with sigma of 0.04
 Cl8-B63 \\sim Cl8A-B63A
 with sigma of 0.04
 Cl8-B65 \\sim Cl8A-B65A
 with sigma of 0.04
 B15-B28 \\sim B15A-B28A
 with sigma of 0.04
 B15-B38 \\sim B15A-B38A
 with sigma of 0.04
 B15-C89 \\sim B15A-C89A
 with sigma of 0.04
 B15-B48 \\sim B15A-B48A
 with sigma of 0.04
 B15-B53 \\sim B15A-B53A
 with sigma of 0.04
 B15-B55 \\sim B15A-B55A
 with sigma of 0.04
 B15-B57 \\sim B15A-B57A
 with sigma of 0.04
 B15-B58 \\sim B15A-B58A
 with sigma of 0.04
 B15-B63 \\sim B15A-B63A
 with sigma of 0.04
 B15-B65 \\sim B15A-B65A
 with sigma of 0.04
 B28-B38 \\sim B28A-B38A
 with sigma of 0.04
 B28-C89 \\sim B28A-C89A
 with sigma of 0.04
 B28-B48 \\sim B28A-B48A
 with sigma of 0.04
 B28-B53 \\sim B28A-B53A
 with sigma of 0.04
 B28-B55 \\sim B28A-B55A
 with sigma of 0.04
 B28-B57 \\sim B28A-B57A
 with sigma of 0.04
 B28-B58 \\sim B28A-B58A
 with sigma of 0.04
 B28-B63 \\sim B28A-B63A
 with sigma of 0.04
 B28-B64 \\sim B28A-B64A
 with sigma of 0.04
 B38-C89 \\sim B38A-C89A
 with sigma of 0.04
 B38-B48 \\sim B38A-B48A
 with sigma of 0.04
 B38-B53 \\sim B38A-B53A
 with sigma of 0.04
 B38-B55 \\sim B38A-B55A
 with sigma of 0.04
 B38-B57 \\sim B38A-B57A
 with sigma of 0.04
 B38-B63 \\sim B38A-B63A
 with sigma of 0.04
 B38-B64 \\sim B38A-B64A
 with sigma of 0.04
 B38-B65 \\sim B38A-B65A
 with sigma of 0.04
 C89-B53 \\sim C89A-B53A
 with sigma of 0.04
 C89-B55 \\sim C89A-B55A
 with sigma of 0.04
 C89-B57 \\sim C89A-B57A
 with sigma of 0.04
 C89-B58 \\sim C89A-B58A
 with sigma of 0.04
 C89-B63 \\sim C89A-B63A
 with sigma of 0.04
 C89-B64 \\sim C89A-B64A
 with sigma of 0.04
 C89-B65 \\sim C89A-B65A
 with sigma of 0.04
 B48-B53 \\sim B48A-B53A
 with sigma of 0.04
 B48-B55 \\sim B48A-B55A
 with sigma of 0.04
 B48-B57 \\sim B48A-B57A
 with sigma of 0.04
 B48-B58 \\sim B48A-B58A
 with sigma of 0.04
 B48-B63 \\sim B48A-B63A
 with sigma of 0.04
 B48-B64 \\sim B48A-B64A
 with sigma of 0.04
 B48-B65 \\sim B48A-B65A
 with sigma of 0.04
 B53-B55 \\sim B53A-B55A
 with sigma of 0.04
 B53-B57 \\sim B53A-B57A
 with sigma of 0.04
 B53-B58 \\sim B53A-B58A
 with sigma of 0.04
 B53-B64 \\sim B53A-B64A
 with sigma of 0.04
 B53-B65 \\sim B53A-B65A
 with sigma of 0.04
 B55-B58 \\sim B55A-B58A
 with sigma of 0.04
 B55-B63 \\sim B55A-B63A
 with sigma of 0.04
 B55-B64 \\sim B55A-B64A
 with sigma of 0.04
 B55-B65 \\sim B55A-B65A
 with sigma of 0.04
 B57-B58 \\sim B57A-B58A
 with sigma of 0.04
 B57-B63 \\sim B57A-B63A
 with sigma of 0.04
 B57-B64 \\sim B57A-B64A
 with sigma of 0.04
 B57-B65 \\sim B57A-B65A
 with sigma of 0.04
 B58-B63 \\sim B58A-B63A
 with sigma of 0.04
 B58-B64 \\sim B58A-B64A
 with sigma of 0.04
 B58-B65 \\sim B58A-B65A
 with sigma of 0.04
 B63-B64 \\sim B63A-B64A
 with sigma of 0.04
 B63-B65 \\sim B63A-B65A
 with sigma of 0.04
 B64-B65 \\sim B64A-B65A
 with sigma of 0.04
 Cl23-B50 \\sim Cl37-B50A
 with sigma of 0.02
 Cl22-B45 \\sim Cl1D-B45A
 with sigma of 0.02
 Cl24-B39 \\sim Cl1C-B39A
 with sigma of 0.02
 Cl21-B54 \\sim Cl1G-B54A
 with sigma of 0.02
 Cl20-B49 \\sim Cl1F-B49A
 with sigma of 0.02
 Cl19-B52 \\sim Cl1E-B52A
 with sigma of 0.02
 Cl23-B39 \\sim Cl37-B39A
 with sigma of 0.04
 Cl23-B45 \\sim Cl37-B45A
 with sigma of 0.04
 Cl23-B52 \\sim Cl37-B52A
 with sigma of 0.04
 Cl23-B66 \\sim Cl37-B66A
 with sigma of 0.04
 Cl22-B1 \\sim Cl1D-B1A
 with sigma of 0.04
 Cl22-B39 \\sim Cl1D-B39A
 with sigma of 0.04
 Cl22-B50 \\sim Cl1D-B50A
 with sigma of 0.04
 Cl22-B54 \\sim Cl1D-B54A
 with sigma of 0.04
 Cl22-B62 \\sim Cl1D-B62A
 with sigma of 0.04
 Cl24-B45 \\sim Cl1C-B45A
 with sigma of 0.04
 Cl24-B49 \\sim Cl1C-B49A
 with sigma of 0.04
 Cl24-B50 \\sim Cl1C-B50A
 with sigma of 0.04
 Cl24-B52 \\sim Cl1C-B52A
 with sigma of 0.04
 Cl24-B54 \\sim Cl1C-B54A
 with sigma of 0.04
 Cl21-B39 \\sim Cl1G-B39A
 with sigma of 0.04
 Cl21-B45 \\sim Cl1G-B45A
 with sigma of 0.04
 Cl21-B49 \\sim Cl1G-B49A
 with sigma of 0.04
 Cl21-B61 \\sim Cl1G-B61A
 with sigma of 0.04
 Cl21-B62 \\sim Cl1G-B62A
 with sigma of 0.04
 Cl20-B39 \\sim Cl1F-B39A
 with sigma of 0.04
 Cl20-B52 \\sim Cl1F-B52A
 with sigma of 0.04
 Cl20-B54 \\sim Cl1F-B54A
 with sigma of 0.04
 Cl20-B60 \\sim Cl1F-B60A
 with sigma of 0.04
 Cl20-B61 \\sim Cl1F-B61A
 with sigma of 0.04
 Cl19-B39 \\sim Cl1E-B39A
 with sigma of 0.04
 Cl19-B49 \\sim Cl1E-B49A
 with sigma of 0.04
 Cl19-B50 \\sim Cl1E-B50A
 with sigma of 0.04
 Cl19-B60 \\sim Cl1E-B60A
 with sigma of 0.04
 Cl19-B66 \\sim Cl1E-B66A
 with sigma of 0.04
 B1-B39 \\sim B1A-B39A
 with sigma of 0.04
 B1-C88 \\sim B1A-C88A
 with sigma of 0.04
 B1-B45 \\sim B1A-B45A
 with sigma of 0.04
 B1-B50 \\sim B1A-B50A
 with sigma of 0.04
 B1-B52 \\sim B1A-B52A
 with sigma of 0.04
 B1-B54 \\sim B1A-B54A
 with sigma of 0.04
 B1-B60 \\sim B1A-B60A
 with sigma of 0.04
 B1-B61 \\sim B1A-B61A
 with sigma of 0.04
 B1-B62 \\sim B1A-B62A
 with sigma of 0.04
 B1-B66 \\sim B1A-B66A
 with sigma of 0.04
 B39-B45 \\sim B39A-B45A
 with sigma of 0.04
 B39-B49 \\sim B39A-B49A
 with sigma of 0.04
 B39-B50 \\sim B39A-B50A
 with sigma of 0.04
 B39-B52 \\sim B39A-B52A
 with sigma of 0.04
 B39-B54 \\sim B39A-B54A
 with sigma of 0.04
 B39-B60 \\sim B39A-B60A
 with sigma of 0.04
 B39-B61 \\sim B39A-B61A
 with sigma of 0.04
 B39-B62 \\sim B39A-B62A
 with sigma of 0.04
 B39-B66 \\sim B39A-B66A
 with sigma of 0.04
 C88-B45 \\sim C88A-B45A
 with sigma of 0.04
 C88-B49 \\sim C88A-B49A
 with sigma of 0.04
 C88-B50 \\sim C88A-B50A
 with sigma of 0.04
 C88-B52 \\sim C88A-B52A
 with sigma of 0.04
 C88-B54 \\sim C88A-B54A
 with sigma of 0.04
 C88-B60 \\sim C88A-B60A
 with sigma of 0.04
 C88-B61 \\sim C88A-B61A
 with sigma of 0.04
 C88-B62 \\sim C88A-B62A
 with sigma of 0.04
 C88-B66 \\sim C88A-B66A
 with sigma of 0.04
 B45-B49 \\sim B45A-B49A
 with sigma of 0.04
 B45-B50 \\sim B45A-B50A
 with sigma of 0.04
 B45-B52 \\sim B45A-B52A
 with sigma of 0.04
 B45-B54 \\sim B45A-B54A
 with sigma of 0.04
 B45-B61 \\sim B45A-B61A
 with sigma of 0.04
 B45-B62 \\sim B45A-B62A
 with sigma of 0.04
 B45-B66 \\sim B45A-B66A
 with sigma of 0.04
 B49-B50 \\sim B49A-B50A
 with sigma of 0.04
 B49-B52 \\sim B49A-B52A
 with sigma of 0.04
 B49-B54 \\sim B49A-B54A
 with sigma of 0.04
 B49-B60 \\sim B49A-B60A
 with sigma of 0.04
 B49-B61 \\sim B49A-B61A
 with sigma of 0.04
 B49-B62 \\sim B49A-B62A
 with sigma of 0.04
 B49-B66 \\sim B49A-B66A
 with sigma of 0.04
 B50-B52 \\sim B50A-B52A
 with sigma of 0.04
 B50-B54 \\sim B50A-B54A
 with sigma of 0.04
 B50-B60 \\sim B50A-B60A
 with sigma of 0.04
 B50-B62 \\sim B50A-B62A
 with sigma of 0.04
 B50-B66 \\sim B50A-B66A
 with sigma of 0.04
 B52-B54 \\sim B52A-B54A
 with sigma of 0.04
 B52-B60 \\sim B52A-B60A
 with sigma of 0.04
 B52-B61 \\sim B52A-B61A
 with sigma of 0.04
 B52-B66 \\sim B52A-B66A
 with sigma of 0.04
 B54-B60 \\sim B54A-B60A
 with sigma of 0.04
 B54-B61 \\sim B54A-B61A
 with sigma of 0.04
 B54-B62 \\sim B54A-B62A
 with sigma of 0.04
 B60-B61 \\sim B60A-B61A
 with sigma of 0.04
 B60-B62 \\sim B60A-B62A
 with sigma of 0.04
 B60-B66 \\sim B60A-B66A
 with sigma of 0.04
 B61-B62 \\sim B61A-B62A
 with sigma of 0.04
 B61-B66 \\sim B61A-B66A
 with sigma of 0.04
 B62-B66 \\sim B62A-B66A
 with sigma of 0.04
 Cl13-B4 \\sim Cl1H-B4A
 with sigma of 0.02
 Cl14-B6 \\sim Cl1I-B6A
 with sigma of 0.02
 Cl15-B20 \\sim Cl38-B20A
 with sigma of 0.02
 Cl16-B17 \\sim Cl1L-B17A
 with sigma of 0.02
 Cl17-B16 \\sim Cl1K-B16A
 with sigma of 0.02
 Cl18-B7 \\sim Cl1J-B7A
 with sigma of 0.02
 Cl13-B6 \\sim Cl1H-B6A
 with sigma of 0.04
 Cl13-B7 \\sim Cl1H-B7A
 with sigma of 0.04
 Cl13-B16 \\sim Cl1H-B16A
 with sigma of 0.04
 Cl13-B22 \\sim Cl1H-B22A
 with sigma of 0.04
 Cl13-B35 \\sim Cl1H-B35A
 with sigma of 0.04
 Cl14-B4 \\sim Cl1I-B4A
 with sigma of 0.04
 Cl14-B7 \\sim Cl1I-B7A
 with sigma of 0.04
 Cl14-B20 \\sim Cl1I-B20A
 with sigma of 0.04
 Cl14-B29 \\sim Cl1I-B29A
 with sigma of 0.04
 Cl14-B35 \\sim Cl1I-B35A
 with sigma of 0.04
 Cl15-B6 \\sim Cl38-B6A
 with sigma of 0.04
 Cl15-B7 \\sim Cl38-B7A
 with sigma of 0.04
 Cl15-B17 \\sim Cl38-B17A
 with sigma of 0.04
 Cl15-B23 \\sim Cl38-B23A
 with sigma of 0.04
 Cl15-B29 \\sim Cl38-B29A
 with sigma of 0.04
 Cl16-B7 \\sim Cl1L-B7A
 with sigma of 0.04
 Cl16-B10 \\sim Cl1L-B10A
 with sigma of 0.04
 Cl16-B16 \\sim Cl1L-B16A
 with sigma of 0.04
 Cl16-B20 \\sim Cl1L-B20A
 with sigma of 0.04
 Cl16-B23 \\sim Cl1L-B23A
 with sigma of 0.04
 Cl17-B4 \\sim Cl1K-B4A
 with sigma of 0.04
 Cl17-B7 \\sim Cl1K-B7A
 with sigma of 0.04
 Cl17-B10 \\sim Cl1K-B10A
 with sigma of 0.04
 Cl17-B17 \\sim Cl1K-B17A
 with sigma of 0.04
 Cl17-B22 \\sim Cl1K-B22A
 with sigma of 0.04
 Cl18-B4 \\sim Cl1J-B4A
 with sigma of 0.04
 Cl18-B6 \\sim Cl1J-B6A
 with sigma of 0.04
 Cl18-B16 \\sim Cl1J-B16A
 with sigma of 0.04
 Cl18-B17 \\sim Cl1J-B17A
 with sigma of 0.04
 Cl18-B20 \\sim Cl1J-B20A
 with sigma of 0.04
 C64-B4 \\sim C64A-B4A
 with sigma of 0.04
 C64-B6 \\sim C64A-B6A
 with sigma of 0.04
 C64-B10 \\sim C64A-B10A
 with sigma of 0.04
 C64-B16 \\sim C64A-B16A
 with sigma of 0.04
 C64-B17 \\sim C64A-B17A
 with sigma of 0.04
 C64-B20 \\sim C64A-B20A
 with sigma of 0.04
 C64-B22 \\sim C64A-B22A
 with sigma of 0.04
 C64-B23 \\sim C64A-B23A
 with sigma of 0.04
 C64-B29 \\sim C64A-B29A
 with sigma of 0.04
 C64-B35 \\sim C64A-B35A
 with sigma of 0.04
 B4-B6 \\sim B4A-B6A
 with sigma of 0.04
 B4-B7 \\sim B4A-B7A
 with sigma of 0.04
 B4-B10 \\sim B4A-B10A
 with sigma of 0.04
 B4-B16 \\sim B4A-B16A
 with sigma of 0.04
 B4-B17 \\sim B4A-B17A
 with sigma of 0.04
 B4-B20 \\sim B4A-B20A
 with sigma of 0.04
 B4-B22 \\sim B4A-B22A
 with sigma of 0.04
 B4-B29 \\sim B4A-B29A
 with sigma of 0.04
 B4-B35 \\sim B4A-B35A
 with sigma of 0.04
 B6-B7 \\sim B6A-B7A
 with sigma of 0.04
 B6-B16 \\sim B6A-B16A
 with sigma of 0.04
 B6-B17 \\sim B6A-B17A
 with sigma of 0.04
 B6-B20 \\sim B6A-B20A
 with sigma of 0.04
 B6-B22 \\sim B6A-B22A
 with sigma of 0.04
 B6-B23 \\sim B6A-B23A
 with sigma of 0.04
 B6-B29 \\sim B6A-B29A
 with sigma of 0.04
 B6-B35 \\sim B6A-B35A
 with sigma of 0.04
 B7-B10 \\sim B7A-B10A
 with sigma of 0.04
 B7-B16 \\sim B7A-B16A
 with sigma of 0.04
 B7-B17 \\sim B7A-B17A
 with sigma of 0.04
 B7-B20 \\sim B7A-B20A
 with sigma of 0.04
 B7-B22 \\sim B7A-B22A
 with sigma of 0.04
 B7-B23 \\sim B7A-B23A
 with sigma of 0.04
 B7-B29 \\sim B7A-B29A
 with sigma of 0.04
 B7-B35 \\sim B7A-B35A
 with sigma of 0.04
 B10-B16 \\sim B10A-B16A
 with sigma of 0.04
 B10-B17 \\sim B10A-B17A
 with sigma of 0.04
 B10-B20 \\sim B10A-B20A
 with sigma of 0.04
 B10-B22 \\sim B10A-B22A
 with sigma of 0.04
 B10-B23 \\sim B10A-B23A
 with sigma of 0.04
 B10-B29 \\sim B10A-B29A
 with sigma of 0.04
 B10-B35 \\sim B10A-B35A
 with sigma of 0.04
 B16-B17 \\sim B16A-B17A
 with sigma of 0.04
 B16-B20 \\sim B16A-B20A
 with sigma of 0.04
 B16-B22 \\sim B16A-B22A
 with sigma of 0.04
 B16-B23 \\sim B16A-B23A
 with sigma of 0.04
 B16-B35 \\sim B16A-B35A
 with sigma of 0.04
 B17-B20 \\sim B17A-B20A
 with sigma of 0.04
 B17-B22 \\sim B17A-B22A
 with sigma of 0.04
 B17-B23 \\sim B17A-B23A
 with sigma of 0.04
 B17-B29 \\sim B17A-B29A
 with sigma of 0.04
 B20-B23 \\sim B20A-B23A
 with sigma of 0.04
 B20-B29 \\sim B20A-B29A
 with sigma of 0.04
 B20-B35 \\sim B20A-B35A
 with sigma of 0.04
 B22-B23 \\sim B22A-B23A
 with sigma of 0.04
 B22-B29 \\sim B22A-B29A
 with sigma of 0.04
 B22-B35 \\sim B22A-B35A
 with sigma of 0.04
 B23-B29 \\sim B23A-B29A
 with sigma of 0.04
 B23-B35 \\sim B23A-B35A
 with sigma of 0.04
 B29-B35 \\sim B29A-B35A
 with sigma of 0.04
 I3-N9 \\sim I3A-N9
 with sigma of 0.02
 I3-N11 \\sim I3A-N11
 with sigma of 0.02
 I1-N1 \\sim I1A-N1
 with sigma of 0.02
 I1-N3 \\sim I1A-N3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl7 \\sim Cl8 \\sim Cl9 \\sim Cl10 \\sim Cl11 \\sim Cl12 \\sim C89 \\sim B15
\\sim B28 \\sim B38 \\sim B48 \\sim B53 \\sim B55 \\sim B57 \\sim B58 \\sim B63
\\sim B64 \\sim B65 \\sim Cl \\sim Cl1A \\sim Cl1B \\sim Cl7A \\sim Cl8A \\sim
Cl9A \\sim C89A \\sim B15A \\sim B28A \\sim B38A \\sim B48A \\sim B53A \\sim
B55A \\sim B57A \\sim B58A \\sim B63A \\sim B64A \\sim B65A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Cl19 \\sim Cl20 \\sim Cl21 \\sim Cl22 \\sim Cl23 \\sim Cl24 \\sim C88 \\sim B1
\\sim B39 \\sim B45 \\sim B49 \\sim B50 \\sim B52 \\sim B54 \\sim B60 \\sim B61
\\sim B62 \\sim B66 \\sim Cl1C \\sim Cl1D \\sim Cl1E \\sim Cl1F \\sim Cl1G
\\sim Cl37 \\sim C88A \\sim B1A \\sim B39A \\sim B45A \\sim B49A \\sim B50A
\\sim B52A \\sim B54A \\sim B60A \\sim B61A \\sim B62A \\sim B66A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C64 \\sim Cl13 \\sim B4 \\sim B6 \\sim B7 \\sim B16 \\sim B22 \\sim B35 \\sim
Cl14 \\sim B20 \\sim B29 \\sim Cl18 \\sim B17 \\sim Cl17 \\sim B10 \\sim Cl15
\\sim B23 \\sim Cl16 \\sim Cl1H \\sim Cl38 \\sim B20A \\sim B6A \\sim B7A \\sim
B29A \\sim B17A \\sim B23A \\sim B4A \\sim B35A \\sim Cl1I \\sim B16A \\sim
Cl1J \\sim C64A \\sim B10A \\sim Cl1L \\sim B22A \\sim Cl1K: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(B64A) \\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(Cl7A) \\sim Ueq,
Uanis(Cl8A) \\sim Ueq, Uanis(Cl) \\sim Ueq, Uanis(Cl9A) \\sim Ueq, Uanis(Cl1B)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Cl1A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Cl11) = Uanis(Cl1A)
Uanis(Cl23) = Uanis(Cl1E)
Uanis(Cl14) = Uanis(Cl38)
Uanis(Cl15) = Uanis(Cl1I)
Uanis(Cl16) = Uanis(Cl1H)
Uanis(Cl17) = Uanis(Cl1K)
Uanis(Cl13) = Uanis(Cl1L)
Uanis(Cl18) = Uanis(Cl1I)
Uanis(Cl16) = Uanis(Cl1J)
Uanis(I3) = Uanis(I3A)
Uanis(I1) = Uanis(I1A)
4. Others
 Sof(Cl)=Sof(Cl1A)=Sof(Cl1B)=Sof(Cl7A)=Sof(Cl8A)=Sof(Cl9A)=Sof(C89A)=Sof(H89A)=
 Sof(B15A)=Sof(B28A)=Sof(B38A)=Sof(B48A)=Sof(B53A)=Sof(B55A)=Sof(B57A)=
 Sof(H57B)=Sof(B58A)=Sof(H58B)=Sof(B63A)=Sof(H63D)=Sof(B64A)=Sof(H64B)=
 Sof(B65A)=Sof(H65D)=1-FVAR(1)
 Sof(Cl7)=Sof(Cl8)=Sof(Cl9)=Sof(Cl10)=Sof(Cl11)=Sof(Cl12)=Sof(C89)=Sof(H89)=
 Sof(B15)=Sof(B28)=Sof(B38)=Sof(B48)=Sof(B53)=Sof(B55)=Sof(B57)=Sof(H57A)=
 Sof(B58)=Sof(H58A)=Sof(B63)=Sof(H63)=Sof(B64)=Sof(H64A)=Sof(B65)=Sof(H65)=
 FVAR(1)
 Sof(Cl1C)=Sof(Cl1D)=Sof(Cl1E)=Sof(Cl1F)=Sof(Cl1G)=Sof(Cl37)=Sof(C88A)=
 Sof(H88A)=Sof(B1A)=Sof(H1A)=Sof(B39A)=Sof(B45A)=Sof(B49A)=Sof(B50A)=Sof(B52A)=
 Sof(B54A)=Sof(B60A)=Sof(H60D)=Sof(B61A)=Sof(H61B)=Sof(B62A)=Sof(H62D)=
 Sof(B66A)=Sof(H66B)=1-FVAR(2)
 Sof(Cl19)=Sof(Cl20)=Sof(Cl21)=Sof(Cl22)=Sof(Cl23)=Sof(Cl24)=Sof(C88)=Sof(H88)=
 Sof(B1)=Sof(H1)=Sof(B39)=Sof(B45)=Sof(B49)=Sof(B50)=Sof(B52)=Sof(B54)=Sof(B60)=
 Sof(H60)=Sof(B61)=Sof(H61A)=Sof(B62)=Sof(H62)=Sof(B66)=Sof(H66A)=FVAR(2)
 Sof(Cl38)=Sof(Cl1H)=Sof(B4A)=Sof(B6A)=Sof(B7A)=Sof(B16A)=Sof(B22A)=Sof(H22B)=
 Sof(B35A)=Sof(H35A)=Sof(Cl1I)=Sof(B20A)=Sof(B29A)=Sof(H29B)=Sof(Cl1J)=
 Sof(B17A)=Sof(Cl1K)=Sof(B10A)=Sof(H10A)=Sof(C64A)=Sof(H64C)=Sof(B23A)=
 Sof(H23B)=Sof(Cl1L)=1-FVAR(3)
 Sof(Cl13)=Sof(Cl14)=Sof(Cl15)=Sof(Cl16)=Sof(Cl17)=Sof(Cl18)=Sof(C64)=Sof(H64)=
 Sof(B4)=Sof(B6)=Sof(B7)=Sof(B10)=Sof(H10)=Sof(B16)=Sof(B17)=Sof(B20)=Sof(B22)=
 Sof(H22A)=Sof(B23)=Sof(H23A)=Sof(B29)=Sof(H29A)=Sof(B35)=Sof(H35)=FVAR(3)
 Sof(I3A)=1-FVAR(4)
 Sof(I3)=FVAR(4)
 Sof(I1A)=1-FVAR(5)
 Sof(I1)=FVAR(5)
5.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C30(H30), C36(H36), C44(H44), C48(H48), C53(H53),
 C57(H57), C5(H5), C7(H7), C19(H19), C21(H21), C22(H22), C26(H26), C29(H29),
 C45(H45), C28(H28), C40(H40), C43(H43), C46(H46), C51(H51), C58(H58), C59(H59),
  C61(H61), C6(H6), C9(H9), C12(H12), C16(H16), C27(H27), C32(H32), C38(H38),
 C52(H52), C23(H23), C34(H34), C37(H37), C39(H39), C42(H42), C47(H47), C49(H49),
  C66(H66), C8(H8), C33(H33), C50(H50), C70(H70), C17(H17), C25(H25), C31(H31A),
  C35(H35B)
5.b Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,
 H82C), C56(H56A,H56B,H56C), C60(H60A,H60B,H60C), C73(H73A,H73B,H73C), C83(H83A,
 H83B,H83C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C75(H75A,H75B,H75C),
 C78(H78A,H78B,H78C), C55(H55A,H55B,H55C), C63(H63A,H63B,H63C), C74(H74A,H74B,
 H74C), C85(H85A,H85B,H85C), C62(H62A,H62B,H62C), C65(H65A,H65B,H65C), C84(H84A,
 H84B,H84C), C90(H90A,H90B,H90C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C)
5.c Boron cage BH refined with riding coordinates:
 C76(H76), B27(H27A), B30(H30A), B42(H42A), B44(H44A), B59(H59A), C64(H64),
 B10(H10), B22(H22A), B23(H23A), B29(H29A), B35(H35), C77(H77), B21(H21A),
 B40(H40A), B47(H47A), B51(H51A), B56(H56), C69(H69), B11(H11), B14(H14A),
 B24(H24), B31(H31), B37(H37A), C89(H89), B57(H57A), B58(H58A), B63(H63),
 B64(H64A), B65(H65), C88(H88), B1(H1), B60(H60), B61(H61A), B62(H62),
 B66(H66A), C89A(H89A), B57A(H57B), B58A(H58B), B63A(H63D), B64A(H64B),
 B65A(H65D), C88A(H88A), B1A(H1A), B60A(H60D), B61A(H61B), B62A(H62D),
 B66A(H66B), B22A(H22B), B35A(H35A), B29A(H29B), B10A(H10A), C64A(H64C),
 B23A(H23B)
;
_shelx_res_checksum              80573
_shelx_hkl_checksum              73786
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_olex2_submission_special_instructions 'No special instructions were received'