#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:19:56 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/59/7705934.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_7705934
loop_
_publ_author_name
'Yuan, Run-Ze'
'Cui, Peng-Fei'
'Guo, Shu-Ting'
'Jin, Guo-Xin'
_publ_section_title
;
 Regioselective B(3)-H bond activation based on an o-carboranyl
 dithiocarboxylate ligand and its derivatives.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1060
_journal_page_last               1068
_journal_paper_doi               10.1039/d0dt03832f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C13 H26 B10 Cl Ir S2'
_chemical_formula_weight         582.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-11-04 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.2730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3076(4)
_cell_length_b                   13.6172(4)
_cell_length_c                   13.4642(4)
_cell_measurement_reflns_used    9221
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.05
_cell_measurement_theta_min      3.13
_cell_volume                     2224.19(12)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21840
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.058
_diffrn_reflns_theta_min         4.219
_exptl_absorpt_coefficient_mu    9.573
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.022
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.827
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0387P)²+1.5636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3930
_reflns_number_total             4212
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03832f2.cif
_cod_data_source_block           ga_91105ba_a
_cod_depositor_comments
'Adding full bibliography for 7705931--7705941.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705934
_shelx_shelxl_version_number     2016/6
_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   0.817
_shelx_estimated_absorpt_t_max   0.870
loop_
_space_group_symop_operation_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_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 0.43308(2) 0.62067(2) 0.76326(2) 0.03333(8) Uani 1 1 d . . . . .
S1 S 0.29107(9) 0.62994(7) 0.82782(9) 0.0482(2) Uani 1 1 d . . . . .
S2 S 0.30784(8) 0.74528(7) 0.66492(8) 0.0456(2) Uani 1 1 d . . . . .
Cl1 Cl 0.53844(10) 0.73954(8) 0.89492(9) 0.0631(3) Uani 1 1 d . . . . .
C1 C 0.1270(3) 0.7677(3) 0.7166(3) 0.0374(7) Uani 1 1 d . . . . .
C2 C 0.0352(3) 0.7050(3) 0.7434(3) 0.0527(10) Uani 1 1 d . . . . .
B3 B 0.1009(4) 0.8020(4) 0.8265(4) 0.0497(11) Uani 1 1 d . . . . .
H3 H 0.160187 0.794631 0.911928 0.060 Uiso 1 1 calc R U . . .
B4 B 0.1189(5) 0.8897(4) 0.7387(5) 0.0572(13) Uani 1 1 d . . . . .
H4 H 0.189585 0.940265 0.766385 0.069 Uiso 1 1 calc R U . . .
B5 B 0.0631(4) 0.8401(4) 0.6057(4) 0.0520(11) Uani 1 1 d . . . . .
H5 H 0.098234 0.859410 0.547266 0.062 Uiso 1 1 calc R U . . .
B6 B 0.0133(4) 0.7204(4) 0.6089(4) 0.0592(13) Uani 1 1 d . . . . .
H6 H 0.016110 0.661229 0.554413 0.071 Uiso 1 1 calc R U . . .
B7 B -0.0948(4) 0.7313(6) 0.6519(5) 0.084(2) Uani 1 1 d . . . . .
H7 H -0.163457 0.678481 0.624859 0.100 Uiso 1 1 calc R U . . .
B8 B -0.0409(4) 0.7822(6) 0.7851(4) 0.0730(18) Uani 1 1 d . . . . .
H8 H -0.075059 0.762681 0.844296 0.088 Uiso 1 1 calc R U . . .
B9 B 0.0089(6) 0.8998(5) 0.7814(5) 0.0751(18) Uani 1 1 d . . . . .
H9 H 0.007199 0.958027 0.837386 0.090 Uiso 1 1 calc R U . . .
B10 B -0.0151(6) 0.9242(5) 0.6431(5) 0.082(2) Uani 1 1 d . . . . .
H10 H -0.032735 0.998901 0.609153 0.098 Uiso 1 1 calc R U . . .
B11 B -0.0783(5) 0.8193(6) 0.5639(4) 0.081(2) Uani 1 1 d . . . . .
H11 H -0.136696 0.825480 0.477983 0.098 Uiso 1 1 calc R U . . .
B12 B -0.1135(5) 0.8560(6) 0.6713(5) 0.089(2) Uani 1 1 d . . . . .
H12 H -0.195576 0.885738 0.655286 0.107 Uiso 1 1 calc R U . . .
C3 C 0.2331(3) 0.7185(2) 0.7356(3) 0.0365(7) Uani 1 1 d . . . . .
C4 C 0.4499(3) 0.5514(3) 0.6264(3) 0.0457(9) Uani 1 1 d . . . . .
C5 C 0.5568(3) 0.5727(3) 0.7079(3) 0.0389(7) Uani 1 1 d . . . . .
C6 C 0.5709(3) 0.5170(2) 0.8046(3) 0.0365(7) Uani 1 1 d . . . . .
C7 C 0.4726(3) 0.4634(2) 0.7819(3) 0.0415(8) Uani 1 1 d . . . . .
C8 C 0.3951(3) 0.4862(3) 0.6718(3) 0.0455(8) Uani 1 1 d . . . . .
C9 C 0.4003(5) 0.5911(4) 0.5122(4) 0.0742(14) Uani 1 1 d . . . . .
H9A H 0.433227 0.653340 0.510119 0.111 Uiso 1 1 calc R U . . .
H9B H 0.322334 0.599257 0.489186 0.111 Uiso 1 1 calc R U . . .
H9C H 0.413756 0.545916 0.464192 0.111 Uiso 1 1 calc R U . . .
C10 C 0.6440(4) 0.6334(3) 0.6943(5) 0.0638(14) Uani 1 1 d . . . . .
H10A H 0.694550 0.591179 0.680369 0.096 Uiso 1 1 calc R U . . .
H10B H 0.683166 0.670369 0.759631 0.096 Uiso 1 1 calc R U . . .
H10C H 0.610322 0.677680 0.634147 0.096 Uiso 1 1 calc R U . . .
C11 C 0.6731(3) 0.5156(3) 0.9069(3) 0.0548(10) Uani 1 1 d . . . . .
H11A H 0.660817 0.477497 0.960948 0.082 Uiso 1 1 calc R U . . .
H11B H 0.692606 0.581497 0.932963 0.082 Uiso 1 1 calc R U . . .
H11C H 0.731905 0.486760 0.893051 0.082 Uiso 1 1 calc R U . . .
C12 C 0.4539(5) 0.3932(3) 0.8577(5) 0.0657(13) Uani 1 1 d . . . . .
H12A H 0.476002 0.328495 0.846464 0.099 Uiso 1 1 calc R U . . .
H12B H 0.377155 0.392748 0.843746 0.099 Uiso 1 1 calc R U . . .
H12C H 0.496641 0.413124 0.931564 0.099 Uiso 1 1 calc R U . . .
C13 C 0.2829(4) 0.4409(4) 0.6131(5) 0.0815(16) Uani 1 1 d . . . . .
H13A H 0.288480 0.384904 0.572293 0.122 Uiso 1 1 calc R U . . .
H13B H 0.233807 0.488254 0.564388 0.122 Uiso 1 1 calc R U . . .
H13C H 0.254967 0.420536 0.665195 0.122 Uiso 1 1 calc R U . . .
H2 H 0.063(4) 0.633(3) 0.781(4) 0.059(13) 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 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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
C8 Ir1 C4 38.91(15) . . ?
C8 Ir1 C5 65.11(14) . . ?
C4 Ir1 C5 38.40(14) . . ?
C8 Ir1 C7 38.97(14) . . ?
C4 Ir1 C7 64.40(14) . . ?
C5 Ir1 C7 64.24(13) . . ?
C8 Ir1 C6 64.69(13) . . ?
C4 Ir1 C6 64.37(13) . . ?
C5 Ir1 C6 38.83(13) . . ?
C7 Ir1 C6 37.65(13) . . ?
C8 Ir1 S2 110.20(11) . . ?
C4 Ir1 S2 97.59(10) . . ?
C5 Ir1 S2 118.92(10) . . ?
C7 Ir1 S2 147.62(10) . . ?
C6 Ir1 S2 157.74(9) . . ?
C8 Ir1 Cl1 158.88(10) . . ?
C4 Ir1 Cl1 133.99(11) . . ?
C5 Ir1 Cl1 99.35(10) . . ?
C7 Ir1 Cl1 122.50(10) . . ?
C6 Ir1 Cl1 94.20(9) . . ?
S2 Ir1 Cl1 89.59(4) . . ?
C8 Ir1 S1 102.65(11) . . ?
C4 Ir1 S1 135.12(11) . . ?
C5 Ir1 S1 165.50(10) . . ?
C7 Ir1 S1 101.43(10) . . ?
C6 Ir1 S1 130.18(9) . . ?
S2 Ir1 S1 71.62(3) . . ?
Cl1 Ir1 S1 90.28(4) . . ?
C3 S1 Ir1 87.73(12) . . ?
C3 S2 Ir1 88.38(12) . . ?
C3 C1 C2 117.8(3) . . ?
C3 C1 B5 120.7(3) . . ?
C2 C1 B5 110.2(3) . . ?
C3 C1 B4 122.3(3) . . ?
C2 C1 B4 111.2(3) . . ?
B5 C1 B4 62.7(3) . . ?
C3 C1 B3 119.2(3) . . ?
C2 C1 B3 61.4(3) . . ?
B5 C1 B3 113.2(3) . . ?
B4 C1 B3 62.2(3) . . ?
C3 C1 B6 114.7(3) . . ?
C2 C1 B6 61.3(3) . . ?
B5 C1 B6 62.0(3) . . ?
B4 C1 B6 114.4(3) . . ?
B3 C1 B6 114.0(3) . . ?
C1 C2 B7 111.0(4) . . ?
C1 C2 B8 110.3(4) . . ?
B7 C2 B8 62.9(3) . . ?
C1 C2 B3 61.3(2) . . ?
B7 C2 B3 113.9(4) . . ?
B8 C2 B3 61.7(3) . . ?
C1 C2 B6 61.8(2) . . ?
B7 C2 B6 62.0(3) . . ?
B8 C2 B6 113.8(4) . . ?
B3 C2 B6 114.3(3) . . ?
C1 C2 H2 115(3) . . ?
B7 C2 H2 125(2) . . ?
B8 C2 H2 122(3) . . ?
B3 C2 H2 114(3) . . ?
B6 C2 H2 118(3) . . ?
C1 B3 C2 57.3(2) . . ?
C1 B3 B9 105.7(3) . . ?
C2 B3 B9 105.3(4) . . ?
C1 B3 B8 104.8(3) . . ?
C2 B3 B8 58.8(3) . . ?
B9 B3 B8 59.8(4) . . ?
C1 B3 B4 58.4(2) . . ?
C2 B3 B4 104.9(3) . . ?
B9 B3 B4 61.2(3) . . ?
B8 B3 B4 108.4(4) . . ?
C1 B3 H3 124.4 . . ?
C2 B3 H3 124.4 . . ?
B9 B3 H3 122.2 . . ?
B8 B3 H3 122.2 . . ?
B4 B3 H3 121.8 . . ?
C1 B4 B3 59.4(3) . . ?
C1 B4 B5 58.6(3) . . ?
B3 B4 B5 107.7(4) . . ?
C1 B4 B10 104.4(4) . . ?
B3 B4 B10 107.0(4) . . ?
B5 B4 B10 59.3(3) . . ?
C1 B4 B9 104.6(4) . . ?
B3 B4 B9 58.8(3) . . ?
B5 B4 B9 107.3(4) . . ?
B10 B4 B9 60.1(3) . . ?
C1 B4 H4 124.4 . . ?
B3 B4 H4 121.9 . . ?
B5 B4 H4 121.9 . . ?
B10 B4 H4 122.9 . . ?
B9 B4 H4 122.8 . . ?
C1 B5 B11 105.8(4) . . ?
C1 B5 B10 105.6(3) . . ?
B11 B5 B10 60.8(4) . . ?
C1 B5 B4 58.7(2) . . ?
B11 B5 B4 109.7(4) . . ?
B10 B5 B4 60.8(3) . . ?
C1 B5 B6 60.0(2) . . ?
B11 B5 B6 59.6(3) . . ?
B10 B5 B6 108.8(4) . . ?
B4 B5 B6 109.5(3) . . ?
C1 B5 H5 124.2 . . ?
B11 B5 H5 121.7 . . ?
B10 B5 H5 121.7 . . ?
B4 B5 H5 120.5 . . ?
B6 B5 H5 120.8 . . ?
C2 B6 C1 56.9(2) . . ?
C2 B6 B11 104.5(4) . . ?
C1 B6 B11 104.3(4) . . ?
C2 B6 B7 58.3(3) . . ?
C1 B6 B7 104.1(3) . . ?
B11 B6 B7 60.2(4) . . ?
C2 B6 B5 103.5(3) . . ?
C1 B6 B5 58.0(3) . . ?
B11 B6 B5 59.7(3) . . ?
B7 B6 B5 107.2(4) . . ?
C2 B6 H6 125.0 . . ?
C1 B6 H6 124.9 . . ?
B11 B6 H6 122.9 . . ?
B7 B6 H6 122.4 . . ?
B5 B6 H6 122.9 . . ?
C2 B7 B12 105.1(4) . . ?
C2 B7 B11 105.0(4) . . ?
B12 B7 B11 60.4(4) . . ?
C2 B7 B6 59.7(3) . . ?
B12 B7 B6 108.4(5) . . ?
B11 B7 B6 59.5(3) . . ?
C2 B7 B8 58.8(3) . . ?
B12 B7 B8 59.6(4) . . ?
B11 B7 B8 107.7(5) . . ?
B6 B7 B8 108.6(4) . . ?
C2 B7 H7 124.2 . . ?
B12 B7 H7 122.2 . . ?
B11 B7 H7 122.6 . . ?
B6 B7 H7 121.0 . . ?
B8 B7 H7 121.6 . . ?
C2 B8 B9 105.8(4) . . ?
C2 B8 B12 104.7(4) . . ?
B9 B8 B12 61.8(4) . . ?
C2 B8 B3 59.5(3) . . ?
B9 B8 B3 59.7(3) . . ?
B12 B8 B3 108.9(5) . . ?
C2 B8 B7 58.4(3) . . ?
B9 B8 B7 109.3(4) . . ?
B12 B8 B7 59.5(4) . . ?
B3 B8 B7 108.4(3) . . ?
C2 B8 H8 124.6 . . ?
B9 B8 H8 121.2 . . ?
B12 B8 H8 121.9 . . ?
B3 B8 H8 121.2 . . ?
B7 B8 H8 121.5 . . ?
B3 B9 B8 60.5(3) . . ?
B3 B9 B4 60.0(3) . . ?
B8 B9 B4 108.1(4) . . ?
B3 B9 B10 107.7(4) . . ?
B8 B9 B10 107.0(5) . . ?
B4 B9 B10 59.8(3) . . ?
B3 B9 B12 107.6(5) . . ?
B8 B9 B12 59.4(4) . . ?
B4 B9 B12 107.1(4) . . ?
B10 B9 B12 59.2(4) . . ?
B3 B9 H9 121.5 . . ?
B8 B9 H9 121.8 . . ?
B4 B9 H9 121.8 . . ?
B10 B9 H9 122.3 . . ?
B12 B9 H9 122.5 . . ?
B5 B10 B12 107.3(5) . . ?
B5 B10 B11 59.5(3) . . ?
B12 B10 B11 59.8(4) . . ?
B5 B10 B4 59.9(3) . . ?
B12 B10 B4 108.4(4) . . ?
B11 B10 B4 107.9(4) . . ?
B5 B10 B9 107.7(4) . . ?
B12 B10 B9 60.6(4) . . ?
B11 B10 B9 108.3(5) . . ?
B4 B10 B9 60.0(3) . . ?
B5 B10 H10 122.3 . . ?
B12 B10 H10 121.7 . . ?
B11 B10 H10 121.9 . . ?
B4 B10 H10 121.6 . . ?
B9 B10 H10 121.4 . . ?
B6 B11 B5 60.6(3) . . ?
B6 B11 B7 60.3(3) . . ?
B5 B11 B7 108.0(4) . . ?
B6 B11 B12 108.4(4) . . ?
B5 B11 B12 107.6(4) . . ?
B7 B11 B12 59.5(4) . . ?
B6 B11 B10 108.8(4) . . ?
B5 B11 B10 59.7(3) . . ?
B7 B11 B10 107.6(4) . . ?
B12 B11 B10 60.0(4) . . ?
B6 B11 H11 120.9 . . ?
B5 B11 H11 121.8 . . ?
B7 B11 H11 122.0 . . ?
B12 B11 H11 121.9 . . ?
B10 B11 H11 121.7 . . ?
B7 B12 B8 60.9(4) . . ?
B7 B12 B11 60.1(4) . . ?
B8 B12 B11 108.5(4) . . ?
B7 B12 B10 108.3(4) . . ?
B8 B12 B10 107.4(4) . . ?
B11 B12 B10 60.2(4) . . ?
B7 B12 B9 108.0(4) . . ?
B8 B12 B9 58.8(4) . . ?
B11 B12 B9 108.3(4) . . ?
B10 B12 B9 60.2(4) . . ?
B7 B12 H12 121.2 . . ?
B8 B12 H12 121.9 . . ?
B11 B12 H12 121.3 . . ?
B10 B12 H12 121.8 . . ?
B9 B12 H12 122.0 . . ?
C1 C3 S1 124.6(2) . . ?
C1 C3 S2 123.2(2) . . ?
S1 C3 S2 112.23(19) . . ?
C5 C4 C8 108.6(3) . . ?
C5 C4 C9 126.5(4) . . ?
C8 C4 C9 124.9(4) . . ?
C5 C4 Ir1 71.04(19) . . ?
C8 C4 Ir1 70.0(2) . . ?
C9 C4 Ir1 124.0(3) . . ?
C4 C5 C6 107.7(3) . . ?
C4 C5 C10 126.7(4) . . ?
C6 C5 C10 125.3(4) . . ?
C4 C5 Ir1 70.56(19) . . ?
C6 C5 Ir1 71.65(18) . . ?
C10 C5 Ir1 127.8(3) . . ?
C7 C6 C5 107.9(3) . . ?
C7 C6 C11 127.3(3) . . ?
C5 C6 C11 124.8(3) . . ?
C7 C6 Ir1 71.06(19) . . ?
C5 C6 Ir1 69.52(18) . . ?
C11 C6 Ir1 126.4(3) . . ?
C6 C7 C8 108.4(3) . . ?
C6 C7 C12 125.5(4) . . ?
C8 C7 C12 126.0(4) . . ?
C6 C7 Ir1 71.29(19) . . ?
C8 C7 Ir1 68.77(19) . . ?
C12 C7 Ir1 127.2(3) . . ?
C4 C8 C7 107.2(3) . . ?
C4 C8 C13 126.7(4) . . ?
C7 C8 C13 125.8(4) . . ?
C4 C8 Ir1 71.1(2) . . ?
C7 C8 Ir1 72.26(19) . . ?
C13 C8 Ir1 126.8(3) . . ?
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 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 C8 2.148(3) . ?
Ir1 C4 2.163(3) . ?
Ir1 C5 2.169(3) . ?
Ir1 C7 2.194(3) . ?
Ir1 C6 2.197(3) . ?
Ir1 S2 2.3655(9) . ?
Ir1 Cl1 2.3843(10) . ?
Ir1 S1 2.3862(10) . ?
S1 C3 1.674(3) . ?
S2 C3 1.675(3) . ?
C1 C3 1.487(5) . ?
C1 C2 1.647(5) . ?
C1 B5 1.698(5) . ?
C1 B4 1.699(6) . ?
C1 B3 1.717(5) . ?
C1 B6 1.733(6) . ?
C2 B7 1.699(7) . ?
C2 B8 1.706(7) . ?
C2 B3 1.719(7) . ?
C2 B6 1.725(6) . ?
C2 H2 1.09(4) . ?
B3 B9 1.741(7) . ?
B3 B8 1.756(7) . ?
B3 B4 1.764(7) . ?
B3 H3 1.1000 . ?
B4 B5 1.766(8) . ?
B4 B10 1.781(8) . ?
B4 B9 1.785(8) . ?
B4 H4 1.1000 . ?
B5 B11 1.751(8) . ?
B5 B10 1.755(7) . ?
B5 B6 1.767(8) . ?
B5 H5 1.1000 . ?
B6 B11 1.749(8) . ?
B6 B7 1.764(7) . ?
B6 H6 1.1000 . ?
B7 B12 1.751(11) . ?
B7 B11 1.762(10) . ?
B7 B8 1.776(8) . ?
B7 H7 1.1000 . ?
B8 B9 1.743(11) . ?
B8 B12 1.752(9) . ?
B8 H8 1.1000 . ?
B9 B10 1.787(8) . ?
B9 B12 1.795(10) . ?
B9 H9 1.1000 . ?
B10 B12 1.770(11) . ?
B10 B11 1.774(11) . ?
B10 H10 1.1000 . ?
B11 B12 1.766(8) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
C4 C5 1.424(5) . ?
C4 C8 1.436(6) . ?
C4 C9 1.503(6) . ?
C5 C6 1.451(5) . ?
C5 C10 1.496(5) . ?
C6 C7 1.417(5) . ?
C6 C11 1.486(5) . ?
C7 C8 1.449(5) . ?
C7 C12 1.491(5) . ?
C8 C13 1.505(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 B7 -143.5(4) . . . . ?
B5 C1 C2 B7 0.4(5) . . . . ?
B4 C1 C2 B7 67.9(5) . . . . ?
B3 C1 C2 B7 106.5(4) . . . . ?
B6 C1 C2 B7 -39.1(4) . . . . ?
C3 C1 C2 B8 148.7(3) . . . . ?
B5 C1 C2 B8 -67.4(4) . . . . ?
B4 C1 C2 B8 0.2(4) . . . . ?
B3 C1 C2 B8 38.8(3) . . . . ?
B6 C1 C2 B8 -106.9(4) . . . . ?
C3 C1 C2 B3 109.9(3) . . . . ?
B5 C1 C2 B3 -106.1(3) . . . . ?
B4 C1 C2 B3 -38.6(3) . . . . ?
B6 C1 C2 B3 -145.6(3) . . . . ?
C3 C1 C2 B6 -104.4(4) . . . . ?
B5 C1 C2 B6 39.5(3) . . . . ?
B4 C1 C2 B6 107.1(4) . . . . ?
B3 C1 C2 B6 145.6(3) . . . . ?
C3 C1 B3 C2 -107.7(4) . . . . ?
B5 C1 B3 C2 101.2(4) . . . . ?
B4 C1 B3 C2 138.9(4) . . . . ?
B6 C1 B3 C2 32.8(3) . . . . ?
C3 C1 B3 B9 153.9(4) . . . . ?
C2 C1 B3 B9 -98.4(4) . . . . ?
B5 C1 B3 B9 2.8(5) . . . . ?
B4 C1 B3 B9 40.5(4) . . . . ?
B6 C1 B3 B9 -65.5(5) . . . . ?
C3 C1 B3 B8 -143.9(4) . . . . ?
C2 C1 B3 B8 -36.2(4) . . . . ?
B5 C1 B3 B8 65.0(5) . . . . ?
B4 C1 B3 B8 102.7(4) . . . . ?
B6 C1 B3 B8 -3.4(5) . . . . ?
C3 C1 B3 B4 113.4(4) . . . . ?
C2 C1 B3 B4 -138.9(4) . . . . ?
B5 C1 B3 B4 -37.7(4) . . . . ?
B6 C1 B3 B4 -106.1(4) . . . . ?
B7 C2 B3 C1 -101.8(4) . . . . ?
B8 C2 B3 C1 -138.2(4) . . . . ?
B6 C2 B3 C1 -33.1(3) . . . . ?
C1 C2 B3 B9 99.1(4) . . . . ?
B7 C2 B3 B9 -2.7(5) . . . . ?
B8 C2 B3 B9 -39.1(4) . . . . ?
B6 C2 B3 B9 66.0(4) . . . . ?
C1 C2 B3 B8 138.2(4) . . . . ?
B7 C2 B3 B8 36.4(4) . . . . ?
B6 C2 B3 B8 105.1(4) . . . . ?
C1 C2 B3 B4 35.4(3) . . . . ?
B7 C2 B3 B4 -66.4(4) . . . . ?
B8 C2 B3 B4 -102.8(4) . . . . ?
B6 C2 B3 B4 2.3(4) . . . . ?
C3 C1 B4 B3 -108.6(4) . . . . ?
C2 C1 B4 B3 38.3(3) . . . . ?
B5 C1 B4 B3 140.7(4) . . . . ?
B6 C1 B4 B3 105.4(3) . . . . ?
C3 C1 B4 B5 110.6(4) . . . . ?
C2 C1 B4 B5 -102.5(3) . . . . ?
B3 C1 B4 B5 -140.7(4) . . . . ?
B6 C1 B4 B5 -35.4(3) . . . . ?
C3 C1 B4 B10 150.0(4) . . . . ?
C2 C1 B4 B10 -63.2(4) . . . . ?
B5 C1 B4 B10 39.3(3) . . . . ?
B3 C1 B4 B10 -101.4(4) . . . . ?
B6 C1 B4 B10 4.0(5) . . . . ?
C3 C1 B4 B9 -147.7(4) . . . . ?
C2 C1 B4 B9 -0.8(5) . . . . ?
B5 C1 B4 B9 101.6(4) . . . . ?
B3 C1 B4 B9 -39.1(3) . . . . ?
B6 C1 B4 B9 66.3(4) . . . . ?
C2 B3 B4 C1 -34.9(3) . . . . ?
B9 B3 B4 C1 -134.4(4) . . . . ?
B8 B3 B4 C1 -96.5(4) . . . . ?
C1 B3 B4 B5 34.6(3) . . . . ?
C2 B3 B4 B5 -0.3(4) . . . . ?
B9 B3 B4 B5 -99.9(5) . . . . ?
B8 B3 B4 B5 -61.9(4) . . . . ?
C1 B3 B4 B10 97.0(4) . . . . ?
C2 B3 B4 B10 62.1(4) . . . . ?
B9 B3 B4 B10 -37.5(4) . . . . ?
B8 B3 B4 B10 0.5(5) . . . . ?
C1 B3 B4 B9 134.4(4) . . . . ?
C2 B3 B4 B9 99.5(4) . . . . ?
B8 B3 B4 B9 38.0(4) . . . . ?
C3 C1 B5 B11 143.2(4) . . . . ?
C2 C1 B5 B11 0.4(5) . . . . ?
B4 C1 B5 B11 -103.7(4) . . . . ?
B3 C1 B5 B11 -66.2(4) . . . . ?
B6 C1 B5 B11 39.6(4) . . . . ?
C3 C1 B5 B10 -153.4(4) . . . . ?
C2 C1 B5 B10 63.9(5) . . . . ?
B4 C1 B5 B10 -40.3(4) . . . . ?
B3 C1 B5 B10 -2.8(5) . . . . ?
B6 C1 B5 B10 103.1(4) . . . . ?
C3 C1 B5 B4 -113.1(4) . . . . ?
C2 C1 B5 B4 104.1(4) . . . . ?
B3 C1 B5 B4 37.5(4) . . . . ?
B6 C1 B5 B4 143.4(4) . . . . ?
C3 C1 B5 B6 103.5(4) . . . . ?
C2 C1 B5 B6 -39.2(3) . . . . ?
B4 C1 B5 B6 -143.4(4) . . . . ?
B3 C1 B5 B6 -105.8(3) . . . . ?
B3 B4 B5 C1 -34.9(3) . . . . ?
B10 B4 B5 C1 -134.5(4) . . . . ?
B9 B4 B5 C1 -96.8(4) . . . . ?
C1 B4 B5 B11 97.0(4) . . . . ?
B3 B4 B5 B11 62.1(5) . . . . ?
B10 B4 B5 B11 -37.5(4) . . . . ?
B9 B4 B5 B11 0.2(5) . . . . ?
C1 B4 B5 B10 134.5(4) . . . . ?
B3 B4 B5 B10 99.6(5) . . . . ?
B9 B4 B5 B10 37.7(4) . . . . ?
C1 B4 B5 B6 33.3(3) . . . . ?
B3 B4 B5 B6 -1.6(5) . . . . ?
B10 B4 B5 B6 -101.2(4) . . . . ?
B9 B4 B5 B6 -63.5(4) . . . . ?
B7 C2 B6 C1 138.2(4) . . . . ?
B8 C2 B6 C1 101.2(4) . . . . ?
B3 C2 B6 C1 32.9(3) . . . . ?
C1 C2 B6 B11 -97.9(4) . . . . ?
B7 C2 B6 B11 40.3(4) . . . . ?
B8 C2 B6 B11 3.3(5) . . . . ?
B3 C2 B6 B11 -65.0(5) . . . . ?
C1 C2 B6 B7 -138.2(4) . . . . ?
B8 C2 B6 B7 -37.0(5) . . . . ?
B3 C2 B6 B7 -105.3(5) . . . . ?
C1 C2 B6 B5 -36.2(3) . . . . ?
B7 C2 B6 B5 102.0(5) . . . . ?
B8 C2 B6 B5 65.0(4) . . . . ?
B3 C2 B6 B5 -3.3(4) . . . . ?
C3 C1 B6 C2 109.5(3) . . . . ?
B5 C1 B6 C2 -137.4(3) . . . . ?
B4 C1 B6 C2 -101.8(4) . . . . ?
B3 C1 B6 C2 -32.9(3) . . . . ?
C3 C1 B6 B11 -152.4(3) . . . . ?
C2 C1 B6 B11 98.1(4) . . . . ?
B5 C1 B6 B11 -39.4(3) . . . . ?
B4 C1 B6 B11 -3.7(5) . . . . ?
B3 C1 B6 B11 65.2(4) . . . . ?
C3 C1 B6 B7 145.3(4) . . . . ?
C2 C1 B6 B7 35.8(4) . . . . ?
B5 C1 B6 B7 -101.7(4) . . . . ?
B4 C1 B6 B7 -66.0(5) . . . . ?
B3 C1 B6 B7 2.9(5) . . . . ?
C3 C1 B6 B5 -113.0(3) . . . . ?
C2 C1 B6 B5 137.4(3) . . . . ?
B4 C1 B6 B5 35.6(3) . . . . ?
B3 C1 B6 B5 104.6(3) . . . . ?
C1 B5 B6 C2 35.6(3) . . . . ?
B11 B5 B6 C2 -99.0(4) . . . . ?
B10 B5 B6 C2 -61.9(4) . . . . ?
B4 B5 B6 C2 2.9(4) . . . . ?
B11 B5 B6 C1 -134.6(3) . . . . ?
B10 B5 B6 C1 -97.5(4) . . . . ?
B4 B5 B6 C1 -32.8(3) . . . . ?
C1 B5 B6 B11 134.6(3) . . . . ?
B10 B5 B6 B11 37.1(4) . . . . ?
B4 B5 B6 B11 101.9(4) . . . . ?
C1 B5 B6 B7 96.1(3) . . . . ?
B11 B5 B6 B7 -38.5(3) . . . . ?
B10 B5 B6 B7 -1.4(5) . . . . ?
B4 B5 B6 B7 63.4(4) . . . . ?
C1 C2 B7 B12 -63.8(5) . . . . ?
B8 C2 B7 B12 39.0(4) . . . . ?
B3 C2 B7 B12 3.1(5) . . . . ?
B6 C2 B7 B12 -102.8(5) . . . . ?
C1 C2 B7 B11 -1.0(5) . . . . ?
B8 C2 B7 B11 101.8(5) . . . . ?
B3 C2 B7 B11 65.8(5) . . . . ?
B6 C2 B7 B11 -40.1(4) . . . . ?
C1 C2 B7 B6 39.0(4) . . . . ?
B8 C2 B7 B6 141.8(5) . . . . ?
B3 C2 B7 B6 105.9(4) . . . . ?
C1 C2 B7 B8 -102.8(4) . . . . ?
B3 C2 B7 B8 -35.9(4) . . . . ?
B6 C2 B7 B8 -141.8(5) . . . . ?
C1 B6 B7 C2 -35.2(4) . . . . ?
B11 B6 B7 C2 -133.8(4) . . . . ?
B5 B6 B7 C2 -95.6(4) . . . . ?
C2 B6 B7 B12 97.1(4) . . . . ?
C1 B6 B7 B12 61.9(5) . . . . ?
B11 B6 B7 B12 -36.8(4) . . . . ?
B5 B6 B7 B12 1.5(5) . . . . ?
C2 B6 B7 B11 133.8(4) . . . . ?
C1 B6 B7 B11 98.7(4) . . . . ?
B5 B6 B7 B11 38.3(4) . . . . ?
C2 B6 B7 B8 33.9(4) . . . . ?
C1 B6 B7 B8 -1.3(6) . . . . ?
B11 B6 B7 B8 -100.0(6) . . . . ?
B5 B6 B7 B8 -61.7(6) . . . . ?
C1 C2 B8 B9 0.6(5) . . . . ?
B7 C2 B8 B9 -103.3(5) . . . . ?
B3 C2 B8 B9 39.2(4) . . . . ?
B6 C2 B8 B9 -66.7(5) . . . . ?
C1 C2 B8 B12 64.9(5) . . . . ?
B7 C2 B8 B12 -38.9(5) . . . . ?
B3 C2 B8 B12 103.5(5) . . . . ?
B6 C2 B8 B12 -2.3(6) . . . . ?
C1 C2 B8 B3 -38.6(3) . . . . ?
B7 C2 B8 B3 -142.4(4) . . . . ?
B6 C2 B8 B3 -105.8(4) . . . . ?
C1 C2 B8 B7 103.8(4) . . . . ?
B3 C2 B8 B7 142.4(4) . . . . ?
B6 C2 B8 B7 36.6(4) . . . . ?
C1 B3 B8 C2 35.5(3) . . . . ?
B9 B3 B8 C2 135.3(4) . . . . ?
B4 B3 B8 C2 96.6(4) . . . . ?
C1 B3 B8 B9 -99.8(4) . . . . ?
C2 B3 B8 B9 -135.3(4) . . . . ?
B4 B3 B8 B9 -38.6(3) . . . . ?
C1 B3 B8 B12 -60.8(5) . . . . ?
C2 B3 B8 B12 -96.3(4) . . . . ?
B9 B3 B8 B12 38.9(4) . . . . ?
B4 B3 B8 B12 0.3(6) . . . . ?
C1 B3 B8 B7 2.3(6) . . . . ?
C2 B3 B8 B7 -33.2(4) . . . . ?
B9 B3 B8 B7 102.1(5) . . . . ?
B4 B3 B8 B7 63.5(6) . . . . ?
B12 B7 B8 C2 -135.1(4) . . . . ?
B11 B7 B8 C2 -97.2(4) . . . . ?
B6 B7 B8 C2 -34.3(4) . . . . ?
C2 B7 B8 B9 97.1(4) . . . . ?
B12 B7 B8 B9 -38.1(4) . . . . ?
B11 B7 B8 B9 -0.2(5) . . . . ?
B6 B7 B8 B9 62.8(6) . . . . ?
C2 B7 B8 B12 135.1(4) . . . . ?
B11 B7 B8 B12 37.9(4) . . . . ?
B6 B7 B8 B12 100.9(5) . . . . ?
C2 B7 B8 B3 33.6(4) . . . . ?
B12 B7 B8 B3 -101.5(5) . . . . ?
B11 B7 B8 B3 -63.6(6) . . . . ?
B6 B7 B8 B3 -0.7(7) . . . . ?
C1 B3 B9 B8 98.3(4) . . . . ?
C2 B3 B9 B8 38.6(3) . . . . ?
B4 B3 B9 B8 137.5(4) . . . . ?
C1 B3 B9 B4 -39.2(4) . . . . ?
C2 B3 B9 B4 -98.8(4) . . . . ?
B8 B3 B9 B4 -137.5(4) . . . . ?
C1 B3 B9 B10 -1.7(6) . . . . ?
C2 B3 B9 B10 -61.3(6) . . . . ?
B8 B3 B9 B10 -100.0(5) . . . . ?
B4 B3 B9 B10 37.5(5) . . . . ?
C1 B3 B9 B12 60.8(5) . . . . ?
C2 B3 B9 B12 1.1(5) . . . . ?
B8 B3 B9 B12 -37.5(4) . . . . ?
B4 B3 B9 B12 100.0(4) . . . . ?
C2 B8 B9 B3 -39.1(3) . . . . ?
B12 B8 B9 B3 -137.6(4) . . . . ?
B7 B8 B9 B3 -100.5(4) . . . . ?
C2 B8 B9 B4 -1.1(5) . . . . ?
B12 B8 B9 B4 -99.6(4) . . . . ?
B3 B8 B9 B4 38.0(4) . . . . ?
B7 B8 B9 B4 -62.5(5) . . . . ?
C2 B8 B9 B10 62.0(5) . . . . ?
B12 B8 B9 B10 -36.5(4) . . . . ?
B3 B8 B9 B10 101.1(4) . . . . ?
B7 B8 B9 B10 0.6(5) . . . . ?
C2 B8 B9 B12 98.5(4) . . . . ?
B3 B8 B9 B12 137.6(4) . . . . ?
B7 B8 B9 B12 37.1(4) . . . . ?
C1 B4 B9 B3 39.4(3) . . . . ?
B5 B4 B9 B3 100.6(4) . . . . ?
B10 B4 B9 B3 137.8(5) . . . . ?
C1 B4 B9 B8 1.2(5) . . . . ?
B3 B4 B9 B8 -38.2(4) . . . . ?
B5 B4 B9 B8 62.3(5) . . . . ?
B10 B4 B9 B8 99.6(5) . . . . ?
C1 B4 B9 B10 -98.4(5) . . . . ?
B3 B4 B9 B10 -137.8(5) . . . . ?
B5 B4 B9 B10 -37.3(4) . . . . ?
C1 B4 B9 B12 -61.4(5) . . . . ?
B3 B4 B9 B12 -100.8(5) . . . . ?
B5 B4 B9 B12 -0.3(5) . . . . ?
B10 B4 B9 B12 37.0(5) . . . . ?
C1 B5 B10 B12 -62.4(5) . . . . ?
B11 B5 B10 B12 37.3(4) . . . . ?
B4 B5 B10 B12 -101.6(4) . . . . ?
B6 B5 B10 B12 0.7(5) . . . . ?
C1 B5 B10 B11 -99.7(4) . . . . ?
B4 B5 B10 B11 -139.0(4) . . . . ?
B6 B5 B10 B11 -36.6(4) . . . . ?
C1 B5 B10 B4 39.3(4) . . . . ?
B11 B5 B10 B4 139.0(4) . . . . ?
B6 B5 B10 B4 102.3(4) . . . . ?
C1 B5 B10 B9 1.6(6) . . . . ?
B11 B5 B10 B9 101.2(6) . . . . ?
B4 B5 B10 B9 -37.7(5) . . . . ?
B6 B5 B10 B9 64.6(6) . . . . ?
C1 B4 B10 B5 -39.0(3) . . . . ?
B3 B4 B10 B5 -100.9(4) . . . . ?
B9 B4 B10 B5 -137.7(5) . . . . ?
C1 B4 B10 B12 60.8(5) . . . . ?
B3 B4 B10 B12 -1.1(5) . . . . ?
B5 B4 B10 B12 99.7(5) . . . . ?
B9 B4 B10 B12 -38.0(4) . . . . ?
C1 B4 B10 B11 -2.5(5) . . . . ?
B3 B4 B10 B11 -64.4(5) . . . . ?
B5 B4 B10 B11 36.5(4) . . . . ?
B9 B4 B10 B11 -101.2(5) . . . . ?
C1 B4 B10 B9 98.7(4) . . . . ?
B3 B4 B10 B9 36.9(4) . . . . ?
B5 B4 B10 B9 137.7(5) . . . . ?
B3 B9 B10 B5 0.1(7) . . . . ?
B8 B9 B10 B5 -63.7(6) . . . . ?
B4 B9 B10 B5 37.7(4) . . . . ?
B12 B9 B10 B5 -100.3(6) . . . . ?
B3 B9 B10 B12 100.3(5) . . . . ?
B8 B9 B10 B12 36.6(4) . . . . ?
B4 B9 B10 B12 137.9(4) . . . . ?
B3 B9 B10 B11 63.0(6) . . . . ?
B8 B9 B10 B11 -0.8(5) . . . . ?
B4 B9 B10 B11 100.6(4) . . . . ?
B12 B9 B10 B11 -37.4(4) . . . . ?
B3 B9 B10 B4 -37.6(4) . . . . ?
B8 B9 B10 B4 -101.4(4) . . . . ?
B12 B9 B10 B4 -137.9(5) . . . . ?
C2 B6 B11 B5 97.4(4) . . . . ?
C1 B6 B11 B5 38.5(3) . . . . ?
B7 B6 B11 B5 136.7(4) . . . . ?
C2 B6 B11 B7 -39.3(4) . . . . ?
C1 B6 B11 B7 -98.2(4) . . . . ?
B5 B6 B11 B7 -136.7(4) . . . . ?
C2 B6 B11 B12 -2.9(6) . . . . ?
C1 B6 B11 B12 -61.8(6) . . . . ?
B7 B6 B11 B12 36.4(5) . . . . ?
B5 B6 B11 B12 -100.3(5) . . . . ?
C2 B6 B11 B10 60.8(5) . . . . ?
C1 B6 B11 B10 1.9(5) . . . . ?
B7 B6 B11 B10 100.1(4) . . . . ?
B5 B6 B11 B10 -36.6(4) . . . . ?
C1 B5 B11 B6 -39.8(3) . . . . ?
B10 B5 B11 B6 -139.1(4) . . . . ?
B4 B5 B11 B6 -101.6(4) . . . . ?
C1 B5 B11 B7 -1.0(5) . . . . ?
B10 B5 B11 B7 -100.4(5) . . . . ?
B4 B5 B11 B7 -62.9(5) . . . . ?
B6 B5 B11 B7 38.8(4) . . . . ?
C1 B5 B11 B12 61.8(5) . . . . ?
B10 B5 B11 B12 -37.5(4) . . . . ?
B4 B5 B11 B12 0.0(6) . . . . ?
B6 B5 B11 B12 101.6(5) . . . . ?
C1 B5 B11 B10 99.3(4) . . . . ?
B4 B5 B11 B10 37.5(4) . . . . ?
B6 B5 B11 B10 139.1(4) . . . . ?
C2 B7 B11 B6 40.2(4) . . . . ?
B12 B7 B11 B6 139.2(4) . . . . ?
B8 B7 B11 B6 101.6(4) . . . . ?
C2 B7 B11 B5 1.3(6) . . . . ?
B12 B7 B11 B5 100.3(5) . . . . ?
B6 B7 B11 B5 -38.9(4) . . . . ?
B8 B7 B11 B5 62.7(5) . . . . ?
C2 B7 B11 B12 -99.0(5) . . . . ?
B6 B7 B11 B12 -139.2(4) . . . . ?
B8 B7 B11 B12 -37.6(4) . . . . ?
C2 B7 B11 B10 -61.8(5) . . . . ?
B12 B7 B11 B10 37.2(4) . . . . ?
B6 B7 B11 B10 -102.0(4) . . . . ?
B8 B7 B11 B10 -0.3(5) . . . . ?
B5 B10 B11 B6 37.0(3) . . . . ?
B12 B10 B11 B6 -100.9(4) . . . . ?
B4 B10 B11 B6 0.4(5) . . . . ?
B9 B10 B11 B6 -63.2(5) . . . . ?
B12 B10 B11 B5 -137.9(4) . . . . ?
B4 B10 B11 B5 -36.7(4) . . . . ?
B9 B10 B11 B5 -100.2(4) . . . . ?
B5 B10 B11 B7 100.9(4) . . . . ?
B12 B10 B11 B7 -37.0(4) . . . . ?
B4 B10 B11 B7 64.2(5) . . . . ?
B9 B10 B11 B7 0.7(5) . . . . ?
B5 B10 B11 B12 137.9(4) . . . . ?
B4 B10 B11 B12 101.3(4) . . . . ?
B9 B10 B11 B12 37.7(4) . . . . ?
C2 B7 B12 B8 -38.7(4) . . . . ?
B11 B7 B12 B8 -137.6(4) . . . . ?
B6 B7 B12 B8 -101.2(4) . . . . ?
C2 B7 B12 B11 99.0(4) . . . . ?
B6 B7 B12 B11 36.4(4) . . . . ?
B8 B7 B12 B11 137.6(4) . . . . ?
C2 B7 B12 B10 61.5(5) . . . . ?
B11 B7 B12 B10 -37.5(4) . . . . ?
B6 B7 B12 B10 -1.1(5) . . . . ?
B8 B7 B12 B10 100.1(5) . . . . ?
C2 B7 B12 B9 -2.2(5) . . . . ?
B11 B7 B12 B9 -101.2(5) . . . . ?
B6 B7 B12 B9 -64.8(5) . . . . ?
B8 B7 B12 B9 36.5(4) . . . . ?
C2 B8 B12 B7 38.4(4) . . . . ?
B9 B8 B12 B7 138.7(4) . . . . ?
B3 B8 B12 B7 100.7(4) . . . . ?
C2 B8 B12 B11 0.3(7) . . . . ?
B9 B8 B12 B11 100.6(5) . . . . ?
B3 B8 B12 B11 62.7(7) . . . . ?
B7 B8 B12 B11 -38.0(5) . . . . ?
C2 B8 B12 B10 -63.3(6) . . . . ?
B9 B8 B12 B10 37.0(4) . . . . ?
B3 B8 B12 B10 -1.0(6) . . . . ?
B7 B8 B12 B10 -101.7(4) . . . . ?
C2 B8 B12 B9 -100.3(4) . . . . ?
B3 B8 B12 B9 -38.0(4) . . . . ?
B7 B8 B12 B9 -138.7(4) . . . . ?
B6 B11 B12 B7 -36.8(4) . . . . ?
B5 B11 B12 B7 -100.9(5) . . . . ?
B10 B11 B12 B7 -138.2(4) . . . . ?
B6 B11 B12 B8 1.6(7) . . . . ?
B5 B11 B12 B8 -62.5(7) . . . . ?
B7 B11 B12 B8 38.4(5) . . . . ?
B10 B11 B12 B8 -99.9(5) . . . . ?
B6 B11 B12 B10 101.5(5) . . . . ?
B5 B11 B12 B10 37.4(4) . . . . ?
B7 B11 B12 B10 138.2(4) . . . . ?
B6 B11 B12 B9 64.0(7) . . . . ?
B5 B11 B12 B9 -0.2(7) . . . . ?
B7 B11 B12 B9 100.7(5) . . . . ?
B10 B11 B12 B9 -37.5(5) . . . . ?
B5 B10 B12 B7 0.3(5) . . . . ?
B11 B10 B12 B7 37.4(4) . . . . ?
B4 B10 B12 B7 -63.0(5) . . . . ?
B9 B10 B12 B7 -100.7(5) . . . . ?
B5 B10 B12 B8 64.6(6) . . . . ?
B11 B10 B12 B8 101.8(5) . . . . ?
B4 B10 B12 B8 1.3(6) . . . . ?
B9 B10 B12 B8 -36.4(4) . . . . ?
B5 B10 B12 B11 -37.2(4) . . . . ?
B4 B10 B12 B11 -100.5(4) . . . . ?
B9 B10 B12 B11 -138.2(4) . . . . ?
B5 B10 B12 B9 101.0(4) . . . . ?
B11 B10 B12 B9 138.2(4) . . . . ?
B4 B10 B12 B9 37.7(4) . . . . ?
B3 B9 B12 B7 0.7(6) . . . . ?
B8 B9 B12 B7 -37.4(4) . . . . ?
B4 B9 B12 B7 63.9(5) . . . . ?
B10 B9 B12 B7 101.2(4) . . . . ?
B3 B9 B12 B8 38.0(4) . . . . ?
B4 B9 B12 B8 101.2(4) . . . . ?
B10 B9 B12 B8 138.5(4) . . . . ?
B3 B9 B12 B11 -62.9(6) . . . . ?
B8 B9 B12 B11 -101.0(5) . . . . ?
B4 B9 B12 B11 0.3(6) . . . . ?
B10 B9 B12 B11 37.6(4) . . . . ?
B3 B9 B12 B10 -100.5(4) . . . . ?
B8 B9 B12 B10 -138.5(4) . . . . ?
B4 B9 B12 B10 -37.3(4) . . . . ?
C2 C1 C3 S1 -28.0(5) . . . . ?
B5 C1 C3 S1 -168.0(3) . . . . ?
B4 C1 C3 S1 116.8(4) . . . . ?
B3 C1 C3 S1 43.1(5) . . . . ?
B6 C1 C3 S1 -97.2(4) . . . . ?
C2 C1 C3 S2 151.3(3) . . . . ?
B5 C1 C3 S2 11.2(5) . . . . ?
B4 C1 C3 S2 -63.9(4) . . . . ?
B3 C1 C3 S2 -137.7(3) . . . . ?
B6 C1 C3 S2 82.0(4) . . . . ?
Ir1 S1 C3 C1 177.4(3) . . . . ?
Ir1 S1 C3 S2 -1.89(18) . . . . ?
Ir1 S2 C3 C1 -177.4(3) . . . . ?
Ir1 S2 C3 S1 1.91(18) . . . . ?
C8 C4 C5 C6 2.2(4) . . . . ?
C9 C4 C5 C6 -178.8(4) . . . . ?
Ir1 C4 C5 C6 62.4(2) . . . . ?
C8 C4 C5 C10 176.7(3) . . . . ?
C9 C4 C5 C10 -4.3(6) . . . . ?
Ir1 C4 C5 C10 -123.1(4) . . . . ?
C8 C4 C5 Ir1 -60.2(2) . . . . ?
C9 C4 C5 Ir1 118.8(4) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C10 C5 C6 C7 -175.3(3) . . . . ?
Ir1 C5 C6 C7 61.0(2) . . . . ?
C4 C5 C6 C11 177.5(3) . . . . ?
C10 C5 C6 C11 2.9(6) . . . . ?
Ir1 C5 C6 C11 -120.8(3) . . . . ?
C4 C5 C6 Ir1 -61.7(2) . . . . ?
C10 C5 C6 Ir1 123.8(4) . . . . ?
C5 C6 C7 C8 -1.1(4) . . . . ?
C11 C6 C7 C8 -179.2(3) . . . . ?
Ir1 C6 C7 C8 58.9(2) . . . . ?
C5 C6 C7 C12 177.1(4) . . . . ?
C11 C6 C7 C12 -1.0(6) . . . . ?
Ir1 C6 C7 C12 -122.9(4) . . . . ?
C5 C6 C7 Ir1 -60.0(2) . . . . ?
C11 C6 C7 Ir1 121.9(4) . . . . ?
C5 C4 C8 C7 -2.9(4) . . . . ?
C9 C4 C8 C7 178.2(4) . . . . ?
Ir1 C4 C8 C7 -63.7(2) . . . . ?
C5 C4 C8 C13 -176.8(4) . . . . ?
C9 C4 C8 C13 4.2(6) . . . . ?
Ir1 C4 C8 C13 122.4(4) . . . . ?
C5 C4 C8 Ir1 60.8(2) . . . . ?
C9 C4 C8 Ir1 -118.2(4) . . . . ?
C6 C7 C8 C4 2.4(4) . . . . ?
C12 C7 C8 C4 -175.8(4) . . . . ?
Ir1 C7 C8 C4 62.9(2) . . . . ?
C6 C7 C8 C13 176.4(4) . . . . ?
C12 C7 C8 C13 -1.8(6) . . . . ?
Ir1 C7 C8 C13 -123.1(4) . . . . ?
C6 C7 C8 Ir1 -60.5(2) . . . . ?
C12 C7 C8 Ir1 121.3(4) . . . . ?
