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#$Date: 2016-03-21 07:01:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178545 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/52/4065291.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_4065291
loop_
_publ_author_name
'Dyson, Gavin'
'Zech, Alexander'
'Rawe, Benjamin W.'
'Haddow, Mairi F.'
'Hamilton, Alexander'
'Owen, Gareth R.'
_publ_section_title
;
 Scorpionate Ligands Based on 2-Mercaptopyridine: A Ligand with a Greater
 Propensity To Sting?
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5844
_journal_paper_doi               10.1021/om200694r
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C18 H21 B Cl Ir N2 S2, C H Cl3 '
_chemical_formula_sum            'C19 H22 B Cl4 Ir N2 S2'
_chemical_formula_weight         687.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7115(13)
_cell_length_b                   12.3400(11)
_cell_length_c                   12.0643(10)
_cell_measurement_reflns_used    4238
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      2.74
_cell_volume                     2190.2(3)
_computing_cell_refinement       'Apex II (Bruker-AXS, 2007)'
_computing_data_collection       'Apex II (Bruker-AXS, 2007)'
_computing_data_reduction
; 
 SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005) 
;
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II kappa with CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19701
_diffrn_reflns_theta_full        30.59
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    6.786
_exptl_absorpt_correction_T_max  0.543
_exptl_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker 2007'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.081
_refine_diff_density_min         -5.011
_refine_diff_density_rms         0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3516
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0278P)²+65.2087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                2580
_reflns_number_total             3516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200694r_si_002.cif
_cod_data_source_block           Complex_6
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4065291
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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_group
Ir1 Ir 0.15704(3) 0.2500 0.53456(4) 0.01554(13) Uani 1 2 d S .
N1 N 0.0333(5) 0.1450(7) 0.7155(6) 0.0189(16) Uani 1 1 d . .
S1 S 0.20551(16) 0.1152(3) 0.6585(2) 0.0354(7) Uani 1 1 d . .
Cl1 Cl 0.32740(19) 0.2500 0.4909(3) 0.0248(7) Uani 1 2 d S .
B1 B 0.0340(10) 0.2500 0.6379(12) 0.020(3) Uani 1 2 d S .
H1 H -0.040(10) 0.2500 0.587(13) 0.024 Uiso 1 2 d S .
C1 C 0.1094(6) 0.0853(8) 0.7335(8) 0.0216(19) Uani 1 1 d . .
C2 C 0.1068(7) 0.0010(9) 0.8094(9) 0.030(2) Uani 1 1 d . .
H2 H 0.1609 -0.0383 0.8242 0.036 Uiso 1 1 calc R .
C3 C 0.0298(6) -0.0268(8) 0.8628(8) 0.0233(19) Uani 1 1 d . .
H3 H 0.0292 -0.0857 0.9134 0.028 Uiso 1 1 calc R .
C4 C -0.0499(6) 0.0332(8) 0.8421(8) 0.0220(19) Uani 1 1 d . .
H4 H -0.1054 0.0152 0.8779 0.026 Uiso 1 1 calc R .
C5 C -0.0454(6) 0.1169(8) 0.7702(8) 0.0204(18) Uani 1 1 d . .
H5 H -0.0988 0.1581 0.7568 0.025 Uiso 1 1 calc R .
C6 C 0.1741(8) 0.1878(9) 0.2869(8) 0.032(2) Uani 1 1 d . .
H6A H 0.1286 0.1623 0.2324 0.039 Uiso 1 1 calc R .
H6B H 0.2345 0.1623 0.2616 0.039 Uiso 1 1 calc R .
C7 C 0.1537(7) 0.1366(8) 0.3969(7) 0.0244(19) Uani 1 1 d . .
H7 H 0.1807 0.0635 0.4106 0.029 Uiso 1 1 calc R .
C8 C 0.0628(17) 0.1530(19) 0.434(2) 0.018(4) Uani 0.50 1 d PU -1
H8 H 0.0379 0.0891 0.4755 0.022 Uiso 0.50 1 calc PR -1
C9 C -0.0114(12) 0.2195(16) 0.3750(16) 0.023(4) Uani 0.50 1 d PU -1
H9A H -0.0023 0.2141 0.2939 0.028 Uiso 0.50 1 calc PR -1
H9B H -0.0717 0.1882 0.3926 0.028 Uiso 0.50 1 calc PR -1
C10 C -0.0104(13) 0.3392(17) 0.4091(15) 0.020(3) Uani 0.50 1 d PU -1
H10A H -0.0253 0.3833 0.3430 0.024 Uiso 0.50 1 calc PR -1
H10B H -0.0594 0.3509 0.4640 0.024 Uiso 0.50 1 calc PR -1
C11 C 0.0768(17) 0.3811(18) 0.457(2) 0.020(4) Uani 0.50 1 d PU -1
H11 H 0.0733 0.4511 0.4988 0.024 Uiso 0.50 1 calc PR -1
C12 C 0.2006(7) 0.2500 0.9433(11) 0.023(3) Uani 1 2 d S .
H12 H 0.2072 0.2500 0.8608 0.027 Uiso 1 2 calc SR .
Cl2 Cl 0.0845(2) 0.2500 0.9778(3) 0.0237(6) Uani 1 2 d S .
Cl3 Cl 0.25411(17) 0.1324(2) 0.9987(2) 0.0320(6) 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C7 Ir1 C7 80.2(5) . 8_565
C7 Ir1 C8 38.1(7) . .
C7 Ir1 C8 85.2(7) 8_565 .
C7 Ir1 C8 85.2(7) . 8_565
C7 Ir1 C8 38.1(7) 8_565 8_565
C8 Ir1 C8 66.2(12) . 8_565
C7 Ir1 B1 114.5(4) . .
C7 Ir1 B1 114.5(4) 8_565 .
C8 Ir1 B1 78.0(7) . .
C8 Ir1 B1 78.0(7) 8_565 .
C7 Ir1 C11 36.3(7) . 8_565
C7 Ir1 C11 97.9(7) 8_565 8_565
C8 Ir1 C11 14.2(6) . 8_565
C8 Ir1 C11 80.2(11) 8_565 8_565
B1 Ir1 C11 78.4(7) . 8_565
C7 Ir1 C11 97.9(7) . .
C7 Ir1 C11 36.3(7) 8_565 .
C8 Ir1 C11 80.2(11) . .
C8 Ir1 C11 14.2(6) 8_565 .
B1 Ir1 C11 78.4(7) . .
C11 Ir1 C11 94.2(12) 8_565 .
C7 Ir1 S1 161.8(3) . 8_565
C7 Ir1 S1 92.1(3) 8_565 8_565
C8 Ir1 S1 158.3(6) . 8_565
C8 Ir1 S1 99.0(6) 8_565 8_565
B1 Ir1 S1 83.6(3) . 8_565
C11 Ir1 S1 161.8(7) 8_565 8_565
C11 Ir1 S1 85.0(6) . 8_565
C7 Ir1 S1 92.1(3) . .
C7 Ir1 S1 161.8(3) 8_565 .
C8 Ir1 S1 99.0(6) . .
C8 Ir1 S1 158.3(6) 8_565 .
B1 Ir1 S1 83.6(3) . .
C11 Ir1 S1 85.0(6) 8_565 .
C11 Ir1 S1 161.8(7) . .
S1 Ir1 S1 90.25(18) 8_565 .
C7 Ir1 Cl1 82.2(3) . .
C7 Ir1 Cl1 82.2(3) 8_565 .
C8 Ir1 Cl1 120.3(6) . .
C8 Ir1 Cl1 120.3(6) 8_565 .
B1 Ir1 Cl1 157.3(4) . .
C11 Ir1 Cl1 115.9(7) 8_565 .
C11 Ir1 Cl1 115.9(7) . .
S1 Ir1 Cl1 80.43(8) 8_565 .
S1 Ir1 Cl1 80.43(8) . .
C1 N1 C5 118.7(8) . .
C1 N1 B1 121.9(8) . .
C5 N1 B1 119.4(8) . .
C1 S1 Ir1 103.7(3) . .
N1 B1 N1 108.3(10) 8_565 .
N1 B1 Ir1 109.7(6) 8_565 .
N1 B1 Ir1 109.7(6) . .
N1 B1 H1 106(4) 8_565 .
N1 B1 H1 106(4) . .
Ir1 B1 H1 116(7) . .
N1 C1 C2 119.4(8) . .
N1 C1 S1 118.5(7) . .
C2 C1 S1 122.1(7) . .
C3 C2 C1 122.0(9) . .
C3 C2 H2 119.0 . .
C1 C2 H2 119.0 . .
C2 C3 C4 118.8(9) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 118.4(8) . .
C5 C4 H4 120.8 . .
C3 C4 H4 120.8 . .
C4 C5 N1 122.8(9) . .
C4 C5 H5 118.6 . .
N1 C5 H5 118.6 . .
C7 C6 C6 114.9(6) . 8_565
C7 C6 H6A 108.5 . .
C6 C6 H6A 108.5 8_565 .
C7 C6 H6B 108.5 . .
C6 C6 H6B 108.5 8_565 .
H6A C6 H6B 107.5 . .
C8 C7 C6 114.2(13) . .
C8 C7 Ir1 71.8(10) . .
C6 C7 Ir1 113.6(7) . .
C8 C7 H7 116.5 . .
C6 C7 H7 116.5 . .
Ir1 C7 H7 116.5 . .
C7 C8 C9 126.2(19) . .
C7 C8 Ir1 70.1(11) . .
C9 C8 Ir1 114.4(14) . .
C7 C8 H8 112.9 . .
C9 C8 H8 112.9 . .
Ir1 C8 H8 112.9 . .
C10 C9 C8 112.4(15) . .
C10 C9 H9A 109.1 . .
C8 C9 H9A 109.1 . .
C10 C9 H9B 109.1 . .
C8 C9 H9B 109.1 . .
H9A C9 H9B 107.9 . .
C11 C10 C9 116.4(16) . .
C11 C10 H10A 108.2 . .
C9 C10 H10A 108.2 . .
C11 C10 H10B 108.2 . .
C9 C10 H10B 108.2 . .
H10A C10 H10B 107.4 . .
C7 C11 C10 116.6(19) 8_565 .
C7 C11 Ir1 70.4(10) 8_565 .
C10 C11 Ir1 111.6(14) . .
C7 C11 H11 116.6 8_565 .
C10 C11 H11 116.6 . .
Ir1 C11 H11 116.6 . .
Cl2 C12 Cl3 109.9(5) . 8_565
Cl2 C12 Cl3 109.9(5) . .
Cl3 C12 Cl3 109.1(6) 8_565 .
Cl2 C12 H12 109.3 . .
Cl3 C12 H12 109.3 8_565 .
Cl3 C12 H12 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C7 2.172(9) .
Ir1 C7 2.172(9) 8_565
Ir1 C8 2.19(2) .
Ir1 C8 2.19(2) 8_565
Ir1 B1 2.198(14) .
Ir1 C11 2.21(2) 8_565
Ir1 C11 2.21(2) .
Ir1 S1 2.347(3) 8_565
Ir1 S1 2.348(3) .
Ir1 Cl1 2.561(3) .
N1 C1 1.358(11) .
N1 C5 1.377(11) .
N1 B1 1.599(12) .
S1 C1 1.719(9) .
B1 N1 1.599(12) 8_565
B1 H1 1.25(15) .
C1 C2 1.385(14) .
C2 C3 1.348(13) .
C2 H2 0.9500 .
C3 C4 1.408(13) .
C3 H3 0.9500 .
C4 C5 1.350(13) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.500(13) .
C6 C6 1.53(2) 8_565
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.43(3) .
C7 H7 1.0000 .
C8 C9 1.54(3) .
C8 H8 1.0000 .
C9 C10 1.53(3) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.50(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C7 1.36(3) 8_565
C11 H11 1.0000 .
C12 Cl2 1.758(12) .
C12 Cl3 1.781(7) 8_565
C12 Cl3 1.782(7) .
C12 H12 1.0000 .
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_4
C7 Ir1 S1 C1 -104.1(5) . .
C7 Ir1 S1 C1 -168.5(10) 8_565 .
C8 Ir1 S1 C1 -66.4(8) . .
C8 Ir1 S1 C1 -21.7(18) 8_565 .
B1 Ir1 S1 C1 10.3(5) . .
C11 Ir1 S1 C1 -68.6(8) 8_565 .
C11 Ir1 S1 C1 19(2) . .
S1 Ir1 S1 C1 93.9(4) 8_565 .
Cl1 Ir1 S1 C1 174.1(4) . .
C1 N1 B1 N1 -103.3(10) . 8_565
C5 N1 B1 N1 73.4(12) . 8_565
C1 N1 B1 Ir1 16.4(12) . .
C5 N1 B1 Ir1 -166.8(7) . .
C7 Ir1 B1 N1 -165.6(7) . 8_565
C7 Ir1 B1 N1 -75.5(9) 8_565 8_565
C8 Ir1 B1 N1 -154.5(10) . 8_565
C8 Ir1 B1 N1 -86.6(9) 8_565 8_565
C11 Ir1 B1 N1 -168.9(10) 8_565 8_565
C11 Ir1 B1 N1 -72.2(9) . 8_565
S1 Ir1 B1 N1 14.0(7) 8_565 8_565
S1 Ir1 B1 N1 104.9(7) . 8_565
Cl1 Ir1 B1 N1 59.4(7) . 8_565
C7 Ir1 B1 N1 75.5(9) . .
C7 Ir1 B1 N1 165.6(7) 8_565 .
C8 Ir1 B1 N1 86.6(9) . .
C8 Ir1 B1 N1 154.5(10) 8_565 .
C11 Ir1 B1 N1 72.2(9) 8_565 .
C11 Ir1 B1 N1 168.9(10) . .
S1 Ir1 B1 N1 -104.9(7) 8_565 .
S1 Ir1 B1 N1 -14.0(7) . .
Cl1 Ir1 B1 N1 -59.4(7) . .
C5 N1 C1 C2 -2.6(14) . .
B1 N1 C1 C2 174.1(10) . .
C5 N1 C1 S1 175.9(7) . .
B1 N1 C1 S1 -7.3(13) . .
Ir1 S1 C1 N1 -4.9(9) . .
Ir1 S1 C1 C2 173.6(8) . .
N1 C1 C2 C3 2.9(17) . .
S1 C1 C2 C3 -175.6(9) . .
C1 C2 C3 C4 -1.2(17) . .
C2 C3 C4 C5 -0.6(15) . .
C3 C4 C5 N1 0.8(15) . .
C1 N1 C5 C4 0.8(14) . .
B1 N1 C5 C4 -176.0(9) . .
C6 C6 C7 C8 67.7(13) 8_565 .
C6 C6 C7 Ir1 -12.0(8) 8_565 .
C7 Ir1 C7 C8 -94.8(11) 8_565 .
C8 Ir1 C7 C8 -56.6(13) 8_565 .
B1 Ir1 C7 C8 17.8(11) . .
C11 Ir1 C7 C8 23.3(10) 8_565 .
C11 Ir1 C7 C8 -63.0(14) . .
S1 Ir1 C7 C8 -160.8(12) 8_565 .
S1 Ir1 C7 C8 101.8(11) . .
Cl1 Ir1 C7 C8 -178.1(11) . .
C7 Ir1 C7 C6 14.3(9) 8_565 .
C8 Ir1 C7 C6 109.0(13) . .
C8 Ir1 C7 C6 52.4(10) 8_565 .
B1 Ir1 C7 C6 126.9(7) . .
C11 Ir1 C7 C6 132.4(14) 8_565 .
C11 Ir1 C7 C6 46.1(10) . .
S1 Ir1 C7 C6 -51.8(14) 8_565 .
S1 Ir1 C7 C6 -149.1(7) . .
Cl1 Ir1 C7 C6 -69.1(7) . .
C6 C7 C8 C9 -2(3) . .
Ir1 C7 C8 C9 106(2) . .
C6 C7 C8 Ir1 -108.3(9) . .
C7 Ir1 C8 C7 80.2(10) 8_565 .
C8 Ir1 C8 C7 114.5(8) 8_565 .
B1 Ir1 C8 C7 -163.4(10) . .
C11 Ir1 C8 C7 -73(5) 8_565 .
C11 Ir1 C8 C7 116.4(13) . .
S1 Ir1 C8 C7 163.9(10) 8_565 .
S1 Ir1 C8 C7 -82.0(9) . .
Cl1 Ir1 C8 C7 2.1(12) . .
C7 Ir1 C8 C9 -122(2) . .
C7 Ir1 C8 C9 -41.5(15) 8_565 .
C8 Ir1 C8 C9 -7.2(19) 8_565 .
B1 Ir1 C8 C9 74.8(15) . .
C11 Ir1 C8 C9 165(6) 8_565 .
C11 Ir1 C8 C9 -5.3(13) . .
S1 Ir1 C8 C9 42(3) 8_565 .
S1 Ir1 C8 C9 156.3(14) . .
Cl1 Ir1 C8 C9 -119.6(14) . .
C7 C8 C9 C10 -89(2) . .
Ir1 C8 C9 C10 -7(2) . .
C8 C9 C10 C11 21(3) . .
C9 C10 C11 C7 53(3) . 8_565
C9 C10 C11 Ir1 -26(2) . .
C7 Ir1 C11 C7 -61.4(10) . 8_565
C8 Ir1 C11 C7 -95.3(12) . 8_565
C8 Ir1 C11 C7 -88(5) 8_565 8_565
B1 Ir1 C11 C7 -174.9(11) . 8_565
C11 Ir1 C11 C7 -97.7(11) 8_565 8_565
S1 Ir1 C11 C7 100.6(10) 8_565 8_565
S1 Ir1 C11 C7 175.8(12) . 8_565
Cl1 Ir1 C11 C7 23.8(12) . 8_565
C7 Ir1 C11 C10 50.3(16) . .
C7 Ir1 C11 C10 112(2) 8_565 .
C8 Ir1 C11 C10 16.4(13) . .
C8 Ir1 C11 C10 24(4) 8_565 .
B1 Ir1 C11 C10 -63.2(15) . .
C11 Ir1 C11 C10 14(2) 8_565 .
S1 Ir1 C11 C10 -147.7(16) 8_565 .
S1 Ir1 C11 C10 -72(3) . .
Cl1 Ir1 C11 C10 135.4(14) . .
