#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:42:55 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179859 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/55/7015559.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_7015559
loop_
_publ_author_name
'López-Gómez, María J'
'Connelly, Neil G.'
'Haddow, Mairi F.'
'Hamilton, Alex'
'Lusi, Matteo'
'Baisch, Ulrich'
'Orpen, A. Guy'
_publ_section_title
;
 Potassium S2N-heteroscorpionates: structure and iridaboratrane
 formation.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4647
_journal_page_last               4659
_journal_paper_doi               10.1039/c0dt01718c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C28 H40 B Cl Ir2 N6 S3, 2(C H2 Cl2)'
_chemical_formula_sum            'C30 H44 B Cl5 Ir2 N6 S3'
_chemical_formula_weight         1157.35
_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                113.731(7)
_cell_angle_beta                 91.748(7)
_cell_angle_gamma                108.989(7)
_cell_formula_units_Z            2
_cell_length_a                   10.8535(18)
_cell_length_b                   14.237(3)
_cell_length_c                   14.797(3)
_cell_measurement_reflns_used    31012
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.46
_cell_measurement_theta_min      3.027
_cell_volume                     1944.5(7)
_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      173(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker-AXS Kappa'
_diffrn_measurement_method       'ω & φ 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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            79391
_diffrn_reflns_theta_full        29.70
_diffrn_reflns_theta_max         29.70
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    7.373
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS - Bruker 2007'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.660
_refine_diff_density_min         -2.237
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         10673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0198P)²+5.4257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                8955
_reflns_number_total             10673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01718c.txt
_cod_data_source_block           11
_cod_original_cell_volume        1944.5(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015559
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 0.643307(12) 0.515369(10) 0.196510(9) 0.01131(4) Uani 1 1 d . . .
H1 H 0.625(4) 0.574(3) 0.146(3) 0.014 Uiso 1 1 d . . .
Ir2 Ir 0.582792(13) 0.965367(10) 0.280328(9) 0.01288(4) Uani 1 1 d . . .
Cl1 Cl 0.72867(9) 1.04731(7) 0.43911(6) 0.01952(17) Uani 1 1 d . . .
N1 N 0.5305(3) 0.6871(2) 0.3229(2) 0.0135(6) Uani 1 1 d . . .
N2 N 0.3138(3) 0.6346(3) 0.2954(2) 0.0176(6) Uani 1 1 d . . .
N3 N 0.6836(3) 0.6551(2) 0.4254(2) 0.0150(6) Uani 1 1 d . . .
N4 N 0.6732(3) 0.5695(2) 0.5208(2) 0.0173(6) Uani 1 1 d . . .
N5 N 0.7819(3) 0.7768(2) 0.3418(2) 0.0116(5) Uani 1 1 d . . .
N6 N 0.9184(3) 0.9161(2) 0.3213(2) 0.0151(6) Uani 1 1 d . . .
S1 S 0.41113(9) 0.47271(7) 0.18918(7) 0.01740(17) Uani 1 1 d . . .
S2 S 0.64637(9) 0.43872(7) 0.32012(6) 0.01667(17) Uani 1 1 d . . .
S3 S 0.67197(8) 0.82766(7) 0.20338(6) 0.01459(16) Uani 1 1 d . . .
B1 B 0.6645(4) 0.6674(3) 0.3250(3) 0.0128(7) Uani 1 1 d . . .
C1 C 0.4171(3) 0.6020(3) 0.2695(2) 0.0139(7) Uani 1 1 d . . .
C2 C 0.4975(4) 0.7756(3) 0.3843(3) 0.0180(7) Uani 1 1 d . . .
H2 H 0.5585 0.8466 0.4298 0.022 Uiso 1 1 calc R . .
C3 C 0.3634(4) 0.7434(3) 0.3681(3) 0.0202(8) Uani 1 1 d . . .
H3 H 0.3133 0.7868 0.4003 0.024 Uiso 1 1 calc R . .
C4 C 0.1741(4) 0.5655(3) 0.2537(3) 0.0247(8) Uani 1 1 d . . .
H4A H 0.1668 0.4944 0.1999 0.037 Uiso 1 1 calc R . .
H4B H 0.1323 0.6026 0.2266 0.037 Uiso 1 1 calc R . .
H4C H 0.1293 0.5532 0.3067 0.037 Uiso 1 1 calc R . .
C5 C 0.6700(3) 0.5578(3) 0.4251(2) 0.0139(6) Uani 1 1 d . . .
C6 C 0.6938(4) 0.7303(3) 0.5247(3) 0.0193(7) Uani 1 1 d . . .
H6 H 0.7027 0.8051 0.5467 0.023 Uiso 1 1 calc R . .
C7 C 0.6890(4) 0.6782(3) 0.5834(3) 0.0223(8) Uani 1 1 d . . .
H7 H 0.6951 0.7094 0.6543 0.027 Uiso 1 1 calc R . .
C8 C 0.6681(4) 0.4832(3) 0.5517(3) 0.0244(8) Uani 1 1 d . . .
H8A H 0.5999 0.4131 0.5042 0.037 Uiso 1 1 calc R . .
H8B H 0.6465 0.5032 0.6191 0.037 Uiso 1 1 calc R . .
H8C H 0.7545 0.4754 0.5525 0.037 Uiso 1 1 calc R . .
C9 C 0.7921(3) 0.8410(3) 0.2931(2) 0.0135(6) Uani 1 1 d . . .
C10 C 0.9054(3) 0.8127(3) 0.4005(2) 0.0145(7) Uani 1 1 d . . .
H10 H 0.9273 0.7815 0.4416 0.017 Uiso 1 1 calc R . .
C11 C 0.9889(3) 0.8991(3) 0.3889(3) 0.0169(7) Uani 1 1 d . . .
H11 H 1.0791 0.9406 0.4211 0.020 Uiso 1 1 calc R . .
C12 C 0.9687(4) 1.0045(3) 0.2895(3) 0.0224(8) Uani 1 1 d . . .
H12A H 1.0120 0.9802 0.2319 0.034 Uiso 1 1 calc R . .
H12B H 1.0329 1.0703 0.3451 0.034 Uiso 1 1 calc R . .
H12C H 0.8948 1.0221 0.2703 0.034 Uiso 1 1 calc R . .
C13 C 0.8480(3) 0.5255(3) 0.2060(3) 0.0162(7) Uani 1 1 d . . .
H13 H 0.9024 0.5720 0.2753 0.019 Uiso 1 1 calc R . .
C14 C 0.8296(3) 0.5871(3) 0.1559(3) 0.0161(7) Uani 1 1 d . . .
H14 H 0.8737 0.6688 0.1965 0.019 Uiso 1 1 calc R . .
C15 C 0.8170(4) 0.5499(3) 0.0432(3) 0.0224(8) Uani 1 1 d . . .
H15A H 0.9061 0.5591 0.0255 0.027 Uiso 1 1 calc R . .
H15B H 0.7837 0.5982 0.0251 0.027 Uiso 1 1 calc R . .
C16 C 0.7239(4) 0.4293(3) -0.0192(3) 0.0225(8) Uani 1 1 d . . .
H16A H 0.6888 0.4203 -0.0860 0.027 Uiso 1 1 calc R . .
H16B H 0.7755 0.3811 -0.0298 0.027 Uiso 1 1 calc R . .
C17 C 0.6078(4) 0.3918(3) 0.0295(3) 0.0193(7) Uani 1 1 d . . .
H17 H 0.5185 0.3699 -0.0099 0.023 Uiso 1 1 calc R . .
C18 C 0.6105(4) 0.3354(3) 0.0865(3) 0.0170(7) Uani 1 1 d . . .
H18 H 0.5230 0.2793 0.0815 0.020 Uiso 1 1 calc R . .
C19 C 0.7306(4) 0.3112(3) 0.1111(3) 0.0181(7) Uani 1 1 d . . .
H19A H 0.7411 0.2539 0.0494 0.022 Uiso 1 1 calc R . .
H19B H 0.7138 0.2807 0.1610 0.022 Uiso 1 1 calc R . .
C20 C 0.8617(4) 0.4130(3) 0.1533(3) 0.0200(7) Uani 1 1 d . . .
H20A H 0.9178 0.4049 0.2015 0.024 Uiso 1 1 calc R . .
H20B H 0.9091 0.4129 0.0972 0.024 Uiso 1 1 calc R . .
C21 C 0.5265(4) 1.1065(3) 0.3269(3) 0.0216(8) Uani 1 1 d . . .
H21 H 0.5889 1.1742 0.3850 0.026 Uiso 1 1 calc R . .
C22 C 0.4418(4) 1.0254(3) 0.3527(3) 0.0202(8) Uani 1 1 d . . .
H22 H 0.4553 1.0463 0.4264 0.024 Uiso 1 1 calc R . .
C23 C 0.2999(4) 0.9529(3) 0.2979(3) 0.0240(8) Uani 1 1 d . . .
H23A H 0.2460 0.9997 0.3101 0.029 Uiso 1 1 calc R . .
H23B H 0.2624 0.8992 0.3257 0.029 Uiso 1 1 calc R . .
C24 C 0.2899(4) 0.8903(3) 0.1849(3) 0.0253(8) Uani 1 1 d . . .
H24A H 0.2681 0.9317 0.1508 0.030 Uiso 1 1 calc R . .
H24B H 0.2171 0.8172 0.1595 0.030 Uiso 1 1 calc R . .
C25 C 0.4195(4) 0.8743(3) 0.1593(3) 0.0204(8) Uani 1 1 d . . .
H25 H 0.4090 0.7955 0.1197 0.025 Uiso 1 1 calc R . .
C26 C 0.5203(4) 0.9495(3) 0.1372(3) 0.0221(8) Uani 1 1 d . . .
H26 H 0.5675 0.9138 0.0847 0.027 Uiso 1 1 calc R . .
C27 C 0.5177(5) 1.0575(4) 0.1417(3) 0.0312(10) Uani 1 1 d . . .
H27A H 0.4526 1.0412 0.0840 0.037 Uiso 1 1 calc R . .
H27B H 0.6061 1.1016 0.1357 0.037 Uiso 1 1 calc R . .
C28 C 0.4810(4) 1.1259(3) 0.2396(3) 0.0274(9) Uani 1 1 d . . .
H28A H 0.5226 1.2052 0.2559 0.033 Uiso 1 1 calc R . .
H28B H 0.3836 1.1058 0.2300 0.033 Uiso 1 1 calc R . .
C29 C 0.1175(5) 0.7106(4) 0.6167(4) 0.0400(11) Uani 1 1 d . . .
H29A H 0.1725 0.6700 0.6249 0.048 Uiso 1 1 calc R . .
H29B H 0.1777 0.7817 0.6203 0.048 Uiso 1 1 calc R . .
Cl2 Cl 0.02647(14) 0.73628(11) 0.71555(10) 0.0470(3) Uani 1 1 d . . .
Cl3 Cl 0.01032(12) 0.63224(11) 0.49772(10) 0.0419(3) Uani 1 1 d . . .
C30 C 0.8359(8) 0.8234(9) 0.9829(6) 0.101(3) Uani 1 1 d . . .
H30A H 0.7662 0.7525 0.9716 0.121 Uiso 1 1 calc R . .
H30B H 0.8349 0.8787 1.0499 0.121 Uiso 1 1 calc R . .
Cl4 Cl 0.98394(19) 0.80759(19) 0.98991(19) 0.0897(6) Uani 1 1 d . . .
Cl5 Cl 0.7901(3) 0.8604(2) 0.8994(2) 0.1181(9) 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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
B1 Ir1 C14 94.13(14) . . ?
B1 Ir1 C13 100.34(14) . . ?
C14 Ir1 C13 37.81(13) . . ?
B1 Ir1 C17 158.29(14) . . ?
C14 Ir1 C17 79.33(13) . . ?
C13 Ir1 C17 87.21(14) . . ?
B1 Ir1 C18 166.32(13) . . ?
C14 Ir1 C18 94.68(13) . . ?
C13 Ir1 C18 80.50(13) . . ?
C17 Ir1 C18 34.80(13) . . ?
B1 Ir1 S1 85.27(10) . . ?
C14 Ir1 S1 151.81(10) . . ?
C13 Ir1 S1 169.16(10) . . ?
C17 Ir1 S1 90.88(10) . . ?
C18 Ir1 S1 91.86(9) . . ?
B1 Ir1 S2 85.63(10) . . ?
C14 Ir1 S2 118.41(10) . . ?
C13 Ir1 S2 81.57(10) . . ?
C17 Ir1 S2 115.76(10) . . ?
C18 Ir1 S2 80.97(9) . . ?
S1 Ir1 S2 89.69(3) . . ?
B1 Ir1 H1 81.3(16) . . ?
C14 Ir1 H1 71.2(16) . . ?
C13 Ir1 H1 109.0(16) . . ?
C17 Ir1 H1 76.9(16) . . ?
C18 Ir1 H1 111.4(15) . . ?
S1 Ir1 H1 80.9(16) . . ?
S2 Ir1 H1 164.5(16) . . ?
C26 Ir2 C22 97.78(15) . . ?
C26 Ir2 C25 39.08(15) . . ?
C22 Ir2 C25 81.19(15) . . ?
C26 Ir2 C21 81.72(15) . . ?
C22 Ir2 C21 38.97(15) . . ?
C25 Ir2 C21 90.53(14) . . ?
C26 Ir2 S3 88.83(11) . . ?
C22 Ir2 S3 153.95(11) . . ?
C25 Ir2 S3 88.55(11) . . ?
C21 Ir2 S3 166.02(11) . . ?
C26 Ir2 Cl1 155.23(11) . . ?
C22 Ir2 Cl1 90.24(10) . . ?
C25 Ir2 Cl1 165.29(11) . . ?
C21 Ir2 Cl1 90.23(10) . . ?
S3 Ir2 Cl1 94.19(3) . . ?
C1 N1 C2 107.9(3) . . ?
C1 N1 B1 119.9(3) . . ?
C2 N1 B1 130.8(3) . . ?
C1 N2 C3 108.6(3) . . ?
C1 N2 C4 125.2(3) . . ?
C3 N2 C4 126.2(3) . . ?
C5 N3 C6 107.8(3) . . ?
C5 N3 B1 122.0(3) . . ?
C6 N3 B1 129.3(3) . . ?
C5 N4 C7 108.4(3) . . ?
C5 N4 C8 124.8(3) . . ?
C7 N4 C8 126.8(3) . . ?
C9 N5 C10 107.6(3) . . ?
C9 N5 B1 128.8(3) . . ?
C10 N5 B1 122.8(3) . . ?
C9 N6 C11 108.8(3) . . ?
C9 N6 C12 125.3(3) . . ?
C11 N6 C12 125.8(3) . . ?
C1 S1 Ir1 98.06(12) . . ?
C5 S2 Ir1 96.64(12) . . ?
C9 S3 Ir2 108.30(12) . . ?
N1 B1 N5 108.8(3) . . ?
N1 B1 N3 104.1(3) . . ?
N5 B1 N3 105.0(3) . . ?
N1 B1 Ir1 109.1(2) . . ?
N5 B1 Ir1 118.7(2) . . ?
N3 B1 Ir1 110.2(2) . . ?
N1 C1 N2 108.5(3) . . ?
N1 C1 S1 123.5(3) . . ?
N2 C1 S1 127.9(3) . . ?
C3 C2 N1 108.4(3) . . ?
C3 C2 H2 125.8 . . ?
N1 C2 H2 125.8 . . ?
C2 C3 N2 106.6(3) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 N4 108.5(3) . . ?
N3 C5 S2 125.1(3) . . ?
N4 C5 S2 126.3(3) . . ?
C7 C6 N3 108.1(3) . . ?
C7 C6 H6 125.9 . . ?
N3 C6 H6 125.9 . . ?
C6 C7 N4 107.1(3) . . ?
C6 C7 H7 126.4 . . ?
N4 C7 H7 126.4 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 N6 108.0(3) . . ?
N5 C9 S3 127.7(3) . . ?
N6 C9 S3 124.2(3) . . ?
C11 C10 N5 108.5(3) . . ?
C11 C10 H10 125.8 . . ?
N5 C10 H10 125.7 . . ?
C10 C11 N6 107.0(3) . . ?
C10 C11 H11 126.5 . . ?
N6 C11 H11 126.5 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C20 123.9(3) . . ?
C14 C13 Ir1 71.0(2) . . ?
C20 C13 Ir1 113.4(2) . . ?
C14 C13 H13 113.8 . . ?
C20 C13 H13 113.8 . . ?
Ir1 C13 H13 113.8 . . ?
C13 C14 C15 124.8(3) . . ?
C13 C14 Ir1 71.21(19) . . ?
C15 C14 Ir1 112.0(2) . . ?
C13 C14 H14 113.8 . . ?
C15 C14 H14 113.8 . . ?
Ir1 C14 H14 113.8 . . ?
C14 C15 C16 113.6(3) . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 113.5(3) . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C18 C17 C16 122.2(4) . . ?
C18 C17 Ir1 72.6(2) . . ?
C16 C17 Ir1 110.8(2) . . ?
C18 C17 H17 114.7 . . ?
C16 C17 H17 114.7 . . ?
Ir1 C17 H17 114.7 . . ?
C17 C18 C19 123.7(3) . . ?
C17 C18 Ir1 72.6(2) . . ?
C19 C18 Ir1 108.1(2) . . ?
C17 C18 H18 114.8 . . ?
C19 C18 H18 114.8 . . ?
Ir1 C18 H18 114.8 . . ?
C18 C19 C20 114.1(3) . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C13 C20 C19 116.0(3) . . ?
C13 C20 H20A 108.3 . . ?
C19 C20 H20A 108.3 . . ?
C13 C20 H20B 108.3 . . ?
C19 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
C22 C21 C28 121.7(3) . . ?
C22 C21 Ir2 69.0(2) . . ?
C28 C21 Ir2 113.4(3) . . ?
C22 C21 H21 114.9 . . ?
C28 C21 H21 114.9 . . ?
Ir2 C21 H21 114.9 . . ?
C21 C22 C23 123.4(3) . . ?
C21 C22 Ir2 72.0(2) . . ?
C23 C22 Ir2 113.2(2) . . ?
C21 C22 H22 113.8 . . ?
C23 C22 H22 113.8 . . ?
Ir2 C22 H22 113.8 . . ?
C22 C23 C24 112.6(3) . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C25 111.7(3) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 122.8(3) . . ?
C26 C25 Ir2 70.0(2) . . ?
C24 C25 Ir2 114.9(2) . . ?
C26 C25 H25 113.9 . . ?
C24 C25 H25 113.9 . . ?
Ir2 C25 H25 113.9 . . ?
C25 C26 C27 124.8(4) . . ?
C25 C26 Ir2 70.9(2) . . ?
C27 C26 Ir2 111.7(3) . . ?
C25 C26 H26 113.9 . . ?
C27 C26 H26 113.9 . . ?
Ir2 C26 H26 113.9 . . ?
C26 C27 C28 112.5(3) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C21 C28 C27 111.6(3) . . ?
C21 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C21 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
Cl2 C29 Cl3 111.2(3) . . ?
Cl2 C29 H29A 109.4 . . ?
Cl3 C29 H29A 109.4 . . ?
Cl2 C29 H29B 109.4 . . ?
Cl3 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
Cl5 C30 Cl4 120.7(4) . . ?
Cl5 C30 H30A 107.1 . . ?
Cl4 C30 H30A 107.1 . . ?
Cl5 C30 H30B 107.1 . . ?
Cl4 C30 H30B 107.1 . . ?
H30A C30 H30B 106.8 . . ?
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 B1 2.166(4) . ?
Ir1 C14 2.172(3) . ?
Ir1 C13 2.175(3) . ?
Ir1 C17 2.313(3) . ?
Ir1 C18 2.314(3) . ?
Ir1 S1 2.3801(10) . ?
Ir1 S2 2.4827(9) . ?
Ir1 H1 1.37(4) . ?
Ir2 C26 2.103(4) . ?
Ir2 C22 2.105(4) . ?
Ir2 C25 2.115(3) . ?
Ir2 C21 2.144(4) . ?
Ir2 S3 2.3627(9) . ?
Ir2 Cl1 2.3986(9) . ?
N1 C1 1.344(4) . ?
N1 C2 1.390(4) . ?
N1 B1 1.571(5) . ?
N2 C1 1.358(5) . ?
N2 C3 1.388(5) . ?
N2 C4 1.460(5) . ?
N3 C5 1.342(4) . ?
N3 C6 1.401(4) . ?
N3 B1 1.580(5) . ?
N4 C5 1.356(4) . ?
N4 C7 1.395(5) . ?
N4 C8 1.459(5) . ?
N5 C9 1.355(4) . ?
N5 C10 1.393(4) . ?
N5 B1 1.577(4) . ?
N6 C9 1.359(4) . ?
N6 C11 1.384(5) . ?
N6 C12 1.465(4) . ?
S1 C1 1.721(4) . ?
S2 C5 1.711(4) . ?
S3 C9 1.741(4) . ?
C2 C3 1.357(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 C7 1.343(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C11 1.348(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.408(5) . ?
C13 C20 1.534(5) . ?
C13 H13 1.0000 . ?
C14 C15 1.520(5) . ?
C14 H14 1.0000 . ?
C15 C16 1.536(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.523(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.384(5) . ?
C17 H17 1.0000 . ?
C18 C19 1.521(5) . ?
C18 H18 1.0000 . ?
C19 C20 1.546(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.418(5) . ?
C21 C28 1.525(6) . ?
C21 H21 1.0000 . ?
C22 C23 1.521(5) . ?
C22 H22 1.0000 . ?
C23 C24 1.526(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.532(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.410(5) . ?
C25 H25 1.0000 . ?
C26 C27 1.522(5) . ?
C26 H26 1.0000 . ?
C27 C28 1.535(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 Cl2 1.772(5) . ?
C29 Cl3 1.774(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 Cl5 1.646(7) . ?
C30 Cl4 1.699(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
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
B1 Ir1 S1 C1 13.47(15) . . . . ?
C14 Ir1 S1 C1 -76.4(2) . . . . ?
C13 Ir1 S1 C1 135.2(5) . . . . ?
C17 Ir1 S1 C1 -145.14(15) . . . . ?
C18 Ir1 S1 C1 -179.93(15) . . . . ?
S2 Ir1 S1 C1 99.11(12) . . . . ?
B1 Ir1 S2 C5 -2.32(16) . . . . ?
C14 Ir1 S2 C5 90.01(16) . . . . ?
C13 Ir1 S2 C5 98.82(15) . . . . ?
C17 Ir1 S2 C5 -178.43(16) . . . . ?
C18 Ir1 S2 C5 -179.54(15) . . . . ?
S1 Ir1 S2 C5 -87.61(12) . . . . ?
C26 Ir2 S3 C9 158.38(16) . . . . ?
C22 Ir2 S3 C9 -96.2(3) . . . . ?
C25 Ir2 S3 C9 -162.54(16) . . . . ?
C21 Ir2 S3 C9 111.1(4) . . . . ?
Cl1 Ir2 S3 C9 2.99(12) . . . . ?
C1 N1 B1 N5 151.4(3) . . . . ?
C2 N1 B1 N5 -44.2(4) . . . . ?
C1 N1 B1 N3 -97.0(3) . . . . ?
C2 N1 B1 N3 67.4(4) . . . . ?
C1 N1 B1 Ir1 20.5(4) . . . . ?
C2 N1 B1 Ir1 -175.1(3) . . . . ?
C9 N5 B1 N1 -49.0(4) . . . . ?
C10 N5 B1 N1 142.8(3) . . . . ?
C9 N5 B1 N3 -159.9(3) . . . . ?
C10 N5 B1 N3 31.8(4) . . . . ?
C9 N5 B1 Ir1 76.5(4) . . . . ?
C10 N5 B1 Ir1 -91.8(3) . . . . ?
C5 N3 B1 N1 108.8(3) . . . . ?
C6 N3 B1 N1 -59.4(4) . . . . ?
C5 N3 B1 N5 -136.9(3) . . . . ?
C6 N3 B1 N5 54.9(4) . . . . ?
C5 N3 B1 Ir1 -8.0(4) . . . . ?
C6 N3 B1 Ir1 -176.2(3) . . . . ?
C14 Ir1 B1 N1 133.2(2) . . . . ?
C13 Ir1 B1 N1 170.9(2) . . . . ?
C17 Ir1 B1 N1 61.9(5) . . . . ?
C18 Ir1 B1 N1 -96.8(6) . . . . ?
S1 Ir1 B1 N1 -18.5(2) . . . . ?
S2 Ir1 B1 N1 -108.5(2) . . . . ?
C14 Ir1 B1 N5 7.9(3) . . . . ?
C13 Ir1 B1 N5 45.5(3) . . . . ?
C17 Ir1 B1 N5 -63.4(5) . . . . ?
C18 Ir1 B1 N5 137.8(5) . . . . ?
S1 Ir1 B1 N5 -143.8(3) . . . . ?
S2 Ir1 B1 N5 126.1(2) . . . . ?
C14 Ir1 B1 N3 -113.1(2) . . . . ?
C13 Ir1 B1 N3 -75.5(2) . . . . ?
C17 Ir1 B1 N3 175.6(3) . . . . ?
C18 Ir1 B1 N3 16.8(7) . . . . ?
S1 Ir1 B1 N3 95.2(2) . . . . ?
S2 Ir1 B1 N3 5.1(2) . . . . ?
C2 N1 C1 N2 0.2(4) . . . . ?
B1 N1 C1 N2 167.8(3) . . . . ?
C2 N1 C1 S1 -175.9(2) . . . . ?
B1 N1 C1 S1 -8.3(4) . . . . ?
C3 N2 C1 N1 -0.5(4) . . . . ?
C4 N2 C1 N1 179.9(3) . . . . ?
C3 N2 C1 S1 175.3(3) . . . . ?
C4 N2 C1 S1 -4.2(5) . . . . ?
Ir1 S1 C1 N1 -7.0(3) . . . . ?
Ir1 S1 C1 N2 177.7(3) . . . . ?
C1 N1 C2 C3 0.3(4) . . . . ?
B1 N1 C2 C3 -165.5(3) . . . . ?
N1 C2 C3 N2 -0.6(4) . . . . ?
C1 N2 C3 C2 0.7(4) . . . . ?
C4 N2 C3 C2 -179.7(3) . . . . ?
C6 N3 C5 N4 -0.9(4) . . . . ?
B1 N3 C5 N4 -171.4(3) . . . . ?
C6 N3 C5 S2 176.9(3) . . . . ?
B1 N3 C5 S2 6.4(5) . . . . ?
C7 N4 C5 N3 0.3(4) . . . . ?
C8 N4 C5 N3 -176.7(3) . . . . ?
C7 N4 C5 S2 -177.5(3) . . . . ?
C8 N4 C5 S2 5.5(5) . . . . ?
Ir1 S2 C5 N3 -1.4(3) . . . . ?
Ir1 S2 C5 N4 176.0(3) . . . . ?
C5 N3 C6 C7 1.3(4) . . . . ?
B1 N3 C6 C7 170.8(3) . . . . ?
N3 C6 C7 N4 -1.1(4) . . . . ?
C5 N4 C7 C6 0.5(4) . . . . ?
C8 N4 C7 C6 177.4(3) . . . . ?
C10 N5 C9 N6 -0.7(4) . . . . ?
B1 N5 C9 N6 -170.4(3) . . . . ?
C10 N5 C9 S3 175.3(3) . . . . ?
B1 N5 C9 S3 5.6(5) . . . . ?
C11 N6 C9 N5 0.0(4) . . . . ?
C12 N6 C9 N5 -176.8(3) . . . . ?
C11 N6 C9 S3 -176.2(3) . . . . ?
C12 N6 C9 S3 7.1(5) . . . . ?
Ir2 S3 C9 N5 104.2(3) . . . . ?
Ir2 S3 C9 N6 -80.4(3) . . . . ?
C9 N5 C10 C11 1.2(4) . . . . ?
B1 N5 C10 C11 171.6(3) . . . . ?
N5 C10 C11 N6 -1.2(4) . . . . ?
C9 N6 C11 C10 0.8(4) . . . . ?
C12 N6 C11 C10 177.5(3) . . . . ?
B1 Ir1 C13 C14 -83.4(2) . . . . ?
C17 Ir1 C13 C14 76.1(2) . . . . ?
C18 Ir1 C13 C14 110.5(2) . . . . ?
S1 Ir1 C13 C14 156.2(4) . . . . ?
S2 Ir1 C13 C14 -167.3(2) . . . . ?
B1 Ir1 C13 C20 157.1(3) . . . . ?
C14 Ir1 C13 C20 -119.5(3) . . . . ?
C17 Ir1 C13 C20 -43.4(3) . . . . ?
C18 Ir1 C13 C20 -9.0(2) . . . . ?
S1 Ir1 C13 C20 36.6(7) . . . . ?
S2 Ir1 C13 C20 73.1(2) . . . . ?
C20 C13 C14 C15 1.8(5) . . . . ?
Ir1 C13 C14 C15 -104.2(3) . . . . ?
C20 C13 C14 Ir1 106.0(3) . . . . ?
B1 Ir1 C14 C13 101.6(2) . . . . ?
C17 Ir1 C14 C13 -99.3(2) . . . . ?
C18 Ir1 C14 C13 -67.9(2) . . . . ?
S1 Ir1 C14 C13 -170.74(17) . . . . ?
S2 Ir1 C14 C13 14.3(2) . . . . ?
B1 Ir1 C14 C15 -137.6(3) . . . . ?
C13 Ir1 C14 C15 120.9(3) . . . . ?
C17 Ir1 C14 C15 21.5(3) . . . . ?
C18 Ir1 C14 C15 52.9(3) . . . . ?
S1 Ir1 C14 C15 -49.9(4) . . . . ?
S2 Ir1 C14 C15 135.2(2) . . . . ?
C13 C14 C15 C16 45.1(5) . . . . ?
Ir1 C14 C15 C16 -36.7(4) . . . . ?
C14 C15 C16 C17 33.5(5) . . . . ?
C15 C16 C17 C18 -96.3(4) . . . . ?
C15 C16 C17 Ir1 -14.3(4) . . . . ?
B1 Ir1 C17 C18 -171.4(3) . . . . ?
C14 Ir1 C17 C18 114.6(2) . . . . ?
C13 Ir1 C17 C18 77.3(2) . . . . ?
S1 Ir1 C17 C18 -92.0(2) . . . . ?
S2 Ir1 C17 C18 -1.9(2) . . . . ?
B1 Ir1 C17 C16 70.1(5) . . . . ?
C14 Ir1 C17 C16 -4.0(3) . . . . ?
C13 Ir1 C17 C16 -41.2(3) . . . . ?
C18 Ir1 C17 C16 -118.6(4) . . . . ?
S1 Ir1 C17 C16 149.4(3) . . . . ?
S2 Ir1 C17 C16 -120.5(2) . . . . ?
C16 C17 C18 C19 3.6(5) . . . . ?
Ir1 C17 C18 C19 -100.4(3) . . . . ?
C16 C17 C18 Ir1 104.1(3) . . . . ?
B1 Ir1 C18 C17 166.4(5) . . . . ?
C14 Ir1 C18 C17 -63.7(2) . . . . ?
C13 Ir1 C18 C17 -98.9(2) . . . . ?
S1 Ir1 C18 C17 88.9(2) . . . . ?
S2 Ir1 C18 C17 178.2(2) . . . . ?
B1 Ir1 C18 C19 -73.0(6) . . . . ?
C14 Ir1 C18 C19 56.9(2) . . . . ?
C13 Ir1 C18 C19 21.7(2) . . . . ?
C17 Ir1 C18 C19 120.6(3) . . . . ?
S1 Ir1 C18 C19 -150.6(2) . . . . ?
S2 Ir1 C18 C19 -61.2(2) . . . . ?
C17 C18 C19 C20 49.8(5) . . . . ?
Ir1 C18 C19 C20 -30.9(4) . . . . ?
C14 C13 C20 C19 -87.6(4) . . . . ?
Ir1 C13 C20 C19 -5.4(4) . . . . ?
C18 C19 C20 C13 25.4(5) . . . . ?
C26 Ir2 C21 C22 113.4(2) . . . . ?
C25 Ir2 C21 C22 75.2(2) . . . . ?
S3 Ir2 C21 C22 161.3(3) . . . . ?
Cl1 Ir2 C21 C22 -90.1(2) . . . . ?
C26 Ir2 C21 C28 -3.1(3) . . . . ?
C22 Ir2 C21 C28 -116.5(4) . . . . ?
C25 Ir2 C21 C28 -41.3(3) . . . . ?
S3 Ir2 C21 C28 44.8(6) . . . . ?
Cl1 Ir2 C21 C28 153.4(3) . . . . ?
C28 C21 C22 C23 -1.1(6) . . . . ?
Ir2 C21 C22 C23 -106.3(3) . . . . ?
C28 C21 C22 Ir2 105.2(3) . . . . ?
C26 Ir2 C22 C21 -66.4(2) . . . . ?
C25 Ir2 C22 C21 -101.9(2) . . . . ?
S3 Ir2 C22 C21 -169.86(19) . . . . ?
Cl1 Ir2 C22 C21 90.1(2) . . . . ?
C26 Ir2 C22 C23 53.0(3) . . . . ?
C25 Ir2 C22 C23 17.5(3) . . . . ?
C21 Ir2 C22 C23 119.4(4) . . . . ?
S3 Ir2 C22 C23 -50.5(4) . . . . ?
Cl1 Ir2 C22 C23 -150.5(3) . . . . ?
C21 C22 C23 C24 54.8(5) . . . . ?
Ir2 C22 C23 C24 -28.3(4) . . . . ?
C22 C23 C24 C25 24.7(5) . . . . ?
C23 C24 C25 C26 -91.8(4) . . . . ?
C23 C24 C25 Ir2 -10.4(4) . . . . ?
C22 Ir2 C25 C26 114.1(2) . . . . ?
C21 Ir2 C25 C26 76.1(2) . . . . ?
S3 Ir2 C25 C26 -89.9(2) . . . . ?
Cl1 Ir2 C25 C26 169.1(3) . . . . ?
C26 Ir2 C25 C24 -117.8(4) . . . . ?
C22 Ir2 C25 C24 -3.8(3) . . . . ?
C21 Ir2 C25 C24 -41.7(3) . . . . ?
S3 Ir2 C25 C24 152.2(3) . . . . ?
Cl1 Ir2 C25 C24 51.2(6) . . . . ?
C24 C25 C26 C27 3.7(6) . . . . ?
Ir2 C25 C26 C27 -103.7(4) . . . . ?
C24 C25 C26 Ir2 107.3(3) . . . . ?
C22 Ir2 C26 C25 -65.6(2) . . . . ?
C21 Ir2 C26 C25 -101.2(2) . . . . ?
S3 Ir2 C26 C25 89.1(2) . . . . ?
Cl1 Ir2 C26 C25 -173.4(2) . . . . ?
C22 Ir2 C26 C27 55.2(3) . . . . ?
C25 Ir2 C26 C27 120.8(4) . . . . ?
C21 Ir2 C26 C27 19.6(3) . . . . ?
S3 Ir2 C26 C27 -150.0(3) . . . . ?
Cl1 Ir2 C26 C27 -52.6(5) . . . . ?
C25 C26 C27 C28 48.2(6) . . . . ?
Ir2 C26 C27 C28 -33.1(5) . . . . ?
C22 C21 C28 C27 -92.8(5) . . . . ?
Ir2 C21 C28 C27 -13.8(4) . . . . ?
C26 C27 C28 C21 30.4(5) . . . . ?
