#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179685 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/07/7000711.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_7000711
loop_
_publ_author_name
'Shibata, Yusuke'
'Zhu, Baohua'
'Kume, Shoko'
'Nishihara, Hiroshi'
_publ_section_title
;
 Development of a versatile synthesis method for trinuclear Co(iii),
 Rh(iii), and Ir(iii) dithiolene complexes, and their crystal
 structures and multi-step redox properties
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              1939
_journal_page_last               1943
_journal_paper_doi               10.1039/b815560g
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_sum            'C36 H45 Ir3 S6'
_chemical_formula_weight         1246.68
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2008-10-14T18:44:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.333(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.543(10)
_cell_length_b                   14.718(11)
_cell_length_c                   12.958(10)
_cell_measurement_reflns_used    6408
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.208
_cell_volume                     2318(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device
;
Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17822
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    8.882
_exptl_absorpt_correction_T_max  0.6651
_exptl_absorpt_correction_T_min  0.2696
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.196
_refine_diff_density_min         -2.896
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         10251
_refine_ls_number_restraints     295
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_gt           0.083
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1003P)²+42.5353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2342
_reflns_number_gt                7640
_reflns_number_total             10251
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b815560g.txt
_cod_data_source_block           me5cpir
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7000711
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C1 C 0.8195(18) 0.2283(16) 0.8853(18) 0.025(3) Uani 1 d U . .
C2 C 0.8820(18) 0.2239(16) 0.8153(18) 0.025(3) Uani 1 d U . .
C3 C 0.8625(18) 0.2822(16) 0.7187(18) 0.025(3) Uani 1 d U . .
C4 C 0.7775(18) 0.3416(15) 0.6979(17) 0.025(3) Uani 1 d U . .
C5 C 0.6994(18) 0.3441(16) 0.7685(17) 0.025(3) Uani 1 d U . .
C6 C 0.7201(19) 0.2870(16) 0.8592(18) 0.026(3) Uani 1 d U . .
C10 C 1.003(2) -0.069(2) 1.046(2) 0.041(3) Uani 1 d U . .
C11 C 1.029(2) -0.009(2) 1.136(2) 0.041(3) Uani 1 d U . .
C12 C 1.127(2) 0.046(2) 1.129(2) 0.042(3) Uani 1 d U . .
C13 C 1.157(2) 0.017(2) 1.041(2) 0.041(3) Uani 1 d U . .
C14 C 1.087(2) -0.052(2) 0.988(2) 0.041(3) Uani 1 d U . .
C15 C 0.910(2) -0.142(2) 1.008(2) 0.050(5) Uani 1 d U . .
H15A H 0.8586 -0.1399 1.0539 0.075 Uiso 1 calc R . .
H15B H 0.9424 -0.2025 1.0106 0.075 Uiso 1 calc R . .
H15C H 0.8695 -0.1283 0.9341 0.075 Uiso 1 calc R . .
C16 C 0.963(3) -0.001(2) 1.217(2) 0.050(5) Uani 1 d U . .
H16A H 0.8841 -0.0019 1.1812 0.075 Uiso 1 calc R . .
H16B H 0.9804 0.0568 1.2558 0.075 Uiso 1 calc R . .
H16C H 0.9797 -0.0515 1.2677 0.075 Uiso 1 calc R . .
C18 C 1.260(2) 0.0468(17) 1.006(2) 0.039(6) Uani 1 d . . .
H18A H 1.2826 0.1073 1.035 0.059 Uiso 1 calc R . .
H18B H 1.2438 0.0488 0.9282 0.059 Uiso 1 calc R . .
H18C H 1.3196 0.0033 1.0331 0.059 Uiso 1 calc R . .
C19 C 1.086(2) -0.101(2) 0.882(2) 0.050(5) Uani 1 d U . .
H19A H 1.1067 -0.0585 0.8326 0.075 Uiso 1 calc R . .
H19B H 1.0122 -0.1251 0.851 0.075 Uiso 1 calc R . .
H19C H 1.1389 -0.1518 0.8961 0.075 Uiso 1 calc R . .
C20 C 0.885(2) 0.311(2) 0.344(2) 0.040(4) Uani 1 d U . .
C21 C 0.983(2) 0.362(2) 0.390(2) 0.040(6) Uani 1 d . . .
C22 C 0.958(3) 0.453(2) 0.401(3) 0.048(4) Uani 1 d U . .
C23 C 0.841(3) 0.468(2) 0.360(2) 0.047(3) Uani 1 d U . .
C24 C 0.799(2) 0.383(2) 0.320(2) 0.044(3) Uani 1 d U . .
C25 C 0.879(4) 0.215(2) 0.318(3) 0.068(11) Uani 1 d . . .
H25A H 0.9057 0.2042 0.2546 0.102 Uiso 1 calc R . .
H25B H 0.8022 0.194 0.3052 0.102 Uiso 1 calc R . .
H25C H 0.9242 0.1804 0.3783 0.102 Uiso 1 calc R . .
C26 C 1.081(3) 0.306(4) 0.399(3) 0.102(19) Uani 1 d . . .
H26A H 1.059 0.243 0.3831 0.153 Uiso 1 calc R . .
H26B H 1.1278 0.3108 0.4713 0.153 Uiso 1 calc R . .
H26C H 1.1214 0.3279 0.3479 0.153 Uiso 1 calc R . .
C27 C 1.036(3) 0.527(2) 0.446(3) 0.054(5) Uani 1 d U . .
H27A H 1.1108 0.5024 0.4668 0.082 Uiso 1 calc R . .
H27B H 1.0162 0.5515 0.5094 0.082 Uiso 1 calc R . .
H27C H 1.0314 0.5747 0.3933 0.082 Uiso 1 calc R . .
C28 C 0.785(3) 0.556(3) 0.354(3) 0.061(5) Uani 1 d U . .
H28A H 0.768 0.5695 0.4223 0.092 Uiso 1 calc R . .
H28B H 0.7166 0.5542 0.2976 0.092 Uiso 1 calc R . .
H28C H 0.833 0.6039 0.3378 0.092 Uiso 1 calc R . .
C29 C 0.680(2) 0.360(3) 0.273(2) 0.053(9) Uani 1 d . . .
H29A H 0.6335 0.4066 0.2942 0.08 Uiso 1 calc R . .
H29B H 0.6635 0.3008 0.2986 0.08 Uiso 1 calc R . .
H29C H 0.6661 0.3592 0.1952 0.08 Uiso 1 calc R . .
C30 C 0.3747(19) 0.373(3) 0.969(2) 0.049(8) Uani 1 d . . .
C31 C 0.326(2) 0.353(2) 0.858(3) 0.050(6) Uani 1 d U . .
C32 C 0.3254(19) 0.430(2) 0.798(2) 0.037(7) Uani 1 d . . .
C33 C 0.3793(18) 0.4991(16) 0.8610(18) 0.026(4) Uani 1 d U . .
C34 C 0.4116(18) 0.4603(16) 0.9722(18) 0.025(4) Uani 1 d U . .
C35 C 0.393(3) 0.304(2) 1.061(2) 0.049(7) Uani 1 d U . .
H35A H 0.4023 0.2433 1.0341 0.074 Uiso 1 calc R . .
H35B H 0.3287 0.3047 1.0916 0.074 Uiso 1 calc R . .
H35C H 0.4587 0.3211 1.1158 0.074 Uiso 1 calc R . .
C36 C 0.282(3) 0.260(2) 0.822(3) 0.053(6) Uani 1 d U . .
H36A H 0.2014 0.2604 0.8077 0.079 Uiso 1 calc R . .
H36B H 0.3118 0.2156 0.8782 0.079 Uiso 1 calc R . .
H36C H 0.3038 0.2432 0.7571 0.079 Uiso 1 calc R . .
C37 C 0.281(2) 0.4380(18) 0.6787(19) 0.033(5) Uani 1 d U . .
H37A H 0.2044 0.4598 0.6631 0.049 Uiso 1 calc R . .
H37B H 0.2826 0.3783 0.6458 0.049 Uiso 1 calc R . .
H37C H 0.3255 0.4809 0.6499 0.049 Uiso 1 calc R . .
C38 C 0.400(3) 0.596(2) 0.841(3) 0.058(9) Uani 1 d . . .
H38A H 0.3983 0.6042 0.766 0.088 Uiso 1 calc R . .
H38B H 0.4722 0.6135 0.8853 0.088 Uiso 1 calc R . .
H38C H 0.3429 0.6334 0.8598 0.088 Uiso 1 calc R . .
C39 C 0.464(2) 0.5212(19) 1.071(2) 0.043(7) Uani 1 d . . .
H39A H 0.4384 0.5004 1.1323 0.065 Uiso 1 calc R . .
H39B H 0.441 0.5845 1.0547 0.065 Uiso 1 calc R . .
H39C H 0.544 0.517 1.0862 0.065 Uiso 1 calc R . .
S1 S 0.8435(5) 0.1562(4) 0.9955(5) 0.0269(12) Uani 1 d . . .
S2 S 0.9956(5) 0.1480(4) 0.8376(5) 0.0309(13) Uani 1 d . . .
S3 S 0.9454(5) 0.2751(4) 0.6299(5) 0.0291(13) Uani 1 d . . .
S4 S 0.7450(5) 0.4080(4) 0.5846(5) 0.0328(14) Uani 1 d . . .
S5 S 0.5863(5) 0.4160(4) 0.7438(5) 0.0315(13) Uani 1 d . . .
S6 S 0.6317(5) 0.2904(4) 0.9451(5) 0.0287(12) Uani 1 d . . .
Ir1 Ir 0.99458(7) 0.07472(6) 0.98942(7) 0.0260(2) Uani 1 d . . .
Ir2 Ir 0.86962(8) 0.36810(6) 0.49376(7) 0.0295(2) Uani 1 d . . .
Ir3 Ir 0.49584(7) 0.38823(6) 0.86963(7) 0.0281(2) Uani 1 d . . .
C17 C 1.181(3) 0.113(2) 1.213(3) 0.050(5) Uani 1 d U . .
H17A H 1.2485 0.1357 1.1966 0.075 Uiso 1 calc R . .
H17B H 1.1991 0.0834 1.2826 0.075 Uiso 1 calc R . .
H17C H 1.1307 0.1638 1.2133 0.075 Uiso 1 calc R . .
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 0 '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'
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
C2 C1 C6 118(2) . . ?
C2 C1 S1 120.9(18) . . ?
C6 C1 S1 120.3(17) . . ?
C1 C2 C3 123(2) . . ?
C1 C2 S2 120.0(18) . . ?
C3 C2 S2 117.3(16) . . ?
C4 C3 C2 120(2) . . ?
C4 C3 S3 118.6(18) . . ?
C2 C3 S3 121.5(17) . . ?
C3 C4 C5 120(2) . . ?
C3 C4 S4 122.9(18) . . ?
C5 C4 S4 117.0(16) . . ?
C6 C5 C4 119(2) . . ?
C6 C5 S5 119.3(17) . . ?
C4 C5 S5 122.1(17) . . ?
C5 C6 C1 120(2) . . ?
C5 C6 S6 119.7(17) . . ?
C1 C6 S6 119.9(17) . . ?
C11 C10 C14 106(2) . . ?
C11 C10 C15 133(3) . . ?
C14 C10 C15 122(3) . . ?
C11 C10 Ir1 70.8(17) . . ?
C14 C10 Ir1 69.7(16) . . ?
C15 C10 Ir1 124.5(19) . . ?
C10 C11 C12 108(2) . . ?
C10 C11 C16 125(3) . . ?
C12 C11 C16 127(3) . . ?
C10 C11 Ir1 71.7(16) . . ?
C12 C11 Ir1 68.5(15) . . ?
C16 C11 Ir1 122(2) . . ?
C13 C12 C11 106(3) . . ?
C13 C12 C17 130(3) . . ?
C11 C12 C17 123(3) . . ?
C13 C12 Ir1 70.7(17) . . ?
C11 C12 Ir1 71.9(16) . . ?
C17 C12 Ir1 126(2) . . ?
C12 C13 C14 112(3) . . ?
C12 C13 C18 126(3) . . ?
C14 C13 C18 122(3) . . ?
C12 C13 Ir1 72.7(17) . . ?
C14 C13 Ir1 73.4(17) . . ?
C18 C13 Ir1 126.7(19) . . ?
C13 C14 C10 108(3) . . ?
C13 C14 C19 130(3) . . ?
C10 C14 C19 122(3) . . ?
C13 C14 Ir1 69.2(17) . . ?
C10 C14 Ir1 71.8(16) . . ?
C19 C14 Ir1 121(2) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 126(3) . . ?
C21 C20 C24 103(3) . . ?
C25 C20 C24 131(3) . . ?
C21 C20 Ir2 71.6(16) . . ?
C25 C20 Ir2 125(2) . . ?
C24 C20 Ir2 71.9(16) . . ?
C22 C21 C20 111(3) . . ?
C22 C21 C26 138(4) . . ?
C20 C21 C26 111(3) . . ?
C22 C21 Ir2 72.7(18) . . ?
C20 C21 Ir2 69.8(15) . . ?
C26 C21 Ir2 130(2) . . ?
C21 C22 C23 110(3) . . ?
C21 C22 C27 127(3) . . ?
C23 C22 C27 122(3) . . ?
C21 C22 Ir2 70.5(17) . . ?
C23 C22 Ir2 71.5(18) . . ?
C27 C22 Ir2 124(2) . . ?
C24 C23 C22 104(3) . . ?
C24 C23 C28 129(3) . . ?
C22 C23 C28 126(3) . . ?
C24 C23 Ir2 70.7(18) . . ?
C22 C23 Ir2 70.3(18) . . ?
C28 C23 Ir2 128(2) . . ?
C23 C24 C20 112(2) . . ?
C23 C24 C29 126(3) . . ?
C20 C24 C29 122(3) . . ?
C23 C24 Ir2 72.3(17) . . ?
C20 C24 Ir2 68.4(15) . . ?
C29 C24 Ir2 120.2(18) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C30 C31 106(3) . . ?
C34 C30 C35 128(3) . . ?
C31 C30 C35 126(3) . . ?
C34 C30 Ir3 69.5(15) . . ?
C31 C30 Ir3 68.2(15) . . ?
C35 C30 Ir3 122(2) . . ?
C32 C31 C30 110(3) . . ?
C32 C31 C36 129(3) . . ?
C30 C31 C36 121(3) . . ?
C32 C31 Ir3 73.2(16) . . ?
C30 C31 Ir3 73.5(16) . . ?
C36 C31 Ir3 121(2) . . ?
C33 C32 C31 110(2) . . ?
C33 C32 C37 124(2) . . ?
C31 C32 C37 126(3) . . ?
C33 C32 Ir3 70.8(14) . . ?
C31 C32 Ir3 70.1(16) . . ?
C37 C32 Ir3 122.1(16) . . ?
C32 C33 C38 134(3) . . ?
C32 C33 C34 106(2) . . ?
C38 C33 C34 121(2) . . ?
C32 C33 Ir3 72.7(14) . . ?
C38 C33 Ir3 125.9(18) . . ?
C34 C33 Ir3 69.5(12) . . ?
C30 C34 C33 108(2) . . ?
C30 C34 C39 130(2) . . ?
C33 C34 C39 121(2) . . ?
C30 C34 Ir3 74.4(14) . . ?
C33 C34 Ir3 69.9(12) . . ?
C39 C34 Ir3 127.7(17) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C1 S1 Ir1 105.7(8) . . ?
C2 S2 Ir1 105.4(8) . . ?
C3 S3 Ir2 106.1(8) . . ?
C4 S4 Ir2 104.4(8) . . ?
C5 S5 Ir3 107.0(8) . . ?
C6 S6 Ir3 105.7(8) . . ?
C13 Ir1 C12 36.6(10) . . ?
C13 Ir1 C14 37.5(11) . . ?
C12 Ir1 C14 62.9(11) . . ?
C13 Ir1 C11 62.9(11) . . ?
C12 Ir1 C11 39.6(10) . . ?
C14 Ir1 C11 62.8(11) . . ?
C13 Ir1 C10 63.8(11) . . ?
C12 Ir1 C10 64.8(11) . . ?
C14 Ir1 C10 38.5(10) . . ?
C11 Ir1 C10 37.5(11) . . ?
C13 Ir1 S2 104.5(8) . . ?
C12 Ir1 S2 130.9(8) . . ?
C14 Ir1 S2 106.4(8) . . ?
C11 Ir1 S2 167.3(8) . . ?
C10 Ir1 S2 137.2(8) . . ?
C13 Ir1 S1 159.3(8) . . ?
C12 Ir1 S1 123.3(8) . . ?
C14 Ir1 S1 154.1(8) . . ?
C11 Ir1 S1 104.7(8) . . ?
C10 Ir1 S1 117.6(7) . . ?
S2 Ir1 S1 87.9(2) . . ?
C20 Ir2 C21 38.6(10) . . ?
C20 Ir2 C24 39.7(11) . . ?
C21 Ir2 C24 62.6(9) . . ?
C20 Ir2 C22 64.1(11) . . ?
C21 Ir2 C22 36.8(12) . . ?
C24 Ir2 C22 61.5(11) . . ?
C20 Ir2 C23 66.0(11) . . ?
C21 Ir2 C23 63.7(11) . . ?
C24 Ir2 C23 37.0(12) . . ?
C22 Ir2 C23 38.2(11) . . ?
C20 Ir2 S3 110.8(8) . . ?
C21 Ir2 S3 104.1(7) . . ?
C24 Ir2 S3 147.4(9) . . ?
C22 Ir2 S3 126.7(9) . . ?
C23 Ir2 S3 164.8(8) . . ?
C20 Ir2 S4 142.6(8) . . ?
C21 Ir2 S4 166.4(8) . . ?
C24 Ir2 S4 110.3(7) . . ?
C22 Ir2 S4 130.1(9) . . ?
C23 Ir2 S4 103.4(8) . . ?
S3 Ir2 S4 87.8(2) . . ?
C31 Ir3 C34 62.4(10) . . ?
C31 Ir3 C33 62.3(11) . . ?
C34 Ir3 C33 40.6(8) . . ?
C31 Ir3 C32 36.7(11) . . ?
C34 Ir3 C32 63.3(10) . . ?
C33 Ir3 C32 36.5(10) . . ?
C31 Ir3 C30 38.3(10) . . ?
C34 Ir3 C30 36.1(12) . . ?
C33 Ir3 C30 63.9(12) . . ?
C32 Ir3 C30 62.8(10) . . ?
C31 Ir3 S5 131.3(9) . . ?
C34 Ir3 S5 140.1(7) . . ?
C33 Ir3 S5 106.3(6) . . ?
C32 Ir3 S5 104.8(6) . . ?
C30 Ir3 S5 167.5(8) . . ?
C31 Ir3 S6 120.2(9) . . ?
C34 Ir3 S6 118.5(6) . . ?
C33 Ir3 S6 157.7(6) . . ?
C32 Ir3 S6 155.8(8) . . ?
C30 Ir3 S6 103.6(9) . . ?
S5 Ir3 S6 88.2(2) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
C1 C2 1.34(3) . ?
C1 C6 1.49(3) . ?
C1 S1 1.74(2) . ?
C2 C3 1.49(3) . ?
C2 S2 1.78(2) . ?
C3 C4 1.35(3) . ?
C3 S3 1.73(2) . ?
C4 C5 1.50(3) . ?
C4 S4 1.73(2) . ?
C5 C6 1.42(3) . ?
C5 S5 1.74(2) . ?
C6 S6 1.76(2) . ?
C10 C11 1.43(4) . ?
C10 C14 1.46(4) . ?
C10 C15 1.58(4) . ?
C10 Ir1 2.23(3) . ?
C11 C12 1.49(4) . ?
C11 C16 1.50(4) . ?
C11 Ir1 2.22(3) . ?
C12 C13 1.36(4) . ?
C12 C17 1.50(4) . ?
C12 Ir1 2.18(3) . ?
C13 C14 1.40(4) . ?
C13 C18 1.54(4) . ?
C13 Ir1 2.15(3) . ?
C14 C19 1.55(4) . ?
C14 Ir1 2.20(3) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C21 1.44(4) . ?
C20 C25 1.46(4) . ?
C20 C24 1.49(4) . ?
C20 Ir2 2.17(3) . ?
C21 C22 1.39(5) . ?
C21 C26 1.45(4) . ?
C21 Ir2 2.19(3) . ?
C22 C23 1.46(4) . ?
C22 C27 1.48(4) . ?
C22 Ir2 2.22(3) . ?
C23 C24 1.41(5) . ?
C23 C28 1.46(5) . ?
C23 Ir2 2.23(3) . ?
C24 C29 1.50(4) . ?
C24 Ir2 2.21(3) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C34 1.36(4) . ?
C30 C31 1.44(4) . ?
C30 C35 1.54(4) . ?
C30 Ir3 2.23(2) . ?
C31 C32 1.37(4) . ?
C31 C36 1.51(5) . ?
C31 Ir3 2.16(3) . ?
C32 C33 1.37(4) . ?
C32 C37 1.51(3) . ?
C32 Ir3 2.20(2) . ?
C33 C38 1.48(4) . ?
C33 C34 1.51(3) . ?
C33 Ir3 2.17(2) . ?
C34 C39 1.56(3) . ?
C34 Ir3 2.17(2) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
S1 Ir1 2.261(6) . ?
S2 Ir1 2.246(6) . ?
S3 Ir2 2.249(6) . ?
S4 Ir2 2.255(6) . ?
S5 Ir3 2.242(6) . ?
S6 Ir3 2.260(6) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
