#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:44:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178721 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/32/4083253.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_4083253
loop_
_publ_author_name
'Adams, Richard D.'
'Chen, Mingwei'
'Elpitiya, Gaya'
'Zhang, Qiang'
_publ_section_title
;
 Synthesis and Characterizations of Bismuth-Bridged Triiridium Carbonyl
 Complexes Containing Germyl/Germylene and Stannyl/Stannylene Ligands
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              7264
_journal_paper_doi               10.1021/om300813t
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C14 H10 Bi0.33 Ir O2 Sn'
_chemical_formula_weight         590.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_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                120.00
_cell_formula_units_Z            12
_cell_length_a                   12.4372(3)
_cell_length_b                   12.4372(3)
_cell_length_c                   38.7624(19)
_cell_measurement_reflns_used    8062
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.16
_cell_volume                     5192.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  '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  0.0853
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            62262
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.05
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    12.489
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.569883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    2.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
'The unit cell contain solvent molecules(Total Potential Solvent Accessible Void Vol is 1020.0 Ang^3 and Electron Count/Cell is 373) which have been treated as a diffuse contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON.'
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         6166
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0450
_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)+(0.0540P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                5411
_reflns_number_total             6166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300813t_si_001.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P31c
_cod_database_code               4083253
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir -0.02191(6) 0.12096(6) 0.766584(15) 0.05396(18) Uani 1 1 d . . .
Ir2 Ir 0.35462(6) 0.54501(6) 0.523494(14) 0.05132(17) Uani 1 1 d . . .
Bi1 Bi 0.0000 0.0000 0.70997(3) 0.0690(3) Uani 1 3 d S . .
Bi2 Bi 0.3333 0.6667 0.58015(3) 0.0587(3) Uani 1 3 d S . .
Sn1 Sn 0.22265(11) 0.26118(11) 0.76267(3) 0.0643(3) Uani 1 1 d D . .
Sn2 Sn 0.59435(10) 0.70520(12) 0.52756(3) 0.0585(3) Uani 1 1 d . . .
C1 C -0.0231(19) 0.1486(19) 0.8156(7) 0.101(8) Uani 1 1 d . . .
C2 C -0.038(2) 0.240(2) 0.7429(6) 0.093(7) Uani 1 1 d . . .
C3 C 0.376(2) 0.426(2) 0.5464(6) 0.095(7) Uani 1 1 d . . .
C4 C 0.3575(17) 0.5091(18) 0.4764(4) 0.063(5) Uani 1 1 d . . .
C5A C 0.294(2) 0.336(2) 0.7126(5) 0.067(9) Uiso 0.50 1 d PGD A 1
C6A C 0.2214(17) 0.341(3) 0.6861(6) 0.078(10) Uiso 0.50 1 d PG A 1
H6A H 0.1363 0.3066 0.6892 0.093 Uiso 0.50 1 calc PR A 1
C7A C 0.276(2) 0.398(3) 0.6550(5) 0.14(2) Uiso 0.50 1 d PG A 1
H7A H 0.2273 0.4008 0.6372 0.169 Uiso 0.50 1 calc PR A 1
C8A C 0.403(2) 0.449(3) 0.6503(5) 0.081(11) Uiso 0.50 1 d PG A 1
H8A H 0.4396 0.4868 0.6295 0.097 Uiso 0.50 1 calc PR A 1
C9A C 0.4759(17) 0.444(2) 0.6768(7) 0.113(17) Uiso 0.50 1 d PG A 1
H9A H 0.5610 0.4789 0.6737 0.136 Uiso 0.50 1 calc PR A 1
C10A C 0.421(2) 0.388(2) 0.7079(5) 0.062(9) Uiso 0.50 1 d PG A 1
H10A H 0.4701 0.3848 0.7257 0.075 Uiso 0.50 1 calc PR A 1
C5B C 0.314(2) 0.386(2) 0.7209(5) 0.089(13) Uiso 0.50 1 d PGD A 2
C6B C 0.314(2) 0.498(2) 0.7175(6) 0.082(10) Uiso 0.50 1 d PG A 2
H6B H 0.2762 0.5213 0.7342 0.099 Uiso 0.50 1 calc PR A 2
C7B C 0.371(3) 0.5735(19) 0.6891(7) 0.113(15) Uiso 0.50 1 d PG A 2
H7B H 0.3708 0.6480 0.6869 0.136 Uiso 0.50 1 calc PR A 2
C8B C 0.427(3) 0.538(2) 0.6642(6) 0.100(13) Uiso 0.50 1 d PG A 2
H8B H 0.4649 0.5889 0.6452 0.119 Uiso 0.50 1 calc PR A 2
C9B C 0.427(2) 0.427(2) 0.6676(6) 0.108(14) Uiso 0.50 1 d PG A 2
H9B H 0.4644 0.4030 0.6509 0.129 Uiso 0.50 1 calc PR A 2
C10B C 0.370(2) 0.3508(18) 0.6959(6) 0.061(8) Uiso 0.50 1 d PG A 2
H10B H 0.3699 0.2762 0.6982 0.073 Uiso 0.50 1 calc PR A 2
C11 C 0.3269(7) 0.3841(9) 0.8034(3) 0.075(5) Uani 1 1 d G A .
C12 C 0.3044(8) 0.3469(9) 0.8378(3) 0.102(7) Uani 1 1 d G . .
H12 H 0.2499 0.2642 0.8432 0.122 Uiso 1 1 calc R A .
C13 C 0.3635(8) 0.4332(11) 0.8639(3) 0.126(9) Uani 1 1 d G A .
H13 H 0.3485 0.4083 0.8869 0.152 Uiso 1 1 calc R . .
C14 C 0.4449(9) 0.5568(11) 0.8558(4) 0.131(9) Uani 1 1 d GU . .
H14 H 0.4844 0.6146 0.8733 0.157 Uiso 1 1 calc R A .
C15 C 0.4673(8) 0.5940(9) 0.8215(4) 0.167(13) Uani 1 1 d GU A .
H15 H 0.5218 0.6767 0.8160 0.200 Uiso 1 1 calc R . .
C16 C 0.4083(7) 0.5077(10) 0.7953(3) 0.115(9) Uani 1 1 d G . .
H16 H 0.4234 0.5326 0.7724 0.138 Uiso 1 1 calc R A .
O1 O -0.0240(8) 0.1727(13) 0.8430(3) 0.151(9) Uani 1 1 d G A .
O2 O -0.0528(12) 0.3141(14) 0.7299(4) 0.140(7) Uani 1 1 d G A .
C17A C 0.688(3) 0.706(3) 0.5720(7) 0.064(12) Uiso 0.50 1 d PG B 1
C18A C 0.678(2) 0.601(2) 0.5880(7) 0.080(10) Uiso 0.50 1 d PG B 1
H18A H 0.6285 0.5233 0.5782 0.097 Uiso 0.50 1 calc PR B 1
C19A C 0.741(3) 0.613(3) 0.6186(7) 0.122(18) Uiso 0.50 1 d PG B 1
H19A H 0.7341 0.5433 0.6293 0.147 Uiso 0.50 1 calc PR B 1
C20A C 0.814(3) 0.730(4) 0.6331(8) 0.107(15) Uiso 0.50 1 d PG B 1
H20A H 0.8569 0.7380 0.6536 0.128 Uiso 0.50 1 calc PR B 1
C21A C 0.824(4) 0.835(3) 0.6171(11) 0.25(4) Uiso 0.50 1 d PG B 1
H21A H 0.8736 0.9126 0.6269 0.294 Uiso 0.50 1 calc PR B 1
C22A C 0.761(4) 0.823(2) 0.5865(11) 0.17(3) Uiso 0.50 1 d PG B 1
H22A H 0.7679 0.8926 0.5758 0.205 Uiso 0.50 1 calc PR B 1
C17B C 0.688(3) 0.728(3) 0.5776(6) 0.10(2) Uiso 0.50 1 d PG B 2
C18B C 0.759(3) 0.671(3) 0.5819(6) 0.084(11) Uiso 0.50 1 d PG B 2
H18B H 0.7792 0.6382 0.5630 0.101 Uiso 0.50 1 calc PR B 2
C19B C 0.801(2) 0.663(2) 0.6146(7) 0.070(10) Uiso 0.50 1 d PG B 2
H19B H 0.8486 0.6249 0.6176 0.084 Uiso 0.50 1 calc PR B 2
C20B C 0.772(3) 0.712(3) 0.6430(5) 0.13(2) Uiso 0.50 1 d PG B 2
H20B H 0.7996 0.7066 0.6648 0.158 Uiso 0.50 1 calc PR B 2
C21B C 0.701(3) 0.769(3) 0.6386(7) 0.091(12) Uiso 0.50 1 d PG B 2
H21B H 0.6809 0.8013 0.6576 0.109 Uiso 0.50 1 calc PR B 2
C22B C 0.659(3) 0.776(3) 0.6059(8) 0.104(14) Uiso 0.50 1 d PG B 2
H22B H 0.6114 0.8144 0.6030 0.125 Uiso 0.50 1 calc PR B 2
C23 C 0.7210(6) 0.7324(7) 0.4861(2) 0.074(5) Uani 1 1 d G B .
C24 C 0.8436(6) 0.7653(9) 0.4927(3) 0.107(8) Uani 1 1 d G . .
H24 H 0.8709 0.7711 0.5153 0.128 Uiso 1 1 calc R B .
C25 C 0.9252(6) 0.7895(9) 0.4654(4) 0.115(8) Uani 1 1 d GU B .
H25 H 1.0072 0.8116 0.4698 0.138 Uiso 1 1 calc R . .
C26 C 0.8843(8) 0.7808(9) 0.4316(3) 0.113(8) Uani 1 1 d GU . .
H26 H 0.9389 0.7970 0.4134 0.136 Uiso 1 1 calc R B .
C27 C 0.7617(8) 0.7479(9) 0.4251(3) 0.105(7) Uani 1 1 d GU B .
H27 H 0.7344 0.7421 0.4025 0.127 Uiso 1 1 calc R . .
C28 C 0.6800(7) 0.7237(7) 0.4523(2) 0.076(5) Uani 1 1 d G . .
H28 H 0.5980 0.7016 0.4479 0.092 Uiso 1 1 calc R B .
O3 O 0.3802(11) 0.3503(12) 0.5624(3) 0.121(6) Uani 1 1 d G B .
O4 O 0.3647(7) 0.4863(11) 0.4488(3) 0.109(5) Uani 1 1 d G B .
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'
Bi Bi -4.1077 10.2566 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
C2 Ir1 C1 109.6(11) . .
C2 Ir1 Sn1 92.5(7) . 2
C1 Ir1 Sn1 94.9(6) . 2
C2 Ir1 Sn1 89.4(7) . .
C1 Ir1 Sn1 92.7(6) . .
Sn1 Ir1 Sn1 171.06(5) 2 .
C2 Ir1 Bi1 97.0(8) . .
C1 Ir1 Bi1 153.3(8) . .
Sn1 Ir1 Bi1 85.74(3) 2 .
Sn1 Ir1 Bi1 85.37(3) . .
C2 Ir1 Ir1 137.2(7) . 3
C1 Ir1 Ir1 98.4(8) . 3
Sn1 Ir1 Ir1 117.25(4) 2 3
Sn1 Ir1 Ir1 56.72(4) . 3
Bi1 Ir1 Ir1 58.535(16) . 3
C2 Ir1 Ir1 139.9(8) . 2
C1 Ir1 Ir1 99.6(7) . 2
Sn1 Ir1 Ir1 57.36(4) 2 2
Sn1 Ir1 Ir1 116.61(4) . 2
Bi1 Ir1 Ir1 58.535(16) . 2
Ir1 Ir1 Ir1 60.0 3 2
C3 Ir2 C4 104.5(9) . .
C3 Ir2 Sn2 90.9(8) . .
C4 Ir2 Sn2 95.1(6) . .
C3 Ir2 Sn2 91.3(8) . 3_565
C4 Ir2 Sn2 93.1(6) . 3_565
Sn2 Ir2 Sn2 170.72(5) . 3_565
C3 Ir2 Bi2 98.4(7) . .
C4 Ir2 Bi2 157.1(6) . .
Sn2 Ir2 Bi2 85.42(3) . .
Sn2 Ir2 Bi2 85.34(3) 3_565 .
C3 Ir2 Ir2 139.3(8) . 2_665
C4 Ir2 Ir2 102.8(6) . 2_665
Sn2 Ir2 Ir2 57.01(4) . 2_665
Sn2 Ir2 Ir2 116.75(3) 3_565 2_665
Bi2 Ir2 Ir2 58.499(15) . 2_665
C3 Ir2 Ir2 139.5(7) . 3_565
C4 Ir2 Ir2 101.8(5) . 3_565
Sn2 Ir2 Ir2 116.89(4) . 3_565
Sn2 Ir2 Ir2 56.87(3) 3_565 3_565
Bi2 Ir2 Ir2 58.499(15) . 3_565
Ir2 Ir2 Ir2 60.0 2_665 3_565
Ir1 Bi1 Ir1 62.93(3) 3 .
Ir1 Bi1 Ir1 62.93(3) 3 2
Ir1 Bi1 Ir1 62.93(3) . 2
Ir2 Bi2 Ir2 63.00(3) 2_665 3_565
Ir2 Bi2 Ir2 63.00(3) 2_665 .
Ir2 Bi2 Ir2 63.00(3) 3_565 .
C11 Sn1 C5B 97.4(8) . .
C11 Sn1 C5A 112.8(8) . .
C5B Sn1 C5A 16.9(9) . .
C11 Sn1 Ir1 121.3(3) . 3
C5B Sn1 Ir1 129.1(7) . 3
C5A Sn1 Ir1 112.6(7) . 3
C11 Sn1 Ir1 121.1(2) . .
C5B Sn1 Ir1 122.6(7) . .
C5A Sn1 Ir1 115.4(7) . .
Ir1 Sn1 Ir1 65.92(4) 3 .
C17A Sn2 C23 104.8(9) . .
C17A Sn2 C17B 8.4(13) . .
C23 Sn2 C17B 109.6(9) . .
C17A Sn2 Ir2 118.2(8) . .
C23 Sn2 Ir2 122.4(2) . .
C17B Sn2 Ir2 118.3(9) . .
C17A Sn2 Ir2 123.4(9) . 2_665
C23 Sn2 Ir2 119.1(2) . 2_665
C17B Sn2 Ir2 115.2(8) . 2_665
Ir2 Sn2 Ir2 66.13(4) . 2_665
O1 C1 Ir1 174(2) . .
O2 C2 Ir1 175(2) . .
O3 C3 Ir2 174(2) . .
O4 C4 Ir2 175.9(16) . .
C10A C5A C6A 120.0 . .
C10A C5A Sn1 116.5(13) . .
C6A C5A Sn1 123.4(13) . .
C7A C6A C5A 120.0 . .
C7A C6A H6A 120.0 . .
C5A C6A H6A 120.0 . .
C6A C7A C8A 120.0 . .
C6A C7A H7A 120.0 . .
C8A C7A H7A 120.0 . .
C7A C8A C9A 120.0 . .
C7A C8A H8A 120.0 . .
C9A C8A H8A 120.0 . .
C10A C9A C8A 120.00(6) . .
C10A C9A H9A 120.0 . .
C8A C9A H9A 120.0 . .
C9A C10A C5A 120.0 . .
C9A C10A H10A 120.0 . .
C5A C10A H10A 120.0 . .
C6B C5B C10B 120.0 . .
C6B C5B Sn1 122.3(14) . .
C10B C5B Sn1 117.7(14) . .
C5B C6B C7B 120.0 . .
C5B C6B H6B 120.0 . .
C7B C6B H6B 120.0 . .
C6B C7B C8B 120.0 . .
C6B C7B H7B 120.0 . .
C8B C7B H7B 120.0 . .
C9B C8B C7B 120.0 . .
C9B C8B H8B 120.0 . .
C7B C8B H8B 120.0 . .
C10B C9B C8B 120.0 . .
C10B C9B H9B 120.0 . .
C8B C9B H9B 120.0 . .
C9B C10B C5B 120.0 . .
C9B C10B H10B 120.0 . .
C5B C10B H10B 120.0 . .
C16 C11 C12 119.9 . .
C16 C11 Sn1 118.2(3) . .
C12 C11 Sn1 121.5(3) . .
C13 C12 C11 120.0 . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 120.1 . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 120.0 . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C11 120.1 . .
C15 C16 H16 119.9 . .
C11 C16 H16 119.9 . .
C22A C17A C18A 120.1 . .
C22A C17A Sn2 114.6(19) . .
C18A C17A Sn2 125.3(19) . .
C17A C18A C19A 119.9 . .
C17A C18A H18A 120.0 . .
C19A C18A H18A 120.0 . .
C20A C19A C18A 120.0 . .
C20A C19A H19A 120.0 . .
C18A C19A H19A 120.0 . .
C21A C20A C19A 120.1 . .
C21A C20A H20A 120.0 . .
C19A C20A H20A 120.0 . .
C20A C21A C22A 119.95(6) . .
C20A C21A H21A 120.0 . .
C22A C21A H21A 120.0 . .
C17A C22A C21A 120.0 . .
C17A C22A H22A 120.0 . .
C21A C22A H22A 120.0 . .
C22B C17B C18B 120.1 . .
C22B C17B Sn2 120.7(16) . .
C18B C17B Sn2 118.2(16) . .
C17B C18B C19B 119.9 . .
C17B C18B H18B 120.0 . .
C19B C18B H18B 120.1 . .
C20B C19B C18B 120.0 . .
C20B C19B H19B 120.0 . .
C18B C19B H19B 120.0 . .
C19B C20B C21B 120.0 . .
C19B C20B H20B 120.0 . .
C21B C20B H20B 120.0 . .
C20B C21B C22B 120.0 . .
C20B C21B H21B 120.0 . .
C22B C21B H21B 120.0 . .
C17B C22B C21B 120.0 . .
C17B C22B H22B 120.0 . .
C21B C22B H22B 120.0 . .
C24 C23 C28 120.0 . .
C24 C23 Sn2 121.2(3) . .
C28 C23 Sn2 118.7(3) . .
C23 C24 C25 120.0 . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C27 119.9 . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C28 C27 C26 120.1 . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C23 120.0 . .
C27 C28 H28 120.0 . .
C23 C28 H28 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C2 1.837(19) .
Ir1 C1 1.93(3) .
Ir1 Sn1 2.6288(14) 2
Ir1 Sn1 2.6478(14) .
Ir1 Bi1 2.7501(11) .
Ir1 Ir1 2.8709(11) 3
Ir1 Ir1 2.8709(11) 2
Ir2 C3 1.85(3) .
Ir2 C4 1.883(14) .
Ir2 Sn2 2.6350(13) .
Ir2 Sn2 2.6393(13) 3_565
Ir2 Bi2 2.7537(10) .
Ir2 Ir2 2.8775(11) 2_665
Ir2 Ir2 2.8776(11) 3_565
Bi1 Ir1 2.7500(11) 3
Bi1 Ir1 2.7501(11) 2
Bi2 Ir2 2.7536(10) 2_665
Bi2 Ir2 2.7536(10) 3_565
Sn1 C11 2.129(10) .
Sn1 C5B 2.136(14) .
Sn1 C5A 2.146(14) .
Sn1 Ir1 2.6288(13) 3
Sn2 C17A 2.07(2) .
Sn2 C23 2.154(8) .
Sn2 C17B 2.21(2) .
Sn2 Ir2 2.6393(13) 2_665
C1 O1 1.11(3) .
C2 O2 1.14(2) .
C3 O3 1.16(3) .
C4 O4 1.124(17) .
C5A C10A 1.3898 .
C5A C6A 1.3903 .
C6A C7A 1.3896 .
C6A H6A 0.9300 .
C7A C8A 1.3899 .
C7A H7A 0.9300 .
C8A C9A 1.3899 .
C8A H8A 0.9300 .
C9A C10A 1.3889 .
C9A H9A 0.9300 .
C10A H10A 0.9300 .
C5B C6B 1.3900 .
C5B C10B 1.3900 .
C6B C7B 1.3900 .
C6B H6B 0.9300 .
C7B C8B 1.3900 .
C7B H7B 0.9300 .
C8B C9B 1.3900 .
C8B H8B 0.9300 .
C9B C10B 1.3900 .
C9B H9B 0.9300 .
C10B H10B 0.9300 .
C11 C16 1.3897 .
C11 C12 1.3910 .
C12 C13 1.3892 .
C12 H12 0.9300 .
C13 C14 1.3898 .
C13 H13 0.9300 .
C14 C15 1.3899 .
C14 H14 0.9300 .
C15 C16 1.3890 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17A C22A 1.3890 .
C17A C18A 1.3894 .
C18A C19A 1.3905 .
C18A H18A 0.9300 .
C19A C20A 1.3895 .
C19A H19A 0.9300 .
C20A C21A 1.3895 .
C20A H20A 0.9300 .
C21A C22A 1.3904 .
C21A H21A 0.9300 .
C22A H22A 0.9300 .
C17B C22B 1.3890 .
C17B C18B 1.3902 .
C18B C19B 1.3914 .
C18B H18B 0.9300 .
C19B C20B 1.3892 .
C19B H19B 0.9300 .
C20B C21B 1.3902 .
C20B H20B 0.9300 .
C21B C22B 1.3909 .
C21B H21B 0.9300 .
C22B H22B 0.9300 .
C23 C24 1.3902 .
C23 C28 1.3909 .
C24 C25 1.3905 .
C24 H24 0.9300 .
C25 C26 1.3900 .
C25 H25 0.9300 .
C26 C27 1.3901 .
C26 H26 0.9300 .
C27 C28 1.3888 .
C27 H27 0.9300 .
C28 H28 0.9300 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.053 25.8 5.9
2 0.000 0.000 0.383 7.0 0.9
3 0.000 0.000 0.553 25.8 7.0
4 0.000 0.000 0.883 7.0 0.1
5 0.333 0.667 0.313 280.1 95.0
6 0.333 0.667 0.979 194.1 84.4
7 0.667 0.333 0.813 280.0 92.7
8 0.667 0.333 0.479 194.1 87.3
