#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:43:42 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257422 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/71/1557132.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_1557132
loop_
_publ_author_name
'Khoury, Jason F.'
'He, Jiangang'
'Pfluger, Jonathan E.'
'Hadar, Ido'
'Balasubramanian, Mahalingam'
'Stoumpos, Constantinos C.'
'Zu, Rui'
'Gopalan, Venkatraman'
'Wolverton, Chris'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Ir6In32S21, a polar, metal-rich semiconducting subchalcogenide
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              870
_journal_page_last               878
_journal_paper_doi               10.1039/C9SC05609B
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         '0.25(In32 Ir6 S21)'
_chemical_formula_sum            'In8 Ir1.5 S5.25'
_chemical_formula_weight         1375.18
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_Hall           'P 3 -2'
_space_group_name_H-M_alt        'P 3 1 m'
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-05 deposited with the CCDC.	2019-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   13.9378(12)
_cell_length_b                   13.9378(12)
_cell_length_c                   8.2316(8)
_cell_measurement_reflns_used    9685
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      35.72
_cell_measurement_theta_min      2.47
_cell_volume                     1384.9(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.94
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            28580
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         1.687
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    28.157
_exptl_absorpt_correction_T_max  0.383
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    6.596
_exptl_crystal_description       Cube
_exptl_crystal_F_000             2366
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.042
_refine_diff_density_max         3.217
_refine_diff_density_min         -3.404
_refine_diff_density_rms         0.297
_refine_ls_abs_structure_details
;
 Flack x determined using 1194 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.037(5)
_refine_ls_extinction_coef       0.00012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2843
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0196P)²+12.0180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                2690
_reflns_number_total             2843
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc05609b2.cif
_cod_data_source_block           jfk_1_284a_2ndcrystal_0m
_cod_depositor_comments          'Adding full bibliography for 1557132.cif.'
_cod_original_cell_volume        1384.9(3)
_cod_original_formula_sum        'In8 Ir1.50 S5.25'
_cod_database_code               1557132
_shelx_shelxl_version_number     2014/7
_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_max   0.384
_shelx_estimated_absorpt_t_min   0.240
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(In8) = Uanis(In9)
2. Others
 Fixed Sof: In4(0.475) In6(0.31667) In8(0.4) In9(0.1) In10(0.04167)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z'
'x-y, -y, z'
'-x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ir1 Ir 0.0000 0.33418(3) 0.91104(6) 0.00479(15) Uani 1 2 d S T P
Ir2 Ir 0.3333 0.6667 0.63828(8) 0.00481(16) Uani 1 3 d S T P
Ir3 Ir 0.0000 1.0000 0.64697(11) 0.0060(2) Uani 1 6 d S T P
In1 In 0.18311(8) 0.84940(8) 0.10124(12) 0.0161(2) Uani 1 1 d . . .
In2 In 0.0000 0.47874(9) 0.11366(16) 0.0179(3) Uani 1 2 d S T P
In3 In 0.33043(6) 0.48043(6) 0.56990(14) 0.01366(17) Uani 1 1 d . . .
In4 In 0.0000 0.33463(7) 0.59051(17) 0.0106(3) Uani 0.95 2 d S T P
In5 In 0.18302(7) 0.52241(7) 0.83731(12) 0.01833(19) Uani 1 1 d . . .
In6 In 0.3333 0.6667 0.3142(2) 0.0122(3) Uani 0.95 3 d S T P
In7 In 0.14975(9) 1.0000 0.82361(16) 0.0228(3) Uani 1 2 d S T P
In8 In 0.0000 0.85589(11) 0.4552(2) 0.0180(3) Uani 0.8 2 d S T P
S1 S 0.1554(2) 0.33701(19) 0.4176(4) 0.0108(6) Uani 1 1 d . . .
S2 S 0.0000 0.4921(3) 0.4207(5) 0.0112(7) Uani 1 2 d S T P
S3 S 0.1838(3) 0.6644(2) 0.1072(4) 0.0122(6) Uani 1 1 d . . .
S4 S 0.0000 0.8428(3) 0.1261(6) 0.0186(9) Uani 1 2 d S T P
S5 S 0.3410(4) 0.3410(4) 0.7525(8) 0.0263(12) Uani 1 2 d S T P
In9 In 0.0000 0.8236(4) 0.5440(9) 0.0180(3) Uani 0.2 2 d S T P
In10 In 0.0000 1.0000 0.290(5) 0.142(13) Uani 0.25 6 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In -0.7276 1.3100 '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'
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
In1 Ir1 In1 87.81(4) 2_666 4_456
In1 Ir1 In4 126.74(3) 2_666 .
In1 Ir1 In4 126.74(3) 4_456 .
In1 Ir1 In5 156.50(4) 2_666 6
In1 Ir1 In5 76.37(3) 4_456 6
In1 Ir1 In5 76.37(3) 2_666 .
In1 Ir1 In5 156.50(4) 4_456 .
In1 Ir1 In7 76.88(3) 4_456 2_665
In1 Ir1 In7 76.88(3) 2_666 2_665
In2 Ir1 In1 85.96(4) 1_556 4_456
In2 Ir1 In1 85.96(4) 1_556 2_666
In2 Ir1 In4 129.49(4) 1_556 .
In2 Ir1 In5 75.82(3) 1_556 6
In2 Ir1 In5 75.81(3) 1_556 .
In2 Ir1 In7 156.02(5) 1_556 2_665
In4 Ir1 In5 76.73(3) . .
In4 Ir1 In5 76.73(3) . 6
In4 Ir1 In7 74.49(4) . 2_665
In5 Ir1 In5 112.42(4) 6 .
In5 Ir1 In7 115.26(3) . 2_665
In5 Ir1 In7 115.26(3) 6 2_665
In3 Ir2 In3 115.57(2) 3_565 2_665
In3 Ir2 In3 115.57(2) 2_665 .
In3 Ir2 In3 115.57(2) 3_565 .
In3 Ir2 In6 77.67(3) . .
In3 Ir2 In6 77.67(3) 3_565 .
In3 Ir2 In6 77.67(3) 2_665 .
In5 Ir2 In3 76.46(3) 2_665 2_665
In5 Ir2 In3 153.73(5) 3_565 .
In5 Ir2 In3 74.74(3) 3_565 2_665
In5 Ir2 In3 76.46(3) . .
In5 Ir2 In3 74.74(3) . 3_565
In5 Ir2 In3 74.74(3) 2_665 .
In5 Ir2 In3 153.73(5) . 2_665
In5 Ir2 In3 153.73(5) 2_665 3_565
In5 Ir2 In3 76.46(3) 3_565 3_565
In5 Ir2 In5 85.23(4) . 2_665
In5 Ir2 In5 85.23(4) 3_565 2_665
In5 Ir2 In5 85.23(4) 3_565 .
In5 Ir2 In6 128.58(3) 3_565 .
In5 Ir2 In6 128.58(3) 2_665 .
In5 Ir2 In6 128.58(3) . .
In7 Ir3 In7 90.57(5) 2_675 .
In7 Ir3 In7 90.57(5) 3_465 .
In7 Ir3 In7 90.57(5) 2_675 3_465
In7 Ir3 In8 91.75(4) 3_465 .
In7 Ir3 In8 91.75(4) . 2_675
In7 Ir3 In8 91.75(4) . .
In7 Ir3 In8 176.70(6) . 3_465
In7 Ir3 In8 176.70(6) 2_675 .
In7 Ir3 In8 91.75(4) 2_675 3_465
In7 Ir3 In8 91.75(4) 3_465 3_465
In7 Ir3 In8 91.75(4) 2_675 2_675
In7 Ir3 In8 176.70(6) 3_465 2_675
In7 Ir3 In9 164.16(18) 2_675 .
In7 Ir3 In9 78.37(12) 2_675 2_675
In7 Ir3 In9 78.37(12) . 2_675
In7 Ir3 In9 78.37(12) 3_465 3_465
In7 Ir3 In9 78.37(12) . .
In7 Ir3 In9 164.16(18) 3_465 2_675
In7 Ir3 In9 78.37(12) 2_675 3_465
In7 Ir3 In9 78.37(12) 3_465 .
In7 Ir3 In9 164.16(18) . 3_465
In7 Ir3 In10 124.86(4) . .
In7 Ir3 In10 124.86(3) 2_675 .
In7 Ir3 In10 124.86(4) 3_465 .
In8 Ir3 In8 85.83(7) . 2_675
In8 Ir3 In8 85.83(7) . 3_465
In8 Ir3 In8 85.83(7) 3_465 2_675
In8 Ir3 In9 19.14(18) . .
In8 Ir3 In9 99.81(13) . 2_675
In8 Ir3 In9 99.81(13) . 3_465
In8 Ir3 In9 19.14(18) 2_675 2_675
In8 Ir3 In9 19.14(18) 3_465 3_465
In8 Ir3 In9 99.81(13) 2_675 .
In8 Ir3 In9 99.81(13) 3_465 2_675
In8 Ir3 In9 99.81(13) 2_675 3_465
In8 Ir3 In9 99.81(13) 3_465 .
In8 Ir3 In10 51.84(5) 3_465 .
In8 Ir3 In10 51.84(5) 2_675 .
In8 Ir3 In10 51.84(5) . .
In9 Ir3 In9 109.92(17) 3_465 2_675
In9 Ir3 In9 109.92(17) . 2_675
In9 Ir3 In9 109.92(17) . 3_465
In9 Ir3 In10 70.98(17) . .
In9 Ir3 In10 70.98(17) 3_465 .
In9 Ir3 In10 70.98(17) 2_675 .
Ir1 In1 In5 52.32(2) 3_564 3_564
Ir1 In1 In7 52.22(3) 3_564 1_554
In5 In1 In7 86.73(4) 3_564 1_554
S1 In1 Ir1 127.64(8) 3_565 3_564
S1 In1 In5 131.25(6) 3_565 3_564
S1 In1 In7 135.16(6) 3_565 1_554
S3 In1 Ir1 114.08(8) . 3_564
S3 In1 In5 62.52(8) . 3_564
S3 In1 In7 136.23(8) . 1_554
S3 In1 S1 87.68(10) . 3_565
S4 In1 Ir1 118.17(11) . 3_564
S4 In1 In5 141.65(11) . 3_564
S4 In1 In7 67.39(11) . 1_554
S4 In1 S1 85.56(12) . 3_565
S4 In1 S3 118.16(15) . .
Ir1 In2 In5 52.69(3) 1_554 1_554
Ir1 In2 In5 52.69(3) 1_554 6_554
In5 In2 In5 85.96(5) 6_554 1_554
S2 In2 Ir1 133.83(10) . 1_554
S2 In2 In5 135.66(3) . 6_554
S2 In2 In5 135.66(3) . 1_554
S2 In2 S3 89.05(9) . .
S2 In2 S3 89.05(9) . 6
S3 In2 Ir1 112.18(8) . 1_554
S3 In2 Ir1 112.19(8) 6 1_554
S3 In2 In5 132.62(9) . 6_554
S3 In2 In5 60.17(8) 6 6_554
S3 In2 In5 132.62(9) 6 1_554
S3 In2 In5 60.17(8) . 1_554
S3 In2 S3 118.97(16) 6 .
Ir2 In3 In5 51.64(3) . .
Ir2 In3 In5 52.50(3) . 2_665
Ir2 In3 In6 51.58(3) . .
In5 In3 In5 66.92(4) 2_665 .
In5 In3 In6 94.01(3) 2_665 .
In5 In3 In6 92.87(3) . .
S1 In3 Ir2 114.21(7) . .
S1 In3 In5 158.67(8) . 2_665
S1 In3 In5 91.75(8) . .
S1 In3 In6 86.27(7) . .
S1 In3 S2 110.16(13) . 2_665
S2 In3 Ir2 114.12(8) 2_665 .
S2 In3 In5 91.15(10) 2_665 2_665
S2 In3 In5 158.01(10) 2_665 .
S2 In3 In6 86.96(7) 2_665 .
S5 In3 Ir2 130.86(14) . .
S5 In3 In5 86.17(15) . 2_665
S5 In3 In5 91.19(10) . .
S5 In3 In6 175.67(9) . .
S5 In3 S1 95.13(15) . .
S5 In3 S2 88.71(10) . 2_665
Ir1 In4 In5 51.90(3) . 6
Ir1 In4 In5 51.90(3) . .
Ir1 In4 In7 53.19(3) . 2_665
In5 In4 In5 84.44(4) . 6
In7 In4 In5 87.61(4) 2_665 6
In7 In4 In5 87.61(4) 2_665 .
S1 In4 Ir1 123.44(7) . .
S1 In4 Ir1 123.44(7) 6 .
S1 In4 In5 175.05(8) 6 .
S1 In4 In5 175.05(8) . 6
S1 In4 In5 91.05(6) 6 6
S1 In4 In5 91.05(6) . .
S1 In4 In7 90.18(7) 6 2_665
S1 In4 In7 90.18(7) . 2_665
S1 In4 S1 93.38(13) . 6
S1 In4 S2 92.69(10) . .
S1 In4 S2 92.69(10) 6 .
S2 In4 Ir1 122.63(10) . .
S2 In4 In5 89.30(7) . 6
S2 In4 In5 89.30(7) . .
S2 In4 In7 175.83(10) . 2_665
Ir1 In5 In1 51.31(2) . 2_666
Ir1 In5 In2 51.50(3) . 1_556
Ir1 In5 In3 114.56(4) . 3_565
Ir1 In5 In3 110.93(4) . .
Ir1 In5 In4 51.37(3) . .
Ir2 In5 Ir1 154.44(5) . .
Ir2 In5 In1 140.16(4) . 2_666
Ir2 In5 In2 146.42(4) . 1_556
Ir2 In5 In3 52.76(2) . 3_565
Ir2 In5 In3 51.89(2) . .
Ir2 In5 In4 103.20(4) . .
In1 In5 In4 91.73(3) 2_666 .
In2 In5 In1 66.58(4) 1_556 2_666
In2 In5 In3 161.56(4) 1_556 .
In2 In5 In4 93.42(3) 1_556 .
In3 In5 In1 165.82(4) 3_565 2_666
In3 In5 In1 98.67(3) . 2_666
In3 In5 In2 104.58(4) 3_565 1_556
In3 In5 In3 87.48(4) 3_565 .
In3 In5 In4 75.37(3) . .
In3 In5 In4 77.40(3) 3_565 .
Ir2 In6 In3 50.75(3) . .
Ir2 In6 In3 50.75(3) . 2_665
Ir2 In6 In3 50.75(3) . 3_565
Ir2 In6 S3 129.49(8) . 3_565
Ir2 In6 S3 129.49(8) . 2_665
Ir2 In6 S3 129.49(8) . .
In3 In6 In3 84.23(4) 3_565 2_665
In3 In6 In3 84.23(4) 3_565 .
In3 In6 In3 84.23(4) 2_665 .
S3 In6 In3 133.42(6) 3_565 3_565
S3 In6 In3 135.64(6) . 2_665
S3 In6 In3 78.76(8) 2_665 .
S3 In6 In3 78.76(8) 3_565 2_665
S3 In6 In3 133.42(6) . .
S3 In6 In3 135.64(6) 2_665 3_565
S3 In6 In3 78.76(8) . 3_565
S3 In6 In3 135.64(6) 3_565 .
S3 In6 In3 133.42(6) 2_665 2_665
S3 In6 S3 83.87(12) . 3_565
S3 In6 S3 83.87(12) 3_565 2_665
S3 In6 S3 83.87(12) . 2_665
Ir1 In7 In1 50.90(3) 3_565 5_676
Ir1 In7 In1 50.90(3) 3_565 1_556
Ir1 In7 In4 52.32(3) 3_565 3_565
Ir1 In7 In9 116.43(9) 3_565 2_675
Ir1 In7 In9 116.43(9) 3_565 .
Ir3 In7 Ir1 160.78(6) . 3_565
Ir3 In7 In1 140.79(3) . 1_556
Ir3 In7 In1 140.79(3) . 5_676
Ir3 In7 In4 108.47(5) . 3_565
Ir3 In7 In9 51.59(11) . .
Ir3 In7 In9 51.59(11) . 2_675
In1 In7 In1 67.09(5) 5_676 1_556
In4 In7 In1 92.62(4) 3_565 5_676
In4 In7 In1 92.62(4) 3_565 1_556
In4 In7 In9 77.81(7) 3_565 2_675
In4 In7 In9 77.81(7) 3_565 .
In9 In7 In1 167.26(10) . 5_676
In9 In7 In1 104.56(13) 2_675 5_676
In9 In7 In1 104.56(13) . 1_556
In9 In7 In1 167.26(10) 2_675 1_556
In9 In7 In9 81.8(3) . 2_675
Ir3 In8 S1 119.86(8) . 5_565
Ir3 In8 S1 119.86(8) . 3_565
Ir3 In8 S4 132.02(12) . .
S1 In8 S1 112.80(14) 3_565 5_565
S1 In8 S4 81.16(10) 3_565 .
S1 In8 S4 81.16(10) 5_565 .
In9 In8 Ir3 83.4(4) . .
In9 In8 S1 79.4(2) . 3_565
In9 In8 S1 79.4(2) . 5_565
In9 In8 S4 144.5(4) . .
In9 In8 In10 155.7(10) . .
In10 In8 Ir3 72.3(8) . .
In10 In8 S1 112.4(4) . 3_565
In10 In8 S1 112.4(4) . 5_565
In10 In8 S4 59.7(8) . .
In1 S1 In8 96.42(10) 2_665 2_665
In1 S1 In9 113.32(19) 2_665 2_665
In3 S1 In1 120.40(11) . 2_665
In3 S1 In4 101.82(10) . .
In3 S1 In8 106.57(12) . 2_665
In3 S1 In9 90.16(19) . 2_665
In4 S1 In1 122.52(12) . 2_665
In4 S1 In8 107.53(10) . 2_665
In4 S1 In9 102.84(15) . 2_665
In9 S1 In8 18.83(17) 2_665 2_665
In2 S2 In3 120.59(11) . 5_565
In2 S2 In3 120.59(11) . 3_565
In2 S2 In4 118.29(15) . .
In3 S2 In3 87.72(12) 3_565 5_565
In4 S2 In3 102.03(12) . 5_565
In4 S2 In3 102.03(12) . 3_565
In1 S3 In6 113.03(11) . .
In2 S3 In1 120.31(15) . .
In2 S3 In6 112.06(11) . .
In1 S4 In1 122.9(2) . 6
In1 S4 In8 96.49(12) 6 .
In1 S4 In8 96.49(12) . .
In1 S4 In10 116.33(19) . .
In1 S4 In10 116.33(19) 6 .
In10 S4 In8 54.5(8) . .
In3 S5 In3 91.91(17) . 4
In3 S5 In9 85.88(19) . 2_665
In3 S5 In9 85.88(19) 4 2_665
Ir3 In9 In7 50.04(10) . .
Ir3 In9 In7 50.04(10) . 3_465
Ir3 In9 S1 118.79(15) . 3_565
Ir3 In9 S1 118.79(15) . 5_565
Ir3 In9 S5 124.2(3) . 3_565
Ir3 In9 In10 59.4(6) . .
In7 In9 In7 67.57(13) 3_465 .
In8 In9 Ir3 77.4(4) . .
In8 In9 In7 112.0(4) . .
In8 In9 In7 112.0(4) . 3_465
In8 In9 S1 81.7(3) . 5_565
In8 In9 S1 81.7(3) . 3_565
In8 In9 S5 158.4(5) . 3_565
In8 In9 In10 18.0(7) . .
S1 In9 In7 88.72(10) 3_565 .
S1 In9 In7 88.72(9) 5_565 3_465
S1 In9 In7 155.5(2) 5_565 .
S1 In9 In7 155.5(2) 3_565 3_465
S1 In9 S1 113.9(3) 3_565 5_565
S1 In9 S5 86.58(18) 3_565 3_565
S1 In9 S5 86.58(18) 5_565 3_565
S1 In9 In10 91.5(4) 3_565 .
S1 In9 In10 91.5(4) 5_565 .
S5 In9 In7 85.66(19) 3_565 .
S5 In9 In7 85.66(19) 3_565 3_465
S5 In9 In10 176.4(6) 3_565 .
In10 In9 In7 97.3(5) . 3_465
In10 In9 In7 97.3(5) . .
Ir3 In10 In9 49.6(6) . .
Ir3 In10 In9 49.6(6) . 3_465
Ir3 In10 In9 49.6(6) . 2_675
In8 In10 Ir3 55.9(8) 3_465 .
In8 In10 Ir3 55.9(8) 2_675 .
In8 In10 Ir3 55.9(8) . .
In8 In10 In8 91.6(12) . 3_465
In8 In10 In8 91.6(12) . 2_675
In8 In10 In8 91.6(12) 2_675 3_465
In8 In10 S4 130.28(8) . 3_465
In8 In10 S4 130.28(7) 3_465 2_675
In8 In10 S4 130.28(8) 2_675 .
In8 In10 S4 130.28(7) 2_675 3_465
In8 In10 S4 130.28(7) . 2_675
In8 In10 S4 65.72(12) 3_465 3_465
In8 In10 S4 65.72(12) 2_675 2_675
In8 In10 S4 65.72(12) . .
In8 In10 S4 130.28(8) 3_465 .
In8 In10 In9 6.3(3) . .
In8 In10 In9 6.3(3) 3_465 3_465
In8 In10 In9 6.3(3) 2_675 2_675
In8 In10 In9 87.2(10) 3_465 2_675
In8 In10 In9 87.2(10) 2_675 3_465
In8 In10 In9 87.2(10) . 3_465
In8 In10 In9 87.2(10) 3_465 .
In8 In10 In9 87.2(10) 2_675 .
In8 In10 In9 87.2(10) . 2_675
S4 In10 Ir3 121.6(8) 3_465 .
S4 In10 Ir3 121.6(8) 2_675 .
S4 In10 Ir3 121.6(8) . .
S4 In10 S4 95.1(11) 3_465 2_675
S4 In10 S4 95.1(11) 3_465 .
S4 In10 S4 95.1(11) 2_675 .
S4 In10 In9 131.6(3) 2_675 .
S4 In10 In9 131.6(3) 3_465 .
S4 In10 In9 131.6(3) 2_675 3_465
S4 In10 In9 131.6(3) . 2_675
S4 In10 In9 72.0(3) 2_675 2_675
S4 In10 In9 131.6(3) . 3_465
S4 In10 In9 72.0(3) . .
S4 In10 In9 131.6(3) 3_465 2_675
S4 In10 In9 72.0(3) 3_465 3_465
In9 In10 In9 82.5(9) 2_675 3_465
In9 In10 In9 82.5(9) . 3_465
In9 In10 In9 82.5(9) . 2_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 In1 2.6212(10) 2_666
Ir1 In1 2.6212(10) 4_456
Ir1 In2 2.6155(12) 1_556
Ir1 In4 2.6385(15) .
Ir1 In5 2.6581(10) .
Ir1 In5 2.6581(9) 6
Ir1 In7 2.6694(13) 2_665
Ir2 In3 2.6365(8) 3_565
Ir2 In3 2.6366(8) .
Ir2 In3 2.6365(8) 2_665
Ir2 In5 2.6275(10) 2_665
Ir2 In5 2.6275(10) .
Ir2 In5 2.6275(10) 3_565
Ir2 In6 2.6674(18) .
Ir3 In7 2.5437(13) 3_465
Ir3 In7 2.5437(13) .
Ir3 In7 2.5437(13) 2_675
Ir3 In8 2.5546(17) 3_465
Ir3 In8 2.5546(17) 2_675
Ir3 In8 2.5546(17) .
Ir3 In9 2.600(6) .
Ir3 In9 2.600(6) 2_675
Ir3 In9 2.600(6) 3_465
Ir3 In10 2.94(4) .
In1 Ir1 2.6213(10) 3_564
In1 In5 3.2639(12) 3_564
In1 In7 3.2896(13) 1_554
In1 S1 2.605(3) 3_565
In1 S3 2.584(3) .
In1 S4 2.516(2) .
In2 Ir1 2.6155(12) 1_554
In2 In5 3.2403(13) 1_554
In2 In5 3.2403(13) 6_554
In2 S2 2.534(4) .
In2 S3 2.576(3) 6
In2 S3 2.576(3) .
In3 In5 3.2576(12) .
In3 In5 3.1950(13) 2_665
In3 In6 3.3262(14) .
In3 S1 2.577(3) .
In3 S2 2.613(3) 2_665
In3 S5 2.519(4) .
In4 In5 3.2876(14) .
In4 In5 3.2876(14) 6
In4 In7 3.2126(18) 2_665
In4 S1 2.578(3) .
In4 S1 2.578(3) 6
In4 S2 2.602(4) .
In5 In1 3.2639(12) 2_666
In5 In2 3.2402(13) 1_556
In5 In3 3.1950(13) 3_565
In6 In3 3.3262(14) 2_665
In6 In3 3.3262(14) 3_565
In6 S3 2.680(3) 2_665
In6 S3 2.680(3) 3_565
In6 S3 2.680(3) .
In7 Ir1 2.6694(13) 3_565
In7 In1 3.2895(13) 5_676
In7 In1 3.2895(13) 1_556
In7 In4 3.2127(18) 3_565
In7 In9 3.250(5) 2_675
In7 In9 3.250(5) .
In8 S1 2.632(3) 5_565
In8 S1 2.632(3) 3_565
In8 S4 2.715(5) .
In8 In9 0.858(8) .
In8 In10 2.43(2) .
S1 In1 2.605(3) 2_665
S1 In8 2.632(3) 2_665
S1 In9 2.614(4) 2_665
S2 In3 2.613(3) 5_565
S2 In3 2.613(3) 3_565
S4 In1 2.516(2) 6
S4 In10 2.57(2) .
S5 In3 2.519(4) 4
S5 In9 2.865(10) 2_665
In9 In7 3.250(5) 3_465
In9 S1 2.614(4) 3_565
In9 S1 2.614(4) 5_565
In9 S5 2.865(10) 3_565
In9 In10 3.23(3) .
In10 In8 2.43(2) 2_675
In10 In8 2.43(2) 3_465
In10 S4 2.57(2) 3_465
In10 S4 2.57(2) 2_675
In10 In9 3.23(3) 2_675
In10 In9 3.23(3) 3_465
