# Supplementary Information (SI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_K5ClIn14Se23
_database_code_depnum_ccdc_archive 'CCDC 2371874'
loop_
_audit_author_name
_audit_author_address
peishaomin
;Fujian Institute of Research of the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-07-18 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            K5ClIn14Se23
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'Cl K5 In14 Se23'
_chemical_formula_sum            'Cl In14 K5 Se23'
_chemical_formula_weight         3654.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.0671(2)
_cell_length_b                   12.1162(3)
_cell_length_c                   12.1238(3)
_cell_angle_alpha                93.193(2)
_cell_angle_beta                 94.436(2)
_cell_angle_gamma                98.838(2)
_cell_volume                     1309.06(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17956
_cell_measurement_theta_min      29.3480
_cell_measurement_theta_max      1.7000

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.636
_exptl_crystal_F_000             1580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.133
_exptl_absorpt_coefficient_mu    22.480
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            24419
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.689
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9326
_reflns_number_gt                8349
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00213(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.021(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9326
_refine_ls_number_parameters     390
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0600
_refine_ls_wR_factor_gt          0.0576
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_restrained_S_all      0.888
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.42052(11) 0.63980(8) 0.90462(8) 0.0206(2) Uani 1 1 d . . . . .
In2 In 0.71336(10) 0.20834(8) 0.63690(8) 0.0208(2) Uani 1 1 d . . . . .
In3 In 0.62935(10) 0.56899(8) 0.20891(8) 0.0204(2) Uani 1 1 d . . . . .
In4 In 0.56274(10) 0.93515(7) 0.76196(7) 0.0202(2) Uani 1 1 d . . . . .
In5 In 0.35516(10) 0.99405(8) 0.48726(7) 0.0191(2) Uani 1 1 d . . . . .
In6 In 0.78119(10) 0.86530(8) 0.05654(7) 0.0193(2) Uani 1 1 d . . . . .
In7 In 0.40412(11) 0.82048(8) 0.19915(8) 0.0216(2) Uani 1 1 d . . . . .
In8 In 0.10825(11) 0.24821(9) 0.47195(8) 0.0217(2) Uani 1 1 d . . . . .
In9 In 0.34040(10) 0.18067(8) 0.77254(7) 0.0221(2) Uani 1 1 d . . . . .
In10 In 0.07651(10) 0.43922(7) 0.76671(7) 0.0201(3) Uani 1 1 d . . . . .
In11 In 0.26719(10) 0.36032(8) 0.06009(7) 0.0200(2) Uani 1 1 d . . . . .
In12 In 0.12524(10) 0.06762(8) 0.19128(7) 0.0200(3) Uani 1 1 d . . . . .
In13 In 0.02065(11) 0.59205(8) 0.04574(8) 0.0219(2) Uani 1 1 d . . . . .
In14 In 0.49102(10) 0.29639(8) 0.34211(7) 0.0202(2) Uani 1 1 d . . . . .
Se1 Se 0.66301(13) 0.76861(10) 0.86417(9) 0.0176(3) Uani 1 1 d . . . . .
Se2 Se 0.58717(13) 0.12882(10) 0.43853(10) 0.0189(3) Uani 1 1 d . . . . .
Se3 Se 0.92875(13) 0.35956(11) 0.57773(10) 0.0178(3) Uani 1 1 d . . . . .
Se4 Se 0.24629(14) 0.74899(12) 0.01206(11) 0.0217(3) Uani 1 1 d . . . . .
Se5 Se 0.56706(16) 0.32550(11) 0.75226(12) 0.0332(3) Uani 1 1 d . . . . .
Se6 Se 0.87067(14) 0.70755(11) 0.17405(10) 0.0183(3) Uani 1 1 d . . . . .
Se7 Se 0.62170(14) 0.96994(11) 0.17323(10) 0.0257(3) Uani 1 1 d . . . . .
Se8 Se 0.20048(13) 0.90319(10) 0.30602(9) 0.0180(3) Uani 1 1 d . . . . .
Se9 Se 0.51511(14) 0.48019(10) 0.01193(10) 0.0203(3) Uani 1 1 d . . . . .
Se10 Se 0.29712(14) 0.57496(12) 0.71403(10) 0.0288(3) Uani 1 1 d . . . . .
Se11 Se 0.16695(14) 0.08677(11) 0.59669(10) 0.0213(3) Uani 1 1 d . . . . .
Se12 Se 0.88455(15) 0.53710(14) 0.85704(12) 0.0403(4) Uani 1 1 d . . . . .
Se13 Se 0.46936(16) 0.67205(12) 0.32516(11) 0.0321(3) Uani 1 1 d . . . . .
Se14 Se 0.81260(14) 0.04537(12) 0.72058(12) 0.0350(4) Uani 1 1 d . . . . .
Se15 Se 0.94410(14) 0.15016(12) 0.30725(11) 0.0262(3) Uani 1 1 d . . . . .
Se16 Se 0.00000(14) 0.00000(12) 0.00000(10) 0.0251(3) Uani 1 1 d . . . . .
Se17 Se 0.73445(14) 0.41363(12) 0.30265(12) 0.0321(4) Uani 1 1 d . . . . .
Se18 Se 0.42325(17) 0.82945(11) 0.58579(11) 0.0322(4) Uani 1 1 d . . . . .
Se19 Se 0.39751(17) 0.02290(12) 0.88946(11) 0.0316(3) Uani 1 1 d . . . . .
Se20 Se 0.13122(14) 0.26615(10) 0.87281(10) 0.0195(3) Uani 1 1 d . . . . .
Se21 Se 0.37376(13) 0.19582(10) 0.15131(9) 0.0185(3) Uani 1 1 d . . . . .
Se22 Se 0.07178(17) 0.43487(12) 0.16519(11) 0.0321(3) Uani 1 1 d . . . . .
Se23 Se 0.32914(15) 0.39879(11) 0.45699(11) 0.0284(3) Uani 1 1 d . . . . .
Cl1 Cl 0.9108(4) 0.7213(3) 0.5483(3) 0.0377(8) Uani 1 1 d . . . . .
K1 K 0.7556(5) 0.2218(4) 0.0148(5) 0.0940(17) Uani 1 1 d . . . . .
K2 K 0.0840(4) 0.8274(3) 0.7596(3) 0.0581(10) Uani 1 1 d . . . . .
K3 K 0.7866(4) 0.9040(3) 0.4338(3) 0.0535(10) Uani 1 1 d . . . . .
K4 K 0.1144(4) 0.6036(3) 0.4174(3) 0.0632(10) Uani 1 1 d . . . . .
K5 K 0.6375(4) 0.5644(3) 0.5974(3) 0.0628(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
In1 Se10 2.5171(14) . ?
In1 Se1 2.5900(14) . ?
In1 Se4 2.5906(17) 1_556 ?
In1 Se9 2.6050(15) 1_556 ?
In2 Se14 2.5230(16) . ?
In2 Se5 2.5249(16) . ?
In2 Se3 2.6361(14) . ?
In2 Se2 2.6455(12) . ?
In3 Se13 2.5153(16) . ?
In3 Se17 2.5229(16) . ?
In3 Se6 2.6226(14) . ?
In3 Se9 2.6310(14) . ?
In4 Se19 2.5356(16) 1_565 ?
In4 Se14 2.5473(16) 1_565 ?
In4 Se18 2.5654(14) . ?
In4 Se1 2.6649(14) . ?
In5 Se18 2.5130(16) . ?
In5 Se2 2.5855(14) 1_565 ?
In5 Se11 2.5900(15) 1_565 ?
In5 Se8 2.6051(13) . ?
In6 Se7 2.5258(16) . ?
In6 Se16 2.5318(15) 1_665 ?
In6 Se1 2.6237(13) 1_554 ?
In6 Se6 2.6347(13) . ?
In7 Se7 2.5163(15) . ?
In7 Se13 2.5320(17) . ?
In7 Se4 2.6156(14) . ?
In7 Se8 2.6242(16) . ?
In8 Se23 2.5186(15) . ?
In8 Se15 2.5192(14) 1_455 ?
In8 Se3 2.6303(15) 1_455 ?
In8 Se11 2.6309(14) . ?
In9 Se5 2.5262(16) . ?
In9 Se19 2.5346(16) . ?
In9 Se20 2.6396(16) . ?
In9 Se11 2.6409(14) . ?
In10 Se10 2.5334(15) . ?
In10 Se12 2.5337(17) 1_455 ?
In10 Se20 2.6114(15) . ?
In10 Se3 2.6188(13) 1_455 ?
In11 Se22 2.5083(17) . ?
In11 Se9 2.6072(15) . ?
In11 Se21 2.6080(14) . ?
In11 Se20 2.6122(13) 1_554 ?
In12 Se15 2.5259(17) 1_455 ?
In12 Se16 2.5365(14) . ?
In12 Se21 2.6273(14) . ?
In12 Se8 2.6361(15) 1_545 ?
In13 Se12 2.5181(15) 1_454 ?
In13 Se22 2.5324(17) . ?
In13 Se6 2.6262(16) 1_455 ?
In13 Se4 2.6436(14) . ?
In14 Se23 2.5134(16) . ?
In14 Se17 2.5286(16) . ?
In14 Se21 2.6218(13) . ?
In14 Se2 2.6266(14) . ?
Se1 In6 2.6237(13) 1_556 ?
Se1 K5 3.931(4) . ?
Se2 In5 2.5855(14) 1_545 ?
Se2 K3 3.493(4) 1_545 ?
Se3 In10 2.6187(13) 1_655 ?
Se3 In8 2.6303(15) 1_655 ?
Se3 K4 3.870(4) 1_655 ?
Se3 K5 3.903(4) . ?
Se4 In1 2.5906(17) 1_554 ?
Se4 K2 3.534(4) 1_554 ?
Se5 K5 3.540(4) . ?
Se5 K1 3.859(5) 1_556 ?
Se6 In13 2.6263(16) 1_655 ?
Se6 K4 3.928(4) 1_655 ?
Se7 K3 3.573(4) . ?
Se7 K1 3.789(6) 1_565 ?
Se8 In12 2.6361(15) 1_565 ?
Se8 K4 3.930(4) . ?
Se9 In1 2.6050(15) 1_554 ?
Se10 K5 3.510(4) . ?
Se10 K2 3.897(4) . ?
Se10 K4 3.898(4) . ?
Se11 In5 2.5900(15) 1_545 ?
Se11 K2 3.813(4) 1_545 ?
Se12 In13 2.5181(15) 1_656 ?
Se12 In10 2.5336(17) 1_655 ?
Se12 K5 3.780(4) . ?
Se13 K4 3.484(4) . ?
Se13 K3 3.798(4) . ?
Se13 K5 3.903(4) . ?
Se14 In4 2.5473(16) 1_545 ?
Se14 K3 3.764(4) 1_545 ?
Se14 K2 3.901(4) 1_645 ?
Se15 In8 2.5192(14) 1_655 ?
Se15 In12 2.5258(17) 1_655 ?
Se15 K3 3.581(4) 1_545 ?
Se16 In6 2.5318(15) 1_445 ?
Se16 K2 3.688(4) 1_544 ?
Se16 K1 3.743(6) 1_455 ?
Se18 K2 3.858(4) . ?
Se18 K3 3.909(4) . ?
Se19 In4 2.5355(16) 1_545 ?
Se19 K2 3.604(4) 1_545 ?
Se19 K1 3.884(5) 1_556 ?
Se20 In11 2.6122(13) 1_556 ?
Se20 K1 3.911(6) 1_456 ?
Se21 K1 3.929(6) . ?
Se22 K4 3.543(4) . ?
Se22 K1 3.821(5) 1_455 ?
Se23 K4 3.414(4) . ?
Se23 K5 3.450(4) . ?
Cl1 K3 2.994(5) . ?
Cl1 K4 2.995(5) 1_655 ?
Cl1 K5 3.003(5) . ?
Cl1 K2 3.012(5) 1_655 ?
K1 Se16 3.743(6) 1_655 ?
K1 Se7 3.789(6) 1_545 ?
K1 Se22 3.821(5) 1_655 ?
K1 Se5 3.859(5) 1_554 ?
K1 Se19 3.884(5) 1_554 ?
K1 Se20 3.911(6) 1_654 ?
K2 Cl1 3.012(5) 1_455 ?
K2 Se4 3.534(4) 1_556 ?
K2 Se19 3.604(4) 1_565 ?
K2 Se16 3.688(4) 1_566 ?
K2 Se11 3.813(4) 1_565 ?
K2 Se14 3.901(4) 1_465 ?
K2 K3 4.824(5) 1_455 ?
K2 K4 4.878(5) . ?
K2 K5 4.952(5) 1_455 ?
K3 Se2 3.493(4) 1_565 ?
K3 Se15 3.581(4) 1_565 ?
K3 Se14 3.764(4) 1_565 ?
K3 K5 4.723(5) . ?
K3 K2 4.825(5) 1_655 ?
K4 Cl1 2.995(5) 1_455 ?
K4 Se3 3.870(4) 1_455 ?
K4 Se6 3.928(4) 1_455 ?
K4 K5 4.962(6) 1_455 ?
K5 K2 4.952(5) 1_655 ?
K5 K4 4.962(6) 1_655 ?

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
Se10 In1 Se1 103.21(5) . . ?
Se10 In1 Se4 109.60(6) . 1_556 ?
Se1 In1 Se4 111.64(5) . 1_556 ?
Se10 In1 Se9 113.37(5) . 1_556 ?
Se1 In1 Se9 104.40(5) . 1_556 ?
Se4 In1 Se9 114.00(5) 1_556 1_556 ?
Se14 In2 Se5 119.08(6) . . ?
Se14 In2 Se3 112.40(5) . . ?
Se5 In2 Se3 102.29(5) . . ?
Se14 In2 Se2 105.06(5) . . ?
Se5 In2 Se2 116.86(5) . . ?
Se3 In2 Se2 99.55(4) . . ?
Se13 In3 Se17 114.59(6) . . ?
Se13 In3 Se6 108.63(5) . . ?
Se17 In3 Se6 102.93(5) . . ?
Se13 In3 Se9 118.45(5) . . ?
Se17 In3 Se9 105.13(5) . . ?
Se6 In3 Se9 105.69(5) . . ?
Se19 In4 Se14 119.97(6) 1_565 1_565 ?
Se19 In4 Se18 114.68(6) 1_565 . ?
Se14 In4 Se18 111.08(6) 1_565 . ?
Se19 In4 Se1 107.84(5) 1_565 . ?
Se14 In4 Se1 99.08(5) 1_565 . ?
Se18 In4 Se1 101.01(5) . . ?
Se18 In5 Se2 112.77(6) . 1_565 ?
Se18 In5 Se11 109.49(6) . 1_565 ?
Se2 In5 Se11 115.21(5) 1_565 1_565 ?
Se18 In5 Se8 103.76(5) . . ?
Se2 In5 Se8 109.83(5) 1_565 . ?
Se11 In5 Se8 104.88(5) 1_565 . ?
Se7 In6 Se16 109.81(5) . 1_665 ?
Se7 In6 Se1 118.61(5) . 1_554 ?
Se16 In6 Se1 101.68(5) 1_665 1_554 ?
Se7 In6 Se6 107.88(5) . . ?
Se16 In6 Se6 111.88(5) 1_665 . ?
Se1 In6 Se6 106.93(5) 1_554 . ?
Se7 In7 Se13 114.02(6) . . ?
Se7 In7 Se4 112.26(5) . . ?
Se13 In7 Se4 116.47(6) . . ?
Se7 In7 Se8 111.13(5) . . ?
Se13 In7 Se8 101.40(6) . . ?
Se4 In7 Se8 99.91(5) . . ?
Se23 In8 Se15 123.74(6) . 1_455 ?
Se23 In8 Se3 101.56(5) . 1_455 ?
Se15 In8 Se3 103.96(5) 1_455 1_455 ?
Se23 In8 Se11 114.28(5) . . ?
Se15 In8 Se11 104.86(5) 1_455 . ?
Se3 In8 Se11 106.81(5) 1_455 . ?
Se5 In9 Se19 113.52(6) . . ?
Se5 In9 Se20 112.29(5) . . ?
Se19 In9 Se20 104.47(5) . . ?
Se5 In9 Se11 120.83(6) . . ?
Se19 In9 Se11 106.60(5) . . ?
Se20 In9 Se11 96.87(5) . . ?
Se10 In10 Se12 112.62(6) . 1_455 ?
Se10 In10 Se20 118.20(6) . . ?
Se12 In10 Se20 111.44(6) 1_455 . ?
Se10 In10 Se3 104.89(5) . 1_455 ?
Se12 In10 Se3 101.48(5) 1_455 1_455 ?
Se20 In10 Se3 106.34(5) . 1_455 ?
Se22 In11 Se9 124.53(6) . . ?
Se22 In11 Se21 113.78(5) . . ?
Se9 In11 Se21 100.15(5) . . ?
Se22 In11 Se20 106.61(5) . 1_554 ?
Se9 In11 Se20 106.62(5) . 1_554 ?
Se21 In11 Se20 103.09(5) . 1_554 ?
Se15 In12 Se16 110.32(6) 1_455 . ?
Se15 In12 Se21 118.67(5) 1_455 . ?
Se16 In12 Se21 104.01(5) . . ?
Se15 In12 Se8 103.76(5) 1_455 1_545 ?
Se16 In12 Se8 112.69(5) . 1_545 ?
Se21 In12 Se8 107.61(5) . 1_545 ?
Se12 In13 Se22 117.05(6) 1_454 . ?
Se12 In13 Se6 112.61(5) 1_454 1_455 ?
Se22 In13 Se6 102.08(5) . 1_455 ?
Se12 In13 Se4 105.12(6) 1_454 . ?
Se22 In13 Se4 118.67(6) . . ?
Se6 In13 Se4 100.13(5) 1_455 . ?
Se23 In14 Se17 114.28(6) . . ?
Se23 In14 Se21 118.45(5) . . ?
Se17 In14 Se21 105.93(5) . . ?
Se23 In14 Se2 113.94(5) . . ?
Se17 In14 Se2 101.59(5) . . ?
Se21 In14 Se2 100.50(5) . . ?
In1 Se1 In6 105.89(5) . 1_556 ?
In1 Se1 In4 103.69(5) . . ?
In6 Se1 In4 103.09(5) 1_556 . ?
In1 Se1 K5 83.59(7) . . ?
In6 Se1 K5 155.68(8) 1_556 . ?
In4 Se1 K5 96.06(7) . . ?
In5 Se2 In14 107.64(5) 1_545 . ?
In5 Se2 In2 102.11(5) 1_545 . ?
In14 Se2 In2 106.94(5) . . ?
In5 Se2 K3 88.89(7) 1_545 1_545 ?
In14 Se2 K3 150.41(8) . 1_545 ?
In2 Se2 K3 92.77(7) . 1_545 ?
In10 Se3 In8 106.34(5) 1_655 1_655 ?
In10 Se3 In2 103.46(5) 1_655 . ?
In8 Se3 In2 106.20(5) 1_655 . ?
In10 Se3 K4 93.25(7) 1_655 1_655 ?
In8 Se3 K4 82.49(7) 1_655 1_655 ?
In2 Se3 K4 157.76(7) . 1_655 ?
In10 Se3 K5 93.38(7) 1_655 . ?
In8 Se3 K5 153.86(8) 1_655 . ?
In2 Se3 K5 85.04(7) . . ?
K4 Se3 K5 79.35(9) 1_655 . ?
In1 Se4 In7 104.20(5) 1_554 . ?
In1 Se4 In13 103.22(5) 1_554 . ?
In7 Se4 In13 110.52(5) . . ?
In1 Se4 K2 90.34(8) 1_554 1_554 ?
In7 Se4 K2 145.45(8) . 1_554 ?
In13 Se4 K2 95.90(7) . 1_554 ?
In2 Se5 In9 99.33(5) . . ?
In2 Se5 K5 94.79(8) . . ?
In9 Se5 K5 134.80(9) . . ?
In2 Se5 K1 88.59(10) . 1_556 ?
In9 Se5 K1 88.00(9) . 1_556 ?
K5 Se5 K1 135.29(11) . 1_556 ?
In3 Se6 In13 105.35(5) . 1_655 ?
In3 Se6 In6 106.78(5) . . ?
In13 Se6 In6 107.05(5) 1_655 . ?
In3 Se6 K4 93.31(7) . 1_655 ?
In13 Se6 K4 84.47(7) 1_655 1_655 ?
In6 Se6 K4 152.65(7) . 1_655 ?
In7 Se7 In6 102.31(5) . . ?
In7 Se7 K3 87.18(7) . . ?
In6 Se7 K3 95.43(8) . . ?
In7 Se7 K1 145.24(9) . 1_565 ?
In6 Se7 K1 86.32(10) . 1_565 ?
K3 Se7 K1 125.91(10) . 1_565 ?
In5 Se8 In7 102.06(5) . . ?
In5 Se8 In12 107.16(5) . 1_565 ?
In7 Se8 In12 106.18(5) . 1_565 ?
In5 Se8 K4 94.83(7) . . ?
In7 Se8 K4 85.00(7) . . ?
In12 Se8 K4 152.17(7) 1_565 . ?
In1 Se9 In11 102.93(5) 1_554 . ?
In1 Se9 In3 106.95(5) 1_554 . ?
In11 Se9 In3 101.50(5) . . ?
In1 Se10 In10 99.43(5) . . ?
In1 Se10 K5 94.00(7) . . ?
In10 Se10 K5 138.14(9) . . ?
In1 Se10 K2 83.53(6) . . ?
In10 Se10 K2 91.38(7) . . ?
K5 Se10 K2 129.63(10) . . ?
In1 Se10 K4 156.98(8) . . ?
In10 Se10 K4 93.96(7) . . ?
K5 Se10 K4 88.28(9) . . ?
K2 Se10 K4 77.49(8) . . ?
In5 Se11 In8 102.80(5) 1_545 . ?
In5 Se11 In9 101.40(5) 1_545 . ?
In8 Se11 In9 107.42(5) . . ?
In5 Se11 K2 90.73(7) 1_545 1_545 ?
In8 Se11 K2 157.27(8) . 1_545 ?
In9 Se11 K2 87.29(6) . 1_545 ?
In13 Se12 In10 100.04(5) 1_656 1_655 ?
In13 Se12 K5 157.72(9) 1_656 . ?
In10 Se12 K5 97.76(8) 1_655 . ?
In3 Se13 In7 101.99(6) . . ?
In3 Se13 K4 134.17(9) . . ?
In7 Se13 K4 96.46(8) . . ?
In3 Se13 K3 94.74(7) . . ?
In7 Se13 K3 82.17(7) . . ?
K4 Se13 K3 129.38(9) . . ?
In3 Se13 K5 91.77(8) . . ?
In7 Se13 K5 154.79(8) . . ?
K4 Se13 K5 88.59(9) . . ?
K3 Se13 K5 75.65(8) . . ?
In2 Se14 In4 97.85(5) . 1_545 ?
In2 Se14 K3 88.68(7) . 1_545 ?
In4 Se14 K3 92.26(7) 1_545 1_545 ?
In2 Se14 K2 156.10(8) . 1_645 ?
In4 Se14 K2 102.37(7) 1_545 1_645 ?
K3 Se14 K2 78.00(8) 1_545 1_645 ?
In8 Se15 In12 103.73(5) 1_655 1_655 ?
In8 Se15 K3 98.85(7) 1_655 1_545 ?
In12 Se15 K3 99.45(8) 1_655 1_545 ?
In6 Se16 In12 98.87(5) 1_445 . ?
In6 Se16 K2 97.47(7) 1_445 1_544 ?
In12 Se16 K2 136.76(8) . 1_544 ?
In6 Se16 K1 87.25(9) 1_445 1_455 ?
In12 Se16 K1 90.38(9) . 1_455 ?
K2 Se16 K1 130.22(11) 1_544 1_455 ?
In3 Se17 In14 98.86(5) . . ?
In5 Se18 In4 98.72(5) . . ?
In5 Se18 K2 90.88(8) . . ?
In4 Se18 K2 82.20(7) . . ?
In5 Se18 K3 81.05(7) . . ?
In4 Se18 K3 88.72(7) . . ?
K2 Se18 K3 166.83(9) . . ?
In9 Se19 In4 98.58(5) . 1_545 ?
In9 Se19 K2 93.60(8) . 1_545 ?
In4 Se19 K2 87.99(8) 1_545 1_545 ?
In9 Se19 K1 87.34(9) . 1_556 ?
In4 Se19 K1 87.45(10) 1_545 1_556 ?
K2 Se19 K1 175.44(12) 1_545 1_556 ?
In10 Se20 In11 102.04(5) . 1_556 ?
In10 Se20 In9 107.12(5) . . ?
In11 Se20 In9 104.69(5) 1_556 . ?
In10 Se20 K1 96.22(9) . 1_456 ?
In11 Se20 K1 88.95(8) 1_556 1_456 ?
In9 Se20 K1 149.45(9) . 1_456 ?
In11 Se21 In14 100.27(5) . . ?
In11 Se21 In12 100.95(5) . . ?
In14 Se21 In12 106.55(5) . . ?
In11 Se21 K1 98.55(9) . . ?
In14 Se21 K1 94.87(8) . . ?
In12 Se21 K1 147.73(9) . . ?
In11 Se22 In13 99.64(6) . . ?
In11 Se22 K4 129.41(8) . . ?
In13 Se22 K4 94.39(8) . . ?
In11 Se22 K1 92.56(10) . 1_455 ?
In13 Se22 K1 94.10(9) . 1_455 ?
K4 Se22 K1 134.72(12) . 1_455 ?
In14 Se23 In8 101.52(5) . . ?
In14 Se23 K4 136.22(8) . . ?
In8 Se23 K4 94.13(8) . . ?
In14 Se23 K5 91.94(8) . . ?
In8 Se23 K5 145.66(9) . . ?
K4 Se23 K5 97.67(10) . . ?
K3 Cl1 K4 114.79(15) . 1_655 ?
K3 Cl1 K5 103.95(15) . . ?
K4 Cl1 K5 111.66(15) 1_655 . ?
K3 Cl1 K2 106.89(15) . 1_655 ?
K4 Cl1 K2 108.59(15) 1_655 1_655 ?
K5 Cl1 K2 110.82(15) . 1_655 ?
Se16 K1 Se7 66.66(9) 1_655 1_545 ?
Se16 K1 Se22 92.32(10) 1_655 1_655 ?
Se7 K1 Se22 115.58(13) 1_545 1_655 ?
Se16 K1 Se5 122.07(15) 1_655 1_554 ?
Se7 K1 Se5 128.79(13) 1_545 1_554 ?
Se22 K1 Se5 114.27(14) 1_655 1_554 ?
Se16 K1 Se19 93.95(12) 1_655 1_554 ?
Se7 K1 Se19 62.71(8) 1_545 1_554 ?
Se22 K1 Se19 171.93(18) 1_655 1_554 ?
Se5 K1 Se19 66.28(8) 1_554 1_554 ?
Se16 K1 Se20 58.14(8) 1_655 1_654 ?
Se7 K1 Se20 124.53(14) 1_545 1_654 ?
Se22 K1 Se20 64.14(8) 1_655 1_654 ?
Se5 K1 Se20 87.57(12) 1_554 1_654 ?
Se19 K1 Se20 123.68(15) 1_554 1_654 ?
Se16 K1 Se21 125.47(15) 1_655 . ?
Se7 K1 Se21 59.09(9) 1_545 . ?
Se22 K1 Se21 114.79(14) 1_655 . ?
Se5 K1 Se21 89.88(10) 1_554 . ?
Se19 K1 Se21 57.27(7) 1_554 . ?
Se20 K1 Se21 176.39(16) 1_654 . ?
Cl1 K2 Se4 139.75(15) 1_455 1_556 ?
Cl1 K2 Se19 147.95(15) 1_455 1_565 ?
Se4 K2 Se19 64.64(7) 1_556 1_565 ?
Cl1 K2 Se16 135.27(15) 1_455 1_566 ?
Se4 K2 Se16 68.04(7) 1_556 1_566 ?
Se19 K2 Se16 64.97(7) 1_565 1_566 ?
Cl1 K2 Se11 85.18(11) 1_455 1_565 ?
Se4 K2 Se11 132.58(11) 1_556 1_565 ?
Se19 K2 Se11 67.97(7) 1_565 1_565 ?
Se16 K2 Se11 90.80(9) 1_566 1_565 ?
Cl1 K2 Se18 83.30(11) 1_455 . ?
Se4 K2 Se18 98.90(10) 1_556 . ?
Se19 K2 Se18 70.17(8) 1_565 . ?
Se16 K2 Se18 134.61(10) 1_566 . ?
Se11 K2 Se18 65.80(7) 1_565 . ?
Cl1 K2 Se10 81.21(11) 1_455 . ?
Se4 K2 Se10 68.15(7) 1_556 . ?
Se19 K2 Se10 97.22(9) 1_565 . ?
Se16 K2 Se10 136.17(10) 1_566 . ?
Se11 K2 Se10 120.58(11) 1_565 . ?
Se18 K2 Se10 55.31(6) . . ?
Cl1 K2 Se14 82.00(11) 1_455 1_465 ?
Se4 K2 Se14 127.40(11) 1_556 1_465 ?
Se19 K2 Se14 96.15(9) 1_565 1_465 ?
Se16 K2 Se14 59.63(7) 1_566 1_465 ?
Se11 K2 Se14 56.10(6) 1_565 1_465 ?
Se18 K2 Se14 120.87(10) . 1_465 ?
Se10 K2 Se14 163.13(10) . 1_465 ?
Cl1 K2 K3 36.43(9) 1_455 1_455 ?
Se4 K2 K3 170.67(12) 1_556 1_455 ?
Se19 K2 K3 123.00(10) 1_565 1_455 ?
Se16 K2 K3 109.21(10) 1_566 1_455 ?
Se11 K2 K3 55.19(6) 1_565 1_455 ?
Se18 K2 K3 89.26(8) . 1_455 ?
Se10 K2 K3 113.77(9) . 1_455 ?
Se14 K2 K3 49.74(6) 1_465 1_455 ?
Cl1 K2 K4 35.59(9) 1_455 . ?
Se4 K2 K4 119.23(11) 1_556 . ?
Se19 K2 K4 122.41(11) 1_565 . ?
Se16 K2 K4 170.83(11) 1_566 . ?
Se11 K2 K4 87.61(8) 1_565 . ?
Se18 K2 K4 52.25(7) . . ?
Se10 K2 K4 51.27(6) . . ?
Se14 K2 K4 112.40(9) 1_465 . ?
K3 K2 K4 62.66(7) 1_455 . ?
Cl1 K2 K5 34.52(9) 1_455 1_455 ?
Se4 K2 K5 114.30(10) 1_556 1_455 ?
Se19 K2 K5 176.96(12) 1_565 1_455 ?
Se16 K2 K5 112.01(10) 1_566 1_455 ?
Se11 K2 K5 112.94(9) 1_565 1_455 ?
Se18 K2 K5 112.88(9) . 1_455 ?
Se10 K2 K5 84.82(8) . 1_455 ?
Se14 K2 K5 82.27(8) 1_465 1_455 ?
K3 K2 K5 57.77(7) 1_455 1_455 ?
K4 K2 K5 60.63(8) . 1_455 ?
Cl1 K3 Se2 150.31(15) . 1_565 ?
Cl1 K3 Se7 142.62(13) . . ?
Se2 K3 Se7 63.42(6) 1_565 . ?
Cl1 K3 Se15 135.09(14) . 1_565 ?
Se2 K3 Se15 62.97(7) 1_565 1_565 ?
Se7 K3 Se15 60.17(6) . 1_565 ?
Cl1 K3 Se14 84.63(10) . 1_565 ?
Se2 K3 Se14 68.73(7) 1_565 1_565 ?
Se7 K3 Se14 131.99(11) . 1_565 ?
Se15 K3 Se14 94.94(9) 1_565 1_565 ?
Cl1 K3 Se13 84.24(10) . . ?
Se2 K3 Se13 98.98(9) 1_565 . ?
Se7 K3 Se13 70.05(7) . . ?
Se15 K3 Se13 130.06(10) 1_565 . ?
Se14 K3 Se13 122.80(11) 1_565 . ?
Cl1 K3 Se18 88.16(11) . . ?
Se2 K3 Se18 69.75(8) 1_565 . ?
Se7 K3 Se18 99.29(9) . . ?
Se15 K3 Se18 132.72(11) 1_565 . ?
Se14 K3 Se18 66.63(7) 1_565 . ?
Se13 K3 Se18 57.10(6) . . ?
Cl1 K3 K5 38.09(9) . . ?
Se2 K3 K5 124.02(11) 1_565 . ?
Se7 K3 K5 123.13(10) . . ?
Se15 K3 K5 172.82(12) 1_565 . ?
Se14 K3 K5 86.87(8) 1_565 . ?
Se13 K3 K5 53.18(7) . . ?
Se18 K3 K5 54.29(7) . . ?
Cl1 K3 K2 36.69(8) . 1_655 ?
Se2 K3 K2 120.76(10) 1_565 1_655 ?
Se7 K3 K2 170.88(12) . 1_655 ?
Se15 K3 K2 113.40(9) 1_565 1_655 ?
Se14 K3 K2 52.26(6) 1_565 1_655 ?
Se13 K3 K2 115.51(9) . 1_655 ?
Se18 K3 K2 89.83(8) . 1_655 ?
K5 K3 K2 62.47(7) . 1_655 ?
Cl1 K4 Se23 137.10(14) 1_455 . ?
Cl1 K4 Se13 136.29(14) 1_455 . ?
Se23 K4 Se13 67.64(8) . . ?
Cl1 K4 Se22 135.09(13) 1_455 . ?
Se23 K4 Se22 73.56(8) . . ?
Se13 K4 Se22 79.35(9) . . ?
Cl1 K4 Se3 79.57(11) 1_455 1_455 ?
Se23 K4 Se3 66.08(8) . 1_455 ?
Se13 K4 Se3 133.44(12) . 1_455 ?
Se22 K4 Se3 92.40(9) . 1_455 ?
Cl1 K4 Se10 81.38(10) 1_455 . ?
Se23 K4 Se10 60.98(7) . . ?
Se13 K4 Se10 89.81(9) . . ?
Se22 K4 Se10 133.89(11) . . ?
Se3 K4 Se10 63.45(6) 1_455 . ?
Cl1 K4 Se6 80.18(10) 1_455 1_455 ?
Se23 K4 Se6 138.09(12) . 1_455 ?
Se13 K4 Se6 99.91(10) . 1_455 ?
Se22 K4 Se6 64.71(7) . 1_455 ?
Se3 K4 Se6 117.81(10) 1_455 1_455 ?
Se10 K4 Se6 160.82(12) . 1_455 ?
Cl1 K4 Se8 80.47(11) 1_455 . ?
Se23 K4 Se8 132.33(11) . . ?
Se13 K4 Se8 64.81(7) . . ?
Se22 K4 Se8 100.46(9) . . ?
Se3 K4 Se8 159.96(12) 1_455 . ?
Se10 K4 Se8 115.11(10) . . ?
Se6 K4 Se8 56.38(6) 1_455 . ?
Cl1 K4 K2 35.82(8) 1_455 . ?
Se23 K4 K2 112.22(10) . . ?
Se13 K4 K2 109.46(10) . . ?
Se22 K4 K2 170.65(11) . . ?
Se3 K4 K2 83.73(8) 1_455 . ?
Se10 K4 K2 51.24(7) . . ?
Se6 K4 K2 109.65(9) 1_455 . ?
Se8 K4 K2 81.19(8) . . ?
Cl1 K4 K5 34.22(9) 1_455 1_455 ?
Se23 K4 K5 116.46(11) . 1_455 ?
Se13 K4 K5 169.74(12) . 1_455 ?
Se22 K4 K5 110.67(10) . 1_455 ?
Se3 K4 K5 50.61(7) 1_455 1_455 ?
Se10 K4 K5 84.65(8) . 1_455 ?
Se6 K4 K5 83.08(8) 1_455 1_455 ?
Se8 K4 K5 109.90(10) . 1_455 ?
K2 K4 K5 60.41(7) . 1_455 ?
Cl1 K5 Se23 139.18(15) . . ?
Cl1 K5 Se10 138.97(16) . . ?
Se23 K5 Se10 64.88(7) . . ?
Cl1 K5 Se5 135.64(15) . . ?
Se23 K5 Se5 74.74(8) . . ?
Se10 K5 Se5 73.01(9) . . ?
Cl1 K5 Se12 81.52(10) . . ?
Se23 K5 Se12 134.34(12) . . ?
Se10 K5 Se12 99.52(10) . . ?
Se5 K5 Se12 59.60(7) . . ?
Cl1 K5 Se3 78.94(11) . . ?
Se23 K5 Se3 99.48(10) . . ?
Se10 K5 Se3 138.01(12) . . ?
Se5 K5 Se3 65.16(8) . . ?
Se12 K5 Se3 62.55(7) . . ?
Cl1 K5 Se13 82.30(11) . . ?
Se23 K5 Se13 62.61(7) . . ?
Se10 K5 Se13 89.35(9) . . ?
Se5 K5 Se13 137.33(11) . . ?
Se12 K5 Se13 163.01(11) . . ?
Se3 K5 Se13 118.99(11) . . ?
Cl1 K5 Se1 82.83(11) . . ?
Se23 K5 Se1 129.65(12) . . ?
Se10 K5 Se1 64.79(7) . . ?
Se5 K5 Se1 92.06(9) . . ?
Se12 K5 Se1 57.19(6) . . ?
Se3 K5 Se1 118.81(10) . . ?
Se13 K5 Se1 115.50(11) . . ?
Cl1 K5 K3 37.96(9) . . ?
Se23 K5 K3 113.73(10) . . ?
Se10 K5 K3 109.21(11) . . ?
Se5 K5 K3 171.49(11) . . ?
Se12 K5 K3 111.93(9) . . ?
Se3 K5 K3 112.70(10) . . ?
Se13 K5 K3 51.17(7) . . ?
Se1 K5 K3 81.80(8) . . ?
Cl1 K5 K2 34.65(9) . 1_655 ?
Se23 K5 K2 173.28(12) . 1_655 ?
Se10 K5 K2 117.82(11) . 1_655 ?
Se5 K5 K2 111.80(10) . 1_655 ?
Se12 K5 K2 52.22(7) . 1_655 ?
Se3 K5 K2 82.42(8) . 1_655 ?
Se13 K5 K2 110.81(10) . 1_655 ?
Se1 K5 K2 53.29(7) . 1_655 ?
K3 K5 K2 59.77(7) . 1_655 ?
Cl1 K5 K4 34.12(10) . 1_655 ?
Se23 K5 K4 117.46(11) . 1_655 ?
Se10 K5 K4 171.94(12) . 1_655 ?
Se5 K5 K4 114.93(11) . 1_655 ?
Se12 K5 K4 84.15(8) . 1_655 ?
Se3 K5 K4 50.03(7) . 1_655 ?
Se13 K5 K4 85.36(9) . 1_655 ?
Se1 K5 K4 112.20(9) . 1_655 ?
K3 K5 K4 62.73(8) . 1_655 ?
K2 K5 K4 58.95(8) 1_655 1_655 ?

_refine_diff_density_max         0.851
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.173

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Rb5BaClIn18Se30
_database_code_depnum_ccdc_archive 'CCDC 2371877'
loop_
_audit_author_name
_audit_author_address
peishaomin
;Fujian Institute of Research of the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-04-02 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Rb5BaClIn18Se30
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'Cl Rb5 Ba In18 Se30'
_chemical_formula_sum            'Ba Cl In18 Rb5 Se30'
_chemical_formula_weight         5035.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           185
_space_group_name_H-M_alt        'P 63 c m'
_space_group_name_Hall           'P 6c -2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'

_cell_length_a                   14.06810(10)
_cell_length_b                   14.06810(10)
_cell_length_c                   19.7774(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3389.77(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22684
_cell_measurement_theta_min      2.0560
_cell_measurement_theta_max      37.8890

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.934
_exptl_crystal_F_000             4320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    26.283
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.044
_exptl_absorpt_correction_T_max  0.320
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.541
_oxdiff_exptl_absorpt_empirical_full_max 1.778
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            29888
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.059
_diffrn_reflns_theta_max         25.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2261
_reflns_number_gt                2215
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0284P)²+3.0137P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000130(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.028(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2261
_refine_ls_number_parameters     123
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0174
_refine_ls_wR_factor_ref         0.0436
_refine_ls_wR_factor_gt          0.0434
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 1.0000 1.0000 1.0002(4) 0.040(3) Uani 0.8 6 d S T P . .
Ba1A Ba 0.967(4) 1.0000 0.998(2) 0.027(4) Uani 0.0667 2 d S T P . .
Rb1 Rb 0.79172(8) 1.0000 0.29880(7) 0.0463(3) Uani 1 2 d S T P . .
Rb2 Rb 0.6667 0.3333 0.95096(10) 0.0606(5) Uani 1 3 d S T P . .
In1 In 0.82848(4) 0.49138(4) 0.75999(3) 0.02025(14) Uani 1 1 d . . . . .
In2 In 0.84177(4) 0.67435(4) 0.58580(3) 0.02086(13) Uani 1 1 d . . . . .
In3 In 0.49783(4) 1.0000 0.58331(3) 0.01996(16) Uani 1 2 d S T P . .
In4 In 0.66787(5) 1.0000 0.92984(4) 0.02115(18) Uani 1 2 d S T P . .
Se1 Se 0.67963(6) 1.0000 0.79493(5) 0.0174(2) Uani 1 2 d S T P . .
Se2 Se 0.81987(5) 0.48699(5) 0.62645(4) 0.01957(17) Uani 1 1 d . . . . .
Se3 Se 0.84765(7) 1.0000 0.63819(6) 0.0261(2) Uani 1 2 d S T P . .
Se4 Se 1.0000 0.4944(15) 0.9564(7) 0.044(7) Uani 0.5 2 d S T P . .
Se4A Se 1.024(3) 0.504(2) 0.9583(9) 0.038(3) Uani 0.25 1 d . . P . .
Se5 Se 0.8143(3) 0.6520(3) 0.95738(18) 0.0463(8) Uani 0.5 1 d . . P . .
Se5A Se 0.8449(3) 0.7033(2) 0.96038(17) 0.0349(6) Uani 0.5 1 d . . P . .
Se6 Se 0.67026(5) 0.51006(6) 0.80599(5) 0.02736(19) Uani 1 1 d . . . . .
Se7 Se 0.33097(6) 1.0000 0.64145(6) 0.0178(2) Uani 1 2 d S T P . .
Cl1 Cl 1.0000 1.0000 0.85077(19) 0.0295(9) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ba1 Ba1A 0.46(5) 3_675 ?
Ba1 Ba1A 0.46(5) 2_765 ?
Ba1 Cl1 2.955(10) . ?
Ba1 Se3 3.470(7) 5_565 ?
Ba1 Se3 3.470(7) 4_775 ?
Ba1 Se3 3.470(7) 6_655 ?
Ba1 Se5A 3.701(3) . ?
Ba1 Se5A 3.701(3) 10 ?
Ba1 Se5A 3.701(3) 11_675 ?
Ba1 Se5A 3.701(3) 2_765 ?
Ba1 Se5A 3.701(3) 12_765 ?
Ba1 Se5A 3.701(3) 3_675 ?
Ba1A Ba1A 0.80(9) 3_675 ?
Ba1A Ba1A 0.80(9) 2_765 ?
Ba1A Cl1 2.96(4) . ?
Ba1A Se5A 3.32(4) 10 ?
Ba1A Se5A 3.32(4) 3_675 ?
Ba1A Se3 3.38(3) 5_565 ?
Ba1A Se3 3.38(3) 6_655 ?
Ba1A Se5A 3.710(10) . ?
Ba1A Se5A 3.710(10) 11_675 ?
Ba1A Se3 3.80(5) 4_775 ?
Ba1A In2 3.97(4) 5_565 ?
Ba1A In2 3.97(4) 9_565 ?
Rb1 Cl1 3.1051(17) 4_774 ?
Rb1 Se6 3.4453(12) 5_564 ?
Rb1 Se6 3.4453(12) 9_564 ?
Rb1 Se7 3.5586(17) 4_674 ?
Rb1 Se5A 3.640(4) 9_564 ?
Rb1 Se5A 3.640(4) 5_564 ?
Rb1 Se5 3.798(4) 9_564 ?
Rb1 Se5 3.798(4) 5_564 ?
Rb1 Se1 3.9621(7) 5_564 ?
Rb1 Se1 3.9621(7) 6_654 ?
Rb1 Se3 4.1218(16) 6_654 ?
Rb1 Se3 4.1218(16) 5_564 ?
Rb2 Se4A 3.77(3) 12_765 ?
Rb2 Se4A 3.77(4) 10_545 ?
Rb2 Se4A 3.77(3) 11_565 ?
Rb2 Se6 3.7786(18) 3_665 ?
Rb2 Se6 3.7786(18) 2_655 ?
Rb2 Se6 3.7786(18) . ?
Rb2 Se5 3.888(3) 3_665 ?
Rb2 Se5 3.888(3) 2_655 ?
Rb2 Se5 3.888(3) . ?
Rb2 Se4 4.0633(9) . ?
Rb2 Se4 4.0633(9) 3_665 ?
Rb2 Se4 4.0633(7) 2_655 ?
In1 Se6 2.5273(8) 3_665 ?
In1 Se6 2.5369(8) . ?
In1 Se1 2.6312(7) 2_765 ?
In1 Se2 2.6431(8) . ?
In2 Se5A 2.506(3) 8_654 ?
In2 Se5 2.556(3) 8_654 ?
In2 Se3 2.5583(8) 2_765 ?
In2 Se2 2.6223(7) . ?
In2 Se7 2.6345(8) 3_565 ?
In2 Ba1A 3.97(4) 6_654 ?
In3 Se4A 2.494(17) 6_554 ?
In3 Se4A 2.494(17) 7_674 ?
In3 Se4 2.511(14) 6_554 ?
In3 Se2 2.6052(7) 3_675 ?
In3 Se2 2.6052(7) 10 ?
In3 Se7 2.6139(11) . ?
In4 Se4 2.50(2) 3_675 ?
In4 Se5A 2.542(3) 3_675 ?
In4 Se5A 2.542(3) 10 ?
In4 Se4A 2.56(2) 3_675 ?
In4 Se4A 2.56(2) 10 ?
In4 Se5 2.567(3) 3_675 ?
In4 Se5 2.567(3) 10 ?
In4 Se1 2.6733(12) . ?
Se1 In1 2.6312(7) 10 ?
Se1 In1 2.6312(7) 3_675 ?
Se1 Rb1 3.9621(7) 5_565 ?
Se1 Rb1 3.9621(7) 6_655 ?
Se2 In3 2.6051(7) 2_765 ?
Se2 Rb2 4.0873(18) 7_664 ?
Se3 In2 2.5584(8) 10 ?
Se3 In2 2.5584(8) 3_675 ?
Se3 Ba1A 3.38(3) 6_654 ?
Se3 Ba1A 3.38(3) 5_564 ?
Se3 Ba1 3.470(7) 4_774 ?
Se3 Ba1A 3.80(5) 4_774 ?
Se3 Rb1 4.1218(16) 5_565 ?
Se3 Rb1 4.1218(16) 6_655 ?
Se4 Se4A 0.30(4) 12_765 ?
Se4 In4 2.50(2) 2_765 ?
Se4 In3 2.511(14) 5 ?
Se4 Rb2 4.0633(7) 10_655 ?
Se4A Se4A 0.59(7) 12_765 ?
Se4A In3 2.494(17) 5 ?
Se4A In4 2.56(2) 2_765 ?
Se4A Rb2 3.77(3) 10_655 ?
Se5 Se5A 0.632(3) . ?
Se5 In2 2.556(3) 8_655 ?
Se5 In4 2.567(3) 2_765 ?
Se5 Rb1 3.798(4) 6_655 ?
Se5A In2 2.506(3) 8_655 ?
Se5A In4 2.542(3) 2_765 ?
Se5A Ba1A 3.32(4) 2_765 ?
Se5A Rb1 3.640(4) 6_655 ?
Se6 In1 2.5273(8) 2_655 ?
Se6 Rb1 3.4453(12) 6_655 ?
Se7 In2 2.6345(8) 12_665 ?
Se7 In2 2.6345(8) 2_665 ?
Se7 Rb1 3.5585(17) 4_675 ?
Cl1 Ba1A 2.96(4) 3_675 ?
Cl1 Ba1A 2.96(4) 2_765 ?
Cl1 Rb1 3.1052(17) 6_655 ?
Cl1 Rb1 3.1052(17) 4_775 ?
Cl1 Rb1 3.1052(17) 5_565 ?

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
Ba1A Ba1 Ba1A 119.4(17) 3_675 2_765 ?
Ba1A Ba1 Cl1 86(6) 3_675 . ?
Ba1A Ba1 Cl1 86(6) 2_765 . ?
Ba1A Ba1 Se3 76(5) 3_675 5_565 ?
Ba1A Ba1 Se3 132(6) 2_765 5_565 ?
Cl1 Ba1 Se3 141.86(9) . 5_565 ?
Ba1A Ba1 Se3 76(5) 3_675 4_775 ?
Ba1A Ba1 Se3 76(5) 2_765 4_775 ?
Cl1 Ba1 Se3 141.86(9) . 4_775 ?
Se3 Ba1 Se3 64.67(15) 5_565 4_775 ?
Ba1A Ba1 Se3 132(6) 3_675 6_655 ?
Ba1A Ba1 Se3 76(5) 2_765 6_655 ?
Cl1 Ba1 Se3 141.86(9) . 6_655 ?
Se3 Ba1 Se3 64.67(15) 5_565 6_655 ?
Se3 Ba1 Se3 64.67(15) 4_775 6_655 ?
Ba1A Ba1 Se5A 147(3) 3_675 . ?
Ba1A Ba1 Se5A 32.2(18) 2_765 . ?
Cl1 Ba1 Se5A 77.72(14) . . ?
Se3 Ba1 Se5A 132.99(19) 5_565 . ?
Se3 Ba1 Se5A 100.56(10) 4_775 . ?
Se3 Ba1 Se5A 68.71(7) 6_655 . ?
Ba1A Ba1 Se5A 147(3) 3_675 10 ?
Ba1A Ba1 Se5A 87.6(13) 2_765 10 ?
Cl1 Ba1 Se5A 77.72(14) . 10 ?
Se3 Ba1 Se5A 100.56(10) 5_565 10 ?
Se3 Ba1 Se5A 132.99(19) 4_775 10 ?
Se3 Ba1 Se5A 68.71(7) 6_655 10 ?
Se5A Ba1 Se5A 55.56(11) . 10 ?
Ba1A Ba1 Se5A 32.2(17) 3_675 11_675 ?
Ba1A Ba1 Se5A 147(3) 2_765 11_675 ?
Cl1 Ba1 Se5A 77.72(14) . 11_675 ?
Se3 Ba1 Se5A 68.71(7) 5_565 11_675 ?
Se3 Ba1 Se5A 100.56(10) 4_775 11_675 ?
Se3 Ba1 Se5A 132.99(19) 6_655 11_675 ?
Se5A Ba1 Se5A 155.2(3) . 11_675 ?
Se5A Ba1 Se5A 115.60(10) 10 11_675 ?
Ba1A Ba1 Se5A 32.2(17) 3_675 2_765 ?
Ba1A Ba1 Se5A 87.6(13) 2_765 2_765 ?
Cl1 Ba1 Se5A 77.72(14) . 2_765 ?
Se3 Ba1 Se5A 100.56(10) 5_565 2_765 ?
Se3 Ba1 Se5A 68.71(7) 4_775 2_765 ?
Se3 Ba1 Se5A 132.99(19) 6_655 2_765 ?
Se5A Ba1 Se5A 115.60(10) . 2_765 ?
Se5A Ba1 Se5A 155.2(3) 10 2_765 ?
Se5A Ba1 Se5A 61.42(11) 11_675 2_765 ?
Ba1A Ba1 Se5A 87.6(13) 3_675 12_765 ?
Ba1A Ba1 Se5A 32.2(17) 2_765 12_765 ?
Cl1 Ba1 Se5A 77.72(14) . 12_765 ?
Se3 Ba1 Se5A 132.99(19) 5_565 12_765 ?
Se3 Ba1 Se5A 68.71(7) 4_775 12_765 ?
Se3 Ba1 Se5A 100.56(10) 6_655 12_765 ?
Se5A Ba1 Se5A 61.42(11) . 12_765 ?
Se5A Ba1 Se5A 115.60(10) 10 12_765 ?
Se5A Ba1 Se5A 115.60(10) 11_675 12_765 ?
Se5A Ba1 Se5A 55.56(11) 2_765 12_765 ?
Ba1A Ba1 Se5A 87.6(13) 3_675 3_675 ?
Ba1A Ba1 Se5A 147(3) 2_765 3_675 ?
Cl1 Ba1 Se5A 77.72(14) . 3_675 ?
Se3 Ba1 Se5A 68.71(7) 5_565 3_675 ?
Se3 Ba1 Se5A 132.99(19) 4_775 3_675 ?
Se3 Ba1 Se5A 100.56(10) 6_655 3_675 ?
Se5A Ba1 Se5A 115.60(10) . 3_675 ?
Se5A Ba1 Se5A 61.42(11) 10 3_675 ?
Se5A Ba1 Se5A 55.56(11) 11_675 3_675 ?
Se5A Ba1 Se5A 115.60(10) 2_765 3_675 ?
Se5A Ba1 Se5A 155.2(3) 12_765 3_675 ?
Ba1A Ba1A Ba1A 59.999(18) 3_675 2_765 ?
Ba1A Ba1A Cl1 82.2(9) 3_675 . ?
Ba1A Ba1A Cl1 82.2(9) 2_765 . ?
Ba1A Ba1A Se5A 165.7(7) 3_675 10 ?
Ba1A Ba1A Se5A 113.5(6) 2_765 10 ?
Cl1 Ba1A Se5A 84.2(10) . 10 ?
Ba1A Ba1A Se5A 113.5(5) 3_675 3_675 ?
Ba1A Ba1A Se5A 165.7(7) 2_765 3_675 ?
Cl1 Ba1A Se5A 84.2(10) . 3_675 ?
Se5A Ba1A Se5A 69.5(10) 10 3_675 ?
Ba1A Ba1A Se3 83.2(8) 3_675 5_565 ?
Ba1A Ba1A Se3 115.5(8) 2_765 5_565 ?
Cl1 Ba1A Se3 146.6(4) . 5_565 ?
Se5A Ba1A Se3 110.8(14) 10 5_565 ?
Se5A Ba1A Se3 74.4(7) 3_675 5_565 ?
Ba1A Ba1A Se3 115.5(8) 3_675 6_655 ?
Ba1A Ba1A Se3 83.2(8) 2_765 6_655 ?
Cl1 Ba1A Se3 146.6(4) . 6_655 ?
Se5A Ba1A Se3 74.4(7) 10 6_655 ?
Se5A Ba1A Se3 110.8(14) 3_675 6_655 ?
Se3 Ba1A Se3 66.5(8) 5_565 6_655 ?
Ba1A Ba1A Se5A 113.7(8) 3_675 . ?
Ba1A Ba1A Se5A 55.0(8) 2_765 . ?
Cl1 Ba1A Se5A 77.5(6) . . ?
Se5A Ba1A Se5A 58.5(3) 10 . ?
Se5A Ba1A Se5A 126.0(13) 3_675 . ?
Se3 Ba1A Se5A 135.9(10) 5_565 . ?
Se3 Ba1A Se5A 69.5(2) 6_655 . ?
Ba1A Ba1A Se5A 55.0(8) 3_675 11_675 ?
Ba1A Ba1A Se5A 113.7(7) 2_765 11_675 ?
Cl1 Ba1A Se5A 77.5(6) . 11_675 ?
Se5A Ba1A Se5A 126.0(13) 10 11_675 ?
Se5A Ba1A Se5A 58.5(3) 3_675 11_675 ?
Se3 Ba1A Se5A 69.5(2) 5_565 11_675 ?
Se3 Ba1A Se5A 135.9(10) 6_655 11_675 ?
Se5A Ba1A Se5A 153.9(13) . 11_675 ?
Ba1A Ba1A Se3 53.5(6) 3_675 4_775 ?
Ba1A Ba1A Se3 53.5(5) 2_765 4_775 ?
Cl1 Ba1A Se3 127.7(16) . 4_775 ?
Se5A Ba1A Se3 135.0(8) 10 4_775 ?
Se5A Ba1A Se3 135.0(8) 3_675 4_775 ?
Se3 Ba1A Se3 61.9(7) 5_565 4_775 ?
Se3 Ba1A Se3 61.9(7) 6_655 4_775 ?
Se5A Ba1A Se3 94.6(8) . 4_775 ?
Se5A Ba1A Se3 94.6(8) 11_675 4_775 ?
Ba1A Ba1A In2 153.8(6) 3_675 5_565 ?
Ba1A Ba1A In2 112.6(5) 2_765 5_565 ?
Cl1 Ba1A In2 123.1(12) . 5_565 ?
Se5A Ba1A In2 38.9(5) 10 5_565 ?
Se5A Ba1A In2 78.9(10) 3_675 5_565 ?
Se3 Ba1A In2 78.1(9) 5_565 5_565 ?
Se3 Ba1A In2 39.7(4) 6_655 5_565 ?
Se5A Ba1A In2 70.2(4) . 5_565 ?
Se5A Ba1A In2 131.4(11) 11_675 5_565 ?
Se3 Ba1A In2 101.0(9) 4_775 5_565 ?
Ba1A Ba1A In2 112.6(5) 3_675 9_565 ?
Ba1A Ba1A In2 153.8(6) 2_765 9_565 ?
Cl1 Ba1A In2 123.1(12) . 9_565 ?
Se5A Ba1A In2 78.9(10) 10 9_565 ?
Se5A Ba1A In2 38.9(5) 3_675 9_565 ?
Se3 Ba1A In2 39.7(4) 5_565 9_565 ?
Se3 Ba1A In2 78.1(9) 6_655 9_565 ?
Se5A Ba1A In2 131.4(11) . 9_565 ?
Se5A Ba1A In2 70.2(4) 11_675 9_565 ?
Se3 Ba1A In2 101.0(9) 4_775 9_565 ?
In2 Ba1A In2 61.8(7) 5_565 9_565 ?
Cl1 Rb1 Se6 139.72(4) 4_774 5_564 ?
Cl1 Rb1 Se6 139.72(4) 4_774 9_564 ?
Se6 Rb1 Se6 69.02(3) 5_564 9_564 ?
Cl1 Rb1 Se7 138.35(8) 4_774 4_674 ?
Se6 Rb1 Se7 68.71(3) 5_564 4_674 ?
Se6 Rb1 Se7 68.71(3) 9_564 4_674 ?
Cl1 Rb1 Se5A 76.92(8) 4_774 9_564 ?
Se6 Rb1 Se5A 100.14(6) 5_564 9_564 ?
Se6 Rb1 Se5A 68.85(5) 9_564 9_564 ?
Se7 Rb1 Se5A 137.28(5) 4_674 9_564 ?
Cl1 Rb1 Se5A 76.92(8) 4_774 5_564 ?
Se6 Rb1 Se5A 68.85(5) 5_564 5_564 ?
Se6 Rb1 Se5A 100.14(6) 9_564 5_564 ?
Se7 Rb1 Se5A 137.28(5) 4_674 5_564 ?
Se5A Rb1 Se5A 56.57(10) 9_564 5_564 ?
Cl1 Rb1 Se5 86.07(8) 4_774 9_564 ?
Se6 Rb1 Se5 94.71(6) 5_564 9_564 ?
Se6 Rb1 Se5 59.49(5) 9_564 9_564 ?
Se7 Rb1 Se5 128.08(6) 4_674 9_564 ?
Se5A Rb1 Se5 9.44(6) 9_564 9_564 ?
Se5A Rb1 Se5 60.46(4) 5_564 9_564 ?
Cl1 Rb1 Se5 86.07(8) 4_774 5_564 ?
Se6 Rb1 Se5 59.49(5) 5_564 5_564 ?
Se6 Rb1 Se5 94.71(6) 9_564 5_564 ?
Se7 Rb1 Se5 128.08(6) 4_674 5_564 ?
Se5A Rb1 Se5 60.46(4) 9_564 5_564 ?
Se5A Rb1 Se5 9.44(6) 5_564 5_564 ?
Se5 Rb1 Se5 62.74(10) 9_564 5_564 ?
Cl1 Rb1 Se1 81.099(19) 4_774 5_564 ?
Se6 Rb1 Se1 134.38(3) 5_564 5_564 ?
Se6 Rb1 Se1 65.370(15) 9_564 5_564 ?
Se7 Rb1 Se1 93.78(2) 4_674 5_564 ?
Se5A Rb1 Se1 64.01(6) 9_564 5_564 ?
Se5A Rb1 Se1 119.70(6) 5_564 5_564 ?
Se5 Rb1 Se1 62.62(5) 9_564 5_564 ?
Se5 Rb1 Se1 124.46(6) 5_564 5_564 ?
Cl1 Rb1 Se1 81.099(19) 4_774 6_654 ?
Se6 Rb1 Se1 65.370(15) 5_564 6_654 ?
Se6 Rb1 Se1 134.38(3) 9_564 6_654 ?
Se7 Rb1 Se1 93.78(2) 4_674 6_654 ?
Se5A Rb1 Se1 119.70(6) 9_564 6_654 ?
Se5A Rb1 Se1 64.01(5) 5_564 6_654 ?
Se5 Rb1 Se1 124.46(6) 9_564 6_654 ?
Se5 Rb1 Se1 62.62(5) 5_564 6_654 ?
Se1 Rb1 Se1 160.21(4) 5_564 6_654 ?
Cl1 Rb1 Se3 80.19(6) 4_774 6_654 ?
Se6 Rb1 Se3 98.50(3) 5_564 6_654 ?
Se6 Rb1 Se3 131.15(4) 9_564 6_654 ?
Se7 Rb1 Se3 62.92(3) 4_674 6_654 ?
Se5A Rb1 Se3 157.03(6) 9_564 6_654 ?
Se5A Rb1 Se3 119.60(6) 5_564 6_654 ?
Se5 Rb1 Se3 165.62(6) 9_564 6_654 ?
Se5 Rb1 Se3 119.99(5) 5_564 6_654 ?
Se1 Rb1 Se3 110.60(4) 5_564 6_654 ?
Se1 Rb1 Se3 57.62(2) 6_654 6_654 ?
Cl1 Rb1 Se3 80.19(6) 4_774 5_564 ?
Se6 Rb1 Se3 131.15(4) 5_564 5_564 ?
Se6 Rb1 Se3 98.50(3) 9_564 5_564 ?
Se7 Rb1 Se3 62.92(3) 4_674 5_564 ?
Se5A Rb1 Se3 119.60(6) 9_564 5_564 ?
Se5A Rb1 Se3 157.03(6) 5_564 5_564 ?
Se5 Rb1 Se3 119.99(5) 9_564 5_564 ?
Se5 Rb1 Se3 165.62(6) 5_564 5_564 ?
Se1 Rb1 Se3 57.62(2) 5_564 5_564 ?
Se1 Rb1 Se3 110.60(3) 6_654 5_564 ?
Se3 Rb1 Se3 53.53(3) 6_654 5_564 ?
Se4A Rb2 Se4A 119.85(4) 12_765 10_545 ?
Se4A Rb2 Se4A 119.85(4) 12_765 11_565 ?
Se4A Rb2 Se4A 119.85(4) 10_545 11_565 ?
Se4A Rb2 Se6 57.4(2) 12_765 3_665 ?
Se4A Rb2 Se6 92.1(3) 10_545 3_665 ?
Se4A Rb2 Se6 126.1(2) 11_565 3_665 ?
Se4A Rb2 Se6 126.1(2) 12_765 2_655 ?
Se4A Rb2 Se6 57.4(2) 10_545 2_655 ?
Se4A Rb2 Se6 92.1(3) 11_565 2_655 ?
Se6 Rb2 Se6 68.68(4) 3_665 2_655 ?
Se4A Rb2 Se6 92.1(3) 12_765 . ?
Se4A Rb2 Se6 126.1(2) 10_545 . ?
Se4A Rb2 Se6 57.4(2) 11_565 . ?
Se6 Rb2 Se6 68.68(4) 3_665 . ?
Se6 Rb2 Se6 68.68(4) 2_655 . ?
Se4A Rb2 Se5 55.8(3) 12_765 3_665 ?
Se4A Rb2 Se5 64.1(3) 10_545 3_665 ?
Se4A Rb2 Se5 174.2(4) 11_565 3_665 ?
Se6 Rb2 Se5 56.11(5) 3_665 3_665 ?
Se6 Rb2 Se5 93.67(5) 2_655 3_665 ?
Se6 Rb2 Se5 124.61(6) . 3_665 ?
Se4A Rb2 Se5 174.2(3) 12_765 2_655 ?
Se4A Rb2 Se5 55.8(3) 10_545 2_655 ?
Se4A Rb2 Se5 64.1(3) 11_565 2_655 ?
Se6 Rb2 Se5 124.61(6) 3_665 2_655 ?
Se6 Rb2 Se5 56.11(5) 2_655 2_655 ?
Se6 Rb2 Se5 93.67(5) . 2_655 ?
Se5 Rb2 Se5 119.894(7) 3_665 2_655 ?
Se4A Rb2 Se5 64.1(3) 12_765 . ?
Se4A Rb2 Se5 174.2(3) 10_545 . ?
Se4A Rb2 Se5 55.8(4) 11_565 . ?
Se6 Rb2 Se5 93.67(5) 3_665 . ?
Se6 Rb2 Se5 124.61(6) 2_655 . ?
Se6 Rb2 Se5 56.11(5) . . ?
Se5 Rb2 Se5 119.894(7) 3_665 . ?
Se5 Rb2 Se5 119.894(7) 2_655 . ?
Se4A Rb2 Se4 0.9(6) 12_765 . ?
Se4A Rb2 Se4 120.5(6) 10_545 . ?
Se4A Rb2 Se4 119.3(6) 11_565 . ?
Se6 Rb2 Se4 57.04(18) 3_665 . ?
Se6 Rb2 Se4 125.71(19) 2_655 . ?
Se6 Rb2 Se4 91.2(3) . . ?
Se5 Rb2 Se4 56.4(3) 3_665 . ?
Se5 Rb2 Se4 175.1(3) 2_655 . ?
Se5 Rb2 Se4 63.5(3) . . ?
Se4A Rb2 Se4 119.3(6) 12_765 3_665 ?
Se4A Rb2 Se4 0.9(6) 10_545 3_665 ?
Se4A Rb2 Se4 120.5(6) 11_565 3_665 ?
Se6 Rb2 Se4 91.2(3) 3_665 3_665 ?
Se6 Rb2 Se4 57.04(19) 2_655 3_665 ?
Se6 Rb2 Se4 125.71(19) . 3_665 ?
Se5 Rb2 Se4 63.5(3) 3_665 3_665 ?
Se5 Rb2 Se4 56.4(3) 2_655 3_665 ?
Se5 Rb2 Se4 175.1(3) . 3_665 ?
Se4 Rb2 Se4 119.93(2) . 3_665 ?
Se4A Rb2 Se4 120.5(6) 12_765 2_655 ?
Se4A Rb2 Se4 119.3(6) 10_545 2_655 ?
Se4A Rb2 Se4 0.9(6) 11_565 2_655 ?
Se6 Rb2 Se4 125.71(19) 3_665 2_655 ?
Se6 Rb2 Se4 91.2(3) 2_655 2_655 ?
Se6 Rb2 Se4 57.04(18) . 2_655 ?
Se5 Rb2 Se4 175.1(3) 3_665 2_655 ?
Se5 Rb2 Se4 63.5(3) 2_655 2_655 ?
Se5 Rb2 Se4 56.4(3) . 2_655 ?
Se4 Rb2 Se4 119.93(3) . 2_655 ?
Se4 Rb2 Se4 119.93(2) 3_665 2_655 ?
Se6 In1 Se6 114.67(4) 3_665 . ?
Se6 In1 Se1 111.86(3) 3_665 2_765 ?
Se6 In1 Se1 102.25(3) . 2_765 ?
Se6 In1 Se2 111.19(3) 3_665 . ?
Se6 In1 Se2 109.18(3) . . ?
Se1 In1 Se2 107.11(3) 2_765 . ?
Se6 In1 Rb2 59.02(2) 3_665 . ?
Se6 In1 Rb2 59.01(2) . . ?
Se1 In1 Rb2 105.41(3) 2_765 . ?
Se2 In1 Rb2 147.19(2) . . ?
Se5A In2 Se5 14.30(8) 8_654 8_654 ?
Se5A In2 Se3 106.25(7) 8_654 2_765 ?
Se5 In2 Se3 118.36(9) 8_654 2_765 ?
Se5A In2 Se2 114.92(7) 8_654 . ?
Se5 In2 Se2 101.34(8) 8_654 . ?
Se3 In2 Se2 116.27(3) 2_765 . ?
Se5A In2 Se7 115.35(8) 8_654 3_565 ?
Se5 In2 Se7 116.62(8) 8_654 3_565 ?
Se3 In2 Se7 102.04(3) 2_765 3_565 ?
Se2 In2 Se7 101.55(3) . 3_565 ?
Se5A In2 Ba1A 56.2(6) 8_654 6_654 ?
Se5 In2 Ba1A 70.5(6) 8_654 6_654 ?
Se3 In2 Ba1A 57.6(6) 2_765 6_654 ?
Se2 In2 Ba1A 160.6(4) . 6_654 ?
Se7 In2 Ba1A 97.8(4) 3_565 6_654 ?
Se4A In3 Se4A 13.7(16) 6_554 7_674 ?
Se4A In3 Se4 6.9(8) 6_554 6_554 ?
Se4A In3 Se4 6.9(8) 7_674 6_554 ?
Se4A In3 Se2 101.5(8) 6_554 3_675 ?
Se4A In3 Se2 113.6(7) 7_674 3_675 ?
Se4 In3 Se2 108.0(2) 6_554 3_675 ?
Se4A In3 Se2 113.6(7) 6_554 10 ?
Se4A In3 Se2 101.5(8) 7_674 10 ?
Se4 In3 Se2 108.0(2) 6_554 10 ?
Se2 In3 Se2 114.79(4) 3_675 10 ?
Se4A In3 Se7 119.2(5) 6_554 . ?
Se4A In3 Se7 119.2(5) 7_674 . ?
Se4 In3 Se7 118.6(5) 6_554 . ?
Se2 In3 Se7 103.89(3) 3_675 . ?
Se2 In3 Se7 103.89(3) 10 . ?
Se4 In4 Se5A 124.14(15) 3_675 3_675 ?
Se4 In4 Se5A 124.14(15) 3_675 10 ?
Se5A In4 Se5A 96.04(12) 3_675 10 ?
Se4 In4 Se4A 6.7(8) 3_675 3_675 ?
Se5A In4 Se4A 129.8(7) 3_675 3_675 ?
Se5A In4 Se4A 117.8(7) 10 3_675 ?
Se4 In4 Se4A 6.7(8) 3_675 10 ?
Se5A In4 Se4A 117.8(8) 3_675 10 ?
Se5A In4 Se4A 129.8(7) 10 10 ?
Se4A In4 Se4A 13.3(16) 3_675 10 ?
Se4 In4 Se5 111.57(12) 3_675 3_675 ?
Se5A In4 Se5 14.20(8) 3_675 3_675 ?
Se5A In4 Se5 109.95(11) 10 3_675 ?
Se4A In4 Se5 117.7(7) 3_675 3_675 ?
Se4A In4 Se5 105.0(8) 10 3_675 ?
Se4 In4 Se5 111.57(12) 3_675 10 ?
Se5A In4 Se5 109.95(11) 3_675 10 ?
Se5A In4 Se5 14.20(8) 10 10 ?
Se4A In4 Se5 105.0(8) 3_675 10 ?
Se4A In4 Se5 117.7(7) 10 10 ?
Se5 In4 Se5 123.65(15) 3_675 10 ?
Se4 In4 Se1 105.7(3) 3_675 . ?
Se5A In4 Se1 101.44(8) 3_675 . ?
Se5A In4 Se1 101.44(8) 10 . ?
Se4A In4 Se1 106.2(4) 3_675 . ?
Se4A In4 Se1 106.2(4) 10 . ?
Se5 In4 Se1 100.70(8) 3_675 . ?
Se5 In4 Se1 100.70(8) 10 . ?
In1 Se1 In1 105.16(4) 10 3_675 ?
In1 Se1 In4 103.19(3) 10 . ?
In1 Se1 In4 103.19(3) 3_675 . ?
In1 Se1 Rb1 159.13(4) 10 5_565 ?
In1 Se1 Rb1 85.244(19) 3_675 5_565 ?
In4 Se1 Rb1 91.62(3) . 5_565 ?
In1 Se1 Rb1 85.244(19) 10 6_655 ?
In1 Se1 Rb1 159.13(4) 3_675 6_655 ?
In4 Se1 Rb1 91.62(3) . 6_655 ?
Rb1 Se1 Rb1 79.65(4) 5_565 6_655 ?
In3 Se2 In2 102.64(3) 2_765 . ?
In3 Se2 In1 107.10(3) 2_765 . ?
In2 Se2 In1 107.57(3) . . ?
In3 Se2 Rb2 89.60(3) 2_765 7_664 ?
In2 Se2 Rb2 92.13(3) . 7_664 ?
In1 Se2 Rb2 150.08(3) . 7_664 ?
In2 Se3 In2 97.79(4) 10 3_675 ?
In2 Se3 Ba1A 82.7(9) 10 6_654 ?
In2 Se3 Ba1A 92.9(5) 3_675 6_654 ?
In2 Se3 Ba1A 92.9(5) 10 5_564 ?
In2 Se3 Ba1A 82.7(9) 3_675 5_564 ?
Ba1A Se3 Ba1A 13.6(16) 6_654 5_564 ?
In2 Se3 Ba1 90.08(7) 10 4_774 ?
In2 Se3 Ba1 90.08(7) 3_675 4_774 ?
Ba1A Se3 Ba1 7.6(9) 6_654 4_774 ?
Ba1A Se3 Ba1 7.6(9) 5_564 4_774 ?
In2 Se3 Ba1A 93.5(5) 10 4_774 ?
In2 Se3 Ba1A 93.5(5) 3_675 4_774 ?
Ba1A Se3 Ba1A 11.0(12) 6_654 4_774 ?
Ba1A Se3 Ba1A 11.0(12) 5_564 4_774 ?
Ba1 Se3 Ba1A 5.2(8) 4_774 4_774 ?
In2 Se3 Rb1 149.45(4) 10 5_565 ?
In2 Se3 Rb1 86.18(2) 3_675 5_565 ?
Ba1A Se3 Rb1 127.5(8) 6_654 5_565 ?
Ba1A Se3 Rb1 117.6(5) 5_564 5_565 ?
Ba1 Se3 Rb1 120.30(7) 4_774 5_565 ?
Ba1A Se3 Rb1 116.6(5) 4_774 5_565 ?
In2 Se3 Rb1 86.18(2) 10 6_655 ?
In2 Se3 Rb1 149.45(4) 3_675 6_655 ?
Ba1A Se3 Rb1 117.6(5) 6_654 6_655 ?
Ba1A Se3 Rb1 127.5(8) 5_564 6_655 ?
Ba1 Se3 Rb1 120.30(7) 4_774 6_655 ?
Ba1A Se3 Rb1 116.6(5) 4_774 6_655 ?
Rb1 Se3 Rb1 76.00(4) 5_565 6_655 ?
Se4A Se4 In4 98(8) 12_765 2_765 ?
Se4A Se4 In3 83(6) 12_765 5 ?
In4 Se4 In3 99.7(6) 2_765 5 ?
Se4A Se4 Rb2 172(8) 12_765 10_655 ?
In4 Se4 Rb2 88.6(3) 2_765 10_655 ?
In3 Se4 Rb2 91.5(2) 5 10_655 ?
Se4A Se4 Rb2 12(8) 12_765 . ?
In4 Se4 Rb2 88.6(3) 2_765 . ?
In3 Se4 Rb2 91.5(2) 5 . ?
Rb2 Se4 Rb2 176.2(6) 10_655 . ?
Se4A Se4A In3 83.2(8) 12_765 5 ?
Se4A Se4A In4 83.3(8) 12_765 2_765 ?
In3 Se4A In4 98.5(7) 5 2_765 ?
Se4A Se4A Rb2 177.2(3) 12_765 10_655 ?
In3 Se4A Rb2 98.9(9) 5 10_655 ?
In4 Se4A Rb2 94.5(8) 2_765 10_655 ?
Se5A Se5 In2 78.3(6) . 8_655 ?
Se5A Se5 In4 80.7(6) . 2_765 ?
In2 Se5 In4 99.47(11) 8_655 2_765 ?
Se5A Se5 Rb1 70.8(6) . 6_655 ?
In2 Se5 Rb1 141.81(12) 8_655 6_655 ?
In4 Se5 Rb1 97.15(10) 2_765 6_655 ?
Se5A Se5 Rb2 170.6(6) . . ?
In2 Se5 Rb2 97.89(10) 8_655 . ?
In4 Se5 Rb2 91.55(9) 2_765 . ?
Rb1 Se5 Rb2 115.79(9) 6_655 . ?
Se5 Se5A In2 87.4(6) . 8_655 ?
Se5 Se5A In4 85.1(6) . 2_765 ?
In2 Se5A In4 101.51(12) 8_655 2_765 ?
Se5 Se5A Ba1A 172.2(10) . 2_765 ?
In2 Se5A Ba1A 84.9(7) 8_655 2_765 ?
In4 Se5A Ba1A 97.1(5) 2_765 2_765 ?
Se5 Se5A Rb1 99.7(6) . 6_655 ?
In2 Se5A Rb1 156.27(12) 8_655 6_655 ?
In4 Se5A Rb1 101.63(10) 2_765 6_655 ?
Ba1A Se5A Rb1 87.1(7) 2_765 6_655 ?
Se5 Se5A Ba1 171.6(6) . . ?
In2 Se5A Ba1 85.79(15) 8_655 . ?
In4 Se5A Ba1 101.06(9) 2_765 . ?
Ba1A Se5A Ba1 4.3(6) 2_765 . ?
Rb1 Se5A Ba1 84.69(14) 6_655 . ?
Se5 Se5A Ba1A 166.4(10) . . ?
In2 Se5A Ba1A 86.4(6) 8_655 . ?
In4 Se5A Ba1A 108.0(8) 2_765 . ?
Ba1A Se5A Ba1A 11.4(13) 2_765 . ?
Rb1 Se5A Ba1A 81.5(7) 6_655 . ?
Ba1 Se5A Ba1A 7.2(8) . . ?
In1 Se6 In1 100.65(3) 2_655 . ?
In1 Se6 Rb1 141.49(3) 2_655 6_655 ?
In1 Se6 Rb1 98.51(3) . 6_655 ?
In1 Se6 Rb2 85.99(3) 2_655 . ?
In1 Se6 Rb2 85.86(3) . . ?
Rb1 Se6 Rb2 128.60(4) 6_655 . ?
In3 Se7 In2 104.07(3) . 12_665 ?
In3 Se7 In2 104.07(3) . 2_665 ?
In2 Se7 In2 101.47(4) 12_665 2_665 ?
In3 Se7 Rb1 145.12(5) . 4_675 ?
In2 Se7 Rb1 97.74(3) 12_665 4_675 ?
In2 Se7 Rb1 97.74(3) 2_665 4_675 ?
Ba1 Cl1 Ba1A 9.0(10) . 3_675 ?
Ba1 Cl1 Ba1A 9.0(10) . 2_765 ?
Ba1A Cl1 Ba1A 15.6(17) 3_675 2_765 ?
Ba1 Cl1 Ba1A 9.0(10) . . ?
Ba1A Cl1 Ba1A 15.6(17) 3_675 . ?
Ba1A Cl1 Ba1A 15.6(17) 2_765 . ?
Ba1 Cl1 Rb1 109.33(7) . 6_655 ?
Ba1A Cl1 Rb1 118.3(10) 3_675 6_655 ?
Ba1A Cl1 Rb1 104.7(5) 2_765 6_655 ?
Ba1A Cl1 Rb1 104.7(5) . 6_655 ?
Ba1 Cl1 Rb1 109.33(7) . 4_775 ?
Ba1A Cl1 Rb1 104.7(5) 3_675 4_775 ?
Ba1A Cl1 Rb1 104.7(5) 2_765 4_775 ?
Ba1A Cl1 Rb1 118.3(10) . 4_775 ?
Rb1 Cl1 Rb1 109.61(7) 6_655 4_775 ?
Ba1 Cl1 Rb1 109.33(7) . 5_565 ?
Ba1A Cl1 Rb1 104.7(5) 3_675 5_565 ?
Ba1A Cl1 Rb1 118.3(10) 2_765 5_565 ?
Ba1A Cl1 Rb1 104.7(5) . 5_565 ?
Rb1 Cl1 Rb1 109.61(7) 6_655 5_565 ?
Rb1 Cl1 Rb1 109.61(7) 4_775 5_565 ?

_refine_diff_density_max         0.416
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.089

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_K13BaCl5In22Se38
_database_code_depnum_ccdc_archive 'CCDC 2371879'
loop_
_audit_author_name
_audit_author_address
peishaomin
;Fujian Institute of Research of the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-04-02 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            K13BaCl5In22Se38
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'Cl5 In22 K13 Ba Se38'
_chemical_formula_sum            'Ba Cl5 In22 K13 Se38'
_chemical_formula_weight         6349.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   25.552(5)
_cell_length_b                   11.5176(3)
_cell_length_c                   20.3164(19)
_cell_angle_alpha                90
_cell_angle_beta                 125.12(2)
_cell_angle_gamma                90
_cell_volume                     4890.7(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9785
_cell_measurement_theta_min      1.5970
_cell_measurement_theta_max      29.1050

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.312
_exptl_crystal_F_000             5516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    20.313
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.037
_exptl_absorpt_correction_T_max  0.224
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.333
_oxdiff_exptl_absorpt_empirical_full_max 2.900
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            18809
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.597
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7926
_reflns_number_gt                6964
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0864P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.001(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7926
_refine_ls_number_parameters     359
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1290
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.82223(17) 0.9945(3) 0.8977(2) 0.0650(9) Uani 0.75 1 d . . P . .
Ba1 Ba 0.82223(17) 0.9945(3) 0.8977(2) 0.0650(9) Uani 0.25 1 d . . P . .
K2 K 0.63979(14) 0.7788(3) 0.91874(19) 0.0572(9) Uani 0.75 1 d . . P . .
Ba2 Ba 0.63979(14) 0.7788(3) 0.91874(19) 0.0572(9) Uani 0.25 1 d . . P . .
K3 K 0.9059(2) 0.7416(4) 0.3453(3) 0.0456(11) Uani 1 1 d . . . . .
K4 K 1.0000 0.3054(6) 1.0000 0.0462(17) Uani 1 2 d S T P . .
K5 K 0.9788(2) 0.9874(4) 0.8121(3) 0.0446(11) Uani 1 1 d . . . . .
K6 K 1.0000 0.6882(7) 1.0000 0.0491(17) Uani 1 2 d S T P . .
K7 K 0.5724(3) 0.5154(5) 0.4520(4) 0.0619(15) Uani 1 1 d . . . . .
K8 K 0.8228(2) 0.6928(5) 0.7488(3) 0.0603(14) Uani 1 1 d . . . . .
Cl1 Cl 1.0000 0.8736(7) 0.5000 0.0392(16) Uani 1 2 d S T P . .
Cl2 Cl 0.9121(2) 0.8626(5) 0.8736(3) 0.0399(11) Uani 1 1 d . . . . .
Cl3 Cl 0.5664(2) 0.6317(5) 0.9603(3) 0.0425(12) Uani 1 1 d . . . . .
In1 In 0.52319(5) 0.86863(13) 0.66490(7) 0.0207(3) Uani 1 1 d . . . . .
In2 In 0.40963(5) 0.86372(12) 0.73382(7) 0.0208(3) Uani 1 1 d . . . . .
In3 In 0.96319(5) 0.61403(14) 0.19536(6) 0.0209(3) Uani 1 1 d . . . . .
In4 In 0.88792(5) 0.61854(12) 0.58196(6) 0.0194(3) Uani 1 1 d . . . . .
In5 In 0.78509(5) 0.37258(12) 0.81034(7) 0.0204(3) Uani 1 1 d . . . . .
In6 In 0.63845(5) 0.87029(11) 0.58248(6) 0.0211(3) Uani 1 1 d . . . . .
In7 In 0.67386(5) 0.37549(12) 0.88330(7) 0.0201(3) Uani 1 1 d . . . . .
In8 In 0.74906(6) 0.86014(11) 0.51085(7) 0.0211(3) Uani 1 1 d . . . . .
In9 In 0.65630(5) 0.60810(12) 0.73433(7) 0.0194(3) Uani 1 1 d . . . . .
In10 In 0.80541(6) 0.61487(12) 0.95689(7) 0.0205(3) Uani 1 1 d . . . . .
In11 In 0.73114(5) 0.60970(12) 0.34646(6) 0.0205(3) Uani 1 1 d . . . . .
Se1 Se 0.94952(8) 0.50162(16) 0.53775(9) 0.0203(4) Uani 1 1 d . . . . .
Se2 Se 0.56975(7) 0.73150(15) 0.60697(9) 0.0172(4) Uani 1 1 d . . . . .
Se3 Se 0.97709(11) 0.5014(2) 0.85072(12) 0.0411(6) Uani 1 1 d . . . . .
Se4 Se 0.35318(7) 0.73186(16) 0.78116(9) 0.0179(4) Uani 1 1 d . . . . .
Se5 Se 0.82106(8) 0.49510(16) 0.61564(10) 0.0195(4) Uani 1 1 d . . . . .
Se6 Se 0.60742(8) 0.99665(19) 0.77774(11) 0.0284(4) Uani 1 1 d . . . . .
Se7 Se 0.87379(9) 0.49316(19) 0.92824(13) 0.0376(5) Uani 1 1 d . . . . .
Se8 Se 0.96394(9) 0.75775(19) 0.69129(10) 0.0349(5) Uani 1 1 d . . . . .
Se9 Se 0.46647(10) 0.7250(2) 0.69855(12) 0.0350(5) Uani 1 1 d . . . . .
Se10 Se 0.60944(7) 0.25616(16) 0.92712(9) 0.0171(4) Uani 1 1 d . . . . .
Se11 Se 0.70650(9) 0.48298(18) 0.68057(10) 0.0279(4) Uani 1 1 d . . . . .
Se12 Se 0.81180(8) 0.75560(16) 0.46139(10) 0.0183(4) Uani 1 1 d . . . . .
Se13 Se 0.79801(9) 0.51678(18) 0.30488(10) 0.0270(4) Uani 1 1 d . . . . .
Se14 Se 0.58583(9) 0.48956(19) 0.76104(12) 0.0337(5) Uani 1 1 d . . . . .
Se15 Se 0.23296(9) 0.73135(18) 0.85278(11) 0.0299(5) Uani 1 1 d . . . . .
Se16 Se 0.69318(9) 0.72326(17) 0.54848(12) 0.0303(5) Uani 1 1 d . . . . .
Se17 Se 0.83499(9) 0.9886(2) 0.62318(12) 0.0330(5) Uani 1 1 d . . . . .
Se18 Se 0.75091(10) 1.00033(18) 0.99309(12) 0.0316(4) Uani 1 1 d . . . . .
Se19 Se 0.73079(8) 0.75491(18) 0.84297(10) 0.0285(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
K1 Cl2 3.020(6) . ?
K1 Cl3 3.078(6) 4_657 ?
K1 Se15 3.329(4) 3 ?
K1 Se18 3.338(4) . ?
K1 Se19 3.364(4) . ?
K1 Se13 3.450(4) 4_656 ?
K1 K8 4.613(6) . ?
K1 K2 4.627(5) 4_657 ?
K1 Ba2 4.627(5) 4_657 ?
K2 Cl3 2.989(6) . ?
K2 Se18 3.452(4) . ?
K2 Se19 3.460(3) . ?
K2 Se6 3.530(4) . ?
K2 Se15 3.880(4) 2_657 ?
K2 K1 4.627(5) 4_647 ?
K2 Ba1 4.627(5) 4_647 ?
K2 K4 4.729(3) 3_455 ?
K2 K5 4.757(6) 3_445 ?
K3 Cl1 3.045(6) . ?
K3 Se13 3.518(5) . ?
K3 Se15 3.518(5) 2_656 ?
K3 Se6 3.653(5) 4_646 ?
K3 Se14 3.660(5) 4_656 ?
K3 Se8 3.807(5) 2_756 ?
K3 Se11 3.810(5) 4_656 ?
K3 In7 4.149(5) 4_656 ?
K3 K7 4.705(7) 3 ?
K3 K7 4.958(7) 4_656 ?
K4 Cl3 3.017(7) 4_647 ?
K4 Cl3 3.017(7) 3_545 ?
K4 Se7 3.434(5) . ?
K4 Se7 3.434(5) 2_757 ?
K4 Se3 3.548(5) 2_757 ?
K4 Se3 3.548(5) . ?
K4 Se4 3.920(3) 3_545 ?
K4 Se4 3.920(3) 4_647 ?
K4 K6 4.408(11) . ?
K4 K2 4.729(3) 3_545 ?
K4 K2 4.729(3) 4_647 ?
K4 Ba2 4.729(3) 4_647 ?
K5 Cl2 2.997(6) . ?
K5 Cl3 3.015(7) 3 ?
K5 Se14 3.437(5) 3 ?
K5 Se17 3.465(5) . ?
K5 Se9 3.475(5) 3 ?
K5 Se8 3.477(5) . ?
K5 Se10 3.837(5) 3 ?
K5 K7 4.746(7) 4_656 ?
K5 Ba2 4.757(6) 3 ?
K5 K2 4.757(6) 3 ?
K5 K8 4.812(7) . ?
K5 K6 4.936(8) . ?
K6 Cl2 3.006(7) . ?
K6 Cl2 3.006(7) 2_757 ?
K6 Se3 3.483(5) 2_757 ?
K6 Se3 3.483(5) . ?
K6 Se7 3.487(5) . ?
K6 Se7 3.488(5) 2_757 ?
K6 Se10 3.923(2) 3 ?
K6 Se10 3.923(2) 4_657 ?
K6 K8 4.468(5) . ?
K6 K8 4.468(5) 2_757 ?
K6 K5 4.936(8) 2_757 ?
K7 Cl1 3.019(7) 3_445 ?
K7 Se16 3.484(6) . ?
K7 Se17 3.491(5) 4_646 ?
K7 Se9 3.560(6) 2_656 ?
K7 Se12 3.849(7) 4_646 ?
K7 Se8 3.877(6) 4_646 ?
K7 Se14 3.877(6) 2_656 ?
K7 Se11 3.891(6) . ?
K7 K3 4.705(7) 3_445 ?
K7 K5 4.746(7) 4_646 ?
K7 K3 4.958(7) 4_646 ?
K8 Cl2 2.968(7) . ?
K8 Se11 3.443(5) . ?
K8 Se16 3.486(5) . ?
K8 Se5 3.517(6) . ?
K8 Se7 3.848(6) . ?
K8 Se19 3.857(6) . ?
K8 Se3 3.911(6) . ?
K8 In5 4.180(6) . ?
K8 In9 4.207(5) . ?
Cl1 K7 3.019(7) 3 ?
Cl1 K7 3.019(6) 4_656 ?
Cl1 K3 3.045(6) 2_756 ?
Cl3 K5 3.015(7) 3_445 ?
Cl3 K4 3.017(7) 3_455 ?
Cl3 K1 3.078(6) 4_647 ?
Cl3 Ba1 3.078(6) 4_647 ?
In1 Se6 2.527(2) . ?
In1 Se9 2.539(2) . ?
In1 Se2 2.6278(19) . ?
In1 Se1 2.640(2) 3_455 ?
In2 Se9 2.524(2) . ?
In2 Se3 2.533(2) 3_455 ?
In2 Se4 2.6283(19) . ?
In2 Se5 2.632(2) 3_455 ?
In3 Se6 2.553(2) 4_646 ?
In3 Se3 2.556(2) 2_756 ?
In3 Se8 2.565(2) 2_756 ?
In3 Se10 2.646(2) 4_656 ?
In4 Se8 2.513(2) . ?
In4 Se1 2.5933(19) . ?
In4 Se5 2.599(2) . ?
In4 Se12 2.606(2) . ?
In5 Se15 2.546(2) 3_545 ?
In5 Se11 2.551(2) . ?
In5 Se7 2.561(2) . ?
In5 Se4 2.6820(19) 3_545 ?
In6 Se16 2.532(2) . ?
In6 Se13 2.539(2) 4_656 ?
In6 Se2 2.6248(19) . ?
In6 Se1 2.644(2) 4_656 ?
In7 Se15 2.549(2) 3_545 ?
In7 Se18 2.552(2) 4_647 ?
In7 Se14 2.555(2) . ?
In7 Se10 2.6604(19) . ?
In7 K3 4.149(5) 4_646 ?
In8 Se16 2.523(2) . ?
In8 Se17 2.540(2) . ?
In8 Se12 2.6235(19) . ?
In8 Se5 2.633(2) 4_656 ?
In9 Se19 2.553(2) . ?
In9 Se14 2.555(2) . ?
In9 Se11 2.555(2) . ?
In9 Se2 2.650(2) . ?
In10 Se19 2.553(2) . ?
In10 Se7 2.555(2) . ?
In10 Se18 2.555(2) 4_647 ?
In10 Se10 2.653(2) 4_657 ?
In11 Se17 2.526(2) 4_646 ?
In11 Se13 2.537(2) . ?
In11 Se4 2.630(2) 2_656 ?
In11 Se12 2.643(2) . ?
Se1 In1 2.640(2) 3_545 ?
Se1 In6 2.644(2) 4_646 ?
Se3 In2 2.533(2) 3_545 ?
Se3 In3 2.556(2) 2_756 ?
Se4 In11 2.630(2) 2_656 ?
Se4 In5 2.6821(19) 3_455 ?
Se4 K4 3.920(3) 3_455 ?
Se5 In2 2.632(2) 3_545 ?
Se5 In8 2.633(2) 4_646 ?
Se6 In3 2.553(2) 4_656 ?
Se6 K3 3.653(5) 4_656 ?
Se8 In3 2.565(2) 2_756 ?
Se8 K3 3.807(5) 2_756 ?
Se8 K7 3.877(6) 4_656 ?
Se9 K5 3.475(5) 3_445 ?
Se9 K7 3.560(6) 2_656 ?
Se10 In3 2.646(2) 4_646 ?
Se10 In10 2.653(2) 4_647 ?
Se10 K5 3.837(5) 3_445 ?
Se10 K6 3.923(2) 3_445 ?
Se11 K3 3.810(5) 4_646 ?
Se12 K7 3.849(7) 4_656 ?
Se13 In6 2.539(2) 4_646 ?
Se13 Ba1 3.450(4) 4_646 ?
Se13 K1 3.450(4) 4_646 ?
Se14 K5 3.437(5) 3_445 ?
Se14 K3 3.660(5) 4_646 ?
Se14 K7 3.877(6) 2_656 ?
Se15 In5 2.546(2) 3_455 ?
Se15 In7 2.549(2) 3_455 ?
Se15 Ba1 3.329(4) 3_445 ?
Se15 K1 3.329(4) 3_445 ?
Se15 K3 3.517(5) 2_656 ?
Se15 K2 3.880(4) 2_657 ?
Se17 In11 2.526(2) 4_656 ?
Se17 K7 3.491(5) 4_656 ?
Se18 In7 2.552(2) 4_657 ?
Se18 In10 2.555(2) 4_657 ?

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
Cl2 K1 Cl3 91.73(16) . 4_657 ?
Cl2 K1 Se15 146.37(16) . 3 ?
Cl3 K1 Se15 87.41(14) 4_657 3 ?
Cl2 K1 Se18 145.56(16) . . ?
Cl3 K1 Se18 88.03(13) 4_657 . ?
Se15 K1 Se18 68.04(8) 3 . ?
Cl2 K1 Se19 88.98(14) . . ?
Cl3 K1 Se19 145.41(15) 4_657 . ?
Se15 K1 Se19 110.21(11) 3 . ?
Se18 K1 Se19 72.63(9) . . ?
Cl2 K1 Se13 94.72(12) . 4_656 ?
Cl3 K1 Se13 142.05(16) 4_657 4_656 ?
Se15 K1 Se13 67.18(8) 3 4_656 ?
Se18 K1 Se13 106.39(11) . 4_656 ?
Se19 K1 Se13 72.18(8) . 4_656 ?
Cl2 K1 K8 39.19(12) . . ?
Cl3 K1 K8 130.62(15) 4_657 . ?
Se15 K1 K8 134.23(12) 3 . ?
Se18 K1 K8 127.21(13) . . ?
Se19 K1 K8 55.17(9) . . ?
Se13 K1 K8 67.05(9) 4_656 . ?
Cl2 K1 K2 131.32(14) . 4_657 ?
Cl3 K1 K2 39.59(10) 4_657 4_657 ?
Se15 K1 K2 55.53(7) 3 4_657 ?
Se18 K1 K2 56.59(8) . 4_657 ?
Se19 K1 K2 129.12(10) . 4_657 ?
Se13 K1 K2 122.60(10) 4_656 4_657 ?
K8 K1 K2 169.56(12) . 4_657 ?
Cl2 K1 Ba2 131.32(14) . 4_657 ?
Cl3 K1 Ba2 39.59(10) 4_657 4_657 ?
Se15 K1 Ba2 55.53(7) 3 4_657 ?
Se18 K1 Ba2 56.59(8) . 4_657 ?
Se19 K1 Ba2 129.12(10) . 4_657 ?
Se13 K1 Ba2 122.60(10) 4_656 4_657 ?
K8 K1 Ba2 169.56(12) . 4_657 ?
K2 K1 Ba2 0.00(10) 4_657 4_657 ?
Cl3 K2 Se18 141.95(14) . . ?
Cl3 K2 Se19 140.60(16) . . ?
Se18 K2 Se19 70.09(7) . . ?
Cl3 K2 Se6 137.77(14) . . ?
Se18 K2 Se6 65.14(7) . . ?
Se19 K2 Se6 66.37(7) . . ?
Cl3 K2 Se15 79.17(11) . 2_657 ?
Se18 K2 Se15 70.63(7) . 2_657 ?
Se19 K2 Se15 101.89(9) . 2_657 ?
Se6 K2 Se15 135.65(10) . 2_657 ?
Cl3 K2 K1 41.02(11) . 4_647 ?
Se18 K2 K1 115.60(10) . 4_647 ?
Se19 K2 K1 114.78(10) . 4_647 ?
Se6 K2 K1 178.74(10) . 4_647 ?
Se15 K2 K1 45.02(6) 2_657 4_647 ?
Cl3 K2 Ba1 41.02(11) . 4_647 ?
Se18 K2 Ba1 115.60(10) . 4_647 ?
Se19 K2 Ba1 114.78(10) . 4_647 ?
Se6 K2 Ba1 178.74(10) . 4_647 ?
Se15 K2 Ba1 45.02(6) 2_657 4_647 ?
K1 K2 Ba1 0.00(13) 4_647 4_647 ?
Cl3 K2 K4 38.26(14) . 3_455 ?
Se18 K2 K4 113.30(12) . 3_455 ?
Se19 K2 K4 175.15(10) . 3_455 ?
Se6 K2 K4 111.46(11) . 3_455 ?
Se15 K2 K4 82.70(6) 2_657 3_455 ?
K1 K2 K4 67.35(9) 4_647 3_455 ?
Ba1 K2 K4 67.35(9) 4_647 3_455 ?
Cl3 K2 K5 37.78(11) . 3_445 ?
Se18 K2 K5 177.22(12) . 3_445 ?
Se19 K2 K5 111.56(11) . 3_445 ?
Se6 K2 K5 113.22(10) . 3_445 ?
Se15 K2 K5 110.82(9) 2_657 3_445 ?
K1 K2 K5 65.99(9) 4_647 3_445 ?
Ba1 K2 K5 65.99(9) 4_647 3_445 ?
K4 K2 K5 64.91(10) 3_455 3_445 ?
Cl1 K3 Se13 130.99(17) . . ?
Cl1 K3 Se15 151.1(2) . 2_656 ?
Se13 K3 Se15 64.46(9) . 2_656 ?
Cl1 K3 Se6 143.05(18) . 4_646 ?
Se13 K3 Se6 61.30(9) . 4_646 ?
Se15 K3 Se6 63.61(9) 2_656 4_646 ?
Cl1 K3 Se14 86.57(16) . 4_656 ?
Se13 K3 Se14 137.74(13) . 4_656 ?
Se15 K3 Se14 73.34(10) 2_656 4_656 ?
Se6 K3 Se14 102.29(12) 4_646 4_656 ?
Cl1 K3 Se8 85.26(10) . 2_756 ?
Se13 K3 Se8 130.23(14) . 2_756 ?
Se15 K3 Se8 101.40(12) 2_656 2_756 ?
Se6 K3 Se8 69.64(9) 4_646 2_756 ?
Se14 K3 Se8 59.53(8) 4_656 2_756 ?
Cl1 K3 Se11 82.13(15) . 4_656 ?
Se13 K3 Se11 94.45(11) . 4_656 ?
Se15 K3 Se11 71.47(9) 2_656 4_656 ?
Se6 K3 Se11 134.66(12) 4_646 4_656 ?
Se14 K3 Se11 69.14(10) 4_656 4_656 ?
Se8 K3 Se11 127.67(14) 2_756 4_656 ?
Cl1 K3 In7 123.87(18) . 4_656 ?
Se13 K3 In7 101.41(10) . 4_656 ?
Se15 K3 In7 37.72(6) 2_656 4_656 ?
Se6 K3 In7 74.25(9) 4_646 4_656 ?
Se14 K3 In7 37.54(6) 4_656 4_656 ?
Se8 K3 In7 71.63(9) 2_756 4_656 ?
Se11 K3 In7 74.23(9) 4_656 4_656 ?
Cl1 K3 K7 38.93(11) . 3 ?
Se13 K3 K7 168.68(14) . 3 ?
Se15 K3 K7 126.81(14) 2_656 3 ?
Se6 K3 K7 122.44(13) 4_646 3 ?
Se14 K3 K7 53.48(10) 4_656 3 ?
Se8 K3 K7 52.93(10) 2_756 3 ?
Se11 K3 K7 89.11(12) 4_656 3 ?
In7 K3 K7 89.90(11) 4_656 3 ?
Cl1 K3 K7 34.99(10) . 4_656 ?
Se13 K3 K7 111.12(13) . 4_656 ?
Se15 K3 K7 121.92(14) 2_656 4_656 ?
Se6 K3 K7 168.95(15) 4_646 4_656 ?
Se14 K3 K7 88.69(12) 4_656 4_656 ?
Se8 K3 K7 115.99(12) 2_756 4_656 ?
Se11 K3 K7 50.64(9) 4_656 4_656 ?
In7 K3 K7 116.20(13) 4_656 4_656 ?
K7 K3 K7 63.36(14) 3 4_656 ?
Cl3 K4 Cl3 96.9(3) 4_647 3_545 ?
Cl3 K4 Se7 89.78(10) 4_647 . ?
Cl3 K4 Se7 147.05(9) 3_545 . ?
Cl3 K4 Se7 147.05(9) 4_647 2_757 ?
Cl3 K4 Se7 89.78(10) 3_545 2_757 ?
Se7 K4 Se7 102.0(2) . 2_757 ?
Cl3 K4 Se3 92.03(10) 4_647 2_757 ?
Cl3 K4 Se3 143.94(10) 3_545 2_757 ?
Se7 K4 Se3 67.38(12) . 2_757 ?
Se7 K4 Se3 65.41(12) 2_757 2_757 ?
Cl3 K4 Se3 143.94(10) 4_647 . ?
Cl3 K4 Se3 92.03(10) 3_545 . ?
Se7 K4 Se3 65.41(12) . . ?
Se7 K4 Se3 67.38(12) 2_757 . ?
Se3 K4 Se3 101.0(2) 2_757 . ?
Cl3 K4 Se4 80.87(13) 4_647 3_545 ?
Cl3 K4 Se4 82.64(13) 3_545 3_545 ?
Se7 K4 Se4 66.57(5) . 3_545 ?
Se7 K4 Se4 132.06(12) 2_757 3_545 ?
Se3 K4 Se4 133.36(12) 2_757 3_545 ?
Se3 K4 Se4 65.69(5) . 3_545 ?
Cl3 K4 Se4 82.64(13) 4_647 4_647 ?
Cl3 K4 Se4 80.87(12) 3_545 4_647 ?
Se7 K4 Se4 132.06(12) . 4_647 ?
Se7 K4 Se4 66.57(5) 2_757 4_647 ?
Se3 K4 Se4 65.69(5) 2_757 4_647 ?
Se3 K4 Se4 133.36(12) . 4_647 ?
Se4 K4 Se4 155.0(2) 3_545 4_647 ?
Cl3 K4 K6 131.56(14) 4_647 . ?
Cl3 K4 K6 131.56(14) 3_545 . ?
Se7 K4 K6 50.98(10) . . ?
Se7 K4 K6 50.98(10) 2_757 . ?
Se3 K4 K6 50.51(10) 2_757 . ?
Se3 K4 K6 50.51(10) . . ?
Se4 K4 K6 102.48(11) 3_545 . ?
Se4 K4 K6 102.48(11) 4_647 . ?
Cl3 K4 K2 134.7(2) 4_647 3_545 ?
Cl3 K4 K2 37.84(11) 3_545 3_545 ?
Se7 K4 K2 127.31(13) . 3_545 ?
Se7 K4 K2 58.36(6) 2_757 3_545 ?
Se3 K4 K2 123.59(12) 2_757 3_545 ?
Se3 K4 K2 61.91(6) . 3_545 ?
Se4 K4 K2 90.70(5) 3_545 3_545 ?
Se4 K4 K2 87.69(5) 4_647 3_545 ?
K6 K4 K2 93.72(10) . 3_545 ?
Cl3 K4 K2 37.84(11) 4_647 4_647 ?
Cl3 K4 K2 134.7(2) 3_545 4_647 ?
Se7 K4 K2 58.36(6) . 4_647 ?
Se7 K4 K2 127.31(13) 2_757 4_647 ?
Se3 K4 K2 61.91(6) 2_757 4_647 ?
Se3 K4 K2 123.59(12) . 4_647 ?
Se4 K4 K2 87.69(5) 3_545 4_647 ?
Se4 K4 K2 90.70(5) 4_647 4_647 ?
K6 K4 K2 93.72(10) . 4_647 ?
K2 K4 K2 172.6(2) 3_545 4_647 ?
Cl3 K4 Ba2 37.84(11) 4_647 4_647 ?
Cl3 K4 Ba2 134.7(2) 3_545 4_647 ?
Se7 K4 Ba2 58.36(6) . 4_647 ?
Se7 K4 Ba2 127.31(13) 2_757 4_647 ?
Se3 K4 Ba2 61.91(6) 2_757 4_647 ?
Se3 K4 Ba2 123.59(12) . 4_647 ?
Se4 K4 Ba2 87.69(5) 3_545 4_647 ?
Se4 K4 Ba2 90.70(5) 4_647 4_647 ?
K6 K4 Ba2 93.72(10) . 4_647 ?
K2 K4 Ba2 172.6(2) 3_545 4_647 ?
K2 K4 Ba2 0.00(9) 4_647 4_647 ?
Cl2 K5 Cl3 96.93(18) . 3 ?
Cl2 K5 Se14 150.6(2) . 3 ?
Cl3 K5 Se14 92.03(14) 3 3 ?
Cl2 K5 Se17 88.22(14) . . ?
Cl3 K5 Se17 144.0(2) 3 . ?
Se14 K5 Se17 100.77(13) 3 . ?
Cl2 K5 Se9 142.97(19) . 3 ?
Cl3 K5 Se9 87.75(16) 3 3 ?
Se14 K5 Se9 65.05(9) 3 3 ?
Se17 K5 Se9 68.17(11) . 3 ?
Cl2 K5 Se8 94.15(16) . . ?
Cl3 K5 Se8 147.31(18) 3 . ?
Se14 K5 Se8 64.89(9) 3 . ?
Se17 K5 Se8 66.79(10) . . ?
Se9 K5 Se8 101.50(13) 3 . ?
Cl2 K5 Se10 85.25(15) . 3 ?
Cl3 K5 Se10 83.59(15) 3 3 ?
Se14 K5 Se10 67.95(9) 3 3 ?
Se17 K5 Se10 132.40(15) . 3 ?
Se9 K5 Se10 131.76(13) 3 3 ?
Se8 K5 Se10 66.77(10) . 3 ?
Cl2 K5 K7 130.63(17) . 4_656 ?
Cl3 K5 K7 130.96(17) 3 4_656 ?
Se14 K5 K7 53.73(10) 3 4_656 ?
Se17 K5 K7 47.21(9) . 4_656 ?
Se9 K5 K7 48.35(10) 3 4_656 ?
Se8 K5 K7 53.61(10) . 4_656 ?
Se10 K5 K7 108.26(13) 3 4_656 ?
Cl2 K5 Ba2 134.30(16) . 3 ?
Cl3 K5 Ba2 37.40(11) 3 3 ?
Se14 K5 Ba2 60.18(8) 3 3 ?
Se17 K5 Ba2 126.14(14) . 3 ?
Se9 K5 Ba2 58.06(9) 3 3 ?
Se8 K5 Ba2 124.96(12) . 3 ?
Se10 K5 Ba2 89.48(10) 3 3 ?
K7 K5 Ba2 94.06(11) 4_656 3 ?
Cl2 K5 K2 134.30(16) . 3 ?
Cl3 K5 K2 37.40(11) 3 3 ?
Se14 K5 K2 60.18(8) 3 3 ?
Se17 K5 K2 126.14(14) . 3 ?
Se9 K5 K2 58.06(9) 3 3 ?
Se8 K5 K2 124.96(12) . 3 ?
Se10 K5 K2 89.48(10) 3 3 ?
K7 K5 K2 94.06(11) 4_656 3 ?
Ba2 K5 K2 0.0 3 3 ?
Cl2 K5 K8 36.01(12) . . ?
Cl3 K5 K8 132.85(16) 3 . ?
Se14 K5 K8 127.24(14) 3 . ?
Se17 K5 K8 61.28(10) . . ?
Se9 K5 K8 129.29(14) 3 . ?
Se8 K5 K8 62.47(10) . . ?
Se10 K5 K8 88.28(12) 3 . ?
K7 K5 K8 95.67(13) 4_656 . ?
Ba2 K5 K8 170.23(13) 3 . ?
K2 K5 K8 170.23(13) 3 . ?
Cl2 K5 K6 34.75(11) . . ?
Cl3 K5 K6 85.63(15) 3 . ?
Se14 K5 K6 119.08(13) 3 . ?
Se17 K5 K6 115.73(12) . . ?
Se9 K5 K6 172.30(15) 3 . ?
Se8 K5 K6 86.20(13) . . ?
Se10 K5 K6 51.27(7) 3 . ?
K7 K5 K6 139.30(14) 4_656 . ?
Ba2 K5 K6 117.31(11) 3 . ?
K2 K5 K6 117.31(11) 3 . ?
K8 K5 K6 54.54(9) . . ?
Cl2 K6 Cl2 96.1(3) . 2_757 ?
Cl2 K6 Se3 145.64(9) . 2_757 ?
Cl2 K6 Se3 90.02(10) 2_757 2_757 ?
Cl2 K6 Se3 90.02(10) . . ?
Cl2 K6 Se3 145.64(9) 2_757 . ?
Se3 K6 Se3 103.7(2) 2_757 . ?
Cl2 K6 Se7 90.96(10) . . ?
Cl2 K6 Se7 147.58(8) 2_757 . ?
Se3 K6 Se7 67.53(13) 2_757 . ?
Se3 K6 Se7 65.56(12) . . ?
Cl2 K6 Se7 147.59(8) . 2_757 ?
Cl2 K6 Se7 90.96(10) 2_757 2_757 ?
Se3 K6 Se7 65.55(12) 2_757 2_757 ?
Se3 K6 Se7 67.53(13) . 2_757 ?
Se7 K6 Se7 99.8(2) . 2_757 ?
Cl2 K6 Se10 83.60(13) . 3 ?
Cl2 K6 Se10 81.07(12) 2_757 3 ?
Se3 K6 Se10 130.75(12) 2_757 3 ?
Se3 K6 Se10 66.04(5) . 3 ?
Se7 K6 Se10 131.25(12) . 3 ?
Se7 K6 Se10 66.28(5) 2_757 3 ?
Cl2 K6 Se10 81.06(12) . 4_657 ?
Cl2 K6 Se10 83.60(13) 2_757 4_657 ?
Se3 K6 Se10 66.04(5) 2_757 4_657 ?
Se3 K6 Se10 130.75(12) . 4_657 ?
Se7 K6 Se10 66.28(5) . 4_657 ?
Se7 K6 Se10 131.25(12) 2_757 4_657 ?
Se10 K6 Se10 157.0(2) 3 4_657 ?
Cl2 K6 K4 131.93(14) . . ?
Cl2 K6 K4 131.93(14) 2_757 . ?
Se3 K6 K4 51.84(11) 2_757 . ?
Se3 K6 K4 51.84(11) . . ?
Se7 K6 K4 49.90(10) . . ?
Se7 K6 K4 49.90(10) 2_757 . ?
Se10 K6 K4 101.51(12) 3 . ?
Se10 K6 K4 101.51(12) 4_657 . ?
Cl2 K6 K8 41.26(12) . . ?
Cl2 K6 K8 137.4(2) 2_757 . ?
Se3 K6 K8 123.65(15) 2_757 . ?
Se3 K6 K8 57.34(8) . . ?
Se7 K6 K8 56.24(9) . . ?
Se7 K6 K8 124.81(15) 2_757 . ?
Se10 K6 K8 92.33(8) 3 . ?
Se10 K6 K8 87.40(8) 4_657 . ?
K4 K6 K8 90.67(12) . . ?
Cl2 K6 K8 137.4(2) . 2_757 ?
Cl2 K6 K8 41.27(12) 2_757 2_757 ?
Se3 K6 K8 57.34(8) 2_757 2_757 ?
Se3 K6 K8 123.65(15) . 2_757 ?
Se7 K6 K8 124.81(15) . 2_757 ?
Se7 K6 K8 56.24(9) 2_757 2_757 ?
Se10 K6 K8 87.40(8) 3 2_757 ?
Se10 K6 K8 92.33(8) 4_657 2_757 ?
K4 K6 K8 90.67(12) . 2_757 ?
K8 K6 K8 178.7(2) . 2_757 ?
Cl2 K6 K5 83.68(18) . 2_757 ?
Cl2 K6 K5 34.62(11) 2_757 2_757 ?
Se3 K6 K5 82.48(8) 2_757 2_757 ?
Se3 K6 K5 173.52(17) . 2_757 ?
Se7 K6 K5 115.89(7) . 2_757 ?
Se7 K6 K5 117.56(7) 2_757 2_757 ?
Se10 K6 K5 111.58(15) 3 2_757 ?
Se10 K6 K5 49.73(8) 4_657 2_757 ?
K4 K6 K5 134.27(9) . 2_757 ?
K8 K6 K5 117.61(14) . 2_757 ?
K8 K6 K5 61.32(10) 2_757 2_757 ?
Cl1 K7 Se16 134.3(2) 3_445 . ?
Cl1 K7 Se17 142.1(2) 3_445 4_646 ?
Se16 K7 Se17 72.71(11) . 4_646 ?
Cl1 K7 Se9 136.4(2) 3_445 2_656 ?
Se16 K7 Se9 74.72(12) . 2_656 ?
Se17 K7 Se9 66.94(11) 4_646 2_656 ?
Cl1 K7 Se12 83.37(17) 3_445 4_646 ?
Se16 K7 Se12 94.46(14) . 4_646 ?
Se17 K7 Se12 66.11(11) 4_646 4_646 ?
Se9 K7 Se12 132.93(16) 2_656 4_646 ?
Cl1 K7 Se8 84.37(17) 3_445 4_646 ?
Se16 K7 Se8 134.46(16) . 4_646 ?
Se17 K7 Se8 62.21(10) 4_646 4_646 ?
Se9 K7 Se8 92.64(13) 2_656 4_646 ?
Se12 K7 Se8 62.44(11) 4_646 4_646 ?
Cl1 K7 Se14 83.10(13) 3_445 2_656 ?
Se16 K7 Se14 134.27(18) . 2_656 ?
Se17 K7 Se14 92.23(13) 4_646 2_656 ?
Se9 K7 Se14 59.78(11) 2_656 2_656 ?
Se12 K7 Se14 118.97(16) 4_646 2_656 ?
Se8 K7 Se14 57.15(9) 4_646 2_656 ?
Cl1 K7 Se11 81.09(13) 3_445 . ?
Se16 K7 Se11 60.50(10) . . ?
Se17 K7 Se11 99.23(14) 4_646 . ?
Se9 K7 Se11 135.18(17) 2_656 . ?
Se12 K7 Se11 57.46(9) 4_646 . ?
Se8 K7 Se11 119.26(16) 4_646 . ?
Se14 K7 Se11 164.11(16) 2_656 . ?
Cl1 K7 K3 39.33(10) 3_445 3_445 ?
Se16 K7 K3 173.42(17) . 3_445 ?
Se17 K7 K3 113.59(16) 4_646 3_445 ?
Se9 K7 K3 109.11(15) 2_656 3_445 ?
Se12 K7 K3 86.74(13) 4_646 3_445 ?
Se8 K7 K3 51.58(9) 4_646 3_445 ?
Se14 K7 K3 49.34(9) 2_656 3_445 ?
Se11 K7 K3 115.31(14) . 3_445 ?
Cl1 K7 K5 120.44(18) 3_445 4_646 ?
Se16 K7 K5 105.17(13) . 4_646 ?
Se17 K7 K5 46.75(9) 4_646 4_646 ?
Se9 K7 K5 46.82(9) 2_656 4_646 ?
Se12 K7 K5 95.94(13) 4_646 4_646 ?
Se8 K7 K5 46.21(9) 4_646 4_646 ?
Se14 K7 K5 45.62(9) 2_656 4_646 ?
Se11 K7 K5 145.43(16) . 4_646 ?
K3 K7 K5 81.11(12) 3_445 4_646 ?
Cl1 K7 K3 35.34(10) 3_445 4_646 ?
Se16 K7 K3 109.28(15) . 4_646 ?
Se17 K7 K3 121.81(16) 4_646 4_646 ?
Se9 K7 K3 170.93(16) 2_656 4_646 ?
Se12 K7 K3 55.71(9) 4_646 4_646 ?
Se8 K7 K3 90.05(13) 4_646 4_646 ?
Se14 K7 K3 115.14(14) 2_656 4_646 ?
Se11 K7 K3 49.22(9) . 4_646 ?
K3 K7 K3 66.15(12) 3_445 4_646 ?
K5 K7 K3 136.22(15) 4_646 4_646 ?
Cl2 K8 Se11 150.3(2) . . ?
Cl2 K8 Se16 132.7(2) . . ?
Se11 K8 Se16 65.18(9) . . ?
Cl2 K8 Se5 138.35(19) . . ?
Se11 K8 Se5 67.04(10) . . ?
Se16 K8 Se5 65.41(9) . . ?
Cl2 K8 Se7 84.81(16) . . ?
Se11 K8 Se7 72.88(12) . . ?
Se16 K8 Se7 137.98(16) . . ?
Se5 K8 Se7 100.93(15) . . ?
Cl2 K8 Se19 80.95(14) . . ?
Se11 K8 Se19 72.46(11) . . ?
Se16 K8 Se19 96.87(13) . . ?
Se5 K8 Se19 139.49(15) . . ?
Se7 K8 Se19 67.16(10) . . ?
Cl2 K8 Se3 82.74(15) . . ?
Se11 K8 Se3 101.03(15) . . ?
Se16 K8 Se3 131.78(15) . . ?
Se5 K8 Se3 66.74(11) . . ?
Se7 K8 Se3 58.19(9) . . ?
Se19 K8 Se3 123.96(15) . . ?
Cl2 K8 In5 121.49(18) . . ?
Se11 K8 In5 37.56(7) . . ?
Se16 K8 In5 102.15(12) . . ?
Se5 K8 In5 75.87(11) . . ?
Se7 K8 In5 36.91(6) . . ?
Se19 K8 In5 72.80(10) . . ?
Se3 K8 In5 71.34(11) . . ?
Cl2 K8 In9 117.54(17) . . ?
Se11 K8 In9 37.36(6) . . ?
Se16 K8 In9 72.44(9) . . ?
Se5 K8 In9 103.38(12) . . ?
Se7 K8 In9 72.87(10) . . ?
Se19 K8 In9 36.60(6) . . ?
Se3 K8 In9 125.26(15) . . ?
In5 K8 In9 54.45(7) . . ?
Cl2 K8 K6 41.92(15) . . ?
Se11 K8 K6 121.64(17) . . ?
Se16 K8 K6 173.11(18) . . ?
Se5 K8 K6 115.29(15) . . ?
Se7 K8 K6 48.90(10) . . ?
Se19 K8 K6 86.68(10) . . ?
Se3 K8 K6 48.56(10) . . ?
In5 K8 K6 84.52(13) . . ?
In9 K8 K6 113.38(12) . . ?
Cl2 K8 K1 40.02(12) . . ?
Se11 K8 K1 117.72(14) . . ?
Se16 K8 K1 109.30(15) . . ?
Se5 K8 K1 171.44(17) . . ?
Se7 K8 K1 87.47(11) . . ?
Se19 K8 K1 45.73(8) . . ?
Se3 K8 K1 117.38(12) . . ?
In5 K8 K1 112.34(12) . . ?
In9 K8 K1 80.55(10) . . ?
K6 K8 K1 69.10(11) . . ?
K7 Cl1 K7 114.5(3) 3 4_656 ?
K7 Cl1 K3 101.74(14) 3 . ?
K7 Cl1 K3 109.68(15) 4_656 . ?
K7 Cl1 K3 109.67(15) 3 2_756 ?
K7 Cl1 K3 101.74(14) 4_656 2_756 ?
K3 Cl1 K3 120.1(3) . 2_756 ?
K8 Cl2 K5 107.57(19) . . ?
K8 Cl2 K6 96.8(2) . . ?
K5 Cl2 K6 110.63(17) . . ?
K8 Cl2 K1 100.79(18) . . ?
K5 Cl2 K1 119.6(2) . . ?
K6 Cl2 K1 117.49(15) . . ?
K2 Cl3 K5 104.82(17) . 3_445 ?
K2 Cl3 K4 103.9(2) . 3_455 ?
K5 Cl3 K4 115.13(18) 3_445 3_455 ?
K2 Cl3 K1 99.39(16) . 4_647 ?
K5 Cl3 K1 114.1(2) 3_445 4_647 ?
K4 Cl3 K1 116.72(16) 3_455 4_647 ?
K2 Cl3 Ba1 99.39(16) . 4_647 ?
K5 Cl3 Ba1 114.1(2) 3_445 4_647 ?
K4 Cl3 Ba1 116.72(16) 3_455 4_647 ?
K1 Cl3 Ba1 0.00(18) 4_647 4_647 ?
Se6 In1 Se9 117.14(8) . . ?
Se6 In1 Se2 112.85(7) . . ?
Se9 In1 Se2 101.81(7) . . ?
Se6 In1 Se1 107.75(8) . 3_455 ?
Se9 In1 Se1 116.45(7) . 3_455 ?
Se2 In1 Se1 99.33(6) . 3_455 ?
Se9 In2 Se3 118.04(8) . 3_455 ?
Se9 In2 Se4 105.34(7) . . ?
Se3 In2 Se4 103.84(7) 3_455 . ?
Se9 In2 Se5 115.99(7) . 3_455 ?
Se3 In2 Se5 105.06(8) 3_455 3_455 ?
Se4 In2 Se5 107.53(7) . 3_455 ?
Se6 In3 Se3 117.00(9) 4_646 2_756 ?
Se6 In3 Se8 112.77(8) 4_646 2_756 ?
Se3 In3 Se8 112.24(8) 2_756 2_756 ?
Se6 In3 Se10 109.23(6) 4_646 4_656 ?
Se3 In3 Se10 102.30(7) 2_756 4_656 ?
Se8 In3 Se10 101.49(8) 2_756 4_656 ?
Se8 In4 Se1 108.84(7) . . ?
Se8 In4 Se5 114.04(7) . . ?
Se1 In4 Se5 115.41(8) . . ?
Se8 In4 Se12 102.93(8) . . ?
Se1 In4 Se12 105.22(6) . . ?
Se5 In4 Se12 109.31(6) . . ?
Se15 In5 Se11 114.47(8) 3_545 . ?
Se15 In5 Se7 112.56(8) 3_545 . ?
Se11 In5 Se7 116.32(9) . . ?
Se15 In5 Se4 102.77(7) 3_545 3_545 ?
Se11 In5 Se4 107.32(6) . 3_545 ?
Se7 In5 Se4 101.35(7) . 3_545 ?
Se15 In5 K8 156.95(9) 3_545 . ?
Se11 In5 K8 55.33(8) . . ?
Se7 In5 K8 64.47(9) . . ?
Se4 In5 K8 100.17(9) 3_545 . ?
Se16 In6 Se13 121.54(8) . 4_656 ?
Se16 In6 Se2 100.31(7) . . ?
Se13 In6 Se2 112.61(6) 4_656 . ?
Se16 In6 Se1 116.11(7) . 4_656 ?
Se13 In6 Se1 102.45(7) 4_656 4_656 ?
Se2 In6 Se1 102.57(6) . 4_656 ?
Se15 In7 Se18 112.95(8) 3_545 4_647 ?
Se15 In7 Se14 114.32(8) 3_545 . ?
Se18 In7 Se14 114.23(9) 4_647 . ?
Se15 In7 Se10 108.19(7) 3_545 . ?
Se18 In7 Se10 102.86(6) 4_647 . ?
Se14 In7 Se10 102.87(6) . . ?
Se15 In7 K3 57.58(8) 3_545 4_646 ?
Se18 In7 K3 156.60(9) 4_647 4_646 ?
Se14 In7 K3 60.79(9) . 4_646 ?
Se10 In7 K3 100.51(8) . 4_646 ?
Se16 In8 Se17 116.05(8) . . ?
Se16 In8 Se12 113.98(7) . . ?
Se17 In8 Se12 102.04(7) . . ?
Se16 In8 Se5 118.60(8) . 4_656 ?
Se17 In8 Se5 106.50(8) . 4_656 ?
Se12 In8 Se5 96.88(6) . 4_656 ?
Se19 In9 Se14 115.87(8) . . ?
Se19 In9 Se11 115.80(8) . . ?
Se14 In9 Se11 112.21(8) . . ?
Se19 In9 Se2 106.09(8) . . ?
Se14 In9 Se2 101.52(7) . . ?
Se11 In9 Se2 103.14(6) . . ?
Se19 In9 K8 64.22(9) . . ?
Se14 In9 K8 156.52(10) . . ?
Se11 In9 K8 54.86(9) . . ?
Se2 In9 K8 100.74(9) . . ?
Se19 In10 Se7 113.09(8) . . ?
Se19 In10 Se18 112.90(8) . 4_647 ?
Se7 In10 Se18 115.01(8) . 4_647 ?
Se19 In10 Se10 102.77(8) . 4_657 ?
Se7 In10 Se10 102.71(7) . 4_657 ?
Se18 In10 Se10 108.98(7) 4_647 4_657 ?
Se17 In11 Se13 121.44(9) 4_646 . ?
Se17 In11 Se4 104.62(7) 4_646 2_656 ?
Se13 In11 Se4 102.95(6) . 2_656 ?
Se17 In11 Se12 115.24(7) 4_646 . ?
Se13 In11 Se12 103.30(7) . . ?
Se4 In11 Se12 108.12(8) 2_656 . ?
In4 Se1 In1 101.28(6) . 3_545 ?
In4 Se1 In6 104.72(7) . 4_646 ?
In1 Se1 In6 108.71(8) 3_545 4_646 ?
In6 Se2 In1 104.08(7) . . ?
In6 Se2 In9 103.78(6) . . ?
In1 Se2 In9 102.92(6) . . ?
In2 Se3 In3 101.65(7) 3_545 2_756 ?
In2 Se3 K6 152.39(9) 3_545 . ?
In3 Se3 K6 99.70(11) 2_756 . ?
In2 Se3 K4 95.28(11) 3_545 . ?
In3 Se3 K4 142.77(9) 2_756 . ?
K6 Se3 K4 77.65(14) . . ?
In2 Se3 K8 85.49(10) 3_545 . ?
In3 Se3 K8 98.77(11) 2_756 . ?
K6 Se3 K8 74.10(11) . . ?
K4 Se3 K8 115.55(10) . . ?
In2 Se4 In11 105.03(7) . 2_656 ?
In2 Se4 In5 107.10(7) . 3_455 ?
In11 Se4 In5 105.87(6) 2_656 3_455 ?
In2 Se4 K4 85.50(8) . 3_455 ?
In11 Se4 K4 160.13(13) 2_656 3_455 ?
In5 Se4 K4 86.44(8) 3_455 3_455 ?
In4 Se5 In2 101.79(7) . 3_545 ?
In4 Se5 In8 104.32(7) . 4_646 ?
In2 Se5 In8 107.23(8) 3_545 4_646 ?
In4 Se5 K8 97.42(11) . . ?
In2 Se5 K8 92.67(11) 3_545 . ?
In8 Se5 K8 146.45(10) 4_646 . ?
In1 Se6 In3 99.52(7) . 4_656 ?
In1 Se6 K2 90.07(9) . . ?
In3 Se6 K2 93.85(8) 4_656 . ?
In1 Se6 K3 97.72(10) . 4_656 ?
In3 Se6 K3 86.47(9) 4_656 4_656 ?
K2 Se6 K3 172.05(11) . 4_656 ?
In10 Se7 In5 99.05(7) . . ?
In10 Se7 K4 147.90(9) . . ?
In5 Se7 K4 99.52(11) . . ?
In10 Se7 K6 98.08(11) . . ?
In5 Se7 K6 148.04(9) . . ?
K4 Se7 K6 79.12(14) . . ?
In10 Se7 K8 89.13(10) . . ?
In5 Se7 K8 78.62(10) . . ?
K4 Se7 K8 120.12(11) . . ?
K6 Se7 K8 74.87(11) . . ?
In4 Se8 In3 100.06(8) . 2_756 ?
In4 Se8 K5 145.52(10) . . ?
In3 Se8 K5 97.42(10) 2_756 . ?
In4 Se8 K3 96.55(10) . 2_756 ?
In3 Se8 K3 83.06(9) 2_756 2_756 ?
K5 Se8 K3 114.97(12) . 2_756 ?
In4 Se8 K7 95.46(11) . 4_656 ?
In3 Se8 K7 154.79(11) 2_756 4_656 ?
K5 Se8 K7 80.18(13) . 4_656 ?
K3 Se8 K7 75.50(11) 2_756 4_656 ?
In2 Se9 In1 100.07(8) . . ?
In2 Se9 K5 99.06(10) . 3_445 ?
In1 Se9 K5 147.59(11) . 3_445 ?
In2 Se9 K7 138.71(12) . 2_656 ?
In1 Se9 K7 97.52(11) . 2_656 ?
K5 Se9 K7 84.83(14) 3_445 2_656 ?
In3 Se10 In10 103.24(7) 4_646 4_647 ?
In3 Se10 In7 103.84(6) 4_646 . ?
In10 Se10 In7 105.37(6) 4_647 . ?
In3 Se10 K5 87.86(9) 4_646 3_445 ?
In10 Se10 K5 161.54(9) 4_647 3_445 ?
In7 Se10 K5 85.79(9) . 3_445 ?
In3 Se10 K6 87.99(9) 4_646 3_445 ?
In10 Se10 K6 86.60(9) 4_647 3_445 ?
In7 Se10 K6 160.40(14) . 3_445 ?
K5 Se10 K6 79.00(12) 3_445 3_445 ?
In5 Se11 In9 97.45(7) . . ?
In5 Se11 K8 87.11(11) . . ?
In9 Se11 K8 87.78(11) . . ?
In5 Se11 K3 82.05(9) . 4_646 ?
In9 Se11 K3 86.94(9) . 4_646 ?
K8 Se11 K3 167.23(12) . 4_646 ?
In5 Se11 K7 155.57(12) . . ?
In9 Se11 K7 98.17(11) . . ?
K8 Se11 K7 112.14(13) . . ?
K3 Se11 K7 80.15(11) 4_646 . ?
In4 Se12 In8 102.01(6) . . ?
In4 Se12 In11 103.08(7) . . ?
In8 Se12 In11 107.00(6) . . ?
In4 Se12 K7 94.55(10) . 4_656 ?
In8 Se12 K7 86.94(9) . 4_656 ?
In11 Se12 K7 154.39(10) . 4_656 ?
In11 Se13 In6 100.62(7) . 4_646 ?
In11 Se13 Ba1 96.93(9) . 4_646 ?
In6 Se13 Ba1 134.02(10) 4_646 4_646 ?
In11 Se13 K1 96.93(9) . 4_646 ?
In6 Se13 K1 134.02(10) 4_646 4_646 ?
Ba1 Se13 K1 0.00(19) 4_646 4_646 ?
In11 Se13 K3 101.49(10) . . ?
In6 Se13 K3 105.64(10) 4_646 . ?
Ba1 Se13 K3 111.96(10) 4_646 . ?
K1 Se13 K3 111.96(10) 4_646 . ?
In9 Se14 In7 98.47(7) . . ?
In9 Se14 K5 148.04(11) . 3_445 ?
In7 Se14 K5 96.39(10) . 3_445 ?
In9 Se14 K3 90.26(10) . 4_646 ?
In7 Se14 K3 81.67(9) . 4_646 ?
K5 Se14 K3 119.89(12) 3_445 4_646 ?
In9 Se14 K7 97.57(11) . 2_656 ?
In7 Se14 K7 153.41(13) . 2_656 ?
K5 Se14 K7 80.65(12) 3_445 2_656 ?
K3 Se14 K7 77.18(12) 4_646 2_656 ?
In5 Se15 In7 99.48(8) 3_455 3_455 ?
In5 Se15 Ba1 101.96(9) 3_455 3_445 ?
In7 Se15 Ba1 151.06(9) 3_455 3_445 ?
In5 Se15 K1 101.96(9) 3_455 3_445 ?
In7 Se15 K1 151.06(9) 3_455 3_445 ?
Ba1 Se15 K1 0.00(7) 3_445 3_445 ?
In5 Se15 K3 88.34(10) 3_455 2_656 ?
In7 Se15 K3 84.71(9) 3_455 2_656 ?
Ba1 Se15 K3 114.98(12) 3_445 2_656 ?
K1 Se15 K3 114.98(12) 3_445 2_656 ?
In5 Se15 K2 94.21(8) 3_455 2_657 ?
In7 Se15 K2 79.81(7) 3_455 2_657 ?
Ba1 Se15 K2 79.45(9) 3_445 2_657 ?
K1 Se15 K2 79.45(9) 3_445 2_657 ?
K3 Se15 K2 164.52(11) 2_656 2_657 ?
In8 Se16 In6 99.35(7) . . ?
In8 Se16 K7 137.02(12) . . ?
In6 Se16 K7 99.41(12) . . ?
In8 Se16 K8 95.37(11) . . ?
In6 Se16 K8 92.97(11) . . ?
K7 Se16 K8 121.79(15) . . ?
In11 Se17 In8 100.78(7) 4_656 . ?
In11 Se17 K5 99.44(10) 4_656 . ?
In8 Se17 K5 144.13(13) . . ?
In11 Se17 K7 140.82(13) 4_656 4_656 ?
In8 Se17 K7 96.41(11) . 4_656 ?
K5 Se17 K7 86.04(13) . 4_656 ?
In7 Se18 In10 100.21(7) 4_657 4_657 ?
In7 Se18 K1 101.89(9) 4_657 . ?
In10 Se18 K1 149.53(10) 4_657 . ?
In7 Se18 K2 88.77(9) 4_657 . ?
In10 Se18 K2 92.63(9) 4_657 . ?
K1 Se18 K2 108.50(10) . . ?
In10 Se19 In9 99.31(8) . . ?
In10 Se19 K1 101.76(9) . . ?
In9 Se19 K1 149.26(9) . . ?
In10 Se19 K2 89.40(8) . . ?
In9 Se19 K2 94.57(8) . . ?
K1 Se19 K2 107.70(10) . . ?
In10 Se19 K8 88.96(10) . . ?
In9 Se19 K8 79.18(9) . . ?
K1 Se19 K8 79.09(11) . . ?
K2 Se19 K8 173.20(12) . . ?

_refine_diff_density_max         1.836
_refine_diff_density_min         -2.126
_refine_diff_density_rms         0.310

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_K5BaClIn18Se30
_database_code_depnum_ccdc_archive 'CCDC 2371878'
loop_
_audit_author_name
_audit_author_address
peishaomin
;Fujian Institute of Research of the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-04-02 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            K5BaClIn18Se30
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'Cl K5 Ba In18 Se30'
_chemical_formula_sum            'Ba Cl In18 K5 Se30'
_chemical_formula_weight         4803.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           185
_space_group_name_H-M_alt        'P 63 c m'
_space_group_name_Hall           'P 6c -2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'y, x, z'
'-x+y, y, z+1/2'
'-x, -x+y, z'
'-y, -x, z+1/2'
'x-y, -y, z'
'x, x-y, z+1/2'

_cell_length_a                   14.0037(3)
_cell_length_b                   14.0037(3)
_cell_length_c                   19.6844(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3343.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5089
_cell_measurement_theta_min      2.0380
_cell_measurement_theta_max      28.6190

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.772
_exptl_crystal_F_000             4140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.115
_exptl_absorpt_coefficient_mu    23.345
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44616
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            11516
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.679
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1856
_reflns_number_gt                1731
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+3.9413P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000094(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.041(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1856
_refine_ls_number_parameters     117
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0177
_refine_ls_wR_factor_ref         0.0351
_refine_ls_wR_factor_gt          0.0345
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 1.0000 1.0000 0.99733(17) 0.0374(17) Uani 0.8 6 d S T P . .
Ba1A Ba 1.035(2) 1.035(2) 0.9921(13) 0.055(6) Uani 0.0667 2 d S T P . .
K1 K 0.7902(2) 1.0000 0.30261(19) 0.0670(9) Uani 1 2 d S T P . .
K2 K 0.6667 0.3333 0.9460(2) 0.0866(17) Uani 1 3 d S T P . .
In1 In 0.82891(4) 0.49122(4) 0.75976(3) 0.02174(14) Uani 1 1 d . . . . .
In2 In 0.84203(4) 0.67455(4) 0.58571(3) 0.02234(14) Uani 1 1 d . . . . .
In3 In 0.49680(5) 1.0000 0.58363(4) 0.0220(2) Uani 1 2 d S T P . .
In4 In 0.66774(6) 1.0000 0.92912(4) 0.02227(19) Uani 1 2 d S T P . .
Se1 Se 0.68051(7) 1.0000 0.79401(5) 0.0175(2) Uani 1 2 d S T P . .
Se2 Se 0.81934(6) 0.48630(6) 0.62600(4) 0.02136(18) Uani 1 1 d . . . . .
Se3 Se 0.84861(8) 1.0000 0.63754(5) 0.0280(3) Uani 1 2 d S T P . .
Se4 Se 0.9730(3) 0.48023(18) 0.95741(7) 0.0445(12) Uani 0.5 1 d . . P . .
Se5 Se 0.8468(3) 0.7071(2) 0.95965(15) 0.0379(7) Uani 0.5 1 d . . P . .
Se5A Se 0.8119(3) 0.6454(3) 0.95748(16) 0.0539(10) Uani 0.5 1 d . . P . .
Se6 Se 0.67101(6) 0.51082(7) 0.80640(5) 0.0308(2) Uani 1 1 d . . . . .
Se7 Se 0.33007(7) 1.0000 0.64279(5) 0.0188(2) Uani 1 2 d S T P . .
Cl1 Cl 1.0000 1.0000 0.8446(2) 0.0335(12) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ba1 Ba1A 0.50(3) . ?
Ba1 Ba1A 0.50(3) 5_675 ?
Ba1 Ba1A 0.50(3) 3_765 ?
Ba1 Cl1 3.007(5) . ?
Ba1 Se3 3.480(3) 6_565 ?
Ba1 Se3 3.480(3) 4_775 ?
Ba1 Se3 3.480(3) 2_655 ?
Ba1 Se5 3.630(3) . ?
Ba1 Se5 3.630(3) 7 ?
Ba1 Se5 3.630(3) 11_675 ?
Ba1 Se5 3.630(3) 3_765 ?
Ba1 Se5 3.630(3) 9_765 ?
Ba1A Ba1A 0.85(6) 5_675 ?
Ba1A Ba1A 0.85(6) 3_765 ?
Ba1A Cl1 2.94(3) . ?
Ba1A Se5 3.21(3) 11_675 ?
Ba1A Se5 3.21(3) 3_765 ?
Ba1A Se3 3.45(2) 6_565 ?
Ba1A Se3 3.45(2) 4_775 ?
Ba1A Se5 3.631(6) 9_765 ?
Ba1A Se5 3.630(6) 5_675 ?
Ba1A In2 3.99(3) 4_775 ?
Ba1A In2 3.99(3) 10_775 ?
K1 Cl1 3.052(3) 2_654 ?
K1 Se6 3.401(3) 12_564 ?
K1 Se6 3.401(3) 6_564 ?
K1 Se5 3.530(4) 12_564 ?
K1 Se5 3.530(4) 6_564 ?
K1 Se7 3.569(3) 4_674 ?
K1 Se5A 3.757(5) 12_564 ?
K1 Se5A 3.757(5) 6_564 ?
K1 Ba1A 4.62(2) 2_654 ?
K1 Ba1A 4.62(2) 4_774 ?
K1 Ba1 4.829(4) 2_654 ?
K2 Se6 3.685(4) . ?
K2 Se6 3.685(4) 5_665 ?
K2 Se6 3.685(4) 3_655 ?
K2 Se4 3.723(4) 5_665 ?
K2 Se4 3.723(4) . ?
K2 Se4 3.723(4) 3_655 ?
K2 Se5A 3.794(4) 5_665 ?
K2 Se5A 3.794(4) 3_655 ?
K2 Se5A 3.794(4) . ?
In1 Se6 2.5248(9) 5_665 ?
In1 Se6 2.5327(9) . ?
In1 Se1 2.6212(8) 3_765 ?
In1 Se2 2.6355(9) . ?
In2 Se5 2.513(3) 8_654 ?
In2 Se3 2.5463(9) 3_765 ?
In2 Se5A 2.550(3) 8_654 ?
In2 Se2 2.6157(9) . ?
In2 Se7 2.6304(8) 5_565 ?
In2 Ba1A 3.99(3) 4_774 ?
In3 Se4 2.5095(16) 10_674 ?
In3 Se4 2.5095(16) 2_554 ?
In3 Se2 2.5973(9) 5_675 ?
In3 Se2 2.5973(8) 7 ?
In3 Se7 2.6092(12) . ?
In4 Se4 2.5210(19) 7 ?
In4 Se4 2.5211(19) 5_675 ?
In4 Se5 2.540(3) 5_675 ?
In4 Se5 2.540(3) 7 ?
In4 Se5A 2.554(3) 5_675 ?
In4 Se5A 2.554(3) 7 ?
In4 Se1 2.6657(12) . ?
Se1 In1 2.6212(8) 7 ?
Se1 In1 2.6212(8) 5_675 ?
Se2 In3 2.5973(8) 3_765 ?
Se3 In2 2.5463(9) 7 ?
Se3 In2 2.5464(9) 5_675 ?
Se3 Ba1A 3.45(2) 4_774 ?
Se3 Ba1A 3.45(2) 2_654 ?
Se3 Ba1 3.480(3) 2_654 ?
Se4 Se4 0.655(7) 9_765 ?
Se4 In3 2.5096(16) 6 ?
Se4 In4 2.5210(19) 3_765 ?
Se5 Se5A 0.753(4) . ?
Se5 In2 2.513(3) 8_655 ?
Se5 In4 2.540(3) 3_765 ?
Se5 Ba1A 3.21(3) 5_675 ?
Se5 K1 3.530(4) 2_655 ?
Se5 Ba1A 3.630(7) 3_765 ?
Se5A In2 2.550(3) 8_655 ?
Se5A In4 2.554(3) 3_765 ?
Se5A K1 3.757(5) 2_655 ?
Se6 In1 2.5248(9) 3_655 ?
Se6 K1 3.401(3) 2_655 ?
Se7 In2 2.6304(8) 9_665 ?
Se7 In2 2.6304(8) 3_665 ?
Se7 K1 3.569(3) 4_675 ?
Cl1 Ba1A 2.94(3) 5_675 ?
Cl1 Ba1A 2.94(3) 3_765 ?
Cl1 K1 3.052(3) 2_655 ?
Cl1 K1 3.052(3) 6_565 ?
Cl1 K1 3.052(3) 4_775 ?

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
Ba1A Ba1 Ba1A 116(2) . 5_675 ?
Ba1A Ba1 Ba1A 116(2) . 3_765 ?
Ba1A Ba1 Ba1A 116(2) 5_675 3_765 ?
Ba1A Ba1 Cl1 78(3) . . ?
Ba1A Ba1 Cl1 78(3) 5_675 . ?
Ba1A Ba1 Cl1 78(3) 3_765 . ?
Ba1A Ba1 Se3 82(3) . 6_565 ?
Ba1A Ba1 Se3 139(3) 5_675 6_565 ?
Ba1A Ba1 Se3 82(3) 3_765 6_565 ?
Cl1 Ba1 Se3 142.47(4) . 6_565 ?
Ba1A Ba1 Se3 82(3) . 4_775 ?
Ba1A Ba1 Se3 82(3) 5_675 4_775 ?
Ba1A Ba1 Se3 139(3) 3_765 4_775 ?
Cl1 Ba1 Se3 142.47(4) . 4_775 ?
Se3 Ba1 Se3 63.68(6) 6_565 4_775 ?
Ba1A Ba1 Se3 139(3) . 2_655 ?
Ba1A Ba1 Se3 82(3) 5_675 2_655 ?
Ba1A Ba1 Se3 82(3) 3_765 2_655 ?
Cl1 Ba1 Se3 142.47(4) . 2_655 ?
Se3 Ba1 Se3 63.68(6) 6_565 2_655 ?
Se3 Ba1 Se3 63.68(6) 4_775 2_655 ?
Ba1A Ba1 Se5 143(2) . . ?
Ba1A Ba1 Se5 30.8(2) 5_675 . ?
Ba1A Ba1 Se5 86.1(7) 3_765 . ?
Cl1 Ba1 Se5 78.21(7) . . ?
Se3 Ba1 Se5 132.10(8) 6_565 . ?
Se3 Ba1 Se5 100.25(6) 4_775 . ?
Se3 Ba1 Se5 68.77(5) 2_655 . ?
Ba1A Ba1 Se5 143(2) . 7 ?
Ba1A Ba1 Se5 86.1(7) 5_675 7 ?
Ba1A Ba1 Se5 30.8(2) 3_765 7 ?
Cl1 Ba1 Se5 78.21(7) . 7 ?
Se3 Ba1 Se5 100.25(6) 6_565 7 ?
Se3 Ba1 Se5 132.10(8) 4_775 7 ?
Se3 Ba1 Se5 68.77(5) 2_655 7 ?
Se5 Ba1 Se5 55.65(10) . 7 ?
Ba1A Ba1 Se5 30.8(2) . 11_675 ?
Ba1A Ba1 Se5 143(2) 5_675 11_675 ?
Ba1A Ba1 Se5 86.1(7) 3_765 11_675 ?
Cl1 Ba1 Se5 78.21(7) . 11_675 ?
Se3 Ba1 Se5 68.77(5) 6_565 11_675 ?
Se3 Ba1 Se5 100.25(6) 4_775 11_675 ?
Se3 Ba1 Se5 132.10(8) 2_655 11_675 ?
Se5 Ba1 Se5 156.22(14) . 11_675 ?
Se5 Ba1 Se5 115.94(5) 7 11_675 ?
Ba1A Ba1 Se5 30.8(2) . 3_765 ?
Ba1A Ba1 Se5 86.1(7) 5_675 3_765 ?
Ba1A Ba1 Se5 143(2) 3_765 3_765 ?
Cl1 Ba1 Se5 78.21(7) . 3_765 ?
Se3 Ba1 Se5 100.25(6) 6_565 3_765 ?
Se3 Ba1 Se5 68.77(5) 4_775 3_765 ?
Se3 Ba1 Se5 132.10(8) 2_655 3_765 ?
Se5 Ba1 Se5 115.94(5) . 3_765 ?
Se5 Ba1 Se5 156.22(14) 7 3_765 ?
Se5 Ba1 Se5 61.56(10) 11_675 3_765 ?
Ba1A Ba1 Se5 86.1(7) . 9_765 ?
Ba1A Ba1 Se5 30.8(2) 5_675 9_765 ?
Ba1A Ba1 Se5 143(2) 3_765 9_765 ?
Cl1 Ba1 Se5 78.21(7) . 9_765 ?
Se3 Ba1 Se5 132.10(8) 6_565 9_765 ?
Se3 Ba1 Se5 68.77(5) 4_775 9_765 ?
Se3 Ba1 Se5 100.25(6) 2_655 9_765 ?
Se5 Ba1 Se5 61.56(10) . 9_765 ?
Se5 Ba1 Se5 115.94(5) 7 9_765 ?
Se5 Ba1 Se5 115.94(5) 11_675 9_765 ?
Se5 Ba1 Se5 55.65(10) 3_765 9_765 ?
Ba1 Ba1A Ba1A 32.1(11) . 5_675 ?
Ba1 Ba1A Ba1A 32.1(11) . 3_765 ?
Ba1A Ba1A Ba1A 60.00(4) 5_675 3_765 ?
Ba1 Ba1A Cl1 92(3) . . ?
Ba1A Ba1A Cl1 81.7(5) 5_675 . ?
Ba1A Ba1A Cl1 81.7(5) 3_765 . ?
Ba1 Ba1A Se5 144.6(4) . 11_675 ?
Ba1A Ba1A Se5 167.0(5) 5_675 11_675 ?
Ba1A Ba1A Se5 113.3(4) 3_765 11_675 ?
Cl1 Ba1A Se5 86.3(6) . 11_675 ?
Ba1 Ba1A Se5 144.6(4) . 3_765 ?
Ba1A Ba1A Se5 113.3(4) 5_675 3_765 ?
Ba1A Ba1A Se5 167.0(5) 3_765 3_765 ?
Cl1 Ba1A Se5 86.3(6) . 3_765 ?
Se5 Ba1A Se5 70.7(7) 11_675 3_765 ?
Ba1 Ba1A Se3 89(3) . 6_565 ?
Ba1A Ba1A Se3 114.2(5) 5_675 6_565 ?
Ba1A Ba1A Se3 82.9(5) 3_765 6_565 ?
Cl1 Ba1A Se3 147.8(2) . 6_565 ?
Se5 Ba1A Se3 74.1(5) 11_675 6_565 ?
Se5 Ba1A Se3 110.0(9) 3_765 6_565 ?
Ba1 Ba1A Se3 89(3) . 4_775 ?
Ba1A Ba1A Se3 82.9(5) 5_675 4_775 ?
Ba1A Ba1A Se3 114.1(5) 3_765 4_775 ?
Cl1 Ba1A Se3 147.8(2) . 4_775 ?
Se5 Ba1A Se3 110.0(9) 11_675 4_775 ?
Se5 Ba1A Se3 74.1(5) 3_765 4_775 ?
Se3 Ba1A Se3 64.3(5) 6_565 4_775 ?
Ba1 Ba1A Se5 85.9(8) . 9_765 ?
Ba1A Ba1A Se5 54.3(5) 5_675 9_765 ?
Ba1A Ba1A Se5 113.2(5) 3_765 9_765 ?
Cl1 Ba1A Se5 79.0(4) . 9_765 ?
Se5 Ba1A Se5 128.1(8) 11_675 9_765 ?
Se5 Ba1A Se5 59.0(2) 3_765 9_765 ?
Se3 Ba1A Se5 133.2(6) 6_565 9_765 ?
Se3 Ba1A Se5 69.09(18) 4_775 9_765 ?
Ba1 Ba1A Se5 86.0(8) . 5_675 ?
Ba1A Ba1A Se5 113.3(5) 5_675 5_675 ?
Ba1A Ba1A Se5 54.3(5) 3_765 5_675 ?
Cl1 Ba1A Se5 79.0(4) . 5_675 ?
Se5 Ba1A Se5 59.0(2) 11_675 5_675 ?
Se5 Ba1A Se5 128.1(8) 3_765 5_675 ?
Se3 Ba1A Se5 69.10(18) 6_565 5_675 ?
Se3 Ba1A Se5 133.2(6) 4_775 5_675 ?
Se5 Ba1A Se5 156.1(9) 9_765 5_675 ?
Ba1 Ba1A In2 128(3) . 4_775 ?
Ba1A Ba1A In2 152.0(4) 5_675 4_775 ?
Ba1A Ba1A In2 112.0(3) 3_765 4_775 ?
Cl1 Ba1A In2 125.2(7) . 4_775 ?
Se5 Ba1A In2 39.0(3) 11_675 4_775 ?
Se5 Ba1A In2 79.2(7) 3_765 4_775 ?
Se3 Ba1A In2 39.2(3) 6_565 4_775 ?
Se3 Ba1A In2 76.6(6) 4_775 4_775 ?
Se5 Ba1A In2 131.2(7) 9_765 4_775 ?
Se5 Ba1A In2 70.3(3) 5_675 4_775 ?
Ba1 Ba1A In2 128(3) . 10_775 ?
Ba1A Ba1A In2 111.9(3) 5_675 10_775 ?
Ba1A Ba1A In2 152.0(4) 3_765 10_775 ?
Cl1 Ba1A In2 125.2(7) . 10_775 ?
Se5 Ba1A In2 79.2(7) 11_675 10_775 ?
Se5 Ba1A In2 39.0(3) 3_765 10_775 ?
Se3 Ba1A In2 76.6(6) 6_565 10_775 ?
Se3 Ba1A In2 39.2(3) 4_775 10_775 ?
Se5 Ba1A In2 70.3(3) 9_765 10_775 ?
Se5 Ba1A In2 131.2(7) 5_675 10_775 ?
In2 Ba1A In2 61.2(5) 4_775 10_775 ?
Cl1 K1 Se6 141.62(6) 2_654 12_564 ?
Cl1 K1 Se6 141.63(6) 2_654 6_564 ?
Se6 K1 Se6 69.66(7) 12_564 6_564 ?
Cl1 K1 Se5 79.25(11) 2_654 12_564 ?
Se6 K1 Se5 70.34(7) 12_564 12_564 ?
Se6 K1 Se5 102.23(11) 6_564 12_564 ?
Cl1 K1 Se5 79.25(11) 2_654 6_564 ?
Se6 K1 Se5 102.23(11) 12_564 6_564 ?
Se6 K1 Se5 70.34(7) 6_564 6_564 ?
Se5 K1 Se5 57.37(11) 12_564 6_564 ?
Cl1 K1 Se7 133.88(14) 2_654 4_674 ?
Se6 K1 Se7 68.41(6) 12_564 4_674 ?
Se6 K1 Se7 68.41(6) 6_564 4_674 ?
Se5 K1 Se7 138.35(9) 12_564 4_674 ?
Se5 K1 Se7 138.35(9) 6_564 4_674 ?
Cl1 K1 Se5A 90.08(11) 2_654 12_564 ?
Se6 K1 Se5A 59.12(7) 12_564 12_564 ?
Se6 K1 Se5A 95.78(10) 6_564 12_564 ?
Se5 K1 Se5A 11.31(6) 12_564 12_564 ?
Se5 K1 Se5A 62.31(8) 6_564 12_564 ?
Se7 K1 Se5A 127.37(9) 4_674 12_564 ?
Cl1 K1 Se5A 90.08(11) 2_654 6_564 ?
Se6 K1 Se5A 95.78(10) 12_564 6_564 ?
Se6 K1 Se5A 59.12(7) 6_564 6_564 ?
Se5 K1 Se5A 62.31(8) 12_564 6_564 ?
Se5 K1 Se5A 11.31(6) 6_564 6_564 ?
Se7 K1 Se5A 127.37(9) 4_674 6_564 ?
Se5A K1 Se5A 65.02(12) 12_564 6_564 ?
Cl1 K1 Ba1A 38.8(3) 2_654 2_654 ?
Se6 K1 Ba1A 114.1(4) 12_564 2_654 ?
Se6 K1 Ba1A 120.9(2) 6_564 2_654 ?
Se5 K1 Ba1A 43.9(4) 12_564 2_654 ?
Se5 K1 Ba1A 50.8(2) 6_564 2_654 ?
Se7 K1 Ba1A 170.71(19) 4_674 2_654 ?
Se5A K1 Ba1A 55.2(4) 12_564 2_654 ?
Se5A K1 Ba1A 61.8(2) 6_564 2_654 ?
Cl1 K1 Ba1A 38.8(3) 2_654 4_774 ?
Se6 K1 Ba1A 120.87(19) 12_564 4_774 ?
Se6 K1 Ba1A 114.1(4) 6_564 4_774 ?
Se5 K1 Ba1A 50.8(2) 12_564 4_774 ?
Se5 K1 Ba1A 43.9(4) 6_564 4_774 ?
Se7 K1 Ba1A 170.71(19) 4_674 4_774 ?
Se5A K1 Ba1A 61.8(2) 12_564 4_774 ?
Se5A K1 Ba1A 55.2(4) 6_564 4_774 ?
Ba1A K1 Ba1A 10.6(7) 2_654 4_774 ?
Cl1 K1 Ba1 36.82(9) 2_654 2_654 ?
Se6 K1 Ba1 118.80(8) 12_564 2_654 ?
Se6 K1 Ba1 118.80(8) 6_564 2_654 ?
Se5 K1 Ba1 48.46(6) 12_564 2_654 ?
Se5 K1 Ba1 48.46(6) 6_564 2_654 ?
Se7 K1 Ba1 170.70(11) 4_674 2_654 ?
Se5A K1 Ba1 59.71(7) 12_564 2_654 ?
Se5A K1 Ba1 59.71(7) 6_564 2_654 ?
Ba1A K1 Ba1 5.5(4) 2_654 2_654 ?
Ba1A K1 Ba1 5.5(4) 4_774 2_654 ?
Se6 K2 Se6 70.50(8) . 5_665 ?
Se6 K2 Se6 70.50(8) . 3_655 ?
Se6 K2 Se6 70.50(8) 5_665 3_655 ?
Se6 K2 Se4 128.35(10) . 5_665 ?
Se6 K2 Se4 92.67(5) 5_665 5_665 ?
Se6 K2 Se4 57.88(4) 3_655 5_665 ?
Se6 K2 Se4 92.67(5) . . ?
Se6 K2 Se4 57.88(4) 5_665 . ?
Se6 K2 Se4 128.35(10) 3_655 . ?
Se4 K2 Se4 119.638(15) 5_665 . ?
Se6 K2 Se4 57.88(4) . 3_655 ?
Se6 K2 Se4 128.35(10) 5_665 3_655 ?
Se6 K2 Se4 92.67(5) 3_655 3_655 ?
Se4 K2 Se4 119.636(15) 5_665 3_655 ?
Se4 K2 Se4 119.637(15) . 3_655 ?
Se6 K2 Se5A 126.81(11) . 5_665 ?
Se6 K2 Se5A 56.57(5) 5_665 5_665 ?
Se6 K2 Se5A 94.90(7) 3_655 5_665 ?
Se4 K2 Se5A 63.52(5) 5_665 5_665 ?
Se4 K2 Se5A 56.24(5) . 5_665 ?
Se4 K2 Se5A 172.20(13) 3_655 5_665 ?
Se6 K2 Se5A 94.90(7) . 3_655 ?
Se6 K2 Se5A 126.81(11) 5_665 3_655 ?
Se6 K2 Se5A 56.57(5) 3_655 3_655 ?
Se4 K2 Se5A 56.24(5) 5_665 3_655 ?
Se4 K2 Se5A 172.20(13) . 3_655 ?
Se4 K2 Se5A 63.52(5) 3_655 3_655 ?
Se5A K2 Se5A 119.646(17) 5_665 3_655 ?
Se6 K2 Se5A 56.57(5) . . ?
Se6 K2 Se5A 94.90(7) 5_665 . ?
Se6 K2 Se5A 126.81(11) 3_655 . ?
Se4 K2 Se5A 172.20(13) 5_665 . ?
Se4 K2 Se5A 63.52(5) . . ?
Se4 K2 Se5A 56.24(5) 3_655 . ?
Se5A K2 Se5A 119.646(17) 5_665 . ?
Se5A K2 Se5A 119.646(17) 3_655 . ?
Se6 In1 Se6 114.49(4) 5_665 . ?
Se6 In1 Se1 112.37(3) 5_665 3_765 ?
Se6 In1 Se1 101.73(3) . 3_765 ?
Se6 In1 Se2 111.40(3) 5_665 . ?
Se6 In1 Se2 109.22(3) . . ?
Se1 In1 Se2 106.99(3) 3_765 . ?
Se5 In2 Se3 105.13(7) 8_654 3_765 ?
Se5 In2 Se5A 17.08(8) 8_654 8_654 ?
Se3 In2 Se5A 119.91(9) 3_765 8_654 ?
Se5 In2 Se2 115.62(7) 8_654 . ?
Se3 In2 Se2 116.93(4) 3_765 . ?
Se5A In2 Se2 99.56(9) 8_654 . ?
Se5 In2 Se7 115.79(8) 8_654 5_565 ?
Se3 In2 Se7 101.49(3) 3_765 5_565 ?
Se5A In2 Se7 116.74(8) 8_654 5_565 ?
Se2 In2 Se7 101.40(3) . 5_565 ?
Se5 In2 Ba1A 53.5(4) 8_654 4_774 ?
Se3 In2 Ba1A 58.9(4) 3_765 4_774 ?
Se5A In2 Ba1A 70.6(4) 8_654 4_774 ?
Se2 In2 Ba1A 160.2(2) . 4_774 ?
Se7 In2 Ba1A 98.4(2) 5_565 4_774 ?
Se4 In3 Se4 14.99(16) 10_674 2_554 ?
Se4 In3 Se2 100.67(8) 10_674 5_675 ?
Se4 In3 Se2 113.91(8) 2_554 5_675 ?
Se4 In3 Se2 113.91(8) 10_674 7 ?
Se4 In3 Se2 100.67(8) 2_554 7 ?
Se2 In3 Se2 115.04(4) 5_675 7 ?
Se4 In3 Se7 119.29(5) 10_674 . ?
Se4 In3 Se7 119.29(5) 2_554 . ?
Se2 In3 Se7 103.99(3) 5_675 . ?
Se2 In3 Se7 103.99(3) 7 . ?
Se4 In4 Se4 14.92(16) 7 5_675 ?
Se4 In4 Se5 131.37(10) 7 5_675 ?
Se4 In4 Se5 118.10(10) 5_675 5_675 ?
Se4 In4 Se5 118.09(10) 7 7 ?
Se4 In4 Se5 131.37(10) 5_675 7 ?
Se5 In4 Se5 94.02(13) 5_675 7 ?
Se4 In4 Se5A 116.59(11) 7 5_675 ?
Se4 In4 Se5A 102.45(11) 5_675 5_675 ?
Se5 In4 Se5A 16.99(8) 5_675 5_675 ?
Se5 In4 Se5A 110.51(12) 7 5_675 ?
Se4 In4 Se5A 102.45(11) 7 7 ?
Se4 In4 Se5A 116.59(12) 5_675 7 ?
Se5 In4 Se5A 110.51(12) 5_675 7 ?
Se5 In4 Se5A 16.99(8) 7 7 ?
Se5A In4 Se5A 126.56(16) 5_675 7 ?
Se4 In4 Se1 106.57(5) 7 . ?
Se4 In4 Se1 106.57(5) 5_675 . ?
Se5 In4 Se1 101.14(7) 5_675 . ?
Se5 In4 Se1 101.14(7) 7 . ?
Se5A In4 Se1 101.05(7) 5_675 . ?
Se5A In4 Se1 101.05(7) 7 . ?
In1 Se1 In1 104.67(4) 7 5_675 ?
In1 Se1 In4 102.67(3) 7 . ?
In1 Se1 In4 102.67(3) 5_675 . ?
In3 Se2 In2 102.80(3) 3_765 . ?
In3 Se2 In1 106.50(3) 3_765 . ?
In2 Se2 In1 107.31(3) . . ?
In2 Se3 In2 97.60(4) 7 5_675 ?
In2 Se3 Ba1A 81.9(5) 7 4_774 ?
In2 Se3 Ba1A 92.5(3) 5_675 4_774 ?
In2 Se3 Ba1A 92.5(3) 7 2_654 ?
In2 Se3 Ba1A 81.9(5) 5_675 2_654 ?
Ba1A Se3 Ba1A 14.2(10) 4_774 2_654 ?
In2 Se3 Ba1 90.04(4) 7 2_654 ?
In2 Se3 Ba1 90.05(4) 5_675 2_654 ?
Ba1A Se3 Ba1 8.3(5) 4_774 2_654 ?
Ba1A Se3 Ba1 8.3(5) 2_654 2_654 ?
Se4 Se4 In3 82.50(8) 9_765 6 ?
Se4 Se4 In4 82.55(8) 9_765 3_765 ?
In3 Se4 In4 98.66(6) 6 3_765 ?
Se4 Se4 K2 176.28(7) 9_765 . ?
In3 Se4 K2 100.88(11) 6 . ?
In4 Se4 K2 95.36(8) 3_765 . ?
Se5A Se5 In2 84.3(4) . 8_655 ?
Se5A Se5 In4 82.6(4) . 3_765 ?
In2 Se5 In4 101.16(11) 8_655 3_765 ?
Se5A Se5 Ba1A 171.6(7) . 5_675 ?
In2 Se5 Ba1A 87.5(5) 8_655 5_675 ?
In4 Se5 Ba1A 97.4(3) 3_765 5_675 ?
Se5A Se5 K1 101.8(5) . 2_655 ?
In2 Se5 K1 156.06(12) 8_655 2_655 ?
In4 Se5 K1 102.57(10) 3_765 2_655 ?
Ba1A Se5 K1 86.4(5) 5_675 2_655 ?
Se5A Se5 Ba1 171.0(5) . . ?
In2 Se5 Ba1 87.24(9) 8_655 . ?
In4 Se5 Ba1 101.99(9) 3_765 . ?
Ba1A Se5 Ba1 4.6(3) 5_675 . ?
K1 Se5 Ba1 84.82(9) 2_655 . ?
Se5A Se5 Ba1A 167.3(7) . 3_765 ?
In2 Se5 Ba1A 88.9(4) 8_655 3_765 ?
In4 Se5 Ba1A 109.3(5) 3_765 3_765 ?
Ba1A Se5 Ba1A 12.4(8) 5_675 3_765 ?
K1 Se5 Ba1A 80.3(4) 2_655 3_765 ?
Ba1 Se5 Ba1A 7.9(5) . 3_765 ?
Se5 Se5A In2 78.6(4) . 8_655 ?
Se5 Se5A In4 80.4(4) . 3_765 ?
In2 Se5A In4 99.75(11) 8_655 3_765 ?
Se5 Se5A K1 66.9(4) . 2_655 ?
In2 Se5A K1 138.57(14) 8_655 2_655 ?
In4 Se5A K1 96.49(10) 3_765 2_655 ?
Se5 Se5A K2 173.4(5) . . ?
In2 Se5A K2 101.32(12) 8_655 . ?
In4 Se5A K2 93.11(10) 3_765 . ?
K1 Se5A K2 115.59(11) 2_655 . ?
In1 Se6 In1 100.32(3) 3_655 . ?
In1 Se6 K1 141.73(5) 3_655 2_655 ?
In1 Se6 K1 99.42(5) . 2_655 ?
In1 Se6 K2 85.41(4) 3_655 . ?
In1 Se6 K2 85.30(4) . . ?
K1 Se6 K2 128.71(8) 2_655 . ?
In3 Se7 In2 103.31(3) . 9_665 ?
In3 Se7 In2 103.32(3) . 3_665 ?
In2 Se7 In2 101.10(4) 9_665 3_665 ?
In3 Se7 K1 144.68(7) . 4_675 ?
In2 Se7 K1 98.89(5) 9_665 4_675 ?
In2 Se7 K1 98.89(5) 3_665 4_675 ?
Ba1A Cl1 Ba1A 16.6(11) 5_675 3_765 ?
Ba1A Cl1 Ba1A 16.6(11) 5_675 . ?
Ba1A Cl1 Ba1A 16.6(11) 3_765 . ?
Ba1A Cl1 Ba1 9.6(6) 5_675 . ?
Ba1A Cl1 Ba1 9.6(6) 3_765 . ?
Ba1A Cl1 Ba1 9.6(6) . . ?
Ba1A Cl1 K1 100.8(3) 5_675 2_655 ?
Ba1A Cl1 K1 100.8(3) 3_765 2_655 ?
Ba1A Cl1 K1 115.3(6) . 2_655 ?
Ba1 Cl1 K1 105.71(10) . 2_655 ?
Ba1A Cl1 K1 115.3(6) 5_675 6_565 ?
Ba1A Cl1 K1 100.8(3) 3_765 6_565 ?
Ba1A Cl1 K1 100.8(3) . 6_565 ?
Ba1 Cl1 K1 105.71(10) . 6_565 ?
K1 Cl1 K1 112.96(9) 2_655 6_565 ?
Ba1A Cl1 K1 100.8(3) 5_675 4_775 ?
Ba1A Cl1 K1 115.3(6) 3_765 4_775 ?
Ba1A Cl1 K1 100.8(3) . 4_775 ?
Ba1 Cl1 K1 105.71(10) . 4_775 ?
K1 Cl1 K1 112.96(9) 2_655 4_775 ?
K1 Cl1 K1 112.96(9) 6_565 4_775 ?

_refine_diff_density_max         0.526
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.162

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LiK14Cl5In22Se38
_database_code_depnum_ccdc_archive 'CCDC 2371881'
loop_
_audit_author_name
_audit_author_address
peishaomin
;Fujian Institute of Research of the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-07-18 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            LiK14Cl5In22Se38
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'Cl5 In22 K14 Li Se38'
_chemical_formula_sum            'Cl5 In22 K14 Li Se38'
_chemical_formula_weight         6258.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   25.4344(14)
_cell_length_b                   11.4919(3)
_cell_length_c                   20.2696(19)
_cell_angle_alpha                90
_cell_angle_beta                 125.124(9)
_cell_angle_gamma                90
_cell_volume                     4845.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15956
_cell_measurement_theta_min      1.6130
_cell_measurement_theta_max      28.9760

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.289
_exptl_crystal_F_000             5448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    20.147
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            28581
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.605
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8555
_reflns_number_gt                7567
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0120P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000327(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.023(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8555
_refine_ls_number_parameters     365
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0531
_refine_ls_wR_factor_gt          0.0514
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.0000 0.002(2) 0.0000 0.029(5) Uani 1 2 d S T P . .
K1 K 0.18033(9) 0.0063(2) 0.10327(11) 0.0339(5) Uani 1 1 d . . . . .
K2 K 0.36302(11) 0.2271(3) 0.08087(14) 0.0582(8) Uani 1 1 d . . . . .
K3 K 0.09441(10) 0.2586(2) 0.65470(12) 0.0455(6) Uani 1 1 d . . . . .
K4 K 0.0000 0.6823(3) 0.0000 0.0392(8) Uani 1 2 d S T P . .
K5 K 0.02086(9) 0.0127(2) 0.19546(11) 0.0364(5) Uani 1 1 d . . . . .
K6 K 0.0000 0.3239(3) 0.0000 0.0398(8) Uani 1 2 d S T P . .
K7 K 0.42782(12) 0.4839(3) 0.54665(15) 0.0580(8) Uani 1 1 d . . . . .
K8 K 0.17436(11) 0.2976(3) 0.24654(13) 0.0554(7) Uani 1 1 d . . . . .
Cl1 Cl 0.0000 0.1279(4) 0.5000 0.0407(9) Uani 1 2 d S T P . .
Cl2 Cl 0.07619(9) 0.1227(2) 0.11171(12) 0.0288(5) Uani 1 1 d . . . . .
Cl3 Cl 0.44257(9) 0.3840(2) 0.03547(11) 0.0300(6) Uani 1 1 d . . . . .
In1 In 0.47604(3) 0.13167(7) 0.33466(3) 0.01947(15) Uani 1 1 d . . . . .
In2 In 0.59125(3) 0.13542(7) 0.26761(3) 0.01926(16) Uani 1 1 d . . . . .
In3 In 0.03774(3) 0.38700(8) 0.80440(3) 0.01941(16) Uani 1 1 d . . . . .
In4 In 0.11219(3) 0.38173(6) 0.41847(3) 0.01778(16) Uani 1 1 d . . . . .
In5 In 0.21467(3) 0.62559(7) 0.19092(3) 0.01874(15) Uani 1 1 d . . . . .
In6 In 0.36147(3) 0.13020(6) 0.41787(3) 0.01930(16) Uani 1 1 d . . . . .
In7 In 0.32503(3) 0.62582(7) 0.11658(3) 0.01846(15) Uani 1 1 d . . . . .
In8 In 0.25072(3) 0.13956(7) 0.48931(4) 0.01941(16) Uani 1 1 d . . . . .
In9 In 0.34277(3) 0.39127(7) 0.26522(3) 0.01803(16) Uani 1 1 d . . . . .
In10 In 0.19508(3) 0.38559(7) 0.04242(3) 0.01882(16) Uani 1 1 d . . . . .
In11 In 0.26893(3) 0.38916(7) 0.65330(3) 0.01880(16) Uani 1 1 d . . . . .
Se1 Se 0.05038(4) 0.49890(9) 0.46227(5) 0.0190(2) Uani 1 1 d . . . . .
Se2 Se 0.43004(4) 0.26893(8) 0.39304(5) 0.0157(2) Uani 1 1 d . . . . .
Se3 Se 0.02378(5) 0.49738(11) 0.15091(6) 0.0390(3) Uani 1 1 d . . . . .
Se4 Se 0.64645(4) 0.26780(9) 0.21909(5) 0.0162(2) Uani 1 1 d . . . . .
Se5 Se 0.17973(4) 0.50366(9) 0.38504(5) 0.0187(2) Uani 1 1 d . . . . .
Se6 Se 0.39188(4) 0.00436(11) 0.22204(5) 0.0286(2) Uani 1 1 d . . . . .
Se7 Se 0.12672(4) 0.50383(10) 0.07322(6) 0.0340(3) Uani 1 1 d . . . . .
Se8 Se 0.03605(4) 0.24330(11) 0.30887(5) 0.0357(3) Uani 1 1 d . . . . .
Se9 Se 0.53467(5) 0.27435(11) 0.30313(6) 0.0320(3) Uani 1 1 d . . . . .
Se10 Se 0.39046(4) 0.74458(9) 0.07358(4) 0.0158(2) Uani 1 1 d . . . . .
Se11 Se 0.29178(4) 0.51276(10) 0.31954(5) 0.0264(2) Uani 1 1 d . . . . .
Se12 Se 0.18787(4) 0.24419(9) 0.53881(5) 0.0174(2) Uani 1 1 d . . . . .
Se13 Se 0.20287(4) 0.48514(10) 0.69512(5) 0.0266(2) Uani 1 1 d . . . . .
Se14 Se 0.41313(4) 0.51309(10) 0.24003(6) 0.0298(3) Uani 1 1 d . . . . .
Se15 Se 0.76658(4) 0.26842(10) 0.14927(5) 0.0270(2) Uani 1 1 d . . . . .
Se16 Se 0.30539(4) 0.27667(10) 0.45030(6) 0.0277(2) Uani 1 1 d . . . . .
Se17 Se 0.16483(4) 0.01162(11) 0.37633(6) 0.0319(3) Uani 1 1 d . . . . .
Se18 Se 0.25020(5) 0.00356(10) 0.00765(6) 0.0304(3) Uani 1 1 d . . . . .
Se19 Se 0.26891(4) 0.24523(10) 0.15627(5) 0.0291(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Li1 Cl3 2.385(14) 3_445 ?
Li1 Cl3 2.385(14) 4_545 ?
Li1 Cl2 2.401(14) 2 ?
Li1 Cl2 2.401(14) . ?
Li1 K4 3.67(3) 1_545 ?
Li1 K5 3.684(2) 2 ?
Li1 K5 3.684(2) . ?
Li1 K6 3.70(3) . ?
Li1 K1 3.791(2) 2 ?
Li1 K1 3.791(2) . ?
K1 Cl2 3.059(3) . ?
K1 Cl3 3.088(3) 4_545 ?
K1 Se15 3.286(2) 3_445 ?
K1 Se18 3.298(2) . ?
K1 Se19 3.315(2) . ?
K1 Se13 3.408(2) 4_546 ?
K1 K8 4.491(3) . ?
K1 K2 4.550(3) 4_545 ?
K2 Cl3 3.215(3) . ?
K2 Se18 3.483(3) . ?
K2 Se19 3.510(2) . ?
K2 Se6 3.586(3) . ?
K2 Se15 3.893(3) 2_655 ?
K2 K1 4.550(3) 4 ?
K2 K5 4.643(3) 3 ?
K2 K4 4.654(2) 3_545 ?
K3 Cl1 3.032(3) . ?
K3 Se15 3.484(2) 2_656 ?
K3 Se13 3.530(3) . ?
K3 Se14 3.609(3) 4_546 ?
K3 Se6 3.652(3) 4_556 ?
K3 Se8 3.795(2) 2_556 ?
K3 Se11 3.860(3) 4_546 ?
K3 In7 4.134(2) 4_546 ?
K3 K7 4.694(4) 3_445 ?
K3 K7 4.928(4) 4_546 ?
K4 Cl3 3.038(4) 4 ?
K4 Cl3 3.038(4) 3_455 ?
K4 Se7 3.361(2) 2 ?
K4 Se7 3.361(2) . ?
K4 Se3 3.480(2) 2 ?
K4 Se3 3.480(2) . ?
K4 Li1 3.67(3) 1_565 ?
K4 K6 4.119(5) . ?
K4 K2 4.654(2) 4 ?
K4 K2 4.654(2) 3_455 ?
K5 Cl2 3.034(3) . ?
K5 Cl3 3.040(3) 3_445 ?
K5 Se14 3.342(2) 3_445 ?
K5 Se17 3.377(2) . ?
K5 Se8 3.381(2) . ?
K5 Se9 3.393(3) 3_445 ?
K5 Se10 3.844(3) 3_445 ?
K5 K7 4.614(3) 4_546 ?
K5 K2 4.643(3) 3_445 ?
K5 K8 4.731(3) . ?
K6 Cl2 3.030(4) 2 ?
K6 Cl2 3.030(4) . ?
K6 Se7 3.371(2) 2 ?
K6 Se7 3.371(2) . ?
K6 Se3 3.401(2) . ?
K6 Se3 3.401(2) 2 ?
K6 K8 4.385(2) 2 ?
K6 K8 4.385(2) . ?
K7 Cl1 3.000(3) 3 ?
K7 Se16 3.491(3) . ?
K7 Se17 3.511(3) 4_556 ?
K7 Se9 3.555(3) 2_656 ?
K7 Se12 3.839(3) 4_556 ?
K7 Se11 3.866(3) . ?
K7 Se14 3.879(3) 2_656 ?
K7 Se8 3.900(3) 4_556 ?
K7 K5 4.614(3) 4_556 ?
K7 K3 4.694(4) 3 ?
K7 K3 4.928(4) 4_556 ?
K7 K7 5.004(5) 2_656 ?
K8 Cl2 3.145(3) . ?
K8 Se11 3.484(3) . ?
K8 Se16 3.519(3) . ?
K8 Se5 3.615(3) . ?
K8 Se7 3.812(3) . ?
K8 Se19 3.815(3) . ?
K8 Se3 3.893(3) . ?
Cl1 K7 3.000(3) 3_445 ?
Cl1 K7 3.000(3) 4_546 ?
Cl1 K3 3.032(3) 2_556 ?
Cl3 Li1 2.386(14) 3 ?
Cl3 K4 3.038(4) 3_545 ?
Cl3 K5 3.040(3) 3 ?
Cl3 K1 3.088(3) 4 ?
In1 Se6 2.5122(11) . ?
In1 Se9 2.5332(12) . ?
In1 Se2 2.6174(10) . ?
In1 Se1 2.6393(11) 3_545 ?
In2 Se9 2.5160(11) . ?
In2 Se3 2.5269(11) 3_545 ?
In2 Se4 2.6156(10) . ?
In2 Se5 2.6191(11) 3_545 ?
In3 Se6 2.5327(11) 4_556 ?
In3 Se3 2.5513(11) 2_556 ?
In3 Se8 2.5617(12) 2_556 ?
In3 Se10 2.6332(10) 4_546 ?
In4 Se8 2.5032(11) . ?
In4 Se1 2.5844(10) . ?
In4 Se5 2.5909(10) . ?
In4 Se12 2.5982(11) . ?
In5 Se15 2.5363(11) 3_455 ?
In5 Se11 2.5378(11) . ?
In5 Se7 2.5520(11) . ?
In5 Se4 2.6734(10) 3_455 ?
In6 Se16 2.5255(11) . ?
In6 Se13 2.5278(11) 4_546 ?
In6 Se2 2.6168(10) . ?
In6 Se1 2.6339(11) 4_546 ?
In7 Se18 2.5360(12) 4 ?
In7 Se15 2.5431(11) 3_455 ?
In7 Se14 2.5512(11) . ?
In7 Se10 2.6574(10) . ?
In7 K3 4.134(2) 4_556 ?
In8 Se16 2.5114(11) . ?
In8 Se17 2.5341(12) . ?
In8 Se12 2.6177(10) . ?
In8 Se5 2.6211(11) 4_546 ?
In9 Se19 2.5394(12) . ?
In9 Se14 2.5447(11) . ?
In9 Se11 2.5467(11) . ?
In9 Se2 2.6455(10) . ?
In10 Se18 2.5360(11) 4 ?
In10 Se19 2.5430(11) . ?
In10 Se7 2.5512(10) . ?
In10 Se10 2.6459(11) 4_545 ?
In11 Se17 2.5186(11) 4_556 ?
In11 Se13 2.5291(10) . ?
In11 Se4 2.6196(10) 2_656 ?
In11 Se12 2.6279(11) . ?
Se1 In6 2.6339(11) 4_556 ?
Se1 In1 2.6392(11) 3_455 ?
Se3 In2 2.5269(11) 3_455 ?
Se3 In3 2.5513(11) 2_556 ?
Se4 In11 2.6197(10) 2_656 ?
Se4 In5 2.6735(10) 3_545 ?
Se5 In2 2.6191(11) 3_455 ?
Se5 In8 2.6211(11) 4_556 ?
Se6 In3 2.5326(11) 4_546 ?
Se6 K3 3.652(3) 4_546 ?
Se8 In3 2.5617(12) 2_556 ?
Se8 K3 3.795(2) 2_556 ?
Se8 K7 3.900(3) 4_546 ?
Se9 K5 3.393(3) 3 ?
Se9 K7 3.555(3) 2_656 ?
Se10 In3 2.6332(10) 4_556 ?
Se10 In10 2.6459(11) 4 ?
Se10 K5 3.844(3) 3 ?
Se11 K3 3.860(3) 4_556 ?
Se12 K7 3.839(3) 4_546 ?
Se13 In6 2.5278(11) 4_556 ?
Se13 K1 3.408(2) 4_556 ?
Se14 K5 3.342(2) 3 ?
Se14 K3 3.609(3) 4_556 ?
Se14 K7 3.879(3) 2_656 ?
Se15 In5 2.5364(11) 3_545 ?
Se15 In7 2.5431(11) 3_545 ?
Se15 K1 3.286(2) 3 ?
Se15 K3 3.484(2) 2_656 ?
Se15 K2 3.893(3) 2_655 ?
Se17 In11 2.5187(11) 4_546 ?
Se17 K7 3.511(3) 4_546 ?
Se18 In10 2.5359(11) 4_545 ?
Se18 In7 2.5360(12) 4_545 ?

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
Cl3 Li1 Cl3 110.9(10) 3_445 4_545 ?
Cl3 Li1 Cl2 108.10(7) 3_445 2 ?
Cl3 Li1 Cl2 110.24(7) 4_545 2 ?
Cl3 Li1 Cl2 110.24(7) 3_445 . ?
Cl3 Li1 Cl2 108.10(7) 4_545 . ?
Cl2 Li1 Cl2 109.3(10) 2 . ?
Cl3 Li1 K4 55.4(5) 3_445 1_545 ?
Cl3 Li1 K4 55.4(5) 4_545 1_545 ?
Cl2 Li1 K4 125.4(5) 2 1_545 ?
Cl2 Li1 K4 125.4(5) . 1_545 ?
Cl3 Li1 K5 127.5(5) 3_445 2 ?
Cl3 Li1 K5 55.22(6) 4_545 2 ?
Cl2 Li1 K5 55.06(8) 2 2 ?
Cl2 Li1 K5 122.2(5) . 2 ?
K4 Li1 K5 92.0(4) 1_545 2 ?
Cl3 Li1 K5 55.22(6) 3_445 . ?
Cl3 Li1 K5 127.5(5) 4_545 . ?
Cl2 Li1 K5 122.2(5) 2 . ?
Cl2 Li1 K5 55.06(8) . . ?
K4 Li1 K5 92.0(4) 1_545 . ?
K5 Li1 K5 176.1(8) 2 . ?
Cl3 Li1 K6 124.6(5) 3_445 . ?
Cl3 Li1 K6 124.6(5) 4_545 . ?
Cl2 Li1 K6 54.6(5) 2 . ?
Cl2 Li1 K6 54.6(5) . . ?
K4 Li1 K6 180.0 1_545 . ?
K5 Li1 K6 88.0(4) 2 . ?
K5 Li1 K6 88.0(4) . . ?
Cl3 Li1 K1 54.41(6) 3_445 2 ?
Cl3 Li1 K1 126.7(5) 4_545 2 ?
Cl2 Li1 K1 53.69(6) 2 2 ?
Cl2 Li1 K1 125.2(5) . 2 ?
K4 Li1 K1 90.8(4) 1_545 2 ?
K5 Li1 K1 91.48(5) 2 2 ?
K5 Li1 K1 88.47(5) . 2 ?
K6 Li1 K1 89.2(4) . 2 ?
Cl3 Li1 K1 126.7(5) 3_445 . ?
Cl3 Li1 K1 54.41(6) 4_545 . ?
Cl2 Li1 K1 125.2(5) 2 . ?
Cl2 Li1 K1 53.69(6) . . ?
K4 Li1 K1 90.8(4) 1_545 . ?
K5 Li1 K1 88.47(5) 2 . ?
K5 Li1 K1 91.48(5) . . ?
K6 Li1 K1 89.2(4) . . ?
K1 Li1 K1 178.4(8) 2 . ?
Cl2 K1 Cl3 78.15(7) . 4_545 ?
Cl2 K1 Se15 143.72(9) . 3_445 ?
Cl3 K1 Se15 92.33(8) 4_545 3_445 ?
Cl2 K1 Se18 144.45(9) . . ?
Cl3 K1 Se18 93.78(6) 4_545 . ?
Se15 K1 Se18 70.21(5) 3_445 . ?
Cl2 K1 Se19 93.92(8) . . ?
Cl3 K1 Se19 144.60(9) 4_545 . ?
Se15 K1 Se19 112.26(6) 3_445 . ?
Se18 K1 Se19 72.70(5) . . ?
Cl2 K1 Se13 98.60(6) . 4_546 ?
Cl3 K1 Se13 141.89(9) 4_545 4_546 ?
Se15 K1 Se13 67.76(5) 3_445 4_546 ?
Se18 K1 Se13 108.14(6) . 4_546 ?
Se19 K1 Se13 73.10(5) . 4_546 ?
Cl2 K1 Li1 39.2(3) . . ?
Cl3 K1 Li1 38.9(3) 4_545 . ?
Se15 K1 Li1 122.9(4) 3_445 . ?
Se18 K1 Li1 124.41(6) . . ?
Se19 K1 Li1 124.8(4) . . ?
Se13 K1 Li1 127.17(7) 4_546 . ?
Cl2 K1 K8 44.38(6) . . ?
Cl3 K1 K8 122.33(7) 4_545 . ?
Se15 K1 K8 134.58(6) 3_445 . ?
Se18 K1 K8 128.10(7) . . ?
Se19 K1 K8 56.11(5) . . ?
Se13 K1 K8 66.93(5) 4_546 . ?
Li1 K1 K8 83.5(3) . . ?
Cl2 K1 K2 123.05(8) . 4_545 ?
Cl3 K1 K2 44.90(6) 4_545 4_545 ?
Se15 K1 K2 56.87(5) 3_445 4_545 ?
Se18 K1 K2 57.97(5) . 4_545 ?
Se19 K1 K2 130.45(6) . 4_545 ?
Se13 K1 K2 124.47(7) 4_546 4_545 ?
Li1 K1 K2 83.8(3) . 4_545 ?
K8 K1 K2 166.80(6) . 4_545 ?
Cl3 K2 Se18 142.33(9) . . ?
Cl3 K2 Se19 142.23(11) . . ?
Se18 K2 Se19 68.18(5) . . ?
Cl3 K2 Se6 139.04(9) . . ?
Se18 K2 Se6 63.51(5) . . ?
Se19 K2 Se6 64.71(5) . . ?
Cl3 K2 Se15 80.04(6) . 2_655 ?
Se18 K2 Se15 69.97(5) . 2_655 ?
Se19 K2 Se15 101.25(6) . 2_655 ?
Se6 K2 Se15 133.36(8) . 2_655 ?
Cl3 K2 K1 42.70(5) . 4 ?
Se18 K2 K1 114.77(7) . 4 ?
Se19 K2 K1 114.28(8) . 4 ?
Se6 K2 K1 178.17(8) . 4 ?
Se15 K2 K1 44.98(4) 2_655 4 ?
Cl3 K2 K5 40.64(5) . 3 ?
Se18 K2 K5 176.11(8) . 3 ?
Se19 K2 K5 110.49(7) . 3 ?
Se6 K2 K5 112.60(6) . 3 ?
Se15 K2 K5 113.92(7) 2_655 3 ?
K1 K2 K5 69.12(5) 4 3 ?
Cl3 K2 K4 40.47(7) . 3_545 ?
Se18 K2 K4 111.63(8) . 3_545 ?
Se19 K2 K4 175.01(8) . 3_545 ?
Se6 K2 K4 110.56(8) . 3_545 ?
Se15 K2 K4 83.16(4) 2_655 3_545 ?
K1 K2 K4 70.50(5) 4 3_545 ?
K5 K2 K4 69.35(5) 3 3_545 ?
Cl1 K3 Se15 151.15(12) . 2_656 ?
Cl1 K3 Se13 130.82(8) . . ?
Se15 K3 Se13 64.32(5) 2_656 . ?
Cl1 K3 Se14 86.80(9) . 4_546 ?
Se15 K3 Se14 73.45(5) 2_656 4_546 ?
Se13 K3 Se14 137.71(7) . 4_546 ?
Cl1 K3 Se6 142.93(9) . 4_556 ?
Se15 K3 Se6 63.89(4) 2_656 4_556 ?
Se13 K3 Se6 61.09(5) . 4_556 ?
Se14 K3 Se6 102.52(5) 4_546 4_556 ?
Cl1 K3 Se8 85.26(5) . 2_556 ?
Se15 K3 Se8 101.93(5) 2_656 2_556 ?
Se13 K3 Se8 130.02(8) . 2_556 ?
Se14 K3 Se8 59.92(4) 4_546 2_556 ?
Se6 K3 Se8 69.69(5) 4_556 2_556 ?
Cl1 K3 Se11 82.14(8) . 4_546 ?
Se15 K3 Se11 71.30(5) 2_656 4_546 ?
Se13 K3 Se11 94.78(5) . 4_546 ?
Se14 K3 Se11 68.81(5) 4_546 4_546 ?
Se6 K3 Se11 134.79(6) 4_556 4_546 ?
Se8 K3 Se11 127.69(7) 2_556 4_546 ?
Cl1 K3 In7 124.31(10) . 4_546 ?
Se15 K3 In7 37.80(3) 2_656 4_546 ?
Se13 K3 In7 101.25(5) . 4_546 ?
Se14 K3 In7 37.71(3) 4_546 4_546 ?
Se6 K3 In7 74.19(4) 4_556 4_546 ?
Se8 K3 In7 71.91(4) 2_556 4_546 ?
Se11 K3 In7 74.26(5) 4_546 4_546 ?
Cl1 K3 K7 38.65(6) . 3_445 ?
Se15 K3 K7 127.25(7) 2_656 3_445 ?
Se13 K3 K7 168.35(7) . 3_445 ?
Se14 K3 K7 53.80(5) 4_546 3_445 ?
Se6 K3 K7 122.99(6) 4_556 3_445 ?
Se8 K3 K7 53.43(5) 2_556 3_445 ?
Se11 K3 K7 88.64(6) 4_546 3_445 ?
In7 K3 K7 90.40(6) 4_546 3_445 ?
Cl1 K3 K7 34.99(5) . 4_546 ?
Se15 K3 K7 121.53(7) 2_656 4_546 ?
Se13 K3 K7 111.50(6) . 4_546 ?
Se14 K3 K7 88.23(6) 4_546 4_546 ?
Se6 K3 K7 169.18(7) 4_556 4_546 ?
Se8 K3 K7 115.78(6) 2_556 4_546 ?
Se11 K3 K7 50.42(4) 4_546 4_546 ?
In7 K3 K7 116.04(7) 4_546 4_546 ?
K7 K3 K7 62.62(7) 3_445 4_546 ?
Cl3 K4 Cl3 80.56(12) 4 3_455 ?
Cl3 K4 Se7 146.16(5) 4 2 ?
Cl3 K4 Se7 95.78(5) 3_455 2 ?
Cl3 K4 Se7 95.78(5) 4 . ?
Cl3 K4 Se7 146.16(5) 3_455 . ?
Se7 K4 Se7 104.77(10) 2 . ?
Cl3 K4 Se3 97.01(5) 4 2 ?
Cl3 K4 Se3 144.08(5) 3_455 2 ?
Se7 K4 Se3 66.52(5) 2 2 ?
Se7 K4 Se3 69.69(5) . 2 ?
Cl3 K4 Se3 144.08(5) 4 . ?
Cl3 K4 Se3 97.01(5) 3_455 . ?
Se7 K4 Se3 69.69(5) 2 . ?
Se7 K4 Se3 66.52(5) . . ?
Se3 K4 Se3 104.72(10) 2 . ?
Cl3 K4 Li1 40.28(6) 4 1_565 ?
Cl3 K4 Li1 40.28(6) 3_455 1_565 ?
Se7 K4 Li1 127.62(5) 2 1_565 ?
Se7 K4 Li1 127.62(5) . 1_565 ?
Se3 K4 Li1 127.64(5) 2 1_565 ?
Se3 K4 Li1 127.64(5) . 1_565 ?
Cl3 K4 K6 139.72(6) 4 . ?
Cl3 K4 K6 139.72(6) 3_455 . ?
Se7 K4 K6 52.38(5) 2 . ?
Se7 K4 K6 52.38(5) . . ?
Se3 K4 K6 52.36(5) 2 . ?
Se3 K4 K6 52.36(5) . . ?
Li1 K4 K6 180.0 1_565 . ?
Cl3 K4 K2 43.38(6) 4 4 ?
Cl3 K4 K2 123.94(10) 3_455 4 ?
Se7 K4 K2 129.34(6) 2 4 ?
Se7 K4 K2 60.06(4) . 4 ?
Se3 K4 K2 62.91(4) 2 4 ?
Se3 K4 K2 126.18(6) . 4 ?
Li1 K4 K2 83.66(6) 1_565 4 ?
K6 K4 K2 96.34(6) . 4 ?
Cl3 K4 K2 123.94(10) 4 3_455 ?
Cl3 K4 K2 43.38(6) 3_455 3_455 ?
Se7 K4 K2 60.06(4) 2 3_455 ?
Se7 K4 K2 129.34(6) . 3_455 ?
Se3 K4 K2 126.18(6) 2 3_455 ?
Se3 K4 K2 62.91(4) . 3_455 ?
Li1 K4 K2 83.66(6) 1_565 3_455 ?
K6 K4 K2 96.34(6) . 3_455 ?
K2 K4 K2 167.31(11) 4 3_455 ?
Cl2 K5 Cl3 80.55(7) . 3_445 ?
Cl2 K5 Se14 150.09(10) . 3_445 ?
Cl3 K5 Se14 98.82(7) 3_445 3_445 ?
Cl2 K5 Se17 92.68(6) . . ?
Cl3 K5 Se17 142.38(9) 3_445 . ?
Se14 K5 Se17 104.60(5) 3_445 . ?
Cl2 K5 Se8 98.38(8) . . ?
Cl3 K5 Se8 148.78(9) 3_445 . ?
Se14 K5 Se8 66.80(5) 3_445 . ?
Se17 K5 Se8 68.69(5) . . ?
Cl2 K5 Se9 141.86(9) . 3_445 ?
Cl3 K5 Se9 93.16(8) 3_445 3_445 ?
Se14 K5 Se9 67.96(4) 3_445 3_445 ?
Se17 K5 Se9 69.65(5) . 3_445 ?
Se8 K5 Se9 105.45(5) . 3_445 ?
Cl2 K5 Li1 40.4(3) . . ?
Cl3 K5 Li1 40.1(3) 3_445 . ?
Se14 K5 Li1 131.10(6) 3_445 . ?
Se17 K5 Li1 124.24(6) . . ?
Se8 K5 Li1 130.3(4) . . ?
Se9 K5 Li1 124.2(4) 3_445 . ?
Cl2 K5 Se10 81.85(7) . 3_445 ?
Cl3 K5 Se10 81.85(7) 3_445 3_445 ?
Se14 K5 Se10 68.56(4) 3_445 3_445 ?
Se17 K5 Se10 134.12(7) . 3_445 ?
Se8 K5 Se10 67.20(5) . 3_445 ?
Se9 K5 Se10 134.82(6) 3_445 3_445 ?
Li1 K5 Se10 78.2(3) . 3_445 ?
Cl2 K5 K7 138.05(8) . 4_546 ?
Cl3 K5 K7 139.34(9) 3_445 4_546 ?
Se14 K5 K7 55.63(4) 3_445 4_546 ?
Se17 K5 K7 49.19(4) . 4_546 ?
Se8 K5 K7 55.86(5) . 4_546 ?
Se9 K5 K7 49.92(5) 3_445 4_546 ?
Li1 K5 K7 171.0(3) . 4_546 ?
Se10 K5 K7 110.79(6) 3_445 4_546 ?
Cl2 K5 K2 124.08(7) . 3_445 ?
Cl3 K5 K2 43.54(6) 3_445 3_445 ?
Se14 K5 K2 61.89(5) 3_445 3_445 ?
Se17 K5 K2 128.75(7) . 3_445 ?
Se8 K5 K2 128.45(6) . 3_445 ?
Se9 K5 K2 59.38(5) 3_445 3_445 ?
Li1 K5 K2 83.7(3) . 3_445 ?
Se10 K5 K2 89.46(5) 3_445 3_445 ?
K7 K5 K2 96.64(6) 4_546 3_445 ?
Cl2 K5 K8 40.91(6) . . ?
Cl3 K5 K8 121.45(7) 3_445 . ?
Se14 K5 K8 129.92(7) 3_445 . ?
Se17 K5 K8 61.45(5) . . ?
Se8 K5 K8 63.38(5) . . ?
Se9 K5 K8 130.62(6) 3_445 . ?
Li1 K5 K8 81.3(3) . . ?
Se10 K5 K8 87.67(6) 3_445 . ?
K7 K5 K8 98.15(6) 4_546 . ?
K2 K5 K8 164.99(6) 3_445 . ?
Cl2 K6 Cl2 80.51(12) 2 . ?
Cl2 K6 Se7 95.78(5) 2 2 ?
Cl2 K6 Se7 146.68(5) . 2 ?
Cl2 K6 Se7 146.68(5) 2 . ?
Cl2 K6 Se7 95.78(5) . . ?
Se7 K6 Se7 104.32(10) 2 . ?
Cl2 K6 Se3 145.67(5) 2 . ?
Cl2 K6 Se3 93.95(5) . . ?
Se7 K6 Se3 70.53(6) 2 . ?
Se7 K6 Se3 67.31(5) . . ?
Cl2 K6 Se3 93.95(5) 2 2 ?
Cl2 K6 Se3 145.67(5) . 2 ?
Se7 K6 Se3 67.31(5) 2 2 ?
Se7 K6 Se3 70.53(6) . 2 ?
Se3 K6 Se3 108.23(10) . 2 ?
Cl2 K6 Li1 40.26(6) 2 . ?
Cl2 K6 Li1 40.26(6) . . ?
Se7 K6 Li1 127.84(5) 2 . ?
Se7 K6 Li1 127.84(5) . . ?
Se3 K6 Li1 125.88(5) . . ?
Se3 K6 Li1 125.89(5) 2 . ?
Cl2 K6 K4 139.74(6) 2 . ?
Cl2 K6 K4 139.74(6) . . ?
Se7 K6 K4 52.16(5) 2 . ?
Se7 K6 K4 52.16(5) . . ?
Se3 K6 K4 54.12(5) . . ?
Se3 K6 K4 54.11(5) 2 . ?
Li1 K6 K4 180.0 . . ?
Cl2 K6 K8 45.82(6) 2 2 ?
Cl2 K6 K8 126.27(10) . 2 ?
Se7 K6 K8 57.09(4) 2 2 ?
Se7 K6 K8 128.90(7) . 2 ?
Se3 K6 K8 127.25(6) . 2 ?
Se3 K6 K8 58.37(4) 2 2 ?
Li1 K6 K8 86.04(6) . 2 ?
K4 K6 K8 93.96(6) . 2 ?
Cl2 K6 K8 126.27(10) 2 . ?
Cl2 K6 K8 45.82(6) . . ?
Se7 K6 K8 128.90(7) 2 . ?
Se7 K6 K8 57.09(4) . . ?
Se3 K6 K8 58.37(4) . . ?
Se3 K6 K8 127.25(6) 2 . ?
Li1 K6 K8 86.04(6) . . ?
K4 K6 K8 93.96(6) . . ?
K8 K6 K8 172.09(11) 2 . ?
Cl1 K7 Se16 135.29(9) 3 . ?
Cl1 K7 Se17 141.20(13) 3 4_556 ?
Se16 K7 Se17 72.52(5) . 4_556 ?
Cl1 K7 Se9 137.08(9) 3 2_656 ?
Se16 K7 Se9 74.35(6) . 2_656 ?
Se17 K7 Se9 66.33(5) 4_556 2_656 ?
Cl1 K7 Se12 82.96(9) 3 4_556 ?
Se16 K7 Se12 94.22(6) . 4_556 ?
Se17 K7 Se12 66.03(5) 4_556 4_556 ?
Se9 K7 Se12 132.26(7) 2_656 4_556 ?
Cl1 K7 Se11 82.43(6) 3 . ?
Se16 K7 Se11 59.54(5) . . ?
Se17 K7 Se11 98.73(7) 4_556 . ?
Se9 K7 Se11 133.88(8) 2_656 . ?
Se12 K7 Se11 57.82(4) 4_556 . ?
Cl1 K7 Se14 82.47(6) 3 2_656 ?
Se16 K7 Se14 134.83(8) . 2_656 ?
Se17 K7 Se14 91.88(6) 4_556 2_656 ?
Se9 K7 Se14 60.65(5) 2_656 2_656 ?
Se12 K7 Se14 118.21(8) 4_556 2_656 ?
Se11 K7 Se14 164.78(8) . 2_656 ?
Cl1 K7 Se8 83.84(9) 3 4_556 ?
Se16 K7 Se8 133.67(7) . 4_556 ?
Se17 K7 Se8 61.66(5) 4_556 4_556 ?
Se9 K7 Se8 92.49(6) 2_656 4_556 ?
Se12 K7 Se8 62.08(5) 4_556 4_556 ?
Se11 K7 Se8 119.44(8) . 4_556 ?
Se14 K7 Se8 56.82(4) 2_656 4_556 ?
Cl1 K7 K5 119.48(9) 3 4_556 ?
Se16 K7 K5 105.22(6) . 4_556 ?
Se17 K7 K5 46.72(4) 4_556 4_556 ?
Se9 K7 K5 46.90(4) 2_656 4_556 ?
Se12 K7 K5 95.69(6) 4_556 4_556 ?
Se11 K7 K5 144.98(7) . 4_556 ?
Se14 K7 K5 45.33(4) 2_656 4_556 ?
Se8 K7 K5 45.85(4) 4_556 4_556 ?
Cl1 K7 K3 39.14(5) 3 3 ?
Se16 K7 K3 174.28(7) . 3 ?
Se17 K7 K3 112.84(8) 4_556 3 ?
Se9 K7 K3 109.30(7) 2_656 3 ?
Se12 K7 K3 86.47(7) 4_556 3 ?
Se11 K7 K3 116.57(7) . 3 ?
Se14 K7 K3 48.65(5) 2_656 3 ?
Se8 K7 K3 51.41(5) 4_556 3 ?
K5 K7 K3 80.33(6) 4_556 3 ?
Cl1 K7 K3 35.42(5) 3 4_556 ?
Se16 K7 K3 109.47(7) . 4_556 ?
Se17 K7 K3 121.59(8) 4_556 4_556 ?
Se9 K7 K3 171.74(8) 2_656 4_556 ?
Se12 K7 K3 55.56(4) 4_556 4_556 ?
Se11 K7 K3 50.31(4) . 4_556 ?
Se14 K7 K3 114.65(7) 2_656 4_556 ?
Se8 K7 K3 89.86(6) 4_556 4_556 ?
K5 K7 K3 135.67(8) 4_556 4_556 ?
K3 K7 K3 66.32(6) 3 4_556 ?
Cl1 K7 K7 33.47(9) 3 2_656 ?
Se16 K7 K7 113.63(6) . 2_656 ?
Se17 K7 K7 173.78(7) 4_556 2_656 ?
Se9 K7 K7 115.46(7) 2_656 2_656 ?
Se12 K7 K7 111.60(5) 4_556 2_656 ?
Se11 K7 K7 84.18(7) . 2_656 ?
Se14 K7 K7 84.26(7) 2_656 2_656 ?
Se8 K7 K7 112.13(6) 4_556 2_656 ?
K5 K7 K7 129.59(9) 4_556 2_656 ?
K3 K7 K7 60.98(5) 3 2_656 ?
K3 K7 K7 56.40(5) 4_556 2_656 ?
Cl2 K8 Se11 151.72(9) . . ?
Cl2 K8 Se16 135.93(11) . . ?
Se11 K8 Se16 63.16(4) . . ?
Cl2 K8 Se5 138.58(8) . . ?
Se11 K8 Se5 64.22(5) . . ?
Se16 K8 Se5 63.01(4) . . ?
Cl2 K8 Se7 85.65(7) . . ?
Se11 K8 Se7 71.96(6) . . ?
Se16 K8 Se7 135.10(8) . . ?
Se5 K8 Se7 99.11(8) . . ?
Cl2 K8 Se19 83.50(6) . . ?
Se11 K8 Se19 72.11(5) . . ?
Se16 K8 Se19 96.86(6) . . ?
Se5 K8 Se19 136.32(8) . . ?
Se7 K8 Se19 67.04(5) . . ?
Cl2 K8 Se3 83.25(7) . . ?
Se11 K8 Se3 98.64(8) . . ?
Se16 K8 Se3 128.37(7) . . ?
Se5 K8 Se3 65.61(5) . . ?
Se7 K8 Se3 58.29(4) . . ?
Se19 K8 Se3 124.42(7) . . ?
Cl2 K8 K6 43.70(7) . . ?
Se11 K8 K6 119.52(8) . . ?
Se16 K8 K6 174.93(7) . . ?
Se5 K8 K6 113.66(7) . . ?
Se7 K8 K6 47.94(5) . . ?
Se19 K8 K6 88.14(5) . . ?
Se3 K8 K6 48.07(5) . . ?
Cl2 K8 K1 42.86(5) . . ?
Se11 K8 K1 117.65(7) . . ?
Se16 K8 K1 110.27(7) . . ?
Se5 K8 K1 172.00(8) . . ?
Se7 K8 K1 88.78(5) . . ?
Se19 K8 K1 46.15(4) . . ?
Se3 K8 K1 120.48(6) . . ?
K6 K8 K1 72.71(5) . . ?
Cl2 K8 K5 39.19(5) . . ?
Se11 K8 K5 169.09(7) . . ?
Se16 K8 K5 108.34(7) . . ?
Se5 K8 K5 106.32(6) . . ?
Se7 K8 K5 116.35(6) . . ?
Se19 K8 K5 117.03(7) . . ?
Se3 K8 K5 81.23(5) . . ?
K6 K8 K5 68.42(5) . . ?
K1 K8 K5 70.93(5) . . ?
K7 Cl1 K7 113.06(18) 3_445 4_546 ?
K7 Cl1 K3 109.58(7) 3_445 2_556 ?
K7 Cl1 K3 102.20(7) 4_546 2_556 ?
K7 Cl1 K3 102.21(7) 3_445 . ?
K7 Cl1 K3 109.58(7) 4_546 . ?
K3 Cl1 K3 120.59(17) 2_556 . ?
Li1 Cl2 K6 85.1(5) . . ?
Li1 Cl2 K5 84.5(2) . . ?
K6 Cl2 K5 115.65(8) . . ?
Li1 Cl2 K1 87.1(2) . . ?
K6 Cl2 K1 119.61(8) . . ?
K5 Cl2 K1 122.98(11) . . ?
Li1 Cl2 K8 174.8(4) . . ?
K6 Cl2 K8 90.48(10) . . ?
K5 Cl2 K8 99.90(8) . . ?
K1 Cl2 K8 92.75(8) . . ?
Li1 Cl3 K4 84.3(5) 3 3_545 ?
Li1 Cl3 K5 84.6(3) 3 3 ?
K4 Cl3 K5 120.98(8) 3_545 3 ?
Li1 Cl3 K1 86.7(3) 3 4 ?
K4 Cl3 K1 120.27(8) 3_545 4 ?
K5 Cl3 K1 116.66(10) 3 4 ?
Li1 Cl3 K2 179.1(3) 3 . ?
K4 Cl3 K2 96.15(10) 3_545 . ?
K5 Cl3 K2 95.82(8) 3 . ?
K1 Cl3 K2 92.40(8) 4 . ?
Se6 In1 Se9 117.72(4) . . ?
Se6 In1 Se2 113.14(3) . . ?
Se9 In1 Se2 101.84(4) . . ?
Se6 In1 Se1 108.02(4) . 3_545 ?
Se9 In1 Se1 115.32(4) . 3_545 ?
Se2 In1 Se1 99.20(3) . 3_545 ?
Se9 In2 Se3 118.30(4) . 3_545 ?
Se9 In2 Se4 104.93(4) . . ?
Se3 In2 Se4 103.62(3) 3_545 . ?
Se9 In2 Se5 116.14(4) . 3_545 ?
Se3 In2 Se5 104.68(4) 3_545 3_545 ?
Se4 In2 Se5 108.15(3) . 3_545 ?
Se6 In3 Se3 117.57(5) 4_556 2_556 ?
Se6 In3 Se8 113.34(4) 4_556 2_556 ?
Se3 In3 Se8 110.86(4) 2_556 2_556 ?
Se6 In3 Se10 109.70(3) 4_556 4_546 ?
Se3 In3 Se10 102.19(3) 2_556 4_546 ?
Se8 In3 Se10 101.29(4) 2_556 4_546 ?
Se8 In4 Se1 108.85(4) . . ?
Se8 In4 Se5 113.73(4) . . ?
Se1 In4 Se5 115.72(4) . . ?
Se8 In4 Se12 102.92(4) . . ?
Se1 In4 Se12 105.25(3) . . ?
Se5 In4 Se12 109.26(3) . . ?
Se15 In5 Se11 115.47(4) 3_455 . ?
Se15 In5 Se7 112.82(4) 3_455 . ?
Se11 In5 Se7 115.08(5) . . ?
Se15 In5 Se4 101.63(4) 3_455 3_455 ?
Se11 In5 Se4 107.81(3) . 3_455 ?
Se7 In5 Se4 101.96(3) . 3_455 ?
Se16 In6 Se13 120.48(4) . 4_546 ?
Se16 In6 Se2 100.52(4) . . ?
Se13 In6 Se2 112.53(3) 4_546 . ?
Se16 In6 Se1 116.76(4) . 4_546 ?
Se13 In6 Se1 102.81(4) 4_546 4_546 ?
Se2 In6 Se1 102.62(3) . 4_546 ?
Se18 In7 Se15 113.30(4) 4 3_455 ?
Se18 In7 Se14 115.32(4) 4 . ?
Se15 In7 Se14 112.77(4) 3_455 . ?
Se18 In7 Se10 102.47(3) 4 . ?
Se15 In7 Se10 108.95(4) 3_455 . ?
Se14 In7 Se10 102.71(3) . . ?
Se18 In7 K3 157.23(5) 4 4_556 ?
Se15 In7 K3 57.10(4) 3_455 4_556 ?
Se14 In7 K3 59.91(4) . 4_556 ?
Se10 In7 K3 100.27(4) . 4_556 ?
Se16 In8 Se17 115.16(4) . . ?
Se16 In8 Se12 113.78(4) . . ?
Se17 In8 Se12 102.35(3) . . ?
Se16 In8 Se5 119.56(4) . 4_546 ?
Se17 In8 Se5 106.34(4) . 4_546 ?
Se12 In8 Se5 96.94(3) . 4_546 ?
Se19 In9 Se14 116.29(4) . . ?
Se19 In9 Se11 115.61(4) . . ?
Se14 In9 Se11 112.15(4) . . ?
Se19 In9 Se2 106.53(4) . . ?
Se14 In9 Se2 101.43(3) . . ?
Se11 In9 Se2 102.53(3) . . ?
Se18 In10 Se19 114.43(4) 4 . ?
Se18 In10 Se7 114.93(4) 4 . ?
Se19 In10 Se7 111.53(4) . . ?
Se18 In10 Se10 109.38(3) 4 4_545 ?
Se19 In10 Se10 102.61(4) . 4_545 ?
Se7 In10 Se10 102.47(3) . 4_545 ?
Se17 In11 Se13 120.04(5) 4_556 . ?
Se17 In11 Se4 104.51(3) 4_556 2_656 ?
Se13 In11 Se4 103.19(3) . 2_656 ?
Se17 In11 Se12 115.86(4) 4_556 . ?
Se13 In11 Se12 103.74(3) . . ?
Se4 In11 Se12 108.41(4) 2_656 . ?
In4 Se1 In6 104.60(3) . 4_556 ?
In4 Se1 In1 101.47(3) . 3_455 ?
In6 Se1 In1 108.81(4) 4_556 3_455 ?
In6 Se2 In1 103.92(4) . . ?
In6 Se2 In9 103.63(3) . . ?
In1 Se2 In9 102.65(3) . . ?
In2 Se3 In3 101.81(4) 3_455 2_556 ?
In2 Se3 K6 152.06(4) 3_455 . ?
In3 Se3 K6 101.53(5) 2_556 . ?
In2 Se3 K4 96.91(6) 3_455 . ?
In3 Se3 K4 141.61(4) 2_556 . ?
K6 Se3 K4 73.53(7) . . ?
In2 Se3 K8 87.74(5) 3_455 . ?
In3 Se3 K8 99.13(5) 2_556 . ?
K6 Se3 K8 73.56(5) . . ?
K4 Se3 K8 114.93(5) . . ?
In2 Se4 In11 104.61(3) . 2_656 ?
In2 Se4 In5 106.23(4) . 3_545 ?
In11 Se4 In5 105.71(3) 2_656 3_545 ?
In4 Se5 In2 101.42(3) . 3_455 ?
In4 Se5 In8 104.27(3) . 4_556 ?
In2 Se5 In8 106.58(4) 3_455 4_556 ?
In4 Se5 K8 96.56(5) . . ?
In2 Se5 K8 92.53(5) 3_455 . ?
In8 Se5 K8 147.97(5) 4_556 . ?
In1 Se6 In3 99.55(3) . 4_546 ?
In1 Se6 K2 89.18(6) . . ?
In3 Se6 K2 93.23(5) 4_546 . ?
In1 Se6 K3 97.62(5) . 4_546 ?
In3 Se6 K3 86.10(5) 4_546 4_546 ?
K2 Se6 K3 173.19(6) . 4_546 ?
In10 Se7 In5 99.59(4) . . ?
In10 Se7 K4 146.36(4) . . ?
In5 Se7 K4 100.39(5) . . ?
In10 Se7 K6 100.32(5) . . ?
In5 Se7 K6 148.19(4) . . ?
K4 Se7 K6 75.46(7) . . ?
In10 Se7 K8 89.68(5) . . ?
In5 Se7 K8 80.59(5) . . ?
K4 Se7 K8 120.14(5) . . ?
K6 Se7 K8 74.98(5) . . ?
In4 Se8 In3 100.34(5) . 2_556 ?
In4 Se8 K5 145.98(5) . . ?
In3 Se8 K5 99.07(5) 2_556 . ?
In4 Se8 K3 96.57(5) . 2_556 ?
In3 Se8 K3 82.69(5) 2_556 2_556 ?
K5 Se8 K3 113.45(6) . 2_556 ?
In4 Se8 K7 95.25(5) . 4_546 ?
In3 Se8 K7 154.20(5) 2_556 4_546 ?
K5 Se8 K7 78.29(6) . 4_546 ?
K3 Se8 K7 75.17(6) 2_556 4_546 ?
In2 Se9 In1 100.26(4) . . ?
In2 Se9 K5 101.12(5) . 3 ?
In1 Se9 K5 145.78(5) . 3 ?
In2 Se9 K7 139.39(6) . 2_656 ?
In1 Se9 K7 97.42(5) . 2_656 ?
K5 Se9 K7 83.19(6) 3 2_656 ?
In3 Se10 In10 103.02(4) 4_556 4 ?
In3 Se10 In7 103.76(3) 4_556 . ?
In10 Se10 In7 104.83(3) 4 . ?
In3 Se10 K5 87.22(4) 4_556 3 ?
In10 Se10 K5 163.73(4) 4 3 ?
In7 Se10 K5 84.54(4) . 3 ?
In5 Se11 In9 96.94(3) . . ?
In5 Se11 K8 87.67(5) . . ?
In9 Se11 K8 87.28(5) . . ?
In5 Se11 K3 80.86(4) . 4_556 ?
In9 Se11 K3 86.04(4) . 4_556 ?
K8 Se11 K3 165.92(5) . 4_556 ?
In5 Se11 K7 154.19(6) . . ?
In9 Se11 K7 97.95(5) . . ?
K8 Se11 K7 113.97(6) . . ?
K3 Se11 K7 79.27(6) 4_556 . ?
In4 Se12 In8 101.86(3) . . ?
In4 Se12 In11 102.97(4) . . ?
In8 Se12 In11 106.73(3) . . ?
In4 Se12 K7 95.10(5) . 4_546 ?
In8 Se12 K7 87.01(5) . 4_546 ?
In11 Se12 K7 154.22(5) . 4_546 ?
In6 Se13 In11 101.10(3) 4_556 . ?
In6 Se13 K1 134.65(6) 4_556 4_556 ?
In11 Se13 K1 98.28(5) . 4_556 ?
In6 Se13 K3 105.31(5) 4_556 . ?
In11 Se13 K3 100.47(5) . . ?
K1 Se13 K3 110.89(6) 4_556 . ?
In9 Se14 In7 98.85(3) . . ?
In9 Se14 K5 146.53(6) . 3 ?
In7 Se14 K5 97.45(5) . 3 ?
In9 Se14 K3 91.64(5) . 4_556 ?
In7 Se14 K3 82.38(5) . 4_556 ?
K5 Se14 K3 119.44(6) 3 4_556 ?
In9 Se14 K7 97.56(5) . 2_656 ?
In7 Se14 K7 154.34(6) . 2_656 ?
K5 Se14 K7 79.04(5) 3 2_656 ?
K3 Se14 K7 77.55(6) 4_556 2_656 ?
In5 Se15 In7 99.44(4) 3_545 3_545 ?
In5 Se15 K1 104.02(5) 3_545 3 ?
In7 Se15 K1 148.97(5) 3_545 3 ?
In5 Se15 K3 88.88(5) 3_545 2_656 ?
In7 Se15 K3 85.10(5) 3_545 2_656 ?
K1 Se15 K3 115.11(6) 3 2_656 ?
In5 Se15 K2 94.35(5) 3_545 2_655 ?
In7 Se15 K2 80.10(5) 3_545 2_655 ?
K1 Se15 K2 78.16(6) 3 2_655 ?
K3 Se15 K2 165.17(6) 2_656 2_655 ?
In8 Se16 In6 99.30(4) . . ?
In8 Se16 K7 136.83(5) . . ?
In6 Se16 K7 98.33(6) . . ?
In8 Se16 K8 95.18(5) . . ?
In6 Se16 K8 92.02(5) . . ?
K7 Se16 K8 123.20(7) . . ?
In11 Se17 In8 101.10(4) 4_546 . ?
In11 Se17 K5 101.51(5) 4_546 . ?
In8 Se17 K5 144.24(6) . . ?
In11 Se17 K7 140.14(7) 4_546 4_546 ?
In8 Se17 K7 95.79(5) . 4_546 ?
K5 Se17 K7 84.09(6) . 4_546 ?
In10 Se18 In7 99.97(4) 4_545 4_545 ?
In10 Se18 K1 147.73(6) 4_545 . ?
In7 Se18 K1 102.98(5) 4_545 . ?
In10 Se18 K2 93.29(5) 4_545 . ?
In7 Se18 K2 88.88(6) 4_545 . ?
K1 Se18 K2 109.45(6) . . ?
In9 Se19 In10 99.24(4) . . ?
In9 Se19 K1 148.67(5) . . ?
In10 Se19 K1 102.83(5) . . ?
In9 Se19 K2 93.98(5) . . ?
In10 Se19 K2 88.57(5) . . ?
K1 Se19 K2 108.44(6) . . ?
In9 Se19 K8 80.43(5) . . ?
In10 Se19 K8 89.72(5) . . ?
K1 Se19 K8 77.74(6) . . ?
K2 Se19 K8 173.82(7) . . ?

_refine_diff_density_max         0.964
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.183

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Rb5ClIn14Se23
_database_code_depnum_ccdc_archive 'CCDC 2371875'
loop_
_audit_author_name
_audit_author_address
peishaomin
;Fujian Institute of Research of the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-04-02 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Rb5ClIn14Se23
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'Cl Rb5 In14 Se23'
_chemical_formula_sum            'Cl In14 Rb5 Se23'
_chemical_formula_weight         3886.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.14260(10)
_cell_length_b                   12.1760(2)
_cell_length_c                   12.2109(2)
_cell_angle_alpha                93.2310(10)
_cell_angle_beta                 94.4960(10)
_cell_angle_gamma                98.8540(10)
_cell_volume                     1335.76(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12521
_cell_measurement_theta_min      2.2910
_cell_measurement_theta_max      43.1880

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.831
_exptl_crystal_F_000             1670
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.077
_exptl_absorpt_coefficient_mu    26.167
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.087
_exptl_absorpt_correction_T_max  0.299
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.819
_oxdiff_exptl_absorpt_empirical_full_max 1.192
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17441
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.301
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8380
_reflns_number_gt                8025
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0308P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00103(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.000(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8380
_refine_ls_number_parameters     390
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.79041(17) 0.90835(12) 0.42885(12) 0.0416(3) Uani 1 1 d . . . . .
Rb2 Rb 0.11754(17) 0.60517(14) 0.41090(13) 0.0471(4) Uani 1 1 d . . . . .
Rb3 Rb 0.75472(19) 0.22858(16) 0.01090(17) 0.0579(5) Uani 1 1 d . . . . .
Rb4 Rb 0.08248(17) 0.83366(14) 0.76398(12) 0.0440(3) Uani 1 1 d . . . . .
Rb5 Rb 0.63238(17) 0.56673(14) 0.59645(13) 0.0470(4) Uani 1 1 d . . . . .
In1 In 0.41959(9) 0.64113(7) 0.90268(7) 0.0186(2) Uani 1 1 d . . . . .
In2 In 0.63040(9) 0.56954(7) 0.20445(7) 0.0186(2) Uani 1 1 d . . . . .
In3 In 0.35653(9) 0.99594(7) 0.48499(7) 0.01775(19) Uani 1 1 d . . . . .
In4 In 0.56316(9) 0.93766(7) 0.75989(7) 0.0185(2) Uani 1 1 d . . . . .
In5 In 0.71228(9) 0.20971(7) 0.63386(7) 0.01918(19) Uani 1 1 d . . . . .
In6 In 0.49010(9) 0.29730(7) 0.33831(7) 0.0184(2) Uani 1 1 d . . . . .
In7 In 0.78081(9) 0.86598(7) 0.05382(7) 0.0180(2) Uani 1 1 d . . . . .
In8 In 0.40629(9) 0.82206(7) 0.19686(7) 0.0193(2) Uani 1 1 d . . . . .
In9 In 0.10802(9) 0.24823(8) 0.46984(7) 0.0195(2) Uani 1 1 d . . . . .
In10 In 0.34036(9) 0.18121(7) 0.76852(7) 0.0198(2) Uani 1 1 d . . . . .
In11 In 0.26823(9) 0.36051(7) 0.05586(7) 0.0181(2) Uani 1 1 d . . . . .
In12 In 0.12601(9) 0.06913(7) 0.18989(7) 0.0179(2) Uani 1 1 d . . . . .
In13 In 0.07476(8) 0.43923(6) 0.76499(6) 0.0181(2) Uani 1 1 d . . . . .
In14 In 0.02200(9) 0.59222(7) 0.04286(7) 0.01937(19) Uani 1 1 d . . . . .
Se1 Se 0.58639(12) 0.13110(10) 0.43621(9) 0.0175(2) Uani 1 1 d . . . . .
Se2 Se 0.87043(12) 0.70762(10) 0.16917(10) 0.0166(2) Uani 1 1 d . . . . .
Se3 Se 0.24722(13) 0.74895(11) 0.01200(10) 0.0198(3) Uani 1 1 d . . . . .
Se4 Se 0.20421(12) 0.90559(10) 0.30362(9) 0.0163(2) Uani 1 1 d . . . . .
Se5 Se 0.66056(12) 0.77024(9) 0.86232(9) 0.0162(2) Uani 1 1 d . . . . .
Se6 Se 0.92949(12) 0.35888(10) 0.57626(9) 0.0160(2) Uani 1 1 d . . . . .
Se7 Se 0.51419(12) 0.48140(10) 0.00854(9) 0.0186(3) Uani 1 1 d . . . . .
Se8 Se 0.61948(13) 0.97138(10) 0.16621(10) 0.0234(3) Uani 1 1 d . . . . .
Se9 Se 0.56445(14) 0.32577(10) 0.74740(11) 0.0283(3) Uani 1 1 d . . . . .
Se10 Se 0.16757(13) 0.08717(10) 0.59325(10) 0.0189(3) Uani 1 1 d . . . . .
Se11 Se 0.88224(14) 0.53301(13) 0.85752(12) 0.0339(4) Uani 1 1 d . . . . .
Se12 Se 0.94633(12) 0.15469(11) 0.30300(10) 0.0235(3) Uani 1 1 d . . . . .
Se13 Se 0.47519(15) 0.67468(11) 0.32167(11) 0.0274(3) Uani 1 1 d . . . . .
Se14 Se 0.32874(14) 0.39670(11) 0.45439(11) 0.0266(3) Uani 1 1 d . . . . .
Se15 Se 0.81151(13) 0.04957(11) 0.72113(11) 0.0297(3) Uani 1 1 d . . . . .
Se16 Se 0.29188(14) 0.57735(11) 0.71448(10) 0.0265(3) Uani 1 1 d . . . . .
Se17 Se 0.00004(13) 0.00004(11) 0.00043(9) 0.0222(3) Uani 1 1 d . . . . .
Se18 Se 0.13372(12) 0.26667(9) 0.86936(9) 0.0174(3) Uani 1 1 d . . . . .
Se19 Se 0.73181(13) 0.41343(11) 0.29802(12) 0.0281(3) Uani 1 1 d . . . . .
Se20 Se 0.37275(12) 0.19662(9) 0.14852(9) 0.0170(2) Uani 1 1 d . . . . .
Se21 Se 0.40100(15) 0.02671(11) 0.88724(10) 0.0257(3) Uani 1 1 d . . . . .
Se22 Se 0.42516(15) 0.83238(10) 0.58391(10) 0.0271(3) Uani 1 1 d . . . . .
Se23 Se 0.07487(15) 0.43524(11) 0.16086(10) 0.0276(3) Uani 1 1 d . . . . .
Cl1 Cl 0.9138(3) 0.7229(3) 0.5474(3) 0.0348(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Rb1 Cl1 3.060(4) . ?
Rb1 Se1 3.5213(19) 1_565 ?
Rb1 Se12 3.597(2) 1_565 ?
Rb1 Se8 3.6301(19) . ?
Rb1 Se13 3.818(2) . ?
Rb1 Se15 3.851(2) 1_565 ?
Rb1 Se22 3.979(2) . ?
Rb1 Se2 4.0748(19) . ?
Rb1 Se10 4.0954(19) 1_665 ?
Rb1 In8 4.2931(16) . ?
Rb1 In3 4.3576(18) . ?
Rb1 Rb5 4.811(2) . ?
Rb2 Cl1 3.057(3) 1_455 ?
Rb2 Se14 3.457(2) . ?
Rb2 Se13 3.522(2) . ?
Rb2 Se23 3.5508(19) . ?
Rb2 Se4 3.942(2) . ?
Rb2 Se2 3.9510(19) 1_455 ?
Rb2 Se6 3.958(2) 1_455 ?
Rb2 Se16 3.972(2) . ?
Rb2 Se22 4.005(2) . ?
Rb2 Se19 4.016(2) 1_455 ?
Rb2 Rb4 5.057(2) . ?
Rb2 Rb1 5.102(2) 1_455 ?
Rb3 Se23 3.824(2) 1_655 ?
Rb3 Se17 3.836(2) 1_655 ?
Rb3 Se8 3.844(3) 1_545 ?
Rb3 Se9 3.868(2) 1_554 ?
Rb3 Se21 3.892(2) 1_554 ?
Rb3 Se18 3.968(2) 1_654 ?
Rb3 Se20 3.968(2) . ?
Rb3 Se7 4.049(2) . ?
Rb3 Se12 4.058(2) . ?
Rb3 Se19 4.095(2) . ?
Rb4 Cl1 3.083(3) 1_455 ?
Rb4 Se3 3.552(2) 1_556 ?
Rb4 Se21 3.616(2) 1_565 ?
Rb4 Se17 3.6277(19) 1_566 ?
Rb4 Se10 3.837(2) 1_565 ?
Rb4 Se15 3.9089(19) 1_465 ?
Rb4 Se16 3.947(2) . ?
Rb4 Se22 3.968(2) . ?
Rb4 Se11 4.098(2) 1_455 ?
Rb4 Se5 4.103(2) 1_455 ?
Rb4 In4 4.3872(18) . ?
Rb4 Rb1 4.915(2) 1_455 ?
Rb5 Cl1 3.075(4) . ?
Rb5 Se14 3.4746(19) . ?
Rb5 Se16 3.548(2) . ?
Rb5 Se9 3.552(2) . ?
Rb5 Se11 3.853(2) . ?
Rb5 Se13 3.921(2) . ?
Rb5 Se5 3.9385(19) . ?
Rb5 Se22 3.996(2) . ?
Rb5 Se6 3.999(2) . ?
Rb5 In6 4.3895(18) . ?
Rb5 Rb4 5.049(2) 1_655 ?
In1 Se16 2.5192(13) . ?
In1 Se3 2.5996(14) 1_556 ?
In1 Se5 2.5999(13) . ?
In1 Se7 2.6129(14) 1_556 ?
In2 Se13 2.5243(14) . ?
In2 Se19 2.5298(15) . ?
In2 Se2 2.6310(13) . ?
In2 Se7 2.6391(13) . ?
In3 Se22 2.5210(15) . ?
In3 Se1 2.5927(14) 1_565 ?
In3 Se10 2.5980(13) 1_565 ?
In3 Se4 2.6124(13) . ?
In4 Se21 2.5413(14) 1_565 ?
In4 Se15 2.5545(15) 1_565 ?
In4 Se22 2.5728(13) . ?
In4 Se5 2.6804(13) . ?
In5 Se15 2.5274(14) . ?
In5 Se9 2.5312(14) . ?
In5 Se6 2.6438(14) . ?
In5 Se1 2.6515(12) . ?
In6 Se14 2.5168(15) . ?
In6 Se19 2.5321(15) . ?
In6 Se20 2.6286(13) . ?
In6 Se1 2.6373(14) . ?
In7 Se8 2.5313(14) . ?
In7 Se17 2.5347(14) 1_665 ?
In7 Se5 2.6327(13) 1_554 ?
In7 Se2 2.6429(12) . ?
In8 Se8 2.5188(15) . ?
In8 Se13 2.5388(16) . ?
In8 Se3 2.6198(13) . ?
In8 Se4 2.6370(14) . ?
In9 Se14 2.5201(15) . ?
In9 Se12 2.5260(13) 1_455 ?
In9 Se10 2.6355(14) . ?
In9 Se6 2.6420(13) 1_455 ?
In10 Se9 2.5271(15) . ?
In10 Se21 2.5397(15) . ?
In10 Se18 2.6445(14) . ?
In10 Se10 2.6503(13) . ?
In11 Se23 2.5131(14) . ?
In11 Se7 2.6150(14) . ?
In11 Se18 2.6151(12) 1_554 ?
In11 Se20 2.6168(12) . ?
In12 Se12 2.5322(15) 1_455 ?
In12 Se17 2.5399(13) . ?
In12 Se20 2.6349(13) . ?
In12 Se4 2.6456(14) 1_545 ?
In13 Se16 2.5358(14) . ?
In13 Se11 2.5424(15) 1_455 ?
In13 Se18 2.6214(14) . ?
In13 Se6 2.6264(12) 1_455 ?
In14 Se11 2.5206(14) 1_454 ?
In14 Se23 2.5394(16) . ?
In14 Se2 2.6388(13) 1_455 ?
In14 Se3 2.6489(14) . ?
Se1 In3 2.5927(14) 1_545 ?
Se1 Rb1 3.5213(19) 1_545 ?
Se2 In14 2.6389(13) 1_655 ?
Se2 Rb2 3.9510(19) 1_655 ?
Se3 In1 2.5997(14) 1_554 ?
Se3 Rb4 3.552(2) 1_554 ?
Se4 In12 2.6456(14) 1_565 ?
Se5 In7 2.6327(13) 1_556 ?
Se5 Rb4 4.103(2) 1_655 ?
Se6 In13 2.6264(12) 1_655 ?
Se6 In9 2.6420(13) 1_655 ?
Se6 Rb2 3.958(2) 1_655 ?
Se7 In1 2.6129(14) 1_554 ?
Se8 Rb3 3.844(3) 1_565 ?
Se9 Rb3 3.868(2) 1_556 ?
Se10 In3 2.5979(13) 1_545 ?
Se10 Rb4 3.837(2) 1_545 ?
Se10 Rb1 4.0954(19) 1_445 ?
Se11 In14 2.5206(14) 1_656 ?
Se11 In13 2.5424(15) 1_655 ?
Se11 Rb4 4.098(2) 1_655 ?
Se12 In9 2.5261(13) 1_655 ?
Se12 In12 2.5321(15) 1_655 ?
Se12 Rb1 3.597(2) 1_545 ?
Se15 In4 2.5545(15) 1_545 ?
Se15 Rb1 3.851(2) 1_545 ?
Se15 Rb4 3.9088(19) 1_645 ?
Se17 In7 2.5347(14) 1_445 ?
Se17 Rb4 3.6277(19) 1_544 ?
Se17 Rb3 3.836(2) 1_455 ?
Se18 In11 2.6152(13) 1_556 ?
Se18 Rb3 3.968(2) 1_456 ?
Se19 Rb2 4.016(2) 1_655 ?
Se21 In4 2.5413(14) 1_545 ?
Se21 Rb4 3.616(2) 1_545 ?
Se21 Rb3 3.892(2) 1_556 ?
Se23 Rb3 3.824(2) 1_455 ?
Cl1 Rb2 3.056(3) 1_655 ?
Cl1 Rb4 3.083(3) 1_655 ?

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
Cl1 Rb1 Se1 148.87(8) . 1_565 ?
Cl1 Rb1 Se12 135.73(8) . 1_565 ?
Se1 Rb1 Se12 63.81(4) 1_565 1_565 ?
Cl1 Rb1 Se8 142.61(8) . . ?
Se1 Rb1 Se8 63.97(4) 1_565 . ?
Se12 Rb1 Se8 60.98(4) 1_565 . ?
Cl1 Rb1 Se13 83.72(7) . . ?
Se1 Rb1 Se13 98.68(4) 1_565 . ?
Se12 Rb1 Se13 130.41(5) 1_565 . ?
Se8 Rb1 Se13 69.60(4) . . ?
Cl1 Rb1 Se15 83.93(7) . 1_565 ?
Se1 Rb1 Se15 68.35(4) 1_565 1_565 ?
Se12 Rb1 Se15 95.58(4) 1_565 1_565 ?
Se8 Rb1 Se15 132.23(5) . 1_565 ?
Se13 Rb1 Se15 121.80(5) . 1_565 ?
Cl1 Rb1 Se22 87.22(7) . . ?
Se1 Rb1 Se22 68.94(4) 1_565 . ?
Se12 Rb1 Se22 132.75(5) 1_565 . ?
Se8 Rb1 Se22 98.96(4) . . ?
Se13 Rb1 Se22 57.22(3) . . ?
Se15 Rb1 Se22 65.55(4) 1_565 . ?
Cl1 Rb1 Se2 78.78(7) . . ?
Se1 Rb1 Se2 130.18(5) 1_565 . ?
Se12 Rb1 Se2 91.76(4) 1_565 . ?
Se8 Rb1 Se2 66.21(3) . . ?
Se13 Rb1 Se2 63.67(3) . . ?
Se15 Rb1 Se2 161.23(5) 1_565 . ?
Se22 Rb1 Se2 120.31(4) . . ?
Cl1 Rb1 Se10 79.85(7) . 1_665 ?
Se1 Rb1 Se10 94.81(4) 1_565 1_665 ?
Se12 Rb1 Se10 64.54(4) 1_565 1_665 ?
Se8 Rb1 Se10 125.44(5) . 1_665 ?
Se13 Rb1 Se10 163.52(5) . 1_665 ?
Se15 Rb1 Se10 55.34(3) 1_565 1_665 ?
Se22 Rb1 Se10 120.35(4) . 1_665 ?
Se2 Rb1 Se10 113.69(4) . 1_665 ?
Cl1 Rb1 In8 118.93(7) . . ?
Se1 Rb1 In8 72.05(3) 1_565 . ?
Se12 Rb1 In8 96.21(4) 1_565 . ?
Se8 Rb1 In8 35.85(3) . . ?
Se13 Rb1 In8 35.88(3) . . ?
Se15 Rb1 In8 127.76(4) 1_565 . ?
Se22 Rb1 In8 69.29(3) . . ?
Se2 Rb1 In8 68.22(3) . . ?
Se10 Rb1 In8 160.41(5) 1_665 . ?
Cl1 Rb1 In3 121.99(8) . . ?
Se1 Rb1 In3 36.51(3) 1_565 . ?
Se12 Rb1 In3 99.14(4) 1_565 . ?
Se8 Rb1 In3 72.36(3) . . ?
Se13 Rb1 In3 68.22(3) . . ?
Se15 Rb1 In3 71.40(3) 1_565 . ?
Se22 Rb1 In3 34.83(2) . . ?
Se2 Rb1 In3 124.41(4) . . ?
Se10 Rb1 In3 120.22(4) 1_665 . ?
In8 Rb1 In3 56.51(2) . . ?
Cl1 Rb1 Rb5 38.47(7) . . ?
Se1 Rb1 Rb5 121.99(5) 1_565 . ?
Se12 Rb1 Rb5 173.96(5) 1_565 . ?
Se8 Rb1 Rb5 122.10(4) . . ?
Se13 Rb1 Rb5 52.52(3) . . ?
Se15 Rb1 Rb5 85.70(4) 1_565 . ?
Se22 Rb1 Rb5 53.06(3) . . ?
Se2 Rb1 Rb5 85.30(4) . . ?
Se10 Rb1 Rb5 111.89(4) 1_665 . ?
In8 Rb1 Rb5 87.60(3) . . ?
In3 Rb1 Rb5 86.86(4) . . ?
Cl1 Rb2 Se14 135.08(8) 1_455 . ?
Cl1 Rb2 Se13 136.05(8) 1_455 . ?
Se14 Rb2 Se13 68.52(4) . . ?
Cl1 Rb2 Se23 135.87(8) 1_455 . ?
Se14 Rb2 Se23 73.71(4) . . ?
Se13 Rb2 Se23 80.06(5) . . ?
Cl1 Rb2 Se4 80.81(8) 1_455 . ?
Se14 Rb2 Se4 133.38(5) . . ?
Se13 Rb2 Se4 65.03(4) . . ?
Se23 Rb2 Se4 101.46(5) . . ?
Cl1 Rb2 Se2 80.87(7) 1_455 1_455 ?
Se14 Rb2 Se2 138.74(5) . 1_455 ?
Se13 Rb2 Se2 101.05(5) . 1_455 ?
Se23 Rb2 Se2 65.10(4) . 1_455 ?
Se4 Rb2 Se2 57.31(3) . 1_455 ?
Cl1 Rb2 Se6 78.42(8) 1_455 1_455 ?
Se14 Rb2 Se6 65.25(4) . 1_455 ?
Se13 Rb2 Se6 133.36(5) . 1_455 ?
Se23 Rb2 Se6 92.64(5) . 1_455 ?
Se4 Rb2 Se6 159.19(5) . 1_455 ?
Se2 Rb2 Se6 117.46(5) 1_455 1_455 ?
Cl1 Rb2 Se16 78.87(7) 1_455 . ?
Se14 Rb2 Se16 61.55(4) . . ?
Se13 Rb2 Se16 90.67(4) . . ?
Se23 Rb2 Se16 134.49(5) . . ?
Se4 Rb2 Se16 114.71(5) . . ?
Se2 Rb2 Se16 159.30(5) 1_455 . ?
Se6 Rb2 Se16 62.25(3) 1_455 . ?
Cl1 Rb2 Se22 80.92(7) 1_455 . ?
Se14 Rb2 Se22 91.70(4) . . ?
Se13 Rb2 Se22 59.10(4) . . ?
Se23 Rb2 Se22 139.10(5) . . ?
Se4 Rb2 Se22 61.28(3) . . ?
Se2 Rb2 Se22 117.80(5) 1_455 . ?
Se6 Rb2 Se22 116.02(5) 1_455 . ?
Se16 Rb2 Se22 54.56(3) . . ?
Cl1 Rb2 Se19 82.40(7) 1_455 1_455 ?
Se14 Rb2 Se19 98.58(5) . 1_455 ?
Se13 Rb2 Se19 137.31(5) . 1_455 ?
Se23 Rb2 Se19 57.30(4) . 1_455 ?
Se4 Rb2 Se19 117.97(5) . 1_455 ?
Se2 Rb2 Se19 61.23(3) 1_455 1_455 ?
Se6 Rb2 Se19 57.93(3) 1_455 1_455 ?
Se16 Rb2 Se19 119.65(5) . 1_455 ?
Se22 Rb2 Se19 163.17(5) . 1_455 ?
Cl1 Rb2 Rb4 34.73(6) 1_455 . ?
Se14 Rb2 Rb4 111.65(4) . . ?
Se13 Rb2 Rb4 109.40(5) . . ?
Se23 Rb2 Rb4 170.20(5) . . ?
Se4 Rb2 Rb4 80.96(4) . . ?
Se2 Rb2 Rb4 109.45(4) 1_455 . ?
Se6 Rb2 Rb4 82.69(4) 1_455 . ?
Se16 Rb2 Rb4 50.10(3) . . ?
Se22 Rb2 Rb4 50.31(3) . . ?
Se19 Rb2 Rb4 113.11(4) 1_455 . ?
Cl1 Rb2 Rb1 33.50(7) 1_455 1_455 ?
Se14 Rb2 Rb1 168.45(5) . 1_455 ?
Se13 Rb2 Rb1 118.08(5) . 1_455 ?
Se23 Rb2 Rb1 115.92(4) . 1_455 ?
Se4 Rb2 Rb1 53.41(3) . 1_455 ?
Se2 Rb2 Rb1 51.61(3) 1_455 1_455 ?
Se6 Rb2 Rb1 106.60(4) 1_455 1_455 ?
Se16 Rb2 Rb1 107.79(4) . 1_455 ?
Se22 Rb2 Rb1 84.63(4) . 1_455 ?
Se19 Rb2 Rb1 82.68(4) 1_455 1_455 ?
Rb4 Rb2 Rb1 57.87(3) . 1_455 ?
Se23 Rb3 Se17 91.07(4) 1_655 1_655 ?
Se23 Rb3 Se8 115.55(6) 1_655 1_545 ?
Se17 Rb3 Se8 65.23(4) 1_655 1_545 ?
Se23 Rb3 Se9 116.25(6) 1_655 1_554 ?
Se17 Rb3 Se9 122.10(6) 1_655 1_554 ?
Se8 Rb3 Se9 127.33(5) 1_545 1_554 ?
Se23 Rb3 Se21 173.11(6) 1_655 1_554 ?
Se17 Rb3 Se21 92.99(5) 1_655 1_554 ?
Se8 Rb3 Se21 61.51(4) 1_545 1_554 ?
Se9 Rb3 Se21 65.94(4) 1_554 1_554 ?
Se23 Rb3 Se18 63.84(4) 1_655 1_654 ?
Se17 Rb3 Se18 57.86(3) 1_655 1_654 ?
Se8 Rb3 Se18 122.94(5) 1_545 1_654 ?
Se9 Rb3 Se18 88.46(5) 1_554 1_654 ?
Se21 Rb3 Se18 123.05(5) 1_554 1_654 ?
Se23 Rb3 Se20 116.11(5) 1_655 . ?
Se17 Rb3 Se20 123.47(6) 1_655 . ?
Se8 Rb3 Se20 58.43(4) 1_545 . ?
Se9 Rb3 Se20 90.35(4) 1_554 . ?
Se21 Rb3 Se20 57.01(3) 1_554 . ?
Se18 Rb3 Se20 178.60(6) 1_654 . ?
Se23 Rb3 Se7 87.30(5) 1_655 . ?
Se17 Rb3 Se7 176.13(6) 1_655 . ?
Se8 Rb3 Se7 118.63(5) 1_545 . ?
Se9 Rb3 Se7 55.88(4) 1_554 . ?
Se21 Rb3 Se7 88.98(4) 1_554 . ?
Se18 Rb3 Se7 118.30(5) 1_654 . ?
Se20 Rb3 Se7 60.36(3) . . ?
Se23 Rb3 Se12 60.51(4) 1_655 . ?
Se17 Rb3 Se12 63.36(4) 1_655 . ?
Se8 Rb3 Se12 55.21(4) 1_545 . ?
Se9 Rb3 Se12 174.33(6) 1_554 . ?
Se21 Rb3 Se12 116.69(5) 1_554 . ?
Se18 Rb3 Se12 93.81(4) 1_654 . ?
Se20 Rb3 Se12 87.31(5) . . ?
Se7 Rb3 Se12 118.58(5) . . ?
Se23 Rb3 Se19 54.78(4) 1_655 . ?
Se17 Rb3 Se19 121.04(5) 1_655 . ?
Se8 Rb3 Se19 86.59(5) 1_545 . ?
Se9 Rb3 Se19 116.27(5) 1_554 . ?
Se21 Rb3 Se19 118.34(5) 1_554 . ?
Se18 Rb3 Se19 118.61(5) 1_654 . ?
Se20 Rb3 Se19 61.33(4) . . ?
Se7 Rb3 Se19 60.57(4) . . ?
Se12 Rb3 Se19 58.11(3) . . ?
Cl1 Rb4 Se3 137.82(8) 1_455 1_556 ?
Cl1 Rb4 Se21 145.85(9) 1_455 1_565 ?
Se3 Rb4 Se21 65.86(4) 1_556 1_565 ?
Cl1 Rb4 Se17 136.89(8) 1_455 1_566 ?
Se3 Rb4 Se17 69.13(4) 1_556 1_566 ?
Se21 Rb4 Se17 66.87(4) 1_565 1_566 ?
Cl1 Rb4 Se10 83.91(8) 1_455 1_565 ?
Se3 Rb4 Se10 134.22(5) 1_556 1_565 ?
Se21 Rb4 Se10 68.36(4) 1_565 1_565 ?
Se17 Rb4 Se10 93.30(5) 1_566 1_565 ?
Cl1 Rb4 Se15 82.65(7) 1_455 1_465 ?
Se3 Rb4 Se15 129.65(5) 1_556 1_465 ?
Se21 Rb4 Se15 97.50(5) 1_565 1_465 ?
Se17 Rb4 Se15 60.78(4) 1_566 1_465 ?
Se10 Rb4 Se15 57.00(3) 1_565 1_465 ?
Cl1 Rb4 Se16 78.99(7) 1_455 . ?
Se3 Rb4 Se16 67.29(4) 1_556 . ?
Se21 Rb4 Se16 96.87(4) 1_565 . ?
Se17 Rb4 Se16 136.36(5) 1_566 . ?
Se10 Rb4 Se16 118.96(5) 1_565 . ?
Se15 Rb4 Se16 161.57(5) 1_465 . ?
Cl1 Rb4 Se22 81.23(7) 1_455 . ?
Se3 Rb4 Se22 98.29(4) 1_556 . ?
Se21 Rb4 Se22 69.28(4) 1_565 . ?
Se17 Rb4 Se22 135.73(5) 1_566 . ?
Se10 Rb4 Se22 64.67(4) 1_565 . ?
Se15 Rb4 Se22 120.62(5) 1_465 . ?
Se16 Rb4 Se22 55.03(3) . . ?
Cl1 Rb4 Se11 77.24(8) 1_455 1_455 ?
Se3 Rb4 Se11 65.54(4) 1_556 1_455 ?
Se21 Rb4 Se11 131.39(5) 1_565 1_455 ?
Se17 Rb4 Se11 96.35(4) 1_566 1_455 ?
Se10 Rb4 Se11 160.22(5) 1_565 1_455 ?
Se15 Rb4 Se11 113.83(5) 1_465 1_455 ?
Se16 Rb4 Se11 63.38(3) . 1_455 ?
Se22 Rb4 Se11 117.38(5) . 1_455 ?
Cl1 Rb4 Se5 80.21(7) 1_455 1_455 ?
Se3 Rb4 Se5 93.28(4) 1_556 1_455 ?
Se21 Rb4 Se5 129.37(5) 1_565 1_455 ?
Se17 Rb4 Se5 62.57(3) 1_566 1_455 ?
Se10 Rb4 Se5 116.27(5) 1_565 1_455 ?
Se15 Rb4 Se5 59.92(3) 1_465 1_455 ?
Se16 Rb4 Se5 117.61(5) . 1_455 ?
Se22 Rb4 Se5 161.15(5) . 1_455 ?
Se11 Rb4 Se5 54.83(3) 1_455 1_455 ?
Cl1 Rb4 In4 116.56(7) 1_455 . ?
Se3 Rb4 In4 73.95(3) 1_556 . ?
Se21 Rb4 In4 35.39(3) 1_565 . ?
Se17 Rb4 In4 102.01(4) 1_566 . ?
Se10 Rb4 In4 68.86(3) 1_565 . ?
Se15 Rb4 In4 120.14(4) 1_465 . ?
Se16 Rb4 In4 68.03(3) . . ?
Se22 Rb4 In4 35.42(2) . . ?
Se11 Rb4 In4 125.33(4) 1_455 . ?
Se5 Rb4 In4 163.22(4) 1_455 . ?
Cl1 Rb4 Rb1 36.71(7) 1_455 1_455 ?
Se3 Rb4 Rb1 171.40(5) 1_556 1_455 ?
Se21 Rb4 Rb1 122.40(5) 1_565 1_455 ?
Se17 Rb4 Rb1 110.83(4) 1_566 1_455 ?
Se10 Rb4 Rb1 54.12(3) 1_565 1_455 ?
Se15 Rb4 Rb1 50.18(3) 1_465 1_455 ?
Se16 Rb4 Rb1 111.88(4) . 1_455 ?
Se22 Rb4 Rb1 87.57(4) . 1_455 ?
Se11 Rb4 Rb1 106.19(4) 1_455 1_455 ?
Se5 Rb4 Rb1 79.48(3) 1_455 1_455 ?
In4 Rb4 Rb1 114.03(4) . 1_455 ?
Cl1 Rb5 Se14 139.07(8) . . ?
Cl1 Rb5 Se16 139.95(8) . . ?
Se14 Rb5 Se16 66.03(4) . . ?
Cl1 Rb5 Se9 134.32(8) . . ?
Se14 Rb5 Se9 74.04(5) . . ?
Se16 Rb5 Se9 73.58(5) . . ?
Cl1 Rb5 Se11 81.30(7) . . ?
Se14 Rb5 Se11 133.02(6) . . ?
Se16 Rb5 Se11 99.61(5) . . ?
Se9 Rb5 Se11 59.00(4) . . ?
Cl1 Rb5 Se13 81.79(7) . . ?
Se14 Rb5 Se13 63.85(4) . . ?
Se16 Rb5 Se13 91.12(4) . . ?
Se9 Rb5 Se13 137.80(6) . . ?
Se11 Rb5 Se13 162.73(6) . . ?
Cl1 Rb5 Se5 83.04(7) . . ?
Se14 Rb5 Se5 130.98(5) . . ?
Se16 Rb5 Se5 64.95(4) . . ?
Se9 Rb5 Se5 92.84(5) . . ?
Se11 Rb5 Se5 57.96(3) . . ?
Se13 Rb5 Se5 116.33(5) . . ?
Cl1 Rb5 Se22 86.70(7) . . ?
Se14 Rb5 Se22 91.59(4) . . ?
Se16 Rb5 Se22 57.60(4) . . ?
Se9 Rb5 Se22 130.59(5) . . ?
Se11 Rb5 Se22 119.08(5) . . ?
Se13 Rb5 Se22 56.30(3) . . ?
Se5 Rb5 Se22 61.38(3) . . ?
Cl1 Rb5 Se6 77.55(7) . . ?
Se14 Rb5 Se6 98.48(5) . . ?
Se16 Rb5 Se6 138.11(6) . . ?
Se9 Rb5 Se6 64.64(4) . . ?
Se11 Rb5 Se6 61.58(3) . . ?
Se13 Rb5 Se6 117.69(5) . . ?
Se5 Rb5 Se6 118.42(4) . . ?
Se22 Rb5 Se6 164.02(5) . . ?
Cl1 Rb5 In6 112.73(7) . . ?
Se14 Rb5 In6 34.94(3) . . ?
Se16 Rb5 In6 100.34(4) . . ?
Se9 Rb5 In6 76.74(4) . . ?
Se11 Rb5 In6 122.94(5) . . ?
Se13 Rb5 In6 67.50(3) . . ?
Se5 Rb5 In6 164.21(5) . . ?
Se22 Rb5 In6 116.80(4) . . ?
Se6 Rb5 In6 68.05(3) . . ?
Cl1 Rb5 Rb1 38.25(6) . . ?
Se14 Rb5 Rb1 114.43(5) . . ?
Se16 Rb5 Rb1 110.33(5) . . ?
Se9 Rb5 Rb1 171.45(5) . . ?
Se11 Rb5 Rb1 112.49(4) . . ?
Se13 Rb5 Rb1 50.61(3) . . ?
Se5 Rb5 Rb1 82.37(4) . . ?
Se22 Rb5 Rb1 52.72(3) . . ?
Se6 Rb5 Rb1 111.47(4) . . ?
In6 Rb5 Rb1 109.36(4) . . ?
Cl1 Rb5 Rb4 34.98(6) . 1_655 ?
Se14 Rb5 Rb4 173.74(5) . 1_655 ?
Se16 Rb5 Rb4 117.28(4) . 1_655 ?
Se9 Rb5 Rb4 111.75(5) . 1_655 ?
Se11 Rb5 Rb4 52.76(4) . 1_655 ?
Se13 Rb5 Rb4 110.22(4) . 1_655 ?
Se5 Rb5 Rb4 52.57(3) . 1_655 ?
Se22 Rb5 Rb4 86.28(4) . 1_655 ?
Se6 Rb5 Rb4 82.39(4) . 1_655 ?
In6 Rb5 Rb4 142.37(4) . 1_655 ?
Rb1 Rb5 Rb4 59.74(3) . 1_655 ?
Se16 In1 Se3 109.01(5) . 1_556 ?
Se16 In1 Se5 103.97(5) . . ?
Se3 In1 Se5 111.74(5) 1_556 . ?
Se16 In1 Se7 113.62(5) . 1_556 ?
Se3 In1 Se7 113.58(5) 1_556 1_556 ?
Se5 In1 Se7 104.47(4) . 1_556 ?
Se13 In2 Se19 114.20(6) . . ?
Se13 In2 Se2 107.91(5) . . ?
Se19 In2 Se2 103.65(5) . . ?
Se13 In2 Se7 118.74(5) . . ?
Se19 In2 Se7 105.23(5) . . ?
Se2 In2 Se7 105.81(5) . . ?
Se22 In3 Se1 112.89(5) . 1_565 ?
Se22 In3 Se10 109.30(5) . 1_565 ?
Se1 In3 Se10 115.45(5) 1_565 1_565 ?
Se22 In3 Se4 104.17(5) . . ?
Se1 In3 Se4 109.32(5) 1_565 . ?
Se10 In3 Se4 104.80(4) 1_565 . ?
Se22 In3 Rb1 64.34(4) . . ?
Se1 In3 Rb1 53.91(4) 1_565 . ?
Se10 In3 Rb1 155.32(4) 1_565 . ?
Se4 In3 Rb1 99.87(4) . . ?
Se21 In4 Se15 118.68(5) 1_565 1_565 ?
Se21 In4 Se22 115.31(5) 1_565 . ?
Se15 In4 Se22 111.56(6) 1_565 . ?
Se21 In4 Se5 107.61(5) 1_565 . ?
Se15 In4 Se5 99.77(4) 1_565 . ?
Se22 In4 Se5 100.88(5) . . ?
Se21 In4 Rb4 55.51(4) 1_565 . ?
Se15 In4 Rb4 160.64(5) 1_565 . ?
Se22 In4 Rb4 63.35(4) . . ?
Se5 In4 Rb4 99.56(4) . . ?
Se15 In5 Se9 118.22(6) . . ?
Se15 In5 Se6 111.50(5) . . ?
Se9 In5 Se6 103.15(5) . . ?
Se15 In5 Se1 106.48(5) . . ?
Se9 In5 Se1 116.13(5) . . ?
Se6 In5 Se1 99.78(4) . . ?
Se14 In6 Se19 115.25(5) . . ?
Se14 In6 Se20 118.50(5) . . ?
Se19 In6 Se20 105.72(5) . . ?
Se14 In6 Se1 112.65(5) . . ?
Se19 In6 Se1 101.50(5) . . ?
Se20 In6 Se1 101.01(4) . . ?
Se14 In6 Rb5 52.24(4) . . ?
Se19 In6 Rb5 69.42(4) . . ?
Se20 In6 Rb5 159.21(4) . . ?
Se1 In6 Rb5 99.78(4) . . ?
Se8 In7 Se17 109.59(5) . 1_665 ?
Se8 In7 Se5 116.98(5) . 1_554 ?
Se17 In7 Se5 102.66(4) 1_665 1_554 ?
Se8 In7 Se2 109.45(5) . . ?
Se17 In7 Se2 111.13(5) 1_665 . ?
Se5 In7 Se2 106.84(4) 1_554 . ?
Se8 In8 Se13 114.50(5) . . ?
Se8 In8 Se3 111.51(5) . . ?
Se13 In8 Se3 116.24(5) . . ?
Se8 In8 Se4 111.12(5) . . ?
Se13 In8 Se4 102.16(5) . . ?
Se3 In8 Se4 99.75(4) . . ?
Se8 In8 Rb1 57.57(4) . . ?
Se13 In8 Rb1 61.81(4) . . ?
Se3 In8 Rb1 159.01(4) . . ?
Se4 In8 Rb1 101.03(4) . . ?
Se14 In9 Se12 122.24(6) . 1_455 ?
Se14 In9 Se10 113.78(5) . . ?
Se12 In9 Se10 106.22(5) 1_455 . ?
Se14 In9 Se6 102.27(5) . 1_455 ?
Se12 In9 Se6 104.05(5) 1_455 1_455 ?
Se10 In9 Se6 106.79(4) . 1_455 ?
Se9 In10 Se21 112.92(5) . . ?
Se9 In10 Se18 112.11(5) . . ?
Se21 In10 Se18 104.21(5) . . ?
Se9 In10 Se10 120.54(5) . . ?
Se21 In10 Se10 107.69(5) . . ?
Se18 In10 Se10 97.23(4) . . ?
Se23 In11 Se7 123.99(5) . . ?
Se23 In11 Se18 106.96(5) . 1_554 ?
Se7 In11 Se18 106.65(5) . 1_554 ?
Se23 In11 Se20 113.14(5) . . ?
Se7 In11 Se20 100.81(4) . . ?
Se18 In11 Se20 103.39(4) 1_554 . ?
Se12 In12 Se17 109.81(5) 1_455 . ?
Se12 In12 Se20 118.23(5) 1_455 . ?
Se17 In12 Se20 104.06(5) . . ?
Se12 In12 Se4 105.36(5) 1_455 1_545 ?
Se17 In12 Se4 112.40(5) . 1_545 ?
Se20 In12 Se4 107.14(5) . 1_545 ?
Se16 In13 Se11 112.74(5) . 1_455 ?
Se16 In13 Se18 117.93(5) . . ?
Se11 In13 Se18 111.04(6) 1_455 . ?
Se16 In13 Se6 105.13(5) . 1_455 ?
Se11 In13 Se6 102.14(5) 1_455 1_455 ?
Se18 In13 Se6 106.18(4) . 1_455 ?
Se11 In14 Se23 115.72(6) 1_454 . ?
Se11 In14 Se2 111.70(5) 1_454 1_455 ?
Se23 In14 Se2 102.89(5) . 1_455 ?
Se11 In14 Se3 107.38(5) 1_454 . ?
Se23 In14 Se3 117.88(5) . . ?
Se2 In14 Se3 100.03(4) 1_455 . ?
In3 Se1 In6 107.85(5) 1_545 . ?
In3 Se1 In5 101.92(5) 1_545 . ?
In6 Se1 In5 107.70(4) . . ?
In3 Se1 Rb1 89.58(5) 1_545 1_545 ?
In6 Se1 Rb1 149.18(5) . 1_545 ?
In5 Se1 Rb1 92.65(4) . 1_545 ?
In2 Se2 In14 105.74(5) . 1_655 ?
In2 Se2 In7 106.77(4) . . ?
In14 Se2 In7 107.96(5) 1_655 . ?
In2 Se2 Rb2 93.78(4) . 1_655 ?
In14 Se2 Rb2 83.59(4) 1_655 1_655 ?
In7 Se2 Rb2 152.04(5) . 1_655 ?
In2 Se2 Rb1 88.34(4) . . ?
In14 Se2 Rb1 158.25(5) 1_655 . ?
In7 Se2 Rb1 82.83(4) . . ?
Rb2 Se2 Rb1 78.93(4) 1_655 . ?
In1 Se3 In8 104.50(5) 1_554 . ?
In1 Se3 In14 103.21(5) 1_554 . ?
In8 Se3 In14 111.90(5) . . ?
In1 Se3 Rb4 91.05(5) 1_554 1_554 ?
In8 Se3 Rb4 143.70(6) . 1_554 ?
In14 Se3 Rb4 95.59(4) . 1_554 ?
In3 Se4 In8 102.56(5) . . ?
In3 Se4 In12 107.46(5) . 1_565 ?
In8 Se4 In12 106.83(5) . 1_565 ?
In3 Se4 Rb2 95.23(4) . . ?
In8 Se4 Rb2 84.48(4) . . ?
In12 Se4 Rb2 151.25(5) 1_565 . ?
In1 Se5 In7 106.16(5) . 1_556 ?
In1 Se5 In4 104.39(4) . . ?
In7 Se5 In4 103.34(4) 1_556 . ?
In1 Se5 Rb5 83.32(4) . . ?
In7 Se5 Rb5 155.45(5) 1_556 . ?
In4 Se5 Rb5 95.84(4) . . ?
In1 Se5 Rb4 154.08(5) . 1_655 ?
In7 Se5 Rb4 85.31(4) 1_556 1_655 ?
In4 Se5 Rb4 95.10(4) . 1_655 ?
Rb5 Se5 Rb4 77.77(4) . 1_655 ?
In13 Se6 In9 107.00(4) 1_655 1_655 ?
In13 Se6 In5 103.67(5) 1_655 . ?
In9 Se6 In5 106.94(5) 1_655 . ?
In13 Se6 Rb2 93.79(4) 1_655 1_655 ?
In9 Se6 Rb2 81.79(4) 1_655 1_655 ?
In5 Se6 Rb2 156.81(5) . 1_655 ?
In13 Se6 Rb5 93.00(4) 1_655 . ?
In9 Se6 Rb5 153.63(5) 1_655 . ?
In5 Se6 Rb5 84.04(4) . . ?
Rb2 Se6 Rb5 79.85(4) 1_655 . ?
In1 Se7 In11 103.08(5) 1_554 . ?
In1 Se7 In2 106.98(5) 1_554 . ?
In11 Se7 In2 102.02(5) . . ?
In1 Se7 Rb3 148.25(5) 1_554 . ?
In11 Se7 Rb3 95.18(5) . . ?
In2 Se7 Rb3 94.08(4) . . ?
In8 Se8 In7 102.63(5) . . ?
In8 Se8 Rb1 86.58(5) . . ?
In7 Se8 Rb1 94.11(5) . . ?
In8 Se8 Rb3 146.93(5) . 1_565 ?
In7 Se8 Rb3 87.66(5) . 1_565 ?
Rb1 Se8 Rb3 124.41(5) . 1_565 ?
In10 Se9 In5 99.77(5) . . ?
In10 Se9 Rb5 135.04(6) . . ?
In5 Se9 Rb5 95.62(5) . . ?
In10 Se9 Rb3 88.45(5) . 1_556 ?
In5 Se9 Rb3 88.84(5) . 1_556 ?
Rb5 Se9 Rb3 134.05(6) . 1_556 ?
In3 Se10 In9 103.02(5) 1_545 . ?
In3 Se10 In10 101.00(4) 1_545 . ?
In9 Se10 In10 107.34(4) . . ?
In3 Se10 Rb4 92.56(4) 1_545 1_545 ?
In9 Se10 Rb4 156.75(5) . 1_545 ?
In10 Se10 Rb4 86.07(4) . 1_545 ?
In3 Se10 Rb1 96.85(4) 1_545 1_445 ?
In9 Se10 Rb1 84.50(4) . 1_445 ?
In10 Se10 Rb1 155.55(5) . 1_445 ?
Rb4 Se10 Rb1 76.50(4) 1_545 1_445 ?
In14 Se11 In13 99.97(5) 1_656 1_655 ?
In14 Se11 Rb5 155.88(6) 1_656 . ?
In13 Se11 Rb5 97.87(5) 1_655 . ?
In14 Se11 Rb4 85.34(5) 1_656 1_655 ?
In13 Se11 Rb4 89.22(5) 1_655 1_655 ?
Rb5 Se11 Rb4 78.78(4) . 1_655 ?
In9 Se12 In12 103.72(5) 1_655 1_655 ?
In9 Se12 Rb1 97.36(5) 1_655 1_545 ?
In12 Se12 Rb1 98.24(5) 1_655 1_545 ?
In9 Se12 Rb3 140.51(6) 1_655 . ?
In12 Se12 Rb3 85.91(4) 1_655 . ?
Rb1 Se12 Rb3 119.39(5) 1_545 . ?
In2 Se13 In8 102.55(5) . . ?
In2 Se13 Rb2 132.91(6) . . ?
In8 Se13 Rb2 95.25(5) . . ?
In2 Se13 Rb1 95.82(5) . . ?
In8 Se13 Rb1 82.31(5) . . ?
Rb2 Se13 Rb1 129.87(5) . . ?
In2 Se13 Rb5 93.40(4) . . ?
In8 Se13 Rb5 154.93(6) . . ?
Rb2 Se13 Rb5 87.62(4) . . ?
Rb1 Se13 Rb5 76.87(4) . . ?
In6 Se14 In9 102.75(5) . . ?
In6 Se14 Rb2 134.42(6) . . ?
In9 Se14 Rb2 94.46(5) . . ?
In6 Se14 Rb5 92.82(5) . . ?
In9 Se14 Rb5 145.47(6) . . ?
Rb2 Se14 Rb5 96.23(5) . . ?
In5 Se15 In4 98.01(5) . 1_545 ?
In5 Se15 Rb1 87.28(5) . 1_545 ?
In4 Se15 Rb1 92.36(5) 1_545 1_545 ?
In5 Se15 Rb4 155.83(6) . 1_645 ?
In4 Se15 Rb4 102.04(5) 1_545 1_645 ?
Rb1 Se15 Rb4 78.60(4) 1_545 1_645 ?
In1 Se16 In13 100.60(5) . . ?
In1 Se16 Rb5 93.05(5) . . ?
In13 Se16 Rb5 137.10(6) . . ?
In1 Se16 Rb4 83.62(4) . . ?
In13 Se16 Rb4 92.76(5) . . ?
Rb5 Se16 Rb4 129.32(5) . . ?
In1 Se16 Rb2 157.46(6) . . ?
In13 Se16 Rb2 94.92(4) . . ?
Rb5 Se16 Rb2 86.47(4) . . ?
Rb4 Se16 Rb2 79.37(4) . . ?
In7 Se17 In12 100.18(5) 1_445 . ?
In7 Se17 Rb4 97.53(5) 1_445 1_544 ?
In12 Se17 Rb4 136.91(5) . 1_544 ?
In7 Se17 Rb3 87.79(5) 1_445 1_455 ?
In12 Se17 Rb3 90.72(5) . 1_455 ?
Rb4 Se17 Rb3 129.05(5) 1_544 1_455 ?
In11 Se18 In13 102.09(4) 1_556 . ?
In11 Se18 In10 105.18(4) 1_556 . ?
In13 Se18 In10 107.85(5) . . ?
In11 Se18 Rb3 88.66(4) 1_556 1_456 ?
In13 Se18 Rb3 94.07(4) . 1_456 ?
In10 Se18 Rb3 150.51(5) . 1_456 ?
In2 Se19 In6 99.54(5) . . ?
In2 Se19 Rb2 93.88(5) . 1_655 ?
In6 Se19 Rb2 148.89(6) . 1_655 ?
In2 Se19 Rb3 94.73(5) . . ?
In6 Se19 Rb3 93.08(5) . . ?
Rb2 Se19 Rb3 113.73(5) 1_655 . ?
In11 Se20 In6 100.59(4) . . ?
In11 Se20 In12 101.44(5) . . ?
In6 Se20 In12 106.23(5) . . ?
In11 Se20 Rb3 97.06(5) . . ?
In6 Se20 Rb3 94.52(5) . . ?
In12 Se20 Rb3 148.92(5) . . ?
In10 Se21 In4 98.48(5) . 1_545 ?
In10 Se21 Rb4 92.57(5) . 1_545 ?
In4 Se21 Rb4 89.10(5) 1_545 1_545 ?
In10 Se21 Rb3 87.74(5) . 1_556 ?
In4 Se21 Rb3 88.34(5) 1_545 1_556 ?
Rb4 Se21 Rb3 177.44(5) 1_545 1_556 ?
In3 Se22 In4 99.10(5) . . ?
In3 Se22 Rb4 90.75(5) . . ?
In4 Se22 Rb4 81.23(4) . . ?
In3 Se22 Rb1 80.83(5) . . ?
In4 Se22 Rb1 89.21(5) . . ?
Rb4 Se22 Rb1 166.15(5) . . ?
In3 Se22 Rb5 150.38(6) . . ?
In4 Se22 Rb5 96.29(4) . . ?
Rb4 Se22 Rb5 116.61(5) . . ?
Rb1 Se22 Rb5 74.21(4) . . ?
In3 Se22 Rb2 95.23(4) . . ?
In4 Se22 Rb2 155.44(6) . . ?
Rb4 Se22 Rb2 78.73(4) . . ?
Rb1 Se22 Rb2 112.81(4) . . ?
Rb5 Se22 Rb2 80.33(4) . . ?
In11 Se23 In14 100.10(5) . . ?
In11 Se23 Rb2 129.64(6) . . ?
In14 Se23 Rb2 93.78(5) . . ?
In11 Se23 Rb3 93.45(5) . 1_455 ?
In14 Se23 Rb3 92.89(5) . 1_455 ?
Rb2 Se23 Rb3 134.12(6) . 1_455 ?
Rb2 Cl1 Rb1 113.04(11) 1_655 . ?
Rb2 Cl1 Rb5 112.79(11) 1_655 . ?
Rb1 Cl1 Rb5 103.29(10) . . ?
Rb2 Cl1 Rb4 110.89(10) 1_655 1_655 ?
Rb1 Cl1 Rb4 106.26(10) . 1_655 ?
Rb5 Cl1 Rb4 110.14(11) . 1_655 ?

_refine_diff_density_max         1.091
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.242

_shelxl_version_number           2013-2

