 
data_BOB_480_CsInSb24Icent_0m_a
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Cs8 In27 Sb19' 
_chemical_formula_weight          6476.67

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'In'  'In'  -0.7276   1.3100
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sb'  'Sb'  -0.5866   1.5461
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cs'  'Cs'  -0.3680   2.1192
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       cubic
_space_group_IT_number            206
_space_group_name_H-M_alt         'I a -3'
_space_group_name_Hall            '-I 2b 2c 3'
 
_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+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 'z, x, y'
 'z+1/2, -x+1/2, -y'
 '-z+1/2, -x, y+1/2'
 '-z, x+1/2, -y+1/2'
 'y, z, x'
 '-y, z+1/2, -x+1/2'
 'y+1/2, -z+1/2, -x'
 '-y+1/2, -z, x+1/2'
 'x+1/2, y+1/2, z+1/2'
 '-x+1, -y+1/2, z+1'
 '-x+1/2, y+1, -z+1'
 'x+1, -y+1, -z+1/2'
 'z+1/2, x+1/2, y+1/2'
 'z+1, -x+1, -y+1/2'
 '-z+1, -x+1/2, y+1'
 '-z+1/2, x+1, -y+1'
 'y+1/2, z+1/2, x+1/2'
 '-y+1/2, z+1, -x+1'
 'y+1, -z+1, -x+1/2'
 '-y+1, -z+1/2, x+1'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
 '-z, -x, -y'
 '-z-1/2, x-1/2, y'
 'z-1/2, x, -y-1/2'
 'z, -x-1/2, y-1/2'
 '-y, -z, -x'
 'y, -z-1/2, x-1/2'
 '-y-1/2, z-1/2, x'
 'y-1/2, z, -x-1/2'
 '-x+1/2, -y+1/2, -z+1/2'
 'x, y+1/2, -z'
 'x+1/2, -y, z'
 '-x, y, z+1/2'
 '-z+1/2, -x+1/2, -y+1/2'
 '-z, x, y+1/2'
 'z, x+1/2, -y'
 'z+1/2, -x, y'
 '-y+1/2, -z+1/2, -x+1/2'
 'y+1/2, -z, x'
 '-y, z, x+1/2'
 'y, z+1/2, -x'
 
_cell_length_a                    24.4620(8)
_cell_length_b                    24.4620(8)
_cell_length_c                    24.4620(8)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      14637.8(14)
_cell_formula_units_Z             8
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     51572
_cell_measurement_theta_min       3.33
_cell_measurement_theta_max       30.49
 
_exptl_crystal_description        block
_exptl_crystal_colour             black
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_density_diffrn     5.878          
_exptl_crystal_F_000              21856
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.160
_exptl_crystal_size_mid           0.124
_exptl_crystal_size_min           0.076
_exptl_absorpt_coefficient_mu     19.108
_shelx_estimated_absorpt_T_min    0.150
_shelx_estimated_absorpt_T_max    0.325
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.4388
_exptl_absorpt_correction_T_max   0.7461
_exptl_absorpt_process_details    'SADABS 2016/2 (Sheldrick, 2016)'
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'Micro-source'
_diffrn_measurement_device_type    'Bruker Photon100 CMOS'
_diffrn_measurement_method        'profile scans from /w and /p scans'
_diffrn_reflns_number             51572
_diffrn_reflns_av_unetI/netI      0.0177
_diffrn_reflns_av_R_equivalents   0.0297
_diffrn_reflns_limit_h_min        -34
_diffrn_reflns_limit_h_max        22
_diffrn_reflns_limit_k_min        -26
_diffrn_reflns_limit_k_max        34
_diffrn_reflns_limit_l_min        -34
_diffrn_reflns_limit_l_max        33
_diffrn_reflns_theta_min          2.355
_diffrn_reflns_theta_max          30.492
_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              3730
_reflns_number_gt                 3047
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_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        'Apex3 (2016.9) (Bruker, 2016)'
_computing_cell_refinement        'SAINT (8.34a) (Bruker, 2013)' 
_computing_data_reduction         'SAINT (8.34a) (Bruker, 2013)'
_computing_structure_solution     'SHELXT (Sheldrick, 2014)' 
_computing_structure_refinement   'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'
_refine_special_details           'none'
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0064P)²+394.5843P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef        0.0000105(4)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          3730
_refine_ls_number_parameters      85
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0334
_refine_ls_R_factor_gt            0.0241
_refine_ls_wR_factor_ref          0.0588
_refine_ls_wR_factor_gt           0.0533
_refine_ls_goodness_of_fit_ref    1.219
_refine_ls_restrained_S_all       1.219
_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
Cs1 Cs 0.5000 0.5000 0.5000 0.00485(13) Uani 1 6 d S T P . .
Cs2 Cs 0.62510(2) 0.25121(2) 0.50136(2) 0.01467(8) Uani 1 1 d . . . . .
Cs3 Cs 0.7500 0.2500 0.7500 0.00524(13) Uani 1 6 d S T P . .
Sb4 Sb 0.65687(2) 0.34313(2) 0.84313(2) 0.00304(10) Uani 1 3 d S T P . .
Sb5 Sb 0.59148(2) 0.40806(2) 0.59107(2) 0.00298(7) Uani 1 1 d . . . . .
Sb6 Sb 0.59155(2) 0.40845(2) 0.90845(2) 0.00298(10) Uani 1 3 d S T P . .
Sb7 Sb 0.62757(2) 0.5000 0.7500 0.00282(9) Uani 1 2 d S T P . .
Sb8 Sb 0.74978(2) 0.30666(2) 0.59371(2) 0.00315(7) Uani 1 1 d . . . . .
In9 In 0.65603(2) 0.55678(2) 0.49870(2) 0.00366(7) Uani 1 1 d . . . . .
In10 In 0.68913(2) 0.40126(2) 0.74684(2) 0.00364(8) Uani 1 1 d . . . . .
In11 In 0.7500 0.37632(2) 0.5000 0.00355(9) Uani 1 2 d S T P . .
In12 In 0.65620(2) 0.44035(2) 0.50023(2) 0.00390(8) Uani 1 1 d . . . . .
In13 In 0.65731(2) 0.34045(2) 0.65597(2) 0.00357(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
Cs1 Sb5 3.8766(3) 33_666 ?
Cs1 Sb5 3.8766(3) 9 ?
Cs1 Sb5 3.8766(3) 25_666 ?
Cs1 Sb5 3.8766(3) 29_666 ?
Cs1 Sb5 3.8766(3) 5 ?
Cs1 Sb5 3.8767(3) . ?
Cs1 Sb6 3.8787(6) 40_654 ?
Cs1 Sb6 3.8787(6) 16_456 ?
Cs1 In9 4.0617(4) . ?
Cs1 In9 4.0617(4) 33_666 ?
Cs1 In9 4.0617(4) 9 ?
Cs1 In9 4.0617(4) 25_666 ?
Cs2 Sb8 4.0304(5) . ?
Cs2 In9 4.0425(5) 29_666 ?
Cs2 In12 4.0697(5) 29_666 ?
Cs2 Sb8 4.0761(5) 15_645 ?
Cs2 In12 4.0947(5) 43_546 ?
Cs2 In10 4.1046(5) 43_546 ?
Cs2 In9 4.1238(5) 43_546 ?
Cs2 In10 4.2563(5) 30_755 ?
Cs2 In11 4.2801(5) 29_666 ?
Cs2 Sb7 4.2991(5) 30_755 ?
Cs2 In11 4.3244(5) . ?
Cs2 Sb7 4.3949(5) 33_666 ?
Cs3 In13 3.9151(3) . ?
Cs3 In13 3.9151(3) 43_546 ?
Cs3 In13 3.9151(4) 7_665 ?
Cs3 In13 3.9151(4) 46_565 ?
Cs3 In13 3.9151(4) 10_646 ?
Cs3 In13 3.9151(4) 37_656 ?
Cs3 Sb4 3.9456(6) 37_656 ?
Cs3 Sb4 3.9458(6) . ?
Cs3 In10 3.9892(4) . ?
Cs3 In10 3.9892(3) 43_546 ?
Cs3 In10 3.9892(4) 7_665 ?
Cs3 In10 3.9892(4) 46_565 ?
Sb4 Sb6 2.7678(8) . ?
Sb4 In10 2.8624(4) . ?
Sb4 In10 2.8624(4) 10_646 ?
Sb4 In10 2.8624(4) 7_665 ?
Sb5 In13 2.8016(5) . ?
Sb5 In12 2.8404(5) . ?
Sb5 In12 2.8451(5) 29_666 ?
Sb5 In9 2.8568(5) 9 ?
Sb5 Cs2 4.5499(5) 29_666 ?
Sb6 In9 2.8932(4) 16_456 ?
Sb6 In9 2.8932(4) 18_456 ?
Sb6 In9 2.8932(4) 23_456 ?
Sb6 Cs1 3.8788(6) 16_456 ?
Sb7 In10 2.8474(4) 16_456 ?
Sb7 In10 2.8474(4) . ?
Sb7 In9 2.8783(4) 9 ?
Sb7 In9 2.8783(4) 23_456 ?
Sb7 Cs2 4.2991(5) 36_657 ?
Sb7 Cs2 4.2991(5) 46_565 ?
Sb7 Cs2 4.3948(5) 29_666 ?
Sb7 Cs2 4.3948(5) 42_655 ?
Sb8 In13 2.8495(5) . ?
Sb8 In11 2.8562(4) . ?
Sb8 In13 2.8592(5) 46_565 ?
Sb8 In10 2.8785(5) 43_546 ?
Sb8 Cs2 4.0761(5) 15_645 ?
In9 In12 2.8482(5) . ?
In9 Sb5 2.8568(5) 5 ?
In9 Sb7 2.8783(4) 5 ?
In9 Sb6 2.8931(4) 16_456 ?
In9 Cs2 4.0427(5) 33_666 ?
In9 Cs2 4.1238(5) 46_565 ?
In10 In13 2.7856(5) . ?
In10 Sb8 2.8784(5) 46_565 ?
In10 Cs2 4.1047(5) 46_565 ?
In10 Cs2 4.2562(5) 36_657 ?
In11 In12 2.7783(4) . ?
In11 In12 2.7783(4) 15_645 ?
In11 Sb8 2.8562(4) 15_645 ?
In11 Cs2 4.2803(5) 46_565 ?
In11 Cs2 4.2803(5) 33_666 ?
In11 Cs2 4.3244(5) 15_645 ?
In12 Sb5 2.8451(5) 33_666 ?
In12 Cs2 4.0697(5) 33_666 ?
In12 Cs2 4.0948(5) 46_565 ?
In13 Sb8 2.8593(5) 43_546 ?
In13 Cs2 4.5631(5) 46_565 ?
In13 Cs2 4.5748(5) 29_666 ?
 
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
Sb5 Cs1 Sb5 180.0 33_666 9 ?
Sb5 Cs1 Sb5 109.665(5) 33_666 25_666 ?
Sb5 Cs1 Sb5 70.335(5) 9 25_666 ?
Sb5 Cs1 Sb5 109.665(5) 33_666 29_666 ?
Sb5 Cs1 Sb5 70.335(5) 9 29_666 ?
Sb5 Cs1 Sb5 109.665(5) 25_666 29_666 ?
Sb5 Cs1 Sb5 70.335(5) 33_666 5 ?
Sb5 Cs1 Sb5 109.665(5) 9 5 ?
Sb5 Cs1 Sb5 70.335(5) 25_666 5 ?
Sb5 Cs1 Sb5 180.0 29_666 5 ?
Sb5 Cs1 Sb5 70.335(5) 33_666 . ?
Sb5 Cs1 Sb5 109.665(5) 9 . ?
Sb5 Cs1 Sb5 180.0 25_666 . ?
Sb5 Cs1 Sb5 70.334(5) 29_666 . ?
Sb5 Cs1 Sb5 109.666(5) 5 . ?
Sb5 Cs1 Sb6 70.724(5) 33_666 40_654 ?
Sb5 Cs1 Sb6 109.276(5) 9 40_654 ?
Sb5 Cs1 Sb6 70.724(5) 25_666 40_654 ?
Sb5 Cs1 Sb6 70.724(5) 29_666 40_654 ?
Sb5 Cs1 Sb6 109.276(5) 5 40_654 ?
Sb5 Cs1 Sb6 109.276(5) . 40_654 ?
Sb5 Cs1 Sb6 109.276(5) 33_666 16_456 ?
Sb5 Cs1 Sb6 70.724(5) 9 16_456 ?
Sb5 Cs1 Sb6 109.276(5) 25_666 16_456 ?
Sb5 Cs1 Sb6 109.276(5) 29_666 16_456 ?
Sb5 Cs1 Sb6 70.724(5) 5 16_456 ?
Sb5 Cs1 Sb6 70.724(5) . 16_456 ?
Sb6 Cs1 Sb6 180.0 40_654 16_456 ?
Sb5 Cs1 In9 69.319(7) 33_666 . ?
Sb5 Cs1 In9 110.681(7) 9 . ?
Sb5 Cs1 In9 109.852(7) 25_666 . ?
Sb5 Cs1 In9 137.896(7) 29_666 . ?
Sb5 Cs1 In9 42.104(7) 5 . ?
Sb5 Cs1 In9 70.149(7) . . ?
Sb6 Cs1 In9 137.343(5) 40_654 . ?
Sb6 Cs1 In9 42.657(5) 16_456 . ?
Sb5 Cs1 In9 70.149(7) 33_666 33_666 ?
Sb5 Cs1 In9 109.851(7) 9 33_666 ?
Sb5 Cs1 In9 42.104(7) 25_666 33_666 ?
Sb5 Cs1 In9 110.682(7) 29_666 33_666 ?
Sb5 Cs1 In9 69.318(7) 5 33_666 ?
Sb5 Cs1 In9 137.896(7) . 33_666 ?
Sb6 Cs1 In9 42.658(5) 40_654 33_666 ?
Sb6 Cs1 In9 137.342(5) 16_456 33_666 ?
In9 Cs1 In9 108.136(7) . 33_666 ?
Sb5 Cs1 In9 109.851(7) 33_666 9 ?
Sb5 Cs1 In9 70.149(7) 9 9 ?
Sb5 Cs1 In9 137.896(7) 25_666 9 ?
Sb5 Cs1 In9 69.318(7) 29_666 9 ?
Sb5 Cs1 In9 110.682(7) 5 9 ?
Sb5 Cs1 In9 42.104(7) . 9 ?
Sb6 Cs1 In9 137.342(5) 40_654 9 ?
Sb6 Cs1 In9 42.658(5) 16_456 9 ?
In9 Cs1 In9 71.864(7) . 9 ?
In9 Cs1 In9 180.0 33_666 9 ?
Sb5 Cs1 In9 110.682(7) 33_666 25_666 ?
Sb5 Cs1 In9 69.318(7) 9 25_666 ?
Sb5 Cs1 In9 70.149(7) 25_666 25_666 ?
Sb5 Cs1 In9 42.104(7) 29_666 25_666 ?
Sb5 Cs1 In9 137.896(7) 5 25_666 ?
Sb5 Cs1 In9 109.850(7) . 25_666 ?
Sb6 Cs1 In9 42.658(5) 40_654 25_666 ?
Sb6 Cs1 In9 137.342(5) 16_456 25_666 ?
In9 Cs1 In9 180.0 . 25_666 ?
In9 Cs1 In9 71.865(7) 33_666 25_666 ?
In9 Cs1 In9 108.135(7) 9 25_666 ?
Sb8 Cs2 In9 125.112(11) . 29_666 ?
Sb8 Cs2 In12 100.744(10) . 29_666 ?
In9 Cs2 In12 41.108(7) 29_666 29_666 ?
Sb8 Cs2 Sb8 68.876(9) . 15_645 ?
In9 Cs2 Sb8 100.080(10) 29_666 15_645 ?
In12 Cs2 Sb8 125.477(12) 29_666 15_645 ?
Sb8 Cs2 In12 124.082(11) . 43_546 ?
In9 Cs2 In12 83.238(9) 29_666 43_546 ?
In12 Cs2 In12 68.403(10) 29_666 43_546 ?
Sb8 Cs2 In12 161.384(12) 15_645 43_546 ?
Sb8 Cs2 In10 41.432(7) . 43_546 ?
In9 Cs2 In10 162.806(12) 29_666 43_546 ?
In12 Cs2 In10 123.307(11) 29_666 43_546 ?
Sb8 Cs2 In10 84.805(9) 15_645 43_546 ?
In12 Cs2 In10 97.419(10) 43_546 43_546 ?
Sb8 Cs2 In9 161.936(12) . 43_546 ?
In9 Cs2 In9 68.523(10) 29_666 43_546 ?
In12 Cs2 In9 82.541(9) 29_666 43_546 ?
Sb8 Cs2 In9 123.651(11) 15_645 43_546 ?
In12 Cs2 In9 40.552(7) 43_546 43_546 ?
In10 Cs2 In9 122.359(11) 43_546 43_546 ?
Sb8 Cs2 In10 83.429(9) . 30_755 ?
In9 Cs2 In10 123.314(11) 29_666 30_755 ?
In12 Cs2 In10 162.669(12) 29_666 30_755 ?
Sb8 Cs2 In10 40.345(7) 15_645 30_755 ?
In12 Cs2 In10 123.152(11) 43_546 30_755 ?
In10 Cs2 In10 70.604(9) 43_546 30_755 ?
In9 Cs2 In10 98.744(10) 43_546 30_755 ?
Sb8 Cs2 In11 98.717(10) . 29_666 ?
In9 Cs2 In11 73.395(8) 29_666 29_666 ?
In12 Cs2 In11 38.767(6) 29_666 29_666 ?
Sb8 Cs2 In11 159.723(11) 15_645 29_666 ?
In12 Cs2 In11 38.670(6) 43_546 29_666 ?
In10 Cs2 In11 96.341(10) 43_546 29_666 ?
In9 Cs2 In11 72.605(8) 43_546 29_666 ?
In10 Cs2 In11 157.814(11) 30_755 29_666 ?
Sb8 Cs2 Sb7 72.741(8) . 30_755 ?
In9 Cs2 Sb7 157.594(11) 29_666 30_755 ?
In12 Cs2 Sb7 158.374(11) 29_666 30_755 ?
Sb8 Cs2 Sb7 72.303(8) 15_645 30_755 ?
In12 Cs2 Sb7 97.673(10) 43_546 30_755 ?
In10 Cs2 Sb7 39.524(6) 43_546 30_755 ?
In9 Cs2 Sb7 97.643(10) 43_546 30_755 ?
In10 Cs2 Sb7 38.875(6) 30_755 30_755 ?
In11 Cs2 Sb7 120.575(9) 29_666 30_755 ?
Sb8 Cs2 In11 39.786(6) . . ?
In9 Cs2 In11 97.432(10) 29_666 . ?
In12 Cs2 In11 98.112(10) 29_666 . ?
Sb8 Cs2 In11 39.615(6) 15_645 . ?
In12 Cs2 In11 158.662(11) 43_546 . ?
In10 Cs2 In11 75.744(8) 43_546 . ?
In9 Cs2 In11 157.922(11) 43_546 . ?
In10 Cs2 In11 74.221(8) 30_755 . ?
In11 Cs2 In11 121.028(9) 29_666 . ?
Sb7 Cs2 In11 89.753(9) 30_755 . ?
Sb8 Cs2 Sb7 158.662(11) . 33_666 ?
In9 Cs2 Sb7 39.616(6) 29_666 33_666 ?
In12 Cs2 Sb7 74.373(8) 29_666 33_666 ?
Sb8 Cs2 Sb7 96.641(9) 15_645 33_666 ?
In12 Cs2 Sb7 74.133(8) 43_546 33_666 ?
In10 Cs2 Sb7 156.805(11) 43_546 33_666 ?
In9 Cs2 Sb7 39.334(6) 43_546 33_666 ?
In10 Cs2 Sb7 95.578(9) 30_755 33_666 ?
In11 Cs2 Sb7 90.218(9) 29_666 33_666 ?
Sb7 Cs2 Sb7 118.982(8) 30_755 33_666 ?
In11 Cs2 Sb7 119.421(9) . 33_666 ?
In13 Cs3 In13 69.819(5) . 43_546 ?
In13 Cs3 In13 110.181(5) . 7_665 ?
In13 Cs3 In13 180.0 43_546 7_665 ?
In13 Cs3 In13 69.817(5) . 46_565 ?
In13 Cs3 In13 110.182(5) 43_546 46_565 ?
In13 Cs3 In13 69.818(5) 7_665 46_565 ?
In13 Cs3 In13 110.183(5) . 10_646 ?
In13 Cs3 In13 69.818(5) 43_546 10_646 ?
In13 Cs3 In13 110.182(5) 7_665 10_646 ?
In13 Cs3 In13 180.0 46_565 10_646 ?
In13 Cs3 In13 180.0 . 37_656 ?
In13 Cs3 In13 110.182(5) 43_546 37_656 ?
In13 Cs3 In13 69.818(5) 7_665 37_656 ?
In13 Cs3 In13 110.182(5) 46_565 37_656 ?
In13 Cs3 In13 69.818(5) 10_646 37_656 ?
In13 Cs3 Sb4 108.751(5) . 37_656 ?
In13 Cs3 Sb4 71.249(5) 43_546 37_656 ?
In13 Cs3 Sb4 108.751(5) 7_665 37_656 ?
In13 Cs3 Sb4 71.249(5) 46_565 37_656 ?
In13 Cs3 Sb4 108.751(5) 10_646 37_656 ?
In13 Cs3 Sb4 71.249(5) 37_656 37_656 ?
In13 Cs3 Sb4 71.249(5) . . ?
In13 Cs3 Sb4 108.751(5) 43_546 . ?
In13 Cs3 Sb4 71.249(5) 7_665 . ?
In13 Cs3 Sb4 108.751(5) 46_565 . ?
In13 Cs3 Sb4 71.249(5) 10_646 . ?
In13 Cs3 Sb4 108.751(5) 37_656 . ?
Sb4 Cs3 Sb4 180.0 37_656 . ?
In13 Cs3 In10 41.257(7) . . ?
In13 Cs3 In10 107.875(7) 43_546 . ?
In13 Cs3 In10 72.125(7) 7_665 . ?
In13 Cs3 In10 69.803(7) 46_565 . ?
In13 Cs3 In10 110.197(7) 10_646 . ?
In13 Cs3 In10 138.742(7) 37_656 . ?
Sb4 Cs3 In10 137.715(5) 37_656 . ?
Sb4 Cs3 In10 42.285(5) . . ?
In13 Cs3 In10 69.802(7) . 43_546 ?
In13 Cs3 In10 41.258(7) 43_546 43_546 ?
In13 Cs3 In10 138.742(7) 7_665 43_546 ?
In13 Cs3 In10 72.124(7) 46_565 43_546 ?
In13 Cs3 In10 107.876(7) 10_646 43_546 ?
In13 Cs3 In10 110.198(7) 37_656 43_546 ?
Sb4 Cs3 In10 42.286(5) 37_656 43_546 ?
Sb4 Cs3 In10 137.714(5) . 43_546 ?
In10 Cs3 In10 108.720(8) . 43_546 ?
In13 Cs3 In10 110.198(7) . 7_665 ?
In13 Cs3 In10 138.742(7) 43_546 7_665 ?
In13 Cs3 In10 41.258(7) 7_665 7_665 ?
In13 Cs3 In10 107.876(7) 46_565 7_665 ?
In13 Cs3 In10 72.124(7) 10_646 7_665 ?
In13 Cs3 In10 69.802(7) 37_656 7_665 ?
Sb4 Cs3 In10 137.714(5) 37_656 7_665 ?
Sb4 Cs3 In10 42.286(5) . 7_665 ?
In10 Cs3 In10 71.280(8) . 7_665 ?
In10 Cs3 In10 180.0 43_546 7_665 ?
In13 Cs3 In10 107.875(7) . 46_565 ?
In13 Cs3 In10 110.198(7) 43_546 46_565 ?
In13 Cs3 In10 69.802(7) 7_665 46_565 ?
In13 Cs3 In10 41.258(7) 46_565 46_565 ?
In13 Cs3 In10 138.742(7) 10_646 46_565 ?
In13 Cs3 In10 72.124(7) 37_656 46_565 ?
Sb4 Cs3 In10 42.286(5) 37_656 46_565 ?
Sb4 Cs3 In10 137.714(5) . 46_565 ?
In10 Cs3 In10 108.721(8) . 46_565 ?
In10 Cs3 In10 71.280(8) 43_546 46_565 ?
In10 Cs3 In10 108.720(8) 7_665 46_565 ?
Sb6 Sb4 In10 110.332(12) . . ?
Sb6 Sb4 In10 110.332(12) . 10_646 ?
In10 Sb4 In10 108.596(12) . 10_646 ?
Sb6 Sb4 In10 110.332(12) . 7_665 ?
In10 Sb4 In10 108.598(12) . 7_665 ?
In10 Sb4 In10 108.597(12) 10_646 7_665 ?
Sb6 Sb4 Cs3 180.00(3) . . ?
In10 Sb4 Cs3 69.668(12) . . ?
In10 Sb4 Cs3 69.668(12) 10_646 . ?
In10 Sb4 Cs3 69.668(12) 7_665 . ?
In13 Sb5 In12 106.691(14) . . ?
In13 Sb5 In12 106.266(14) . 29_666 ?
In12 Sb5 In12 112.444(14) . 29_666 ?
In13 Sb5 In9 108.285(14) . 9 ?
In12 Sb5 In9 112.643(14) . 9 ?
In12 Sb5 In9 110.163(14) 29_666 9 ?
In13 Sb5 Cs1 179.243(14) . . ?
In12 Sb5 Cs1 73.193(9) . . ?
In12 Sb5 Cs1 73.147(9) 29_666 . ?
In9 Sb5 Cs1 72.415(9) 9 . ?
In13 Sb5 Cs2 70.587(11) . . ?
In12 Sb5 Cs2 75.731(11) . . ?
In12 Sb5 Cs2 62.670(10) 29_666 . ?
In9 Sb5 Cs2 171.173(13) 9 . ?
Cs1 Sb5 Cs2 108.676(9) . . ?
In13 Sb5 Cs2 72.606(11) . 29_666 ?
In12 Sb5 Cs2 172.384(13) . 29_666 ?
In12 Sb5 Cs2 74.749(10) 29_666 29_666 ?
In9 Sb5 Cs2 61.208(10) 9 29_666 ?
Cs1 Sb5 Cs2 107.613(8) . 29_666 ?
Cs2 Sb5 Cs2 110.671(8) . 29_666 ?
Sb4 Sb6 In9 107.952(12) . 16_456 ?
Sb4 Sb6 In9 107.952(12) . 18_456 ?
In9 Sb6 In9 110.946(12) 16_456 18_456 ?
Sb4 Sb6 In9 107.953(12) . 23_456 ?
In9 Sb6 In9 110.946(12) 16_456 23_456 ?
In9 Sb6 In9 110.946(12) 18_456 23_456 ?
Sb4 Sb6 Cs1 180.000(11) . 16_456 ?
In9 Sb6 Cs1 72.048(12) 16_456 16_456 ?
In9 Sb6 Cs1 72.048(12) 18_456 16_456 ?
In9 Sb6 Cs1 72.048(12) 23_456 16_456 ?
In10 Sb7 In10 116.15(2) 16_456 . ?
In10 Sb7 In9 110.446(10) 16_456 9 ?
In10 Sb7 In9 106.683(10) . 9 ?
In10 Sb7 In9 106.683(9) 16_456 23_456 ?
In10 Sb7 In9 110.445(10) . 23_456 ?
In9 Sb7 In9 106.017(19) 9 23_456 ?
In10 Sb7 Cs2 66.551(11) 16_456 36_657 ?
In10 Sb7 Cs2 69.748(11) . 36_657 ?
In9 Sb7 Cs2 172.281(14) 9 36_657 ?
In9 Sb7 Cs2 81.700(9) 23_456 36_657 ?
In10 Sb7 Cs2 69.747(11) 16_456 46_565 ?
In10 Sb7 Cs2 66.553(11) . 46_565 ?
In9 Sb7 Cs2 81.700(9) 9 46_565 ?
In9 Sb7 Cs2 172.281(14) 23_456 46_565 ?
Cs2 Sb7 Cs2 90.582(13) 36_657 46_565 ?
In10 Sb7 Cs2 166.031(14) 16_456 29_666 ?
In10 Sb7 Cs2 77.796(9) . 29_666 ?
In9 Sb7 Cs2 63.582(10) 9 29_666 ?
In9 Sb7 Cs2 65.248(11) 23_456 29_666 ?
Cs2 Sb7 Cs2 121.001(9) 36_657 29_666 ?
Cs2 Sb7 Cs2 119.650(3) 46_565 29_666 ?
In10 Sb7 Cs2 77.798(9) 16_456 42_655 ?
In10 Sb7 Cs2 166.029(14) . 42_655 ?
In9 Sb7 Cs2 65.247(11) 9 42_655 ?
In9 Sb7 Cs2 63.582(10) 23_456 42_655 ?
Cs2 Sb7 Cs2 119.650(3) 36_657 42_655 ?
Cs2 Sb7 Cs2 121.001(9) 46_565 42_655 ?
Cs2 Sb7 Cs2 88.277(13) 29_666 42_655 ?
In13 Sb8 In11 104.915(13) . . ?
In13 Sb8 In13 103.429(13) . 46_565 ?
In11 Sb8 In13 104.149(13) . 46_565 ?
In13 Sb8 In10 104.299(14) . 43_546 ?
In11 Sb8 In10 129.065(15) . 43_546 ?
In13 Sb8 In10 108.392(14) 46_565 43_546 ?
In13 Sb8 Cs2 78.256(11) . . ?
In11 Sb8 Cs2 75.662(10) . . ?
In13 Sb8 Cs2 178.271(14) 46_565 . ?
In10 Sb8 Cs2 70.666(11) 43_546 . ?
In13 Sb8 Cs3 66.262(9) . . ?
In11 Sb8 Cs3 163.301(13) . . ?
In13 Sb8 Cs3 66.199(9) 46_565 . ?
In10 Sb8 Cs3 67.632(9) 43_546 . ?
Cs2 Sb8 Cs3 114.409(9) . . ?
In13 Sb8 Cs2 175.960(14) . 15_645 ?
In11 Sb8 Cs2 74.883(10) . 15_645 ?
In13 Sb8 Cs2 80.466(11) 46_565 15_645 ?
In10 Sb8 Cs2 73.193(10) 43_546 15_645 ?
Cs2 Sb8 Cs2 97.841(10) . 15_645 ?
Cs3 Sb8 Cs2 114.959(9) . 15_645 ?
In12 In9 Sb5 107.948(14) . 5 ?
In12 In9 Sb7 126.894(16) . 5 ?
Sb5 In9 Sb7 105.903(13) 5 5 ?
In12 In9 Sb6 106.526(14) . 16_456 ?
Sb5 In9 Sb6 102.627(13) 5 16_456 ?
Sb7 In9 Sb6 104.470(15) 5 16_456 ?
In12 In9 Cs2 69.956(11) . 33_666 ?
Sb5 In9 Cs2 80.525(11) 5 33_666 ?
Sb7 In9 Cs2 76.803(10) 5 33_666 ?
Sb6 In9 Cs2 175.993(13) 16_456 33_666 ?
In12 In9 Cs1 70.084(10) . . ?
Sb5 In9 Cs1 65.481(9) 5 . ?
Sb7 In9 Cs1 162.967(13) 5 . ?
Sb6 In9 Cs1 65.293(12) 16_456 . ?
Cs2 In9 Cs1 114.394(9) 33_666 . ?
In12 In9 Cs2 69.176(11) . 46_565 ?
Sb5 In9 Cs2 176.845(14) 5 46_565 ?
Sb7 In9 Cs2 75.420(10) 5 46_565 ?
Sb6 In9 Cs2 79.663(11) 16_456 46_565 ?
Cs2 In9 Cs2 97.095(10) 33_666 46_565 ?
Cs1 In9 Cs2 114.002(10) . 46_565 ?
In13 In10 Sb7 109.080(13) . . ?
In13 In10 Sb4 108.321(14) . . ?
Sb7 In10 Sb4 104.670(15) . . ?
In13 In10 Sb8 108.781(14) . 46_565 ?
Sb7 In10 Sb8 119.418(15) . 46_565 ?
Sb4 In10 Sb8 106.023(13) . 46_565 ?
In13 In10 Cs3 67.945(9) . . ?
Sb7 In10 Cs3 169.633(14) . . ?
Sb4 In10 Cs3 68.047(12) . . ?
Sb8 In10 Cs3 70.514(9) 46_565 . ?
In13 In10 Cs2 80.470(12) . 46_565 ?
Sb7 In10 Cs2 73.922(10) . 46_565 ?
Sb4 In10 Cs2 170.862(13) . 46_565 ?
Sb8 In10 Cs2 67.899(11) 46_565 46_565 ?
Cs3 In10 Cs2 114.475(10) . 46_565 ?
In13 In10 Cs2 173.846(15) . 36_657 ?
Sb7 In10 Cs2 71.376(10) . 36_657 ?
Sb4 In10 Cs2 77.203(10) . 36_657 ?
Sb8 In10 Cs2 66.458(10) 46_565 36_657 ?
Cs3 In10 Cs2 112.716(9) . 36_657 ?
Cs2 In10 Cs2 93.900(10) 46_565 36_657 ?
In12 In11 In12 111.36(2) . 15_645 ?
In12 In11 Sb8 109.849(10) . 15_645 ?
In12 In11 Sb8 109.463(10) 15_645 15_645 ?
In12 In11 Sb8 109.464(10) . . ?
In12 In11 Sb8 109.848(10) 15_645 . ?
Sb8 In11 Sb8 106.748(19) 15_645 . ?
In12 In11 Cs2 67.054(11) . 46_565 ?
In12 In11 Cs2 66.519(11) 15_645 46_565 ?
Sb8 In11 Cs2 172.255(14) 15_645 46_565 ?
Sb8 In11 Cs2 80.982(8) . 46_565 ?
In12 In11 Cs2 66.517(11) . 33_666 ?
In12 In11 Cs2 67.053(11) 15_645 33_666 ?
Sb8 In11 Cs2 80.984(8) 15_645 33_666 ?
Sb8 In11 Cs2 172.253(14) . 33_666 ?
Cs2 In11 Cs2 91.291(13) 46_565 33_666 ?
In12 In11 Cs2 169.268(15) . 15_645 ?
In12 In11 Cs2 79.368(9) 15_645 15_645 ?
Sb8 In11 Cs2 64.551(10) 15_645 15_645 ?
Sb8 In11 Cs2 65.500(11) . 15_645 ?
Cs2 In11 Cs2 119.692(7) 46_565 15_645 ?
Cs2 In11 Cs2 119.613(7) 33_666 15_645 ?
In12 In11 Cs2 79.367(9) . . ?
In12 In11 Cs2 169.268(15) 15_645 . ?
Sb8 In11 Cs2 65.501(11) 15_645 . ?
Sb8 In11 Cs2 64.552(10) . . ?
Cs2 In11 Cs2 119.611(7) 46_565 . ?
Cs2 In11 Cs2 119.692(7) 33_666 . ?
Cs2 In11 Cs2 89.908(13) 15_645 . ?
In11 In12 Sb5 107.762(14) . . ?
In11 In12 Sb5 107.606(14) . 33_666 ?
Sb5 In12 Sb5 103.521(14) . 33_666 ?
In11 In12 In9 124.400(16) . . ?
Sb5 In12 In9 106.709(15) . . ?
Sb5 In12 In9 105.007(14) 33_666 . ?
In11 In12 Cs2 74.717(10) . 33_666 ?
Sb5 In12 Cs2 175.537(14) . 33_666 ?
Sb5 In12 Cs2 78.938(11) 33_666 33_666 ?
In9 In12 Cs2 68.937(11) . 33_666 ?
In11 In12 Cs1 166.578(14) . . ?
Sb5 In12 Cs1 65.140(9) . . ?
Sb5 In12 Cs1 65.110(9) 33_666 . ?
In9 In12 Cs1 69.016(10) . . ?
Cs2 In12 Cs1 113.198(10) 33_666 . ?
In11 In12 Cs2 74.278(10) . 46_565 ?
Sb5 In12 Cs2 80.185(11) . 46_565 ?
Sb5 In12 Cs2 174.832(14) 33_666 46_565 ?
In9 In12 Cs2 70.271(11) . 46_565 ?
Cs2 In12 Cs2 97.130(10) 33_666 46_565 ?
Cs1 In12 Cs2 114.019(10) . 46_565 ?
In10 In13 Sb5 107.311(15) . . ?
In10 In13 Sb8 111.071(15) . . ?
Sb5 In13 Sb8 108.942(15) . . ?
In10 In13 Sb8 108.128(15) . 43_546 ?
Sb5 In13 Sb8 109.053(14) . 43_546 ?
Sb8 In13 Sb8 112.200(14) . 43_546 ?
In10 In13 Cs3 70.798(10) . . ?
Sb5 In13 Cs3 178.108(14) . . ?
Sb8 In13 Cs3 71.960(9) . . ?
Sb8 In13 Cs3 71.874(9) 43_546 . ?
In10 In13 Cs2 172.951(14) . . ?
Sb5 In13 Cs2 72.865(11) . . ?
Sb8 In13 Cs2 62.786(10) . . ?
Sb8 In13 Cs2 78.132(11) 43_546 . ?
Cs3 In13 Cs2 109.000(9) . . ?
In10 In13 Cs2 62.514(10) . 46_565 ?
Sb5 In13 Cs2 72.236(11) . 46_565 ?
Sb8 In13 Cs2 75.991(11) . 46_565 ?
Sb8 In13 Cs2 169.948(13) 43_546 46_565 ?
Cs3 In13 Cs2 106.553(9) . 46_565 ?
Cs2 In13 Cs2 111.441(8) . 46_565 ?
In10 In13 Cs2 75.091(11) . 29_666 ?
Sb5 In13 Cs2 71.635(11) . 29_666 ?
Sb8 In13 Cs2 172.829(13) . 29_666 ?
Sb8 In13 Cs2 61.481(10) 43_546 29_666 ?
Cs3 In13 Cs2 107.689(9) . 29_666 ?
Cs2 In13 Cs2 111.285(9) . 29_666 ?
Cs2 In13 Cs2 110.672(9) 46_565 29_666 ?
 
_refine_diff_density_max    1.246
_refine_diff_density_min   -1.246
_refine_diff_density_rms    0.276



