# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
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#  data retrieval see:
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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data_compound-1-KW2-18D
_database_code_depnum_ccdc_archive 'CCDC 888646'
#TrackingRef 'CIF-for-1-2-and-all-ion-exchanged-products.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'In4 S10 Sb, 4(C H6 N)'
_chemical_formula_sum            'C4 H25 In4 N4 S10 Sb'
_chemical_formula_weight         1030.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P 21 3'
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   13.97480(10)
_cell_length_b                   13.97480(10)
_cell_length_c                   13.97480(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2729.21(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1542
_cell_measurement_theta_min      2.5193
_cell_measurement_theta_max      28.7842

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_absorpt_coefficient_mu    5.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93683
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlis CCD; Oxford, 2006'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2580
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         26.74
_reflns_number_total             1458
_reflns_number_gt                1205
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_number_reflns         1458
_refine_ls_number_parameters     79
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0479
_refine_ls_wR_factor_gt          0.0465
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.028
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.66371(3) 0.16371(3) 0.33629(3) 0.0463(2) Uani 1 3 d S . .
In2 In 0.73061(3) 0.42305(3) 0.27229(4) 0.04055(14) Uani 1 1 d . . .
Sb1 Sb 0.85529(3) 0.64471(3) 0.35529(3) 0.0391(2) Uani 1 3 d S . .
S1 S 0.56142(17) 0.06142(17) 0.43858(17) 0.1075(17) Uani 1 3 d S . .
S2 S 0.63520(13) 0.32913(13) 0.38594(15) 0.0540(5) Uani 1 1 d . . .
S3 S 0.69613(12) 0.59339(12) 0.30650(15) 0.0499(5) Uani 1 1 d . . .
S4 S 0.69270(15) 0.40170(12) 0.10294(13) 0.0507(5) Uani 1 1 d . . .
N1 N 0.4582(6) 0.3126(6) 0.1352(5) 0.104(3) Uani 1 1 d D . .
H1A H 0.4582 0.2493 0.1423 0.156 Uiso 1 1 calc R . .
H1B H 0.5177 0.3328 0.1246 0.156 Uiso 1 1 calc R . .
H1C H 0.4213 0.3285 0.0858 0.156 Uiso 1 1 calc R . .
C1 C 0.4218(7) 0.3568(9) 0.2210(7) 0.121(4) Uani 1 1 d D . .
H1D H 0.3936 0.4175 0.2054 0.182 Uiso 1 1 calc R . .
H1E H 0.4732 0.3663 0.2656 0.182 Uiso 1 1 calc R . .
H1F H 0.3742 0.3162 0.2493 0.182 Uiso 1 1 calc R . .
N2 N 0.9072(15) 0.4842(13) 0.0601(17) 0.079(8) Uani 0.33 1 d PD . .
H2A H 0.8614 0.4622 0.0216 0.119 Uiso 0.33 1 d PR . .
H2B H 0.8865 0.5387 0.0858 0.119 Uiso 0.33 1 d PR . .
H2C H 0.9165 0.4412 0.1061 0.119 Uiso 0.33 1 d PR . .
C2 C 0.9921(9) 0.4921(9) 0.0079(9) 0.162(10) Uani 1 3 d SD . .
H2D H 1.0416 0.5140 0.0416 0.243 Uiso 0.33 1 d PR . .
H2E H 1.0124 0.4384 -0.0202 0.243 Uiso 0.33 1 d PR . .
H2F H 0.9833 0.5332 -0.0402 0.243 Uiso 0.33 1 d PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
In1 0.0463(2) 0.0463(2) 0.0463(2) 0.0064(3) 0.0064(3) -0.0064(3)
In2 0.0394(3) 0.0373(3) 0.0449(3) -0.0029(2) 0.0006(3) -0.0011(2)
Sb1 0.0391(2) 0.0391(2) 0.0391(2) -0.0035(2) 0.0035(2) -0.0035(2)
S1 0.1075(17) 0.1075(17) 0.1075(17) 0.0343(16) 0.0343(16) -0.0343(16)
S2 0.0520(11) 0.0497(10) 0.0604(11) -0.0008(10) 0.0143(11) -0.0027(10)
S3 0.0344(9) 0.0384(9) 0.0769(14) -0.0064(10) 0.0058(10) -0.0025(8)
S4 0.0676(12) 0.0383(10) 0.0463(10) -0.0011(9) -0.0088(10) 0.0012(10)
N1 0.096(6) 0.135(8) 0.080(5) 0.006(6) -0.022(5) 0.015(6)
C1 0.078(7) 0.165(12) 0.121(9) -0.013(10) 0.004(8) 0.010(8)
N2 0.14(3) 0.059(13) 0.040(11) -0.005(13) 0.006(15) -0.006(14)
C2 0.162(10) 0.162(10) 0.162(10) -0.030(15) -0.030(15) 0.030(15)

_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 S2 2.4462(19) 11_556 ?
In1 S2 2.4462(19) . ?
In1 S2 2.4462(19) 8_645 ?
In1 S1 2.476(4) . ?
In2 S4 2.4435(19) . ?
In2 S2 2.4542(19) . ?
In2 S4 2.4673(18) 11_556 ?
In2 S3 2.4754(17) . ?
Sb1 S3 2.4345(18) . ?
Sb1 S3 2.4345(18) 6_566 ?
Sb1 S3 2.4345(18) 12_664 ?
S4 In2 2.4673(18) 8_645 ?
N1 C1 1.443(7) . ?
N2 N2 1.32(3) 8_645 ?
N2 N2 1.32(3) 11_556 ?
N2 C2 1.397(9) . ?
C2 N2 1.397(9) 8_645 ?
C2 N2 1.397(9) 11_556 ?

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
S2 In1 S2 112.07(4) 11_556 . ?
S2 In1 S2 112.07(4) 11_556 8_645 ?
S2 In1 S2 112.07(4) . 8_645 ?
S2 In1 S1 106.73(5) 11_556 . ?
S2 In1 S1 106.73(5) . . ?
S2 In1 S1 106.73(5) 8_645 . ?
S4 In2 S2 116.34(7) . . ?
S4 In2 S4 112.60(9) . 11_556 ?
S2 In2 S4 108.63(7) . 11_556 ?
S4 In2 S3 105.21(7) . . ?
S2 In2 S3 106.47(7) . . ?
S4 In2 S3 106.97(6) 11_556 . ?
S3 Sb1 S3 95.49(6) . 6_566 ?
S3 Sb1 S3 95.49(6) . 12_664 ?
S3 Sb1 S3 95.49(6) 6_566 12_664 ?
In1 S2 In2 103.50(7) . . ?
Sb1 S3 In2 99.18(6) . . ?
In2 S4 In2 102.59(7) . 8_645 ?
N2 N2 N2 60.000(3) 8_645 11_556 ?
N2 N2 C2 61.7(8) 8_645 . ?
N2 N2 C2 61.7(8) 11_556 . ?
N2 C2 N2 56.6(16) 8_645 . ?
N2 C2 N2 56.6(16) 8_645 11_556 ?
N2 C2 N2 56.6(16) . 11_556 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A S2 0.89 2.73 3.338(9) 126.6 8_645
N1 H1B S4 0.89 2.65 3.534(8) 175.9 .
N1 H1C S4 0.89 2.61 3.374(7) 144.2 7_564
N2 H2A S4 0.89 2.75 3.267(19) 118.2 .
N2 H2B S3 0.89 2.67 3.49(2) 153.1 12_664
N2 H2C S4 0.89 2.89 3.66(2) 146.9 11_556

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.74
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.093


data_compound-1Rb-24h-KW2-26G
_database_code_depnum_ccdc_archive 'CCDC 888647'
#TrackingRef 'CIF-for-1-2-and-all-ion-exchanged-products.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'In4 S10 Sb Rb3.30, 0.7(C H6 N), 0.825(O H2)'
_chemical_formula_sum            'C0.70 H6.85 In4 N0.70 O0.825 Rb3.30 S10 Sb'
_chemical_formula_weight         1222.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P 21 3'
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   13.4871(2)
_cell_length_b                   13.4871(2)
_cell_length_c                   13.4871(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2453.33(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1167
_cell_measurement_theta_min      2.6105
_cell_measurement_theta_max      28.6285

_exptl_crystal_description       block
_exptl_crystal_colour            gray
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2207
_exptl_absorpt_coefficient_mu    12.137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlis CCD; Oxford, 2006'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2271
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         26.71
_reflns_number_total             1311
_reflns_number_gt                916
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_number_reflns         1311
_refine_ls_number_parameters     62
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.41178(6) 0.41178(6) 0.41178(6) 0.0397(4) Uani 1 3 d S . .
In2 In 0.48587(6) 0.67853(5) 0.47428(6) 0.0291(2) Uani 1 1 d . . .
Sb1 Sb 0.40464(5) 0.90464(5) 0.59536(5) 0.0260(3) Uani 1 3 d S . .
S1 S 0.3079(3) 0.3079(3) 0.3079(3) 0.094(3) Uani 1 3 d S . .
S2 S 0.3749(2) 0.5825(2) 0.3681(2) 0.0433(8) Uani 1 1 d . . .
S3 S 0.4513(2) 0.85272(19) 0.42917(19) 0.0325(7) Uani 1 1 d . . .
S4 S 0.6607(2) 0.6493(2) 0.4438(2) 0.0363(7) Uani 1 1 d . . .
Rb1 Rb 0.59381(14) 0.56666(12) 0.20479(11) 0.0601(5) Uani 0.83 1 d P . .
Rb2 Rb 0.70908(12) 0.70908(12) 0.70908(12) 0.0616(9) Uani 0.82 3 d SP . .
O1 O 0.3856(9) 0.6144(9) 0.1144(9) 0.148(11) Uani 0.82 3 d SP . .
H1A H 0.3232 0.6183 0.1077 0.222 Uiso 0.55 1 d PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
In1 0.0397(4) 0.0397(4) 0.0397(4) -0.0068(4) -0.0068(4) -0.0068(4)
In2 0.0303(4) 0.0280(4) 0.0292(4) -0.0006(4) 0.0007(4) 0.0025(4)
Sb1 0.0260(3) 0.0260(3) 0.0260(3) -0.0031(4) -0.0031(4) 0.0031(4)
S1 0.094(3) 0.094(3) 0.094(3) -0.029(3) -0.029(3) -0.029(3)
S2 0.0463(18) 0.0413(17) 0.0422(17) -0.0033(16) -0.0137(17) -0.0029(17)
S3 0.0429(18) 0.0301(15) 0.0245(14) 0.0017(13) -0.0022(14) 0.0025(14)
S4 0.0325(16) 0.0280(15) 0.0484(18) 0.0070(15) 0.0065(15) 0.0040(14)
Rb1 0.0843(13) 0.0580(10) 0.0380(8) -0.0063(8) 0.0113(9) -0.0081(10)
Rb2 0.0616(9) 0.0616(9) 0.0616(9) -0.0029(9) -0.0029(9) -0.0029(9)
O1 0.148(11) 0.148(11) 0.148(11) -0.054(10) 0.054(10) 0.054(10)

_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 S1 2.427(7) . ?
In1 S2 2.428(3) 5 ?
In1 S2 2.428(3) . ?
In1 S2 2.428(3) 9 ?
In1 Rb1 4.2643(17) 9 ?
In1 Rb1 4.2643(17) . ?
In1 Rb1 4.2643(17) 5 ?
In2 S4 2.425(3) . ?
In2 S4 2.440(3) 5 ?
In2 S2 2.443(3) . ?
In2 S3 2.471(3) . ?
In2 Rb1 4.1508(17) 5 ?
In2 Rb1 4.1959(17) . ?
In2 Rb1 4.2955(19) 6_566 ?
In2 Rb2 4.389(3) . ?
Sb1 S3 2.431(3) . ?
Sb1 S3 2.431(3) 8_656 ?
Sb1 S3 2.431(3) 11_466 ?
S1 Rb1 3.517(3) 11_456 ?
S1 Rb1 3.517(3) 3_645 ?
S1 Rb1 3.517(3) 7_564 ?
S2 Rb1 3.530(3) 5 ?
S2 Rb1 3.689(4) . ?
S2 Rb2 3.740(3) 4_466 ?
S3 Rb1 3.458(3) 3_655 ?
S3 Rb1 3.495(3) 6_566 ?
S3 Rb2 3.853(3) 4_466 ?
S4 In2 2.440(3) 9 ?
S4 Rb1 3.518(3) 6_566 ?
S4 Rb1 3.528(3) . ?
S4 Rb2 3.725(4) . ?
Rb1 O1 3.128(9) . ?
Rb1 S3 3.458(3) 3_645 ?
Rb1 S3 3.495(3) 12_664 ?
Rb1 S1 3.517(3) 3_655 ?
Rb1 S4 3.518(3) 12_664 ?
Rb1 S2 3.530(3) 9 ?
Rb1 In2 4.1508(17) 9 ?
Rb1 In2 4.2955(19) 12_664 ?
Rb2 S4 3.725(4) 9 ?
Rb2 S4 3.725(4) 5 ?
Rb2 S2 3.740(3) 12_665 ?
Rb2 S2 3.740(3) 8_656 ?
Rb2 S2 3.740(3) 4_566 ?
Rb2 S3 3.853(3) 12_665 ?
Rb2 S3 3.853(3) 4_566 ?
Rb2 S3 3.853(3) 8_656 ?
Rb2 In2 4.389(3) 5 ?
Rb2 In2 4.389(3) 9 ?
O1 Rb1 3.128(9) 7_564 ?
O1 Rb1 3.128(9) 10_655 ?
O1 H1A 0.8482 . ?

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
S1 In1 S2 106.80(7) . 5 ?
S1 In1 S2 106.80(7) . . ?
S2 In1 S2 112.01(7) 5 . ?
S1 In1 S2 106.80(7) . 9 ?
S2 In1 S2 112.01(7) 5 9 ?
S2 In1 S2 112.01(7) . 9 ?
S1 In1 Rb1 103.73(3) . 9 ?
S2 In1 Rb1 55.87(8) 5 9 ?
S2 In1 Rb1 149.41(9) . 9 ?
S2 In1 Rb1 59.63(8) 9 9 ?
S1 In1 Rb1 103.73(3) . . ?
S2 In1 Rb1 149.41(9) 5 . ?
S2 In1 Rb1 59.63(8) . . ?
S2 In1 Rb1 55.87(8) 9 . ?
Rb1 In1 Rb1 114.55(2) 9 . ?
S1 In1 Rb1 103.73(3) . 5 ?
S2 In1 Rb1 59.63(8) 5 5 ?
S2 In1 Rb1 55.87(8) . 5 ?
S2 In1 Rb1 149.41(9) 9 5 ?
Rb1 In1 Rb1 114.55(2) 9 5 ?
Rb1 In1 Rb1 114.55(2) . 5 ?
S4 In2 S4 111.95(14) . 5 ?
S4 In2 S2 114.20(10) . . ?
S4 In2 S2 111.88(11) 5 . ?
S4 In2 S3 107.23(10) . . ?
S4 In2 S3 106.75(9) 5 . ?
S2 In2 S3 104.13(10) . . ?
S4 In2 Rb1 153.37(7) . 5 ?
S4 In2 Rb1 58.00(8) 5 5 ?
S2 In2 Rb1 58.04(8) . 5 ?
S3 In2 Rb1 99.40(8) . 5 ?
S4 In2 Rb1 57.15(8) . . ?
S4 In2 Rb1 152.05(7) 5 . ?
S2 In2 Rb1 60.92(8) . . ?
S3 In2 Rb1 101.19(7) . . ?
Rb1 In2 Rb1 118.55(5) 5 . ?
S4 In2 Rb1 54.98(7) . 6_566 ?
S4 In2 Rb1 110.78(8) 5 6_566 ?
S2 In2 Rb1 136.43(8) . 6_566 ?
S3 In2 Rb1 54.44(7) . 6_566 ?
Rb1 In2 Rb1 149.67(3) 5 6_566 ?
Rb1 In2 Rb1 84.67(5) . 6_566 ?
S4 In2 Rb2 58.04(7) . . ?
S4 In2 Rb2 58.03(7) 5 . ?
S2 In2 Rb2 153.26(8) . . ?
S3 In2 Rb2 102.58(7) . . ?
Rb1 In2 Rb2 115.83(3) 5 . ?
Rb1 In2 Rb2 114.89(3) . . ?
Rb1 In2 Rb2 63.52(3) 6_566 . ?
S3 Sb1 S3 95.82(9) . 8_656 ?
S3 Sb1 S3 95.82(9) . 11_466 ?
S3 Sb1 S3 95.82(9) 8_656 11_466 ?
In1 S1 Rb1 110.14(10) . 11_456 ?
In1 S1 Rb1 110.14(10) . 3_645 ?
Rb1 S1 Rb1 108.79(11) 11_456 3_645 ?
In1 S1 Rb1 110.14(10) . 7_564 ?
Rb1 S1 Rb1 108.79(11) 11_456 7_564 ?
Rb1 S1 Rb1 108.79(11) 3_645 7_564 ?
In1 S2 In2 103.58(11) . . ?
In1 S2 Rb1 89.42(10) . 5 ?
In2 S2 Rb1 86.00(9) . 5 ?
In1 S2 Rb1 85.77(9) . . ?
In2 S2 Rb1 83.71(9) . . ?
Rb1 S2 Rb1 167.29(10) 5 . ?
In1 S2 Rb2 154.52(11) . 4_466 ?
In2 S2 Rb2 97.52(10) . 4_466 ?
Rb1 S2 Rb2 77.87(8) 5 4_466 ?
Rb1 S2 Rb2 110.86(9) . 4_466 ?
Sb1 S3 In2 95.49(9) . . ?
Sb1 S3 Rb1 101.29(9) . 3_655 ?
In2 S3 Rb1 162.74(11) . 3_655 ?
Sb1 S3 Rb1 100.31(9) . 6_566 ?
In2 S3 Rb1 90.44(9) . 6_566 ?
Rb1 S3 Rb1 90.48(8) 3_655 6_566 ?
Sb1 S3 Rb2 106.80(10) . 4_466 ?
In2 S3 Rb2 94.21(8) . 4_466 ?
Rb1 S3 Rb2 77.20(6) 3_655 4_466 ?
Rb1 S3 Rb2 151.88(9) 6_566 4_466 ?
In2 S4 In2 102.34(10) . 9 ?
In2 S4 Rb1 90.64(9) . 6_566 ?
In2 S4 Rb1 161.00(12) 9 6_566 ?
In2 S4 Rb1 87.57(9) . . ?
In2 S4 Rb1 86.10(9) 9 . ?
Rb1 S4 Rb1 108.52(9) 6_566 . ?
In2 S4 Rb2 88.43(9) . . ?
In2 S4 Rb2 88.22(8) 9 . ?
Rb1 S4 Rb2 78.22(7) 6_566 . ?
Rb1 S4 Rb2 172.19(9) . . ?
O1 Rb1 S3 79.1(3) . 3_645 ?
O1 Rb1 S3 78.5(3) . 12_664 ?
S3 Rb1 S3 62.52(9) 3_645 12_664 ?
O1 Rb1 S1 97.42(17) . 3_655 ?
S3 Rb1 S1 144.36(8) 3_645 3_655 ?
S3 Rb1 S1 81.94(7) 12_664 3_655 ?
O1 Rb1 S4 145.7(2) . 12_664 ?
S3 Rb1 S4 92.94(8) 3_645 12_664 ?
S3 Rb1 S4 68.41(7) 12_664 12_664 ?
S1 Rb1 S4 69.98(9) 3_655 12_664 ?
O1 Rb1 S4 121.4(4) . . ?
S3 Rb1 S4 141.80(8) 3_645 . ?
S3 Rb1 S4 146.73(8) 12_664 . ?
S1 Rb1 S4 69.87(8) 3_655 . ?
S4 Rb1 S4 85.15(10) 12_664 . ?
O1 Rb1 S2 111.75(9) . 9 ?
S3 Rb1 S2 72.47(7) 3_645 9 ?
S3 Rb1 S2 131.07(8) 12_664 9 ?
S1 Rb1 S2 138.56(11) 3_655 9 ?
S4 Rb1 S2 97.01(8) 12_664 9 ?
S4 Rb1 S2 69.94(7) . 9 ?
O1 Rb1 S2 60.2(3) . . ?
S3 Rb1 S2 102.67(8) 3_645 . ?
S3 Rb1 S2 138.43(8) 12_664 . ?
S1 Rb1 S2 106.09(7) 3_655 . ?
S4 Rb1 S2 153.04(8) 12_664 . ?
S4 Rb1 S2 68.96(7) . . ?
S2 Rb1 S2 67.75(10) 9 . ?
O1 Rb1 In2 131.7(3) . 9 ?
S3 Rb1 In2 105.97(6) 3_645 9 ?
S3 Rb1 In2 147.30(7) 12_664 9 ?
S1 Rb1 In2 102.60(10) 3_655 9 ?
S4 Rb1 In2 82.61(6) 12_664 9 ?
S4 Rb1 In2 35.90(5) . 9 ?
S2 Rb1 In2 35.96(5) 9 9 ?
S2 Rb1 In2 72.10(5) . 9 ?
O1 Rb1 In2 87.3(4) . . ?
S3 Rb1 In2 133.75(7) 3_645 . ?
S3 Rb1 In2 155.96(6) 12_664 . ?
S1 Rb1 In2 80.81(4) 3_655 . ?
S4 Rb1 In2 120.17(6) 12_664 . ?
S4 Rb1 In2 35.28(5) . . ?
S2 Rb1 In2 72.23(6) 9 . ?
S2 Rb1 In2 35.37(5) . . ?
In2 Rb1 In2 54.01(3) 9 . ?
O1 Rb1 In1 80.74(15) . . ?
S3 Rb1 In1 80.33(6) 3_645 . ?
S3 Rb1 In1 140.10(6) 12_664 . ?
S1 Rb1 In1 134.58(5) 3_655 . ?
S4 Rb1 In1 131.15(7) 12_664 . ?
S4 Rb1 In1 72.77(5) . . ?
S2 Rb1 In1 34.71(5) 9 . ?
S2 Rb1 In1 34.60(5) . . ?
In2 Rb1 In1 54.09(3) 9 . ?
In2 Rb1 In1 53.80(3) . . ?
O1 Rb1 In2 113.6(3) . 12_664 ?
S3 Rb1 In2 70.08(6) 3_645 12_664 ?
S3 Rb1 In2 35.12(5) 12_664 12_664 ?
S1 Rb1 In2 79.40(4) 3_655 12_664 ?
S4 Rb1 In2 34.37(5) 12_664 12_664 ?
S4 Rb1 In2 119.07(7) . 12_664 ?
S2 Rb1 In2 112.34(7) 9 12_664 ?
S2 Rb1 In2 171.79(7) . 12_664 ?
In2 Rb1 In2 113.10(4) 9 12_664 ?
In2 Rb1 In2 152.83(5) . 12_664 ?
In1 Rb1 In2 142.99(4) . 12_664 ?
S4 Rb2 S4 65.54(8) 9 5 ?
S4 Rb2 S4 65.54(8) 9 . ?
S4 Rb2 S4 65.54(8) 5 . ?
S4 Rb2 S2 90.02(6) 9 12_665 ?
S4 Rb2 S2 143.38(7) 5 12_665 ?
S4 Rb2 S2 130.23(7) . 12_665 ?
S4 Rb2 S2 130.23(7) 9 8_656 ?
S4 Rb2 S2 90.02(6) 5 8_656 ?
S4 Rb2 S2 143.38(7) . 8_656 ?
S2 Rb2 S2 85.75(9) 12_665 8_656 ?
S4 Rb2 S2 143.38(7) 9 4_566 ?
S4 Rb2 S2 130.23(7) 5 4_566 ?
S4 Rb2 S2 90.02(6) . 4_566 ?
S2 Rb2 S2 85.75(9) 12_665 4_566 ?
S2 Rb2 S2 85.75(9) 8_656 4_566 ?
S4 Rb2 S3 68.71(6) 9 12_665 ?
S4 Rb2 S3 83.74(6) 5 12_665 ?
S4 Rb2 S3 132.20(9) . 12_665 ?
S2 Rb2 S3 61.38(6) 12_665 12_665 ?
S2 Rb2 S3 65.91(7) 8_656 12_665 ?
S2 Rb2 S3 136.81(10) 4_566 12_665 ?
S4 Rb2 S3 83.74(6) 9 4_566 ?
S4 Rb2 S3 132.20(9) 5 4_566 ?
S4 Rb2 S3 68.71(6) . 4_566 ?
S2 Rb2 S3 65.91(7) 12_665 4_566 ?
S2 Rb2 S3 136.81(10) 8_656 4_566 ?
S2 Rb2 S3 61.38(6) 4_566 4_566 ?
S3 Rb2 S3 119.282(16) 12_665 4_566 ?
S4 Rb2 S3 132.20(9) 9 8_656 ?
S4 Rb2 S3 68.71(6) 5 8_656 ?
S4 Rb2 S3 83.74(6) . 8_656 ?
S2 Rb2 S3 136.81(10) 12_665 8_656 ?
S2 Rb2 S3 61.38(6) 8_656 8_656 ?
S2 Rb2 S3 65.91(7) 4_566 8_656 ?
S3 Rb2 S3 119.282(16) 12_665 8_656 ?
S3 Rb2 S3 119.282(17) 4_566 8_656 ?
S4 Rb2 In2 33.75(5) 9 5 ?
S4 Rb2 In2 33.53(5) 5 5 ?
S4 Rb2 In2 68.59(6) . 5 ?
S2 Rb2 In2 114.06(5) 12_665 5 ?
S2 Rb2 In2 106.26(5) 8_656 5 ?
S2 Rb2 In2 157.07(7) 4_566 5 ?
S3 Rb2 In2 65.89(5) 12_665 5 ?
S3 Rb2 In2 114.71(6) 4_566 5 ?
S3 Rb2 In2 102.24(6) 8_656 5 ?
S4 Rb2 In2 33.53(5) 9 9 ?
S4 Rb2 In2 68.59(6) 5 9 ?
S4 Rb2 In2 33.75(5) . 9 ?
S2 Rb2 In2 106.26(5) 12_665 9 ?
S2 Rb2 In2 157.07(7) 8_656 9 ?
S2 Rb2 In2 114.06(5) 4_566 9 ?
S3 Rb2 In2 102.24(6) 12_665 9 ?
S3 Rb2 In2 65.89(5) 4_566 9 ?
S3 Rb2 In2 114.71(6) 8_656 9 ?
In2 Rb2 In2 51.16(3) 5 9 ?
S4 Rb2 In2 68.59(6) 9 . ?
S4 Rb2 In2 33.75(5) 5 . ?
S4 Rb2 In2 33.53(5) . . ?
S2 Rb2 In2 157.07(7) 12_665 . ?
S2 Rb2 In2 114.06(5) 8_656 . ?
S2 Rb2 In2 106.26(5) 4_566 . ?
S3 Rb2 In2 114.71(6) 12_665 . ?
S3 Rb2 In2 102.24(6) 4_566 . ?
S3 Rb2 In2 65.89(5) 8_656 . ?
In2 Rb2 In2 51.16(3) 5 . ?
In2 Rb2 In2 51.16(3) 9 . ?
Rb1 O1 Rb1 104.2(4) 7_564 . ?
Rb1 O1 Rb1 104.2(4) 7_564 10_655 ?
Rb1 O1 Rb1 104.2(4) . 10_655 ?
Rb1 O1 H1A 69.3 7_564 . ?
Rb1 O1 H1A 160.9 . . ?
Rb1 O1 H1A 94.8 10_655 . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.71
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.164