# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_FJSM-SnS
_database_code_depnum_ccdc_archive 'CCDC 1025383'
_audit_update_record             
;
2014-09-21 deposited with the CCDC.
2015-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'1.333 (C2 H8 N), 0.6667 (C3 H10 N), O1.25 H 2.5, S7 Sn3'
_chemical_formula_sum            'C4.67 H19.83 N2 O1.25 S7 Sn3'
_chemical_formula_weight         704.54

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'
Sn Sn -0.6537 1.4246 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  ' -C 2yc'

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

_cell_length_a                   22.5651(10)
_cell_length_b                   13.0672(6)
_cell_length_c                   14.8064(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.227(6)
_cell_angle_gamma                90.00
_cell_volume                     4282.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6278
_cell_measurement_theta_min      3.1730
_cell_measurement_theta_max      29.1830

_exptl_crystal_description       flake
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2671
_exptl_absorpt_coefficient_mu    4.147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48120
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13949
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         27.10
_reflns_number_total             4654
_reflns_number_gt                4078
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0.'
_computing_publication_material  'Windows Word 2003'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0700P)²+196.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4654
_refine_ls_number_parameters     215
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1507
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.858
_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
Sn1 Sn 0.22469(5) 0.32352(8) 0.24215(9) 0.0197(3) Uani 1 1 d . . .
Sn2 Sn 0.19688(5) 0.05400(8) 0.23991(8) 0.0192(3) Uani 1 1 d . . .
Sn3 Sn 0.07562(4) 0.23298(9) 0.24363(8) 0.0212(3) Uani 1 1 d . . .
S1 S 0.18085(16) 0.2053(3) 0.3531(3) 0.0201(8) Uani 1 1 d . . .
S2 S 0.25877(18) 0.1724(3) 0.1725(3) 0.0246(9) Uani 1 1 d . . .
S3 S 0.12182(18) 0.3747(3) 0.1764(3) 0.0251(9) Uani 1 1 d . . .
S4 S 0.26498(19) 0.4450(3) 0.1316(3) 0.0236(9) Uani 1 1 d . . .
S5 S 0.28664(19) 0.4122(3) 0.3682(3) 0.0242(9) Uani 1 1 d . . .
S6 S 0.08936(18) 0.0645(3) 0.1801(3) 0.0253(9) Uani 1 1 d . . .
S7 S -0.02399(18) 0.2523(4) 0.1310(3) 0.0292(10) Uani 1 1 d . . .
N1 N 0.1764(8) 0.5980(15) -0.0023(12) 0.042(4) Uani 1 1 d . . .
H1A H 0.1876 0.6468 -0.0405 0.050 Uiso 1 1 calc R . .
H1B H 0.2109 0.5670 0.0289 0.050 Uiso 1 1 calc R . .
C1 C 0.1385(11) 0.5211(17) -0.0585(16) 0.043(5) Uani 1 1 d . . .
H1C H 0.1626 0.4844 -0.0965 0.064 Uiso 1 1 calc R . .
H1D H 0.1044 0.5550 -0.0984 0.064 Uiso 1 1 calc R . .
H1E H 0.1232 0.4724 -0.0182 0.064 Uiso 1 1 calc R . .
C2 C 0.1454(10) 0.6487(16) 0.0648(16) 0.040(5) Uani 1 1 d . . .
H2B H 0.1723 0.7001 0.0994 0.061 Uiso 1 1 calc R . .
H2C H 0.1349 0.5976 0.1075 0.061 Uiso 1 1 calc R . .
H2D H 0.1085 0.6820 0.0320 0.061 Uiso 1 1 calc R . .
N2 N 0.0814(17) 0.864(2) 0.402(3) 0.070(9) Uani 0.67 1 d PDU A 1
H2A H 0.0878 0.8579 0.3421 0.084 Uiso 0.67 1 calc PR A 1
C3 C 0.123(4) 0.791(4) 0.468(5) 0.060(12) Uani 0.67 1 d PDU A 1
H3A H 0.1650 0.8134 0.4735 0.091 Uiso 0.67 1 calc PR A 1
H3B H 0.1185 0.7216 0.4430 0.091 Uiso 0.67 1 calc PR A 1
H3C H 0.1117 0.7928 0.5284 0.091 Uiso 0.67 1 calc PR A 1
C4 C 0.082(2) 0.977(3) 0.432(4) 0.057(11) Uani 0.67 1 d PDU A 1
H4A H 0.1228 0.9953 0.4652 0.085 Uiso 0.67 1 calc PR A 1
H4B H 0.0529 0.9878 0.4715 0.085 Uiso 0.67 1 calc PR A 1
H4C H 0.0718 1.0208 0.3769 0.085 Uiso 0.67 1 calc PR A 1
C5 C 0.017(2) 0.832(5) 0.409(5) 0.098(14) Uani 0.67 1 d PDU A 1
H5A H -0.0122 0.8648 0.3590 0.147 Uiso 0.67 1 calc PR A 1
H5B H 0.0081 0.8531 0.4682 0.147 Uiso 0.67 1 calc PR A 1
H5C H 0.0128 0.7574 0.4025 0.147 Uiso 0.67 1 calc PR A 1
N2B N 0.122(3) 0.898(5) 0.467(5) 0.065(12) Uani 0.33 1 d PDU B 2
H2E H 0.1568 0.9222 0.4493 0.078 Uiso 0.33 1 calc PR B 2
H2F H 0.1254 0.9108 0.5288 0.078 Uiso 0.33 1 calc PR B 2
C3B C 0.071(5) 0.948(9) 0.416(10) 0.066(17) Uani 0.33 1 d PDU B 2
H3D H 0.0721 1.0213 0.4309 0.099 Uiso 0.33 1 calc PR B 2
H3E H 0.0340 0.9180 0.4309 0.099 Uiso 0.33 1 calc PR B 2
H3F H 0.0698 0.9398 0.3496 0.099 Uiso 0.33 1 calc PR B 2
C4B C 0.115(9) 0.792(6) 0.448(12) 0.062(17) Uani 0.33 1 d PDU B 2
H4D H 0.1525 0.7562 0.4760 0.093 Uiso 0.33 1 calc PR B 2
H4E H 0.1066 0.7809 0.3817 0.093 Uiso 0.33 1 calc PR B 2
H4F H 0.0817 0.7658 0.4749 0.093 Uiso 0.33 1 calc PR B 2
O1W O 0.093(2) 0.801(3) 0.231(4) 0.094(16) Uani 0.50 1 d PD . .
H1F H 0.0777 0.7990 0.2763 0.140 Uiso 0.50 1 d PRD . .
H1G H 0.1123 0.8529 0.2247 0.140 Uiso 0.50 1 d PRD . .
O2W O 0.053(2) 0.589(3) 0.214(3) 0.079(12) Uani 0.50 1 d PDU . .
H2H H 0.0625 0.6482 0.2068 0.119 Uiso 0.50 1 d PRD . .
H2G H 0.0431 0.5861 0.2644 0.119 Uiso 0.50 1 d PRD . .
O3W O -0.002(5) 0.564(9) 0.025(7) 0.10(3) Uani 0.25 1 d PDU . .
H3G H 0.0107 0.5957 0.0723 0.152 Uiso 0.25 1 d PRD . .
H3H H -0.0016 0.5033 0.0390 0.152 Uiso 0.25 1 d PRD . .


_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
Sn1 S5 2.400(5) . ?
Sn1 S2 2.422(4) . ?
Sn1 S3 2.429(4) . ?
Sn1 S4 2.570(4) . ?
Sn1 S1 2.588(4) . ?
Sn2 S4 2.399(5) 4_545 ?
Sn2 S6 2.419(4) . ?
Sn2 S2 2.425(4) . ?
Sn2 S5 2.523(4) 4_545 ?
Sn2 S1 2.661(4) . ?
Sn3 S7 2.390(5) 2 ?
Sn3 S3 2.431(4) . ?
Sn3 S6 2.437(4) . ?
Sn3 S7 2.538(5) . ?
Sn3 S1 2.626(4) . ?
S4 Sn2 2.399(5) 4 ?
S5 Sn2 2.523(4) 4 ?
S7 Sn3 2.390(5) 2 ?
N1 C1 1.47(3) . ?
N1 C2 1.48(3) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
N2 C4 1.54(4) . ?
N2 C3 1.54(4) . ?
N2 C5 1.54(4) . ?
N2 H2A 0.9300 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N2B C4B 1.419(19) . ?
N2B C3B 1.421(19) . ?
N2B H2E 0.9200 . ?
N2B H2F 0.9200 . ?
C3B H3D 0.9800 . ?
C3B H3E 0.9800 . ?
C3B H3F 0.9800 . ?
C4B H4D 0.9800 . ?
C4B H4E 0.9800 . ?
C4B H4F 0.9800 . ?
O1W H1F 0.8201 . ?
O1W H1G 0.8201 . ?
O2W H2H 0.8199 . ?
O2W H2G 0.8202 . ?
O3W H3G 0.8200 . ?
O3W H3H 0.8199 . ?

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
S5 Sn1 S2 122.64(16) . . ?
S5 Sn1 S3 123.03(15) . . ?
S2 Sn1 S3 114.31(16) . . ?
S5 Sn1 S4 88.42(15) . . ?
S2 Sn1 S4 92.94(14) . . ?
S3 Sn1 S4 90.22(14) . . ?
S5 Sn1 S1 91.81(14) . . ?
S2 Sn1 S1 88.60(14) . . ?
S3 Sn1 S1 88.00(14) . . ?
S4 Sn1 S1 178.01(13) . . ?
S4 Sn2 S6 120.25(15) 4_545 . ?
S4 Sn2 S2 123.98(16) 4_545 . ?
S6 Sn2 S2 115.44(16) . . ?
S4 Sn2 S5 89.57(15) 4_545 4_545 ?
S6 Sn2 S5 94.05(15) . 4_545 ?
S2 Sn2 S5 92.28(14) . 4_545 ?
S4 Sn2 S1 90.76(14) 4_545 . ?
S6 Sn2 S1 86.49(14) . . ?
S2 Sn2 S1 86.86(13) . . ?
S5 Sn2 S1 179.12(14) 4_545 . ?
S7 Sn3 S3 123.41(17) 2 . ?
S7 Sn3 S6 120.89(17) 2 . ?
S3 Sn3 S6 115.64(16) . . ?
S7 Sn3 S7 89.82(17) 2 . ?
S3 Sn3 S7 92.91(15) . . ?
S6 Sn3 S7 89.93(16) . . ?
S7 Sn3 S1 93.10(15) 2 . ?
S3 Sn3 S1 87.10(14) . . ?
S6 Sn3 S1 86.91(14) . . ?
S7 Sn3 S1 176.50(15) . . ?
Sn1 S1 Sn3 86.41(13) . . ?
Sn1 S1 Sn2 85.88(13) . . ?
Sn3 S1 Sn2 86.06(13) . . ?
Sn1 S2 Sn2 95.10(14) . . ?
Sn1 S3 Sn3 94.53(15) . . ?
Sn2 S4 Sn1 88.74(15) 4 . ?
Sn1 S5 Sn2 89.83(16) . 4 ?
Sn2 S6 Sn3 95.96(15) . . ?
Sn3 S7 Sn3 88.98(16) 2 . ?
C1 N1 C2 112.9(16) . . ?
C1 N1 H1A 109.0 . . ?
C2 N1 H1A 109.0 . . ?
C1 N1 H1B 109.0 . . ?
C2 N1 H1B 109.0 . . ?
H1A N1 H1B 107.8 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C2 H2D 109.5 . . ?
H2B C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
C4 N2 C3 116(4) . . ?
C4 N2 C5 102(4) . . ?
C3 N2 C5 105(5) . . ?
C4 N2 H2A 111.1 . . ?
C3 N2 H2A 111.1 . . ?
C5 N2 H2A 111.1 . . ?
C4B N2B C3B 107(10) . . ?
C4B N2B H2E 110.3 . . ?
C3B N2B H2E 110.3 . . ?
C4B N2B H2F 110.3 . . ?
C3B N2B H2F 110.3 . . ?
H2E N2B H2F 108.5 . . ?
N2B C3B H3D 109.5 . . ?
N2B C3B H3E 109.5 . . ?
H3D C3B H3E 109.5 . . ?
N2B C3B H3F 109.5 . . ?
H3D C3B H3F 109.5 . . ?
H3E C3B H3F 109.5 . . ?
N2B C4B H4D 109.5 . . ?
N2B C4B H4E 109.5 . . ?
H4D C4B H4E 109.5 . . ?
N2B C4B H4F 109.5 . . ?
H4D C4B H4F 109.5 . . ?
H4E C4B H4F 109.5 . . ?
H1F O1W H1G 115.4 . . ?
H2H O2W H2G 106.4 . . ?
H3G O3W H3H 106.4 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.479
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.229
_exptl_crystal_recrystallization_method solvothermal
####################################################################### 
# 
# 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_FJSM-SnS-Cs
_database_code_depnum_ccdc_archive 'CCDC 1025384'
_audit_update_record             
;
2014-09-21 deposited with the CCDC.
2015-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cs2 H9 O4.50 S7 Sn3'
_chemical_formula_sum            'Cs2 H9 O4.50 S7 Sn3'
_chemical_formula_weight         927.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
Sn Sn -0.6537 1.4246 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/C'
_symmetry_space_group_name_Hall  '-C 2yC'

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

_cell_length_a                   22.363(5)
_cell_length_b                   13.0895(16)
_cell_length_c                   14.432(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.60(2)
_cell_angle_gamma                90.00
_cell_volume                     3927.6(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    781
_cell_measurement_theta_min      2.6010
_cell_measurement_theta_max      24.3510

_exptl_crystal_description       flake
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3336
_exptl_absorpt_coefficient_mu    8.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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       'ω 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            7765
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_sigmaI/netI    0.1522
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         25.03
_reflns_number_total             3467
_reflns_number_gt                1977
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0.'
_computing_publication_material  'Windows Word 2003'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0400P)²+562.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'not added'
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3467
_refine_ls_number_parameters     195
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.0922
_refine_ls_wR_factor_ref         0.2071
_refine_ls_wR_factor_gt          0.1775
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.013
_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
Sn1 Sn 0.57360(8) 0.63826(12) 0.23783(15) 0.0290(5) Uani 1 1 d . . .
Sn2 Sn 0.72788(8) 0.72178(13) 0.23669(15) 0.0323(5) Uani 1 1 d . . .
Sn3 Sn 0.69400(8) 0.45357(13) 0.24131(15) 0.0311(5) Uani 1 1 d . . .
S1 S 0.6930(3) 0.6039(5) 0.3568(5) 0.0305(16) Uani 1 1 d . . .
S2 S 0.6148(3) 0.7751(5) 0.1641(6) 0.0385(18) Uani 1 1 d . . .
S3 S 0.5774(3) 0.4705(5) 0.1670(6) 0.0370(19) Uani 1 1 d . . .
S4 S 0.4574(3) 0.6617(5) 0.1217(6) 0.0374(18) Uani 1 1 d . . .
S5 S 0.7499(3) 0.5654(5) 0.1648(6) 0.041(2) Uani 1 1 d . . .
S6 S 0.7563(4) 0.8416(5) 0.1207(6) 0.0424(19) Uani 1 1 d . . .
S7 S 0.8032(3) 0.8100(5) 0.3763(6) 0.0363(18) Uani 1 1 d . . .
Cs1 Cs 0.40358(12) 0.39654(19) 0.05625(18) 0.0698(8) Uani 1 1 d . . .
Cs2 Cs 0.84152(12) 0.6126(2) 0.5657(2) 0.0793(8) Uani 1 1 d . . .
O1 O 0.524(6) 0.219(9) 0.108(14) 0.24(2) Uani 0.50 1 d PU . .
O2 O 0.418(11) 0.188(14) 0.26(3) 0.24(2) Uani 0.25 1 d PU . .
O3 O 0.393(5) 0.098(7) 0.062(10) 0.24(2) Uani 0.50 1 d PU . .
O4 O 0.876(6) 0.541(13) 0.419(17) 0.31(4) Uani 0.50 1 d PU . .
O5 O 0.992(6) 0.542(10) 0.581(12) 0.31(4) Uani 0.50 1 d PU . .
O1B O 0.553(6) 0.207(9) 0.101(14) 0.24(3) Uani 0.50 1 d PU . .
O2B O 0.5000 0.216(9) 0.2500 0.24(2) Uani 0.50 2 d SPU . .
O3B O 0.380(5) 0.169(7) 0.116(12) 0.24(2) Uani 0.50 1 d PU . .
O4B O 0.920(7) 0.543(13) 0.414(17) 0.31(4) Uani 0.50 1 d PU . .
O5B O 0.980(7) 0.546(9) 0.706(12) 0.30(4) Uani 0.50 1 d PU . .


_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
Sn1 S4 2.391(8) 2_655 ?
Sn1 S2 2.431(7) . ?
Sn1 S3 2.437(6) . ?
Sn1 S4 2.539(7) . ?
Sn1 S1 2.628(7) . ?
Sn1 Cs1 4.241(3) 2_655 ?
Sn1 Cs2 4.279(3) 7_666 ?
Sn1 Cs1 4.481(3) 5_665 ?
Sn2 S7 2.393(7) . ?
Sn2 S5 2.426(7) . ?
Sn2 S2 2.456(7) . ?
Sn2 S6 2.540(7) . ?
Sn2 S1 2.643(7) . ?
Sn2 Cs2 4.301(3) 7_666 ?
Sn2 Cs1 4.445(3) 5_665 ?
Sn3 S6 2.392(7) 4_645 ?
Sn3 S3 2.437(7) . ?
Sn3 S5 2.438(7) . ?
Sn3 S7 2.549(7) 4_645 ?
Sn3 S1 2.585(7) . ?
Sn3 Cs1 4.307(3) 2_655 ?
Sn3 Cs1 4.489(3) 5_665 ?
S1 Cs2 3.572(7) . ?
S1 Cs1 3.951(7) 2_655 ?
S1 Cs2 4.030(7) 7_666 ?
S2 Cs1 3.791(8) 5_665 ?
S2 Cs2 3.937(8) 7_666 ?
S3 Cs1 3.745(7) . ?
S3 Cs1 3.821(8) 5_665 ?
S3 Cs1 3.978(9) 2_655 ?
S4 Sn1 2.391(8) 2_655 ?
S4 Cs1 3.680(7) . ?
S4 Cs2 3.815(7) 8_465 ?
S5 Cs2 3.719(7) 6_565 ?
S5 Cs1 3.761(9) 5_665 ?
S6 Sn3 2.392(7) 4_655 ?
S6 Cs1 3.805(8) 3 ?
S7 Sn3 2.549(7) 4_655 ?
S7 Cs2 3.627(7) . ?
S7 Cs2 3.767(8) 7_666 ?
Cs1 O3B 3.20(9) . ?
Cs1 O1 3.42(11) . ?
Cs1 O2B 3.69(8) . ?
Cs1 S5 3.761(9) 5_665 ?
Cs1 S2 3.791(8) 5_665 ?
Cs1 S6 3.805(8) 3_445 ?
Cs1 S3 3.821(8) 5_665 ?
Cs1 S1 3.951(7) 2_655 ?
Cs1 S3 3.978(9) 2_655 ?
Cs1 Sn1 4.241(3) 2_655 ?
Cs2 O4 2.67(19) . ?
Cs2 O3 3.00(9) 8_556 ?
Cs2 O5B 3.14(12) . ?
Cs2 O4B 3.40(18) . ?
Cs2 O5 3.41(13) . ?
Cs2 S5 3.719(7) 6_566 ?
Cs2 S7 3.767(8) 7_666 ?
Cs2 O3B 3.80(10) 8_556 ?
Cs2 S4 3.815(7) 8_566 ?
Cs2 S2 3.937(8) 7_666 ?
O1 O1B 0.73(14) . ?
O3 O3B 1.32(13) . ?
O3 Cs2 3.00(9) 8_455 ?
O4 O4B 1.02(19) . ?
O2B Cs1 3.69(8) 2_655 ?
O3B Cs2 3.80(10) 8_455 ?
O5B O5B 1.3(3) 2_756 ?

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
S4 Sn1 S2 123.4(3) 2_655 . ?
S4 Sn1 S3 122.5(3) 2_655 . ?
S2 Sn1 S3 113.8(3) . . ?
S4 Sn1 S4 89.9(3) 2_655 . ?
S2 Sn1 S4 94.8(2) . . ?
S3 Sn1 S4 91.0(2) . . ?
S4 Sn1 S1 90.6(2) 2_655 . ?
S2 Sn1 S1 87.4(2) . . ?
S3 Sn1 S1 86.3(2) . . ?
S4 Sn1 S1 177.1(2) . . ?
S4 Sn1 Cs1 59.95(18) 2_655 2_655 ?
S2 Sn1 Cs1 152.76(18) . 2_655 ?
S3 Sn1 Cs1 66.9(2) . 2_655 ?
S4 Sn1 Cs1 112.47(17) . 2_655 ?
S1 Sn1 Cs1 65.38(15) . 2_655 ?
S4 Sn1 Cs2 62.43(17) 2_655 7_666 ?
S2 Sn1 Cs2 65.23(19) . 7_666 ?
S3 Sn1 Cs2 152.76(17) . 7_666 ?
S4 Sn1 Cs2 116.22(17) . 7_666 ?
S1 Sn1 Cs2 66.49(14) . 7_666 ?
Cs1 Sn1 Cs2 101.23(7) 2_655 7_666 ?
S4 Sn1 Cs1 170.29(18) 2_655 5_665 ?
S2 Sn1 Cs1 57.79(19) . 5_665 ?
S3 Sn1 Cs1 58.48(19) . 5_665 ?
S4 Sn1 Cs1 80.39(18) . 5_665 ?
S1 Sn1 Cs1 99.14(16) . 5_665 ?
Cs1 Sn1 Cs1 124.17(5) 2_655 5_665 ?
Cs2 Sn1 Cs1 121.84(6) 7_666 5_665 ?
S7 Sn2 S5 125.2(3) . . ?
S7 Sn2 S2 121.1(3) . . ?
S5 Sn2 S2 113.4(3) . . ?
S7 Sn2 S6 89.3(2) . . ?
S5 Sn2 S6 95.7(2) . . ?
S2 Sn2 S6 90.7(3) . . ?
S7 Sn2 S1 90.9(2) . . ?
S5 Sn2 S1 86.8(2) . . ?
S2 Sn2 S1 86.5(2) . . ?
S6 Sn2 S1 176.8(2) . . ?
S7 Sn2 Cs2 60.84(19) . 7_666 ?
S5 Sn2 Cs2 152.69(18) . 7_666 ?
S2 Sn2 Cs2 64.71(19) . 7_666 ?
S6 Sn2 Cs2 111.40(18) . 7_666 ?
S1 Sn2 Cs2 66.02(15) . 7_666 ?
S7 Sn2 Cs1 169.25(18) . 5_665 ?
S5 Sn2 Cs1 57.8(2) . 5_665 ?
S2 Sn2 Cs1 58.46(19) . 5_665 ?
S6 Sn2 Cs1 80.02(17) . 5_665 ?
S1 Sn2 Cs1 99.74(16) . 5_665 ?
Cs2 Sn2 Cs1 122.16(6) 7_666 5_665 ?
S6 Sn3 S3 121.1(3) 4_645 . ?
S6 Sn3 S5 125.9(3) 4_645 . ?
S3 Sn3 S5 113.0(3) . . ?
S6 Sn3 S7 89.1(2) 4_645 4_645 ?
S3 Sn3 S7 93.4(2) . 4_645 ?
S5 Sn3 S7 89.9(2) . 4_645 ?
S6 Sn3 S1 92.3(2) 4_645 . ?
S3 Sn3 S1 87.3(2) . . ?
S5 Sn3 S1 87.8(2) . . ?
S7 Sn3 S1 177.8(2) 4_645 . ?
S6 Sn3 Cs1 61.63(18) 4_645 2_655 ?
S3 Sn3 Cs1 65.6(2) . 2_655 ?
S5 Sn3 Cs1 152.10(18) . 2_655 ?
S7 Sn3 Cs1 117.82(18) 4_645 2_655 ?
S1 Sn3 Cs1 64.39(15) . 2_655 ?
S6 Sn3 Cs1 167.87(19) 4_645 5_665 ?
S3 Sn3 Cs1 58.3(2) . 5_665 ?
S5 Sn3 Cs1 56.9(2) . 5_665 ?
S7 Sn3 Cs1 78.93(17) 4_645 5_665 ?
S1 Sn3 Cs1 99.65(17) . 5_665 ?
Cs1 Sn3 Cs1 122.37(7) 2_655 5_665 ?
Sn3 S1 Sn1 87.5(2) . . ?
Sn3 S1 Sn2 86.9(2) . . ?
Sn1 S1 Sn2 86.9(2) . . ?
Sn3 S1 Cs2 110.0(2) . . ?
Sn1 S1 Cs2 162.1(3) . . ?
Sn2 S1 Cs2 97.36(19) . . ?
Sn3 S1 Cs1 79.45(16) . 2_655 ?
Sn1 S1 Cs1 77.40(15) . 2_655 ?
Sn2 S1 Cs1 159.5(3) . 2_655 ?
Cs2 S1 Cs1 101.60(18) . 2_655 ?
Sn3 S1 Cs2 158.1(3) . 7_666 ?
Sn1 S1 Cs2 76.79(15) . 7_666 ?
Sn2 S1 Cs2 77.16(15) . 7_666 ?
Cs2 S1 Cs2 87.15(15) . 7_666 ?
Cs1 S1 Cs2 111.19(16) 2_655 7_666 ?
Sn1 S2 Sn2 95.8(2) . . ?
Sn1 S2 Cs1 89.4(2) . 5_665 ?
Sn2 S2 Cs1 88.0(2) . 5_665 ?
Sn1 S2 Cs2 80.7(2) . 7_666 ?
Sn2 S2 Cs2 81.0(2) . 7_666 ?
Cs1 S2 Cs2 164.3(2) 5_665 7_666 ?
Sn3 S3 Sn1 95.4(2) . . ?
Sn3 S3 Cs1 159.8(2) . . ?
Sn1 S3 Cs1 102.7(2) . . ?
Sn3 S3 Cs1 88.8(2) . 5_665 ?
Sn1 S3 Cs1 88.6(2) . 5_665 ?
Cs1 S3 Cs1 100.26(18) . 5_665 ?
Sn3 S3 Cs1 80.5(2) . 2_655 ?
Sn1 S3 Cs1 78.8(2) . 2_655 ?
Cs1 S3 Cs1 94.35(17) . 2_655 ?
Cs1 S3 Cs1 162.48(19) 5_665 2_655 ?
Sn1 S4 Sn1 88.3(3) 2_655 . ?
Sn1 S4 Cs1 85.8(2) 2_655 . ?
Sn1 S4 Cs1 102.4(2) . . ?
Sn1 S4 Cs2 83.83(19) 2_655 8_465 ?
Sn1 S4 Cs2 133.1(3) . 8_465 ?
Cs1 S4 Cs2 122.92(19) . 8_465 ?
Sn2 S5 Sn3 95.4(3) . . ?
Sn2 S5 Cs2 157.0(3) . 6_565 ?
Sn3 S5 Cs2 104.2(2) . 6_565 ?
Sn2 S5 Cs1 89.2(2) . 5_665 ?
Sn3 S5 Cs1 90.2(2) . 5_665 ?
Cs2 S5 Cs1 102.53(19) 6_565 5_665 ?
Sn3 S6 Sn2 88.9(3) 4_655 . ?
Sn3 S6 Cs1 84.8(2) 4_655 3 ?
Sn2 S6 Cs1 136.6(3) . 3 ?
Sn2 S7 Sn3 88.7(2) . 4_655 ?
Sn2 S7 Cs2 100.9(2) . . ?
Sn3 S7 Cs2 166.0(3) 4_655 . ?
Sn2 S7 Cs2 85.5(2) . 7_666 ?
Sn3 S7 Cs2 100.6(2) 4_655 7_666 ?
Cs2 S7 Cs2 90.45(17) . 7_666 ?
O3B Cs1 O1 60(2) . . ?
O3B Cs1 S4 151(3) . . ?
O1 Cs1 S4 115(2) . . ?
O3B Cs1 O2B 46(3) . . ?
O1 Cs1 O2B 37(3) . . ?
S4 Cs1 O2B 111.5(15) . . ?
O3B Cs1 S3 112(2) . . ?
O1 Cs1 S3 58(2) . . ?
S4 Cs1 S3 57.11(14) . . ?
O2B Cs1 S3 67.5(11) . . ?
O3B Cs1 S5 99(3) . 5_665 ?
O1 Cs1 S5 132(3) . 5_665 ?
S4 Cs1 S5 101.71(16) . 5_665 ?
O2B Cs1 S5 145.4(13) . 5_665 ?
S3 Cs1 S5 143.85(17) . 5_665 ?
O3B Cs1 S2 72(3) . 5_665 ?
O1 Cs1 S2 67(3) . 5_665 ?
S4 Cs1 S2 134.30(17) . 5_665 ?
O2B Cs1 S2 96.2(13) . 5_665 ?
S3 Cs1 S2 106.61(16) . 5_665 ?
S5 Cs1 S2 65.40(15) 5_665 5_665 ?
O3B Cs1 S6 60.8(16) . 3_445 ?
O1 Cs1 S6 120(2) . 3_445 ?
S4 Cs1 S6 110.24(16) . 3_445 ?
O2B Cs1 S6 90.6(4) . 3_445 ?
S3 Cs1 S6 143.15(18) . 3_445 ?
S5 Cs1 S6 68.32(17) 5_665 3_445 ?
S2 Cs1 S6 104.88(16) 5_665 3_445 ?
O3B Cs1 S3 137(3) . 5_665 ?
O1 Cs1 S3 100(3) . 5_665 ?
S4 Cs1 S3 70.10(16) . 5_665 ?
O2B Cs1 S3 135.68(12) . 5_665 ?
S3 Cs1 S3 79.74(18) . 5_665 ?
S5 Cs1 S3 64.83(15) 5_665 5_665 ?
S2 Cs1 S3 64.78(14) 5_665 5_665 ?
S6 Cs1 S3 131.84(17) 3_445 5_665 ?
O3B Cs1 S1 112.9(18) . 2_655 ?
O1 Cs1 S1 151(3) . 2_655 ?
S4 Cs1 S1 55.65(14) . 2_655 ?
O2B Cs1 S1 115.8(9) . 2_655 ?
S3 Cs1 S1 106.86(15) . 2_655 ?
S5 Cs1 S1 75.12(15) 5_665 2_655 ?
S2 Cs1 S1 140.42(16) 5_665 2_655 ?
S6 Cs1 S1 55.16(14) 3_445 2_655 ?
S3 Cs1 S1 101.43(15) 5_665 2_655 ?
O3B Cs1 S3 85(3) . 2_655 ?
O1 Cs1 S3 99(3) . 2_655 ?
S4 Cs1 S3 66.97(15) . 2_655 ?
O2B Cs1 S3 65.1(11) . 2_655 ?
S3 Cs1 S3 78.37(17) . 2_655 ?
S5 Cs1 S3 123.11(15) 5_665 2_655 ?
S2 Cs1 S3 157.70(15) 5_665 2_655 ?
S6 Cs1 S3 65.34(15) 3_445 2_655 ?
S3 Cs1 S3 137.05(8) 5_665 2_655 ?
S1 Cs1 S3 51.88(14) 2_655 2_655 ?
O3B Cs1 Sn1 120(3) . 2_655 ?
O1 Cs1 Sn1 118(3) . 2_655 ?
S4 Cs1 Sn1 34.21(12) . 2_655 ?
O2B Cs1 Sn1 93.5(14) . 2_655 ?
S3 Cs1 Sn1 70.74(11) . 2_655 ?
S5 Cs1 Sn1 109.41(12) 5_665 2_655 ?
S2 Cs1 Sn1 167.96(12) 5_665 2_655 ?
S6 Cs1 Sn1 82.04(12) 3_445 2_655 ?
S3 Cs1 Sn1 103.23(11) 5_665 2_655 ?
S1 Cs1 Sn1 37.21(10) 2_655 2_655 ?
S3 Cs1 Sn1 34.31(9) 2_655 2_655 ?
O4 Cs2 O3 56(5) . 8_556 ?
O4 Cs2 O5B 85(6) . . ?
O3 Cs2 O5B 57(3) 8_556 . ?
O4 Cs2 O4B 14(5) . . ?
O3 Cs2 O4B 56(4) 8_556 . ?
O5B Cs2 O4B 74(4) . . ?
O4 Cs2 O5 53(4) . . ?
O3 Cs2 O5 51(3) 8_556 . ?
O5B Cs2 O5 34(4) . . ?
O4B Cs2 O5 40(4) . . ?
O4 Cs2 S1 77(3) . . ?
O3 Cs2 S1 101(2) 8_556 . ?
O5B Cs2 S1 158(2) . . ?
O4B Cs2 S1 89(3) . . ?
O5 Cs2 S1 129(3) . . ?
O4 Cs2 S7 73(4) . . ?
O3 Cs2 S7 129(2) 8_556 . ?
O5B Cs2 S7 126(4) . . ?
O4B Cs2 S7 75(4) . . ?
O5 Cs2 S7 101(3) . . ?
S1 Cs2 S7 59.88(15) . . ?
O4 Cs2 S5 116(4) . 6_566 ?
O3 Cs2 S5 72.6(19) 8_556 6_566 ?
O5B Cs2 S5 98(4) . 6_566 ?
O4B Cs2 S5 125(3) . 6_566 ?
O5 Cs2 S5 118(3) . 6_566 ?
S1 Cs2 S5 80.32(17) . 6_566 ?
S7 Cs2 S5 136.49(18) . 6_566 ?
O4 Cs2 S7 142(3) . 7_666 ?
O3 Cs2 S7 128.3(18) 8_556 7_666 ?
O5B Cs2 S7 131(4) . 7_666 ?
O4B Cs2 S7 155(3) . 7_666 ?
O5 Cs2 S7 165(3) . 7_666 ?
S1 Cs2 S7 65.69(16) . 7_666 ?
S7 Cs2 S7 89.55(17) . 7_666 ?
S5 Cs2 S7 56.17(15) 6_566 7_666 ?
O4 Cs2 O3B 73(5) . 8_556 ?
O3 Cs2 O3B 18(2) 8_556 8_556 ?
O5B Cs2 O3B 60(3) . 8_556 ?
O4B Cs2 O3B 74(4) . 8_556 ?
O5 Cs2 O3B 65(3) . 8_556 ?
S1 Cs2 O3B 102(2) . 8_556 ?
S7 Cs2 O3B 144(2) . 8_556 ?
S5 Cs2 O3B 55.5(13) 6_566 8_556 ?
S7 Cs2 O3B 111.7(13) 7_666 8_556 ?
O4 Cs2 S4 94(3) . 8_566 ?
O3 Cs2 S4 118.8(19) 8_556 8_566 ?
O5B Cs2 S4 69(3) . 8_566 ?
O4B Cs2 S4 83(3) . 8_566 ?
O5 Cs2 S4 68(2) . 8_566 ?
S1 Cs2 S4 123.46(17) . 8_566 ?
S7 Cs2 S4 64.01(16) . 8_566 ?
S5 Cs2 S4 146.24(19) 6_566 8_566 ?
S7 Cs2 S4 108.46(16) 7_666 8_566 ?
O3B Cs2 S4 128.6(16) 8_556 8_566 ?
O4 Cs2 S2 151(3) . 7_666 ?
O3 Cs2 S2 114(3) 8_556 7_666 ?
O5B Cs2 S2 69(3) . 7_666 ?
O4B Cs2 S2 138(3) . 7_666 ?
O5 Cs2 S2 99(3) . 7_666 ?
S1 Cs2 S2 131.47(16) . 7_666 ?
S7 Cs2 S2 112.60(16) . 7_666 ?
S5 Cs2 S2 79.88(17) 6_566 7_666 ?
S7 Cs2 S2 66.43(15) 7_666 7_666 ?
O3B Cs2 S2 102(2) 8_556 7_666 ?
S4 Cs2 S2 66.41(15) 8_566 7_666 ?
O1B O1 Cs1 143(10) . . ?
O3B O3 Cs2 118(7) . 8_455 ?
O4B O4 Cs2 128(10) . . ?
Cs1 O2B Cs1 100(3) 2_655 . ?
O3 O3B Cs1 113(8) . . ?
O3 O3B Cs2 44(5) . 8_455 ?
Cs1 O3B Cs2 154(5) . 8_455 ?
O4 O4B Cs2 38(10) . . ?
O5B O5B Cs2 144(10) 2_756 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.649
_refine_diff_density_min         -2.377
_refine_diff_density_rms         0.361

#===End
