data_K2Sn3S7_Subcell
 
_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'K2 S7 Sn3' 
_chemical_formula_weight          658.69

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'S'  'S'   0.1246   0.1234
 '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'
 'Sn'  'Sn'  -0.6537   1.4246
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            63
_space_group_name_H-M_alt         'C m c m'
_space_group_name_Hall            '-C 2c 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, z+1/2'
 '-x, y, -z+1/2'
 'x, -y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x, y, -z-1/2'
 'x, -y, z-1/2'
 '-x, y, z'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, y+1/2, -z-1/2'
 'x+1/2, -y+1/2, z-1/2'
 '-x+1/2, y+1/2, z'
 
_cell_length_a                    3.6831(2)
_cell_length_b                    25.8877(19)
_cell_length_c                    16.8155(11)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      1603.31(18)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        'block' 
_exptl_crystal_colour             'yellow' 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     2.729          
_exptl_crystal_F_000              1200
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.320
_exptl_crystal_size_mid           0.160
_exptl_crystal_size_min           0.050
_exptl_absorpt_coefficient_mu     6.026
_shelx_estimated_absorpt_T_min    0.249
_shelx_estimated_absorpt_T_max    0.753
_exptl_absorpt_correction_type    'numerical' 
_exptl_absorpt_correction_T_min   0.249 
_exptl_absorpt_correction_T_max   0.753 
_exptl_absorpt_process_details    'X-Area' 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_measurement_device         '2-circle goniometer'
_diffrn_measurement_device_type    'STOE IPDS 2'
_diffrn_detector                   'image plate (34 cm diameter)'
_diffrn_detector_type              'STOE'
_diffrn_detector_area_resol_mean   6.67
_diffrn_source           'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage             50
_diffrn_source_current             40
_diffrn_source_power               2.00
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_radiation_monochromator    'plane graphite'
_diffrn_radiation_polarisn_norm    0
_diffrn_radiation_collimation      '0.5 mm diameter, monocapillary'
_diffrn_measurement_method         'rotation method'
_diffrn_reflns_number             13142
_diffrn_reflns_av_unetI/netI      0.0219
_diffrn_reflns_av_R_equivalents   0.0590
_diffrn_reflns_limit_h_min        -4
_diffrn_reflns_limit_h_max        4
_diffrn_reflns_limit_k_min        -34
_diffrn_reflns_limit_k_max        34
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          2.422
_diffrn_reflns_theta_max          27.991
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  0.997
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   0.997
_diffrn_reflns_point_group_measured_fraction_max   0.997
_diffrn_reflns_point_group_measured_fraction_full  0.997
_reflns_number_total              1145
_reflns_number_gt                 1072
_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        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 ?
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1110P)²+74.4974P] 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_number_reflns          1145
_refine_ls_number_parameters      45
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0796
_refine_ls_R_factor_gt            0.0749
_refine_ls_wR_factor_ref          0.2237
_refine_ls_wR_factor_gt           0.2183
_refine_ls_goodness_of_fit_ref    1.140
_refine_ls_restrained_S_all       1.140
_refine_ls_shift/su_max           0.004
_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
Sn1 Sn 0.0000 0.18670(3) 0.48613(7) 0.0257(4) Uani 1 2 d S T P . .
Sn2 Sn -0.5000 0.06612(8) 0.51825(15) 0.0346(6) Uani 0.5 2 d S T P . .
S1 S 0.0000 0.27693(12) 0.4206(2) 0.0244(7) Uani 1 2 d S T P . .
S2 S -0.5000 0.15494(15) 0.3979(3) 0.0343(9) Uani 1 2 d S T P . .
S3 S 0.0000 0.10403(15) 0.5675(3) 0.0401(10) Uani 1 2 d S T P . .
S4 S -0.5000 0.0163(3) 0.4038(8) 0.053(3) Uani 0.5 2 d S T P . .
K1 K -0.5000 0.2438(7) 0.2500 0.213(11) Uani 1 4 d S T P . .
K2 K 0.0000 0.1628(14) 0.7500 0.44(3) Uani 1 4 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
Sn1 S2 2.504(3) . ?
Sn1 S2 2.504(3) 1_655 ?
Sn1 S3 2.540(4) . ?
Sn1 S1 2.583(3) . ?
Sn1 S1 2.596(3) 13_556 ?
Sn1 S1 2.596(3) 13_456 ?
Sn2 S3 2.245(3) 1_455 ?
Sn2 S3 2.245(3) . ?
Sn2 S4 2.316(13) . ?
Sn2 S4 2.504(9) 9_456 ?
S1 Sn1 2.596(3) 13_556 ?
S1 Sn1 2.596(3) 13_456 ?
S1 K1 3.515(5) 1_655 ?
S1 K1 3.516(5) . ?
S1 K2 3.750(16) 13_456 ?
S1 K2 3.750(16) 13_556 ?
S2 Sn1 2.504(3) 1_455 ?
S2 K1 3.387(13) . ?
S3 Sn2 2.245(3) 1_655 ?
S3 K2 3.425(17) . ?
S4 Sn2 2.504(9) 9_456 ?
K1 K2 2.42(4) 13_456 ?
K1 S2 3.386(13) 10_556 ?
K1 S1 3.515(5) 10_456 ?
K1 S1 3.515(5) 1_455 ?
K1 S1 3.515(5) 10_556 ?
K1 K1 3.6831(2) 1_455 ?
K1 K1 3.6831(2) 1_655 ?
K1 K2 4.41(2) 13_556 ?
K1 K2 4.41(2) 13_356 ?
K2 K1 2.42(4) 13_456 ?
K2 S3 3.425(17) 10_557 ?
K2 K2 3.6831(2) 1_655 ?
K2 K2 3.6831(2) 1_455 ?
K2 S1 3.750(16) 6 ?
K2 S1 3.750(16) 13_456 ?
K2 S1 3.750(16) 6_455 ?
K2 S1 3.750(16) 13_556 ?
K2 K1 4.41(2) 13_556 ?
K2 K1 4.41(2) 13_356 ?
 
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 Sn1 S2 94.69(14) . 1_655 ?
S2 Sn1 S3 92.44(12) . . ?
S2 Sn1 S3 92.44(12) 1_655 . ?
S2 Sn1 S1 92.52(11) . . ?
S2 Sn1 S1 92.52(11) 1_655 . ?
S3 Sn1 S1 172.67(14) . . ?
S2 Sn1 S1 177.44(9) . 13_556 ?
S2 Sn1 S1 87.45(9) 1_655 13_556 ?
S3 Sn1 S1 88.87(10) . 13_556 ?
S1 Sn1 S1 85.97(10) . 13_556 ?
S2 Sn1 S1 87.45(9) . 13_456 ?
S2 Sn1 S1 177.44(9) 1_655 13_456 ?
S3 Sn1 S1 88.87(10) . 13_456 ?
S1 Sn1 S1 85.97(10) . 13_456 ?
S1 Sn1 S1 90.39(11) 13_556 13_456 ?
S3 Sn2 S3 110.2(2) 1_455 . ?
S3 Sn2 S4 123.35(12) 1_455 . ?
S3 Sn2 S4 123.35(12) . . ?
S3 Sn2 S4 100.3(2) 1_455 9_456 ?
S3 Sn2 S4 100.3(2) . 9_456 ?
S4 Sn2 S4 87.7(4) . 9_456 ?
Sn1 S1 Sn1 94.03(10) . 13_556 ?
Sn1 S1 Sn1 94.03(10) . 13_456 ?
Sn1 S1 Sn1 90.39(11) 13_556 13_456 ?
Sn1 S1 K1 97.3(3) . 1_655 ?
Sn1 S1 K1 102.12(10) 13_556 1_655 ?
Sn1 S1 K1 162.42(17) 13_456 1_655 ?
Sn1 S1 K1 97.3(3) . . ?
Sn1 S1 K1 162.42(17) 13_556 . ?
Sn1 S1 K1 102.12(10) 13_456 . ?
K1 S1 K1 63.18(11) 1_655 . ?
Sn1 S1 K2 134.7(5) . 13_456 ?
Sn1 S1 K2 131.3(5) 13_556 13_456 ?
Sn1 S1 K2 87.9(2) 13_456 13_456 ?
K1 S1 K2 74.6(2) 1_655 13_456 ?
K1 S1 K2 38.7(5) . 13_456 ?
Sn1 S1 K2 134.7(5) . 13_556 ?
Sn1 S1 K2 87.9(2) 13_556 13_556 ?
Sn1 S1 K2 131.3(5) 13_456 13_556 ?
K1 S1 K2 38.7(6) 1_655 13_556 ?
K1 S1 K2 74.6(2) . 13_556 ?
K2 S1 K2 58.8(3) 13_456 13_556 ?
Sn1 S2 Sn1 94.69(14) . 1_455 ?
Sn1 S2 K1 102.26(19) . . ?
Sn1 S2 K1 102.26(19) 1_455 . ?
Sn2 S3 Sn2 110.2(2) . 1_655 ?
Sn2 S3 Sn1 99.78(14) . . ?
Sn2 S3 Sn1 99.78(14) 1_655 . ?
Sn2 S3 K2 121.63(19) . . ?
Sn2 S3 K2 121.63(19) 1_655 . ?
Sn1 S3 K2 96.2(6) . . ?
Sn2 S4 Sn2 92.3(4) . 9_456 ?
K2 K1 S2 132.8(2) 13_456 10_556 ?
K2 K1 S2 132.8(2) 13_456 . ?
S2 K1 S2 94.5(5) 10_556 . ?
K2 K1 S1 75.9(3) 13_456 10_456 ?
S2 K1 S1 64.32(10) 10_556 10_456 ?
S2 K1 S1 139.9(4) . 10_456 ?
K2 K1 S1 75.9(3) 13_456 1_455 ?
S2 K1 S1 139.9(4) 10_556 1_455 ?
S2 K1 S1 64.32(10) . 1_455 ?
S1 K1 S1 109.4(2) 10_456 1_455 ?
K2 K1 S1 75.9(3) 13_456 10_556 ?
S2 K1 S1 64.32(10) 10_556 10_556 ?
S2 K1 S1 139.9(4) . 10_556 ?
S1 K1 S1 63.18(11) 10_456 10_556 ?
S1 K1 S1 151.7(6) 1_455 10_556 ?
K2 K1 S1 75.9(3) 13_456 . ?
S2 K1 S1 139.9(4) 10_556 . ?
S2 K1 S1 64.32(10) . . ?
S1 K1 S1 151.7(6) 10_456 . ?
S1 K1 S1 63.18(11) 1_455 . ?
S1 K1 S1 109.4(2) 10_556 . ?
K2 K1 K1 89.999(1) 13_456 1_455 ?
S2 K1 K1 90.0 10_556 1_455 ?
S2 K1 K1 90.0 . 1_455 ?
S1 K1 K1 58.41(5) 10_456 1_455 ?
S1 K1 K1 58.41(5) 1_455 1_455 ?
S1 K1 K1 121.59(5) 10_556 1_455 ?
S1 K1 K1 121.59(5) . 1_455 ?
K2 K1 K1 89.999(1) 13_456 1_655 ?
S2 K1 K1 90.0 10_556 1_655 ?
S2 K1 K1 90.0 . 1_655 ?
S1 K1 K1 121.59(5) 10_456 1_655 ?
S1 K1 K1 121.59(5) 1_455 1_655 ?
S1 K1 K1 58.41(5) 10_556 1_655 ?
S1 K1 K1 58.41(5) . 1_655 ?
K1 K1 K1 180.0 1_455 1_655 ?
K2 K1 K2 56.7(4) 13_456 13_556 ?
S2 K1 K2 111.9(2) 10_556 13_556 ?
S2 K1 K2 111.9(2) . 13_556 ?
S1 K1 K2 107.7(3) 10_456 13_556 ?
S1 K1 K2 107.7(3) 1_455 13_556 ?
S1 K1 K2 55.12(15) 10_556 13_556 ?
S1 K1 K2 55.12(15) . 13_556 ?
K1 K1 K2 146.7(4) 1_455 13_556 ?
K1 K1 K2 33.3(4) 1_655 13_556 ?
K2 K1 K2 56.7(4) 13_456 13_356 ?
S2 K1 K2 111.9(2) 10_556 13_356 ?
S2 K1 K2 111.9(2) . 13_356 ?
S1 K1 K2 55.12(15) 10_456 13_356 ?
S1 K1 K2 55.12(15) 1_455 13_356 ?
S1 K1 K2 107.7(3) 10_556 13_356 ?
S1 K1 K2 107.7(3) . 13_356 ?
K1 K1 K2 33.3(4) 1_455 13_356 ?
K1 K1 K2 146.7(4) 1_655 13_356 ?
K2 K1 K2 113.4(8) 13_556 13_356 ?
K1 K2 S3 116.4(6) 13_456 10_557 ?
K1 K2 S3 116.4(6) 13_456 . ?
S3 K2 S3 127.3(11) 10_557 . ?
K1 K2 K2 89.999(3) 13_456 1_655 ?
S3 K2 K2 90.0 10_557 1_655 ?
S3 K2 K2 90.0 . 1_655 ?
K1 K2 K2 89.999(1) 13_456 1_455 ?
S3 K2 K2 90.000(1) 10_557 1_455 ?
S3 K2 K2 90.000(1) . 1_455 ?
K2 K2 K2 180.0 1_655 1_455 ?
K1 K2 S1 65.4(5) 13_456 6 ?
S3 K2 S1 59.95(8) 10_557 6 ?
S3 K2 S1 150.51(6) . 6 ?
K2 K2 S1 60.59(13) 1_655 6 ?
K2 K2 S1 119.41(14) 1_455 6 ?
K1 K2 S1 65.4(5) 13_456 13_456 ?
S3 K2 S1 150.51(6) 10_557 13_456 ?
S3 K2 S1 59.95(7) . 13_456 ?
K2 K2 S1 119.41(14) 1_655 13_456 ?
K2 K2 S1 60.59(13) 1_455 13_456 ?
S1 K2 S1 130.8(10) 6 13_456 ?
K1 K2 S1 65.4(5) 13_456 6_455 ?
S3 K2 S1 59.95(7) 10_557 6_455 ?
S3 K2 S1 150.51(6) . 6_455 ?
K2 K2 S1 119.41(14) 1_655 6_455 ?
K2 K2 S1 60.59(13) 1_455 6_455 ?
S1 K2 S1 58.8(3) 6 6_455 ?
S1 K2 S1 99.8(6) 13_456 6_455 ?
K1 K2 S1 65.4(5) 13_456 13_556 ?
S3 K2 S1 150.51(6) 10_557 13_556 ?
S3 K2 S1 59.95(7) . 13_556 ?
K2 K2 S1 60.59(13) 1_655 13_556 ?
K2 K2 S1 119.41(14) 1_455 13_556 ?
S1 K2 S1 99.8(6) 6 13_556 ?
S1 K2 S1 58.8(3) 13_456 13_556 ?
S1 K2 S1 130.8(10) 6_455 13_556 ?
K1 K2 K1 56.7(4) 13_456 13_556 ?
S3 K2 K1 104.11(16) 10_557 13_556 ?
S3 K2 K1 104.11(16) . 13_556 ?
K2 K2 K1 33.3(4) 1_655 13_556 ?
K2 K2 K1 146.7(4) 1_455 13_556 ?
S1 K2 K1 50.3(2) 6 13_556 ?
S1 K2 K1 100.5(6) 13_456 13_556 ?
S1 K2 K1 100.5(6) 6_455 13_556 ?
S1 K2 K1 50.3(2) 13_556 13_556 ?
K1 K2 K1 56.7(4) 13_456 13_356 ?
S3 K2 K1 104.11(16) 10_557 13_356 ?
S3 K2 K1 104.11(16) . 13_356 ?
K2 K2 K1 146.7(4) 1_655 13_356 ?
K2 K2 K1 33.3(4) 1_455 13_356 ?
S1 K2 K1 100.5(6) 6 13_356 ?
S1 K2 K1 50.3(2) 13_456 13_356 ?
S1 K2 K1 50.3(2) 6_455 13_356 ?
S1 K2 K1 100.5(6) 13_556 13_356 ?
K1 K2 K1 113.4(8) 13_556 13_356 ?
 
_refine_diff_density_max    3.868
_refine_diff_density_min   -1.905
_refine_diff_density_rms    0.335


##### END

 
data_K2Sn3S7_supercell
 
_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'K1.92 S7.04 Sn3.04' 
_chemical_formula_weight          661.31

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'K'  'K'   0.2009   0.2494
 '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'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    13.092(3)
_cell_length_b                    16.882(2)
_cell_length_c                    7.3748(13)
_cell_angle_alpha                 90
_cell_angle_beta                  98.100(15)
_cell_angle_gamma                 90
_cell_volume                      1613.7(5)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        'block' 
_exptl_crystal_colour             'yellow' 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     2.722          
_exptl_crystal_F_000              1204
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.320
_exptl_crystal_size_mid           0.160
_exptl_crystal_size_min           0.050
_exptl_absorpt_coefficient_mu     6.029
_shelx_estimated_absorpt_T_min    0.249
_shelx_estimated_absorpt_T_max    0.753
_exptl_absorpt_correction_type    'numerical' 
_exptl_absorpt_correction_T_min   0.250 
_exptl_absorpt_correction_T_max   0.754 
_exptl_absorpt_process_details    'X-Area' 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_measurement_device         '2-circle goniometer'
_diffrn_measurement_device_type    'STOE IPDS 2'
_diffrn_detector                   'image plate (34 cm diameter)'
_diffrn_detector_type              'STOE'
_diffrn_detector_area_resol_mean   6.67
_diffrn_source           'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage             50
_diffrn_source_current             40
_diffrn_source_power               2.00
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_radiation_monochromator    'plane graphite'
_diffrn_radiation_polarisn_norm    0
_diffrn_radiation_collimation      '0.5 mm diameter, monocapillary'
_diffrn_measurement_method         'rotation method'
_diffrn_reflns_number             37136
_diffrn_reflns_av_unetI/netI      0.0512
_diffrn_reflns_av_R_equivalents   0.0944
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -25
_diffrn_reflns_limit_k_max        25
_diffrn_reflns_limit_l_min        -10
_diffrn_reflns_limit_l_max        11
_diffrn_reflns_theta_min          2.413
_diffrn_reflns_theta_max          32.010
_diffrn_reflns_theta_full         25.240
_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              5540
_reflns_number_gt                 3714
_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        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refined as a 2-component 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)+(0.1417P)²+21.5465P] 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        0.0019(5)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          5540
_refine_ls_number_parameters      121
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.1410
_refine_ls_R_factor_gt            0.1063
_refine_ls_wR_factor_ref          0.3100
_refine_ls_wR_factor_gt           0.2807
_refine_ls_goodness_of_fit_ref    1.135
_refine_ls_restrained_S_all       1.135
_refine_ls_shift/su_max           0.063
_refine_ls_shift/su_mean          0.010
 
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
Sn1 Sn 0.12644(7) 0.51425(8) 0.1577(2) 0.0310(3) Uani 1 1 d . . . . .
Sn2 Sn 0.12670(7) 0.51351(8) 0.65342(19) 0.0300(3) Uani 1 1 d . . . . .
Sn3 Sn 0.36902(10) 0.48174(9) -0.0319(4) 0.0340(4) Uani 0.730(4) 1 d . . P . .
Sn4 Sn 0.3634(3) 0.4812(4) 0.4634(13) 0.0734(19) Uani 0.311(5) 1 d . . P . .
S1 S -0.0543(3) 0.5785(2) 0.1033(6) 0.0291(7) Uani 1 1 d . . . . .
S2 S 0.2926(4) 0.4315(3) 0.2125(8) 0.0382(11) Uani 1 1 d . . . . .
S3 S 0.2930(4) 0.4338(4) 0.6886(10) 0.0478(14) Uani 1 1 d . . . . .
S4 S 0.1865(3) 0.6046(2) 0.4258(8) 0.0338(7) Uani 1 1 d . . . . .
S5 S 0.1950(3) 0.5996(2) -0.0756(8) 0.0412(9) Uani 1 1 d . . . . .
S6 S 0.0533(2) 0.4205(2) 0.3936(6) 0.0278(7) Uani 1 1 d . . . . .
S7 S 0.4706(4) 0.5986(4) -0.0193(13) 0.0473(14) Uani 0.730(4) 1 d . . P . .
S8 S 0.4534(9) 0.5683(9) 0.498(3) 0.0473(14) Uani 0.311(5) 1 d . . P . .
K1A K 0.0133(9) 0.7525(7) 0.412(2) 0.101(4) Uiso 0.673(17) 1 d . . P . .
K1B K 0.1665(17) 0.2491(13) 0.624(3) 0.101(4) Uiso 0.419(16) 1 d . . P . .
K3 K 0.331(4) 0.747(4) 0.662(11) 0.45(3) Uiso 0.82(2) 1 d . . 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
Sn1 S5 2.505(5) . ?
Sn1 S4 2.533(5) . ?
Sn1 S1 2.556(4) 3_565 ?
Sn1 S2 2.570(5) . ?
Sn1 S1 2.583(4) . ?
Sn1 S6 2.630(4) . ?
Sn2 S4 2.483(5) . ?
Sn2 S5 2.531(6) 1_556 ?
Sn2 S3 2.542(5) . ?
Sn2 S6 2.558(4) . ?
Sn2 S6 2.586(3) 3_566 ?
Sn2 S1 2.647(4) 3_566 ?
Sn3 S3 2.305(8) 1_554 ?
Sn3 S2 2.341(5) . ?
Sn3 S7 2.374(7) . ?
Sn3 S7 2.483(6) 3_665 ?
Sn4 S8 1.879(16) . ?
Sn4 S2 2.122(11) . ?
Sn4 S3 2.163(10) . ?
Sn4 S8 2.518(13) 3_666 ?
S1 Sn1 2.556(4) 3_565 ?
S1 Sn2 2.647(4) 3_566 ?
S1 K1A 3.357(13) 4_575 ?
S1 K1B 3.55(2) 2 ?
S1 K1A 3.746(14) . ?
S2 K1B 3.48(2) 4_565 ?
S3 Sn3 2.305(8) 1_556 ?
S3 K1B 3.53(2) . ?
S4 K1A 3.364(13) . ?
S4 K3 3.38(7) . ?
S5 Sn2 2.531(6) 1_554 ?
S5 K1A 3.440(13) 4_575 ?
S5 K3 3.48(7) 4_575 ?
S5 K3 3.74(7) 1_554 ?
S6 Sn2 2.585(3) 3_566 ?
S6 K1A 3.421(13) 3_566 ?
S6 K1B 3.57(2) . ?
S6 K1A 3.651(14) 2_545 ?
S7 Sn3 2.483(6) 3_665 ?
S7 K3 3.56(7) 4_575 ?
S7 K3 3.73(7) 1_554 ?
S8 Sn4 2.518(13) 3_666 ?
S8 K3 3.69(7) . ?
K1A K1B 2.33(2) 3_566 ?
K1A S1 3.357(13) 4_576 ?
K1A S6 3.420(13) 3_566 ?
K1A S5 3.440(13) 4_576 ?
K1A S6 3.651(14) 2 ?
K1A K1A 3.6883(9) 4_576 ?
K1A K1A 3.6884(9) 4_575 ?
K1A K3 4.30(6) . ?
K1A K1B 4.31(3) 2 ?
K1A K1B 4.42(3) 2_556 ?
K1B K1A 2.33(2) 3_566 ?
K1B S2 3.48(2) 4_566 ?
K1B S1 3.55(2) 2_545 ?
K1B K1B 3.6875(8) 4_566 ?
K1B K1B 3.6875(8) 4_565 ?
K1B K1A 4.31(3) 2_545 ?
K1B K1A 4.42(3) 2_546 ?
K3 S5 3.48(7) 4_576 ?
K3 S7 3.56(7) 4_576 ?
K3 K3 3.689(5) 4_575 ?
K3 K3 3.689(5) 4_576 ?
K3 S7 3.73(7) 1_556 ?
K3 S5 3.74(7) 1_556 ?
K3 K1A 4.78(6) 4_576 ?
 
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 S4 95.04(14) . . ?
S5 Sn1 S1 88.02(15) . 3_565 ?
S4 Sn1 S1 176.02(13) . 3_565 ?
S5 Sn1 S2 92.51(15) . . ?
S4 Sn1 S2 92.40(17) . . ?
S1 Sn1 S2 90.00(16) 3_565 . ?
S5 Sn1 S1 93.49(14) . . ?
S4 Sn1 S1 92.59(14) . . ?
S1 Sn1 S1 84.68(14) 3_565 . ?
S2 Sn1 S1 171.83(15) . . ?
S5 Sn1 S6 177.93(16) . . ?
S4 Sn1 S6 87.00(14) . . ?
S1 Sn1 S6 89.96(12) 3_565 . ?
S2 Sn1 S6 87.00(14) . . ?
S1 Sn1 S6 86.81(12) . . ?
S4 Sn2 S5 93.92(13) . 1_556 ?
S4 Sn2 S3 92.84(18) . . ?
S5 Sn2 S3 91.2(2) 1_556 . ?
S4 Sn2 S6 89.67(14) . . ?
S5 Sn2 S6 176.41(14) 1_556 . ?
S3 Sn2 S6 88.72(18) . . ?
S4 Sn2 S6 90.62(13) . 3_566 ?
S5 Sn2 S6 94.14(15) 1_556 3_566 ?
S3 Sn2 S6 173.42(18) . 3_566 ?
S6 Sn2 S6 85.70(14) . 3_566 ?
S4 Sn2 S1 176.91(13) . 3_566 ?
S5 Sn2 S1 85.54(14) 1_556 3_566 ?
S3 Sn2 S1 90.21(18) . 3_566 ?
S6 Sn2 S1 90.87(12) . 3_566 ?
S6 Sn2 S1 86.39(12) 3_566 3_566 ?
S3 Sn3 S2 112.58(16) 1_554 . ?
S3 Sn3 S7 119.7(3) 1_554 . ?
S2 Sn3 S7 124.7(3) . . ?
S3 Sn3 S7 101.2(3) 1_554 3_665 ?
S2 Sn3 S7 97.4(2) . 3_665 ?
S7 Sn3 S7 89.5(2) . 3_665 ?
S8 Sn4 S2 128.1(8) . . ?
S8 Sn4 S3 120.7(8) . . ?
S2 Sn4 S3 110.0(3) . . ?
S8 Sn4 S8 71.0(7) . 3_666 ?
S2 Sn4 S8 104.9(6) . 3_666 ?
S3 Sn4 S8 107.0(6) . 3_666 ?
Sn1 S1 Sn1 95.32(14) 3_565 . ?
Sn1 S1 Sn2 91.23(12) 3_565 3_566 ?
Sn1 S1 Sn2 93.22(12) . 3_566 ?
Sn1 S1 K1A 107.2(3) 3_565 4_575 ?
Sn1 S1 K1A 97.6(2) . 4_575 ?
Sn2 S1 K1A 157.6(3) 3_566 4_575 ?
Sn1 S1 K1B 93.3(4) 3_565 2 ?
Sn1 S1 K1B 136.4(4) . 2 ?
Sn2 S1 K1B 129.3(4) 3_566 2 ?
K1A S1 K1B 39.4(4) 4_575 2 ?
Sn1 S1 K1A 165.6(2) 3_565 . ?
Sn1 S1 K1A 95.8(2) . . ?
Sn2 S1 K1A 97.2(2) 3_566 . ?
K1A S1 K1A 62.29(10) 4_575 . ?
K1B S1 K1A 72.4(4) 2 . ?
Sn4 S2 Sn3 110.3(3) . . ?
Sn4 S2 Sn1 100.2(3) . . ?
Sn3 S2 Sn1 97.21(19) . . ?
Sn4 S2 K1B 130.3(5) . 4_565 ?
Sn3 S2 K1B 114.6(4) . 4_565 ?
Sn1 S2 K1B 94.5(4) . 4_565 ?
Sn4 S3 Sn3 112.3(3) . 1_556 ?
Sn4 S3 Sn2 100.2(3) . . ?
Sn3 S3 Sn2 99.3(2) 1_556 . ?
Sn4 S3 K1B 117.8(5) . . ?
Sn3 S3 K1B 124.4(5) 1_556 . ?
Sn2 S3 K1B 94.3(4) . . ?
Sn2 S4 Sn1 93.58(12) . . ?
Sn2 S4 K1A 101.8(3) . . ?
Sn1 S4 K1A 106.8(3) . . ?
Sn2 S4 K3 107.3(13) . . ?
Sn1 S4 K3 156.8(12) . . ?
K1A S4 K3 79.3(10) . . ?
Sn1 S5 Sn2 95.21(13) . 1_554 ?
Sn1 S5 K1A 97.0(3) . 4_575 ?
Sn2 S5 K1A 103.3(3) 1_554 4_575 ?
Sn1 S5 K3 106.9(12) . 4_575 ?
Sn2 S5 K3 157.7(12) 1_554 4_575 ?
K1A S5 K3 76.9(10) 4_575 4_575 ?
Sn1 S5 K3 167.9(11) . 1_554 ?
Sn2 S5 K3 96.5(12) 1_554 1_554 ?
K1A S5 K3 83.2(9) 4_575 1_554 ?
K3 S5 K3 61.3(5) 4_575 1_554 ?
Sn2 S6 Sn2 94.31(14) . 3_566 ?
Sn2 S6 Sn1 89.60(11) . . ?
Sn2 S6 Sn1 93.56(12) 3_566 . ?
Sn2 S6 K1A 107.5(3) . 3_566 ?
Sn2 S6 K1A 98.2(2) 3_566 3_566 ?
Sn1 S6 K1A 158.3(3) . 3_566 ?
Sn2 S6 K1B 93.1(4) . . ?
Sn2 S6 K1B 136.2(4) 3_566 . ?
Sn1 S6 K1B 129.6(4) . . ?
K1A S6 K1B 38.9(4) 3_566 . ?
Sn2 S6 K1A 166.2(2) . 2_545 ?
Sn2 S6 K1A 96.8(2) 3_566 2_545 ?
Sn1 S6 K1A 97.9(2) . 2_545 ?
K1A S6 K1A 62.77(9) 3_566 2_545 ?
K1B S6 K1A 73.2(4) . 2_545 ?
Sn3 S7 Sn3 90.5(2) . 3_665 ?
Sn3 S7 K3 108.0(10) . 4_575 ?
Sn3 S7 K3 144.4(11) 3_665 4_575 ?
Sn3 S7 K3 108.0(10) . 1_554 ?
Sn3 S7 K3 142.3(10) 3_665 1_554 ?
K3 S7 K3 60.8(5) 4_575 1_554 ?
Sn4 S8 Sn4 109.0(7) . 3_666 ?
Sn4 S8 K3 112.9(11) . . ?
Sn4 S8 K3 133.3(11) 3_666 . ?
K1B K1A S1 74.7(6) 3_566 4_576 ?
K1B K1A S4 131.3(7) 3_566 . ?
S1 K1A S4 146.6(5) 4_576 . ?
K1B K1A S6 74.0(6) 3_566 3_566 ?
S1 K1A S6 116.8(4) 4_576 3_566 ?
S4 K1A S6 64.2(2) . 3_566 ?
K1B K1A S5 134.0(7) 3_566 4_576 ?
S1 K1A S5 66.1(2) 4_576 4_576 ?
S4 K1A S5 94.5(3) . 4_576 ?
S6 K1A S5 145.6(4) 3_566 4_576 ?
K1B K1A S6 77.8(7) 3_566 2 ?
S1 K1A S6 62.9(2) 4_576 2 ?
S4 K1A S6 134.2(4) . 2 ?
S6 K1A S6 150.4(4) 3_566 2 ?
S5 K1A S6 63.7(2) 4_576 2 ?
K1B K1A K1A 88.4(7) 3_566 4_576 ?
S1 K1A K1A 64.0(4) 4_576 4_576 ?
S4 K1A K1A 92.7(4) . 4_576 ?
S6 K1A K1A 61.7(4) 3_566 4_576 ?
S5 K1A K1A 95.0(4) 4_576 4_576 ?
S6 K1A K1A 126.9(5) 2 4_576 ?
K1B K1A K1A 91.6(7) 3_566 4_575 ?
S1 K1A K1A 118.5(5) 4_576 4_575 ?
S4 K1A K1A 85.3(4) . 4_575 ?
S6 K1A K1A 115.8(5) 3_566 4_575 ?
S5 K1A K1A 86.9(4) 4_576 4_575 ?
S6 K1A K1A 55.5(3) 2 4_575 ?
K1A K1A K1A 177.4(8) 4_576 4_575 ?
K1B K1A S1 76.9(7) 3_566 . ?
S1 K1A S1 150.3(4) 4_576 . ?
S4 K1A S1 62.4(2) . . ?
S6 K1A S1 62.1(2) 3_566 . ?
S5 K1A S1 133.5(4) 4_576 . ?
S6 K1A S1 102.6(4) 2 . ?
K1A K1A S1 123.8(5) 4_576 . ?
K1A K1A S1 53.7(3) 4_575 . ?
K1B K1A K3 161.3(14) 3_566 . ?
S1 K1A K3 97.8(10) 4_576 . ?
S4 K1A K3 50.5(10) . . ?
S6 K1A K3 95.1(10) 3_566 . ?
S5 K1A K3 51.9(10) 4_576 . ?
S6 K1A K3 114.5(11) 2 . ?
K1A K1A K3 73.0(10) 4_576 . ?
K1A K1A K3 107.0(10) 4_575 . ?
S1 K1A K3 111.9(10) . . ?
K1B K1A K1B 58.8(6) 3_566 2 ?
S1 K1A K1B 104.7(4) 4_576 2 ?
S4 K1A K1B 107.3(5) . 2 ?
S6 K1A K1B 103.6(4) 3_566 2 ?
S5 K1A K1B 108.7(5) 4_576 2 ?
S6 K1A K1B 52.5(4) 2 2 ?
K1A K1A K1B 147.2(3) 4_576 2 ?
K1A K1A K1B 32.8(3) 4_575 2 ?
S1 K1A K1B 51.7(4) . 2 ?
K3 K1A K1B 139.7(11) . 2 ?
K1B K1A K1B 56.6(6) 3_566 2_556 ?
S1 K1A K1B 59.0(4) 4_576 2_556 ?
S4 K1A K1B 113.4(5) . 2_556 ?
S6 K1A K1B 57.9(4) 3_566 2_556 ?
S5 K1A K1B 115.5(5) 4_576 2_556 ?
S6 K1A K1B 112.4(4) 2 2_556 ?
K1A K1A K1B 31.8(3) 4_576 2_556 ?
K1A K1A K1B 148.1(4) 4_575 2_556 ?
S1 K1A K1B 110.8(4) . 2_556 ?
K3 K1A K1B 104.8(11) . 2_556 ?
K1B K1A K1B 115.4(5) 2 2_556 ?
K1A K1B S2 117.1(8) 3_566 4_566 ?
K1A K1B S3 118.2(8) 3_566 . ?
S2 K1B S3 123.1(6) 4_566 . ?
K1A K1B S1 65.9(6) 3_566 2_545 ?
S2 K1B S1 62.1(4) 4_566 2_545 ?
S3 K1B S1 159.4(8) . 2_545 ?
K1A K1B S6 67.1(6) 3_566 . ?
S2 K1B S6 162.2(7) 4_566 . ?
S3 K1B S6 60.3(4) . . ?
S1 K1B S6 108.5(6) 2_545 . ?
K1A K1B K1B 88.4(7) 3_566 4_566 ?
S2 K1B K1B 83.5(7) 4_566 4_566 ?
S3 K1B K1B 85.7(7) . 4_566 ?
S1 K1B K1B 114.9(8) 2_545 4_566 ?
S6 K1B K1B 114.3(8) . 4_566 ?
K1A K1B K1B 91.6(7) 3_566 4_565 ?
S2 K1B K1B 97.3(8) 4_566 4_565 ?
S3 K1B K1B 93.5(8) . 4_565 ?
S1 K1B K1B 65.9(6) 2_545 4_565 ?
S6 K1B K1B 64.9(6) . 4_565 ?
K1B K1B K1B 179.1(14) 4_566 4_565 ?
K1A K1B K1A 58.9(6) 3_566 2_545 ?
S2 K1B K1A 111.5(6) 4_566 2_545 ?
S3 K1B K1A 107.3(6) . 2_545 ?
S1 K1B K1A 56.0(4) 2_545 2_545 ?
S6 K1B K1A 54.2(4) . 2_545 ?
K1B K1B K1A 147.2(3) 4_566 2_545 ?
K1B K1B K1A 32.8(3) 4_565 2_545 ?
K1A K1B K1A 56.6(6) 3_566 2_546 ?
S2 K1B K1A 99.0(6) 4_566 2_546 ?
S3 K1B K1A 100.1(6) . 2_546 ?
S1 K1B K1A 98.4(5) 2_545 2_546 ?
S6 K1B K1A 97.3(5) . 2_546 ?
K1B K1B K1A 31.8(3) 4_566 2_546 ?
K1B K1B K1A 148.1(3) 4_565 2_546 ?
K1A K1B K1A 115.4(5) 2_545 2_546 ?
S4 K3 S5 93.6(16) . 4_576 ?
S4 K3 S7 127(2) . 4_576 ?
S5 K3 S7 61.1(13) 4_576 4_576 ?
S4 K3 K3 65.5(18) . 4_575 ?
S5 K3 K3 62.9(19) 4_576 4_575 ?
S7 K3 K3 61.9(19) 4_576 4_575 ?
S4 K3 K3 117(3) . 4_576 ?
S5 K3 K3 114(3) 4_576 4_576 ?
S7 K3 K3 115(3) 4_576 4_576 ?
K3 K3 K3 176(5) 4_575 4_576 ?
S4 K3 S8 59.4(12) . . ?
S5 K3 S8 131(2) 4_576 . ?
S7 K3 S8 101.8(15) 4_576 . ?
K3 K3 S8 69(2) 4_575 . ?
K3 K3 S8 114(3) 4_576 . ?
S4 K3 S7 92.2(17) . 1_556 ?
S5 K3 S7 171(2) 4_576 1_556 ?
S7 K3 S7 119.7(14) 4_576 1_556 ?
K3 K3 S7 126(2) 4_575 1_556 ?
K3 K3 S7 57.3(17) 4_576 1_556 ?
S8 K3 S7 57.5(11) . 1_556 ?
S4 K3 S5 61.7(11) . 1_556 ?
S5 K3 S5 120.6(14) 4_576 1_556 ?
S7 K3 S5 171(2) 4_576 1_556 ?
K3 K3 S5 127(3) 4_575 1_556 ?
K3 K3 S5 55.7(17) 4_576 1_556 ?
S8 K3 S5 83.6(15) . 1_556 ?
S7 K3 S5 57.1(11) 1_556 1_556 ?
S4 K3 K1A 50.2(8) . . ?
S5 K3 K1A 51.2(8) 4_576 . ?
S7 K3 K1A 109.9(18) 4_576 . ?
K3 K3 K1A 73.0(10) 4_575 . ?
K3 K3 K1A 106.9(10) 4_576 . ?
S8 K3 K1A 108.5(17) . . ?
S7 K3 K1A 130.1(18) 1_556 . ?
S5 K3 K1A 74.8(9) 1_556 . ?
S4 K3 K1A 75.4(10) . 4_576 ?
S5 K3 K1A 77.4(10) 4_576 4_576 ?
S7 K3 K1A 131.6(18) 4_576 4_576 ?
K3 K3 K1A 120.6(9) 4_575 4_576 ?
K3 K3 K1A 59.4(9) 4_576 4_576 ?
S8 K3 K1A 124.8(17) . 4_576 ?
S7 K3 K1A 97.8(15) 1_556 4_576 ?
S5 K3 K1A 45.7(7) 1_556 4_576 ?
K1A K3 K1A 47.6(5) . 4_576 ?
 
_refine_diff_density_max    4.342
_refine_diff_density_min   -2.783
_refine_diff_density_rms    0.409
