# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1938687'
loop_
_audit_author_name
_audit_author_address
'Svilen Bobev'
;University of Delaware
United States of America
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ca4 Li Sn6'
_chemical_formula_weight         879.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

_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+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   9.2035(4)
_cell_length_b                   8.8019(5)
_cell_length_c                   14.9400(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1210.26(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4536
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      33.30

_exptl_crystal_description       block
_exptl_crystal_colour            grey
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.826
_exptl_crystal_F_000             1532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    13.823
_shelx_estimated_absorpt_T_min   0.317
_shelx_estimated_absorpt_T_max   0.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_T_max  0.34
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12944
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.213
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1448
_reflns_number_gt                1334
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0145P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00161(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1448
_refine_ls_number_parameters     57
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0169
_refine_ls_wR_factor_ref         0.0357
_refine_ls_wR_factor_gt          0.0349
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.12107(7) 0.39671(8) 0.10905(5) 0.01314(16) Uani 1 1 d . . . . .
Ca2 Ca 0.74343(11) 0.26663(12) 0.2500 0.0135(2) Uani 1 2 d S T P . .
Ca3 Ca 0.51224(10) 0.2500 0.0000 0.0122(2) Uani 1 2 d S T P . .
Li1 Li 0.3739(9) 0.2100(10) 0.2500 0.0164(19) Uani 1 2 d S T P . .
Sn1 Sn 0.24995(2) 0.03242(3) 0.08824(2) 0.01115(8) Uani 1 1 d . . . . .
Sn2 Sn 0.45439(3) 0.48538(3) 0.15639(2) 0.01146(8) Uani 1 1 d . . . . .
Sn3 Sn 0.07615(3) 0.10267(4) 0.2500 0.01088(9) Uani 1 2 d S T P . .
Sn4 Sn 0.86251(4) 0.2500 0.0000 0.01807(10) Uani 1 2 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
Ca1 Sn4 3.1598(8) 1_455 ?
Ca1 Sn1 3.2380(8) 4 ?
Ca1 Sn2 3.2435(7) . ?
Ca1 Sn3 3.3189(8) 3 ?
Ca1 Sn3 3.3620(8) . ?
Ca1 Sn1 3.4329(8) . ?
Ca1 Sn4 3.5139(8) 5_665 ?
Ca1 Li1 3.543(7) . ?
Ca1 Sn1 3.6310(7) 8_565 ?
Ca1 Ca2 4.0732(12) 3_655 ?
Ca1 Ca3 4.1573(11) . ?
Ca1 Ca1 4.1579(15) 4 ?
Ca2 Sn1 3.3641(8) 3_655 ?
Ca2 Sn1 3.3641(8) 8_665 ?
Ca2 Sn2 3.3762(10) 8_655 ?
Ca2 Sn2 3.3762(10) 3_645 ?
Ca2 Sn3 3.3852(11) 1_655 ?
Ca2 Sn3 3.3920(11) 3_655 ?
Ca2 Li1 3.437(9) . ?
Ca2 Sn2 3.5693(10) . ?
Ca2 Sn2 3.5693(10) 6_556 ?
Ca2 Ca1 4.0732(12) 8_655 ?
Ca2 Ca1 4.0732(12) 3_645 ?
Ca2 Ca1 4.2219(11) 6_656 ?
Ca3 Sn2 3.1678(3) . ?
Ca3 Sn2 3.1678(3) 4 ?
Ca3 Sn4 3.2237(10) . ?
Ca3 Sn2 3.3133(3) 8_655 ?
Ca3 Sn2 3.3133(3) 5_665 ?
Ca3 Sn1 3.3515(7) 4 ?
Ca3 Sn1 3.3516(7) . ?
Ca3 Sn1 3.5648(6) 8_665 ?
Ca3 Sn1 3.5648(6) 5_655 ?
Ca3 Li1 3.962(3) . ?
Ca3 Li1 3.962(3) 7_565 ?
Li1 Sn2 2.891(8) 8_655 ?
Li1 Sn2 2.891(8) 3_645 ?
Li1 Sn2 2.895(8) . ?
Li1 Sn2 2.895(8) 6_556 ?
Li1 Sn3 2.899(9) . ?
Li1 Sn1 3.096(6) . ?
Li1 Sn1 3.096(6) 6_556 ?
Li1 Ca1 3.543(7) 6_556 ?
Li1 Ca3 3.962(3) 6_556 ?
Sn1 Sn2 2.9346(3) 8_655 ?
Sn1 Sn3 2.9633(3) . ?
Sn1 Sn4 2.9981(3) 5_655 ?
Sn1 Ca1 3.2380(8) 4 ?
Sn1 Ca2 3.3641(8) 3_645 ?
Sn1 Ca3 3.5648(6) 5_655 ?
Sn1 Ca1 3.6309(7) 8 ?
Sn2 Sn2 2.7971(5) 6_556 ?
Sn2 Li1 2.891(8) 3_655 ?
Sn2 Sn1 2.9347(3) 8_665 ?
Sn2 Ca3 3.3133(3) 5_665 ?
Sn2 Ca2 3.3762(10) 3_655 ?
Sn3 Sn1 2.9634(3) 6_556 ?
Sn3 Ca1 3.3189(8) 8 ?
Sn3 Ca1 3.3189(8) 3_545 ?
Sn3 Ca1 3.3620(8) 6_556 ?
Sn3 Ca2 3.3852(11) 1_455 ?
Sn3 Ca2 3.3921(11) 3_645 ?
Sn4 Sn1 2.9982(3) 5_655 ?
Sn4 Sn1 2.9982(3) 8_665 ?
Sn4 Ca1 3.1598(8) 1_655 ?
Sn4 Ca1 3.1598(8) 4_655 ?
Sn4 Ca1 3.5139(8) 5_665 ?
Sn4 Ca1 3.5139(8) 8_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sn4 Ca1 Sn1 83.410(19) 1_455 4 ?
Sn4 Ca1 Sn2 157.37(3) 1_455 . ?
Sn1 Ca1 Sn2 78.792(17) 4 . ?
Sn4 Ca1 Sn3 97.962(19) 1_455 3 ?
Sn1 Ca1 Sn3 132.28(2) 4 3 ?
Sn2 Ca1 Sn3 104.33(2) . 3 ?
Sn4 Ca1 Sn3 85.167(18) 1_455 . ?
Sn1 Ca1 Sn3 139.77(3) 4 . ?
Sn2 Ca1 Sn3 99.50(2) . . ?
Sn3 Ca1 Sn3 87.469(18) 3 . ?
Sn4 Ca1 Sn1 80.318(18) 1_455 . ?
Sn1 Ca1 Sn1 88.332(19) 4 . ?
Sn2 Ca1 Sn1 85.278(17) . . ?
Sn3 Ca1 Sn1 139.17(2) 3 . ?
Sn3 Ca1 Sn1 51.699(13) . . ?
Sn4 Ca1 Sn4 98.91(2) 1_455 5_665 ?
Sn1 Ca1 Sn4 52.532(12) 4 5_665 ?
Sn2 Ca1 Sn4 81.226(17) . 5_665 ?
Sn3 Ca1 Sn4 80.463(18) 3 5_665 ?
Sn3 Ca1 Sn4 167.67(3) . 5_665 ?
Sn1 Ca1 Sn4 140.33(2) . 5_665 ?
Sn4 Ca1 Li1 127.70(14) 1_455 . ?
Sn1 Ca1 Li1 112.94(10) 4 . ?
Sn2 Ca1 Li1 50.26(14) . . ?
Sn3 Ca1 Li1 103.62(9) 3 . ?
Sn3 Ca1 Li1 49.56(14) . . ?
Sn1 Ca1 Li1 52.66(12) . . ?
Sn4 Ca1 Li1 131.14(15) 5_665 . ?
Sn4 Ca1 Sn1 51.834(12) 1_455 8_565 ?
Sn1 Ca1 Sn1 101.72(2) 4 8_565 ?
Sn2 Ca1 Sn1 145.99(2) . 8_565 ?
Sn3 Ca1 Sn1 50.231(12) 3 8_565 ?
Sn3 Ca1 Sn1 101.026(19) . 8_565 ?
Sn1 Ca1 Sn1 128.64(2) . 8_565 ?
Sn4 Ca1 Sn1 73.118(15) 5_665 8_565 ?
Li1 Ca1 Sn1 145.22(10) . 8_565 ?
Sn4 Ca1 Ca2 145.47(3) 1_455 3_655 ?
Sn1 Ca1 Ca2 101.80(2) 4 3_655 ?
Sn2 Ca1 Ca2 53.513(18) . 3_655 ?
Sn3 Ca1 Ca2 53.331(18) 3 3_655 ?
Sn3 Ca1 Ca2 109.22(2) . 3_655 ?
Sn1 Ca1 Ca2 133.45(2) . 3_655 ?
Sn4 Ca1 Ca2 61.257(15) 5_665 3_655 ?
Li1 Ca1 Ca2 82.10(13) . 3_655 ?
Sn1 Ca1 Ca2 93.97(2) 8_565 3_655 ?
Sn4 Ca1 Ca3 108.85(2) 1_455 . ?
Sn1 Ca1 Ca3 52.108(11) 4 . ?
Sn2 Ca1 Ca3 48.786(12) . . ?
Sn3 Ca1 Ca3 153.12(2) 3 . ?
Sn3 Ca1 Ca3 96.479(17) . . ?
Sn1 Ca1 Ca3 51.329(11) . . ?
Sn4 Ca1 Ca3 93.205(17) 5_665 . ?
Li1 Ca1 Ca3 61.31(9) . . ?
Sn1 Ca1 Ca3 152.01(2) 8_565 . ?
Ca2 Ca1 Ca3 100.71(2) 3_655 . ?
Sn4 Ca1 Ca1 48.857(14) 1_455 4 ?
Sn1 Ca1 Ca1 53.575(17) 4 4 ?
Sn2 Ca1 Ca1 108.683(14) . 4 ?
Sn3 Ca1 Ca1 146.773(13) 3 4 ?
Sn3 Ca1 Ca1 90.73(2) . 4 ?
Sn1 Ca1 Ca1 49.373(16) . 4 ?
Sn4 Ca1 Ca1 100.74(3) 5_665 4 ?
Li1 Ca1 Ca1 100.23(11) . 4 ?
Sn1 Ca1 Ca1 97.887(15) 8_565 4 ?
Ca2 Ca1 Ca1 154.38(2) 3_655 4 ?
Ca3 Ca1 Ca1 59.996(12) . 4 ?
Sn1 Ca2 Sn1 91.84(3) 3_655 8_665 ?
Sn1 Ca2 Sn2 144.81(3) 3_655 8_655 ?
Sn1 Ca2 Sn2 102.831(13) 8_665 8_655 ?
Sn1 Ca2 Sn2 102.831(13) 3_655 3_645 ?
Sn1 Ca2 Sn2 144.81(3) 8_665 3_645 ?
Sn2 Ca2 Sn2 48.943(17) 8_655 3_645 ?
Sn1 Ca2 Sn3 106.27(2) 3_655 1_655 ?
Sn1 Ca2 Sn3 106.27(2) 8_665 1_655 ?
Sn2 Ca2 Sn3 100.09(3) 8_655 1_655 ?
Sn2 Ca2 Sn3 100.09(3) 3_645 1_655 ?
Sn1 Ca2 Sn3 52.029(15) 3_655 3_655 ?
Sn1 Ca2 Sn3 52.029(15) 8_665 3_655 ?
Sn2 Ca2 Sn3 154.600(12) 8_655 3_655 ?
Sn2 Ca2 Sn3 154.600(12) 3_645 3_655 ?
Sn3 Ca2 Sn3 85.92(2) 1_655 3_655 ?
Sn1 Ca2 Li1 96.82(10) 3_655 . ?
Sn1 Ca2 Li1 96.82(10) 8_665 . ?
Sn2 Ca2 Li1 50.21(13) 8_655 . ?
Sn2 Ca2 Li1 50.21(13) 3_645 . ?
Sn3 Ca2 Li1 146.42(15) 1_655 . ?
Sn3 Ca2 Li1 127.65(15) 3_655 . ?
Sn1 Ca2 Sn2 85.40(2) 3_655 . ?
Sn1 Ca2 Sn2 49.974(13) 8_665 . ?
Sn2 Ca2 Sn2 80.288(18) 8_655 . ?
Sn2 Ca2 Sn2 98.97(2) 3_645 . ?
Sn3 Ca2 Sn2 154.709(15) 1_655 . ?
Sn3 Ca2 Sn2 83.94(2) 3_655 . ?
Li1 Ca2 Sn2 48.77(13) . . ?
Sn1 Ca2 Sn2 49.974(13) 3_655 6_556 ?
Sn1 Ca2 Sn2 85.40(2) 8_665 6_556 ?
Sn2 Ca2 Sn2 98.97(2) 8_655 6_556 ?
Sn2 Ca2 Sn2 80.288(18) 3_645 6_556 ?
Sn3 Ca2 Sn2 154.709(15) 1_655 6_556 ?
Sn3 Ca2 Sn2 83.94(2) 3_655 6_556 ?
Li1 Ca2 Sn2 48.77(13) . 6_556 ?
Sn2 Ca2 Sn2 46.137(15) . 6_556 ?
Sn1 Ca2 Ca1 157.18(3) 3_655 8_655 ?
Sn1 Ca2 Ca1 100.311(14) 8_665 8_655 ?
Sn2 Ca2 Ca1 50.569(16) 8_655 8_655 ?
Sn2 Ca2 Ca1 78.06(2) 3_645 8_655 ?
Sn3 Ca2 Ca1 51.848(17) 1_655 8_655 ?
Sn3 Ca2 Ca1 123.17(2) 3_655 8_655 ?
Li1 Ca2 Ca1 100.77(13) . 8_655 ?
Sn2 Ca2 Ca1 117.184(17) . 8_655 ?
Sn2 Ca2 Ca1 149.54(3) 6_556 8_655 ?
Sn1 Ca2 Ca1 100.311(14) 3_655 3_645 ?
Sn1 Ca2 Ca1 157.18(3) 8_665 3_645 ?
Sn2 Ca2 Ca1 78.06(2) 8_655 3_645 ?
Sn2 Ca2 Ca1 50.569(16) 3_645 3_645 ?
Sn3 Ca2 Ca1 51.848(17) 1_655 3_645 ?
Sn3 Ca2 Ca1 123.17(2) 3_655 3_645 ?
Li1 Ca2 Ca1 100.77(13) . 3_645 ?
Sn2 Ca2 Ca1 149.54(3) . 3_645 ?
Sn2 Ca2 Ca1 117.184(17) 6_556 3_645 ?
Ca1 Ca2 Ca1 62.26(3) 8_655 3_645 ?
Sn1 Ca2 Ca1 55.821(16) 3_655 6_656 ?
Sn1 Ca2 Ca1 98.91(3) 8_665 6_656 ?
Sn2 Ca2 Ca1 148.14(3) 8_655 6_656 ?
Sn2 Ca2 Ca1 115.859(18) 3_645 6_656 ?
Sn3 Ca2 Ca1 51.020(16) 1_655 6_656 ?
Sn3 Ca2 Ca1 50.248(17) 3_655 6_656 ?
Li1 Ca2 Ca1 148.63(4) . 6_656 ?
Sn2 Ca2 Ca1 131.51(3) . 6_656 ?
Sn2 Ca2 Ca1 105.77(2) 6_556 6_656 ?
Ca1 Ca2 Ca1 102.86(2) 8_655 6_656 ?
Ca1 Ca2 Ca1 72.955(17) 3_645 6_656 ?
Sn2 Ca3 Sn2 160.65(4) . 4 ?
Sn2 Ca3 Sn4 99.676(18) . . ?
Sn2 Ca3 Sn4 99.676(18) 4 . ?
Sn2 Ca3 Sn2 87.434(8) . 8_655 ?
Sn2 Ca3 Sn2 94.354(7) 4 8_655 ?
Sn4 Ca3 Sn2 84.682(17) . 8_655 ?
Sn2 Ca3 Sn2 94.355(7) . 5_665 ?
Sn2 Ca3 Sn2 87.434(8) 4 5_665 ?
Sn4 Ca3 Sn2 84.682(17) . 5_665 ?
Sn2 Ca3 Sn2 169.36(3) 8_655 5_665 ?
Sn2 Ca3 Sn1 78.191(14) . 4 ?
Sn2 Ca3 Sn1 87.853(16) 4 4 ?
Sn4 Ca3 Sn1 136.076(12) . 4 ?
Sn2 Ca3 Sn1 138.23(3) 8_655 4 ?
Sn2 Ca3 Sn1 52.244(8) 5_665 4 ?
Sn2 Ca3 Sn1 87.853(16) . . ?
Sn2 Ca3 Sn1 78.191(14) 4 . ?
Sn4 Ca3 Sn1 136.075(12) . . ?
Sn2 Ca3 Sn1 52.244(8) 8_655 . ?
Sn2 Ca3 Sn1 138.23(3) 5_665 . ?
Sn1 Ca3 Sn1 87.85(2) 4 . ?
Sn2 Ca3 Sn1 51.270(8) . 8_665 ?
Sn2 Ca3 Sn1 146.31(2) 4 8_665 ?
Sn4 Ca3 Sn1 52.124(13) . 8_665 ?
Sn2 Ca3 Sn1 99.934(15) 8_655 8_665 ?
Sn2 Ca3 Sn1 73.362(11) 5_665 8_665 ?
Sn1 Ca3 Sn1 100.907(6) 4 8_665 ?
Sn1 Ca3 Sn1 134.043(9) . 8_665 ?
Sn2 Ca3 Sn1 146.31(2) . 5_655 ?
Sn2 Ca3 Sn1 51.270(8) 4 5_655 ?
Sn4 Ca3 Sn1 52.124(13) . 5_655 ?
Sn2 Ca3 Sn1 73.362(11) 8_655 5_655 ?
Sn2 Ca3 Sn1 99.934(15) 5_665 5_655 ?
Sn1 Ca3 Sn1 134.044(9) 4 5_655 ?
Sn1 Ca3 Sn1 100.907(6) . 5_655 ?
Sn1 Ca3 Sn1 104.25(3) 8_665 5_655 ?
Sn2 Ca3 Li1 46.27(13) . . ?
Sn2 Ca3 Li1 125.68(13) 4 . ?
Sn4 Ca3 Li1 108.74(12) . . ?
Sn2 Ca3 Li1 45.77(13) 8_655 . ?
Sn2 Ca3 Li1 139.21(13) 5_665 . ?
Sn1 Ca3 Li1 100.97(12) 4 . ?
Sn1 Ca3 Li1 49.22(12) . . ?
Sn1 Ca3 Li1 84.87(12) 8_665 . ?
Sn1 Ca3 Li1 118.94(13) 5_655 . ?
Sn2 Ca3 Li1 125.68(13) . 7_565 ?
Sn2 Ca3 Li1 46.27(13) 4 7_565 ?
Sn4 Ca3 Li1 108.74(12) . 7_565 ?
Sn2 Ca3 Li1 139.21(13) 8_655 7_565 ?
Sn2 Ca3 Li1 45.77(13) 5_665 7_565 ?
Sn1 Ca3 Li1 49.22(12) 4 7_565 ?
Sn1 Ca3 Li1 100.97(12) . 7_565 ?
Sn1 Ca3 Li1 118.94(13) 8_665 7_565 ?
Sn1 Ca3 Li1 84.87(12) 5_655 7_565 ?
Li1 Ca3 Li1 142.5(2) . 7_565 ?
Sn2 Ca3 Ca1 50.375(15) . . ?
Sn2 Ca3 Ca1 110.28(3) 4 . ?
Sn4 Ca3 Ca1 149.995(12) . . ?
Sn2 Ca3 Ca1 91.275(17) 8_655 . ?
Sn2 Ca3 Ca1 97.948(18) 5_665 . ?
Sn1 Ca3 Ca1 49.680(16) 4 . ?
Sn1 Ca3 Ca1 53.101(17) . . ?
Sn1 Ca3 Ca1 99.796(13) 8_665 . ?
Sn1 Ca3 Ca1 153.280(19) 5_655 . ?
Li1 Ca3 Ca1 51.68(12) . . ?
Li1 Ca3 Ca1 93.65(12) 7_565 . ?
Sn2 Li1 Sn2 57.85(17) 8_655 3_645 ?
Sn2 Li1 Sn2 101.48(17) 8_655 . ?
Sn2 Li1 Sn2 131.8(3) 3_645 . ?
Sn2 Li1 Sn2 131.8(3) 8_655 6_556 ?
Sn2 Li1 Sn2 101.48(17) 3_645 6_556 ?
Sn2 Li1 Sn2 57.78(17) . 6_556 ?
Sn2 Li1 Sn3 107.1(3) 8_655 . ?
Sn2 Li1 Sn3 107.1(3) 3_645 . ?
Sn2 Li1 Sn3 121.0(3) . . ?
Sn2 Li1 Sn3 121.0(3) 6_556 . ?
Sn2 Li1 Sn1 58.58(11) 8_655 . ?
Sn2 Li1 Sn1 103.5(3) 3_645 . ?
Sn2 Li1 Sn1 98.04(6) . . ?
Sn2 Li1 Sn1 153.4(2) 6_556 . ?
Sn3 Li1 Sn1 59.14(15) . . ?
Sn2 Li1 Sn1 103.5(3) 8_655 6_556 ?
Sn2 Li1 Sn1 58.58(11) 3_645 6_556 ?
Sn2 Li1 Sn1 153.4(2) . 6_556 ?
Sn2 Li1 Sn1 98.04(6) 6_556 6_556 ?
Sn3 Li1 Sn1 59.14(15) . 6_556 ?
Sn1 Li1 Sn1 102.6(3) . 6_556 ?
Sn2 Li1 Ca2 63.80(17) 8_655 . ?
Sn2 Li1 Ca2 63.80(17) 3_645 . ?
Sn2 Li1 Ca2 68.00(18) . . ?
Sn2 Li1 Ca2 68.00(18) 6_556 . ?
Sn3 Li1 Ca2 169.3(3) . . ?
Sn1 Li1 Ca2 115.97(18) . . ?
Sn1 Li1 Ca2 115.97(18) 6_556 . ?
Sn2 Li1 Ca1 112.87(6) 8_655 . ?
Sn2 Li1 Ca1 164.5(3) 3_645 . ?
Sn2 Li1 Ca1 59.50(12) . . ?
Sn2 Li1 Ca1 93.8(2) 6_556 . ?
Sn3 Li1 Ca1 61.97(15) . . ?
Sn1 Li1 Ca1 61.84(10) . . ?
Sn1 Li1 Ca1 117.1(3) 6_556 . ?
Ca2 Li1 Ca1 125.6(2) . . ?
Sn2 Li1 Ca1 164.5(3) 8_655 6_556 ?
Sn2 Li1 Ca1 112.87(6) 3_645 6_556 ?
Sn2 Li1 Ca1 93.8(2) . 6_556 ?
Sn2 Li1 Ca1 59.50(12) 6_556 6_556 ?
Sn3 Li1 Ca1 61.97(15) . 6_556 ?
Sn1 Li1 Ca1 117.1(3) . 6_556 ?
Sn1 Li1 Ca1 61.84(10) 6_556 6_556 ?
Ca2 Li1 Ca1 125.6(2) . 6_556 ?
Ca1 Li1 Ca1 72.93(17) . 6_556 ?
Sn2 Li1 Ca3 110.0(2) 8_655 6_556 ?
Sn2 Li1 Ca3 55.19(6) 3_645 6_556 ?
Sn2 Li1 Ca3 107.4(2) . 6_556 ?
Sn2 Li1 Ca3 52.26(6) 6_556 6_556 ?
Sn3 Li1 Ca3 109.44(12) . 6_556 ?
Sn1 Li1 Ca3 154.1(3) . 6_556 ?
Sn1 Li1 Ca3 55.07(3) 6_556 6_556 ?
Ca2 Li1 Ca3 70.68(12) . 6_556 ?
Ca1 Li1 Ca3 136.9(2) . 6_556 ?
Ca1 Li1 Ca3 67.01(5) 6_556 6_556 ?
Sn2 Li1 Ca3 55.19(6) 8_655 . ?
Sn2 Li1 Ca3 110.0(2) 3_645 . ?
Sn2 Li1 Ca3 52.26(6) . . ?
Sn2 Li1 Ca3 107.4(2) 6_556 . ?
Sn3 Li1 Ca3 109.44(12) . . ?
Sn1 Li1 Ca3 55.07(3) . . ?
Sn1 Li1 Ca3 154.1(3) 6_556 . ?
Ca2 Li1 Ca3 70.68(12) . . ?
Ca1 Li1 Ca3 67.01(5) . . ?
Ca1 Li1 Ca3 136.9(2) 6_556 . ?
Ca3 Li1 Ca3 141.1(2) 6_556 . ?
Sn2 Sn1 Sn3 104.303(11) 8_655 . ?
Sn2 Sn1 Sn4 110.835(11) 8_655 5_655 ?
Sn3 Sn1 Sn4 110.197(11) . 5_655 ?
Sn2 Sn1 Li1 57.23(16) 8_655 . ?
Sn3 Sn1 Li1 57.11(14) . . ?
Sn4 Sn1 Li1 152.75(14) 5_655 . ?
Sn2 Sn1 Ca1 133.053(15) 8_655 4 ?
Sn3 Sn1 Ca1 120.293(16) . 4 ?
Sn4 Sn1 Ca1 68.467(14) 5_655 4 ?
Li1 Sn1 Ca1 138.45(14) . 4 ?
Sn2 Sn1 Ca3 63.208(13) 8_655 . ?
Sn3 Sn1 Ca3 126.183(11) . . ?
Sn4 Sn1 Ca3 123.330(9) 5_655 . ?
Li1 Sn1 Ca3 75.71(13) . . ?
Ca1 Sn1 Ca3 78.211(16) 4 . ?
Sn2 Sn1 Ca2 68.647(18) 8_655 3_645 ?
Sn3 Sn1 Ca2 64.472(16) . 3_645 ?
Sn4 Sn1 Ca2 75.258(15) 5_655 3_645 ?
Li1 Sn1 Ca2 77.50(14) . 3_645 ?
Ca1 Sn1 Ca2 142.61(2) 4 3_645 ?
Ca3 Sn1 Ca2 131.83(2) . 3_645 ?
Sn2 Sn1 Ca1 114.882(15) 8_655 . ?
Sn3 Sn1 Ca1 62.917(15) . . ?
Sn4 Sn1 Ca1 134.024(15) 5_655 . ?
Li1 Sn1 Ca1 65.49(16) . . ?
Ca1 Sn1 Ca1 77.05(2) 4 . ?
Ca3 Sn1 Ca1 75.569(16) . . ?
Ca2 Sn1 Ca1 126.21(2) 3_645 . ?
Sn2 Sn1 Ca3 57.359(13) 8_655 5_655 ?
Sn3 Sn1 Ca3 141.126(10) . 5_655 ?
Sn4 Sn1 Ca3 58.073(14) 5_655 5_655 ?
Li1 Sn1 Ca3 114.48(16) . 5_655 ?
Ca1 Sn1 Ca3 91.295(15) 4 5_655 ?
Ca3 Sn1 Ca3 79.092(6) . 5_655 ?
Ca2 Sn1 Ca3 76.680(16) 3_645 5_655 ?
Ca1 Sn1 Ca3 153.763(16) . 5_655 ?
Sn2 Sn1 Ca1 142.738(15) 8_655 8 ?
Sn3 Sn1 Ca1 59.413(14) . 8 ?
Sn4 Sn1 Ca1 55.958(14) 5_655 8 ?
Li1 Sn1 Ca1 116.48(14) . 8 ?
Ca1 Sn1 Ca1 78.28(2) 4 8 ?
Ca3 Sn1 Ca1 154.031(18) . 8 ?
Ca2 Sn1 Ca1 74.14(2) 3_645 8 ?
Ca1 Sn1 Ca1 88.543(12) . 8 ?
Ca3 Sn1 Ca1 112.312(18) 5_655 8 ?
Sn2 Sn2 Li1 61.07(8) 6_556 3_655 ?
Sn2 Sn2 Li1 61.11(9) 6_556 . ?
Li1 Sn2 Li1 118.59(9) 3_655 . ?
Sn2 Sn2 Sn1 110.299(7) 6_556 8_665 ?
Li1 Sn2 Sn1 64.19(14) 3_655 8_665 ?
Li1 Sn2 Sn1 121.53(17) . 8_665 ?
Sn2 Sn2 Ca3 137.525(6) 6_556 . ?
Li1 Sn2 Ca3 135.40(15) 3_655 . ?
Li1 Sn2 Ca3 81.47(10) . . ?
Sn1 Sn2 Ca3 71.371(17) 8_665 . ?
Sn2 Sn2 Ca1 102.593(14) 6_556 . ?
Li1 Sn2 Ca1 141.89(17) 3_655 . ?
Li1 Sn2 Ca1 70.24(16) . . ?
Sn1 Sn2 Ca1 146.646(17) 8_665 . ?
Ca3 Sn2 Ca1 80.84(2) . . ?
Sn2 Sn2 Ca3 134.842(5) 6_556 5_665 ?
Li1 Sn2 Ca3 79.04(10) 3_655 5_665 ?
Li1 Sn2 Ca3 162.37(10) . 5_665 ?
Sn1 Sn2 Ca3 64.546(18) 8_665 5_665 ?
Ca3 Sn2 Ca3 85.646(7) . 5_665 ?
Ca1 Sn2 Ca3 95.92(2) . 5_665 ?
Sn2 Sn2 Ca2 65.528(9) 6_556 3_655 ?
Li1 Sn2 Ca2 65.99(17) 3_655 3_655 ?
Li1 Sn2 Ca2 106.02(14) . 3_655 ?
Sn1 Sn2 Ca2 122.70(2) 8_665 3_655 ?
Ca3 Sn2 Ca2 151.13(2) . 3_655 ?
Ca1 Sn2 Ca2 75.92(2) . 3_655 ?
Ca3 Sn2 Ca2 80.018(16) 5_665 3_655 ?
Sn2 Sn2 Ca2 66.931(8) 6_556 . ?
Li1 Sn2 Ca2 76.82(17) 3_655 . ?
Li1 Sn2 Ca2 63.23(17) . . ?
Sn1 Sn2 Ca2 61.380(15) 8_665 . ?
Ca3 Sn2 Ca2 79.102(17) . . ?
Ca1 Sn2 Ca2 131.34(2) . . ?
Ca3 Sn2 Ca2 125.90(2) 5_665 . ?
Ca2 Sn2 Ca2 129.429(14) 3_655 . ?
Li1 Sn3 Sn1 63.74(7) . . ?
Li1 Sn3 Sn1 63.74(7) . 6_556 ?
Sn1 Sn3 Sn1 109.277(14) . 6_556 ?
Li1 Sn3 Ca1 134.03(8) . 8 ?
Sn1 Sn3 Ca1 70.355(14) . 8 ?
Sn1 Sn3 Ca1 134.320(18) 6_556 8 ?
Li1 Sn3 Ca1 134.03(8) . 3_545 ?
Sn1 Sn3 Ca1 134.319(18) . 3_545 ?
Sn1 Sn3 Ca1 70.356(14) 6_556 3_545 ?
Ca1 Sn3 Ca1 78.76(3) 8 3_545 ?
Li1 Sn3 Ca1 68.47(13) . 6_556 ?
Sn1 Sn3 Ca1 127.231(17) . 6_556 ?
Sn1 Sn3 Ca1 65.383(14) 6_556 6_556 ?
Ca1 Sn3 Ca1 152.267(17) 8 6_556 ?
Ca1 Sn3 Ca1 95.18(2) 3_545 6_556 ?
Li1 Sn3 Ca1 68.47(13) . . ?
Sn1 Sn3 Ca1 65.384(14) . . ?
Sn1 Sn3 Ca1 127.230(17) 6_556 . ?
Ca1 Sn3 Ca1 95.18(2) 8 . ?
Ca1 Sn3 Ca1 152.267(17) 3_545 . ?
Ca1 Sn3 Ca1 77.56(3) 6_556 . ?
Li1 Sn3 Ca2 135.75(17) . 1_455 ?
Sn1 Sn3 Ca2 125.258(7) . 1_455 ?
Sn1 Sn3 Ca2 125.257(7) 6_556 1_455 ?
Ca1 Sn3 Ca2 74.821(19) 8 1_455 ?
Ca1 Sn3 Ca2 74.821(19) 3_545 1_455 ?
Ca1 Sn3 Ca2 77.470(19) 6_556 1_455 ?
Ca1 Sn3 Ca2 77.471(19) . 1_455 ?
Li1 Sn3 Ca2 79.70(17) . 3_645 ?
Sn1 Sn3 Ca2 63.500(10) . 3_645 ?
Sn1 Sn3 Ca2 63.501(10) 6_556 3_645 ?
Ca1 Sn3 Ca2 77.96(2) 8 3_645 ?
Ca1 Sn3 Ca2 77.960(19) 3_545 3_645 ?
Ca1 Sn3 Ca2 127.666(17) 6_556 3_645 ?
Ca1 Sn3 Ca2 127.666(17) . 3_645 ?
Ca2 Sn3 Ca2 144.54(3) 1_455 3_645 ?
Sn1 Sn4 Sn1 139.608(15) 5_655 8_665 ?
Sn1 Sn4 Ca1 145.644(16) 5_655 1_655 ?
Sn1 Sn4 Ca1 72.207(14) 8_665 1_655 ?
Sn1 Sn4 Ca1 72.207(14) 5_655 4_655 ?
Sn1 Sn4 Ca1 145.644(16) 8_665 4_655 ?
Ca1 Sn4 Ca1 82.28(3) 1_655 4_655 ?
Sn1 Sn4 Ca3 69.804(8) 5_655 . ?
Sn1 Sn4 Ca3 69.804(8) 8_665 . ?
Ca1 Sn4 Ca3 138.858(14) 1_655 . ?
Ca1 Sn4 Ca3 138.858(14) 4_655 . ?
Sn1 Sn4 Ca1 123.006(14) 5_655 5_665 ?
Sn1 Sn4 Ca1 59.001(13) 8_665 5_665 ?
Ca1 Sn4 Ca1 81.08(2) 1_655 5_665 ?
Ca1 Sn4 Ca1 95.173(18) 4_655 5_665 ?
Ca3 Sn4 Ca1 92.466(12) . 5_665 ?
Sn1 Sn4 Ca1 59.001(13) 5_655 8_655 ?
Sn1 Sn4 Ca1 123.006(14) 8_665 8_655 ?
Ca1 Sn4 Ca1 95.173(18) 1_655 8_655 ?
Ca1 Sn4 Ca1 81.08(2) 4_655 8_655 ?
Ca3 Sn4 Ca1 92.466(12) . 8_655 ?
Ca1 Sn4 Ca1 175.07(2) 5_665 8_655 ?

_refine_diff_density_max         0.969
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.173

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1938688'
loop_
_audit_author_name
_audit_author_address
'Svilen Bobev'
;University of Delaware
United States of America
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ca9 Li6.28 Sn12.72'
_chemical_formula_weight         1913.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.210(2)
_cell_length_b                   4.6081(6)
_cell_length_c                   18.881(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.810(2)
_cell_angle_gamma                90
_cell_volume                     1425.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1286
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.62

_exptl_crystal_description       block
_exptl_crystal_colour            grey
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.458
_exptl_crystal_F_000             1669
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    12.530
_shelx_estimated_absorpt_T_min   0.398
_shelx_estimated_absorpt_T_max   0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8246
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.266
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1832
_reflns_number_gt                1491
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0273P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1832
_refine_ls_number_parameters     89
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.06999(12) 0.0000 0.63469(12) 0.0146(4) Uani 1 2 d S T P . .
Ca2 Ca 0.08772(13) 0.0000 0.23636(12) 0.0148(4) Uani 1 2 d S T P . .
Ca3 Ca 0.28063(13) 0.0000 0.42384(12) 0.0163(5) Uani 1 2 d S T P . .
Ca4 Ca 0.85671(13) 0.0000 0.13316(12) 0.0160(4) Uani 1 2 d S T P . .
Ca5 Ca 0.0000 0.0000 0.0000 0.0128(6) Uani 1 4 d S T P . .
Li1 Li 0.2834(12) 0.0000 0.2385(9) 0.017(4) Uani 1 2 d S T P . .
Li2 Li 0.3337(14) 0.0000 0.0068(10) 0.028(5) Uani 1 2 d S T P . .
Li3 Li 0.60938(8) 0.0000 0.37147(7) 0.0139(4) Uani 0.455(3) 2 d S T P . .
SnA Sn 0.60938(8) 0.0000 0.37147(7) 0.0139(4) Uani 0.545(3) 2 d S T P . .
Li4 Li 0.65828(13) 0.0000 0.14360(12) 0.0151(7) Uani 0.687(3) 2 d S T P . .
SnB Sn 0.65828(13) 0.0000 0.14360(12) 0.0151(7) Uani 0.313(3) 2 d S T P . .
Sn1 Sn 0.11654(4) 0.0000 0.46684(4) 0.01550(18) Uani 1 2 d S T P . .
Sn2 Sn 0.20723(4) 0.0000 0.07893(4) 0.01421(17) Uani 1 2 d S T P . .
Sn3 Sn 0.26757(4) 0.0000 0.70177(4) 0.01497(18) Uani 1 2 d S T P . .
Sn4 Sn 0.45506(4) 0.0000 0.25577(4) 0.01260(17) Uani 1 2 d S T P . .
Sn5 Sn 0.48913(4) 0.0000 0.11645(4) 0.01219(17) Uani 1 2 d S T P . .
Sn6 Sn 0.0000 0.5000 0.5000 0.0166(2) 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
Ca1 Sn1 3.196(2) 5_556 ?
Ca1 Sn4 3.2121(15) 7_556 ?
Ca1 Sn4 3.2121(15) 7_546 ?
Ca1 Sn3 3.245(2) . ?
Ca1 Sn6 3.3694(15) 1_545 ?
Ca1 Sn6 3.3694(15) . ?
Ca1 Sn1 3.498(2) . ?
Ca1 Li1 3.703(15) 7_556 ?
Ca1 Li1 3.703(15) 7_546 ?
Ca1 SnA 3.825(2) 7_546 ?
Ca1 Li3 3.825(2) 7_546 ?
Ca1 SnA 3.825(2) 7_556 ?
Ca2 Sn5 3.3110(16) 3_445 ?
Ca2 Sn5 3.3110(16) 3_455 ?
Ca2 Sn3 3.3311(16) 7_556 ?
Ca2 Sn3 3.3311(16) 7_546 ?
Ca2 SnB 3.339(2) 3_445 ?
Ca2 Li4 3.339(2) 3_445 ?
Ca2 SnB 3.339(2) 3_455 ?
Ca2 Li4 3.339(2) 3_455 ?
Ca2 Sn4 3.3417(16) 3_445 ?
Ca2 Sn4 3.3417(16) 3_455 ?
Ca2 Li1 3.36(2) . ?
Ca2 SnA 3.3725(18) 3_455 ?
Ca3 Sn1 3.168(2) . ?
Ca3 Sn3 3.2277(15) 7_546 ?
Ca3 Sn3 3.2277(16) 7_556 ?
Ca3 Sn1 3.2352(16) 7_556 ?
Ca3 Sn1 3.2352(16) 7_546 ?
Ca3 Li1 3.515(16) . ?
Ca3 Sn6 3.605(2) 3_545 ?
Ca3 SnA 3.632(2) 3_445 ?
Ca3 Li3 3.632(2) 3_445 ?
Ca3 SnA 3.632(2) 3_455 ?
Ca3 Li3 3.632(2) 3_455 ?
Ca3 SnA 3.748(2) 5_656 ?
Ca4 Li2 3.253(13) 3_545 ?
Ca4 Li2 3.253(13) 3 ?
Ca4 Sn5 3.3228(16) 3 ?
Ca4 Sn5 3.3228(16) 3_545 ?
Ca4 Sn4 3.3371(16) 3 ?
Ca4 Sn4 3.3371(16) 3_545 ?
Ca4 Sn2 3.3710(17) 3_545 ?
Ca4 Sn2 3.3710(17) 3 ?
Ca4 Li4 3.480(3) . ?
Ca4 Li1 3.520(13) 3 ?
Ca4 Li1 3.520(13) 3_545 ?
Ca5 Sn5 3.2296(6) 7_545 ?
Ca5 Sn5 3.2296(6) 3_455 ?
Ca5 Sn5 3.2296(6) 7 ?
Ca5 Sn5 3.2296(6) 3_445 ?
Ca5 Sn2 3.4188(8) . ?
Ca5 Sn2 3.4188(8) 5 ?
Ca5 Li2 3.707(19) 3_445 ?
Ca5 Li2 3.707(19) 7 ?
Ca5 Li2 3.707(19) 3_455 ?
Ca5 Li2 3.707(19) 7_545 ?
Ca5 Li4 3.9449(18) 7_545 ?
Ca5 Li4 3.9449(18) 3_455 ?
Li1 Sn3 2.821(10) 7_556 ?
Li1 Sn3 2.821(10) 7_546 ?
Li1 Sn4 2.87(2) . ?
Li1 Sn2 2.894(17) . ?
Li1 SnB 3.286(14) 3_445 ?
Li1 Li4 3.286(14) 3_445 ?
Li1 SnB 3.286(14) 3_455 ?
Li1 Li4 3.286(14) 3_455 ?
Li1 Ca4 3.520(13) 3_445 ?
Li1 Ca4 3.520(13) 3_455 ?
Li2 Sn2 2.780(10) 7_545 ?
Li2 Sn2 2.780(10) 7 ?
Li2 Sn5 2.84(2) . ?
Li2 SnB 2.884(19) 5_655 ?
Li2 Li4 2.884(19) 5_655 ?
Li2 Sn2 2.90(2) . ?
Li2 Ca4 3.253(13) 3_455 ?
Li2 Ca4 3.253(13) 3_445 ?
Li2 Ca4 3.52(2) 5_655 ?
Li2 Ca5 3.707(19) 3 ?
Li2 Ca5 3.707(19) 3_545 ?
Li3 Sn3 2.8615(15) 5_656 ?
Li3 Sn4 2.8769(15) . ?
Li3 Sn1 2.9036(9) 3 ?
Li3 Sn1 2.9036(9) 3_545 ?
Li3 Ca2 3.3724(18) 3_545 ?
Li3 Ca2 3.3724(18) 3 ?
Li3 Ca3 3.632(2) 3 ?
Li3 Ca3 3.632(2) 3_545 ?
Li3 Ca3 3.748(2) 5_656 ?
Li3 Ca1 3.825(2) 7_546 ?
Li3 Ca1 3.825(2) 7_556 ?
Li4 Sn5 2.797(2) . ?
Li4 Sn3 2.806(2) 5_656 ?
Li4 Sn2 2.8529(13) 3_545 ?
Li4 Sn2 2.8529(13) 3 ?
Li4 Li2 2.884(19) 5_655 ?
Li4 Li1 3.286(14) 3 ?
Li4 Li1 3.286(14) 3_545 ?
Li4 Ca2 3.339(2) 3 ?
Li4 Ca2 3.339(2) 3_545 ?
Li4 Ca5 3.9449(18) 3_545 ?
Li4 Ca5 3.9449(18) 3 ?
Sn1 SnA 2.9036(9) 3_445 ?
Sn1 Li3 2.9036(9) 3_445 ?
Sn1 SnA 2.9036(9) 3_455 ?
Sn1 Li3 2.9036(9) 3_455 ?
Sn1 Ca1 3.196(2) 5_556 ?
Sn1 Ca3 3.2352(16) 7_556 ?
Sn1 Ca3 3.2352(16) 7_546 ?
Sn1 Sn6 3.2390(6) 1_545 ?
Sn1 Sn6 3.2390(6) . ?
Sn2 Li2 2.779(10) 7_545 ?
Sn2 Li2 2.779(10) 7 ?
Sn2 SnB 2.8529(13) 3_455 ?
Sn2 Li4 2.8529(13) 3_455 ?
Sn2 SnB 2.8529(13) 3_445 ?
Sn2 Li4 2.8529(13) 3_445 ?
Sn2 Ca4 3.3710(17) 3_455 ?
Sn2 Ca4 3.3710(17) 3_445 ?
Sn2 Ca4 3.815(2) 5_655 ?
Sn3 SnB 2.806(2) 5_656 ?
Sn3 Li4 2.806(2) 5_656 ?
Sn3 Li1 2.821(10) 7_556 ?
Sn3 Li1 2.821(10) 7_546 ?
Sn3 SnA 2.8615(15) 5_656 ?
Sn3 Li3 2.8615(15) 5_656 ?
Sn3 Ca3 3.2277(16) 7_546 ?
Sn3 Ca3 3.2277(16) 7_556 ?
Sn3 Ca2 3.3311(16) 7_556 ?
Sn3 Ca2 3.3311(16) 7_546 ?
Sn4 Sn5 2.8647(10) . ?
Sn4 Ca1 3.2121(15) 7_556 ?
Sn4 Ca1 3.2121(15) 7_546 ?
Sn4 Ca4 3.3370(16) 3_445 ?
Sn4 Ca4 3.3370(16) 3_455 ?
Sn4 Ca2 3.3417(16) 3 ?
Sn4 Ca2 3.3417(16) 3_545 ?
Sn5 Ca5 3.2296(6) 3_545 ?
Sn5 Ca5 3.2296(6) 3 ?
Sn5 Ca2 3.3110(16) 3 ?
Sn5 Ca2 3.3110(16) 3_545 ?
Sn5 Ca4 3.3228(16) 3_445 ?
Sn5 Ca4 3.3228(16) 3_455 ?
Sn6 Sn1 3.2390(6) 5_556 ?
Sn6 Sn1 3.2390(6) 1_565 ?
Sn6 Sn1 3.2390(6) 5_566 ?
Sn6 Ca1 3.3694(15) 5_556 ?
Sn6 Ca1 3.3694(15) 1_565 ?
Sn6 Ca1 3.3694(15) 5_566 ?
Sn6 Ca3 3.605(2) 3_455 ?
Sn6 Ca3 3.605(2) 7_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
Sn1 Ca1 Sn4 94.48(5) 5_556 7_556 ?
Sn1 Ca1 Sn4 94.48(5) 5_556 7_546 ?
Sn4 Ca1 Sn4 91.66(6) 7_556 7_546 ?
Sn1 Ca1 Sn3 166.99(8) 5_556 . ?
Sn4 Ca1 Sn3 94.57(5) 7_556 . ?
Sn4 Ca1 Sn3 94.57(5) 7_546 . ?
Sn1 Ca1 Sn6 59.05(3) 5_556 1_545 ?
Sn4 Ca1 Sn6 152.76(7) 7_556 1_545 ?
Sn4 Ca1 Sn6 84.72(2) 7_546 1_545 ?
Sn3 Ca1 Sn6 112.62(5) . 1_545 ?
Sn1 Ca1 Sn6 59.05(3) 5_556 . ?
Sn4 Ca1 Sn6 84.72(2) 7_556 . ?
Sn4 Ca1 Sn6 152.76(7) 7_546 . ?
Sn3 Ca1 Sn6 112.62(5) . . ?
Sn6 Ca1 Sn6 86.29(5) 1_545 . ?
Sn1 Ca1 Sn1 85.58(5) 5_556 . ?
Sn4 Ca1 Sn1 134.13(3) 7_556 . ?
Sn4 Ca1 Sn1 134.13(3) 7_546 . ?
Sn3 Ca1 Sn1 81.41(5) . . ?
Sn6 Ca1 Sn1 56.24(3) 1_545 . ?
Sn6 Ca1 Sn1 56.24(3) . . ?
Sn1 Ca1 Li1 138.5(2) 5_556 7_556 ?
Sn4 Ca1 Li1 48.4(3) 7_556 7_556 ?
Sn4 Ca1 Li1 103.2(2) 7_546 7_556 ?
Sn3 Ca1 Li1 47.3(2) . 7_556 ?
Sn6 Ca1 Li1 158.3(3) 1_545 7_556 ?
Sn6 Ca1 Li1 94.49(18) . 7_556 ?
Sn1 Ca1 Li1 106.6(3) . 7_556 ?
Sn1 Ca1 Li1 138.5(2) 5_556 7_546 ?
Sn4 Ca1 Li1 103.2(2) 7_556 7_546 ?
Sn4 Ca1 Li1 48.4(3) 7_546 7_546 ?
Sn3 Ca1 Li1 47.3(2) . 7_546 ?
Sn6 Ca1 Li1 94.49(18) 1_545 7_546 ?
Sn6 Ca1 Li1 158.3(3) . 7_546 ?
Sn1 Ca1 Li1 106.6(3) . 7_546 ?
Li1 Ca1 Li1 77.0(4) 7_556 7_546 ?
Sn1 Ca1 SnA 47.83(3) 5_556 7_546 ?
Sn4 Ca1 SnA 100.70(6) 7_556 7_546 ?
Sn4 Ca1 SnA 47.27(3) 7_546 7_546 ?
Sn3 Ca1 SnA 138.71(4) . 7_546 ?
Sn6 Ca1 SnA 57.74(3) 1_545 7_546 ?
Sn6 Ca1 SnA 106.86(5) . 7_546 ?
Sn1 Ca1 SnA 112.26(5) . 7_546 ?
Li1 Ca1 SnA 141.1(3) 7_556 7_546 ?
Li1 Ca1 SnA 91.6(2) 7_546 7_546 ?
Sn1 Ca1 Li3 47.83(3) 5_556 7_546 ?
Sn4 Ca1 Li3 100.70(6) 7_556 7_546 ?
Sn4 Ca1 Li3 47.27(3) 7_546 7_546 ?
Sn3 Ca1 Li3 138.71(4) . 7_546 ?
Sn6 Ca1 Li3 57.74(3) 1_545 7_546 ?
Sn6 Ca1 Li3 106.86(5) . 7_546 ?
Sn1 Ca1 Li3 112.26(5) . 7_546 ?
Li1 Ca1 Li3 141.1(3) 7_556 7_546 ?
Li1 Ca1 Li3 91.6(2) 7_546 7_546 ?
SnA Ca1 Li3 0.0 7_546 7_546 ?
Sn1 Ca1 SnA 47.83(3) 5_556 7_556 ?
Sn4 Ca1 SnA 47.27(3) 7_556 7_556 ?
Sn4 Ca1 SnA 100.70(6) 7_546 7_556 ?
Sn3 Ca1 SnA 138.71(4) . 7_556 ?
Sn6 Ca1 SnA 106.86(5) 1_545 7_556 ?
Sn6 Ca1 SnA 57.74(3) . 7_556 ?
Sn1 Ca1 SnA 112.26(5) . 7_556 ?
Li1 Ca1 SnA 91.6(2) 7_556 7_556 ?
Li1 Ca1 SnA 141.1(3) 7_546 7_556 ?
SnA Ca1 SnA 74.07(5) 7_546 7_556 ?
Li3 Ca1 SnA 74.07(5) 7_546 7_556 ?
Sn5 Ca2 Sn5 88.19(5) 3_445 3_455 ?
Sn5 Ca2 Sn3 153.24(7) 3_445 7_556 ?
Sn5 Ca2 Sn3 86.00(2) 3_455 7_556 ?
Sn5 Ca2 Sn3 86.00(2) 3_445 7_546 ?
Sn5 Ca2 Sn3 153.24(7) 3_455 7_546 ?
Sn3 Ca2 Sn3 87.53(5) 7_556 7_546 ?
Sn5 Ca2 SnB 49.74(4) 3_445 3_445 ?
Sn5 Ca2 SnB 108.30(7) 3_455 3_445 ?
Sn3 Ca2 SnB 107.96(7) 7_556 3_445 ?
Sn3 Ca2 SnB 49.75(4) 7_546 3_445 ?
Sn5 Ca2 Li4 49.74(4) 3_445 3_445 ?
Sn5 Ca2 Li4 108.30(7) 3_455 3_445 ?
Sn3 Ca2 Li4 107.96(7) 7_556 3_445 ?
Sn3 Ca2 Li4 49.75(4) 7_546 3_445 ?
SnB Ca2 Li4 0.0 3_445 3_445 ?
Sn5 Ca2 SnB 108.30(7) 3_445 3_455 ?
Sn5 Ca2 SnB 49.74(4) 3_455 3_455 ?
Sn3 Ca2 SnB 49.75(4) 7_556 3_455 ?
Sn3 Ca2 SnB 107.96(7) 7_546 3_455 ?
SnB Ca2 SnB 87.26(7) 3_445 3_455 ?
Li4 Ca2 SnB 87.26(7) 3_445 3_455 ?
Sn5 Ca2 Li4 108.30(7) 3_445 3_455 ?
Sn5 Ca2 Li4 49.74(4) 3_455 3_455 ?
Sn3 Ca2 Li4 49.75(4) 7_556 3_455 ?
Sn3 Ca2 Li4 107.96(7) 7_546 3_455 ?
SnB Ca2 Li4 87.3 3_445 3_455 ?
Li4 Ca2 Li4 87.26(7) 3_445 3_455 ?
SnB Ca2 Li4 0.0 3_455 3_455 ?
Sn5 Ca2 Sn4 51.01(3) 3_445 3_445 ?
Sn5 Ca2 Sn4 109.29(6) 3_455 3_445 ?
Sn3 Ca2 Sn4 154.29(7) 7_556 3_445 ?
Sn3 Ca2 Sn4 86.97(2) 7_546 3_445 ?
SnB Ca2 Sn4 87.25(3) 3_445 3_445 ?
Li4 Ca2 Sn4 87.25(3) 3_445 3_445 ?
SnB Ca2 Sn4 154.62(8) 3_455 3_445 ?
Li4 Ca2 Sn4 154.62(8) 3_455 3_445 ?
Sn5 Ca2 Sn4 109.29(6) 3_445 3_455 ?
Sn5 Ca2 Sn4 51.01(3) 3_455 3_455 ?
Sn3 Ca2 Sn4 86.97(2) 7_556 3_455 ?
Sn3 Ca2 Sn4 154.29(7) 7_546 3_455 ?
SnB Ca2 Sn4 154.62(8) 3_445 3_455 ?
Li4 Ca2 Sn4 154.62(8) 3_445 3_455 ?
SnB Ca2 Sn4 87.25(3) 3_455 3_455 ?
Li4 Ca2 Sn4 87.25(3) 3_455 3_455 ?
Sn4 Ca2 Sn4 87.18(5) 3_445 3_455 ?
Sn5 Ca2 Li1 108.1(2) 3_445 . ?
Sn5 Ca2 Li1 108.1(2) 3_455 . ?
Sn3 Ca2 Li1 49.90(12) 7_556 . ?
Sn3 Ca2 Li1 49.90(12) 7_546 . ?
SnB Ca2 Li1 58.78(17) 3_445 . ?
Li4 Ca2 Li1 58.78(17) 3_445 . ?
SnB Ca2 Li1 58.78(17) 3_455 . ?
Li4 Ca2 Li1 58.78(17) 3_455 . ?
Sn4 Ca2 Li1 135.68(5) 3_445 . ?
Sn4 Ca2 Li1 135.68(5) 3_455 . ?
Sn5 Ca2 SnA 155.18(7) 3_445 3_455 ?
Sn5 Ca2 SnA 87.52(3) 3_455 3_455 ?
Sn3 Ca2 SnA 50.53(3) 7_556 3_455 ?
Sn3 Ca2 SnA 108.03(6) 7_546 3_455 ?
SnB Ca2 SnA 153.41(8) 3_445 3_455 ?
Li4 Ca2 SnA 153.41(8) 3_445 3_455 ?
SnB Ca2 SnA 87.22(4) 3_455 3_455 ?
Li4 Ca2 SnA 87.22(4) 3_455 3_455 ?
Sn4 Ca2 SnA 108.01(6) 3_445 3_455 ?
Sn4 Ca2 SnA 50.74(3) 3_455 3_455 ?
Li1 Ca2 SnA 96.5(2) . 3_455 ?
Sn1 Ca3 Sn3 98.01(5) . 7_546 ?
Sn1 Ca3 Sn3 98.01(5) . 7_556 ?
Sn3 Ca3 Sn3 91.09(6) 7_546 7_556 ?
Sn1 Ca3 Sn1 101.13(5) . 7_556 ?
Sn3 Ca3 Sn1 160.85(8) 7_546 7_556 ?
Sn3 Ca3 Sn1 85.87(2) 7_556 7_556 ?
Sn1 Ca3 Sn1 101.13(5) . 7_546 ?
Sn3 Ca3 Sn1 85.87(2) 7_546 7_546 ?
Sn3 Ca3 Sn1 160.85(8) 7_556 7_546 ?
Sn1 Ca3 Sn1 90.83(6) 7_556 7_546 ?
Sn1 Ca3 Li1 122.7(3) . . ?
Sn3 Ca3 Li1 49.23(11) 7_546 . ?
Sn3 Ca3 Li1 49.23(11) 7_556 . ?
Sn1 Ca3 Li1 117.6(2) 7_556 . ?
Sn1 Ca3 Li1 117.6(2) 7_546 . ?
Sn1 Ca3 Sn6 143.56(7) . 3_545 ?
Sn3 Ca3 Sn6 107.19(5) 7_546 3_545 ?
Sn3 Ca3 Sn6 107.19(5) 7_556 3_545 ?
Sn1 Ca3 Sn6 56.21(3) 7_556 3_545 ?
Sn1 Ca3 Sn6 56.21(3) 7_546 3_545 ?
Li1 Ca3 Sn6 93.8(3) . 3_545 ?
Sn1 Ca3 SnA 49.99(3) . 3_445 ?
Sn3 Ca3 SnA 48.87(3) 7_546 3_445 ?
Sn3 Ca3 SnA 104.36(6) 7_556 3_445 ?
Sn1 Ca3 SnA 149.94(7) 7_556 3_445 ?
Sn1 Ca3 SnA 87.81(3) 7_546 3_445 ?
Li1 Ca3 SnA 89.2(3) . 3_445 ?
Sn6 Ca3 SnA 140.54(3) 3_545 3_445 ?
Sn1 Ca3 Li3 49.99(3) . 3_445 ?
Sn3 Ca3 Li3 48.87(3) 7_546 3_445 ?
Sn3 Ca3 Li3 104.36(6) 7_556 3_445 ?
Sn1 Ca3 Li3 149.94(7) 7_556 3_445 ?
Sn1 Ca3 Li3 87.81(3) 7_546 3_445 ?
Li1 Ca3 Li3 89.2(3) . 3_445 ?
Sn6 Ca3 Li3 140.54(3) 3_545 3_445 ?
SnA Ca3 Li3 0.0 3_445 3_445 ?
Sn1 Ca3 SnA 49.99(3) . 3_455 ?
Sn3 Ca3 SnA 104.36(6) 7_546 3_455 ?
Sn3 Ca3 SnA 48.87(3) 7_556 3_455 ?
Sn1 Ca3 SnA 87.81(3) 7_556 3_455 ?
Sn1 Ca3 SnA 149.94(7) 7_546 3_455 ?
Li1 Ca3 SnA 89.2(3) . 3_455 ?
Sn6 Ca3 SnA 140.54(3) 3_545 3_455 ?
SnA Ca3 SnA 78.75(5) 3_445 3_455 ?
Li3 Ca3 SnA 78.75(5) 3_445 3_455 ?
Sn1 Ca3 Li3 49.99(3) . 3_455 ?
Sn3 Ca3 Li3 104.36(6) 7_546 3_455 ?
Sn3 Ca3 Li3 48.87(3) 7_556 3_455 ?
Sn1 Ca3 Li3 87.81(3) 7_556 3_455 ?
Sn1 Ca3 Li3 149.94(7) 7_546 3_455 ?
Li1 Ca3 Li3 89.2(3) . 3_455 ?
Sn6 Ca3 Li3 140.54(3) 3_545 3_455 ?
SnA Ca3 Li3 78.8 3_445 3_455 ?
Li3 Ca3 Li3 78.75(5) 3_445 3_455 ?
SnA Ca3 Li3 0.0 3_455 3_455 ?
Sn1 Ca3 SnA 86.81(5) . 5_656 ?
Sn3 Ca3 SnA 133.87(3) 7_546 5_656 ?
Sn3 Ca3 SnA 133.87(3) 7_556 5_656 ?
Sn1 Ca3 SnA 48.46(3) 7_556 5_656 ?
Sn1 Ca3 SnA 48.46(3) 7_546 5_656 ?
Li1 Ca3 SnA 150.5(3) . 5_656 ?
Sn6 Ca3 SnA 56.75(4) 3_545 5_656 ?
SnA Ca3 SnA 113.12(5) 3_445 5_656 ?
Li3 Ca3 SnA 113.12(5) 3_445 5_656 ?
SnA Ca3 SnA 113.12(5) 3_455 5_656 ?
Li3 Ca3 SnA 113.12(5) 3_455 5_656 ?
Li2 Ca4 Li2 90.2(5) 3_545 3 ?
Li2 Ca4 Sn5 110.8(4) 3_545 3 ?
Li2 Ca4 Sn5 51.1(4) 3 3 ?
Li2 Ca4 Sn5 51.1(4) 3_545 3_545 ?
Li2 Ca4 Sn5 110.8(4) 3 3_545 ?
Sn5 Ca4 Sn5 87.80(5) 3 3_545 ?
Li2 Ca4 Sn4 156.9(4) 3_545 3 ?
Li2 Ca4 Sn4 86.7(3) 3 3 ?
Sn5 Ca4 Sn4 50.95(3) 3 3 ?
Sn5 Ca4 Sn4 109.12(6) 3_545 3 ?
Li2 Ca4 Sn4 86.7(3) 3_545 3_545 ?
Li2 Ca4 Sn4 156.9(4) 3 3_545 ?
Sn5 Ca4 Sn4 109.12(6) 3 3_545 ?
Sn5 Ca4 Sn4 50.95(3) 3_545 3_545 ?
Sn4 Ca4 Sn4 87.33(5) 3 3_545 ?
Li2 Ca4 Sn2 51.9(4) 3_545 3_545 ?
Li2 Ca4 Sn2 110.5(3) 3 3_545 ?
Sn5 Ca4 Sn2 157.96(7) 3 3_545 ?
Sn5 Ca4 Sn2 88.80(2) 3_545 3_545 ?
Sn4 Ca4 Sn2 149.39(7) 3 3_545 ?
Sn4 Ca4 Sn2 85.23(2) 3_545 3_545 ?
Li2 Ca4 Sn2 110.5(3) 3_545 3 ?
Li2 Ca4 Sn2 51.9(4) 3 3 ?
Sn5 Ca4 Sn2 88.80(2) 3 3 ?
Sn5 Ca4 Sn2 157.96(7) 3_545 3 ?
Sn4 Ca4 Sn2 85.23(2) 3 3 ?
Sn4 Ca4 Sn2 149.39(7) 3_545 3 ?
Sn2 Ca4 Sn2 86.23(5) 3_545 3 ?
Li2 Ca4 Li4 98.1(4) 3_545 . ?
Li2 Ca4 Li4 98.1(4) 3 . ?
Sn5 Ca4 Li4 135.95(3) 3 . ?
Sn5 Ca4 Li4 135.95(3) 3_545 . ?
Sn4 Ca4 Li4 105.01(5) 3 . ?
Sn4 Ca4 Li4 105.01(5) 3_545 . ?
Sn2 Ca4 Li4 49.18(3) 3_545 . ?
Sn2 Ca4 Li4 49.18(3) 3 . ?
Li2 Ca4 Li1 153.4(5) 3_545 3 ?
Li2 Ca4 Li1 88.1(3) 3 3 ?
Sn5 Ca4 Li1 88.5(2) 3 3 ?
Sn5 Ca4 Li1 151.9(3) 3_545 3 ?
Sn4 Ca4 Li1 49.4(3) 3 3 ?
Sn4 Ca4 Li1 104.7(2) 3_545 3 ?
Sn2 Ca4 Li1 104.3(3) 3_545 3 ?
Sn2 Ca4 Li1 49.6(3) 3 3 ?
Li4 Ca4 Li1 56.0(3) . 3 ?
Li2 Ca4 Li1 88.1(3) 3_545 3_545 ?
Li2 Ca4 Li1 153.4(5) 3 3_545 ?
Sn5 Ca4 Li1 151.9(3) 3 3_545 ?
Sn5 Ca4 Li1 88.5(2) 3_545 3_545 ?
Sn4 Ca4 Li1 104.7(2) 3 3_545 ?
Sn4 Ca4 Li1 49.4(3) 3_545 3_545 ?
Sn2 Ca4 Li1 49.6(3) 3_545 3_545 ?
Sn2 Ca4 Li1 104.3(3) 3 3_545 ?
Li4 Ca4 Li1 56.0(3) . 3_545 ?
Li1 Ca4 Li1 81.8(4) 3 3_545 ?
Sn5 Ca5 Sn5 180.00(3) 7_545 3_455 ?
Sn5 Ca5 Sn5 91.03(2) 7_545 7 ?
Sn5 Ca5 Sn5 88.97(2) 3_455 7 ?
Sn5 Ca5 Sn5 88.97(2) 7_545 3_445 ?
Sn5 Ca5 Sn5 91.03(2) 3_455 3_445 ?
Sn5 Ca5 Sn5 180.00(3) 7 3_445 ?
Sn5 Ca5 Sn2 91.537(15) 7_545 . ?
Sn5 Ca5 Sn2 88.463(15) 3_455 . ?
Sn5 Ca5 Sn2 91.537(15) 7 . ?
Sn5 Ca5 Sn2 88.463(15) 3_445 . ?
Sn5 Ca5 Sn2 88.463(15) 7_545 5 ?
Sn5 Ca5 Sn2 91.537(15) 3_455 5 ?
Sn5 Ca5 Sn2 88.463(15) 7 5 ?
Sn5 Ca5 Sn2 91.537(15) 3_445 5 ?
Sn2 Ca5 Sn2 180.0 . 5 ?
Sn5 Ca5 Li2 77.7(3) 7_545 3_445 ?
Sn5 Ca5 Li2 102.3(3) 3_455 3_445 ?
Sn5 Ca5 Li2 132.3(3) 7 3_445 ?
Sn5 Ca5 Li2 47.7(3) 3_445 3_445 ?
Sn2 Ca5 Li2 134.3(3) . 3_445 ?
Sn2 Ca5 Li2 45.7(3) 5 3_445 ?
Sn5 Ca5 Li2 102.3(3) 7_545 7 ?
Sn5 Ca5 Li2 77.7(3) 3_455 7 ?
Sn5 Ca5 Li2 47.7(3) 7 7 ?
Sn5 Ca5 Li2 132.3(3) 3_445 7 ?
Sn2 Ca5 Li2 45.7(3) . 7 ?
Sn2 Ca5 Li2 134.3(3) 5 7 ?
Li2 Ca5 Li2 180.0(5) 3_445 7 ?
Sn5 Ca5 Li2 132.3(3) 7_545 3_455 ?
Sn5 Ca5 Li2 47.7(3) 3_455 3_455 ?
Sn5 Ca5 Li2 77.7(3) 7 3_455 ?
Sn5 Ca5 Li2 102.3(3) 3_445 3_455 ?
Sn2 Ca5 Li2 134.3(3) . 3_455 ?
Sn2 Ca5 Li2 45.7(3) 5 3_455 ?
Li2 Ca5 Li2 76.9(5) 3_445 3_455 ?
Li2 Ca5 Li2 103.1(5) 7 3_455 ?
Sn5 Ca5 Li2 47.7(3) 7_545 7_545 ?
Sn5 Ca5 Li2 132.3(3) 3_455 7_545 ?
Sn5 Ca5 Li2 102.3(3) 7 7_545 ?
Sn5 Ca5 Li2 77.7(3) 3_445 7_545 ?
Sn2 Ca5 Li2 45.7(3) . 7_545 ?
Sn2 Ca5 Li2 134.3(3) 5 7_545 ?
Li2 Ca5 Li2 103.1(5) 3_445 7_545 ?
Li2 Ca5 Li2 76.9(5) 7 7_545 ?
Li2 Ca5 Li2 180.0(5) 3_455 7_545 ?
Sn5 Ca5 Li4 44.52(3) 7_545 7_545 ?
Sn5 Ca5 Li4 135.48(3) 3_455 7_545 ?
Sn5 Ca5 Li4 96.91(3) 7 7_545 ?
Sn5 Ca5 Li4 83.09(3) 3_445 7_545 ?
Sn2 Ca5 Li4 135.11(3) . 7_545 ?
Sn2 Ca5 Li4 44.89(3) 5 7_545 ?
Li2 Ca5 Li4 44.2(3) 3_445 7_545 ?
Li2 Ca5 Li4 135.8(3) 7 7_545 ?
Li2 Ca5 Li4 90.5(3) 3_455 7_545 ?
Li2 Ca5 Li4 89.5(3) 7_545 7_545 ?
Sn5 Ca5 Li4 135.48(3) 7_545 3_455 ?
Sn5 Ca5 Li4 44.52(3) 3_455 3_455 ?
Sn5 Ca5 Li4 83.09(3) 7 3_455 ?
Sn5 Ca5 Li4 96.91(3) 3_445 3_455 ?
Sn2 Ca5 Li4 44.89(3) . 3_455 ?
Sn2 Ca5 Li4 135.11(3) 5 3_455 ?
Li2 Ca5 Li4 135.8(3) 3_445 3_455 ?
Li2 Ca5 Li4 44.2(3) 7 3_455 ?
Li2 Ca5 Li4 89.5(3) 3_455 3_455 ?
Li2 Ca5 Li4 90.5(3) 7_545 3_455 ?
Li4 Ca5 Li4 180.00(9) 7_545 3_455 ?
Sn3 Li1 Sn3 109.5(6) 7_556 7_546 ?
Sn3 Li1 Sn4 112.9(4) 7_556 . ?
Sn3 Li1 Sn4 112.9(4) 7_546 . ?
Sn3 Li1 Sn2 108.6(5) 7_556 . ?
Sn3 Li1 Sn2 108.6(5) 7_546 . ?
Sn4 Li1 Sn2 104.0(5) . . ?
Sn3 Li1 SnB 124.0(7) 7_556 3_445 ?
Sn3 Li1 SnB 54.1(2) 7_546 3_445 ?
Sn4 Li1 SnB 122.8(4) . 3_445 ?
Sn2 Li1 SnB 54.5(3) . 3_445 ?
Sn3 Li1 Li4 124.0(7) 7_556 3_445 ?
Sn3 Li1 Li4 54.1(2) 7_546 3_445 ?
Sn4 Li1 Li4 122.8(4) . 3_445 ?
Sn2 Li1 Li4 54.5(3) . 3_445 ?
SnB Li1 Li4 0.0 3_445 3_445 ?
Sn3 Li1 SnB 54.1(2) 7_556 3_455 ?
Sn3 Li1 SnB 124.0(7) 7_546 3_455 ?
Sn4 Li1 SnB 122.8(4) . 3_455 ?
Sn2 Li1 SnB 54.5(3) . 3_455 ?
SnB Li1 SnB 89.1(5) 3_445 3_455 ?
Li4 Li1 SnB 89.1(5) 3_445 3_455 ?
Sn3 Li1 Li4 54.1(2) 7_556 3_455 ?
Sn3 Li1 Li4 124.0(7) 7_546 3_455 ?
Sn4 Li1 Li4 122.8(4) . 3_455 ?
Sn2 Li1 Li4 54.5(3) . 3_455 ?
SnB Li1 Li4 89.1 3_445 3_455 ?
Li4 Li1 Li4 89.1(5) 3_445 3_455 ?
SnB Li1 Li4 0.0 3_455 3_455 ?
Sn3 Li1 Ca2 64.6(4) 7_556 . ?
Sn3 Li1 Ca2 64.6(4) 7_546 . ?
Sn4 Li1 Ca2 174.4(6) . . ?
Sn2 Li1 Ca2 81.6(5) . . ?
SnB Li1 Ca2 60.4(3) 3_445 . ?
Li4 Li1 Ca2 60.4(3) 3_445 . ?
SnB Li1 Ca2 60.4(3) 3_455 . ?
Li4 Li1 Ca2 60.4(3) 3_455 . ?
Sn3 Li1 Ca3 60.1(3) 7_556 . ?
Sn3 Li1 Ca3 60.1(3) 7_546 . ?
Sn4 Li1 Ca3 102.3(5) . . ?
Sn2 Li1 Ca3 153.7(7) . . ?
SnB Li1 Ca3 109.7(4) 3_445 . ?
Li4 Li1 Ca3 109.7(4) 3_445 . ?
SnB Li1 Ca3 109.7(4) 3_455 . ?
Li4 Li1 Ca3 109.7(4) 3_455 . ?
Ca2 Li1 Ca3 72.1(3) . . ?
Sn3 Li1 Ca4 165.9(4) 7_556 3_445 ?
Sn3 Li1 Ca4 84.28(10) 7_546 3_445 ?
Sn4 Li1 Ca4 62.0(3) . 3_445 ?
Sn2 Li1 Ca4 62.5(3) . 3_445 ?
SnB Li1 Ca4 61.40(18) 3_445 3_445 ?
Li4 Li1 Ca4 61.40(18) 3_445 3_445 ?
SnB Li1 Ca4 116.1(5) 3_455 3_445 ?
Li4 Li1 Ca4 116.1(5) 3_455 3_445 ?
Ca2 Li1 Ca4 121.7(4) . 3_445 ?
Ca3 Li1 Ca4 132.8(3) . 3_445 ?
Sn3 Li1 Ca4 84.28(10) 7_556 3_455 ?
Sn3 Li1 Ca4 165.9(4) 7_546 3_455 ?
Sn4 Li1 Ca4 62.0(3) . 3_455 ?
Sn2 Li1 Ca4 62.5(3) . 3_455 ?
SnB Li1 Ca4 116.1(5) 3_445 3_455 ?
Li4 Li1 Ca4 116.1(5) 3_445 3_455 ?
SnB Li1 Ca4 61.40(18) 3_455 3_455 ?
Li4 Li1 Ca4 61.40(18) 3_455 3_455 ?
Ca2 Li1 Ca4 121.7(4) . 3_455 ?
Ca3 Li1 Ca4 132.8(3) . 3_455 ?
Ca4 Li1 Ca4 81.8(4) 3_445 3_455 ?
Sn2 Li2 Sn2 112.0(6) 7_545 7 ?
Sn2 Li2 Sn5 116.1(5) 7_545 . ?
Sn2 Li2 Sn5 116.1(5) 7 . ?
Sn2 Li2 SnB 60.5(3) 7_545 5_655 ?
Sn2 Li2 SnB 60.5(3) 7 5_655 ?
Sn5 Li2 SnB 113.6(8) . 5_655 ?
Sn2 Li2 Li4 60.5(3) 7_545 5_655 ?
Sn2 Li2 Li4 60.5(3) 7 5_655 ?
Sn5 Li2 Li4 113.6(8) . 5_655 ?
SnB Li2 Li4 0.0 5_655 5_655 ?
Sn2 Li2 Sn2 100.4(6) 7_545 . ?
Sn2 Li2 Sn2 100.4(6) 7 . ?
Sn5 Li2 Sn2 109.4(6) . . ?
SnB Li2 Sn2 137.0(8) 5_655 . ?
Li4 Li2 Sn2 137.0(8) 5_655 . ?
Sn2 Li2 Ca4 165.1(7) 7_545 3_455 ?
Sn2 Li2 Ca4 78.01(11) 7 3_455 ?
Sn5 Li2 Ca4 65.7(3) . 3_455 ?
SnB Li2 Ca4 133.7(3) 5_655 3_455 ?
Li4 Li2 Ca4 133.7(3) 5_655 3_455 ?
Sn2 Li2 Ca4 66.2(4) . 3_455 ?
Sn2 Li2 Ca4 78.01(11) 7_545 3_445 ?
Sn2 Li2 Ca4 165.1(7) 7 3_445 ?
Sn5 Li2 Ca4 65.7(3) . 3_445 ?
SnB Li2 Ca4 133.7(3) 5_655 3_445 ?
Li4 Li2 Ca4 133.7(3) 5_655 3_445 ?
Sn2 Li2 Ca4 66.2(4) . 3_445 ?
Ca4 Li2 Ca4 90.2(5) 3_455 3_445 ?
Sn2 Li2 Ca4 63.4(4) 7_545 5_655 ?
Sn2 Li2 Ca4 63.4(4) 7 5_655 ?
Sn5 Li2 Ca4 178.5(8) . 5_655 ?
SnB Li2 Ca4 64.9(4) 5_655 5_655 ?
Li4 Li2 Ca4 64.9(4) 5_655 5_655 ?
Sn2 Li2 Ca4 72.1(5) . 5_655 ?
Ca4 Li2 Ca4 115.2(5) 3_455 5_655 ?
Ca4 Li2 Ca4 115.2(5) 3_445 5_655 ?
Sn2 Li2 Ca5 123.8(7) 7_545 3 ?
Sn2 Li2 Ca5 61.7(3) 7 3 ?
Sn5 Li2 Ca5 57.3(4) . 3 ?
SnB Li2 Ca5 72.3(4) 5_655 3 ?
Li4 Li2 Ca5 72.3(4) 5_655 3 ?
Sn2 Li2 Ca5 135.6(3) . 3 ?
Ca4 Li2 Ca5 70.3(3) 3_455 3 ?
Ca4 Li2 Ca5 122.9(6) 3_445 3 ?
Ca4 Li2 Ca5 121.7(4) 5_655 3 ?
Sn2 Li2 Ca5 61.7(3) 7_545 3_545 ?
Sn2 Li2 Ca5 123.8(7) 7 3_545 ?
Sn5 Li2 Ca5 57.3(4) . 3_545 ?
SnB Li2 Ca5 72.3(4) 5_655 3_545 ?
Li4 Li2 Ca5 72.3(4) 5_655 3_545 ?
Sn2 Li2 Ca5 135.6(3) . 3_545 ?
Ca4 Li2 Ca5 122.9(6) 3_455 3_545 ?
Ca4 Li2 Ca5 70.3(3) 3_445 3_545 ?
Ca4 Li2 Ca5 121.7(4) 5_655 3_545 ?
Ca5 Li2 Ca5 76.9(5) 3 3_545 ?
Sn3 Li3 Sn4 106.31(5) 5_656 . ?
Sn3 Li3 Sn1 113.73(3) 5_656 3 ?
Sn4 Li3 Sn1 108.97(3) . 3 ?
Sn3 Li3 Sn1 113.73(3) 5_656 3_545 ?
Sn4 Li3 Sn1 108.97(3) . 3_545 ?
Sn1 Li3 Sn1 105.03(4) 3 3_545 ?
Sn3 Li3 Ca2 63.98(4) 5_656 3_545 ?
Sn4 Li3 Ca2 64.08(4) . 3_545 ?
Sn1 Li3 Ca2 170.11(4) 3 3_545 ?
Sn1 Li3 Ca2 84.31(3) 3_545 3_545 ?
Sn3 Li3 Ca2 63.98(4) 5_656 3 ?
Sn4 Li3 Ca2 64.08(4) . 3 ?
Sn1 Li3 Ca2 84.31(3) 3 3 ?
Sn1 Li3 Ca2 170.11(4) 3_545 3 ?
Ca2 Li3 Ca2 86.19(6) 3_545 3 ?
Sn3 Li3 Ca3 58.18(4) 5_656 3 ?
Sn4 Li3 Ca3 133.67(4) . 3 ?
Sn1 Li3 Ca3 56.69(4) 3 3 ?
Sn1 Li3 Ca3 117.23(5) 3_545 3 ?
Ca2 Li3 Ca3 122.15(6) 3_545 3 ?
Ca2 Li3 Ca3 70.44(5) 3 3 ?
Sn3 Li3 Ca3 58.18(4) 5_656 3_545 ?
Sn4 Li3 Ca3 133.67(4) . 3_545 ?
Sn1 Li3 Ca3 117.23(5) 3 3_545 ?
Sn1 Li3 Ca3 56.69(4) 3_545 3_545 ?
Ca2 Li3 Ca3 70.44(5) 3_545 3_545 ?
Ca2 Li3 Ca3 122.15(6) 3 3_545 ?
Ca3 Li3 Ca3 78.75(5) 3 3_545 ?
Sn3 Li3 Ca3 106.46(5) 5_656 5_656 ?
Sn4 Li3 Ca3 147.23(6) . 5_656 ?
Sn1 Li3 Ca3 56.51(3) 3 5_656 ?
Sn1 Li3 Ca3 56.51(3) 3_545 5_656 ?
Ca2 Li3 Ca3 133.17(4) 3_545 5_656 ?
Ca2 Li3 Ca3 133.17(4) 3 5_656 ?
Ca3 Li3 Ca3 66.88(5) 3 5_656 ?
Ca3 Li3 Ca3 66.88(5) 3_545 5_656 ?
Sn3 Li3 Ca1 134.02(4) 5_656 7_546 ?
Sn4 Li3 Ca1 55.10(4) . 7_546 ?
Sn1 Li3 Ca1 112.18(5) 3 7_546 ?
Sn1 Li3 Ca1 54.66(3) 3_545 7_546 ?
Ca2 Li3 Ca1 70.37(5) 3_545 7_546 ?
Ca2 Li3 Ca1 119.15(6) 3 7_546 ?
Ca3 Li3 Ca1 166.06(6) 3 7_546 ?
Ca3 Li3 Ca1 101.90(3) 3_545 7_546 ?
Ca3 Li3 Ca1 100.35(5) 5_656 7_546 ?
Sn3 Li3 Ca1 134.02(4) 5_656 7_556 ?
Sn4 Li3 Ca1 55.10(4) . 7_556 ?
Sn1 Li3 Ca1 54.66(3) 3 7_556 ?
Sn1 Li3 Ca1 112.18(5) 3_545 7_556 ?
Ca2 Li3 Ca1 119.15(6) 3_545 7_556 ?
Ca2 Li3 Ca1 70.37(5) 3 7_556 ?
Ca3 Li3 Ca1 101.90(3) 3 7_556 ?
Ca3 Li3 Ca1 166.06(6) 3_545 7_556 ?
Ca3 Li3 Ca1 100.35(5) 5_656 7_556 ?
Ca1 Li3 Ca1 74.07(5) 7_546 7_556 ?
Sn5 Li4 Sn3 107.90(7) . 5_656 ?
Sn5 Li4 Sn2 110.40(5) . 3_545 ?
Sn3 Li4 Sn2 110.21(5) 5_656 3_545 ?
Sn5 Li4 Sn2 110.40(5) . 3 ?
Sn3 Li4 Sn2 110.21(5) 5_656 3 ?
Sn2 Li4 Sn2 107.73(7) 3_545 3 ?
Sn5 Li4 Li2 100.4(5) . 5_655 ?
Sn3 Li4 Li2 151.7(5) 5_656 5_655 ?
Sn2 Li4 Li2 57.95(14) 3_545 5_655 ?
Sn2 Li4 Li2 57.95(14) 3 5_655 ?
Sn5 Li4 Li1 124.9(3) . 3 ?
Sn3 Li4 Li1 54.5(2) 5_656 3 ?
Sn2 Li4 Li1 124.7(3) 3_545 3 ?
Sn2 Li4 Li1 55.7(2) 3 3 ?
Li2 Li4 Li1 108.4(4) 5_655 3 ?
Sn5 Li4 Li1 124.9(3) . 3_545 ?
Sn3 Li4 Li1 54.5(2) 5_656 3_545 ?
Sn2 Li4 Li1 55.7(2) 3_545 3_545 ?
Sn2 Li4 Li1 124.7(3) 3 3_545 ?
Li2 Li4 Li1 108.4(4) 5_655 3_545 ?
Li1 Li4 Li1 89.1(5) 3 3_545 ?
Sn5 Li4 Ca2 64.60(5) . 3 ?
Sn3 Li4 Ca2 64.97(5) 5_656 3 ?
Sn2 Li4 Ca2 169.76(6) 3_545 3 ?
Sn2 Li4 Ca2 82.51(3) 3 3 ?
Li2 Li4 Ca2 130.6(2) 5_655 3 ?
Li1 Li4 Ca2 60.9(3) 3 3 ?
Li1 Li4 Ca2 118.7(3) 3_545 3 ?
Sn5 Li4 Ca2 64.60(5) . 3_545 ?
Sn3 Li4 Ca2 64.97(5) 5_656 3_545 ?
Sn2 Li4 Ca2 82.51(3) 3_545 3_545 ?
Sn2 Li4 Ca2 169.76(6) 3 3_545 ?
Li2 Li4 Ca2 130.6(2) 5_655 3_545 ?
Li1 Li4 Ca2 118.7(3) 3 3_545 ?
Li1 Li4 Ca2 60.9(3) 3_545 3_545 ?
Ca2 Li4 Ca2 87.26(7) 3 3_545 ?
Sn5 Li4 Ca4 166.86(9) . . ?
Sn3 Li4 Ca4 85.24(7) 5_656 . ?
Sn2 Li4 Ca4 63.41(4) 3_545 . ?
Sn2 Li4 Ca4 63.41(4) 3 . ?
Li2 Li4 Ca4 66.5(5) 5_655 . ?
Li1 Li4 Ca4 62.6(3) 3 . ?
Li1 Li4 Ca4 62.6(3) 3_545 . ?
Ca2 Li4 Ca4 123.38(6) 3 . ?
Ca2 Li4 Ca4 123.38(6) 3_545 . ?
Sn5 Li4 Ca5 54.05(3) . 3_545 ?
Sn3 Li4 Ca5 135.55(4) 5_656 3_545 ?
Sn2 Li4 Ca5 57.74(3) 3_545 3_545 ?
Sn2 Li4 Ca5 114.19(6) 3 3_545 ?
Li2 Li4 Ca5 63.5(3) 5_655 3_545 ?
Li1 Li4 Ca5 169.7(2) 3 3_545 ?
Li1 Li4 Ca5 99.5(2) 3_545 3_545 ?
Ca2 Li4 Ca5 118.56(7) 3 3_545 ?
Ca2 Li4 Ca5 70.86(4) 3_545 3_545 ?
Ca4 Li4 Ca5 116.38(5) . 3_545 ?
Sn5 Li4 Ca5 54.05(3) . 3 ?
Sn3 Li4 Ca5 135.55(4) 5_656 3 ?
Sn2 Li4 Ca5 114.19(6) 3_545 3 ?
Sn2 Li4 Ca5 57.74(3) 3 3 ?
Li2 Li4 Ca5 63.5(3) 5_655 3 ?
Li1 Li4 Ca5 99.5(2) 3 3 ?
Li1 Li4 Ca5 169.7(2) 3_545 3 ?
Ca2 Li4 Ca5 70.86(4) 3 3 ?
Ca2 Li4 Ca5 118.56(7) 3_545 3 ?
Ca4 Li4 Ca5 116.38(5) . 3 ?
Ca5 Li4 Ca5 71.47(4) 3_545 3 ?
SnA Sn1 Li3 0.0 3_445 3_445 ?
SnA Sn1 SnA 105.03(4) 3_445 3_455 ?
Li3 Sn1 SnA 105.03(4) 3_445 3_455 ?
SnA Sn1 Li3 105.0 3_445 3_455 ?
Li3 Sn1 Li3 105.03(4) 3_445 3_455 ?
SnA Sn1 Li3 0.0 3_455 3_455 ?
SnA Sn1 Ca3 73.33(4) 3_445 . ?
Li3 Sn1 Ca3 73.33(4) 3_445 . ?
SnA Sn1 Ca3 73.33(4) 3_455 . ?
Li3 Sn1 Ca3 73.33(4) 3_455 . ?
SnA Sn1 Ca1 77.51(4) 3_445 5_556 ?
Li3 Sn1 Ca1 77.51(4) 3_445 5_556 ?
SnA Sn1 Ca1 77.51(4) 3_455 5_556 ?
Li3 Sn1 Ca1 77.51(4) 3_455 5_556 ?
Ca3 Sn1 Ca1 131.05(6) . 5_556 ?
SnA Sn1 Ca3 150.69(5) 3_445 7_556 ?
Li3 Sn1 Ca3 150.69(5) 3_445 7_556 ?
SnA Sn1 Ca3 75.03(4) 3_455 7_556 ?
Li3 Sn1 Ca3 75.03(4) 3_455 7_556 ?
Ca3 Sn1 Ca3 78.87(5) . 7_556 ?
Ca1 Sn1 Ca3 129.47(4) 5_556 7_556 ?
SnA Sn1 Ca3 75.03(4) 3_445 7_546 ?
Li3 Sn1 Ca3 75.03(4) 3_445 7_546 ?
SnA Sn1 Ca3 150.69(5) 3_455 7_546 ?
Li3 Sn1 Ca3 150.69(5) 3_455 7_546 ?
Ca3 Sn1 Ca3 78.87(5) . 7_546 ?
Ca1 Sn1 Ca3 129.47(4) 5_556 7_546 ?
Ca3 Sn1 Ca3 90.83(6) 7_556 7_546 ?
SnA Sn1 Sn6 69.15(2) 3_445 1_545 ?
Li3 Sn1 Sn6 69.15(2) 3_445 1_545 ?
SnA Sn1 Sn6 140.63(4) 3_455 1_545 ?
Li3 Sn1 Sn6 140.63(4) 3_455 1_545 ?
Ca3 Sn1 Sn6 134.645(10) . 1_545 ?
Ca1 Sn1 Sn6 63.14(3) 5_556 1_545 ?
Ca3 Sn1 Sn6 129.31(4) 7_556 1_545 ?
Ca3 Sn1 Sn6 67.68(4) 7_546 1_545 ?
SnA Sn1 Sn6 140.63(4) 3_445 . ?
Li3 Sn1 Sn6 140.63(4) 3_445 . ?
SnA Sn1 Sn6 69.15(2) 3_455 . ?
Li3 Sn1 Sn6 69.15(2) 3_455 . ?
Ca3 Sn1 Sn6 134.645(10) . . ?
Ca1 Sn1 Sn6 63.14(3) 5_556 . ?
Ca3 Sn1 Sn6 67.68(4) 7_556 . ?
Ca3 Sn1 Sn6 129.31(4) 7_546 . ?
Sn6 Sn1 Sn6 90.69(2) 1_545 . ?
SnA Sn1 Ca1 125.72(2) 3_445 . ?
Li3 Sn1 Ca1 125.72(2) 3_445 . ?
SnA Sn1 Ca1 125.72(2) 3_455 . ?
Li3 Sn1 Ca1 125.72(2) 3_455 . ?
Ca3 Sn1 Ca1 134.53(6) . . ?
Ca1 Sn1 Ca1 94.42(5) 5_556 . ?
Ca3 Sn1 Ca1 69.77(4) 7_556 . ?
Ca3 Sn1 Ca1 69.77(4) 7_546 . ?
Sn6 Sn1 Ca1 59.87(2) 1_545 . ?
Sn6 Sn1 Ca1 59.87(2) . . ?
Li2 Sn2 Li2 112.0(6) 7_545 7 ?
Li2 Sn2 SnB 149.7(5) 7_545 3_455 ?
Li2 Sn2 SnB 61.6(4) 7 3_455 ?
Li2 Sn2 Li4 149.7(5) 7_545 3_455 ?
Li2 Sn2 Li4 61.6(4) 7 3_455 ?
SnB Sn2 Li4 0.0 3_455 3_455 ?
Li2 Sn2 SnB 61.6(4) 7_545 3_445 ?
Li2 Sn2 SnB 149.7(5) 7 3_445 ?
SnB Sn2 SnB 107.73(7) 3_455 3_445 ?
Li4 Sn2 SnB 107.73(7) 3_455 3_445 ?
Li2 Sn2 Li4 61.6(4) 7_545 3_445 ?
Li2 Sn2 Li4 149.7(5) 7 3_445 ?
SnB Sn2 Li4 107.7 3_455 3_445 ?
Li4 Sn2 Li4 107.73(7) 3_455 3_445 ?
SnB Sn2 Li4 0.0 3_445 3_445 ?
Li2 Sn2 Li1 124.0(3) 7_545 . ?
Li2 Sn2 Li1 124.0(3) 7 . ?
SnB Sn2 Li1 69.7(2) 3_455 . ?
Li4 Sn2 Li1 69.7(2) 3_455 . ?
SnB Sn2 Li1 69.7(2) 3_445 . ?
Li4 Sn2 Li1 69.7(2) 3_445 . ?
Li2 Sn2 Li2 79.6(6) 7_545 . ?
Li2 Sn2 Li2 79.6(6) 7 . ?
SnB Sn2 Li2 124.30(9) 3_455 . ?
Li4 Sn2 Li2 124.30(9) 3_455 . ?
SnB Sn2 Li2 124.30(9) 3_445 . ?
Li4 Sn2 Li2 124.30(9) 3_445 . ?
Li1 Sn2 Li2 108.8(5) . . ?
Li2 Sn2 Ca4 141.0(5) 7_545 3_455 ?
Li2 Sn2 Ca4 69.2(4) 7 3_455 ?
SnB Sn2 Ca4 67.41(5) 3_455 3_455 ?
Li4 Sn2 Ca4 67.41(5) 3_455 3_455 ?
SnB Sn2 Ca4 136.04(6) 3_445 3_455 ?
Li4 Sn2 Ca4 136.04(6) 3_445 3_455 ?
Li1 Sn2 Ca4 67.9(3) . 3_455 ?
Li2 Sn2 Ca4 62.0(2) . 3_455 ?
Li2 Sn2 Ca4 69.2(4) 7_545 3_445 ?
Li2 Sn2 Ca4 141.0(5) 7 3_445 ?
SnB Sn2 Ca4 136.04(6) 3_455 3_445 ?
Li4 Sn2 Ca4 136.04(6) 3_455 3_445 ?
SnB Sn2 Ca4 67.41(5) 3_445 3_445 ?
Li4 Sn2 Ca4 67.41(5) 3_445 3_445 ?
Li1 Sn2 Ca4 67.9(3) . 3_445 ?
Li2 Sn2 Ca4 62.0(2) . 3_445 ?
Ca4 Sn2 Ca4 86.23(5) 3_455 3_445 ?
Li2 Sn2 Ca5 72.6(5) 7_545 . ?
Li2 Sn2 Ca5 72.6(5) 7 . ?
SnB Sn2 Ca5 77.37(4) 3_455 . ?
Li4 Sn2 Ca5 77.37(4) 3_455 . ?
SnB Sn2 Ca5 77.37(4) 3_445 . ?
Li4 Sn2 Ca5 77.37(4) 3_445 . ?
Li1 Sn2 Ca5 122.3(4) . . ?
Li2 Sn2 Ca5 128.9(4) . . ?
Ca4 Sn2 Ca5 136.87(3) 3_455 . ?
Ca4 Sn2 Ca5 136.87(3) 3_445 . ?
Li2 Sn2 Ca4 56.5(3) 7_545 5_655 ?
Li2 Sn2 Ca4 56.5(3) 7 5_655 ?
SnB Sn2 Ca4 114.91(4) 3_455 5_655 ?
Li4 Sn2 Ca4 114.91(4) 3_455 5_655 ?
SnB Sn2 Ca4 114.91(4) 3_445 5_655 ?
Li4 Sn2 Ca4 114.91(4) 3_445 5_655 ?
Li1 Sn2 Ca4 170.4(4) . 5_655 ?
Li2 Sn2 Ca4 61.6(4) . 5_655 ?
Ca4 Sn2 Ca4 105.50(4) 3_455 5_655 ?
Ca4 Sn2 Ca4 105.50(4) 3_445 5_655 ?
Ca5 Sn2 Ca4 67.35(3) . 5_655 ?
SnB Sn3 Li4 0.0 5_656 5_656 ?
SnB Sn3 Li1 71.5(3) 5_656 7_556 ?
Li4 Sn3 Li1 71.5(3) 5_656 7_556 ?
SnB Sn3 Li1 71.5(3) 5_656 7_546 ?
Li4 Sn3 Li1 71.5(3) 5_656 7_546 ?
Li1 Sn3 Li1 109.5(6) 7_556 7_546 ?
SnB Sn3 SnA 109.54(6) 5_656 5_656 ?
Li4 Sn3 SnA 109.54(6) 5_656 5_656 ?
Li1 Sn3 SnA 124.1(3) 7_556 5_656 ?
Li1 Sn3 SnA 124.1(3) 7_546 5_656 ?
SnB Sn3 Li3 109.54(6) 5_656 5_656 ?
Li4 Sn3 Li3 109.54(6) 5_656 5_656 ?
Li1 Sn3 Li3 124.1(3) 7_556 5_656 ?
Li1 Sn3 Li3 124.1(3) 7_546 5_656 ?
SnA Sn3 Li3 0.0 5_656 5_656 ?
SnB Sn3 Ca3 134.22(3) 5_656 7_546 ?
Li4 Sn3 Ca3 134.22(3) 5_656 7_546 ?
Li1 Sn3 Ca3 146.7(4) 7_556 7_546 ?
Li1 Sn3 Ca3 70.7(3) 7_546 7_546 ?
SnA Sn3 Ca3 72.95(4) 5_656 7_546 ?
Li3 Sn3 Ca3 72.95(4) 5_656 7_546 ?
SnB Sn3 Ca3 134.22(3) 5_656 7_556 ?
Li4 Sn3 Ca3 134.22(3) 5_656 7_556 ?
Li1 Sn3 Ca3 70.7(3) 7_556 7_556 ?
Li1 Sn3 Ca3 146.7(4) 7_546 7_556 ?
SnA Sn3 Ca3 72.95(4) 5_656 7_556 ?
Li3 Sn3 Ca3 72.95(4) 5_656 7_556 ?
Ca3 Sn3 Ca3 91.10(6) 7_546 7_556 ?
SnB Sn3 Ca1 119.66(6) 5_656 . ?
Li4 Sn3 Ca1 119.66(6) 5_656 . ?
Li1 Sn3 Ca1 74.9(4) 7_556 . ?
Li1 Sn3 Ca1 74.9(4) 7_546 . ?
SnA Sn3 Ca1 130.79(5) 5_656 . ?
Li3 Sn3 Ca1 130.79(5) 5_656 . ?
Ca3 Sn3 Ca1 73.15(5) 7_546 . ?
Ca3 Sn3 Ca1 73.15(5) 7_556 . ?
SnB Sn3 Ca2 65.28(5) 5_656 7_556 ?
Li4 Sn3 Ca2 65.28(5) 5_656 7_556 ?
Li1 Sn3 Ca2 65.5(4) 7_556 7_556 ?
Li1 Sn3 Ca2 135.7(4) 7_546 7_556 ?
SnA Sn3 Ca2 65.48(4) 5_656 7_556 ?
Li3 Sn3 Ca2 65.48(4) 5_656 7_556 ?
Ca3 Sn3 Ca2 138.42(5) 7_546 7_556 ?
Ca3 Sn3 Ca2 76.14(5) 7_556 7_556 ?
Ca1 Sn3 Ca2 135.94(3) . 7_556 ?
SnB Sn3 Ca2 65.28(5) 5_656 7_546 ?
Li4 Sn3 Ca2 65.28(5) 5_656 7_546 ?
Li1 Sn3 Ca2 135.7(4) 7_556 7_546 ?
Li1 Sn3 Ca2 65.5(4) 7_546 7_546 ?
SnA Sn3 Ca2 65.48(4) 5_656 7_546 ?
Li3 Sn3 Ca2 65.48(4) 5_656 7_546 ?
Ca3 Sn3 Ca2 76.14(5) 7_546 7_546 ?
Ca3 Sn3 Ca2 138.42(5) 7_556 7_546 ?
Ca1 Sn3 Ca2 135.94(3) . 7_546 ?
Ca2 Sn3 Ca2 87.53(5) 7_556 7_546 ?
Sn5 Sn4 Li1 112.8(3) . . ?
Sn5 Sn4 Li3 107.25(4) . . ?
Li1 Sn4 Li3 139.9(3) . . ?
Sn5 Sn4 Ca1 134.16(3) . 7_556 ?
Li1 Sn4 Ca1 74.8(2) . 7_556 ?
Li3 Sn4 Ca1 77.62(4) . 7_556 ?
Sn5 Sn4 Ca1 134.16(3) . 7_546 ?
Li1 Sn4 Ca1 74.8(2) . 7_546 ?
Li3 Sn4 Ca1 77.62(4) . 7_546 ?
Ca1 Sn4 Ca1 91.67(6) 7_556 7_546 ?
Sn5 Sn4 Ca4 64.27(4) . 3_445 ?
Li1 Sn4 Ca4 68.6(2) . 3_445 ?
Li3 Sn4 Ca4 132.95(3) . 3_445 ?
Ca1 Sn4 Ca4 143.37(5) 7_556 3_445 ?
Ca1 Sn4 Ca4 79.16(4) 7_546 3_445 ?
Sn5 Sn4 Ca4 64.27(4) . 3_455 ?
Li1 Sn4 Ca4 68.6(2) . 3_455 ?
Li3 Sn4 Ca4 132.95(3) . 3_455 ?
Ca1 Sn4 Ca4 79.16(4) 7_556 3_455 ?
Ca1 Sn4 Ca4 143.37(5) 7_546 3_455 ?
Ca4 Sn4 Ca4 87.33(5) 3_445 3_455 ?
Sn5 Sn4 Ca2 63.94(4) . 3 ?
Li1 Sn4 Ca2 134.52(9) . 3 ?
Li3 Sn4 Ca2 65.18(4) . 3 ?
Ca1 Sn4 Ca2 78.86(4) 7_556 3 ?
Ca1 Sn4 Ca2 142.75(5) 7_546 3 ?
Ca4 Sn4 Ca2 128.21(5) 3_445 3 ?
Ca4 Sn4 Ca2 70.51(5) 3_455 3 ?
Sn5 Sn4 Ca2 63.94(4) . 3_545 ?
Li1 Sn4 Ca2 134.52(9) . 3_545 ?
Li3 Sn4 Ca2 65.18(4) . 3_545 ?
Ca1 Sn4 Ca2 142.75(5) 7_556 3_545 ?
Ca1 Sn4 Ca2 78.86(4) 7_546 3_545 ?
Ca4 Sn4 Ca2 70.51(5) 3_445 3_545 ?
Ca4 Sn4 Ca2 128.21(5) 3_455 3_545 ?
Ca2 Sn4 Ca2 87.18(5) 3 3_545 ?
Li4 Sn5 Li2 146.0(4) . . ?
Li4 Sn5 Sn4 109.00(5) . . ?
Li2 Sn5 Sn4 105.0(4) . . ?
Li4 Sn5 Ca5 81.43(3) . 3_545 ?
Li2 Sn5 Ca5 75.0(3) . 3_545 ?
Sn4 Sn5 Ca5 134.100(10) . 3_545 ?
Li4 Sn5 Ca5 81.43(3) . 3 ?
Li2 Sn5 Ca5 75.0(3) . 3 ?
Sn4 Sn5 Ca5 134.100(10) . 3 ?
Ca5 Sn5 Ca5 91.03(2) 3_545 3 ?
Li4 Sn5 Ca2 65.66(5) . 3 ?
Li2 Sn5 Ca2 132.10(15) . 3 ?
Sn4 Sn5 Ca2 65.05(4) . 3 ?
Ca5 Sn5 Ca2 146.90(4) 3_545 3 ?
Ca5 Sn5 Ca2 81.07(3) 3 3 ?
Li4 Sn5 Ca2 65.66(5) . 3_545 ?
Li2 Sn5 Ca2 132.10(15) . 3_545 ?
Sn4 Sn5 Ca2 65.05(4) . 3_545 ?
Ca5 Sn5 Ca2 81.07(3) 3_545 3_545 ?
Ca5 Sn5 Ca2 146.90(4) 3 3_545 ?
Ca2 Sn5 Ca2 88.19(5) 3 3_545 ?
Li4 Sn5 Ca4 133.48(3) . 3_445 ?
Li2 Sn5 Ca4 63.2(3) . 3_445 ?
Sn4 Sn5 Ca4 64.78(4) . 3_445 ?
Ca5 Sn5 Ca4 75.77(3) 3_545 3_445 ?
Ca5 Sn5 Ca4 138.04(4) 3 3_445 ?
Ca2 Sn5 Ca4 129.83(5) 3 3_445 ?
Ca2 Sn5 Ca4 71.06(5) 3_545 3_445 ?
Li4 Sn5 Ca4 133.48(3) . 3_455 ?
Li2 Sn5 Ca4 63.2(3) . 3_455 ?
Sn4 Sn5 Ca4 64.78(4) . 3_455 ?
Ca5 Sn5 Ca4 138.04(4) 3_545 3_455 ?
Ca5 Sn5 Ca4 75.77(3) 3 3_455 ?
Ca2 Sn5 Ca4 71.06(5) 3 3_455 ?
Ca2 Sn5 Ca4 129.83(5) 3_545 3_455 ?
Ca4 Sn5 Ca4 87.80(5) 3_445 3_455 ?
Sn1 Sn6 Sn1 89.31(2) . 5_556 ?
Sn1 Sn6 Sn1 90.69(2) . 1_565 ?
Sn1 Sn6 Sn1 180.0 5_556 1_565 ?
Sn1 Sn6 Sn1 180.0 . 5_566 ?
Sn1 Sn6 Sn1 90.69(2) 5_556 5_566 ?
Sn1 Sn6 Sn1 89.31(2) 1_565 5_566 ?
Sn1 Sn6 Ca1 63.89(3) . . ?
Sn1 Sn6 Ca1 57.81(3) 5_556 . ?
Sn1 Sn6 Ca1 122.19(3) 1_565 . ?
Sn1 Sn6 Ca1 116.11(3) 5_566 . ?
Sn1 Sn6 Ca1 57.81(3) . 5_556 ?
Sn1 Sn6 Ca1 63.89(3) 5_556 5_556 ?
Sn1 Sn6 Ca1 116.11(3) 1_565 5_556 ?
Sn1 Sn6 Ca1 122.19(3) 5_566 5_556 ?
Ca1 Sn6 Ca1 93.71(5) . 5_556 ?
Sn1 Sn6 Ca1 122.19(3) . 1_565 ?
Sn1 Sn6 Ca1 116.11(3) 5_556 1_565 ?
Sn1 Sn6 Ca1 63.89(3) 1_565 1_565 ?
Sn1 Sn6 Ca1 57.81(3) 5_566 1_565 ?
Ca1 Sn6 Ca1 86.29(5) . 1_565 ?
Ca1 Sn6 Ca1 180.0 5_556 1_565 ?
Sn1 Sn6 Ca1 116.11(3) . 5_566 ?
Sn1 Sn6 Ca1 122.19(3) 5_556 5_566 ?
Sn1 Sn6 Ca1 57.81(3) 1_565 5_566 ?
Sn1 Sn6 Ca1 63.89(3) 5_566 5_566 ?
Ca1 Sn6 Ca1 180.0 . 5_566 ?
Ca1 Sn6 Ca1 86.28(5) 5_556 5_566 ?
Ca1 Sn6 Ca1 93.72(5) 1_565 5_566 ?
Sn1 Sn6 Ca3 123.89(2) . 3_455 ?
Sn1 Sn6 Ca3 56.11(2) 5_556 3_455 ?
Sn1 Sn6 Ca3 123.89(2) 1_565 3_455 ?
Sn1 Sn6 Ca3 56.11(2) 5_566 3_455 ?
Ca1 Sn6 Ca3 112.96(4) . 3_455 ?
Ca1 Sn6 Ca3 67.04(4) 5_556 3_455 ?
Ca1 Sn6 Ca3 112.96(4) 1_565 3_455 ?
Ca1 Sn6 Ca3 67.04(4) 5_566 3_455 ?
Sn1 Sn6 Ca3 56.11(2) . 7_556 ?
Sn1 Sn6 Ca3 123.89(2) 5_556 7_556 ?
Sn1 Sn6 Ca3 56.11(2) 1_565 7_556 ?
Sn1 Sn6 Ca3 123.89(2) 5_566 7_556 ?
Ca1 Sn6 Ca3 67.04(4) . 7_556 ?
Ca1 Sn6 Ca3 112.96(4) 5_556 7_556 ?
Ca1 Sn6 Ca3 67.04(4) 1_565 7_556 ?
Ca1 Sn6 Ca3 112.96(4) 5_566 7_556 ?
Ca3 Sn6 Ca3 180.00(8) 3_455 7_556 ?

_refine_diff_density_max         1.639
_refine_diff_density_min         -1.710
_refine_diff_density_rms         0.328

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1938689'
loop_
_audit_author_name
_audit_author_address
'Svilen Bobev'
;University of Delaware
United States of America
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ca2 Li Sn3'
_chemical_formula_weight         443.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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           25
_space_group_name_H-M_alt        'P m m 2'
_space_group_name_Hall           'P 2 -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'
'x, -y, z'
'-x, y, z'

_cell_length_a                   4.6391(9)
_cell_length_b                   13.3172(6)
_cell_length_c                   7.6517(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     472.72(14)
_cell_formula_units_Z            3
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1264
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.66

_exptl_crystal_description       irregular
_exptl_crystal_colour            grey
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.670
_exptl_crystal_F_000             579
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    13.271
_shelx_estimated_absorpt_T_min   0.619
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6072
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.529
_diffrn_reflns_theta_max         26.991
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             1201
_reflns_number_gt                1112
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.983

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0181P)²+6.9258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 478 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1201
_refine_ls_number_parameters     55
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0646
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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
Ca1 Ca 0.5000 0.2116(3) 0.0249(5) 0.0093(9) Uani 1 2 d S T P . .
Ca2 Ca 0.5000 0.2963(4) 0.5377(6) 0.0169(10) Uani 1 2 d S T P . .
Ca3 Ca 0.5000 0.5000 0.1500(9) 0.0115(13) Uani 1 4 d S T P . .
Ca4 Ca 0.5000 0.0000 0.6609(9) 0.0151(14) Uani 1 4 d S T P . .
Li1 Li 0.0000 0.126(3) 0.365(14) 0.016 Uiso 1 2 d S U P . .
Li2 Li 0.5000 0.5000 0.727(13) 0.016(13) Uiso 1 4 d S . P . .
Sn1 Sn 0.0000 0.16260(10) 0.7314(2) 0.0094(4) Uani 1 2 d S T P . .
Sn2 Sn 0.0000 0.32585(9) 0.2434(2) 0.0087(3) Uani 1 2 d S T P . .
Sn3 Sn 0.0000 0.37660(10) 0.8653(3) 0.0103(3) Uani 1 2 d S T P . .
Sn4 Sn 0.5000 0.0000 0.2433(4) 0.0126(4) Uani 1 4 d S T P . .
Sn5 Sn 0.0000 0.5000 0.4819(3) 0.0104(5) Uani 1 4 d S T P . .
Sn6 Sn 0.0000 0.0000 0.0001(3) 0.0186(6) 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
Ca1 Sn2 3.239(3) . ?
Ca1 Sn2 3.239(3) 1_655 ?
Ca1 Sn4 3.276(5) . ?
Ca1 Sn1 3.294(3) 1_554 ?
Ca1 Sn1 3.294(3) 1_654 ?
Ca1 Sn3 3.421(3) 1_654 ?
Ca1 Sn3 3.421(3) 1_554 ?
Ca1 Sn6 3.655(3) . ?
Ca1 Sn6 3.655(3) 1_655 ?
Ca1 Li1 3.67(8) 1_655 ?
Ca1 Li1 3.67(8) . ?
Ca1 Ca2 3.894(6) 1_554 ?
Ca2 Li2 3.08(5) . ?
Ca2 Sn2 3.257(3) 1_655 ?
Ca2 Sn2 3.257(3) . ?
Ca2 Sn1 3.278(3) . ?
Ca2 Sn1 3.278(3) 1_655 ?
Ca2 Li1 3.51(5) . ?
Ca2 Li1 3.51(5) 1_655 ?
Ca2 Sn3 3.578(4) 1_655 ?
Ca2 Sn3 3.578(4) . ?
Ca2 Sn5 3.595(4) 1_655 ?
Ca2 Sn5 3.595(4) . ?
Ca2 Ca1 3.894(6) 1_556 ?
Ca3 Li2 3.23(10) 1_554 ?
Ca3 Sn2 3.3570(17) 2_665 ?
Ca3 Sn2 3.3570(17) 2_565 ?
Ca3 Sn2 3.3570(17) 1_655 ?
Ca3 Sn2 3.3570(17) . ?
Ca3 Sn5 3.439(5) . ?
Ca3 Sn5 3.439(5) 1_655 ?
Ca3 Sn3 3.582(5) 1_554 ?
Ca3 Sn3 3.582(5) 2_564 ?
Ca3 Sn3 3.582(5) 2_664 ?
Ca3 Sn3 3.582(5) 1_654 ?
Ca3 Ca1 3.958(5) 2_665 ?
Ca4 Sn4 3.195(9) . ?
Ca4 Sn1 3.2187(15) 1_655 ?
Ca4 Sn1 3.2187(15) 2 ?
Ca4 Sn1 3.2187(15) 2_655 ?
Ca4 Sn1 3.2187(15) . ?
Ca4 Sn6 3.481(5) 1_656 ?
Ca4 Sn6 3.481(5) 1_556 ?
Ca4 Li1 3.65(7) . ?
Ca4 Li1 3.65(7) 2 ?
Ca4 Li1 3.65(7) 2_655 ?
Ca4 Li1 3.65(7) 1_655 ?
Ca4 Ca1 3.962(7) 1_556 ?
Li1 Sn2 2.82(5) . ?
Li1 Sn1 2.85(10) . ?
Li1 Sn4 3.01(4) 1_455 ?
Li1 Sn4 3.01(4) . ?
Li1 Sn6 3.25(9) . ?
Li1 Li1 3.35(7) 2 ?
Li1 Ca2 3.51(5) 1_455 ?
Li1 Ca4 3.65(7) 1_455 ?
Li1 Ca1 3.67(8) 1_455 ?
Li2 Sn5 2.99(6) 1_655 ?
Li2 Sn5 2.99(6) . ?
Li2 Sn3 3.03(3) 2_665 ?
Li2 Sn3 3.03(3) . ?
Li2 Sn3 3.03(3) 1_655 ?
Li2 Sn3 3.03(3) 2_565 ?
Li2 Ca2 3.08(5) 2_665 ?
Li2 Ca3 3.23(10) 1_556 ?
Sn1 Sn6 2.986(2) 1_556 ?
Sn1 Sn3 3.028(2) . ?
Sn1 Ca4 3.2187(16) 1_455 ?
Sn1 Ca2 3.278(3) 1_455 ?
Sn1 Ca1 3.294(3) 1_556 ?
Sn1 Ca1 3.294(3) 1_456 ?
Sn2 Sn5 2.9511(19) . ?
Sn2 Sn3 2.971(3) 1_554 ?
Sn2 Ca1 3.239(3) 1_455 ?
Sn2 Ca2 3.257(3) 1_455 ?
Sn2 Ca3 3.3570(17) 1_455 ?
Sn3 Sn2 2.971(3) 1_556 ?
Sn3 Li2 3.03(3) 1_455 ?
Sn3 Sn3 3.287(3) 2_565 ?
Sn3 Ca1 3.421(3) 1_456 ?
Sn3 Ca1 3.421(3) 1_556 ?
Sn3 Ca2 3.578(4) 1_455 ?
Sn3 Ca3 3.582(5) 1_556 ?
Sn3 Ca3 3.582(5) 1_456 ?
Sn4 Sn6 2.974(3) . ?
Sn4 Sn6 2.974(3) 1_655 ?
Sn4 Li1 3.01(4) 1_655 ?
Sn4 Li1 3.01(4) 2 ?
Sn4 Li1 3.01(4) 2_655 ?
Sn4 Ca1 3.276(5) 2_655 ?
Sn5 Sn2 2.9511(19) 2_565 ?
Sn5 Li2 2.99(6) 1_455 ?
Sn5 Ca3 3.439(5) 1_455 ?
Sn5 Ca2 3.595(4) 2_665 ?
Sn5 Ca2 3.595(4) 1_455 ?
Sn5 Ca2 3.595(4) 2_565 ?
Sn6 Sn4 2.974(3) 1_455 ?
Sn6 Sn1 2.986(2) 2_554 ?
Sn6 Sn1 2.986(2) 1_554 ?
Sn6 Li1 3.25(9) 2 ?
Sn6 Ca4 3.481(5) 1_454 ?
Sn6 Ca4 3.481(5) 1_554 ?
Sn6 Ca1 3.655(3) 2 ?
Sn6 Ca1 3.655(3) 1_455 ?
Sn6 Ca1 3.655(3) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sn2 Ca1 Sn2 91.48(11) . 1_655 ?
Sn2 Ca1 Sn4 98.09(10) . . ?
Sn2 Ca1 Sn4 98.09(10) 1_655 . ?
Sn2 Ca1 Sn1 86.60(4) . 1_554 ?
Sn2 Ca1 Sn1 161.68(15) 1_655 1_554 ?
Sn4 Ca1 Sn1 100.22(11) . 1_554 ?
Sn2 Ca1 Sn1 161.68(15) . 1_654 ?
Sn2 Ca1 Sn1 86.60(4) 1_655 1_654 ?
Sn4 Ca1 Sn1 100.22(11) . 1_654 ?
Sn1 Ca1 Sn1 89.53(11) 1_554 1_654 ?
Sn2 Ca1 Sn3 111.61(13) . 1_654 ?
Sn2 Ca1 Sn3 52.91(7) 1_655 1_654 ?
Sn4 Ca1 Sn3 137.28(5) . 1_654 ?
Sn1 Ca1 Sn3 111.18(13) 1_554 1_654 ?
Sn1 Ca1 Sn3 53.58(5) 1_654 1_654 ?
Sn2 Ca1 Sn3 52.91(7) . 1_554 ?
Sn2 Ca1 Sn3 111.61(13) 1_655 1_554 ?
Sn4 Ca1 Sn3 137.28(5) . 1_554 ?
Sn1 Ca1 Sn3 53.58(5) 1_554 1_554 ?
Sn1 Ca1 Sn3 111.18(13) 1_654 1_554 ?
Sn3 Ca1 Sn3 85.39(11) 1_654 1_554 ?
Sn2 Ca1 Sn6 86.24(5) . . ?
Sn2 Ca1 Sn6 147.52(14) 1_655 . ?
Sn4 Ca1 Sn6 50.46(7) . . ?
Sn1 Ca1 Sn6 50.57(5) 1_554 . ?
Sn1 Ca1 Sn6 104.99(11) 1_654 . ?
Sn3 Ca1 Sn6 155.11(14) 1_654 . ?
Sn3 Ca1 Sn6 92.66(4) 1_554 . ?
Sn2 Ca1 Sn6 147.52(14) . 1_655 ?
Sn2 Ca1 Sn6 86.25(5) 1_655 1_655 ?
Sn4 Ca1 Sn6 50.46(7) . 1_655 ?
Sn1 Ca1 Sn6 104.99(11) 1_554 1_655 ?
Sn1 Ca1 Sn6 50.57(6) 1_654 1_655 ?
Sn3 Ca1 Sn6 92.66(4) 1_654 1_655 ?
Sn3 Ca1 Sn6 155.11(14) 1_554 1_655 ?
Sn6 Ca1 Sn6 78.79(9) . 1_655 ?
Sn2 Ca1 Li1 103.5(12) . 1_655 ?
Sn2 Ca1 Li1 47.7(5) 1_655 1_655 ?
Sn4 Ca1 Li1 51.0(5) . 1_655 ?
Sn1 Ca1 Li1 150.1(6) 1_554 1_655 ?
Sn1 Ca1 Li1 88.6(11) 1_654 1_655 ?
Sn3 Ca1 Li1 91.4(7) 1_654 1_655 ?
Sn3 Ca1 Li1 151.9(10) 1_554 1_655 ?
Sn6 Ca1 Li1 101.4(5) . 1_655 ?
Sn6 Ca1 Li1 52.8(11) 1_655 1_655 ?
Sn2 Ca1 Li1 47.7(5) . . ?
Sn2 Ca1 Li1 103.5(12) 1_655 . ?
Sn4 Ca1 Li1 51.0(5) . . ?
Sn1 Ca1 Li1 88.6(11) 1_554 . ?
Sn1 Ca1 Li1 150.1(6) 1_654 . ?
Sn3 Ca1 Li1 151.9(10) 1_654 . ?
Sn3 Ca1 Li1 91.4(7) 1_554 . ?
Sn6 Ca1 Li1 52.8(11) . . ?
Sn6 Ca1 Li1 101.4(5) 1_655 . ?
Li1 Ca1 Li1 78.5(19) 1_655 . ?
Sn2 Ca1 Ca2 110.98(11) . 1_554 ?
Sn2 Ca1 Ca2 110.98(11) 1_655 1_554 ?
Sn4 Ca1 Ca2 137.50(15) . 1_554 ?
Sn1 Ca1 Ca2 53.47(7) 1_554 1_554 ?
Sn1 Ca1 Ca2 53.47(7) 1_654 1_554 ?
Sn3 Ca1 Ca2 58.14(9) 1_654 1_554 ?
Sn3 Ca1 Ca2 58.14(9) 1_554 1_554 ?
Sn6 Ca1 Ca2 99.99(11) . 1_554 ?
Sn6 Ca1 Ca2 99.99(11) 1_655 1_554 ?
Li1 Ca1 Ca2 140.2(11) 1_655 1_554 ?
Li1 Ca1 Ca2 140.3(11) . 1_554 ?
Li2 Ca2 Sn2 102.7(11) . 1_655 ?
Li2 Ca2 Sn2 102.7(11) . . ?
Sn2 Ca2 Sn2 90.82(12) 1_655 . ?
Li2 Ca2 Sn1 105.4(11) . . ?
Sn2 Ca2 Sn1 151.90(18) 1_655 . ?
Sn2 Ca2 Sn1 82.78(5) . . ?
Li2 Ca2 Sn1 105.4(11) . 1_655 ?
Sn2 Ca2 Sn1 82.78(5) 1_655 1_655 ?
Sn2 Ca2 Sn1 151.90(18) . 1_655 ?
Sn1 Ca2 Sn1 90.08(12) . 1_655 ?
Li2 Ca2 Li1 138.5(6) . . ?
Sn2 Ca2 Li1 106.7(14) 1_655 . ?
Sn2 Ca2 Li1 49.1(11) . . ?
Sn1 Ca2 Li1 49.5(16) . . ?
Sn1 Ca2 Li1 106.7(8) 1_655 . ?
Li2 Ca2 Li1 138.5(6) . 1_655 ?
Sn2 Ca2 Li1 49.1(11) 1_655 1_655 ?
Sn2 Ca2 Li1 106.7(14) . 1_655 ?
Sn1 Ca2 Li1 106.7(8) . 1_655 ?
Sn1 Ca2 Li1 49.5(16) 1_655 1_655 ?
Li1 Ca2 Li1 82.8(13) . 1_655 ?
Li2 Ca2 Sn3 53.6(9) . 1_655 ?
Sn2 Ca2 Sn3 89.23(6) 1_655 1_655 ?
Sn2 Ca2 Sn3 155.48(17) . 1_655 ?
Sn1 Ca2 Sn3 107.72(14) . 1_655 ?
Sn1 Ca2 Sn3 52.20(6) 1_655 1_655 ?
Li1 Ca2 Sn3 152.5(14) . 1_655 ?
Li1 Ca2 Sn3 91.7(12) 1_655 1_655 ?
Li2 Ca2 Sn3 53.6(10) . . ?
Sn2 Ca2 Sn3 155.48(17) 1_655 . ?
Sn2 Ca2 Sn3 89.23(6) . . ?
Sn1 Ca2 Sn3 52.20(6) . . ?
Sn1 Ca2 Sn3 107.72(14) 1_655 . ?
Li1 Ca2 Sn3 91.7(12) . . ?
Li1 Ca2 Sn3 152.5(14) 1_655 . ?
Sn3 Ca2 Sn3 80.81(12) 1_655 . ?
Li2 Ca2 Sn5 52.5(9) . 1_655 ?
Sn2 Ca2 Sn5 50.73(6) 1_655 1_655 ?
Sn2 Ca2 Sn5 106.63(14) . 1_655 ?
Sn1 Ca2 Sn5 156.95(16) . 1_655 ?
Sn1 Ca2 Sn5 90.40(4) 1_655 1_655 ?
Li1 Ca2 Sn5 150.5(16) . 1_655 ?
Li1 Ca2 Sn5 91.0(5) 1_655 1_655 ?
Sn3 Ca2 Sn5 55.91(7) 1_655 1_655 ?
Sn3 Ca2 Sn5 106.02(13) . 1_655 ?
Li2 Ca2 Sn5 52.5(9) . . ?
Sn2 Ca2 Sn5 106.62(14) 1_655 . ?
Sn2 Ca2 Sn5 50.73(6) . . ?
Sn1 Ca2 Sn5 90.40(4) . . ?
Sn1 Ca2 Sn5 156.96(16) 1_655 . ?
Li1 Ca2 Sn5 91.0(5) . . ?
Li1 Ca2 Sn5 150.5(16) 1_655 . ?
Sn3 Ca2 Sn5 106.02(13) 1_655 . ?
Sn3 Ca2 Sn5 55.91(7) . . ?
Sn5 Ca2 Sn5 80.37(11) 1_655 . ?
Li2 Ca2 Ca1 78.7(16) . 1_556 ?
Sn2 Ca2 Ca1 134.18(6) 1_655 1_556 ?
Sn2 Ca2 Ca1 134.18(6) . 1_556 ?
Sn1 Ca2 Ca1 53.85(8) . 1_556 ?
Sn1 Ca2 Ca1 53.85(8) 1_655 1_556 ?
Li1 Ca2 Ca1 100.0(16) . 1_556 ?
Li1 Ca2 Ca1 100.0(16) 1_655 1_556 ?
Sn3 Ca2 Ca1 54.28(8) 1_655 1_556 ?
Sn3 Ca2 Ca1 54.28(8) . 1_556 ?
Sn5 Ca2 Ca1 109.41(12) 1_655 1_556 ?
Sn5 Ca2 Ca1 109.41(12) . 1_556 ?
Li2 Ca3 Sn2 102.29(11) 1_554 2_665 ?
Li2 Ca3 Sn2 102.29(11) 1_554 2_565 ?
Sn2 Ca3 Sn2 87.41(6) 2_665 2_565 ?
Li2 Ca3 Sn2 102.29(11) 1_554 1_655 ?
Sn2 Ca3 Sn2 87.39(6) 2_665 1_655 ?
Sn2 Ca3 Sn2 155.4(2) 2_565 1_655 ?
Li2 Ca3 Sn2 102.29(11) 1_554 . ?
Sn2 Ca3 Sn2 155.4(2) 2_665 . ?
Sn2 Ca3 Sn2 87.40(6) 2_565 . ?
Sn2 Ca3 Sn2 87.41(6) 1_655 . ?
Li2 Ca3 Sn5 137.59(8) 1_554 . ?
Sn2 Ca3 Sn5 107.99(15) 2_665 . ?
Sn2 Ca3 Sn5 51.45(6) 2_565 . ?
Sn2 Ca3 Sn5 107.99(15) 1_655 . ?
Sn2 Ca3 Sn5 51.45(6) . . ?
Li2 Ca3 Sn5 137.59(8) 1_554 1_655 ?
Sn2 Ca3 Sn5 51.45(6) 2_665 1_655 ?
Sn2 Ca3 Sn5 107.99(15) 2_565 1_655 ?
Sn2 Ca3 Sn5 51.45(6) 1_655 1_655 ?
Sn2 Ca3 Sn5 107.99(15) . 1_655 ?
Sn5 Ca3 Sn5 84.82(16) . 1_655 ?
Li2 Ca3 Sn3 52.53(9) 1_554 1_554 ?
Sn2 Ca3 Sn3 153.37(19) 2_665 1_554 ?
Sn2 Ca3 Sn3 89.94(5) 2_565 1_554 ?
Sn2 Ca3 Sn3 105.07(7) 1_655 1_554 ?
Sn2 Ca3 Sn3 50.58(5) . 1_554 ?
Sn5 Ca3 Sn3 90.71(4) . 1_554 ?
Sn5 Ca3 Sn3 152.37(6) 1_655 1_554 ?
Li2 Ca3 Sn3 52.53(9) 1_554 2_564 ?
Sn2 Ca3 Sn3 105.07(7) 2_665 2_564 ?
Sn2 Ca3 Sn3 50.58(5) 2_565 2_564 ?
Sn2 Ca3 Sn3 153.37(19) 1_655 2_564 ?
Sn2 Ca3 Sn3 89.94(5) . 2_564 ?
Sn5 Ca3 Sn3 90.71(4) . 2_564 ?
Sn5 Ca3 Sn3 152.37(6) 1_655 2_564 ?
Sn3 Ca3 Sn3 54.62(8) 1_554 2_564 ?
Li2 Ca3 Sn3 52.53(10) 1_554 2_664 ?
Sn2 Ca3 Sn3 50.58(5) 2_665 2_664 ?
Sn2 Ca3 Sn3 105.07(7) 2_565 2_664 ?
Sn2 Ca3 Sn3 89.94(5) 1_655 2_664 ?
Sn2 Ca3 Sn3 153.37(19) . 2_664 ?
Sn5 Ca3 Sn3 152.37(6) . 2_664 ?
Sn5 Ca3 Sn3 90.71(4) 1_655 2_664 ?
Sn3 Ca3 Sn3 105.06(19) 1_554 2_664 ?
Sn3 Ca3 Sn3 80.72(13) 2_564 2_664 ?
Li2 Ca3 Sn3 52.53(10) 1_554 1_654 ?
Sn2 Ca3 Sn3 89.94(5) 2_665 1_654 ?
Sn2 Ca3 Sn3 153.37(19) 2_565 1_654 ?
Sn2 Ca3 Sn3 50.58(5) 1_655 1_654 ?
Sn2 Ca3 Sn3 105.07(7) . 1_654 ?
Sn5 Ca3 Sn3 152.37(6) . 1_654 ?
Sn5 Ca3 Sn3 90.71(4) 1_655 1_654 ?
Sn3 Ca3 Sn3 80.72(13) 1_554 1_654 ?
Sn3 Ca3 Sn3 105.06(19) 2_564 1_654 ?
Sn3 Ca3 Sn3 54.62(8) 2_664 1_654 ?
Li2 Ca3 Ca1 76.00(11) 1_554 2_665 ?
Sn2 Ca3 Ca1 51.77(4) 2_665 2_665 ?
Sn2 Ca3 Ca1 51.77(4) 2_565 2_665 ?
Sn2 Ca3 Ca1 136.205(19) 1_655 2_665 ?
Sn2 Ca3 Ca1 136.205(19) . 2_665 ?
Sn5 Ca3 Ca1 100.29(7) . 2_665 ?
Sn5 Ca3 Ca1 100.29(7) 1_655 2_665 ?
Sn3 Ca3 Ca1 107.34(13) 1_554 2_665 ?
Sn3 Ca3 Ca1 53.68(6) 2_564 2_665 ?
Sn3 Ca3 Ca1 53.68(6) 2_664 2_665 ?
Sn3 Ca3 Ca1 107.34(13) 1_654 2_665 ?
Sn4 Ca4 Sn1 99.65(12) . 1_655 ?
Sn4 Ca4 Sn1 99.65(12) . 2 ?
Sn1 Ca4 Sn1 160.7(2) 1_655 2 ?
Sn4 Ca4 Sn1 99.65(12) . 2_655 ?
Sn1 Ca4 Sn1 84.56(5) 1_655 2_655 ?
Sn1 Ca4 Sn1 92.22(6) 2 2_655 ?
Sn4 Ca4 Sn1 99.65(12) . . ?
Sn1 Ca4 Sn1 92.22(6) 1_655 . ?
Sn1 Ca4 Sn1 84.56(5) 2 . ?
Sn1 Ca4 Sn1 160.7(2) 2_655 . ?
Sn4 Ca4 Sn6 138.21(8) . 1_656 ?
Sn1 Ca4 Sn6 52.76(7) 1_655 1_656 ?
Sn1 Ca4 Sn6 110.81(16) 2 1_656 ?
Sn1 Ca4 Sn6 52.76(6) 2_655 1_656 ?
Sn1 Ca4 Sn6 110.81(16) . 1_656 ?
Sn4 Ca4 Sn6 138.21(8) . 1_556 ?
Sn1 Ca4 Sn6 110.81(16) 1_655 1_556 ?
Sn1 Ca4 Sn6 52.76(6) 2 1_556 ?
Sn1 Ca4 Sn6 110.81(16) 2_655 1_556 ?
Sn1 Ca4 Sn6 52.76(7) . 1_556 ?
Sn6 Ca4 Sn6 83.58(16) 1_656 1_556 ?
Sn4 Ca4 Li1 51.6(13) . . ?
Sn1 Ca4 Li1 104.7(5) 1_655 . ?
Sn1 Ca4 Li1 87.4(5) 2 . ?
Sn1 Ca4 Li1 150.5(13) 2_655 . ?
Sn1 Ca4 Li1 48.5(13) . . ?
Sn6 Ca4 Li1 152.4(8) 1_656 . ?
Sn6 Ca4 Li1 92.3(12) 1_556 . ?
Sn4 Ca4 Li1 51.6(13) . 2 ?
Sn1 Ca4 Li1 150.5(13) 1_655 2 ?
Sn1 Ca4 Li1 48.5(13) 2 2 ?
Sn1 Ca4 Li1 104.7(5) 2_655 2 ?
Sn1 Ca4 Li1 87.4(5) . 2 ?
Sn6 Ca4 Li1 152.4(8) 1_656 2 ?
Sn6 Ca4 Li1 92.3(12) 1_556 2 ?
Li1 Ca4 Li1 54.6(14) . 2 ?
Sn4 Ca4 Li1 51.6(13) . 2_655 ?
Sn1 Ca4 Li1 87.4(5) 1_655 2_655 ?
Sn1 Ca4 Li1 104.7(5) 2 2_655 ?
Sn1 Ca4 Li1 48.5(13) 2_655 2_655 ?
Sn1 Ca4 Li1 150.5(13) . 2_655 ?
Sn6 Ca4 Li1 92.3(12) 1_656 2_655 ?
Sn6 Ca4 Li1 152.4(8) 1_556 2_655 ?
Li1 Ca4 Li1 103(3) . 2_655 ?
Li1 Ca4 Li1 78.9(17) 2 2_655 ?
Sn4 Ca4 Li1 51.6(13) . 1_655 ?
Sn1 Ca4 Li1 48.5(13) 1_655 1_655 ?
Sn1 Ca4 Li1 150.5(13) 2 1_655 ?
Sn1 Ca4 Li1 87.4(5) 2_655 1_655 ?
Sn1 Ca4 Li1 104.7(5) . 1_655 ?
Sn6 Ca4 Li1 92.3(12) 1_656 1_655 ?
Sn6 Ca4 Li1 152.4(8) 1_556 1_655 ?
Li1 Ca4 Li1 78.9(17) . 1_655 ?
Li1 Ca4 Li1 103(3) 2 1_655 ?
Li1 Ca4 Li1 54.6(14) 2_655 1_655 ?
Sn4 Ca4 Ca1 134.66(10) . 1_556 ?
Sn1 Ca4 Ca1 53.40(7) 1_655 1_556 ?
Sn1 Ca4 Ca1 111.14(16) 2 1_556 ?
Sn1 Ca4 Ca1 111.14(16) 2_655 1_556 ?
Sn1 Ca4 Ca1 53.40(7) . 1_556 ?
Sn6 Ca4 Ca1 58.39(10) 1_656 1_556 ?
Sn6 Ca4 Ca1 58.39(10) 1_556 1_556 ?
Li1 Ca4 Ca1 96.3(11) . 1_556 ?
Li1 Ca4 Ca1 139.7(7) 2 1_556 ?
Li1 Ca4 Ca1 139.7(7) 2_655 1_556 ?
Li1 Ca4 Ca1 96.3(11) 1_655 1_556 ?
Sn2 Li1 Sn1 99.3(19) . . ?
Sn2 Li1 Sn4 115(2) . 1_455 ?
Sn1 Li1 Sn4 114(2) . 1_455 ?
Sn2 Li1 Sn4 115(2) . . ?
Sn1 Li1 Sn4 114(2) . . ?
Sn4 Li1 Sn4 100.9(18) 1_455 . ?
Sn2 Li1 Sn6 102(3) . . ?
Sn1 Li1 Sn6 158.9(18) . . ?
Sn4 Li1 Sn6 56.6(14) 1_455 . ?
Sn4 Li1 Sn6 56.6(14) . . ?
Sn2 Li1 Li1 161(2) . 2 ?
Sn1 Li1 Li1 99.9(8) . 2 ?
Sn4 Li1 Li1 56.2(7) 1_455 2 ?
Sn4 Li1 Li1 56.2(7) . 2 ?
Sn6 Li1 Li1 59.0(11) . 2 ?
Sn2 Li1 Ca2 60.8(7) . 1_455 ?
Sn1 Li1 Ca2 61.1(14) . 1_455 ?
Sn4 Li1 Ca2 88.1(3) 1_455 1_455 ?
Sn4 Li1 Ca2 170.9(18) . 1_455 ?
Sn6 Li1 Ca2 131.1(18) . 1_455 ?
Li1 Li1 Ca2 130.4(7) 2 1_455 ?
Sn2 Li1 Ca2 60.8(7) . . ?
Sn1 Li1 Ca2 61.1(14) . . ?
Sn4 Li1 Ca2 170.9(18) 1_455 . ?
Sn4 Li1 Ca2 88.1(3) . . ?
Sn6 Li1 Ca2 131.1(18) . . ?
Li1 Li1 Ca2 130.4(7) 2 . ?
Ca2 Li1 Ca2 82.8(13) 1_455 . ?
Sn2 Li1 Ca4 129.6(14) . . ?
Sn1 Li1 Ca4 57.8(15) . . ?
Sn4 Li1 Ca4 115.2(14) 1_455 . ?
Sn4 Li1 Ca4 56.4(8) . . ?
Sn6 Li1 Ca4 107.2(9) . . ?
Li1 Li1 Ca4 62.7(7) 2 . ?
Ca2 Li1 Ca4 119(3) 1_455 . ?
Ca2 Li1 Ca4 69.0(12) . . ?
Sn2 Li1 Ca4 129.6(14) . 1_455 ?
Sn1 Li1 Ca4 57.8(15) . 1_455 ?
Sn4 Li1 Ca4 56.4(8) 1_455 1_455 ?
Sn4 Li1 Ca4 115.2(14) . 1_455 ?
Sn6 Li1 Ca4 107.2(9) . 1_455 ?
Li1 Li1 Ca4 62.7(7) 2 1_455 ?
Ca2 Li1 Ca4 69.0(12) 1_455 1_455 ?
Ca2 Li1 Ca4 119(3) . 1_455 ?
Ca4 Li1 Ca4 78.9(17) . 1_455 ?
Sn2 Li1 Ca1 58.2(13) . 1_455 ?
Sn1 Li1 Ca1 130.1(11) . 1_455 ?
Sn4 Li1 Ca1 57.8(12) 1_455 1_455 ?
Sn4 Li1 Ca1 116(3) . 1_455 ?
Sn6 Li1 Ca1 63.4(17) . 1_455 ?
Li1 Li1 Ca1 108.2(6) 2 1_455 ?
Ca2 Li1 Ca1 69.4(6) 1_455 1_455 ?
Ca2 Li1 Ca1 119.0(13) . 1_455 ?
Ca4 Li1 Ca1 170.2(19) . 1_455 ?
Ca4 Li1 Ca1 100.4(2) 1_455 1_455 ?
Sn2 Li1 Ca1 58.2(13) . . ?
Sn1 Li1 Ca1 130.1(11) . . ?
Sn4 Li1 Ca1 116(3) 1_455 . ?
Sn4 Li1 Ca1 57.8(12) . . ?
Sn6 Li1 Ca1 63.4(17) . . ?
Li1 Li1 Ca1 108.2(6) 2 . ?
Ca2 Li1 Ca1 119.0(13) 1_455 . ?
Ca2 Li1 Ca1 69.4(6) . . ?
Ca4 Li1 Ca1 100.4(2) . . ?
Ca4 Li1 Ca1 170.2(19) 1_455 . ?
Ca1 Li1 Ca1 78.5(19) 1_455 . ?
Sn5 Li2 Sn5 102(3) 1_655 . ?
Sn5 Li2 Sn3 67.9(4) 1_655 2_665 ?
Sn5 Li2 Sn3 144.4(17) . 2_665 ?
Sn5 Li2 Sn3 144.4(17) 1_655 . ?
Sn5 Li2 Sn3 67.9(4) . . ?
Sn3 Li2 Sn3 139(4) 2_665 . ?
Sn5 Li2 Sn3 67.9(4) 1_655 1_655 ?
Sn5 Li2 Sn3 144.4(17) . 1_655 ?
Sn3 Li2 Sn3 65.6(8) 2_665 1_655 ?
Sn3 Li2 Sn3 99.8(16) . 1_655 ?
Sn5 Li2 Sn3 144.4(17) 1_655 2_565 ?
Sn5 Li2 Sn3 67.9(4) . 2_565 ?
Sn3 Li2 Sn3 99.8(16) 2_665 2_565 ?
Sn3 Li2 Sn3 65.6(8) . 2_565 ?
Sn3 Li2 Sn3 139(4) 1_655 2_565 ?
Sn5 Li2 Ca2 72.7(15) 1_655 . ?
Sn5 Li2 Ca2 72.7(15) . . ?
Sn3 Li2 Ca2 129.9(5) 2_665 . ?
Sn3 Li2 Ca2 71.7(2) . . ?
Sn3 Li2 Ca2 71.7(2) 1_655 . ?
Sn3 Li2 Ca2 129.9(5) 2_565 . ?
Sn5 Li2 Ca2 72.7(15) 1_655 2_665 ?
Sn5 Li2 Ca2 72.7(15) . 2_665 ?
Sn3 Li2 Ca2 71.7(2) 2_665 2_665 ?
Sn3 Li2 Ca2 129.9(5) . 2_665 ?
Sn3 Li2 Ca2 129.9(5) 1_655 2_665 ?
Sn3 Li2 Ca2 71.7(2) 2_565 2_665 ?
Ca2 Li2 Ca2 124(3) . 2_665 ?
Sn5 Li2 Ca3 129.0(15) 1_655 1_556 ?
Sn5 Li2 Ca3 129.0(15) . 1_556 ?
Sn3 Li2 Ca3 69.6(18) 2_665 1_556 ?
Sn3 Li2 Ca3 69.6(18) . 1_556 ?
Sn3 Li2 Ca3 69.6(18) 1_655 1_556 ?
Sn3 Li2 Ca3 69.6(18) 2_565 1_556 ?
Ca2 Li2 Ca3 118.2(16) . 1_556 ?
Ca2 Li2 Ca3 118.2(16) 2_665 1_556 ?
Li1 Sn1 Sn6 123.6(8) . 1_556 ?
Li1 Sn1 Sn3 119.7(8) . . ?
Sn6 Sn1 Sn3 116.72(8) 1_556 . ?
Li1 Sn1 Ca4 73.7(5) . 1_455 ?
Sn6 Sn1 Ca4 68.13(11) 1_556 1_455 ?
Sn3 Sn1 Ca4 133.61(4) . 1_455 ?
Li1 Sn1 Ca4 73.7(5) . . ?
Sn6 Sn1 Ca4 68.13(10) 1_556 . ?
Sn3 Sn1 Ca4 133.61(4) . . ?
Ca4 Sn1 Ca4 92.22(6) 1_455 . ?
Li1 Sn1 Ca2 69.4(5) . 1_455 ?
Sn6 Sn1 Ca2 134.84(6) 1_556 1_455 ?
Sn3 Sn1 Ca2 69.01(10) . 1_455 ?
Ca4 Sn1 Ca2 77.27(9) 1_455 1_455 ?
Ca4 Sn1 Ca2 143.09(15) . 1_455 ?
Li1 Sn1 Ca2 69.4(5) . . ?
Sn6 Sn1 Ca2 134.84(6) 1_556 . ?
Sn3 Sn1 Ca2 69.01(10) . . ?
Ca4 Sn1 Ca2 143.09(15) 1_455 . ?
Ca4 Sn1 Ca2 77.27(9) . . ?
Ca2 Sn1 Ca2 90.08(12) 1_455 . ?
Li1 Sn1 Ca1 134.89(10) . 1_556 ?
Sn6 Sn1 Ca1 70.99(8) 1_556 1_556 ?
Sn3 Sn1 Ca1 65.35(8) . 1_556 ?
Ca4 Sn1 Ca1 139.03(13) 1_455 1_556 ?
Ca4 Sn1 Ca1 74.93(11) . 1_556 ?
Ca2 Sn1 Ca1 134.34(12) 1_455 1_556 ?
Ca2 Sn1 Ca1 72.68(9) . 1_556 ?
Li1 Sn1 Ca1 134.89(10) . 1_456 ?
Sn6 Sn1 Ca1 70.99(8) 1_556 1_456 ?
Sn3 Sn1 Ca1 65.35(8) . 1_456 ?
Ca4 Sn1 Ca1 74.93(11) 1_455 1_456 ?
Ca4 Sn1 Ca1 139.03(13) . 1_456 ?
Ca2 Sn1 Ca1 72.68(9) 1_455 1_456 ?
Ca2 Sn1 Ca1 134.33(12) . 1_456 ?
Ca1 Sn1 Ca1 89.53(11) 1_556 1_456 ?
Li1 Sn2 Sn5 123(2) . . ?
Li1 Sn2 Sn3 122(2) . 1_554 ?
Sn5 Sn2 Sn3 115.05(6) . 1_554 ?
Li1 Sn2 Ca1 74.1(14) . 1_455 ?
Sn5 Sn2 Ca1 133.50(6) . 1_455 ?
Sn3 Sn2 Ca1 66.68(8) 1_554 1_455 ?
Li1 Sn2 Ca1 74.1(14) . . ?
Sn5 Sn2 Ca1 133.50(6) . . ?
Sn3 Sn2 Ca1 66.68(8) 1_554 . ?
Ca1 Sn2 Ca1 91.48(11) 1_455 . ?
Li1 Sn2 Ca2 70.0(13) . . ?
Sn5 Sn2 Ca2 70.57(9) . . ?
Sn3 Sn2 Ca2 134.50(6) 1_554 . ?
Ca1 Sn2 Ca2 144.12(12) 1_455 . ?
Ca1 Sn2 Ca2 77.89(9) . . ?
Li1 Sn2 Ca2 70.0(13) . 1_455 ?
Sn5 Sn2 Ca2 70.57(9) . 1_455 ?
Sn3 Sn2 Ca2 134.50(6) 1_554 1_455 ?
Ca1 Sn2 Ca2 77.89(9) 1_455 1_455 ?
Ca1 Sn2 Ca2 144.12(12) . 1_455 ?
Ca2 Sn2 Ca2 90.82(12) . 1_455 ?
Li1 Sn2 Ca3 136.25(9) . 1_455 ?
Sn5 Sn2 Ca3 65.71(9) . 1_455 ?
Sn3 Sn2 Ca3 68.63(11) 1_554 1_455 ?
Ca1 Sn2 Ca3 73.73(9) 1_455 1_455 ?
Ca1 Sn2 Ca3 135.19(13) . 1_455 ?
Ca2 Sn2 Ca3 136.28(13) . 1_455 ?
Ca2 Sn2 Ca3 74.85(11) 1_455 1_455 ?
Li1 Sn2 Ca3 136.25(9) . . ?
Sn5 Sn2 Ca3 65.71(9) . . ?
Sn3 Sn2 Ca3 68.63(11) 1_554 . ?
Ca1 Sn2 Ca3 135.19(13) 1_455 . ?
Ca1 Sn2 Ca3 73.73(9) . . ?
Ca2 Sn2 Ca3 74.85(11) . . ?
Ca2 Sn2 Ca3 136.28(13) 1_455 . ?
Ca3 Sn2 Ca3 87.41(6) 1_455 . ?
Sn2 Sn3 Sn1 96.62(6) 1_556 . ?
Sn2 Sn3 Li2 117.5(18) 1_556 . ?
Sn1 Sn3 Li2 113.1(10) . . ?
Sn2 Sn3 Li2 117.5(17) 1_556 1_455 ?
Sn1 Sn3 Li2 113.1(10) . 1_455 ?
Li2 Sn3 Li2 99.8(16) . 1_455 ?
Sn2 Sn3 Sn3 103.15(4) 1_556 2_565 ?
Sn1 Sn3 Sn3 160.23(7) . 2_565 ?
Li2 Sn3 Sn3 57.2(4) . 2_565 ?
Li2 Sn3 Sn3 57.2(4) 1_455 2_565 ?
Sn2 Sn3 Ca1 60.41(8) 1_556 1_456 ?
Sn1 Sn3 Ca1 61.07(7) . 1_456 ?
Li2 Sn3 Ca1 172.37(19) . 1_456 ?
Li2 Sn3 Ca1 87.3(7) 1_455 1_456 ?
Sn3 Sn3 Ca1 129.97(6) 2_565 1_456 ?
Sn2 Sn3 Ca1 60.41(8) 1_556 1_556 ?
Sn1 Sn3 Ca1 61.07(7) . 1_556 ?
Li2 Sn3 Ca1 87.3(7) . 1_556 ?
Li2 Sn3 Ca1 172.37(19) 1_455 1_556 ?
Sn3 Sn3 Ca1 129.97(7) 2_565 1_556 ?
Ca1 Sn3 Ca1 85.39(11) 1_456 1_556 ?
Sn2 Sn3 Ca2 127.88(8) 1_556 1_455 ?
Sn1 Sn3 Ca2 58.79(9) . 1_455 ?
Li2 Sn3 Ca2 114.5(18) . 1_455 ?
Li2 Sn3 Ca2 54.7(12) 1_455 1_455 ?
Sn3 Sn3 Ca2 107.39(8) 2_565 1_455 ?
Ca1 Sn3 Ca2 67.57(9) 1_456 1_455 ?
Ca1 Sn3 Ca2 119.84(11) 1_556 1_455 ?
Sn2 Sn3 Ca2 127.88(8) 1_556 . ?
Sn1 Sn3 Ca2 58.79(9) . . ?
Li2 Sn3 Ca2 54.7(12) . . ?
Li2 Sn3 Ca2 114.5(18) 1_455 . ?
Sn3 Sn3 Ca2 107.39(8) 2_565 . ?
Ca1 Sn3 Ca2 119.85(11) 1_456 . ?
Ca1 Sn3 Ca2 67.57(9) 1_556 . ?
Ca2 Sn3 Ca2 80.81(12) 1_455 . ?
Sn2 Sn3 Ca3 60.79(10) 1_556 1_556 ?
Sn1 Sn3 Ca3 129.61(5) . 1_556 ?
Li2 Sn3 Ca3 57.8(17) . 1_556 ?
Li2 Sn3 Ca3 117.3(10) 1_455 1_556 ?
Sn3 Sn3 Ca3 62.69(4) 2_565 1_556 ?
Ca1 Sn3 Ca3 121.11(14) 1_456 1_556 ?
Ca1 Sn3 Ca3 68.80(8) 1_556 1_556 ?
Ca2 Sn3 Ca3 169.41(12) 1_455 1_556 ?
Ca2 Sn3 Ca3 98.24(9) . 1_556 ?
Sn2 Sn3 Ca3 60.79(10) 1_556 1_456 ?
Sn1 Sn3 Ca3 129.61(5) . 1_456 ?
Li2 Sn3 Ca3 117.3(9) . 1_456 ?
Li2 Sn3 Ca3 57.8(17) 1_455 1_456 ?
Sn3 Sn3 Ca3 62.69(4) 2_565 1_456 ?
Ca1 Sn3 Ca3 68.80(8) 1_456 1_456 ?
Ca1 Sn3 Ca3 121.11(14) 1_556 1_456 ?
Ca2 Sn3 Ca3 98.24(9) 1_455 1_456 ?
Ca2 Sn3 Ca3 169.41(12) . 1_456 ?
Ca3 Sn3 Ca3 80.72(13) 1_556 1_456 ?
Sn6 Sn4 Sn6 102.51(15) . 1_655 ?
Sn6 Sn4 Li1 142.6(14) . 1_655 ?
Sn6 Sn4 Li1 65.9(17) 1_655 1_655 ?
Sn6 Sn4 Li1 65.9(17) . 2 ?
Sn6 Sn4 Li1 142.6(14) 1_655 2 ?
Li1 Sn4 Li1 144(4) 1_655 2 ?
Sn6 Sn4 Li1 142.6(14) . 2_655 ?
Sn6 Sn4 Li1 65.9(17) 1_655 2_655 ?
Li1 Sn4 Li1 67.7(14) 1_655 2_655 ?
Li1 Sn4 Li1 100.9(18) 2 2_655 ?
Sn6 Sn4 Li1 65.9(17) . . ?
Sn6 Sn4 Li1 142.6(14) 1_655 . ?
Li1 Sn4 Li1 100.9(18) 1_655 . ?
Li1 Sn4 Li1 67.7(14) 2 . ?
Li1 Sn4 Li1 144(4) 2_655 . ?
Sn6 Sn4 Ca4 128.74(7) . . ?
Sn6 Sn4 Ca4 128.74(7) 1_655 . ?
Li1 Sn4 Ca4 72(2) 1_655 . ?
Li1 Sn4 Ca4 72(2) 2 . ?
Li1 Sn4 Ca4 72(2) 2_655 . ?
Li1 Sn4 Ca4 72(2) . . ?
Sn6 Sn4 Ca1 71.38(7) . . ?
Sn6 Sn4 Ca1 71.38(7) 1_655 . ?
Li1 Sn4 Ca1 71.2(14) 1_655 . ?
Li1 Sn4 Ca1 129.5(9) 2 . ?
Li1 Sn4 Ca1 129.5(9) 2_655 . ?
Li1 Sn4 Ca1 71.2(14) . . ?
Ca4 Sn4 Ca1 120.67(9) . . ?
Sn6 Sn4 Ca1 71.38(7) . 2_655 ?
Sn6 Sn4 Ca1 71.38(7) 1_655 2_655 ?
Li1 Sn4 Ca1 129.5(9) 1_655 2_655 ?
Li1 Sn4 Ca1 71.2(14) 2 2_655 ?
Li1 Sn4 Ca1 71.2(14) 2_655 2_655 ?
Li1 Sn4 Ca1 129.5(9) . 2_655 ?
Ca4 Sn4 Ca1 120.67(9) . 2_655 ?
Ca1 Sn4 Ca1 118.66(18) . 2_655 ?
Sn2 Sn5 Sn2 103.60(8) 2_565 . ?
Sn2 Sn5 Li2 112.9(8) 2_565 1_455 ?
Sn2 Sn5 Li2 112.9(8) . 1_455 ?
Sn2 Sn5 Li2 112.9(8) 2_565 . ?
Sn2 Sn5 Li2 112.9(8) . . ?
Li2 Sn5 Li2 102(3) 1_455 . ?
Sn2 Sn5 Ca3 62.83(5) 2_565 1_455 ?
Sn2 Sn5 Ca3 62.83(5) . 1_455 ?
Li2 Sn5 Ca3 86.6(15) 1_455 1_455 ?
Li2 Sn5 Ca3 171.4(15) . 1_455 ?
Sn2 Sn5 Ca3 62.83(5) 2_565 . ?
Sn2 Sn5 Ca3 62.83(5) . . ?
Li2 Sn5 Ca3 171.4(15) 1_455 . ?
Li2 Sn5 Ca3 86.6(15) . . ?
Ca3 Sn5 Ca3 84.82(16) 1_455 . ?
Sn2 Sn5 Ca2 131.80(8) 2_565 . ?
Sn2 Sn5 Ca2 58.70(7) . . ?
Li2 Sn5 Ca2 115.2(8) 1_455 . ?
Li2 Sn5 Ca2 54.8(6) . . ?
Ca3 Sn5 Ca2 121.53(9) 1_455 . ?
Ca3 Sn5 Ca2 69.67(8) . . ?
Sn2 Sn5 Ca2 58.70(7) 2_565 2_665 ?
Sn2 Sn5 Ca2 131.80(8) . 2_665 ?
Li2 Sn5 Ca2 115.2(8) 1_455 2_665 ?
Li2 Sn5 Ca2 54.8(6) . 2_665 ?
Ca3 Sn5 Ca2 121.53(9) 1_455 2_665 ?
Ca3 Sn5 Ca2 69.67(8) . 2_665 ?
Ca2 Sn5 Ca2 97.99(11) . 2_665 ?
Sn2 Sn5 Ca2 131.80(8) 2_565 1_455 ?
Sn2 Sn5 Ca2 58.70(7) . 1_455 ?
Li2 Sn5 Ca2 54.8(6) 1_455 1_455 ?
Li2 Sn5 Ca2 115.2(8) . 1_455 ?
Ca3 Sn5 Ca2 69.67(8) 1_455 1_455 ?
Ca3 Sn5 Ca2 121.53(9) . 1_455 ?
Ca2 Sn5 Ca2 80.37(11) . 1_455 ?
Ca2 Sn5 Ca2 166.34(16) 2_665 1_455 ?
Sn2 Sn5 Ca2 58.70(7) 2_565 2_565 ?
Sn2 Sn5 Ca2 131.80(8) . 2_565 ?
Li2 Sn5 Ca2 54.8(6) 1_455 2_565 ?
Li2 Sn5 Ca2 115.2(8) . 2_565 ?
Ca3 Sn5 Ca2 69.67(8) 1_455 2_565 ?
Ca3 Sn5 Ca2 121.53(9) . 2_565 ?
Ca2 Sn5 Ca2 166.34(16) . 2_565 ?
Ca2 Sn5 Ca2 80.37(11) 2_665 2_565 ?
Ca2 Sn5 Ca2 97.99(11) 1_455 2_565 ?
Sn4 Sn6 Sn4 102.51(15) 1_455 . ?
Sn4 Sn6 Sn1 115.53(4) 1_455 2_554 ?
Sn4 Sn6 Sn1 115.53(4) . 2_554 ?
Sn4 Sn6 Sn1 115.53(4) 1_455 1_554 ?
Sn4 Sn6 Sn1 115.53(4) . 1_554 ?
Sn1 Sn6 Sn1 92.97(8) 2_554 1_554 ?
Sn4 Sn6 Li1 57.5(4) 1_455 2 ?
Sn4 Sn6 Li1 57.5(4) . 2 ?
Sn1 Sn6 Li1 102.5(11) 2_554 2 ?
Sn1 Sn6 Li1 164.5(11) 1_554 2 ?
Sn4 Sn6 Li1 57.5(4) 1_455 . ?
Sn4 Sn6 Li1 57.5(4) . . ?
Sn1 Sn6 Li1 164.5(11) 2_554 . ?
Sn1 Sn6 Li1 102.5(11) 1_554 . ?
Li1 Sn6 Li1 62(2) 2 . ?
Sn4 Sn6 Ca4 86.95(11) 1_455 1_454 ?
Sn4 Sn6 Ca4 170.53(11) . 1_454 ?
Sn1 Sn6 Ca4 59.11(6) 2_554 1_454 ?
Sn1 Sn6 Ca4 59.11(6) 1_554 1_454 ?
Li1 Sn6 Ca4 129.7(5) 2 1_454 ?
Li1 Sn6 Ca4 129.7(5) . 1_454 ?
Sn4 Sn6 Ca4 170.53(11) 1_455 1_554 ?
Sn4 Sn6 Ca4 86.95(11) . 1_554 ?
Sn1 Sn6 Ca4 59.11(6) 2_554 1_554 ?
Sn1 Sn6 Ca4 59.11(6) 1_554 1_554 ?
Li1 Sn6 Ca4 129.7(5) 2 1_554 ?
Li1 Sn6 Ca4 129.7(6) . 1_554 ?
Ca4 Sn6 Ca4 83.58(16) 1_454 1_554 ?
Sn4 Sn6 Ca1 117.55(8) 1_455 . ?
Sn4 Sn6 Ca1 58.16(6) . . ?
Sn1 Sn6 Ca1 126.51(8) 2_554 . ?
Sn1 Sn6 Ca1 58.44(6) 1_554 . ?
Li1 Sn6 Ca1 110.6(8) 2 . ?
Li1 Sn6 Ca1 63.8(8) . . ?
Ca4 Sn6 Ca1 117.50(8) 1_454 . ?
Ca4 Sn6 Ca1 67.41(8) 1_554 . ?
Sn4 Sn6 Ca1 58.16(6) 1_455 2 ?
Sn4 Sn6 Ca1 117.55(8) . 2 ?
Sn1 Sn6 Ca1 58.44(6) 2_554 2 ?
Sn1 Sn6 Ca1 126.51(8) 1_554 2 ?
Li1 Sn6 Ca1 63.8(8) 2 2 ?
Li1 Sn6 Ca1 110.6(8) . 2 ?
Ca4 Sn6 Ca1 67.41(8) 1_454 2 ?
Ca4 Sn6 Ca1 117.50(8) 1_554 2 ?
Ca1 Sn6 Ca1 174.04(15) . 2 ?
Sn4 Sn6 Ca1 58.16(6) 1_455 1_455 ?
Sn4 Sn6 Ca1 117.55(8) . 1_455 ?
Sn1 Sn6 Ca1 126.51(8) 2_554 1_455 ?
Sn1 Sn6 Ca1 58.44(6) 1_554 1_455 ?
Li1 Sn6 Ca1 110.6(8) 2 1_455 ?
Li1 Sn6 Ca1 63.8(8) . 1_455 ?
Ca4 Sn6 Ca1 67.41(8) 1_454 1_455 ?
Ca4 Sn6 Ca1 117.50(8) 1_554 1_455 ?
Ca1 Sn6 Ca1 78.79(9) . 1_455 ?
Ca1 Sn6 Ca1 100.90(9) 2 1_455 ?
Sn4 Sn6 Ca1 117.55(8) 1_455 2_655 ?
Sn4 Sn6 Ca1 58.16(6) . 2_655 ?
Sn1 Sn6 Ca1 58.44(6) 2_554 2_655 ?
Sn1 Sn6 Ca1 126.51(8) 1_554 2_655 ?
Li1 Sn6 Ca1 63.8(8) 2 2_655 ?
Li1 Sn6 Ca1 110.6(8) . 2_655 ?
Ca4 Sn6 Ca1 117.50(8) 1_454 2_655 ?
Ca4 Sn6 Ca1 67.41(8) 1_554 2_655 ?
Ca1 Sn6 Ca1 100.90(9) . 2_655 ?
Ca1 Sn6 Ca1 78.79(9) 2 2_655 ?
Ca1 Sn6 Ca1 174.04(15) 1_455 2_655 ?

_refine_diff_density_max         2.017
_refine_diff_density_min         -2.150
_refine_diff_density_rms         0.292


_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Resid. Density on       Li1       1.97 eA-3  
RESPONSE: Artefact of absorption correction and mediocre crystal quality
;

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1938690'
loop_
_audit_author_name
_audit_author_address
'Svilen Bobev'
;University of Delaware
United States of America
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ca8.85 Li2 Sn10'
_chemical_formula_weight         1555.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.547(2)
_cell_length_b                   4.7638(5)
_cell_length_c                   11.4870(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.6030(10)
_cell_angle_gamma                90
_cell_volume                     1208.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5498
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      30.53

_exptl_crystal_description       block
_exptl_crystal_colour            grey
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.274
_exptl_crystal_F_000             1366
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    12.000
_shelx_estimated_absorpt_T_min   0.305
_shelx_estimated_absorpt_T_max   0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_T_max  0.27
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11062
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.810
_diffrn_reflns_theta_max         30.628
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2035
_reflns_number_gt                1908
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0189P)²+0.8825P] 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         2035
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0398
_refine_ls_wR_factor_gt          0.0392
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.05516(3) 0.0000 0.65052(6) 0.01104(14) Uani 1 2 d S T P . .
Ca2 Ca 0.10531(3) 0.0000 0.30789(7) 0.01183(14) Uani 1 2 d S T P . .
Ca3 Ca 0.20805(3) 0.0000 0.09185(6) 0.01081(13) Uani 1 2 d S T P . .
Ca4 Ca 0.30477(3) 0.0000 0.40252(7) 0.01228(14) Uani 1 2 d S T P . .
Ca5 Ca 0.0000 0.0000 0.0000 0.0139(4) Uani 0.843(5) 4 d S T P . .
Li1 Li 0.3689(3) 0.0000 0.1334(6) 0.0178(14) Uani 1 2 d S T P . .
Sn1 Sn 0.19131(2) 0.0000 0.80240(2) 0.01016(6) Uani 1 2 d S T P . .
Sn2 Sn 0.29465(2) 0.0000 0.68522(2) 0.01022(6) Uani 1 2 d S T P . .
Sn3 Sn 0.44453(2) 0.0000 0.54418(2) 0.00997(6) Uani 1 2 d S T P . .
Sn4 Sn 0.49905(2) 0.0000 0.20321(2) 0.01051(6) Uani 1 2 d S T P . .
Sn5 Sn 0.60780(2) 0.0000 0.10164(2) 0.01033(6) Uani 1 2 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
Ca1 Sn1 3.2113(8) . ?
Ca1 Sn3 3.2683(6) 7_546 ?
Ca1 Sn3 3.2683(6) 7_556 ?
Ca1 Sn4 3.2888(6) 7_556 ?
Ca1 Sn4 3.2888(6) 7_546 ?
Ca1 Sn3 3.4874(6) 3_445 ?
Ca1 Sn3 3.4874(6) 3_455 ?
Ca1 Li1 3.614(5) 7_556 ?
Ca1 Li1 3.614(5) 7_546 ?
Ca1 Ca2 3.7436(11) 5_556 ?
Ca1 Ca1 3.8323(14) 5_556 ?
Ca1 Ca4 4.0977(9) 7_556 ?
Ca2 Sn3 3.2546(6) 7_556 ?
Ca2 Sn3 3.2546(6) 7_546 ?
Ca2 Sn2 3.2703(6) 7_556 ?
Ca2 Sn2 3.2703(6) 7_546 ?
Ca2 Sn5 3.3680(6) 3_445 ?
Ca2 Sn5 3.3680(6) 3_455 ?
Ca2 Sn4 3.4207(6) 3_445 ?
Ca2 Sn4 3.4207(6) 3_455 ?
Ca2 Ca3 3.7199(11) . ?
Ca2 Ca1 3.7436(11) 5_556 ?
Ca2 Ca5 3.8430(8) . ?
Ca2 Ca4 4.2587(9) 7_556 ?
Ca3 Sn1 3.2699(8) 1_554 ?
Ca3 Sn5 3.3011(6) 3_445 ?
Ca3 Sn5 3.3011(6) 3_455 ?
Ca3 Sn1 3.3449(6) 7_556 ?
Ca3 Sn1 3.3449(6) 7_546 ?
Ca3 Sn2 3.5068(6) 7_556 ?
Ca3 Sn2 3.5068(6) 7_546 ?
Ca3 Li1 3.561(6) . ?
Ca3 Li1 3.684(5) 7_545 ?
Ca3 Li1 3.684(5) 7 ?
Ca3 Ca4 3.7895(11) . ?
Ca4 Sn3 3.2427(8) . ?
Ca4 Sn2 3.2873(6) 7_546 ?
Ca4 Sn2 3.2873(6) 7_556 ?
Ca4 Sn2 3.3008(9) . ?
Ca4 Sn1 3.3624(6) 7_546 ?
Ca4 Sn1 3.3624(6) 7_556 ?
Ca4 Li1 3.667(7) . ?
Ca4 Ca1 4.0978(9) 7_556 ?
Ca4 Ca1 4.0978(9) 7_546 ?
Ca4 Ca2 4.2587(9) 7_556 ?
Ca4 Ca2 4.2587(9) 7_546 ?
Ca5 Sn4 3.3381(3) 7_545 ?
Ca5 Sn4 3.3381(3) 3_455 ?
Ca5 Sn4 3.3381(3) 7 ?
Ca5 Sn4 3.3381(3) 3_445 ?
Ca5 Sn5 3.4356(3) 7_545 ?
Ca5 Sn5 3.4356(3) 3_455 ?
Ca5 Sn5 3.4356(3) 7 ?
Ca5 Sn5 3.4356(3) 3_445 ?
Ca5 Ca2 3.8430(8) 5 ?
Ca5 Ca1 4.4351(8) 1_554 ?
Ca5 Ca1 4.4351(8) 5_556 ?
Li1 Sn5 2.852(7) 5_655 ?
Li1 Sn4 2.883(6) . ?
Li1 Sn1 2.909(4) 7_546 ?
Li1 Sn1 2.909(4) 7_556 ?
Li1 Ca1 3.614(5) 7_556 ?
Li1 Ca1 3.614(5) 7_546 ?
Li1 Ca3 3.684(5) 7_545 ?
Li1 Ca3 3.684(5) 7 ?
Sn1 Li1 2.909(4) 7_546 ?
Sn1 Li1 2.909(4) 7_556 ?
Sn1 Sn2 2.9160(4) . ?
Sn1 Ca3 3.2699(8) 1_556 ?
Sn1 Ca3 3.3450(6) 7_556 ?
Sn1 Ca3 3.3450(6) 7_546 ?
Sn1 Ca4 3.3624(6) 7_546 ?
Sn1 Ca4 3.3624(6) 7_556 ?
Sn2 Sn5 2.9437(4) 5_656 ?
Sn2 Ca2 3.2704(6) 7_556 ?
Sn2 Ca2 3.2704(6) 7_546 ?
Sn2 Ca4 3.2873(6) 7_546 ?
Sn2 Ca4 3.2873(6) 7_556 ?
Sn2 Ca3 3.5068(6) 7_556 ?
Sn2 Ca3 3.5068(6) 7_546 ?
Sn3 Sn3 2.8823(5) 5_656 ?
Sn3 Sn4 2.9247(4) 5_656 ?
Sn3 Ca2 3.2545(6) 7_556 ?
Sn3 Ca2 3.2545(6) 7_546 ?
Sn3 Ca1 3.2683(6) 7_546 ?
Sn3 Ca1 3.2683(6) 7_556 ?
Sn3 Ca1 3.4874(6) 3 ?
Sn3 Ca1 3.4874(6) 3_545 ?
Sn4 Sn5 2.9198(4) . ?
Sn4 Sn3 2.9246(4) 5_656 ?
Sn4 Ca1 3.2888(6) 7_556 ?
Sn4 Ca1 3.2888(6) 7_546 ?
Sn4 Ca5 3.3381(3) 3_545 ?
Sn4 Ca5 3.3381(3) 3 ?
Sn4 Ca2 3.4207(6) 3 ?
Sn4 Ca2 3.4207(6) 3_545 ?
Sn5 Li1 2.852(7) 5_655 ?
Sn5 Sn2 2.9437(4) 5_656 ?
Sn5 Ca3 3.3011(6) 3 ?
Sn5 Ca3 3.3011(6) 3_545 ?
Sn5 Ca2 3.3680(6) 3 ?
Sn5 Ca2 3.3680(6) 3_545 ?
Sn5 Ca5 3.4356(3) 3_545 ?
Sn5 Ca5 3.4356(3) 3 ?

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
Sn1 Ca1 Sn3 103.795(16) . 7_546 ?
Sn1 Ca1 Sn3 103.795(16) . 7_556 ?
Sn3 Ca1 Sn3 93.57(2) 7_546 7_556 ?
Sn1 Ca1 Sn4 97.778(17) . 7_556 ?
Sn3 Ca1 Sn4 158.36(2) 7_546 7_556 ?
Sn3 Ca1 Sn4 82.757(10) 7_556 7_556 ?
Sn1 Ca1 Sn4 97.778(17) . 7_546 ?
Sn3 Ca1 Sn4 82.757(10) 7_546 7_546 ?
Sn3 Ca1 Sn4 158.36(2) 7_556 7_546 ?
Sn4 Ca1 Sn4 92.81(2) 7_556 7_546 ?
Sn1 Ca1 Sn3 136.762(9) . 3_445 ?
Sn3 Ca1 Sn3 50.381(10) 7_546 3_445 ?
Sn3 Ca1 Sn3 110.97(2) 7_556 3_445 ?
Sn4 Ca1 Sn3 111.13(2) 7_556 3_445 ?
Sn4 Ca1 Sn3 51.035(10) 7_546 3_445 ?
Sn1 Ca1 Sn3 136.762(9) . 3_455 ?
Sn3 Ca1 Sn3 110.97(2) 7_546 3_455 ?
Sn3 Ca1 Sn3 50.381(10) 7_556 3_455 ?
Sn4 Ca1 Sn3 51.035(9) 7_556 3_455 ?
Sn4 Ca1 Sn3 111.13(2) 7_546 3_455 ?
Sn3 Ca1 Sn3 86.158(18) 3_445 3_455 ?
Sn1 Ca1 Li1 50.03(8) . 7_556 ?
Sn3 Ca1 Li1 152.20(10) 7_546 7_556 ?
Sn3 Ca1 Li1 85.63(8) 7_556 7_556 ?
Sn4 Ca1 Li1 49.09(9) 7_556 7_556 ?
Sn4 Ca1 Li1 107.45(9) 7_546 7_556 ?
Sn3 Ca1 Li1 153.84(10) 3_445 7_556 ?
Sn3 Ca1 Li1 89.84(7) 3_455 7_556 ?
Sn1 Ca1 Li1 50.03(8) . 7_546 ?
Sn3 Ca1 Li1 85.63(8) 7_546 7_546 ?
Sn3 Ca1 Li1 152.20(10) 7_556 7_546 ?
Sn4 Ca1 Li1 107.45(9) 7_556 7_546 ?
Sn4 Ca1 Li1 49.09(9) 7_546 7_546 ?
Sn3 Ca1 Li1 89.84(7) 3_445 7_546 ?
Sn3 Ca1 Li1 153.84(10) 3_455 7_546 ?
Li1 Ca1 Li1 82.47(14) 7_556 7_546 ?
Sn1 Ca1 Ca2 140.67(3) . 5_556 ?
Sn3 Ca1 Ca2 102.850(17) 7_546 5_556 ?
Sn3 Ca1 Ca2 102.850(17) 7_556 5_556 ?
Sn4 Ca1 Ca2 57.776(13) 7_556 5_556 ?
Sn4 Ca1 Ca2 57.776(13) 7_546 5_556 ?
Sn3 Ca1 Ca2 53.354(12) 3_445 5_556 ?
Sn3 Ca1 Ca2 53.354(12) 3_455 5_556 ?
Li1 Ca1 Ca2 104.42(10) 7_556 5_556 ?
Li1 Ca1 Ca2 104.42(10) 7_546 5_556 ?
Sn1 Ca1 Ca1 150.03(3) . 5_556 ?
Sn3 Ca1 Ca1 58.183(14) 7_546 5_556 ?
Sn3 Ca1 Ca1 58.183(14) 7_556 5_556 ?
Sn4 Ca1 Ca1 102.74(2) 7_556 5_556 ?
Sn4 Ca1 Ca1 102.74(2) 7_546 5_556 ?
Sn3 Ca1 Ca1 52.785(12) 3_445 5_556 ?
Sn3 Ca1 Ca1 52.785(12) 3_455 5_556 ?
Li1 Ca1 Ca1 138.75(7) 7_556 5_556 ?
Li1 Ca1 Ca1 138.75(7) 7_546 5_556 ?
Ca2 Ca1 Ca1 69.30(2) 5_556 5_556 ?
Sn1 Ca1 Ca4 53.111(14) . 7_556 ?
Sn3 Ca1 Ca4 102.36(2) 7_546 7_556 ?
Sn3 Ca1 Ca4 50.720(13) 7_556 7_556 ?
Sn4 Ca1 Ca4 91.816(12) 7_556 7_556 ?
Sn4 Ca1 Ca4 150.89(2) 7_546 7_556 ?
Sn3 Ca1 Ca4 149.68(2) 3_445 7_556 ?
Sn3 Ca1 Ca4 93.969(12) 3_455 7_556 ?
Li1 Ca1 Ca4 56.36(10) 7_556 7_556 ?
Li1 Ca1 Ca4 102.26(9) 7_546 7_556 ?
Ca2 Ca1 Ca4 144.340(9) 5_556 7_556 ?
Ca1 Ca1 Ca4 104.22(2) 5_556 7_556 ?
Sn3 Ca2 Sn3 94.09(2) 7_556 7_546 ?
Sn3 Ca2 Sn2 76.304(10) 7_556 7_556 ?
Sn3 Ca2 Sn2 146.03(3) 7_546 7_556 ?
Sn3 Ca2 Sn2 146.03(3) 7_556 7_546 ?
Sn3 Ca2 Sn2 76.304(10) 7_546 7_546 ?
Sn2 Ca2 Sn2 93.49(2) 7_556 7_546 ?
Sn3 Ca2 Sn5 160.26(2) 7_556 3_445 ?
Sn3 Ca2 Sn5 84.610(10) 7_546 3_445 ?
Sn2 Ca2 Sn5 115.03(2) 7_556 3_445 ?
Sn2 Ca2 Sn5 52.622(9) 7_546 3_445 ?
Sn3 Ca2 Sn5 84.610(10) 7_556 3_455 ?
Sn3 Ca2 Sn5 160.26(2) 7_546 3_455 ?
Sn2 Ca2 Sn5 52.622(9) 7_556 3_455 ?
Sn2 Ca2 Sn5 115.03(2) 7_546 3_455 ?
Sn5 Ca2 Sn5 90.02(2) 3_445 3_455 ?
Sn3 Ca2 Sn4 113.71(2) 7_556 3_445 ?
Sn3 Ca2 Sn4 51.896(10) 7_546 3_445 ?
Sn2 Ca2 Sn4 161.18(3) 7_556 3_445 ?
Sn2 Ca2 Sn4 86.115(9) 7_546 3_445 ?
Sn5 Ca2 Sn4 50.940(9) 3_445 3_445 ?
Sn5 Ca2 Sn4 110.78(2) 3_455 3_445 ?
Sn3 Ca2 Sn4 51.896(10) 7_556 3_455 ?
Sn3 Ca2 Sn4 113.71(2) 7_546 3_455 ?
Sn2 Ca2 Sn4 86.115(9) 7_556 3_455 ?
Sn2 Ca2 Sn4 161.18(3) 7_546 3_455 ?
Sn5 Ca2 Sn4 110.78(2) 3_445 3_455 ?
Sn5 Ca2 Sn4 50.940(9) 3_455 3_455 ?
Sn4 Ca2 Sn4 88.265(19) 3_445 3_455 ?
Sn3 Ca2 Ca3 132.462(11) 7_556 . ?
Sn3 Ca2 Ca3 132.462(11) 7_546 . ?
Sn2 Ca2 Ca3 59.810(14) 7_556 . ?
Sn2 Ca2 Ca3 59.810(13) 7_546 . ?
Sn5 Ca2 Ca3 55.247(13) 3_445 . ?
Sn5 Ca2 Ca3 55.247(13) 3_455 . ?
Sn4 Ca2 Ca3 104.574(19) 3_445 . ?
Sn4 Ca2 Ca3 104.574(19) 3_455 . ?
Sn3 Ca2 Ca1 59.288(13) 7_556 5_556 ?
Sn3 Ca2 Ca1 59.288(13) 7_546 5_556 ?
Sn2 Ca2 Ca1 132.569(11) 7_556 5_556 ?
Sn2 Ca2 Ca1 132.569(11) 7_546 5_556 ?
Sn5 Ca2 Ca1 104.067(17) 3_445 5_556 ?
Sn5 Ca2 Ca1 104.067(17) 3_455 5_556 ?
Sn4 Ca2 Ca1 54.426(12) 3_445 5_556 ?
Sn4 Ca2 Ca1 54.426(12) 3_455 5_556 ?
Ca3 Ca2 Ca1 146.37(3) . 5_556 ?
Sn3 Ca2 Ca5 105.437(16) 7_556 . ?
Sn3 Ca2 Ca5 105.437(16) 7_546 . ?
Sn2 Ca2 Ca5 108.526(17) 7_556 . ?
Sn2 Ca2 Ca5 108.526(17) 7_546 . ?
Sn5 Ca2 Ca5 56.444(12) 3_445 . ?
Sn5 Ca2 Ca5 56.444(12) 3_455 . ?
Sn4 Ca2 Ca5 54.341(11) 3_445 . ?
Sn4 Ca2 Ca5 54.341(11) 3_455 . ?
Ca3 Ca2 Ca5 74.837(19) . . ?
Ca1 Ca2 Ca5 71.536(18) 5_556 . ?
Sn3 Ca2 Ca4 48.925(13) 7_556 7_556 ?
Sn3 Ca2 Ca4 99.30(2) 7_546 7_556 ?
Sn2 Ca2 Ca4 49.917(13) 7_556 7_556 ?
Sn2 Ca2 Ca4 99.84(2) 7_546 7_556 ?
Sn5 Ca2 Ca4 150.73(2) 3_445 7_556 ?
Sn5 Ca2 Ca4 94.661(12) 3_455 7_556 ?
Sn4 Ca2 Ca4 148.62(2) 3_445 7_556 ?
Sn4 Ca2 Ca4 94.293(12) 3_455 7_556 ?
Ca3 Ca2 Ca4 104.99(2) . 7_556 ?
Ca1 Ca2 Ca4 102.76(2) 5_556 7_556 ?
Ca5 Ca2 Ca4 145.875(9) . 7_556 ?
Sn1 Ca3 Sn5 95.442(16) 1_554 3_445 ?
Sn1 Ca3 Sn5 95.442(16) 1_554 3_455 ?
Sn5 Ca3 Sn5 92.36(2) 3_445 3_455 ?
Sn1 Ca3 Sn1 107.480(16) 1_554 7_556 ?
Sn5 Ca3 Sn1 157.01(2) 3_445 7_556 ?
Sn5 Ca3 Sn1 83.853(10) 3_455 7_556 ?
Sn1 Ca3 Sn1 107.480(16) 1_554 7_546 ?
Sn5 Ca3 Sn1 83.853(10) 3_445 7_546 ?
Sn5 Ca3 Sn1 157.01(3) 3_455 7_546 ?
Sn1 Ca3 Sn1 90.81(2) 7_556 7_546 ?
Sn1 Ca3 Sn2 136.644(10) 1_554 7_556 ?
Sn5 Ca3 Sn2 110.65(2) 3_445 7_556 ?
Sn5 Ca3 Sn2 51.129(9) 3_455 7_556 ?
Sn1 Ca3 Sn2 50.306(9) 7_556 7_556 ?
Sn1 Ca3 Sn2 109.19(2) 7_546 7_556 ?
Sn1 Ca3 Sn2 136.644(10) 1_554 7_546 ?
Sn5 Ca3 Sn2 51.129(9) 3_445 7_546 ?
Sn5 Ca3 Sn2 110.65(2) 3_455 7_546 ?
Sn1 Ca3 Sn2 109.19(2) 7_556 7_546 ?
Sn1 Ca3 Sn2 50.307(9) 7_546 7_546 ?
Sn2 Ca3 Sn2 85.566(19) 7_556 7_546 ?
Sn1 Ca3 Li1 92.43(11) 1_554 . ?
Sn5 Ca3 Li1 132.94(2) 3_445 . ?
Sn5 Ca3 Li1 132.94(2) 3_455 . ?
Sn1 Ca3 Li1 49.71(4) 7_556 . ?
Sn1 Ca3 Li1 49.71(4) 7_546 . ?
Sn2 Ca3 Li1 93.96(8) 7_556 . ?
Sn2 Ca3 Li1 93.96(8) 7_546 . ?
Sn1 Ca3 Li1 49.02(9) 1_554 7_545 ?
Sn5 Ca3 Li1 47.81(9) 3_445 7_545 ?
Sn5 Ca3 Li1 105.16(8) 3_455 7_545 ?
Sn1 Ca3 Li1 154.78(10) 7_556 7_545 ?
Sn1 Ca3 Li1 89.07(7) 7_546 7_545 ?
Sn2 Ca3 Li1 151.30(10) 7_556 7_545 ?
Sn2 Ca3 Li1 89.93(8) 7_546 7_545 ?
Li1 Ca3 Li1 114.65(10) . 7_545 ?
Sn1 Ca3 Li1 49.02(9) 1_554 7 ?
Sn5 Ca3 Li1 105.16(8) 3_445 7 ?
Sn5 Ca3 Li1 47.81(9) 3_455 7 ?
Sn1 Ca3 Li1 89.07(7) 7_556 7 ?
Sn1 Ca3 Li1 154.78(10) 7_546 7 ?
Sn2 Ca3 Li1 89.93(8) 7_556 7 ?
Sn2 Ca3 Li1 151.30(10) 7_546 7 ?
Li1 Ca3 Li1 114.65(10) . 7 ?
Li1 Ca3 Li1 80.57(13) 7_545 7 ?
Sn1 Ca3 Ca2 135.92(3) 1_554 . ?
Sn5 Ca3 Ca2 56.957(13) 3_445 . ?
Sn5 Ca3 Ca2 56.957(13) 3_455 . ?
Sn1 Ca3 Ca2 103.044(18) 7_556 . ?
Sn1 Ca3 Ca2 103.044(18) 7_546 . ?
Sn2 Ca3 Ca2 53.715(12) 7_556 . ?
Sn2 Ca3 Ca2 53.715(13) 7_546 . ?
Li1 Ca3 Ca2 131.66(11) . . ?
Li1 Ca3 Ca2 101.54(10) 7_545 . ?
Li1 Ca3 Ca2 101.54(10) 7 . ?
Sn1 Ca3 Ca4 152.18(3) 1_554 . ?
Sn5 Ca3 Ca4 103.663(18) 3_445 . ?
Sn5 Ca3 Ca4 103.663(18) 3_455 . ?
Sn1 Ca3 Ca4 55.818(12) 7_556 . ?
Sn1 Ca3 Ca4 55.818(12) 7_546 . ?
Sn2 Ca3 Ca4 53.385(12) 7_556 . ?
Sn2 Ca3 Ca4 53.385(13) 7_546 . ?
Li1 Ca3 Ca4 59.75(11) . . ?
Li1 Ca3 Ca4 139.63(7) 7_545 . ?
Li1 Ca3 Ca4 139.63(7) 7 . ?
Ca2 Ca3 Ca4 71.90(2) . . ?
Sn3 Ca4 Sn2 133.458(10) . 7_546 ?
Sn3 Ca4 Sn2 133.458(10) . 7_556 ?
Sn2 Ca4 Sn2 92.87(2) 7_546 7_556 ?
Sn3 Ca4 Sn2 76.042(17) . . ?
Sn2 Ca4 Sn2 97.112(17) 7_546 . ?
Sn2 Ca4 Sn2 97.112(17) 7_556 . ?
Sn3 Ca4 Sn1 101.049(17) . 7_546 ?
Sn2 Ca4 Sn1 52.002(9) 7_546 7_546 ?
Sn2 Ca4 Sn1 114.26(2) 7_556 7_546 ?
Sn2 Ca4 Sn1 134.868(10) . 7_546 ?
Sn3 Ca4 Sn1 101.049(17) . 7_556 ?
Sn2 Ca4 Sn1 114.26(2) 7_546 7_556 ?
Sn2 Ca4 Sn1 52.002(9) 7_556 7_556 ?
Sn2 Ca4 Sn1 134.868(10) . 7_556 ?
Sn1 Ca4 Sn1 90.21(2) 7_546 7_556 ?
Sn3 Ca4 Li1 85.13(10) . . ?
Sn2 Ca4 Li1 95.83(7) 7_546 . ?
Sn2 Ca4 Li1 95.83(7) 7_556 . ?
Sn2 Ca4 Li1 161.17(10) . . ?
Sn1 Ca4 Li1 48.66(3) 7_546 . ?
Sn1 Ca4 Li1 48.66(3) 7_556 . ?
Sn3 Ca4 Ca3 142.15(3) . . ?
Sn2 Ca4 Ca3 58.900(13) 7_546 . ?
Sn2 Ca4 Ca3 58.900(13) 7_556 . ?
Sn2 Ca4 Ca3 141.80(2) . . ?
Sn1 Ca4 Ca3 55.380(13) 7_546 . ?
Sn1 Ca4 Ca3 55.380(13) 7_556 . ?
Li1 Ca4 Ca3 57.03(10) . . ?
Sn3 Ca4 Ca1 51.276(13) . 7_556 ?
Sn2 Ca4 Ca1 150.93(2) 7_546 7_556 ?
Sn2 Ca4 Ca1 91.816(12) 7_556 7_556 ?
Sn2 Ca4 Ca1 110.740(19) . 7_556 ?
Sn1 Ca4 Ca1 100.26(2) 7_546 7_556 ?
Sn1 Ca4 Ca1 49.807(12) 7_556 7_556 ?
Li1 Ca4 Ca1 55.13(7) . 7_556 ?
Ca3 Ca4 Ca1 100.06(2) . 7_556 ?
Sn3 Ca4 Ca1 51.276(13) . 7_546 ?
Sn2 Ca4 Ca1 91.816(12) 7_546 7_546 ?
Sn2 Ca4 Ca1 150.93(2) 7_556 7_546 ?
Sn2 Ca4 Ca1 110.740(19) . 7_546 ?
Sn1 Ca4 Ca1 49.807(12) 7_546 7_546 ?
Sn1 Ca4 Ca1 100.26(2) 7_556 7_546 ?
Li1 Ca4 Ca1 55.13(7) . 7_546 ?
Ca3 Ca4 Ca1 100.06(2) . 7_546 ?
Ca1 Ca4 Ca1 71.078(18) 7_556 7_546 ?
Sn3 Ca4 Ca2 49.166(13) . 7_556 ?
Sn2 Ca4 Ca2 146.40(2) 7_546 7_556 ?
Sn2 Ca4 Ca2 91.283(12) 7_556 7_556 ?
Sn2 Ca4 Ca2 49.292(14) . 7_556 ?
Sn1 Ca4 Ca2 150.19(2) 7_546 7_556 ?
Sn1 Ca4 Ca2 94.315(12) 7_556 7_556 ?
Li1 Ca4 Ca2 116.88(8) . 7_556 ?
Ca3 Ca4 Ca2 145.992(9) . 7_556 ?
Ca1 Ca4 Ca2 62.031(15) 7_556 7_556 ?
Ca1 Ca4 Ca2 100.44(2) 7_546 7_556 ?
Sn3 Ca4 Ca2 49.166(13) . 7_546 ?
Sn2 Ca4 Ca2 91.283(12) 7_546 7_546 ?
Sn2 Ca4 Ca2 146.40(2) 7_556 7_546 ?
Sn2 Ca4 Ca2 49.292(14) . 7_546 ?
Sn1 Ca4 Ca2 94.315(12) 7_546 7_546 ?
Sn1 Ca4 Ca2 150.19(2) 7_556 7_546 ?
Li1 Ca4 Ca2 116.88(8) . 7_546 ?
Ca3 Ca4 Ca2 145.992(9) . 7_546 ?
Ca1 Ca4 Ca2 100.44(2) 7_556 7_546 ?
Ca1 Ca4 Ca2 62.031(16) 7_546 7_546 ?
Ca2 Ca4 Ca2 68.016(18) 7_556 7_546 ?
Sn4 Ca5 Sn4 180.0 7_545 3_455 ?
Sn4 Ca5 Sn4 91.049(10) 7_545 7 ?
Sn4 Ca5 Sn4 88.951(10) 3_455 7 ?
Sn4 Ca5 Sn4 88.951(10) 7_545 3_445 ?
Sn4 Ca5 Sn4 91.049(10) 3_455 3_445 ?
Sn4 Ca5 Sn4 180.0 7 3_445 ?
Sn4 Ca5 Sn5 51.044(6) 7_545 7_545 ?
Sn4 Ca5 Sn5 128.956(6) 3_455 7_545 ?
Sn4 Ca5 Sn5 111.143(8) 7 7_545 ?
Sn4 Ca5 Sn5 68.857(8) 3_445 7_545 ?
Sn4 Ca5 Sn5 128.956(6) 7_545 3_455 ?
Sn4 Ca5 Sn5 51.044(6) 3_455 3_455 ?
Sn4 Ca5 Sn5 68.857(8) 7 3_455 ?
Sn4 Ca5 Sn5 111.143(8) 3_445 3_455 ?
Sn5 Ca5 Sn5 180.0 7_545 3_455 ?
Sn4 Ca5 Sn5 111.143(8) 7_545 7 ?
Sn4 Ca5 Sn5 68.857(7) 3_455 7 ?
Sn4 Ca5 Sn5 51.044(7) 7 7 ?
Sn4 Ca5 Sn5 128.956(7) 3_445 7 ?
Sn5 Ca5 Sn5 87.785(9) 7_545 7 ?
Sn5 Ca5 Sn5 92.215(9) 3_455 7 ?
Sn4 Ca5 Sn5 68.857(7) 7_545 3_445 ?
Sn4 Ca5 Sn5 111.143(8) 3_455 3_445 ?
Sn4 Ca5 Sn5 128.956(7) 7 3_445 ?
Sn4 Ca5 Sn5 51.044(7) 3_445 3_445 ?
Sn5 Ca5 Sn5 92.215(9) 7_545 3_445 ?
Sn5 Ca5 Sn5 87.785(9) 3_455 3_445 ?
Sn5 Ca5 Sn5 180.0 7 3_445 ?
Sn4 Ca5 Ca2 56.367(8) 7_545 5 ?
Sn4 Ca5 Ca2 123.633(8) 3_455 5 ?
Sn4 Ca5 Ca2 56.367(8) 7 5 ?
Sn4 Ca5 Ca2 123.633(8) 3_445 5 ?
Sn5 Ca5 Ca2 54.781(7) 7_545 5 ?
Sn5 Ca5 Ca2 125.219(7) 3_455 5 ?
Sn5 Ca5 Ca2 54.781(7) 7 5 ?
Sn5 Ca5 Ca2 125.219(7) 3_445 5 ?
Sn4 Ca5 Ca2 123.633(8) 7_545 . ?
Sn4 Ca5 Ca2 56.367(8) 3_455 . ?
Sn4 Ca5 Ca2 123.633(8) 7 . ?
Sn4 Ca5 Ca2 56.367(8) 3_445 . ?
Sn5 Ca5 Ca2 125.219(7) 7_545 . ?
Sn5 Ca5 Ca2 54.781(7) 3_455 . ?
Sn5 Ca5 Ca2 125.219(7) 7 . ?
Sn5 Ca5 Ca2 54.781(7) 3_445 . ?
Ca2 Ca5 Ca2 180.0 5 . ?
Sn4 Ca5 Ca1 47.518(6) 7_545 1_554 ?
Sn4 Ca5 Ca1 132.482(6) 3_455 1_554 ?
Sn4 Ca5 Ca1 47.518(6) 7 1_554 ?
Sn4 Ca5 Ca1 132.482(6) 3_445 1_554 ?
Sn5 Ca5 Ca1 90.025(8) 7_545 1_554 ?
Sn5 Ca5 Ca1 89.975(8) 3_455 1_554 ?
Sn5 Ca5 Ca1 90.025(8) 7 1_554 ?
Sn5 Ca5 Ca1 89.975(8) 3_445 1_554 ?
Ca2 Ca5 Ca1 53.189(15) 5 1_554 ?
Ca2 Ca5 Ca1 126.810(15) . 1_554 ?
Sn4 Ca5 Ca1 132.482(6) 7_545 5_556 ?
Sn4 Ca5 Ca1 47.518(6) 3_455 5_556 ?
Sn4 Ca5 Ca1 132.482(6) 7 5_556 ?
Sn4 Ca5 Ca1 47.518(6) 3_445 5_556 ?
Sn5 Ca5 Ca1 89.975(8) 7_545 5_556 ?
Sn5 Ca5 Ca1 90.025(8) 3_455 5_556 ?
Sn5 Ca5 Ca1 89.975(8) 7 5_556 ?
Sn5 Ca5 Ca1 90.025(8) 3_445 5_556 ?
Ca2 Ca5 Ca1 126.811(15) 5 5_556 ?
Ca2 Ca5 Ca1 53.190(15) . 5_556 ?
Ca1 Ca5 Ca1 180.000(17) 1_554 5_556 ?
Sn5 Li1 Sn4 83.82(17) 5_655 . ?
Sn5 Li1 Sn1 115.10(14) 5_655 7_546 ?
Sn4 Li1 Sn1 115.48(14) . 7_546 ?
Sn5 Li1 Sn1 115.10(14) 5_655 7_556 ?
Sn4 Li1 Sn1 115.48(14) . 7_556 ?
Sn1 Li1 Sn1 109.9(2) 7_546 7_556 ?
Sn5 Li1 Ca3 104.47(18) 5_655 . ?
Sn4 Li1 Ca3 171.7(2) . . ?
Sn1 Li1 Ca3 61.28(11) 7_546 . ?
Sn1 Li1 Ca3 61.28(11) 7_556 . ?
Sn5 Li1 Ca1 119.87(14) 5_655 7_556 ?
Sn4 Li1 Ca1 59.57(10) . 7_556 ?
Sn1 Li1 Ca1 123.1(2) 7_546 7_556 ?
Sn1 Li1 Ca1 57.79(7) 7_556 7_556 ?
Ca3 Li1 Ca1 114.90(14) . 7_556 ?
Sn5 Li1 Ca1 119.87(14) 5_655 7_546 ?
Sn4 Li1 Ca1 59.57(10) . 7_546 ?
Sn1 Li1 Ca1 57.79(7) 7_546 7_546 ?
Sn1 Li1 Ca1 123.1(2) 7_556 7_546 ?
Ca3 Li1 Ca1 114.90(14) . 7_546 ?
Ca1 Li1 Ca1 82.47(14) 7_556 7_546 ?
Sn5 Li1 Ca4 167.7(2) 5_655 . ?
Sn4 Li1 Ca4 108.50(19) . . ?
Sn1 Li1 Ca4 60.20(11) 7_546 . ?
Sn1 Li1 Ca4 60.20(11) 7_556 . ?
Ca3 Li1 Ca4 63.22(11) . . ?
Ca1 Li1 Ca4 68.50(11) 7_556 . ?
Ca1 Li1 Ca4 68.50(11) 7_546 . ?
Sn5 Li1 Ca3 59.05(10) 5_655 7_545 ?
Sn4 Li1 Ca3 120.31(15) . 7_545 ?
Sn1 Li1 Ca3 58.05(7) 7_546 7_545 ?
Sn1 Li1 Ca3 121.99(19) 7_556 7_545 ?
Ca3 Li1 Ca3 65.35(10) . 7_545 ?
Ca1 Li1 Ca3 178.83(17) 7_556 7_545 ?
Ca1 Li1 Ca3 98.477(13) 7_546 7_545 ?
Ca4 Li1 Ca3 112.48(13) . 7_545 ?
Sn5 Li1 Ca3 59.05(10) 5_655 7 ?
Sn4 Li1 Ca3 120.31(15) . 7 ?
Sn1 Li1 Ca3 121.99(19) 7_546 7 ?
Sn1 Li1 Ca3 58.05(7) 7_556 7 ?
Ca3 Li1 Ca3 65.35(10) . 7 ?
Ca1 Li1 Ca3 98.477(13) 7_556 7 ?
Ca1 Li1 Ca3 178.83(17) 7_546 7 ?
Ca4 Li1 Ca3 112.48(13) . 7 ?
Ca3 Li1 Ca3 80.57(13) 7_545 7 ?
Li1 Sn1 Li1 109.9(2) 7_546 7_556 ?
Li1 Sn1 Sn2 125.03(10) 7_546 . ?
Li1 Sn1 Sn2 125.03(10) 7_556 . ?
Li1 Sn1 Ca1 72.18(12) 7_546 . ?
Li1 Sn1 Ca1 72.18(12) 7_556 . ?
Sn2 Sn1 Ca1 120.963(17) . . ?
Li1 Sn1 Ca3 72.93(13) 7_546 1_556 ?
Li1 Sn1 Ca3 72.93(13) 7_556 1_556 ?
Sn2 Sn1 Ca3 121.995(16) . 1_556 ?
Ca1 Sn1 Ca3 117.042(19) . 1_556 ?
Li1 Sn1 Ca3 143.90(13) 7_546 7_556 ?
Li1 Sn1 Ca3 69.01(11) 7_556 7_556 ?
Sn2 Sn1 Ca3 67.727(13) . 7_556 ?
Ca1 Sn1 Ca3 134.570(10) . 7_556 ?
Ca3 Sn1 Ca3 72.519(16) 1_556 7_556 ?
Li1 Sn1 Ca3 69.01(11) 7_546 7_546 ?
Li1 Sn1 Ca3 143.90(13) 7_556 7_546 ?
Sn2 Sn1 Ca3 67.727(13) . 7_546 ?
Ca1 Sn1 Ca3 134.570(10) . 7_546 ?
Ca3 Sn1 Ca3 72.519(16) 1_556 7_546 ?
Ca3 Sn1 Ca3 90.810(19) 7_556 7_546 ?
Li1 Sn1 Ca4 71.14(12) 7_546 7_546 ?
Li1 Sn1 Ca4 146.81(13) 7_556 7_546 ?
Sn2 Sn1 Ca4 62.673(13) . 7_546 ?
Ca1 Sn1 Ca4 77.083(16) . 7_546 ?
Ca3 Sn1 Ca4 134.261(11) 1_556 7_546 ?
Ca3 Sn1 Ca4 130.337(18) 7_556 7_546 ?
Ca3 Sn1 Ca4 68.802(16) 7_546 7_546 ?
Li1 Sn1 Ca4 146.81(13) 7_546 7_556 ?
Li1 Sn1 Ca4 71.14(12) 7_556 7_556 ?
Sn2 Sn1 Ca4 62.673(13) . 7_556 ?
Ca1 Sn1 Ca4 77.083(16) . 7_556 ?
Ca3 Sn1 Ca4 134.261(11) 1_556 7_556 ?
Ca3 Sn1 Ca4 68.802(16) 7_556 7_556 ?
Ca3 Sn1 Ca4 130.337(18) 7_546 7_556 ?
Ca4 Sn1 Ca4 90.21(2) 7_546 7_556 ?
Sn1 Sn2 Sn5 98.554(12) . 5_656 ?
Sn1 Sn2 Ca2 126.876(12) . 7_556 ?
Sn5 Sn2 Ca2 65.393(14) 5_656 7_556 ?
Sn1 Sn2 Ca2 126.876(12) . 7_546 ?
Sn5 Sn2 Ca2 65.393(14) 5_656 7_546 ?
Ca2 Sn2 Ca2 93.49(2) 7_556 7_546 ?
Sn1 Sn2 Ca4 65.324(14) . 7_546 ?
Sn5 Sn2 Ca4 127.183(12) 5_656 7_546 ?
Ca2 Sn2 Ca4 163.67(2) 7_556 7_546 ?
Ca2 Sn2 Ca4 84.503(15) 7_546 7_546 ?
Sn1 Sn2 Ca4 65.324(14) . 7_556 ?
Sn5 Sn2 Ca4 127.183(12) 5_656 7_556 ?
Ca2 Sn2 Ca4 84.503(15) 7_556 7_556 ?
Ca2 Sn2 Ca4 163.67(2) 7_546 7_556 ?
Ca4 Sn2 Ca4 92.87(2) 7_546 7_556 ?
Sn1 Sn2 Ca4 132.370(15) . . ?
Sn5 Sn2 Ca4 129.076(16) 5_656 . ?
Ca2 Sn2 Ca4 80.793(16) 7_556 . ?
Ca2 Sn2 Ca4 80.793(16) 7_546 . ?
Ca4 Sn2 Ca4 82.889(17) 7_546 . ?
Ca4 Sn2 Ca4 82.889(17) 7_556 . ?
Sn1 Sn2 Ca3 61.967(12) . 7_556 ?
Sn5 Sn2 Ca3 60.821(13) 5_656 7_556 ?
Ca2 Sn2 Ca3 66.475(17) 7_556 7_556 ?
Ca2 Sn2 Ca3 126.174(18) 7_546 7_556 ?
Ca4 Sn2 Ca3 127.233(18) 7_546 7_556 ?
Ca4 Sn2 Ca3 67.714(16) 7_556 7_556 ?
Ca4 Sn2 Ca3 137.156(9) . 7_556 ?
Sn1 Sn2 Ca3 61.967(12) . 7_546 ?
Sn5 Sn2 Ca3 60.821(13) 5_656 7_546 ?
Ca2 Sn2 Ca3 126.174(18) 7_556 7_546 ?
Ca2 Sn2 Ca3 66.475(17) 7_546 7_546 ?
Ca4 Sn2 Ca3 67.714(16) 7_546 7_546 ?
Ca4 Sn2 Ca3 127.233(18) 7_556 7_546 ?
Ca4 Sn2 Ca3 137.156(9) . 7_546 ?
Ca3 Sn2 Ca3 85.565(19) 7_556 7_546 ?
Sn3 Sn3 Sn4 96.563(13) 5_656 5_656 ?
Sn3 Sn3 Ca4 130.377(19) 5_656 . ?
Sn4 Sn3 Ca4 133.060(16) 5_656 . ?
Sn3 Sn3 Ca2 126.805(12) 5_656 7_556 ?
Sn4 Sn3 Ca2 66.979(14) 5_656 7_556 ?
Ca4 Sn3 Ca2 81.910(17) . 7_556 ?
Sn3 Sn3 Ca2 126.805(12) 5_656 7_546 ?
Sn4 Sn3 Ca2 66.979(14) 5_656 7_546 ?
Ca4 Sn3 Ca2 81.910(17) . 7_546 ?
Ca2 Sn3 Ca2 94.09(2) 7_556 7_546 ?
Sn3 Sn3 Ca1 68.752(13) 5_656 7_546 ?
Sn4 Sn3 Ca1 128.214(12) 5_656 7_546 ?
Ca4 Sn3 Ca1 78.006(16) . 7_546 ?
Ca2 Sn3 Ca1 159.909(19) 7_556 7_546 ?
Ca2 Sn3 Ca1 82.669(15) 7_546 7_546 ?
Sn3 Sn3 Ca1 68.752(13) 5_656 7_556 ?
Sn4 Sn3 Ca1 128.214(12) 5_656 7_556 ?
Ca4 Sn3 Ca1 78.006(16) . 7_556 ?
Ca2 Sn3 Ca1 82.669(15) 7_556 7_556 ?
Ca2 Sn3 Ca1 159.909(19) 7_546 7_556 ?
Ca1 Sn3 Ca1 93.57(2) 7_546 7_556 ?
Sn3 Sn3 Ca1 60.866(13) 5_656 3 ?
Sn4 Sn3 Ca1 60.969(12) 5_656 3 ?
Ca4 Sn3 Ca1 136.902(9) . 3 ?
Ca2 Sn3 Ca1 67.355(17) 7_556 3 ?
Ca2 Sn3 Ca1 127.932(18) 7_546 3 ?
Ca1 Sn3 Ca1 129.618(10) 7_546 3 ?
Ca1 Sn3 Ca1 69.03(2) 7_556 3 ?
Sn3 Sn3 Ca1 60.866(13) 5_656 3_545 ?
Sn4 Sn3 Ca1 60.969(12) 5_656 3_545 ?
Ca4 Sn3 Ca1 136.902(9) . 3_545 ?
Ca2 Sn3 Ca1 127.932(18) 7_556 3_545 ?
Ca2 Sn3 Ca1 67.355(17) 7_546 3_545 ?
Ca1 Sn3 Ca1 69.03(2) 7_546 3_545 ?
Ca1 Sn3 Ca1 129.618(10) 7_556 3_545 ?
Ca1 Sn3 Ca1 86.158(18) 3 3_545 ?
Li1 Sn4 Sn5 141.14(13) . . ?
Li1 Sn4 Sn3 119.44(13) . 5_656 ?
Sn5 Sn4 Sn3 99.428(11) . 5_656 ?
Li1 Sn4 Ca1 71.34(9) . 7_556 ?
Sn5 Sn4 Ca1 129.228(11) . 7_556 ?
Sn3 Sn4 Ca1 67.994(14) 5_656 7_556 ?
Li1 Sn4 Ca1 71.34(9) . 7_546 ?
Sn5 Sn4 Ca1 129.228(11) . 7_546 ?
Sn3 Sn4 Ca1 67.994(14) 5_656 7_546 ?
Ca1 Sn4 Ca1 92.81(2) 7_556 7_546 ?
Li1 Sn4 Ca5 87.41(9) . 3_545 ?
Sn5 Sn4 Ca5 66.205(6) . 3_545 ?
Sn3 Sn4 Ca5 129.132(6) 5_656 3_545 ?
Ca1 Sn4 Ca5 158.334(14) 7_556 3_545 ?
Ca1 Sn4 Ca5 84.017(12) 7_546 3_545 ?
Li1 Sn4 Ca5 87.41(9) . 3 ?
Sn5 Sn4 Ca5 66.205(6) . 3 ?
Sn3 Sn4 Ca5 129.132(6) 5_656 3 ?
Ca1 Sn4 Ca5 84.017(12) 7_556 3 ?
Ca1 Sn4 Ca5 158.334(14) 7_546 3 ?
Ca5 Sn4 Ca5 91.050(10) 3_545 3 ?
Li1 Sn4 Ca2 134.41(3) . 3 ?
Sn5 Sn4 Ca2 63.598(13) . 3 ?
Sn3 Sn4 Ca2 61.124(13) 5_656 3 ?
Ca1 Sn4 Ca2 67.795(16) 7_556 3 ?
Ca1 Sn4 Ca2 129.102(18) 7_546 3 ?
Ca5 Sn4 Ca2 129.802(13) 3_545 3 ?
Ca5 Sn4 Ca2 69.292(13) 3 3 ?
Li1 Sn4 Ca2 134.41(3) . 3_545 ?
Sn5 Sn4 Ca2 63.598(13) . 3_545 ?
Sn3 Sn4 Ca2 61.124(13) 5_656 3_545 ?
Ca1 Sn4 Ca2 129.102(18) 7_556 3_545 ?
Ca1 Sn4 Ca2 67.795(16) 7_546 3_545 ?
Ca5 Sn4 Ca2 69.292(12) 3_545 3_545 ?
Ca5 Sn4 Ca2 129.802(13) 3 3_545 ?
Ca2 Sn4 Ca2 88.266(19) 3 3_545 ?
Li1 Sn5 Sn4 135.05(12) 5_655 . ?
Li1 Sn5 Sn2 122.56(12) 5_655 5_656 ?
Sn4 Sn5 Sn2 102.395(12) . 5_656 ?
Li1 Sn5 Ca3 73.14(8) 5_655 3 ?
Sn4 Sn5 Ca3 130.500(11) . 3 ?
Sn2 Sn5 Ca3 68.049(14) 5_656 3 ?
Li1 Sn5 Ca3 73.14(8) 5_655 3_545 ?
Sn4 Sn5 Ca3 130.500(11) . 3_545 ?
Sn2 Sn5 Ca3 68.049(13) 5_656 3_545 ?
Ca3 Sn5 Ca3 92.36(2) 3 3_545 ?
Li1 Sn5 Ca2 134.28(2) 5_655 3 ?
Sn4 Sn5 Ca2 65.462(12) . 3 ?
Sn2 Sn5 Ca2 61.985(13) 5_656 3 ?
Ca3 Sn5 Ca2 67.797(16) 3 3 ?
Ca3 Sn5 Ca2 129.991(18) 3_545 3 ?
Li1 Sn5 Ca2 134.28(2) 5_655 3_545 ?
Sn4 Sn5 Ca2 65.462(13) . 3_545 ?
Sn2 Sn5 Ca2 61.985(13) 5_656 3_545 ?
Ca3 Sn5 Ca2 129.991(18) 3 3_545 ?
Ca3 Sn5 Ca2 67.797(16) 3_545 3_545 ?
Ca2 Sn5 Ca2 90.02(2) 3 3_545 ?
Li1 Sn5 Ca5 86.04(9) 5_655 3_545 ?
Sn4 Sn5 Ca5 62.751(7) . 3_545 ?
Sn2 Sn5 Ca5 129.927(6) 5_656 3_545 ?
Ca3 Sn5 Ca5 158.617(15) 3 3_545 ?
Ca3 Sn5 Ca5 86.024(12) 3_545 3_545 ?
Ca2 Sn5 Ca5 128.213(13) 3 3_545 ?
Ca2 Sn5 Ca5 68.775(13) 3_545 3_545 ?
Li1 Sn5 Ca5 86.04(9) 5_655 3 ?
Sn4 Sn5 Ca5 62.751(7) . 3 ?
Sn2 Sn5 Ca5 129.927(6) 5_656 3 ?
Ca3 Sn5 Ca5 86.024(13) 3 3 ?
Ca3 Sn5 Ca5 158.617(15) 3_545 3 ?
Ca2 Sn5 Ca5 68.775(12) 3 3 ?
Ca2 Sn5 Ca5 128.213(13) 3_545 3 ?
Ca5 Sn5 Ca5 87.785(9) 3_545 3 ?

_refine_diff_density_max         0.948
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.186

